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The crystal structure of penta­cyclo­hexyl­oxy­phospho­rane, C30H55O5P, has been determined at 180 (2) K. In space group P1, there are four independent mol­ecules in the unit cell, each displaying trigonal bipyramidal geometry at the P atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801015951/cf6107sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801015951/cf6107Isup2.hkl
Contains datablock I

CCDC reference: 175992

Key indicators

  • Single-crystal X-ray study
  • T = 180 K
  • Mean [sigma](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


Yellow Alert 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

Comment top

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.

Experimental top

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.

Refinement top

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.

Computing details top

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.

Figures top
[Figure 1] Fig. 1. One of the four independent molecules in the asymmetric unit of (I) with displacement ellipsoids at the 50% probability level. In the deposited tables, independent molecules are distinguished by _n (n = 1–4).
Pentacyclohexyloxyphosphorane top
Crystal data top
C30H55O5PZ = 4
Mr = 526.71F(000) = 1160
Triclinic, P1Dx = 1.143 Mg m3
a = 10.0853 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.0892 (2) ÅCell parameters from 37465 reflections
c = 30.1129 (7) Åθ = 1.0–25.0°
α = 88.403 (2)°µ = 0.12 mm1
β = 88.589 (9)°T = 180 K
γ = 90.021 (1)°Block, colourless
V = 3061.95 (11) Å30.37 × 0.32 × 0.32 mm
Data collection top
Nonius KappaCCD
diffractometer
12562 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.042
Graphite monochromatorθmax = 25.0°, θmin = 3.6°
Thin–slice ω and ϕ scansh = 119
22250 measured reflectionsk = 118
13809 independent reflectionsl = 3533
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.044H-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 reflectionsΔρmax = 0.21 e Å3
1297 parametersΔρmin = 0.28 e Å3
3 restraintsAbsolute structure: Flack (1983), 3513 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (7)
Crystal data top
C30H55O5Pγ = 90.021 (1)°
Mr = 526.71V = 3061.95 (11) Å3
Triclinic, P1Z = 4
a = 10.0853 (2) ÅMo Kα radiation
b = 10.0892 (2) ŵ = 0.12 mm1
c = 30.1129 (7) ÅT = 180 K
α = 88.403 (2)°0.37 × 0.32 × 0.32 mm
β = 88.589 (9)°
Data collection top
Nonius KappaCCD
diffractometer
12562 reflections with I > 2σ(I)
22250 measured reflectionsRint = 0.042
13809 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.044H-atom parameters constrained
wR(F2) = 0.108Δρmax = 0.21 e Å3
S = 1.06Δρmin = 0.28 e Å3
13809 reflectionsAbsolute structure: Flack (1983), 3513 Friedel pairs
1297 parametersAbsolute structure parameter: 0.01 (7)
3 restraints
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
P1_10.66801 (9)0.06476 (9)0.78644 (3)0.0234 (2)
O1_10.5051 (2)0.0463 (2)0.78810 (8)0.0251 (6)
O2_10.8317 (2)0.0928 (2)0.78532 (8)0.0244 (6)
O3_10.6643 (2)0.0421 (2)0.73331 (8)0.0275 (6)
O4_10.6842 (2)0.0664 (2)0.81462 (8)0.0274 (6)
O5_10.6491 (2)0.2066 (2)0.81147 (9)0.0276 (6)
C1_10.4377 (4)0.0694 (3)0.77073 (12)0.0265 (8)
H1_10.50480.13660.76000.032*
C2_10.3547 (4)0.0284 (4)0.73217 (14)0.0355 (10)
H2A_10.29760.04750.74180.043*
H2B_10.41400.00100.70770.043*
C3_10.2680 (5)0.1414 (5)0.71522 (15)0.0472 (12)
H3A_10.32510.21290.70210.057*
H3B_10.21070.10890.69160.057*
C4_10.1820 (4)0.1968 (4)0.75243 (16)0.0456 (11)
H4A_10.11830.12810.76350.055*
H4B_10.13080.27340.74090.055*
C5_10.2674 (4)0.2402 (4)0.79043 (14)0.0378 (10)
H5A_10.32480.31500.78000.045*
H5B_10.20950.27170.81500.045*
C6_10.3536 (4)0.1269 (4)0.80760 (13)0.0342 (9)
H6A_10.41200.15990.83090.041*
H6B_10.29620.05650.82130.041*
C7_10.8975 (4)0.2194 (3)0.78534 (12)0.0259 (8)
H7_10.86940.27100.81280.031*
C8_11.0441 (4)0.1904 (4)0.78742 (14)0.0333 (9)
H8A_11.06150.13930.81430.040*
H8B_11.07230.13570.76110.040*
C9_11.1243 (4)0.3187 (4)0.78882 (14)0.0395 (10)
H9A_11.22000.29710.78850.047*
H9B_11.10280.36880.81680.047*
C10_11.0950 (4)0.4041 (4)0.74975 (15)0.0459 (12)
H10A_11.14280.48940.75290.055*
H10B_11.12710.35890.72190.055*
C11_10.9469 (4)0.4305 (4)0.74702 (16)0.0440 (11)
H11A_10.92960.48130.72010.053*
H11B_10.91680.48480.77330.053*
C12_10.8692 (4)0.3014 (4)0.74530 (14)0.0333 (9)
H12A_10.89400.25030.71780.040*
H12B_10.77310.32120.74460.040*
C13_10.7684 (4)0.0083 (4)0.70340 (12)0.0282 (9)
H13_10.85490.03140.71240.034*
C14_10.7779 (5)0.1572 (4)0.70549 (14)0.0405 (11)
H14A_10.80680.18170.73540.049*
H14B_10.68920.19650.70080.049*
C15_10.8759 (5)0.2135 (4)0.67034 (14)0.0417 (11)
H15A_10.87480.31150.67110.050*
H15B_10.96650.18330.67750.050*
C16_10.8437 (4)0.1714 (4)0.62431 (13)0.0408 (11)
H16A_10.91310.20440.60290.049*
H16B_10.75790.21050.61550.049*
C17_10.8357 (5)0.0216 (5)0.62278 (14)0.0497 (12)
H17A_10.92470.01660.62780.060*
H17B_10.80770.00410.59290.060*
C18_10.7378 (5)0.0352 (4)0.65784 (14)0.0429 (11)
H18A_10.64700.00630.65040.051*
H18B_10.74030.13320.65730.051*
C19_10.5302 (4)0.2685 (3)0.82986 (12)0.0247 (8)
H19_10.45720.25780.80820.030*
C20_10.5609 (4)0.4149 (3)0.83658 (13)0.0311 (9)
H20A_10.63420.42630.85760.037*
H20B_10.58900.45300.80790.037*
C21_10.4372 (4)0.4868 (4)0.85499 (14)0.0363 (10)
H21A_10.36710.48230.83260.044*
H21B_10.45850.58140.86080.044*
C22_10.3860 (5)0.4263 (4)0.89760 (14)0.0400 (10)
H22A_10.30120.46960.90690.048*
H22B_10.45040.44360.92130.048*
C23_10.3642 (4)0.2785 (4)0.89249 (13)0.0351 (9)
H23A_10.34080.24200.92180.042*
H23B_10.28900.26150.87260.042*
C24_10.4878 (4)0.2085 (4)0.87334 (12)0.0298 (9)
H24A_10.46890.11300.86850.036*
H24B_10.56060.21700.89470.036*
C25_10.8056 (4)0.1224 (4)0.83106 (12)0.0269 (8)
H25_10.87860.11420.80820.032*
C26_10.7782 (4)0.2675 (4)0.83901 (13)0.0303 (9)
H26A_10.70400.27580.86090.036*
H26B_10.75240.31250.81090.036*
C27_10.9030 (4)0.3334 (4)0.85659 (14)0.0367 (10)
H27A_10.97460.33190.83350.044*
H27B_10.88350.42710.86310.044*
C28_10.9494 (5)0.2622 (4)0.89849 (15)0.0435 (11)
H28A_10.88260.27410.92270.052*
H28B_11.03360.30240.90770.052*
C29_10.9704 (4)0.1151 (4)0.89163 (15)0.0414 (10)
H29A_10.99390.07110.92020.050*
H29B_11.04490.10250.87010.050*
C30_10.8448 (4)0.0514 (4)0.87416 (13)0.0332 (9)
H30A_10.86120.04360.86870.040*
H30B_10.77180.05770.89660.040*
P1_20.62711 (9)0.45500 (9)0.54386 (3)0.0239 (2)
O1_20.7896 (2)0.4771 (2)0.54091 (8)0.0257 (6)
O2_20.4643 (2)0.4245 (2)0.54571 (8)0.0269 (6)
O3_20.6331 (2)0.4715 (2)0.59667 (8)0.0295 (6)
O4_20.6069 (2)0.5901 (2)0.51544 (8)0.0281 (6)
O5_20.6472 (2)0.3162 (2)0.51989 (8)0.0282 (6)
C1_20.8578 (4)0.5892 (3)0.55785 (12)0.0263 (8)
H1_20.79120.65520.56850.032*
C2_20.9421 (4)0.5441 (4)0.59637 (14)0.0335 (9)
H2A_20.99860.46920.58700.040*
H2B_20.88350.51200.62120.040*
C3_21.0296 (5)0.6542 (4)0.61247 (15)0.0465 (11)
H3A_20.97340.72420.62550.056*
H3B_21.08760.61840.63600.056*
C4_21.1144 (4)0.7139 (4)0.57495 (16)0.0446 (11)
H4A_21.17690.64620.56370.054*
H4B_21.16690.78830.58610.054*
C5_21.0281 (4)0.7639 (4)0.53721 (15)0.0408 (10)
H5A_21.08520.79900.51240.049*
H5B_20.97100.83700.54770.049*
C6_20.9416 (4)0.6519 (4)0.52083 (13)0.0347 (9)
H6A_20.88300.68740.49740.042*
H6B_20.99900.58340.50750.042*
C7_20.3972 (4)0.2993 (3)0.54413 (13)0.0269 (8)
H7_20.42630.25380.51650.032*
C8_20.2512 (4)0.3307 (4)0.54147 (14)0.0356 (10)
H8A_20.23570.38810.51490.043*
H8B_20.22230.37960.56810.043*
C9_20.1691 (4)0.2029 (5)0.53870 (15)0.0455 (11)
H9A_20.07360.22520.53800.055*
H9B_20.19310.15720.51100.055*
C10_20.1950 (4)0.1121 (4)0.57825 (16)0.0473 (12)
H10A_20.14440.02880.57550.057*
H10B_20.16400.15510.60580.057*
C11_20.3437 (5)0.0801 (4)0.58140 (17)0.0464 (11)
H11A_20.35890.02320.60810.056*
H11B_20.37360.03100.55500.056*
C12_20.4232 (4)0.2083 (4)0.58411 (14)0.0341 (9)
H12A_20.39790.25390.61170.041*
H12B_20.51900.18730.58510.041*
C13_20.5284 (4)0.5148 (4)0.62727 (12)0.0291 (9)
H13_20.44360.46950.62020.035*
C14_20.5090 (5)0.6630 (4)0.62323 (14)0.0440 (11)
H14A_20.47530.68650.59340.053*
H14B_20.59530.70810.62640.053*
C15_20.4118 (5)0.7102 (5)0.65865 (15)0.0499 (12)
H15A_20.40620.80820.65660.060*
H15B_20.32270.67430.65280.060*
C16_20.4503 (5)0.6686 (4)0.70472 (14)0.0429 (11)
H16A_20.38060.69590.72630.051*
H16B_20.53410.71300.71220.051*
C17_20.4680 (6)0.5206 (5)0.70785 (15)0.0608 (15)
H17A_20.38160.47680.70350.073*
H17B_20.49850.49500.73790.073*
C18_20.5683 (5)0.4727 (5)0.67313 (14)0.0561 (14)
H18A_20.65690.50950.67910.067*
H18B_20.57440.37470.67520.067*
C19_20.7661 (4)0.2589 (3)0.50051 (12)0.0260 (8)
H19_20.84160.27050.52100.031*
C20_20.7381 (4)0.1122 (4)0.49606 (13)0.0297 (9)
H20A_20.65950.10040.47750.036*
H20B_20.71850.07130.52580.036*
C21_20.8575 (4)0.0448 (4)0.47488 (13)0.0357 (10)
H21A_20.83710.05020.47120.043*
H21B_20.93360.05050.49490.043*
C22_20.8956 (5)0.1080 (4)0.42975 (14)0.0411 (11)
H22A_20.82400.09280.40860.049*
H22B_20.97750.06590.41810.049*
C23_20.9186 (4)0.2571 (4)0.43374 (13)0.0368 (10)
H23A_20.99830.27170.45150.044*
H23B_20.93520.29740.40380.044*
C24_20.8002 (4)0.3247 (4)0.45561 (12)0.0291 (9)
H24A_20.72280.31970.43610.035*
H24B_20.82090.41950.45960.035*
C25_20.4856 (4)0.6449 (3)0.49835 (12)0.0262 (8)
H25_20.41110.62830.52040.031*
C26_20.5091 (4)0.7937 (4)0.49231 (13)0.0329 (9)
H26A_20.58740.80990.47240.040*
H26B_20.52710.83240.52140.040*
C27_20.3867 (4)0.8598 (4)0.47225 (14)0.0389 (10)
H27A_20.31060.85000.49350.047*
H27B_20.40410.95570.46730.047*
C28_20.3513 (5)0.7993 (4)0.42859 (16)0.0504 (12)
H28A_20.42330.81730.40630.060*
H28B_20.26910.84060.41750.060*
C29_20.3309 (5)0.6490 (4)0.43440 (16)0.0453 (11)
H29A_20.25230.63110.45400.054*
H29B_20.31420.61060.40520.054*
C30_20.4532 (4)0.5837 (4)0.45458 (13)0.0326 (9)
H30A_20.43660.48760.45940.039*
H30B_20.52980.59450.43360.039*
P1_31.12986 (9)0.45739 (9)0.28611 (3)0.0241 (2)
O1_31.1097 (2)0.2949 (2)0.28792 (8)0.0271 (6)
O2_31.1587 (2)0.6208 (2)0.28475 (8)0.0257 (6)
O3_31.1155 (3)0.4539 (2)0.23313 (8)0.0274 (6)
O4_30.9940 (2)0.4741 (2)0.31442 (8)0.0274 (6)
O5_31.2676 (2)0.4393 (2)0.31096 (9)0.0290 (6)
C1_30.9982 (4)0.2272 (3)0.27011 (12)0.0256 (8)
H1_30.93250.29400.25920.031*
C2_31.0452 (4)0.1444 (4)0.23187 (13)0.0334 (9)
H2A_31.11890.08670.24170.040*
H2B_31.07930.20340.20740.040*
C3_30.9337 (5)0.0584 (5)0.21476 (15)0.0459 (11)
H3A_30.86460.11600.20170.055*
H3B_30.96950.00120.19110.055*
C4_30.8719 (5)0.0283 (4)0.25212 (16)0.0445 (11)
H4A_30.79670.07910.24060.053*
H4B_30.93850.09220.26330.053*
C5_30.8233 (4)0.0573 (4)0.28965 (14)0.0394 (10)
H5A_30.78670.00020.31420.047*
H5B_30.75110.11550.27900.047*
C6_30.9344 (4)0.1420 (4)0.30699 (13)0.0311 (9)
H6A_30.89840.19980.33040.037*
H6B_31.00250.08380.32040.037*
C7_31.2844 (4)0.6868 (3)0.28534 (12)0.0265 (8)
H7_31.33180.65790.31270.032*
C8_31.2542 (4)0.8350 (3)0.28755 (14)0.0338 (9)
H8A_31.20420.86370.26110.041*
H8B_31.19840.85190.31430.041*
C9_31.3828 (5)0.9145 (4)0.28932 (14)0.0405 (10)
H9A_31.36181.01040.28970.049*
H9B_31.42920.89070.31700.049*
C10_31.4722 (4)0.8873 (4)0.24981 (15)0.0431 (11)
H10A_31.55650.93650.25250.052*
H10B_31.42920.91930.22230.052*
C11_31.5016 (4)0.7403 (4)0.24652 (16)0.0441 (11)
H11A_31.55300.71000.27250.053*
H11B_31.55600.72480.21930.053*
C12_31.3722 (4)0.6609 (4)0.24503 (13)0.0329 (9)
H12A_31.32450.68600.21770.039*
H12B_31.39280.56510.24410.039*
C13_31.0693 (4)0.5585 (4)0.20282 (12)0.0281 (8)
H13_31.10840.64510.21130.034*
C14_30.9200 (4)0.5681 (4)0.20509 (13)0.0381 (10)
H14A_30.89100.59700.23490.046*
H14B_30.88090.47980.20030.046*
C15_30.8713 (5)0.6665 (5)0.16996 (14)0.0452 (11)
H15A_30.77320.66760.17090.054*
H15B_30.90270.75640.17690.054*
C16_30.9190 (4)0.6332 (4)0.12393 (13)0.0398 (10)
H16A_30.88930.70230.10240.048*
H16B_30.88090.54730.11550.048*
C17_31.0694 (5)0.6250 (5)0.12253 (14)0.0494 (12)
H17A_31.10700.71340.12810.059*
H17B_31.10010.59860.09260.059*
C18_31.1191 (5)0.5250 (5)0.15713 (13)0.0447 (12)
H18A_31.08840.43510.14990.054*
H18B_31.21730.52480.15640.054*
C19_31.3258 (4)0.3203 (3)0.33041 (12)0.0261 (8)
H19_31.31900.24640.30910.031*
C20_31.4709 (4)0.3513 (4)0.33728 (13)0.0319 (9)
H20A_31.47840.42580.35780.038*
H20B_31.51390.37830.30850.038*
C21_31.5403 (4)0.2300 (4)0.35653 (14)0.0393 (10)
H21A_31.63390.25220.36210.047*
H21B_31.53950.15830.33470.047*
C22_31.4728 (4)0.1811 (4)0.39987 (15)0.0431 (11)
H22A_31.51470.09720.41000.052*
H22B_31.48560.24740.42300.052*
C23_31.3256 (4)0.1584 (4)0.39423 (14)0.0386 (10)
H23A_31.28360.13670.42360.046*
H23B_31.31300.08160.37500.046*
C24_31.2573 (4)0.2799 (4)0.37368 (12)0.0305 (9)
H24A_31.16310.25900.36840.037*
H24B_31.26000.35420.39450.037*
C25_30.9357 (4)0.5950 (4)0.33073 (12)0.0253 (8)
H25_30.94800.66730.30760.030*
C26_30.7888 (4)0.5688 (4)0.33811 (13)0.0306 (9)
H26A_30.77560.49550.36030.037*
H26B_30.74930.54210.30990.037*
C27_30.7210 (4)0.6933 (4)0.35447 (13)0.0346 (9)
H27A_30.62590.67420.36060.042*
H27B_30.72720.76350.33090.042*
C28_30.7835 (4)0.7433 (4)0.39659 (14)0.0390 (10)
H28A_30.74300.82910.40440.047*
H28B_30.76540.67920.42150.047*
C29_30.9331 (4)0.7609 (4)0.39000 (14)0.0366 (10)
H29A_30.95060.83520.36850.044*
H29B_30.97200.78430.41860.044*
C30_30.9996 (4)0.6363 (4)0.37310 (12)0.0297 (9)
H30A_31.09530.65330.36740.036*
H30B_30.99080.56400.39590.036*
P1_40.64770 (9)0.42034 (8)0.04390 (3)0.0238 (2)
O1_40.6262 (2)0.5826 (2)0.04113 (8)0.0259 (6)
O2_40.6781 (2)0.2573 (2)0.04599 (9)0.0283 (6)
O3_40.7900 (2)0.4404 (2)0.01966 (9)0.0281 (6)
O4_40.6239 (3)0.4254 (2)0.09703 (8)0.0290 (6)
O5_40.5167 (2)0.4004 (2)0.01584 (8)0.0272 (6)
C1_40.5109 (4)0.6487 (4)0.05789 (12)0.0268 (8)
H1_40.44400.58140.06880.032*
C2_40.4528 (4)0.7327 (4)0.02046 (13)0.0339 (9)
H2A_40.42030.67390.00270.041*
H2B_40.52300.79020.00680.041*
C3_40.3386 (4)0.8187 (4)0.03727 (15)0.0386 (10)
H3A_40.30630.87550.01250.046*
H3B_40.26440.76120.04810.046*
C4_40.3821 (4)0.9051 (4)0.07448 (15)0.0442 (11)
H4A_40.30570.95760.08540.053*
H4B_40.45140.96770.06310.053*
C5_40.4367 (5)0.8204 (5)0.11287 (15)0.0468 (12)
H5A_40.46810.87880.13630.056*
H5B_40.36530.76320.12590.056*
C6_40.5515 (4)0.7340 (4)0.09638 (13)0.0328 (9)
H6A_40.62680.79160.08660.039*
H6B_40.58160.67580.12120.039*
C7_40.8036 (4)0.1908 (3)0.04427 (13)0.0271 (8)
H7_40.85390.22130.01680.033*
C8_40.8867 (4)0.2142 (4)0.08411 (13)0.0326 (9)
H8A_40.83600.18780.11150.039*
H8B_40.90790.30970.08560.039*
C9_41.0155 (4)0.1344 (4)0.08149 (16)0.0424 (11)
H9A_41.06950.16560.05540.051*
H9B_41.06730.14850.10850.051*
C10_40.9856 (5)0.0128 (4)0.07766 (16)0.0491 (12)
H10A_41.06990.06220.07430.059*
H10B_40.93990.04580.10520.059*
C11_40.8992 (5)0.0380 (4)0.03828 (16)0.0450 (12)
H11A_40.87630.13330.03780.054*
H11B_40.94890.01470.01040.054*
C12_40.7716 (4)0.0445 (4)0.04089 (14)0.0350 (10)
H12A_40.71910.03060.01410.042*
H12B_40.71740.01480.06720.042*
C13_40.8489 (4)0.5587 (3)0.00105 (12)0.0253 (8)
H13_40.83410.63540.01880.030*
C14_40.9959 (4)0.5322 (4)0.00574 (13)0.0314 (9)
H14A_41.01070.45280.02380.038*
H14B_41.03290.51440.02400.038*
C15_41.0666 (4)0.6513 (4)0.02803 (14)0.0379 (10)
H15A_41.16210.63110.03210.045*
H15B_41.05820.72890.00880.045*
C16_41.0065 (4)0.6843 (5)0.07334 (14)0.0441 (11)
H16A_41.04960.76500.08650.053*
H16B_41.02400.61050.09360.053*
C17_40.8581 (4)0.7071 (4)0.06915 (14)0.0389 (10)
H17A_40.82150.72080.09910.047*
H17B_40.84100.78830.05220.047*
C18_40.7881 (4)0.5892 (4)0.04553 (12)0.0309 (9)
H18A_40.69280.60980.04110.037*
H18B_40.79540.51040.06430.037*
C19_40.4622 (4)0.2782 (3)0.00060 (12)0.0245 (8)
H19_40.47610.20500.02190.029*
C20_40.5301 (4)0.2424 (4)0.04413 (12)0.0320 (9)
H20A_40.62530.22500.03910.038*
H20B_40.52360.31790.06570.038*
C21_40.4666 (4)0.1200 (4)0.06321 (14)0.0388 (10)
H21A_40.50800.10250.09260.047*
H21B_40.48310.04220.04340.047*
C22_40.3176 (4)0.1381 (5)0.06818 (15)0.0443 (11)
H22A_40.27840.05450.07830.053*
H22B_40.30140.20810.09110.053*
C23_40.2502 (4)0.1764 (4)0.02440 (13)0.0364 (10)
H23A_40.15500.19390.02930.044*
H23B_40.25690.10190.00250.044*
C24_40.3146 (4)0.2994 (4)0.00608 (12)0.0278 (8)
H24A_40.30010.37610.02660.033*
H24B_40.27270.31940.02300.033*
C25_40.5764 (4)0.3212 (4)0.12723 (12)0.0263 (8)
H25_40.62210.23650.11970.032*
C26_40.4298 (4)0.3024 (5)0.12387 (14)0.0399 (10)
H26A_40.40990.26970.09410.048*
H26B_40.38490.38900.12720.048*
C27_40.3755 (5)0.2046 (5)0.15918 (15)0.0494 (12)
H27A_40.27770.20030.15710.059*
H27B_40.41130.11530.15330.059*
C28_40.4103 (4)0.2419 (4)0.20519 (14)0.0412 (11)
H28A_40.37950.17210.22680.049*
H28B_40.36580.32600.21280.049*
C29_40.5582 (5)0.2582 (5)0.20774 (15)0.0596 (14)
H29A_40.60140.17130.20320.072*
H29B_40.58030.28750.23780.072*
C30_40.6129 (5)0.3588 (5)0.17307 (14)0.0587 (15)
H30A_40.57680.44780.17930.070*
H30B_40.71070.36310.17490.070*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
P1_10.0183 (5)0.0247 (5)0.0271 (5)0.0011 (4)0.0008 (4)0.0009 (4)
O1_10.0169 (14)0.0258 (14)0.0323 (14)0.0002 (10)0.0005 (11)0.0064 (11)
O2_10.0162 (13)0.0242 (13)0.0327 (14)0.0029 (10)0.0012 (11)0.0002 (11)
O3_10.0216 (14)0.0334 (15)0.0273 (14)0.0032 (11)0.0002 (11)0.0013 (11)
O4_10.0213 (14)0.0283 (14)0.0329 (14)0.0045 (11)0.0034 (11)0.0032 (11)
O5_10.0204 (14)0.0230 (13)0.0388 (15)0.0012 (10)0.0028 (11)0.0065 (11)
C1_10.027 (2)0.0213 (19)0.031 (2)0.0064 (15)0.0021 (16)0.0011 (15)
C2_10.034 (2)0.032 (2)0.041 (2)0.0075 (17)0.0081 (19)0.0070 (18)
C3_10.047 (3)0.051 (3)0.045 (3)0.013 (2)0.019 (2)0.004 (2)
C4_10.035 (3)0.042 (3)0.061 (3)0.014 (2)0.014 (2)0.001 (2)
C5_10.035 (2)0.032 (2)0.047 (3)0.0099 (18)0.0011 (19)0.0072 (19)
C6_10.032 (2)0.036 (2)0.034 (2)0.0094 (18)0.0009 (18)0.0013 (18)
C7_10.025 (2)0.0219 (19)0.030 (2)0.0039 (15)0.0022 (16)0.0003 (15)
C8_10.018 (2)0.042 (2)0.040 (2)0.0044 (17)0.0030 (17)0.0054 (18)
C9_10.025 (2)0.053 (3)0.040 (2)0.0116 (19)0.0019 (18)0.001 (2)
C10_10.037 (3)0.047 (3)0.053 (3)0.022 (2)0.003 (2)0.004 (2)
C11_10.046 (3)0.031 (2)0.055 (3)0.0094 (19)0.001 (2)0.008 (2)
C12_10.025 (2)0.035 (2)0.040 (2)0.0010 (17)0.0032 (18)0.0042 (18)
C13_10.021 (2)0.032 (2)0.032 (2)0.0019 (16)0.0037 (16)0.0042 (16)
C14_10.058 (3)0.031 (2)0.033 (2)0.002 (2)0.004 (2)0.0037 (18)
C15_10.046 (3)0.034 (2)0.045 (3)0.0098 (19)0.002 (2)0.0097 (19)
C16_10.038 (3)0.049 (3)0.033 (2)0.007 (2)0.0067 (19)0.016 (2)
C17_10.061 (3)0.058 (3)0.030 (2)0.000 (2)0.011 (2)0.003 (2)
C18_10.046 (3)0.046 (3)0.037 (2)0.008 (2)0.001 (2)0.002 (2)
C19_10.020 (2)0.027 (2)0.0263 (19)0.0004 (15)0.0005 (15)0.0005 (15)
C20_10.034 (2)0.026 (2)0.034 (2)0.0031 (17)0.0001 (18)0.0021 (16)
C21_10.038 (3)0.026 (2)0.044 (2)0.0034 (17)0.0001 (19)0.0029 (18)
C22_10.044 (3)0.034 (2)0.041 (2)0.0053 (19)0.007 (2)0.0114 (19)
C23_10.033 (2)0.043 (2)0.030 (2)0.0005 (18)0.0053 (18)0.0037 (18)
C24_10.034 (2)0.029 (2)0.026 (2)0.0003 (17)0.0004 (17)0.0010 (16)
C25_10.026 (2)0.027 (2)0.027 (2)0.0033 (16)0.0020 (16)0.0012 (16)
C26_10.030 (2)0.027 (2)0.034 (2)0.0081 (16)0.0029 (17)0.0016 (16)
C27_10.039 (3)0.027 (2)0.045 (2)0.0003 (18)0.0037 (19)0.0078 (18)
C28_10.045 (3)0.044 (3)0.043 (3)0.001 (2)0.014 (2)0.010 (2)
C29_10.043 (3)0.041 (3)0.041 (2)0.006 (2)0.017 (2)0.0028 (19)
C30_10.035 (2)0.033 (2)0.031 (2)0.0035 (17)0.0040 (18)0.0000 (17)
P1_20.0197 (5)0.0234 (5)0.0285 (5)0.0008 (4)0.0008 (4)0.0006 (4)
O1_20.0184 (14)0.0274 (14)0.0317 (14)0.0006 (10)0.0027 (11)0.0077 (11)
O2_20.0187 (14)0.0212 (13)0.0404 (15)0.0032 (10)0.0009 (11)0.0029 (11)
O3_20.0209 (14)0.0366 (15)0.0309 (15)0.0044 (11)0.0028 (11)0.0006 (12)
O4_20.0230 (14)0.0261 (14)0.0350 (15)0.0043 (11)0.0017 (11)0.0050 (11)
O5_20.0211 (14)0.0261 (14)0.0375 (15)0.0016 (10)0.0021 (11)0.0063 (11)
C1_20.024 (2)0.0217 (19)0.034 (2)0.0006 (15)0.0004 (16)0.0051 (15)
C2_20.030 (2)0.031 (2)0.040 (2)0.0071 (17)0.0076 (18)0.0041 (17)
C3_20.050 (3)0.045 (3)0.046 (3)0.006 (2)0.019 (2)0.001 (2)
C4_20.030 (2)0.036 (2)0.069 (3)0.0121 (18)0.011 (2)0.000 (2)
C5_20.036 (3)0.038 (2)0.047 (3)0.0118 (19)0.002 (2)0.005 (2)
C6_20.029 (2)0.040 (2)0.035 (2)0.0045 (18)0.0001 (18)0.0006 (18)
C7_20.023 (2)0.024 (2)0.034 (2)0.0033 (15)0.0019 (16)0.0012 (16)
C8_20.019 (2)0.042 (2)0.046 (2)0.0002 (17)0.0030 (18)0.0054 (19)
C9_20.029 (2)0.059 (3)0.049 (3)0.013 (2)0.000 (2)0.006 (2)
C10_20.036 (3)0.044 (3)0.062 (3)0.020 (2)0.001 (2)0.001 (2)
C11_20.047 (3)0.032 (2)0.060 (3)0.006 (2)0.002 (2)0.005 (2)
C12_20.031 (2)0.029 (2)0.042 (2)0.0031 (17)0.0056 (18)0.0052 (18)
C13_20.028 (2)0.032 (2)0.028 (2)0.0024 (16)0.0049 (16)0.0049 (16)
C14_20.064 (3)0.036 (2)0.032 (2)0.009 (2)0.004 (2)0.0030 (18)
C15_20.061 (3)0.046 (3)0.044 (3)0.015 (2)0.000 (2)0.011 (2)
C16_20.040 (3)0.054 (3)0.034 (2)0.004 (2)0.003 (2)0.011 (2)
C17_20.080 (4)0.066 (4)0.035 (3)0.014 (3)0.019 (3)0.004 (2)
C18_20.078 (4)0.056 (3)0.033 (3)0.030 (3)0.007 (2)0.008 (2)
C19_20.021 (2)0.028 (2)0.030 (2)0.0019 (15)0.0002 (16)0.0039 (16)
C20_20.032 (2)0.027 (2)0.031 (2)0.0022 (16)0.0043 (17)0.0001 (16)
C21_20.043 (3)0.025 (2)0.039 (2)0.0056 (18)0.0030 (19)0.0050 (17)
C22_20.048 (3)0.035 (2)0.040 (2)0.007 (2)0.009 (2)0.0100 (19)
C23_20.038 (3)0.038 (2)0.034 (2)0.0032 (19)0.0116 (19)0.0005 (18)
C24_20.032 (2)0.025 (2)0.031 (2)0.0002 (16)0.0013 (17)0.0009 (16)
C25_20.021 (2)0.024 (2)0.033 (2)0.0037 (15)0.0001 (16)0.0038 (16)
C26_20.035 (2)0.028 (2)0.035 (2)0.0044 (17)0.0022 (18)0.0016 (17)
C27_20.038 (3)0.027 (2)0.051 (3)0.0030 (18)0.002 (2)0.0087 (19)
C28_20.051 (3)0.047 (3)0.053 (3)0.007 (2)0.012 (2)0.012 (2)
C29_20.045 (3)0.045 (3)0.046 (3)0.004 (2)0.020 (2)0.000 (2)
C30_20.033 (2)0.033 (2)0.032 (2)0.0001 (17)0.0045 (17)0.0019 (17)
P1_30.0237 (5)0.0198 (5)0.0288 (5)0.0003 (4)0.0026 (4)0.0014 (4)
O1_30.0250 (15)0.0213 (13)0.0355 (15)0.0014 (10)0.0090 (11)0.0004 (11)
O2_30.0225 (14)0.0203 (13)0.0342 (14)0.0029 (10)0.0006 (11)0.0010 (11)
O3_30.0358 (16)0.0187 (13)0.0277 (14)0.0051 (11)0.0022 (12)0.0010 (10)
O4_30.0287 (15)0.0206 (13)0.0325 (14)0.0029 (10)0.0043 (11)0.0004 (11)
O5_30.0272 (15)0.0179 (13)0.0422 (16)0.0023 (10)0.0123 (12)0.0053 (11)
C1_30.024 (2)0.025 (2)0.028 (2)0.0000 (15)0.0044 (16)0.0017 (15)
C2_30.034 (2)0.030 (2)0.036 (2)0.0047 (17)0.0049 (18)0.0048 (17)
C3_30.047 (3)0.051 (3)0.041 (3)0.009 (2)0.003 (2)0.020 (2)
C4_30.037 (3)0.035 (2)0.062 (3)0.0140 (19)0.001 (2)0.014 (2)
C5_30.035 (3)0.038 (2)0.045 (3)0.0108 (19)0.001 (2)0.0014 (19)
C6_30.034 (2)0.029 (2)0.031 (2)0.0045 (17)0.0019 (17)0.0013 (16)
C7_30.029 (2)0.0210 (19)0.030 (2)0.0029 (15)0.0034 (16)0.0014 (15)
C8_30.037 (2)0.020 (2)0.044 (2)0.0011 (17)0.0074 (19)0.0034 (17)
C9_30.055 (3)0.024 (2)0.042 (2)0.0147 (19)0.006 (2)0.0017 (18)
C10_30.038 (3)0.035 (2)0.056 (3)0.0161 (19)0.003 (2)0.004 (2)
C11_30.026 (2)0.050 (3)0.057 (3)0.0097 (19)0.001 (2)0.002 (2)
C12_30.031 (2)0.028 (2)0.040 (2)0.0036 (17)0.0036 (18)0.0054 (17)
C13_30.035 (2)0.0203 (19)0.029 (2)0.0031 (16)0.0056 (17)0.0050 (15)
C14_30.031 (2)0.052 (3)0.031 (2)0.0033 (19)0.0023 (18)0.0048 (19)
C15_30.041 (3)0.055 (3)0.040 (2)0.012 (2)0.014 (2)0.000 (2)
C16_30.051 (3)0.035 (2)0.033 (2)0.008 (2)0.013 (2)0.0077 (18)
C17_30.056 (3)0.062 (3)0.029 (2)0.003 (2)0.001 (2)0.013 (2)
C18_30.047 (3)0.054 (3)0.033 (2)0.018 (2)0.007 (2)0.005 (2)
C19_30.028 (2)0.0200 (19)0.031 (2)0.0002 (15)0.0048 (16)0.0010 (15)
C20_30.026 (2)0.037 (2)0.033 (2)0.0027 (17)0.0034 (17)0.0019 (17)
C21_30.033 (3)0.039 (2)0.046 (3)0.0032 (18)0.006 (2)0.0017 (19)
C22_30.038 (3)0.044 (3)0.047 (3)0.006 (2)0.013 (2)0.010 (2)
C23_30.041 (3)0.040 (2)0.034 (2)0.0008 (19)0.0050 (19)0.0112 (18)
C24_30.025 (2)0.034 (2)0.032 (2)0.0021 (16)0.0014 (17)0.0019 (17)
C25_30.027 (2)0.025 (2)0.0236 (19)0.0016 (15)0.0023 (15)0.0003 (15)
C26_30.027 (2)0.034 (2)0.031 (2)0.0083 (17)0.0025 (17)0.0013 (17)
C27_30.027 (2)0.041 (2)0.035 (2)0.0006 (18)0.0041 (18)0.0018 (18)
C28_30.041 (3)0.040 (2)0.036 (2)0.0019 (19)0.0087 (19)0.0074 (19)
C29_30.041 (3)0.034 (2)0.035 (2)0.0037 (18)0.0004 (19)0.0095 (18)
C30_30.032 (2)0.027 (2)0.030 (2)0.0035 (16)0.0036 (17)0.0001 (16)
P1_40.0226 (5)0.0201 (5)0.0285 (5)0.0015 (4)0.0008 (4)0.0022 (4)
O1_40.0236 (14)0.0191 (13)0.0344 (14)0.0024 (10)0.0069 (11)0.0024 (11)
O2_40.0234 (15)0.0225 (14)0.0389 (15)0.0036 (11)0.0028 (11)0.0027 (11)
O3_40.0234 (15)0.0215 (13)0.0387 (15)0.0005 (10)0.0074 (12)0.0025 (11)
O4_40.0374 (16)0.0201 (13)0.0293 (14)0.0031 (11)0.0004 (12)0.0009 (11)
O5_40.0256 (15)0.0226 (13)0.0336 (14)0.0041 (11)0.0055 (11)0.0021 (11)
C1_40.026 (2)0.026 (2)0.0282 (19)0.0058 (15)0.0019 (16)0.0007 (15)
C2_40.038 (2)0.028 (2)0.036 (2)0.0079 (17)0.0014 (18)0.0002 (17)
C3_40.032 (2)0.032 (2)0.051 (3)0.0100 (18)0.006 (2)0.000 (2)
C4_40.037 (3)0.037 (2)0.059 (3)0.0152 (19)0.002 (2)0.010 (2)
C5_40.046 (3)0.050 (3)0.046 (3)0.012 (2)0.003 (2)0.021 (2)
C6_40.029 (2)0.033 (2)0.036 (2)0.0052 (17)0.0037 (17)0.0046 (17)
C7_40.025 (2)0.022 (2)0.035 (2)0.0054 (15)0.0000 (16)0.0019 (16)
C8_40.035 (2)0.027 (2)0.036 (2)0.0042 (17)0.0027 (18)0.0006 (17)
C9_40.025 (2)0.044 (3)0.058 (3)0.0064 (19)0.005 (2)0.001 (2)
C10_40.041 (3)0.043 (3)0.063 (3)0.022 (2)0.002 (2)0.003 (2)
C11_40.053 (3)0.027 (2)0.056 (3)0.016 (2)0.003 (2)0.006 (2)
C12_40.044 (3)0.022 (2)0.039 (2)0.0068 (18)0.0081 (19)0.0027 (17)
C13_40.027 (2)0.0198 (19)0.029 (2)0.0001 (15)0.0027 (16)0.0001 (15)
C14_40.022 (2)0.035 (2)0.037 (2)0.0015 (16)0.0055 (17)0.0055 (18)
C15_40.028 (2)0.041 (2)0.045 (3)0.0056 (18)0.0075 (19)0.0051 (19)
C16_40.034 (3)0.052 (3)0.045 (3)0.010 (2)0.012 (2)0.007 (2)
C17_40.043 (3)0.040 (2)0.033 (2)0.0076 (19)0.0042 (19)0.0090 (19)
C18_40.027 (2)0.037 (2)0.029 (2)0.0011 (17)0.0005 (17)0.0012 (17)
C19_40.026 (2)0.0208 (19)0.027 (2)0.0015 (15)0.0039 (16)0.0000 (15)
C20_40.030 (2)0.035 (2)0.031 (2)0.0009 (17)0.0004 (17)0.0011 (17)
C21_40.039 (3)0.044 (3)0.034 (2)0.0054 (19)0.0039 (19)0.0143 (19)
C22_40.042 (3)0.050 (3)0.042 (3)0.002 (2)0.010 (2)0.015 (2)
C23_40.027 (2)0.043 (3)0.039 (2)0.0019 (18)0.0075 (18)0.0033 (19)
C24_40.024 (2)0.029 (2)0.030 (2)0.0034 (16)0.0014 (16)0.0023 (16)
C25_40.029 (2)0.0236 (19)0.0252 (19)0.0020 (15)0.0016 (16)0.0059 (15)
C26_40.030 (2)0.057 (3)0.032 (2)0.005 (2)0.0006 (18)0.002 (2)
C27_40.043 (3)0.064 (3)0.041 (3)0.017 (2)0.015 (2)0.002 (2)
C28_40.045 (3)0.043 (3)0.035 (2)0.003 (2)0.012 (2)0.0031 (19)
C29_40.068 (4)0.078 (4)0.032 (3)0.014 (3)0.003 (2)0.017 (2)
C30_40.061 (3)0.083 (4)0.032 (3)0.038 (3)0.010 (2)0.012 (2)
Geometric parameters (Å, º) top
P1_1—O4_11.602 (3)P1_3—O5_31.602 (3)
P1_1—O5_11.607 (2)P1_3—O3_31.607 (3)
P1_1—O3_11.611 (3)P1_3—O4_31.607 (3)
P1_1—O1_11.653 (2)P1_3—O1_31.651 (2)
P1_1—O2_11.675 (2)P1_3—O2_31.673 (2)
O1_1—C1_11.443 (4)O1_3—C1_31.438 (4)
O2_1—C7_11.440 (4)O2_3—C7_31.433 (4)
O3_1—C13_11.449 (4)O3_3—C13_31.460 (4)
O4_1—C25_11.452 (4)O4_3—C25_31.447 (4)
O5_1—C19_11.443 (4)O5_3—C19_31.452 (4)
C1_1—C6_11.510 (5)C1_3—C2_31.509 (5)
C1_1—C2_11.514 (5)C1_3—C6_31.516 (5)
C1_1—H1_11.000C1_3—H1_31.000
C2_1—C3_11.521 (5)C2_3—C3_31.528 (6)
C2_1—H2A_10.990C2_3—H2A_30.990
C2_1—H2B_10.990C2_3—H2B_30.990
C3_1—C4_11.519 (6)C3_3—C4_31.526 (6)
C3_1—H3A_10.990C3_3—H3A_30.990
C3_1—H3B_10.990C3_3—H3B_30.990
C4_1—C5_11.523 (6)C4_3—C5_31.513 (6)
C4_1—H4A_10.990C4_3—H4A_30.990
C4_1—H4B_10.990C4_3—H4B_30.990
C5_1—C6_11.523 (5)C5_3—C6_31.521 (5)
C5_1—H5A_10.990C5_3—H5A_30.990
C5_1—H5B_10.990C5_3—H5B_30.990
C6_1—H6A_10.990C6_3—H6A_30.990
C6_1—H6B_10.990C6_3—H6B_30.990
C7_1—C8_11.510 (5)C7_3—C12_31.514 (5)
C7_1—C12_11.514 (5)C7_3—C8_31.528 (5)
C7_1—H7_11.000C7_3—H7_31.000
C8_1—C9_11.527 (5)C8_3—C9_31.528 (6)
C8_1—H8A_10.990C8_3—H8A_30.990
C8_1—H8B_10.990C8_3—H8B_30.990
C9_1—C10_11.512 (6)C9_3—C10_31.507 (6)
C9_1—H9A_10.990C9_3—H9A_30.990
C9_1—H9B_10.990C9_3—H9B_30.990
C10_1—C11_11.521 (6)C10_3—C11_31.517 (6)
C10_1—H10A_10.990C10_3—H10A_30.990
C10_1—H10B_10.990C10_3—H10B_30.990
C11_1—C12_11.521 (5)C11_3—C12_31.534 (5)
C11_1—H11A_10.990C11_3—H11A_30.990
C11_1—H11B_10.990C11_3—H11B_30.990
C12_1—H12A_10.990C12_3—H12A_30.990
C12_1—H12B_10.990C12_3—H12B_30.990
C13_1—C18_11.491 (6)C13_3—C18_31.501 (5)
C13_1—C14_11.509 (5)C13_3—C14_31.509 (5)
C13_1—H13_11.000C13_3—H13_31.000
C14_1—C15_11.528 (6)C14_3—C15_31.521 (6)
C14_1—H14A_10.990C14_3—H14A_30.990
C14_1—H14B_10.990C14_3—H14B_30.990
C15_1—C16_11.504 (6)C15_3—C16_31.503 (6)
C15_1—H15A_10.990C15_3—H15A_30.990
C15_1—H15B_10.990C15_3—H15B_30.990
C16_1—C17_11.515 (6)C16_3—C17_31.519 (6)
C16_1—H16A_10.990C16_3—H16A_30.990
C16_1—H16B_10.990C16_3—H16B_30.990
C17_1—C18_11.527 (6)C17_3—C18_31.524 (6)
C17_1—H17A_10.990C17_3—H17A_30.990
C17_1—H17B_10.990C17_3—H17B_30.990
C18_1—H18A_10.990C18_3—H18A_30.990
C18_1—H18B_10.990C18_3—H18B_30.990
C19_1—C24_11.510 (5)C19_3—C24_31.506 (5)
C19_1—C20_11.519 (5)C19_3—C20_31.516 (5)
C19_1—H19_11.000C19_3—H19_31.000
C20_1—C21_11.527 (5)C20_3—C21_31.518 (6)
C20_1—H20A_10.990C20_3—H20A_30.990
C20_1—H20B_10.990C20_3—H20B_30.990
C21_1—C22_11.516 (6)C21_3—C22_31.526 (6)
C21_1—H21A_10.990C21_3—H21A_30.990
C21_1—H21B_10.990C21_3—H21B_30.990
C22_1—C23_11.511 (5)C22_3—C23_31.517 (6)
C22_1—H22A_10.990C22_3—H22A_30.990
C22_1—H22B_10.990C22_3—H22B_30.990
C23_1—C24_11.526 (5)C23_3—C24_31.530 (5)
C23_1—H23A_10.990C23_3—H23A_30.990
C23_1—H23B_10.990C23_3—H23B_30.990
C24_1—H24A_10.990C24_3—H24A_30.990
C24_1—H24B_10.990C24_3—H24B_30.990
C25_1—C26_11.514 (5)C25_3—C30_31.512 (5)
C25_1—C30_11.526 (5)C25_3—C26_31.515 (5)
C25_1—H25_11.000C25_3—H25_31.000
C26_1—C27_11.536 (6)C26_3—C27_31.518 (5)
C26_1—H26A_10.990C26_3—H26A_30.990
C26_1—H26B_10.990C26_3—H26B_30.990
C27_1—C28_11.518 (6)C27_3—C28_31.528 (6)
C27_1—H27A_10.990C27_3—H27A_30.990
C27_1—H27B_10.990C27_3—H27B_30.990
C28_1—C29_11.519 (6)C28_3—C29_31.526 (6)
C28_1—H28A_10.990C28_3—H28A_30.990
C28_1—H28B_10.990C28_3—H28B_30.990
C29_1—C30_11.531 (6)C29_3—C30_31.520 (5)
C29_1—H29A_10.990C29_3—H29A_30.990
C29_1—H29B_10.990C29_3—H29B_30.990
C30_1—H30A_10.990C30_3—H30A_30.990
C30_1—H30B_10.990C30_3—H30B_30.990
P1_2—O5_21.603 (3)P1_4—O5_41.602 (3)
P1_2—O4_21.605 (3)P1_4—O3_41.604 (3)
P1_2—O3_21.606 (3)P1_4—O4_41.614 (3)
P1_2—O1_21.654 (3)P1_4—O1_41.652 (2)
P1_2—O2_21.669 (3)P1_4—O2_41.673 (2)
O1_2—C1_21.435 (4)O1_4—C1_41.429 (4)
O2_2—C7_21.435 (4)O2_4—C7_41.433 (4)
O3_2—C13_21.459 (4)O3_4—C13_41.451 (4)
O4_2—C25_21.444 (4)O4_4—C25_41.445 (4)
O5_2—C19_21.449 (4)O5_4—C19_41.454 (4)
C1_2—C6_21.507 (5)C1_4—C2_41.520 (5)
C1_2—C2_21.515 (5)C1_4—C6_41.526 (5)
C1_2—H1_21.000C1_4—H1_41.000
C2_2—C3_21.516 (6)C2_4—C3_41.527 (5)
C2_2—H2A_20.990C2_4—H2A_40.990
C2_2—H2B_20.990C2_4—H2B_40.990
C3_2—C4_21.511 (6)C3_4—C4_41.512 (6)
C3_2—H3A_20.990C3_4—H3A_40.990
C3_2—H3B_20.990C3_4—H3B_40.990
C4_2—C5_21.523 (6)C4_4—C5_41.532 (6)
C4_2—H4A_20.990C4_4—H4A_40.990
C4_2—H4B_20.990C4_4—H4B_40.990
C5_2—C6_21.528 (6)C5_4—C6_41.531 (5)
C5_2—H5A_20.990C5_4—H5A_40.990
C5_2—H5B_20.990C5_4—H5B_40.990
C6_2—H6A_20.990C6_4—H6A_40.990
C6_2—H6B_20.990C6_4—H6B_40.990
C7_2—C8_21.509 (5)C7_4—C8_41.504 (5)
C7_2—C12_21.522 (5)C7_4—C12_41.518 (5)
C7_2—H7_21.000C7_4—H7_41.000
C8_2—C9_21.537 (6)C8_4—C9_41.529 (5)
C8_2—H8A_20.990C8_4—H8A_40.990
C8_2—H8B_20.990C8_4—H8B_40.990
C9_2—C10_21.510 (6)C9_4—C10_41.523 (6)
C9_2—H9A_20.990C9_4—H9A_40.990
C9_2—H9B_20.990C9_4—H9B_40.990
C10_2—C11_21.539 (6)C10_4—C11_41.516 (6)
C10_2—H10A_20.990C10_4—H10A_40.990
C10_2—H10B_20.990C10_4—H10B_40.990
C11_2—C12_21.526 (6)C11_4—C12_41.535 (5)
C11_2—H11A_20.990C11_4—H11A_40.990
C11_2—H11B_20.990C11_4—H11B_40.990
C12_2—H12A_20.990C12_4—H12A_40.990
C12_2—H12B_20.990C12_4—H12B_40.990
C13_2—C18_21.498 (5)C13_4—C14_41.510 (5)
C13_2—C14_21.509 (5)C13_4—C18_41.511 (5)
C13_2—H13_21.000C13_4—H13_41.000
C14_2—C15_21.518 (6)C14_4—C15_41.528 (5)
C14_2—H14A_20.990C14_4—H14A_40.990
C14_2—H14B_20.990C14_4—H14B_40.990
C15_2—C16_21.499 (6)C15_4—C16_41.535 (6)
C15_2—H15A_20.990C15_4—H15A_40.990
C15_2—H15B_20.990C15_4—H15B_40.990
C16_2—C17_21.505 (6)C16_4—C17_41.516 (6)
C16_2—H16A_20.990C16_4—H16A_40.990
C16_2—H16B_20.990C16_4—H16B_40.990
C17_2—C18_21.525 (6)C17_4—C18_41.532 (5)
C17_2—H17A_20.990C17_4—H17A_40.990
C17_2—H17B_20.990C17_4—H17B_40.990
C18_2—H18A_20.990C18_4—H18A_40.990
C18_2—H18B_20.990C18_4—H18B_40.990
C19_2—C20_21.517 (5)C19_4—C20_41.517 (5)
C19_2—C24_21.521 (5)C19_4—C24_41.517 (5)
C19_2—H19_21.000C19_4—H19_41.000
C20_2—C21_21.519 (5)C20_4—C21_41.524 (5)
C20_2—H20A_20.990C20_4—H20A_40.990
C20_2—H20B_20.990C20_4—H20B_40.990
C21_2—C22_21.526 (6)C21_4—C22_41.524 (6)
C21_2—H21A_20.990C21_4—H21A_40.990
C21_2—H21B_20.990C21_4—H21B_40.990
C22_2—C23_21.531 (5)C22_4—C23_41.528 (6)
C22_2—H22A_20.990C22_4—H22A_40.990
C22_2—H22B_20.990C22_4—H22B_40.990
C23_2—C24_21.521 (5)C23_4—C24_41.523 (5)
C23_2—H23A_20.990C23_4—H23A_40.990
C23_2—H23B_20.990C23_4—H23B_40.990
C24_2—H24A_20.990C24_4—H24A_40.990
C24_2—H24B_20.990C24_4—H24B_40.990
C25_2—C30_21.514 (5)C25_4—C30_41.496 (6)
C25_2—C26_21.525 (5)C25_4—C26_41.497 (5)
C25_2—H25_21.000C25_4—H25_41.000
C26_2—C27_21.533 (6)C26_4—C27_41.522 (6)
C26_2—H26A_20.990C26_4—H26A_40.990
C26_2—H26B_20.990C26_4—H26B_40.990
C27_2—C28_21.515 (6)C27_4—C28_41.496 (6)
C27_2—H27A_20.990C27_4—H27A_40.990
C27_2—H27B_20.990C27_4—H27B_40.990
C28_2—C29_21.534 (6)C28_4—C29_41.504 (6)
C28_2—H28A_20.990C28_4—H28A_40.990
C28_2—H28B_20.990C28_4—H28B_40.990
C29_2—C30_21.530 (6)C29_4—C30_41.529 (6)
C29_2—H29A_20.990C29_4—H29A_40.990
C29_2—H29B_20.990C29_4—H29B_40.990
C30_2—H30A_20.990C30_4—H30A_40.990
C30_2—H30B_20.990C30_4—H30B_40.990
O4_1—P1_1—O5_1120.09 (14)O5_3—P1_3—O3_3123.95 (15)
O4_1—P1_1—O3_1115.78 (14)O5_3—P1_3—O4_3120.15 (15)
O5_1—P1_1—O3_1124.04 (14)O3_3—P1_3—O4_3115.84 (14)
O4_1—P1_1—O1_190.17 (13)O5_3—P1_3—O1_389.53 (13)
O5_1—P1_1—O1_188.78 (12)O3_3—P1_3—O1_388.24 (13)
O3_1—P1_1—O1_188.27 (13)O4_3—P1_3—O1_389.96 (13)
O4_1—P1_1—O2_192.28 (13)O5_3—P1_3—O2_387.64 (12)
O5_1—P1_1—O2_188.07 (13)O3_3—P1_3—O2_392.56 (13)
O3_1—P1_1—O2_192.66 (13)O4_3—P1_3—O2_392.28 (13)
O1_1—P1_1—O2_1176.70 (13)O1_3—P1_3—O2_3177.02 (14)
C1_1—O1_1—P1_1123.8 (2)C1_3—O1_3—P1_3124.4 (2)
C7_1—O2_1—P1_1127.2 (2)C7_3—O2_3—P1_3127.7 (2)
C13_1—O3_1—P1_1128.4 (2)C13_3—O3_3—P1_3128.5 (2)
C25_1—O4_1—P1_1127.8 (2)C25_3—O4_3—P1_3128.0 (2)
C19_1—O5_1—P1_1129.6 (2)C19_3—O5_3—P1_3129.4 (2)
O1_1—C1_1—C6_1108.6 (3)O1_3—C1_3—C2_3109.3 (3)
O1_1—C1_1—C2_1108.5 (3)O1_3—C1_3—C6_3108.3 (3)
C6_1—C1_1—C2_1111.8 (3)C2_3—C1_3—C6_3111.3 (3)
O1_1—C1_1—H1_1109.3O1_3—C1_3—H1_3109.3
C6_1—C1_1—H1_1109.3C2_3—C1_3—H1_3109.3
C2_1—C1_1—H1_1109.3C6_3—C1_3—H1_3109.3
C1_1—C2_1—C3_1111.9 (3)C1_3—C2_3—C3_3111.7 (3)
C1_1—C2_1—H2A_1109.2C1_3—C2_3—H2A_3109.3
C3_1—C2_1—H2A_1109.2C3_3—C2_3—H2A_3109.3
C1_1—C2_1—H2B_1109.2C1_3—C2_3—H2B_3109.3
C3_1—C2_1—H2B_1109.2C3_3—C2_3—H2B_3109.3
H2A_1—C2_1—H2B_1107.9H2A_3—C2_3—H2B_3107.9
C4_1—C3_1—C2_1111.2 (4)C4_3—C3_3—C2_3111.2 (4)
C4_1—C3_1—H3A_1109.4C4_3—C3_3—H3A_3109.4
C2_1—C3_1—H3A_1109.4C2_3—C3_3—H3A_3109.4
C4_1—C3_1—H3B_1109.4C4_3—C3_3—H3B_3109.4
C2_1—C3_1—H3B_1109.4C2_3—C3_3—H3B_3109.4
H3A_1—C3_1—H3B_1108.0H3A_3—C3_3—H3B_3108.0
C3_1—C4_1—C5_1110.5 (4)C5_3—C4_3—C3_3110.0 (4)
C3_1—C4_1—H4A_1109.5C5_3—C4_3—H4A_3109.7
C5_1—C4_1—H4A_1109.5C3_3—C4_3—H4A_3109.7
C3_1—C4_1—H4B_1109.5C5_3—C4_3—H4B_3109.7
C5_1—C4_1—H4B_1109.5C3_3—C4_3—H4B_3109.7
H4A_1—C4_1—H4B_1108.1H4A_3—C4_3—H4B_3108.2
C6_1—C5_1—C4_1111.4 (3)C4_3—C5_3—C6_3111.5 (4)
C6_1—C5_1—H5A_1109.4C4_3—C5_3—H5A_3109.3
C4_1—C5_1—H5A_1109.4C6_3—C5_3—H5A_3109.3
C6_1—C5_1—H5B_1109.4C4_3—C5_3—H5B_3109.3
C4_1—C5_1—H5B_1109.4C6_3—C5_3—H5B_3109.3
H5A_1—C5_1—H5B_1108.0H5A_3—C5_3—H5B_3108.0
C1_1—C6_1—C5_1111.5 (3)C1_3—C6_3—C5_3111.3 (3)
C1_1—C6_1—H6A_1109.3C1_3—C6_3—H6A_3109.4
C5_1—C6_1—H6A_1109.3C5_3—C6_3—H6A_3109.4
C1_1—C6_1—H6B_1109.3C1_3—C6_3—H6B_3109.4
C5_1—C6_1—H6B_1109.3C5_3—C6_3—H6B_3109.4
H6A_1—C6_1—H6B_1108.0H6A_3—C6_3—H6B_3108.0
O2_1—C7_1—C8_1106.2 (3)O2_3—C7_3—C12_3113.5 (3)
O2_1—C7_1—C12_1114.1 (3)O2_3—C7_3—C8_3106.3 (3)
C8_1—C7_1—C12_1110.4 (3)C12_3—C7_3—C8_3109.8 (3)
O2_1—C7_1—H7_1108.7O2_3—C7_3—H7_3109.0
C8_1—C7_1—H7_1108.7C12_3—C7_3—H7_3109.0
C12_1—C7_1—H7_1108.7C8_3—C7_3—H7_3109.0
C7_1—C8_1—C9_1110.8 (3)C9_3—C8_3—C7_3110.4 (3)
C7_1—C8_1—H8A_1109.5C9_3—C8_3—H8A_3109.6
C9_1—C8_1—H8A_1109.5C7_3—C8_3—H8A_3109.6
C7_1—C8_1—H8B_1109.5C9_3—C8_3—H8B_3109.6
C9_1—C8_1—H8B_1109.5C7_3—C8_3—H8B_3109.6
H8A_1—C8_1—H8B_1108.1H8A_3—C8_3—H8B_3108.1
C10_1—C9_1—C8_1111.5 (3)C10_3—C9_3—C8_3110.9 (3)
C10_1—C9_1—H9A_1109.3C10_3—C9_3—H9A_3109.5
C8_1—C9_1—H9A_1109.3C8_3—C9_3—H9A_3109.5
C10_1—C9_1—H9B_1109.3C10_3—C9_3—H9B_3109.5
C8_1—C9_1—H9B_1109.3C8_3—C9_3—H9B_3109.5
H9A_1—C9_1—H9B_1108.0H9A_3—C9_3—H9B_3108.0
C9_1—C10_1—C11_1110.9 (3)C9_3—C10_3—C11_3111.4 (3)
C9_1—C10_1—H10A_1109.5C9_3—C10_3—H10A_3109.4
C11_1—C10_1—H10A_1109.5C11_3—C10_3—H10A_3109.4
C9_1—C10_1—H10B_1109.5C9_3—C10_3—H10B_3109.4
C11_1—C10_1—H10B_1109.5C11_3—C10_3—H10B_3109.4
H10A_1—C10_1—H10B_1108.0H10A_3—C10_3—H10B_3108.0
C12_1—C11_1—C10_1111.0 (4)C10_3—C11_3—C12_3110.4 (4)
C12_1—C11_1—H11A_1109.4C10_3—C11_3—H11A_3109.6
C10_1—C11_1—H11A_1109.4C12_3—C11_3—H11A_3109.6
C12_1—C11_1—H11B_1109.4C10_3—C11_3—H11B_3109.6
C10_1—C11_1—H11B_1109.4C12_3—C11_3—H11B_3109.6
H11A_1—C11_1—H11B_1108.0H11A_3—C11_3—H11B_3108.1
C7_1—C12_1—C11_1110.6 (3)C7_3—C12_3—C11_3110.8 (3)
C7_1—C12_1—H12A_1109.5C7_3—C12_3—H12A_3109.5
C11_1—C12_1—H12A_1109.5C11_3—C12_3—H12A_3109.5
C7_1—C12_1—H12B_1109.5C7_3—C12_3—H12B_3109.5
C11_1—C12_1—H12B_1109.5C11_3—C12_3—H12B_3109.5
H12A_1—C12_1—H12B_1108.1H12A_3—C12_3—H12B_3108.1
O3_1—C13_1—C18_1107.5 (3)O3_3—C13_3—C18_3106.9 (3)
O3_1—C13_1—C14_1110.6 (3)O3_3—C13_3—C14_3110.6 (3)
C18_1—C13_1—C14_1111.8 (3)C18_3—C13_3—C14_3111.6 (3)
O3_1—C13_1—H13_1108.9O3_3—C13_3—H13_3109.2
C18_1—C13_1—H13_1108.9C18_3—C13_3—H13_3109.2
C14_1—C13_1—H13_1108.9C14_3—C13_3—H13_3109.2
C13_1—C14_1—C15_1111.3 (3)C13_3—C14_3—C15_3110.4 (3)
C13_1—C14_1—H14A_1109.4C13_3—C14_3—H14A_3109.6
C15_1—C14_1—H14A_1109.4C15_3—C14_3—H14A_3109.6
C13_1—C14_1—H14B_1109.4C13_3—C14_3—H14B_3109.6
C15_1—C14_1—H14B_1109.4C15_3—C14_3—H14B_3109.6
H14A_1—C14_1—H14B_1108.0H14A_3—C14_3—H14B_3108.1
C16_1—C15_1—C14_1112.2 (4)C16_3—C15_3—C14_3112.4 (4)
C16_1—C15_1—H15A_1109.2C16_3—C15_3—H15A_3109.1
C14_1—C15_1—H15A_1109.2C14_3—C15_3—H15A_3109.1
C16_1—C15_1—H15B_1109.2C16_3—C15_3—H15B_3109.1
C14_1—C15_1—H15B_1109.2C14_3—C15_3—H15B_3109.1
H15A_1—C15_1—H15B_1107.9H15A_3—C15_3—H15B_3107.8
C15_1—C16_1—C17_1110.4 (3)C15_3—C16_3—C17_3109.6 (4)
C15_1—C16_1—H16A_1109.6C15_3—C16_3—H16A_3109.7
C17_1—C16_1—H16A_1109.6C17_3—C16_3—H16A_3109.7
C15_1—C16_1—H16B_1109.6C15_3—C16_3—H16B_3109.7
C17_1—C16_1—H16B_1109.6C17_3—C16_3—H16B_3109.7
H16A_1—C16_1—H16B_1108.1H16A_3—C16_3—H16B_3108.2
C16_1—C17_1—C18_1111.6 (4)C16_3—C17_3—C18_3111.2 (4)
C16_1—C17_1—H17A_1109.3C16_3—C17_3—H17A_3109.4
C18_1—C17_1—H17A_1109.3C18_3—C17_3—H17A_3109.4
C16_1—C17_1—H17B_1109.3C16_3—C17_3—H17B_3109.4
C18_1—C17_1—H17B_1109.3C18_3—C17_3—H17B_3109.4
H17A_1—C17_1—H17B_1108.0H17A_3—C17_3—H17B_3108.0
C13_1—C18_1—C17_1112.1 (4)C13_3—C18_3—C17_3110.9 (3)
C13_1—C18_1—H18A_1109.2C13_3—C18_3—H18A_3109.5
C17_1—C18_1—H18A_1109.2C17_3—C18_3—H18A_3109.5
C13_1—C18_1—H18B_1109.2C13_3—C18_3—H18B_3109.5
C17_1—C18_1—H18B_1109.2C17_3—C18_3—H18B_3109.5
H18A_1—C18_1—H18B_1107.9H18A_3—C18_3—H18B_3108.0
O5_1—C19_1—C24_1111.6 (3)O5_3—C19_3—C24_3111.6 (3)
O5_1—C19_1—C20_1106.9 (3)O5_3—C19_3—C20_3106.5 (3)
C24_1—C19_1—C20_1110.5 (3)C24_3—C19_3—C20_3111.0 (3)
O5_1—C19_1—H19_1109.3O5_3—C19_3—H19_3109.2
C24_1—C19_1—H19_1109.3C24_3—C19_3—H19_3109.2
C20_1—C19_1—H19_1109.3C20_3—C19_3—H19_3109.2
C19_1—C20_1—C21_1109.4 (3)C19_3—C20_3—C21_3109.9 (3)
C19_1—C20_1—H20A_1109.8C19_3—C20_3—H20A_3109.7
C21_1—C20_1—H20A_1109.8C21_3—C20_3—H20A_3109.7
C19_1—C20_1—H20B_1109.8C19_3—C20_3—H20B_3109.7
C21_1—C20_1—H20B_1109.8C21_3—C20_3—H20B_3109.7
H20A_1—C20_1—H20B_1108.2H20A_3—C20_3—H20B_3108.2
C22_1—C21_1—C20_1111.5 (3)C20_3—C21_3—C22_3111.3 (3)
C22_1—C21_1—H21A_1109.3C20_3—C21_3—H21A_3109.4
C20_1—C21_1—H21A_1109.3C22_3—C21_3—H21A_3109.4
C22_1—C21_1—H21B_1109.3C20_3—C21_3—H21B_3109.4
C20_1—C21_1—H21B_1109.3C22_3—C21_3—H21B_3109.4
H21A_1—C21_1—H21B_1108.0H21A_3—C21_3—H21B_3108.0
C23_1—C22_1—C21_1112.4 (3)C23_3—C22_3—C21_3111.6 (4)
C23_1—C22_1—H22A_1109.1C23_3—C22_3—H22A_3109.3
C21_1—C22_1—H22A_1109.1C21_3—C22_3—H22A_3109.3
C23_1—C22_1—H22B_1109.1C23_3—C22_3—H22B_3109.3
C21_1—C22_1—H22B_1109.1C21_3—C22_3—H22B_3109.3
H22A_1—C22_1—H22B_1107.9H22A_3—C22_3—H22B_3108.0
C22_1—C23_1—C24_1111.3 (3)C22_3—C23_3—C24_3112.1 (3)
C22_1—C23_1—H23A_1109.4C22_3—C23_3—H23A_3109.2
C24_1—C23_1—H23A_1109.4C24_3—C23_3—H23A_3109.2
C22_1—C23_1—H23B_1109.4C22_3—C23_3—H23B_3109.2
C24_1—C23_1—H23B_1109.4C24_3—C23_3—H23B_3109.2
H23A_1—C23_1—H23B_1108.0H23A_3—C23_3—H23B_3107.9
C19_1—C24_1—C23_1110.3 (3)C19_3—C24_3—C23_3110.0 (3)
C19_1—C24_1—H24A_1109.6C19_3—C24_3—H24A_3109.7
C23_1—C24_1—H24A_1109.6C23_3—C24_3—H24A_3109.7
C19_1—C24_1—H24B_1109.6C19_3—C24_3—H24B_3109.7
C23_1—C24_1—H24B_1109.6C23_3—C24_3—H24B_3109.7
H24A_1—C24_1—H24B_1108.1H24A_3—C24_3—H24B_3108.2
O4_1—C25_1—C26_1106.8 (3)O4_3—C25_3—C30_3111.3 (3)
O4_1—C25_1—C30_1110.5 (3)O4_3—C25_3—C26_3107.0 (3)
C26_1—C25_1—C30_1110.4 (3)C30_3—C25_3—C26_3111.3 (3)
O4_1—C25_1—H25_1109.7O4_3—C25_3—H25_3109.1
C26_1—C25_1—H25_1109.7C30_3—C25_3—H25_3109.1
C30_1—C25_1—H25_1109.7C26_3—C25_3—H25_3109.1
C25_1—C26_1—C27_1109.6 (3)C25_3—C26_3—C27_3109.7 (3)
C25_1—C26_1—H26A_1109.7C25_3—C26_3—H26A_3109.7
C27_1—C26_1—H26A_1109.7C27_3—C26_3—H26A_3109.7
C25_1—C26_1—H26B_1109.7C25_3—C26_3—H26B_3109.7
C27_1—C26_1—H26B_1109.7C27_3—C26_3—H26B_3109.7
H26A_1—C26_1—H26B_1108.2H26A_3—C26_3—H26B_3108.2
C28_1—C27_1—C26_1111.1 (3)C26_3—C27_3—C28_3111.9 (3)
C28_1—C27_1—H27A_1109.4C26_3—C27_3—H27A_3109.2
C26_1—C27_1—H27A_1109.4C28_3—C27_3—H27A_3109.2
C28_1—C27_1—H27B_1109.4C26_3—C27_3—H27B_3109.2
C26_1—C27_1—H27B_1109.4C28_3—C27_3—H27B_3109.2
H27A_1—C27_1—H27B_1108.0H27A_3—C27_3—H27B_3107.9
C27_1—C28_1—C29_1111.9 (3)C29_3—C28_3—C27_3111.0 (3)
C27_1—C28_1—H28A_1109.2C29_3—C28_3—H28A_3109.4
C29_1—C28_1—H28A_1109.2C27_3—C28_3—H28A_3109.4
C27_1—C28_1—H28B_1109.2C29_3—C28_3—H28B_3109.4
C29_1—C28_1—H28B_1109.2C27_3—C28_3—H28B_3109.4
H28A_1—C28_1—H28B_1107.9H28A_3—C28_3—H28B_3108.0
C28_1—C29_1—C30_1110.7 (3)C30_3—C29_3—C28_3112.1 (3)
C28_1—C29_1—H29A_1109.5C30_3—C29_3—H29A_3109.2
C30_1—C29_1—H29A_1109.5C28_3—C29_3—H29A_3109.2
C28_1—C29_1—H29B_1109.5C30_3—C29_3—H29B_3109.2
C30_1—C29_1—H29B_1109.5C28_3—C29_3—H29B_3109.2
H29A_1—C29_1—H29B_1108.1H29A_3—C29_3—H29B_3107.9
C25_1—C30_1—C29_1109.5 (3)C25_3—C30_3—C29_3109.8 (3)
C25_1—C30_1—H30A_1109.8C25_3—C30_3—H30A_3109.7
C29_1—C30_1—H30A_1109.8C29_3—C30_3—H30A_3109.7
C25_1—C30_1—H30B_1109.8C25_3—C30_3—H30B_3109.7
C29_1—C30_1—H30B_1109.8C29_3—C30_3—H30B_3109.7
H30A_1—C30_1—H30B_1108.2H30A_3—C30_3—H30B_3108.2
O5_2—P1_2—O4_2121.04 (14)O5_4—P1_4—O3_4121.10 (15)
O5_2—P1_2—O3_2123.66 (14)O5_4—P1_4—O4_4115.23 (14)
O4_2—P1_2—O3_2115.23 (14)O3_4—P1_4—O4_4123.60 (15)
O5_2—P1_2—O1_288.85 (13)O5_4—P1_4—O1_490.05 (13)
O4_2—P1_2—O1_289.93 (13)O3_4—P1_4—O1_488.96 (12)
O3_2—P1_2—O1_288.53 (13)O4_4—P1_4—O1_488.54 (13)
O5_2—P1_2—O2_288.05 (13)O5_4—P1_4—O2_492.11 (13)
O4_2—P1_2—O2_291.89 (13)O3_4—P1_4—O2_488.03 (13)
O3_2—P1_2—O2_292.96 (13)O4_4—P1_4—O2_492.53 (13)
O1_2—P1_2—O2_2176.89 (13)O1_4—P1_4—O2_4176.91 (14)
C1_2—O1_2—P1_2124.8 (2)C1_4—O1_4—P1_4124.1 (2)
C7_2—O2_2—P1_2128.6 (2)C7_4—O2_4—P1_4128.5 (2)
C13_2—O3_2—P1_2128.5 (2)C13_4—O3_4—P1_4129.7 (2)
C25_2—O4_2—P1_2128.4 (2)C25_4—O4_4—P1_4128.3 (2)
C19_2—O5_2—P1_2129.7 (2)C19_4—O5_4—P1_4128.5 (2)
O1_2—C1_2—C6_2108.7 (3)O1_4—C1_4—C2_4108.6 (3)
O1_2—C1_2—C2_2109.4 (3)O1_4—C1_4—C6_4108.4 (3)
C6_2—C1_2—C2_2111.2 (3)C2_4—C1_4—C6_4111.3 (3)
O1_2—C1_2—H1_2109.1O1_4—C1_4—H1_4109.5
C6_2—C1_2—H1_2109.1C2_4—C1_4—H1_4109.5
C2_2—C1_2—H1_2109.1C6_4—C1_4—H1_4109.5
C1_2—C2_2—C3_2112.4 (3)C1_4—C2_4—C3_4111.5 (3)
C1_2—C2_2—H2A_2109.1C1_4—C2_4—H2A_4109.3
C3_2—C2_2—H2A_2109.1C3_4—C2_4—H2A_4109.3
C1_2—C2_2—H2B_2109.1C1_4—C2_4—H2B_4109.3
C3_2—C2_2—H2B_2109.1C3_4—C2_4—H2B_4109.3
H2A_2—C2_2—H2B_2107.9H2A_4—C2_4—H2B_4108.0
C4_2—C3_2—C2_2111.3 (4)C4_4—C3_4—C2_4111.1 (4)
C4_2—C3_2—H3A_2109.4C4_4—C3_4—H3A_4109.4
C2_2—C3_2—H3A_2109.4C2_4—C3_4—H3A_4109.4
C4_2—C3_2—H3B_2109.4C4_4—C3_4—H3B_4109.4
C2_2—C3_2—H3B_2109.4C2_4—C3_4—H3B_4109.4
H3A_2—C3_2—H3B_2108.0H3A_4—C3_4—H3B_4108.0
C3_2—C4_2—C5_2110.6 (4)C3_4—C4_4—C5_4110.8 (4)
C3_2—C4_2—H4A_2109.5C3_4—C4_4—H4A_4109.5
C5_2—C4_2—H4A_2109.5C5_4—C4_4—H4A_4109.5
C3_2—C4_2—H4B_2109.5C3_4—C4_4—H4B_4109.5
C5_2—C4_2—H4B_2109.5C5_4—C4_4—H4B_4109.5
H4A_2—C4_2—H4B_2108.1H4A_4—C4_4—H4B_4108.1
C4_2—C5_2—C6_2110.4 (3)C6_4—C5_4—C4_4110.4 (4)
C4_2—C5_2—H5A_2109.6C6_4—C5_4—H5A_4109.6
C6_2—C5_2—H5A_2109.6C4_4—C5_4—H5A_4109.6
C4_2—C5_2—H5B_2109.6C6_4—C5_4—H5B_4109.6
C6_2—C5_2—H5B_2109.6C4_4—C5_4—H5B_4109.6
H5A_2—C5_2—H5B_2108.1H5A_4—C5_4—H5B_4108.1
C1_2—C6_2—C5_2112.0 (3)C1_4—C6_4—C5_4111.7 (3)
C1_2—C6_2—H6A_2109.2C1_4—C6_4—H6A_4109.3
C5_2—C6_2—H6A_2109.2C5_4—C6_4—H6A_4109.3
C1_2—C6_2—H6B_2109.2C1_4—C6_4—H6B_4109.3
C5_2—C6_2—H6B_2109.2C5_4—C6_4—H6B_4109.3
H6A_2—C6_2—H6B_2107.9H6A_4—C6_4—H6B_4107.9
O2_2—C7_2—C8_2106.3 (3)O2_4—C7_4—C8_4113.4 (3)
O2_2—C7_2—C12_2113.3 (3)O2_4—C7_4—C12_4105.7 (3)
C8_2—C7_2—C12_2110.5 (3)C8_4—C7_4—C12_4110.5 (3)
O2_2—C7_2—H7_2108.9O2_4—C7_4—H7_4109.0
C8_2—C7_2—H7_2108.9C8_4—C7_4—H7_4109.0
C12_2—C7_2—H7_2108.9C12_4—C7_4—H7_4109.0
C7_2—C8_2—C9_2110.8 (3)C7_4—C8_4—C9_4110.7 (3)
C7_2—C8_2—H8A_2109.5C7_4—C8_4—H8A_4109.5
C9_2—C8_2—H8A_2109.5C9_4—C8_4—H8A_4109.5
C7_2—C8_2—H8B_2109.5C7_4—C8_4—H8B_4109.5
C9_2—C8_2—H8B_2109.5C9_4—C8_4—H8B_4109.5
H8A_2—C8_2—H8B_2108.1H8A_4—C8_4—H8B_4108.1
C10_2—C9_2—C8_2110.2 (4)C10_4—C9_4—C8_4110.5 (4)
C10_2—C9_2—H9A_2109.6C10_4—C9_4—H9A_4109.5
C8_2—C9_2—H9A_2109.6C8_4—C9_4—H9A_4109.5
C10_2—C9_2—H9B_2109.6C10_4—C9_4—H9B_4109.5
C8_2—C9_2—H9B_2109.6C8_4—C9_4—H9B_4109.5
H9A_2—C9_2—H9B_2108.1H9A_4—C9_4—H9B_4108.1
C9_2—C10_2—C11_2111.0 (4)C11_4—C10_4—C9_4111.3 (4)
C9_2—C10_2—H10A_2109.4C11_4—C10_4—H10A_4109.4
C11_2—C10_2—H10A_2109.4C9_4—C10_4—H10A_4109.4
C9_2—C10_2—H10B_2109.4C11_4—C10_4—H10B_4109.4
C11_2—C10_2—H10B_2109.4C9_4—C10_4—H10B_4109.4
H10A_2—C10_2—H10B_2108.0H10A_4—C10_4—H10B_4108.0
C12_2—C11_2—C10_2109.9 (3)C10_4—C11_4—C12_4110.8 (3)
C12_2—C11_2—H11A_2109.7C10_4—C11_4—H11A_4109.5
C10_2—C11_2—H11A_2109.7C12_4—C11_4—H11A_4109.5
C12_2—C11_2—H11B_2109.7C10_4—C11_4—H11B_4109.5
C10_2—C11_2—H11B_2109.7C12_4—C11_4—H11B_4109.5
H11A_2—C11_2—H11B_2108.2H11A_4—C11_4—H11B_4108.1
C7_2—C12_2—C11_2110.5 (3)C7_4—C12_4—C11_4110.7 (4)
C7_2—C12_2—H12A_2109.6C7_4—C12_4—H12A_4109.5
C11_2—C12_2—H12A_2109.6C11_4—C12_4—H12A_4109.5
C7_2—C12_2—H12B_2109.6C7_4—C12_4—H12B_4109.5
C11_2—C12_2—H12B_2109.6C11_4—C12_4—H12B_4109.5
H12A_2—C12_2—H12B_2108.1H12A_4—C12_4—H12B_4108.1
O3_2—C13_2—C18_2107.0 (3)O3_4—C13_4—C14_4106.5 (3)
O3_2—C13_2—C14_2110.8 (3)O3_4—C13_4—C18_4110.8 (3)
C18_2—C13_2—C14_2111.6 (3)C14_4—C13_4—C18_4111.6 (3)
O3_2—C13_2—H13_2109.1O3_4—C13_4—H13_4109.3
C18_2—C13_2—H13_2109.1C14_4—C13_4—H13_4109.3
C14_2—C13_2—H13_2109.1C18_4—C13_4—H13_4109.3
C13_2—C14_2—C15_2110.9 (4)C13_4—C14_4—C15_4110.4 (3)
C13_2—C14_2—H14A_2109.5C13_4—C14_4—H14A_4109.6
C15_2—C14_2—H14A_2109.5C15_4—C14_4—H14A_4109.6
C13_2—C14_2—H14B_2109.5C13_4—C14_4—H14B_4109.6
C15_2—C14_2—H14B_2109.5C15_4—C14_4—H14B_4109.6
H14A_2—C14_2—H14B_2108.1H14A_4—C14_4—H14B_4108.1
C16_2—C15_2—C14_2112.8 (4)C14_4—C15_4—C16_4110.4 (3)
C16_2—C15_2—H15A_2109.0C14_4—C15_4—H15A_4109.6
C14_2—C15_2—H15A_2109.0C16_4—C15_4—H15A_4109.6
C16_2—C15_2—H15B_2109.0C14_4—C15_4—H15B_4109.6
C14_2—C15_2—H15B_2109.0C16_4—C15_4—H15B_4109.6
H15A_2—C15_2—H15B_2107.8H15A_4—C15_4—H15B_4108.1
C15_2—C16_2—C17_2110.1 (4)C17_4—C16_4—C15_4111.5 (3)
C15_2—C16_2—H16A_2109.6C17_4—C16_4—H16A_4109.3
C17_2—C16_2—H16A_2109.6C15_4—C16_4—H16A_4109.3
C15_2—C16_2—H16B_2109.6C17_4—C16_4—H16B_4109.3
C17_2—C16_2—H16B_2109.6C15_4—C16_4—H16B_4109.3
H16A_2—C16_2—H16B_2108.2H16A_4—C16_4—H16B_4108.0
C16_2—C17_2—C18_2111.6 (4)C16_4—C17_4—C18_4111.3 (3)
C16_2—C17_2—H17A_2109.3C16_4—C17_4—H17A_4109.4
C18_2—C17_2—H17A_2109.3C18_4—C17_4—H17A_4109.4
C16_2—C17_2—H17B_2109.3C16_4—C17_4—H17B_4109.4
C18_2—C17_2—H17B_2109.3C18_4—C17_4—H17B_4109.4
H17A_2—C17_2—H17B_2108.0H17A_4—C17_4—H17B_4108.0
C13_2—C18_2—C17_2110.8 (4)C13_4—C18_4—C17_4110.8 (3)
C13_2—C18_2—H18A_2109.5C13_4—C18_4—H18A_4109.5
C17_2—C18_2—H18A_2109.5C17_4—C18_4—H18A_4109.5
C13_2—C18_2—H18B_2109.5C13_4—C18_4—H18B_4109.5
C17_2—C18_2—H18B_2109.5C17_4—C18_4—H18B_4109.5
H18A_2—C18_2—H18B_2108.1H18A_4—C18_4—H18B_4108.1
O5_2—C19_2—C20_2106.4 (3)O5_4—C19_4—C20_4110.7 (3)
O5_2—C19_2—C24_2110.8 (3)O5_4—C19_4—C24_4107.4 (3)
C20_2—C19_2—C24_2111.3 (3)C20_4—C19_4—C24_4111.5 (3)
O5_2—C19_2—H19_2109.4O5_4—C19_4—H19_4109.1
C20_2—C19_2—H19_2109.4C20_4—C19_4—H19_4109.1
C24_2—C19_2—H19_2109.4C24_4—C19_4—H19_4109.1
C19_2—C20_2—C21_2109.8 (3)C19_4—C20_4—C21_4110.8 (3)
C19_2—C20_2—H20A_2109.7C19_4—C20_4—H20A_4109.5
C21_2—C20_2—H20A_2109.7C21_4—C20_4—H20A_4109.5
C19_2—C20_2—H20B_2109.7C19_4—C20_4—H20B_4109.5
C21_2—C20_2—H20B_2109.7C21_4—C20_4—H20B_4109.5
H20A_2—C20_2—H20B_2108.2H20A_4—C20_4—H20B_4108.1
C20_2—C21_2—C22_2111.9 (3)C22_4—C21_4—C20_4111.4 (3)
C20_2—C21_2—H21A_2109.2C22_4—C21_4—H21A_4109.3
C22_2—C21_2—H21A_2109.2C20_4—C21_4—H21A_4109.3
C20_2—C21_2—H21B_2109.2C22_4—C21_4—H21B_4109.3
C22_2—C21_2—H21B_2109.2C20_4—C21_4—H21B_4109.3
H21A_2—C21_2—H21B_2107.9H21A_4—C21_4—H21B_4108.0
C21_2—C22_2—C23_2110.6 (3)C21_4—C22_4—C23_4111.5 (3)
C21_2—C22_2—H22A_2109.5C21_4—C22_4—H22A_4109.3
C23_2—C22_2—H22A_2109.5C23_4—C22_4—H22A_4109.3
C21_2—C22_2—H22B_2109.5C21_4—C22_4—H22B_4109.3
C23_2—C22_2—H22B_2109.5C23_4—C22_4—H22B_4109.3
H22A_2—C22_2—H22B_2108.1H22A_4—C22_4—H22B_4108.0
C24_2—C23_2—C22_2111.7 (3)C24_4—C23_4—C22_4110.9 (3)
C24_2—C23_2—H23A_2109.3C24_4—C23_4—H23A_4109.5
C22_2—C23_2—H23A_2109.3C22_4—C23_4—H23A_4109.5
C24_2—C23_2—H23B_2109.3C24_4—C23_4—H23B_4109.5
C22_2—C23_2—H23B_2109.3C22_4—C23_4—H23B_4109.5
H23A_2—C23_2—H23B_2107.9H23A_4—C23_4—H23B_4108.1
C23_2—C24_2—C19_2110.6 (3)C19_4—C24_4—C23_4110.7 (3)
C23_2—C24_2—H24A_2109.5C19_4—C24_4—H24A_4109.5
C19_2—C24_2—H24A_2109.5C23_4—C24_4—H24A_4109.5
C23_2—C24_2—H24B_2109.5C19_4—C24_4—H24B_4109.5
C19_2—C24_2—H24B_2109.5C23_4—C24_4—H24B_4109.5
H24A_2—C24_2—H24B_2108.1H24A_4—C24_4—H24B_4108.1
O4_2—C25_2—C30_2110.6 (3)O4_4—C25_4—C30_4107.2 (3)
O4_2—C25_2—C26_2106.1 (3)O4_4—C25_4—C26_4111.2 (3)
C30_2—C25_2—C26_2110.9 (3)C30_4—C25_4—C26_4111.4 (3)
O4_2—C25_2—H25_2109.7O4_4—C25_4—H25_4109.0
C30_2—C25_2—H25_2109.7C30_4—C25_4—H25_4109.0
C26_2—C25_2—H25_2109.7C26_4—C25_4—H25_4109.0
C25_2—C26_2—C27_2109.8 (3)C25_4—C26_4—C27_4111.9 (4)
C25_2—C26_2—H26A_2109.7C25_4—C26_4—H26A_4109.2
C27_2—C26_2—H26A_2109.7C27_4—C26_4—H26A_4109.2
C25_2—C26_2—H26B_2109.7C25_4—C26_4—H26B_4109.2
C27_2—C26_2—H26B_2109.7C27_4—C26_4—H26B_4109.2
H26A_2—C26_2—H26B_2108.2H26A_4—C26_4—H26B_4107.9
C28_2—C27_2—C26_2111.7 (3)C28_4—C27_4—C26_4112.5 (4)
C28_2—C27_2—H27A_2109.3C28_4—C27_4—H27A_4109.1
C26_2—C27_2—H27A_2109.3C26_4—C27_4—H27A_4109.1
C28_2—C27_2—H27B_2109.3C28_4—C27_4—H27B_4109.1
C26_2—C27_2—H27B_2109.3C26_4—C27_4—H27B_4109.1
H27A_2—C27_2—H27B_2107.9H27A_4—C27_4—H27B_4107.8
C27_2—C28_2—C29_2110.8 (4)C27_4—C28_4—C29_4109.5 (4)
C27_2—C28_2—H28A_2109.5C27_4—C28_4—H28A_4109.8
C29_2—C28_2—H28A_2109.5C29_4—C28_4—H28A_4109.8
C27_2—C28_2—H28B_2109.5C27_4—C28_4—H28B_4109.8
C29_2—C28_2—H28B_2109.5C29_4—C28_4—H28B_4109.8
H28A_2—C28_2—H28B_2108.1H28A_4—C28_4—H28B_4108.2
C30_2—C29_2—C28_2110.6 (4)C28_4—C29_4—C30_4112.2 (4)
C30_2—C29_2—H29A_2109.5C28_4—C29_4—H29A_4109.2
C28_2—C29_2—H29A_2109.5C30_4—C29_4—H29A_4109.2
C30_2—C29_2—H29B_2109.5C28_4—C29_4—H29B_4109.2
C28_2—C29_2—H29B_2109.5C30_4—C29_4—H29B_4109.2
H29A_2—C29_2—H29B_2108.1H29A_4—C29_4—H29B_4107.9
C25_2—C30_2—C29_2110.9 (3)C25_4—C30_4—C29_4110.9 (4)
C25_2—C30_2—H30A_2109.5C25_4—C30_4—H30A_4109.5
C29_2—C30_2—H30A_2109.5C29_4—C30_4—H30A_4109.5
C25_2—C30_2—H30B_2109.5C25_4—C30_4—H30B_4109.5
C29_2—C30_2—H30B_2109.5C29_4—C30_4—H30B_4109.5
H30A_2—C30_2—H30B_2108.0H30A_4—C30_4—H30B_4108.1
O4_1—P1_1—O1_1—C1_159.2 (3)O5_3—P1_3—O1_3—C1_3179.5 (3)
O5_1—P1_1—O1_1—C1_1179.2 (3)O3_3—P1_3—O1_3—C1_355.5 (3)
O3_1—P1_1—O1_1—C1_156.6 (3)O4_3—P1_3—O1_3—C1_360.4 (3)
O4_1—P1_1—O2_1—C7_1147.1 (3)O5_3—P1_3—O2_3—C7_325.9 (3)
O5_1—P1_1—O2_1—C7_127.1 (3)O3_3—P1_3—O2_3—C7_398.0 (3)
O3_1—P1_1—O2_1—C7_196.9 (3)O4_3—P1_3—O2_3—C7_3146.0 (3)
O4_1—P1_1—O3_1—C13_164.6 (3)O5_3—P1_3—O3_3—C13_3118.4 (3)
O5_1—P1_1—O3_1—C13_1118.7 (3)O4_3—P1_3—O3_3—C13_364.2 (3)
O1_1—P1_1—O3_1—C13_1153.9 (3)O1_3—P1_3—O3_3—C13_3153.3 (3)
O2_1—P1_1—O3_1—C13_129.2 (3)O2_3—P1_3—O3_3—C13_329.5 (3)
O5_1—P1_1—O4_1—C25_187.8 (3)O5_3—P1_3—O4_3—C25_387.3 (3)
O3_1—P1_1—O4_1—C25_195.3 (3)O3_3—P1_3—O4_3—C25_395.3 (3)
O1_1—P1_1—O4_1—C25_1176.5 (3)O1_3—P1_3—O4_3—C25_3176.7 (3)
O2_1—P1_1—O4_1—C25_11.3 (3)O2_3—P1_3—O4_3—C25_31.3 (3)
O4_1—P1_1—O5_1—C19_183.7 (3)O3_3—P1_3—O5_3—C19_394.7 (3)
O3_1—P1_1—O5_1—C19_192.9 (3)O4_3—P1_3—O5_3—C19_382.6 (3)
O1_1—P1_1—O5_1—C19_15.8 (3)O1_3—P1_3—O5_3—C19_37.1 (3)
O2_1—P1_1—O5_1—C19_1175.2 (3)O2_3—P1_3—O5_3—C19_3173.8 (3)
P1_1—O1_1—C1_1—C6_1123.2 (3)P1_3—O1_3—C1_3—C2_3114.5 (3)
P1_1—O1_1—C1_1—C2_1115.1 (3)P1_3—O1_3—C1_3—C6_3124.1 (3)
O1_1—C1_1—C2_1—C3_1173.5 (3)O1_3—C1_3—C2_3—C3_3173.8 (3)
C6_1—C1_1—C2_1—C3_153.8 (5)C6_3—C1_3—C2_3—C3_354.3 (5)
C1_1—C2_1—C3_1—C4_154.9 (5)C1_3—C2_3—C3_3—C4_355.4 (5)
C2_1—C3_1—C4_1—C5_155.8 (5)C2_3—C3_3—C4_3—C5_356.1 (5)
C3_1—C4_1—C5_1—C6_156.2 (5)C3_3—C4_3—C5_3—C6_356.7 (5)
O1_1—C1_1—C6_1—C5_1173.6 (3)O1_3—C1_3—C6_3—C5_3174.7 (3)
C2_1—C1_1—C6_1—C5_153.9 (5)C2_3—C1_3—C6_3—C5_354.5 (4)
C4_1—C5_1—C6_1—C1_155.3 (5)C4_3—C5_3—C6_3—C1_356.3 (5)
P1_1—O2_1—C7_1—C8_1176.1 (2)P1_3—O2_3—C7_3—C12_363.9 (4)
P1_1—O2_1—C7_1—C12_162.2 (4)P1_3—O2_3—C7_3—C8_3175.3 (2)
O2_1—C7_1—C8_1—C9_1178.5 (3)O2_3—C7_3—C8_3—C9_3178.8 (3)
C12_1—C7_1—C8_1—C9_157.3 (4)C12_3—C7_3—C8_3—C9_358.0 (4)
C7_1—C8_1—C9_1—C10_155.9 (5)C7_3—C8_3—C9_3—C10_357.2 (5)
C8_1—C9_1—C10_1—C11_154.6 (5)C8_3—C9_3—C10_3—C11_356.3 (5)
C9_1—C10_1—C11_1—C12_155.3 (5)C9_3—C10_3—C11_3—C12_355.8 (5)
O2_1—C7_1—C12_1—C11_1177.6 (3)O2_3—C7_3—C12_3—C11_3176.9 (3)
C8_1—C7_1—C12_1—C11_158.2 (4)C8_3—C7_3—C12_3—C11_358.1 (4)
C10_1—C11_1—C12_1—C7_157.1 (5)C10_3—C11_3—C12_3—C7_357.0 (5)
P1_1—O3_1—C13_1—C18_1159.4 (3)P1_3—O3_3—C13_3—C18_3160.3 (3)
P1_1—O3_1—C13_1—C14_178.3 (4)P1_3—O3_3—C13_3—C14_377.9 (4)
O3_1—C13_1—C14_1—C15_1173.4 (3)O3_3—C13_3—C14_3—C15_3173.8 (3)
C18_1—C13_1—C14_1—C15_153.6 (5)C18_3—C13_3—C14_3—C15_354.9 (5)
C13_1—C14_1—C15_1—C16_154.7 (5)C13_3—C14_3—C15_3—C16_355.7 (5)
C14_1—C15_1—C16_1—C17_155.1 (5)C14_3—C15_3—C16_3—C17_356.3 (5)
C15_1—C16_1—C17_1—C18_154.6 (5)C15_3—C16_3—C17_3—C18_356.2 (5)
O3_1—C13_1—C18_1—C17_1175.6 (3)O3_3—C13_3—C18_3—C17_3176.9 (4)
C14_1—C13_1—C18_1—C17_154.0 (5)C14_3—C13_3—C18_3—C17_355.8 (5)
C16_1—C17_1—C18_1—C13_154.7 (5)C16_3—C17_3—C18_3—C13_356.6 (5)
P1_1—O5_1—C19_1—C24_176.0 (4)P1_3—O5_3—C19_3—C24_374.7 (4)
P1_1—O5_1—C19_1—C20_1163.1 (3)P1_3—O5_3—C19_3—C20_3164.1 (3)
O5_1—C19_1—C20_1—C21_1178.6 (3)O5_3—C19_3—C20_3—C21_3178.5 (3)
C24_1—C19_1—C20_1—C21_159.8 (4)C24_3—C19_3—C20_3—C21_359.8 (4)
C19_1—C20_1—C21_1—C22_156.2 (4)C19_3—C20_3—C21_3—C22_356.6 (5)
C20_1—C21_1—C22_1—C23_153.3 (5)C20_3—C21_3—C22_3—C23_353.4 (5)
C21_1—C22_1—C23_1—C24_152.6 (5)C21_3—C22_3—C23_3—C24_352.6 (5)
O5_1—C19_1—C24_1—C23_1178.5 (3)O5_3—C19_3—C24_3—C23_3177.2 (3)
C20_1—C19_1—C24_1—C23_159.7 (4)C20_3—C19_3—C24_3—C23_358.6 (4)
C22_1—C23_1—C24_1—C19_155.5 (4)C22_3—C23_3—C24_3—C19_355.0 (5)
P1_1—O4_1—C25_1—C26_1158.2 (2)P1_3—O4_3—C25_3—C30_380.9 (4)
P1_1—O4_1—C25_1—C30_181.6 (4)P1_3—O4_3—C25_3—C26_3157.3 (2)
O4_1—C25_1—C26_1—C27_1179.9 (3)O4_3—C25_3—C26_3—C27_3178.9 (3)
C30_1—C25_1—C26_1—C27_159.7 (4)C30_3—C25_3—C26_3—C27_359.3 (4)
C25_1—C26_1—C27_1—C28_156.5 (4)C25_3—C26_3—C27_3—C28_356.2 (4)
C26_1—C27_1—C28_1—C29_154.5 (5)C26_3—C27_3—C28_3—C29_353.3 (5)
C27_1—C28_1—C29_1—C30_154.9 (5)C27_3—C28_3—C29_3—C30_353.0 (5)
O4_1—C25_1—C30_1—C29_1178.2 (3)O4_3—C25_3—C30_3—C29_3178.2 (3)
C26_1—C25_1—C30_1—C29_160.3 (4)C26_3—C25_3—C30_3—C29_359.0 (4)
C28_1—C29_1—C30_1—C25_157.1 (5)C28_3—C29_3—C30_3—C25_355.7 (4)
O5_2—P1_2—O1_2—C1_2178.7 (3)O5_4—P1_4—O1_4—C1_459.3 (3)
O4_2—P1_2—O1_2—C1_260.3 (3)O3_4—P1_4—O1_4—C1_4179.6 (3)
O3_2—P1_2—O1_2—C1_254.9 (3)O4_4—P1_4—O1_4—C1_455.9 (3)
O5_2—P1_2—O2_2—C7_222.8 (3)O5_4—P1_4—O2_4—C7_4143.9 (3)
O4_2—P1_2—O2_2—C7_2143.9 (3)O3_4—P1_4—O2_4—C7_422.8 (3)
O3_2—P1_2—O2_2—C7_2100.8 (3)O4_4—P1_4—O2_4—C7_4100.8 (3)
O5_2—P1_2—O3_2—C13_2117.6 (3)O5_4—P1_4—O3_4—C13_480.5 (3)
O4_2—P1_2—O3_2—C13_265.6 (3)O4_4—P1_4—O3_4—C13_496.5 (3)
O1_2—P1_2—O3_2—C13_2154.8 (3)O1_4—P1_4—O3_4—C13_49.0 (3)
O2_2—P1_2—O3_2—C13_227.9 (3)O2_4—P1_4—O3_4—C13_4171.7 (3)
O5_2—P1_2—O4_2—C25_285.6 (3)O5_4—P1_4—O4_4—C25_465.3 (3)
O3_2—P1_2—O4_2—C25_297.4 (3)O3_4—P1_4—O4_4—C25_4117.6 (3)
O1_2—P1_2—O4_2—C25_2174.3 (3)O1_4—P1_4—O4_4—C25_4154.6 (3)
O2_2—P1_2—O4_2—C25_23.2 (3)O2_4—P1_4—O4_4—C25_428.3 (3)
O4_2—P1_2—O5_2—C19_282.4 (3)O3_4—P1_4—O5_4—C19_486.7 (3)
O3_2—P1_2—O5_2—C19_294.3 (3)O4_4—P1_4—O5_4—C19_496.1 (3)
O1_2—P1_2—O5_2—C19_26.8 (3)O1_4—P1_4—O5_4—C19_4175.5 (3)
O2_2—P1_2—O5_2—C19_2173.5 (3)O2_4—P1_4—O5_4—C19_42.3 (3)
P1_2—O1_2—C1_2—C6_2125.0 (3)P1_4—O1_4—C1_4—C2_4124.4 (3)
P1_2—O1_2—C1_2—C2_2113.3 (3)P1_4—O1_4—C1_4—C6_4114.5 (3)
O1_2—C1_2—C2_2—C3_2173.2 (3)O1_4—C1_4—C2_4—C3_4173.4 (3)
C6_2—C1_2—C2_2—C3_253.1 (5)C6_4—C1_4—C2_4—C3_454.0 (5)
C1_2—C2_2—C3_2—C4_254.7 (5)C1_4—C2_4—C3_4—C4_456.0 (5)
C2_2—C3_2—C4_2—C5_256.3 (5)C2_4—C3_4—C4_4—C5_457.3 (5)
C3_2—C4_2—C5_2—C6_256.7 (5)C3_4—C4_4—C5_4—C6_456.8 (5)
O1_2—C1_2—C6_2—C5_2174.4 (3)O1_4—C1_4—C6_4—C5_4173.6 (3)
C2_2—C1_2—C6_2—C5_253.8 (4)C2_4—C1_4—C6_4—C5_454.1 (5)
C4_2—C5_2—C6_2—C1_256.0 (5)C4_4—C5_4—C6_4—C1_455.3 (5)
P1_2—O2_2—C7_2—C8_2173.4 (2)P1_4—O2_4—C7_4—C8_466.6 (4)
P1_2—O2_2—C7_2—C12_265.1 (4)P1_4—O2_4—C7_4—C12_4172.2 (2)
O2_2—C7_2—C8_2—C9_2178.9 (3)O2_4—C7_4—C8_4—C9_4176.8 (3)
C12_2—C7_2—C8_2—C9_257.8 (4)C12_4—C7_4—C8_4—C9_458.3 (4)
C7_2—C8_2—C9_2—C10_257.3 (5)C7_4—C8_4—C9_4—C10_457.2 (5)
C8_2—C9_2—C10_2—C11_256.9 (5)C8_4—C9_4—C10_4—C11_455.8 (5)
C9_2—C10_2—C11_2—C12_257.3 (5)C9_4—C10_4—C11_4—C12_455.2 (5)
O2_2—C7_2—C12_2—C11_2177.3 (3)O2_4—C7_4—C12_4—C11_4179.4 (3)
C8_2—C7_2—C12_2—C11_258.2 (4)C8_4—C7_4—C12_4—C11_457.6 (4)
C10_2—C11_2—C12_2—C7_257.3 (5)C10_4—C11_4—C12_4—C7_455.9 (5)
P1_2—O3_2—C13_2—C18_2162.3 (3)P1_4—O3_4—C13_4—C14_4163.1 (3)
P1_2—O3_2—C13_2—C14_275.8 (4)P1_4—O3_4—C13_4—C18_475.4 (4)
O3_2—C13_2—C14_2—C15_2173.4 (4)O3_4—C13_4—C14_4—C15_4179.1 (3)
C18_2—C13_2—C14_2—C15_254.2 (5)C18_4—C13_4—C14_4—C15_458.1 (4)
C13_2—C14_2—C15_2—C16_254.5 (6)C13_4—C14_4—C15_4—C16_456.8 (4)
C14_2—C15_2—C16_2—C17_255.1 (6)C14_4—C15_4—C16_4—C17_455.5 (5)
C15_2—C16_2—C17_2—C18_255.7 (6)C15_4—C16_4—C17_4—C18_454.4 (5)
O3_2—C13_2—C18_2—C17_2176.9 (4)O3_4—C13_4—C18_4—C17_4175.3 (3)
C14_2—C13_2—C18_2—C17_255.4 (6)C14_4—C13_4—C18_4—C17_456.7 (4)
C16_2—C17_2—C18_2—C13_256.5 (6)C16_4—C17_4—C18_4—C13_454.6 (4)
P1_2—O5_2—C19_2—C20_2162.5 (2)P1_4—O5_4—C19_4—C20_483.1 (4)
P1_2—O5_2—C19_2—C24_276.4 (4)P1_4—O5_4—C19_4—C24_4155.1 (2)
O5_2—C19_2—C20_2—C21_2178.7 (3)O5_4—C19_4—C20_4—C21_4175.9 (3)
C24_2—C19_2—C20_2—C21_257.9 (4)C24_4—C19_4—C20_4—C21_456.4 (4)
C19_2—C20_2—C21_2—C22_257.0 (4)C19_4—C20_4—C21_4—C22_454.8 (4)
C20_2—C21_2—C22_2—C23_255.0 (5)C20_4—C21_4—C22_4—C23_454.4 (5)
C21_2—C22_2—C23_2—C24_253.9 (5)C21_4—C22_4—C23_4—C24_455.0 (5)
C22_2—C23_2—C24_2—C19_255.1 (5)O5_4—C19_4—C24_4—C23_4178.6 (3)
O5_2—C19_2—C24_2—C23_2175.5 (3)C20_4—C19_4—C24_4—C23_457.2 (4)
C20_2—C19_2—C24_2—C23_257.3 (4)C22_4—C23_4—C24_4—C19_456.1 (4)
P1_2—O4_2—C25_2—C30_283.6 (4)P1_4—O4_4—C25_4—C30_4161.9 (3)
P1_2—O4_2—C25_2—C26_2156.1 (3)P1_4—O4_4—C25_4—C26_476.1 (4)
O4_2—C25_2—C26_2—C27_2177.6 (3)O4_4—C25_4—C26_4—C27_4173.3 (3)
C30_2—C25_2—C26_2—C27_257.4 (4)C30_4—C25_4—C26_4—C27_453.7 (5)
C25_2—C26_2—C27_2—C28_256.7 (4)C25_4—C26_4—C27_4—C28_454.6 (5)
C26_2—C27_2—C28_2—C29_255.9 (5)C26_4—C27_4—C28_4—C29_454.8 (5)
C27_2—C28_2—C29_2—C30_255.2 (5)C27_4—C28_4—C29_4—C30_455.9 (6)
O4_2—C25_2—C30_2—C29_2175.5 (3)O4_4—C25_4—C30_4—C29_4176.2 (4)
C26_2—C25_2—C30_2—C29_258.0 (4)C26_4—C25_4—C30_4—C29_454.4 (6)
C28_2—C29_2—C30_2—C25_256.4 (5)C28_4—C29_4—C30_4—C25_456.4 (6)

Experimental details

Crystal data
Chemical formulaC30H55O5P
Mr526.71
Crystal system, space groupTriclinic, 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)
V3)3061.95 (11)
Z4
Radiation typeMo Kα
µ (mm1)0.12
Crystal size (mm)0.37 × 0.32 × 0.32
Data collection
DiffractometerNonius KappaCCD
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
22250, 13809, 12562
Rint0.042
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.044, 0.108, 1.06
No. of reflections13809
No. of parameters1297
No. of restraints3
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.21, 0.28
Absolute structureFlack (1983), 3513 Friedel pairs
Absolute structure parameter0.01 (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.

 

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