Two isomeric cucurbitane derivatives

Two isomeric cucurbitane derivatives, 3β,7α,11β-triacetoxy­cucurbit-5(10)-ene, (I), and 3β,7α,11β-triacet­oxy-5α-cucurbit-1(10)-ene, (II), both C₃₆H₅₈O₆, have their single endocyclic C=C double bonds in different positions. This results in differences in the conformation of the four-ring system, which is close to a half-chair/half-chair/chair/half-chair arrangement in (I) and to a half-chair/twist-boat/boat/half-chair arrangement in (II). The orientation of some of the substituents is also different; the 3β-acetoxy group is in an equatorial position in (I) but in an axial position in (II), while the 11β-acetoxy group occupies an axial position in (I) and an equatorial position in (II). The asymmetric unit of (I) contains two symmetry-independent mol­ecules which do not differ significantly, being related by a pseudo-twofold axis of symmetry. In both structures, the aliphatic chain fragments are disordered and the disorder persists at lower temperatures.

S1. Comment

Cucurbitacins, a large group of tetracyclic triterpenes, have the 19(10→9 b)abeo-lanostane (cucurbitane) carbon skeleton. These natural products have been isolated from various plants (Lavie & Glotter, 1971; Chen et al., 2005, and references cited therein; Miró, 1995). Cucurbitacins attract considerable attention owing to their unique structural features, multi-functionality and diverse biological activities (Chen et al., 2005; Miró, 1995).

The cucurbitacins are biogenetically derived from 2,3-oxidosqualene via 10α-cucurbita-5,24-diene-3β-ol (cucurbitadienol) as the crucial intermediate (Shibuya et al., 2004). In chemical synthesis, the cucurbitane derivatives are available from the reaction of 9-substituted lanostane derivatives via C-9 carbocationic intermediates (Paryzek, 1976, 1979; Edwards & Paryzek, 1983; Edwards & Kolt, 1987).

Several crystallographic analyses of cucurbitacins have aimed to establish unambiguously the structure of compounds isolated from natural sources. Besides other characteristic features, most natural cucurbitacins are characterized by the presence of the 5,6-double bond in the carbon skeleton. Accordingly, X-ray data for a number of cucurbit-5-ene derivatives have been accumulated, namely 10α-cucurbitadienol C-3 acetate (Nes et al., 1991), cucurbit-5-ene-3,22,23,24,25-pentaol (Okabe et al., 1980), (20R)-16-α-acetoxy-20-hydroxy-24,25,26,27-tetranor- 2β-(β-D-tetra-acetylglucopyranosyloxy)-10α-cucurbit-5-en-3,11, 22-trione trihydrate (Weinges et al., 1989), cucurbitacin E (Wu et al., 2004), 3β-hydroxy-7β,25-dimethoxycucurbita- 5,23(E)-diene (Harinantenaina et al., 2006), datiscoside bis-(p-iodobenzoate) dihydrate(Restivo et al., 1973), datiscoside dibenzene solvate (Sasamori et al., 1983) and 3β,16β-dihydroxy-7β-ethoxycucurbita-5,24-diene (Fujimoto et al., 1986).

In our investigation of the Lewis acid catalyzed reaction of 9β,11β-epoxy-5α-lanostane derivative, a series of compounds having the rearranged lanostane skeleton have been isolated and characterized. Spectroscopic methods (mostly ¹H and ¹³C NMR) identified two compounds as the cucurbit-5(10)-ene and 5α-cucurbit-1(10)-ene derivatives, indicating the presence of the double bond in a rather unusual position in ring B (Figs. 1 and 2 show the nomenclature of the rings). There are only a few structurally characterized compounds with the 5(10)-ene steroid skeleton and even fewer with the 1(10)-ene analogue. A search of the Cambridge Structural Database (Allen, 2002; Version 5.30, November 2008), using a search fragment that excluded additional fused rings, gave 11 hits for the former and only two for the latter. We report here the crystal structures of the isomeric 5(10)-ene and 1(10)-ene cucurbitane derivatives 3β,7α,11β-triacetoxycucurbit-5(10)-ene, (I), and 3β,7α,11β-triacetoxy-5α-cucurbit-1(10)-ene, (II).

Crystals of both (I) and (II) proved very difficult to grow, resulting in samples of limited diffraction quality. We related this to the presence in both structures of disorder, which persisted despite the data collection temperature being lowered to 100 (1) K for (I) and to 190 (1) K for (II). The higher temperature employed for (II) was mandated by a decline in diffraction quality upon further cooling. The disorder affects the chain fragments; the alternative positions were resolved for five terminal atoms in molecule A of (I), (IA), with site-occupancy factors of 0.7/0.3, for four atoms in molecule B of (I) [(IB), 0.5/0.5] and for three atoms in (II) [0.631 (13)/0.369 (13)].

In (I), there are two symmetry-independent molecules in the asymmetric part of the unit cell. A normal probability plot (International Tables for X-ray Crystallography, 1974, Vol. IV, pp. 293–309; Abrahams & Keve, 1971) shows that the differences between the independent molecules in this case are statistical only and not systematic in nature. For the bond lengths in the ordered part of the molecule, the correlation factor R² between the experimental and theoretical values is 0.96, the deviation of the a parameter (or slope in y = ax + b, in this case y = 1.64x - 0.05) from unity points to the typical underestimation of the s.u. values, while the small value of the b parameter indicates the lack of systematic errors. There is, in fact, quite good pseudo-twofold symmetry axis along the c-axis direction, which connects the main parts of those otherwise independent molecules. For the ordered part of the molecules the mean values of the combination of the coordinates (x_A + x_B, y_A + y_B, z_A - z_B) are 1.122 (7), 2.001 (3) and -0.001 (4), consistent with an approximate twofold axis along z at (0.561, 1.000, z).

The bond lengths and angles are close to typical values; the mean values of the Csp³—Csp³ bonds are 1.54 (2) Å in both structures. The relevant parameters that establish the location of the endocyclic C═C double bonds are C5A═C10A [1.352 (5) Å] and C5B═ C10B [1.334 (5) Å] in (I), and C1═C10 [1.333 (4) Å] in (II).

The different placement of the double bond heavily influences the conformations of the four-ring skeletons, and it is notable that the two symmetry-independent molecules in (I) have very similar conformations. In (I), rings A and B are close to the half-chair conformation (B less so than A), with an almost coplanar ring junction. In (II), ring A is again close to half-chair, of course with a different location for the approximate local twofold axis, but ring B is closer to a distorted twist-boat conformation, and the ring junction is cisoid. The most unexpected differences are observed in the conformations of ring C, apparently unaffected by the differences in ring A. The former is close to a standard chair conformation in (I), while in (II) this conformation can be described as a distorted boat. This latter conformation has not been observed previously in any of the steroids having a similar ring structure with a double bond in either the C1═C10 or C5═C10 positions. The B/C junction is cis in (I), but in (II) it is significantly flattened; the torsion angles around the junction bond C8—C9 are -18.4 (4) and 2.3 (4)°. Finally, rings D are quite regular half-chairs in both structures. The symmetry of the rings can be described by referring to the ideal symmetry, using so-called asymmetry parameters (Duax & Norton, 1975; see Table 2). The orientation of some of the acetoxy groups also differs in the two isomers. The 3β acetoxy group is in the equatorial position in (I), while it is in the axial position in (II), while the 11β substituent is closer to an axial position in (I), but almost in an equatorial position in (II). The 7α acetoxy group is in both compounds in the equatorial position, and the methyl groups C18, C19 and C30 are all axial.

The alkyl chain disorder illustrated in Fig. 3 is observed at both room and lower temperature, suggesting that it is static rather than dynamic in nature. The conformation along the chain (C20···C26 and C20···C27) can be described as g^-ttg⁺ and g^-ttt (g⁺ttg⁺ and g⁺ttt) in (IA), g^-ttg^- and g^-ttg⁺ (g^-ttt and g^-ttg^-) in (IB), and g⁺ttg⁺ and g⁺ttt (g⁺ttg^- and g⁺ttg⁺) in (II). The symbols in parentheses refer to the second alternative position of the chain.

The crystal structure of (I) features a number of relatively weak but directional C—H···O contacts (Table 1) which are generally symmetrical with respect to both symmetry-independent molecules (cf. C2, C21 and C29), and they connect both kinds of molecules (i.e. there are A···B contacts as well as A···A and B···B ones). The structure of (II) lacks such contacts.

Related literature

For related literature, see: Abrahams & Keve (1971); Allen (2002); Chen et al. (2005); Duax & Norton (1975); Edwards & Kolt (1987); Edwards & Paryzek (1983); Fujimoto et al. (1986); Harinantenaina et al. (2006); Koenig et al. (2009); Lavie & Glotter (1971); Miró (1995); Nes et al. (1991); Okabe et al. (1980); Paryzek (1976, 1979); Restivo et al. (1973); Sasamori et al. (1983); Shibuya et al. (2004); Weinges et al. (1989); Wu, Lin, Wu, -Sh, Kuoh, Ch-Sh, Lee & Lee (2004).

S2. Experimental

The details of the synthesis of and the spectroscopic data for the title compounds will be published in a separate paper (Koenig et al., 2009). Crystals appropriate for an X-ray diffraction experiment were obtained by slow evaporation from heptane solutions.

S3. Refinement

H atoms were located geometrically and refined as riding with U_iso(H) = xU_eq(C), where x = 1.5 [1.3 for some (e.g. C27) according to data in CIF?; please check] for methyl H atoms and x = 1.2 for all others. The representation of the disorder in the alkyl chains by two sets of atomic positions is probably modelling a larger number of chain orientations; the disorder components were subjected to weak geometrical restraints [the C—C bonds were restrained to the target value of 1.54 (2) Å]. In (I), restraints for approximate isotropic behaviour and rigid-bond restraints were also applied to the displacement parameters. Site occupation factors were set, on the basis of equivalent displacement parameters, at the values 0.7/0.3 and 0.5/0.5 in two molecules of (I), while in the case of (II) the occupancies refined to 0.631 (13)/0.369 (13). Our attempts to refine these factors in the structure of (I) were abandoned due to high correlations with the U^ij parameters of the disordered fragment. Details of the ambient temperature structure determinations of compounds (I) and II are deposited as supplementary data in CIF format.

Computing details

Data collection: CrysAlis PRO (Oxford Diffraction, 2009) for (I), (II); CrysAlis CCD (Oxford Diffraction, 2007) for Irt, IIrt. Cell refinement: CrysAlis PRO (Oxford Diffraction, 2009) for (I), (II); CrysAlis RED (Oxford Diffraction, 2007) for Irt, IIrt. Data reduction: CrysAlis PRO (Oxford Diffraction, 2009) for (I), (II); CrysAlis RED (Oxford Diffraction, 2007) for Irt, IIrt. For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008). Molecular graphics: XP (Siemens, 1989) and Mercury (Macrae et al., 2006) for (I); XP (Siemens, 1989) for (II); XP (Siemens, 1989) Mercury (Macrae et al., 2006) for Irt, IIrt. Software used to prepare material for publication: SHELXL97 (Sheldrick, 2008) for (I), (II).

Figures

	Fig. 1. Displacement ellipsoid representation of molecule (IA), together with the atom-labelling scheme. Ellipsoids are drawn at the 50% probability level and H atoms are depicted as spheres of arbitrary radii. Only one of the alternative positions of the aliphatic chain is shown.
	Fig. 2. Displacement ellipsoid representation of (II), together with the atom-labelling scheme. Ellipsoids are drawn at the 50% probability level and H atoms are depicted as spheres with arbitrary radii. Only one of the alternative positions of the aliphatic chain is shown.
	Fig. 3. The different modes of disorder in all three molecules. The site occupancu factors are equal to 0.7/0.3 in (IA), 0.5/0.5 in (IB) and 0.631 (13)/0.369 (13) in (II). The solid and open bonds designate disorder components of higher and lower occupancy, respectively.

(I) 3β,7α,11β-triacetoxycucurbit-5(10)-ene

Crystal data

C36H58O6	F(000) = 2576
Mr = 586.82	Dx = 1.078 Mg m^−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 9774 reflections
a = 14.0270 (8) Å	θ = 4–22°
b = 19.6354 (10) Å	µ = 0.07 mm^−1
c = 26.2445 (12) Å	T = 100 K
V = 7228.4 (6) Å^3	Block, colourless
Z = 8	0.5 × 0.2 × 0.2 mm

Data collection

Kuma KM-4 CCD four-circle diffractometer	4921 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.045
Graphite monochromator	θmax = 25.5°, θmin = 2.1°
/w scans	h = −14→16
33755 measured reflections	k = −23→10
7355 independent reflections	l = −31→31

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.147	H-atom parameters constrained
S = 0.94	w = 1/[σ^2(Fo^2) + (0.0943P)^2 + 0.5619P] where P = (Fo^2 + 2Fc^2)/3
7355 reflections	(Δ/σ)max < 0.001
838 parameters	Δρmax = 0.34 e Å^−3
164 restraints	Δρmin = −0.21 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1A	0.1972 (3)	1.0198 (2)	0.83821 (14)	0.0269 (9)
H1A1	0.1355	1.0217	0.8565	0.032*
H1A2	0.1920	0.9838	0.8119	0.032*
C2A	0.2135 (3)	1.0883 (2)	0.81155 (15)	0.0357 (11)
H2A1	0.2610	1.0829	0.7840	0.043*
H2A2	0.1531	1.1045	0.7962	0.043*
C3A	0.2488 (3)	1.1396 (2)	0.84985 (14)	0.0271 (10)
H3A	0.2006	1.1441	0.8777	0.033*
O31A	0.2587 (2)	1.20486 (14)	0.82442 (10)	0.0333 (7)
C32A	0.2072 (3)	1.2578 (2)	0.84042 (15)	0.0322 (10)
O33A	0.1524 (2)	1.25532 (15)	0.87570 (11)	0.0441 (8)
C34A	0.2256 (4)	1.3194 (2)	0.80875 (18)	0.0496 (13)
H34A	0.1912	1.3575	0.8226	0.064*
H34B	0.2924	1.3294	0.8089	0.064*
H34C	0.2050	1.3113	0.7745	0.064*
C4A	0.3453 (3)	1.11979 (19)	0.87336 (14)	0.0244 (9)
C5A	0.3396 (3)	1.0452 (2)	0.89230 (14)	0.0233 (9)
C6A	0.4159 (3)	1.0273 (2)	0.93040 (15)	0.0258 (9)
H6A	0.4026	1.0517	0.9626	0.031*
H6B	0.4780	1.0437	0.9174	0.031*
C7A	0.4239 (3)	0.9510 (2)	0.94183 (14)	0.0234 (9)
H7A	0.4664	0.9303	0.9155	0.028*
O71A	0.47322 (18)	0.94703 (13)	0.99096 (10)	0.0256 (6)
C72A	0.5275 (3)	0.8908 (2)	0.99910 (17)	0.0297 (10)
O73A	0.5383 (2)	0.84663 (14)	0.96818 (12)	0.0375 (8)
C74A	0.5706 (3)	0.8915 (2)	1.05093 (17)	0.0403 (11)
H74A	0.6369	0.8802	1.0487	0.052*
H74B	0.5637	0.9363	1.0652	0.052*
H74C	0.5389	0.8589	1.0722	0.052*
C8A	0.3306 (3)	0.91043 (19)	0.94241 (13)	0.0206 (8)
H8A	0.3499	0.8614	0.9422	0.025*
C9A	0.2812 (3)	0.92324 (19)	0.88973 (14)	0.0232 (9)
C10A	0.2745 (3)	0.9994 (2)	0.87584 (13)	0.0225 (9)
C11A	0.1803 (3)	0.88894 (18)	0.88740 (14)	0.0209 (8)
H11A	0.1419	0.9128	0.8607	0.025*
O111	0.19209 (19)	0.81728 (13)	0.87180 (9)	0.0259 (6)
C112	0.1533 (3)	0.7982 (2)	0.82720 (16)	0.0338 (10)
O113	0.1135 (3)	0.83660 (17)	0.79835 (11)	0.0518 (9)
C114	0.1701 (4)	0.7237 (2)	0.8177 (2)	0.0491 (13)
H11B	0.2363	0.7159	0.8111	0.064*
H11C	0.1510	0.6980	0.8470	0.064*
H11D	0.1334	0.7095	0.7887	0.064*
C12A	0.1218 (3)	0.8875 (2)	0.93667 (12)	0.0203 (8)
H12A	0.0942	0.9333	0.9425	0.024*
H12B	0.0682	0.8552	0.9323	0.024*
C13A	0.1786 (3)	0.86699 (18)	0.98344 (14)	0.0205 (8)
C14A	0.2643 (3)	0.91870 (19)	0.98886 (14)	0.0203 (8)
C15A	0.3043 (3)	0.8971 (2)	1.04104 (13)	0.0236 (9)
H15A	0.3413	0.9346	1.0567	0.028*
H15B	0.3461	0.8567	1.0376	0.028*
C16A	0.2143 (3)	0.8800 (2)	1.07367 (14)	0.0246 (9)
H16A	0.2239	0.8367	1.0922	0.029*
H16B	0.2025	0.9166	1.0989	0.029*
C17A	0.1291 (3)	0.87382 (19)	1.03682 (13)	0.0221 (9)
H17A	0.0946	0.9184	1.0373	0.027*
C18A	0.2122 (3)	0.79175 (18)	0.97911 (14)	0.0217 (8)
H18A	0.2535	0.7872	0.9502	0.028*
H18B	0.2461	0.7793	1.0094	0.028*
H18C	0.1583	0.7623	0.9750	0.028*
C19A	0.3432 (3)	0.8915 (2)	0.84656 (14)	0.0283 (9)
H191	0.3997	0.9183	0.8421	0.037*
H192	0.3604	0.8456	0.8555	0.037*
H193	0.3075	0.8911	0.8154	0.037*
C20A	−0.0271 (3)	0.8114 (2)	1.01751 (15)	0.0304 (10)
H20A	−0.0066	0.7901	0.9867	0.039*
H20B	−0.0749	0.7840	1.0336	0.039*
H20C	−0.0528	0.8557	1.0101	0.039*
C21A	0.0575 (3)	0.8183 (2)	1.05344 (14)	0.0251 (9)
H21A	0.0921	0.7738	1.0533	0.030*
C22A	0.0230 (3)	0.8312 (2)	1.10836 (15)	0.0334 (10)
H22A	−0.0150	0.7915	1.1195	0.040*	0.70
H22B	0.0796	0.8340	1.1309	0.040*	0.70
H22C	0.0809	0.8454	1.1273	0.040*	0.30
H22D	−0.0175	0.8724	1.1062	0.040*	0.30
C23A	−0.0353 (4)	0.8943 (3)	1.11644 (18)	0.0227 (12)	0.70
H23A	0.0023	0.9339	1.1073	0.027*	0.70
H23B	−0.0898	0.8928	1.0938	0.027*	0.70
C24A	−0.0702 (5)	0.9006 (3)	1.1713 (2)	0.0360 (16)	0.70
H24A	−0.1106	0.8618	1.1796	0.043*	0.70
H24B	−0.0156	0.8986	1.1939	0.043*	0.70
C25A	−0.1267 (6)	0.9673 (3)	1.1821 (2)	0.051 (2)	0.70
H25A	−0.0893	1.0067	1.1700	0.061*	0.70
C26A	−0.2215 (6)	0.9680 (4)	1.1561 (3)	0.061 (2)	0.70
H26A	−0.2564	0.9285	1.1663	0.080*	0.70
H26B	−0.2557	1.0085	1.1662	0.080*	0.70
H26C	−0.2118	0.9682	1.1204	0.080*	0.70
C27A	−0.1436 (8)	0.9766 (5)	1.2381 (3)	0.090 (3)	0.70
H27A	−0.0837	0.9838	1.2552	0.108*	0.70
H27B	−0.1841	1.0152	1.2444	0.108*	0.70
H27C	−0.1726	0.9360	1.2502	0.108*	0.70
C23D	−0.0312 (14)	0.7826 (8)	1.1430 (6)	0.075 (6)	0.30
H23C	0.0062	0.7401	1.1469	0.090*	0.30
H23D	−0.0926	0.7706	1.1267	0.090*	0.30
C24D	−0.0510 (16)	0.8130 (10)	1.1962 (6)	0.080 (6)	0.30
H24C	0.0091	0.8296	1.2116	0.096*	0.30
H24D	−0.0957	0.8518	1.1933	0.096*	0.30
C25D	−0.0947 (13)	0.7566 (9)	1.2296 (7)	0.072 (5)	0.30
H25D	−0.1412	0.7297	1.2089	0.087*	0.30
C26D	−0.0157 (13)	0.7104 (11)	1.2472 (7)	0.068 (5)	0.30
H26D	−0.0423	0.6740	1.2685	0.089*	0.30
H26E	0.0305	0.7368	1.2672	0.089*	0.30
H26F	0.0163	0.6904	1.2176	0.089*	0.30
C27D	−0.1454 (16)	0.7870 (11)	1.2750 (7)	0.083 (6)	0.30
H27D	−0.1973	0.8165	1.2632	0.108*	0.30
H27E	−0.1001	0.8138	1.2951	0.108*	0.30
H27F	−0.1716	0.7503	1.2961	0.108*	0.30
C28A	0.4268 (3)	1.1267 (2)	0.83493 (17)	0.0414 (12)
H281	0.4310	1.1730	0.8233	0.054*
H282	0.4854	1.1140	0.8511	0.054*
H283	0.4152	1.0971	0.8065	0.054*
C29A	0.3647 (3)	1.1689 (2)	0.91775 (15)	0.0330 (10)
H291	0.3206	1.1599	0.9448	0.043*
H292	0.4284	1.1624	0.9299	0.043*
H293	0.3572	1.2151	0.9063	0.043*
C30A	0.2283 (3)	0.99341 (19)	0.99544 (14)	0.0232 (9)
H30A	0.2817	1.0231	1.0005	0.030*
H30B	0.1945	1.0070	0.9654	0.030*
H30C	0.1867	0.9963	1.0243	0.030*
C1B	0.9132 (3)	0.9832 (2)	0.83354 (14)	0.0273 (9)
H1B1	0.9129	1.0198	0.8076	0.033*
H1B2	0.9780	0.9812	0.8484	0.033*
C2B	0.8921 (3)	0.9158 (2)	0.80741 (14)	0.0292 (10)
H2B1	0.8369	0.9209	0.7842	0.035*
H2B2	0.9479	0.9012	0.7871	0.035*
C3B	0.8705 (3)	0.8641 (2)	0.84745 (14)	0.0260 (9)
H3B	0.9246	0.8624	0.8722	0.031*
O31B	0.85996 (19)	0.79733 (14)	0.82337 (10)	0.0294 (7)
C32B	0.9100 (3)	0.7436 (2)	0.84289 (16)	0.0318 (10)
O33B	0.9642 (2)	0.74746 (15)	0.87786 (11)	0.0411 (8)
C34B	0.8860 (3)	0.6796 (2)	0.81429 (17)	0.0401 (11)
H34D	0.9017	0.6410	0.8351	0.052*
H34E	0.8195	0.6784	0.8061	0.052*
H34F	0.9226	0.6781	0.7835	0.052*
C4B	0.7777 (3)	0.88045 (19)	0.87649 (14)	0.0232 (9)
C5B	0.7820 (3)	0.95562 (19)	0.89378 (14)	0.0220 (9)
C6B	0.7098 (3)	0.9721 (2)	0.93494 (15)	0.0273 (9)
H6C	0.7283	0.9481	0.9666	0.033*
H6D	0.6468	0.9544	0.9243	0.033*
C7B	0.7000 (3)	1.0477 (2)	0.94660 (14)	0.0254 (9)
H7B	0.6551	1.0676	0.9211	0.031*
O71B	0.65418 (18)	1.05103 (13)	0.99640 (10)	0.0278 (6)
C72B	0.5977 (3)	1.1055 (2)	1.00499 (18)	0.0329 (10)
O73B	0.5841 (2)	1.14949 (15)	0.97433 (13)	0.0424 (8)
C74B	0.5547 (3)	1.1025 (2)	1.05696 (19)	0.0476 (13)
H74D	0.4874	1.1097	1.0543	0.062*
H74E	0.5666	1.0586	1.0719	0.062*
H74F	0.5821	1.1374	1.0780	0.062*
C8B	0.7921 (3)	1.08913 (19)	0.94494 (13)	0.0194 (8)
H8B	0.7713	1.1378	0.9456	0.023*
C9B	0.8382 (3)	1.07824 (19)	0.89057 (14)	0.0218 (9)
C10B	0.8429 (3)	1.0016 (2)	0.87538 (13)	0.0209 (8)
C11B	0.9389 (3)	1.11303 (19)	0.88679 (14)	0.0243 (9)
H11E	0.9752	1.0895	0.8591	0.029*
O115	0.92733 (19)	1.18420 (13)	0.87167 (9)	0.0282 (6)
C116	0.9580 (3)	1.2034 (3)	0.82553 (17)	0.0409 (12)
O117	0.9892 (3)	1.1643 (2)	0.79414 (12)	0.0597 (11)
C118	0.9459 (4)	1.2780 (3)	0.8186 (2)	0.0629 (17)
H11F	0.9697	1.2919	0.7859	0.082*
H11G	0.8795	1.2887	0.8208	0.082*
H11H	0.9798	1.3017	0.8449	0.082*
C12B	1.0012 (3)	1.11297 (19)	0.93439 (13)	0.0206 (8)
H12C	1.0277	1.0667	0.9394	0.025*
H12D	1.0553	1.1446	0.9291	0.025*
C13B	0.9475 (3)	1.13397 (18)	0.98236 (13)	0.0193 (8)
C14B	0.8630 (3)	1.08168 (19)	0.98991 (13)	0.0199 (8)
C15B	0.8264 (3)	1.1036 (2)	1.04280 (13)	0.0265 (9)
H15C	0.7908	1.0661	1.0594	0.032*
H15D	0.7842	1.1438	1.0400	0.032*
C16B	0.9179 (3)	1.1211 (2)	1.07319 (14)	0.0294 (10)
H16C	0.9322	1.0844	1.0979	0.035*
H16D	0.9090	1.1642	1.0922	0.035*
C17B	1.0019 (3)	1.1285 (2)	1.03403 (14)	0.0252 (9)
H17B	1.0379	1.0845	1.0338	0.030*
C18B	0.9121 (3)	1.20848 (18)	0.97811 (13)	0.0207 (8)
H18D	0.8649	1.2114	0.9518	0.027*
H18E	0.8849	1.2225	1.0099	0.027*
H18F	0.9646	1.2377	0.9698	0.027*
C19B	0.7731 (3)	1.1120 (2)	0.85003 (14)	0.0317 (10)
H194	0.7151	1.0864	0.8473	0.041*
H195	0.7588	1.1580	0.8600	0.041*
H196	0.8049	1.1122	0.8177	0.041*
C20B	1.1548 (3)	1.1915 (2)	1.01173 (15)	0.0317 (10)
H20D	1.1325	1.2103	0.9802	0.041*
H20E	1.2024	1.2209	1.0260	0.041*
H20F	1.1816	1.1472	1.0057	0.041*
C21B	1.0722 (3)	1.1851 (2)	1.04892 (14)	0.0299 (10)
H21B	1.0362	1.2290	1.0474	0.036*
C22B	1.1100 (4)	1.1783 (3)	1.10350 (18)	0.0521 (14)
H22E	1.1540	1.2167	1.1101	0.063*
H22F	1.0556	1.1832	1.1272	0.063*
C23B	1.1612 (4)	1.1132 (3)	1.1161 (2)	0.0677 (17)
H23E	1.2218	1.1099	1.0969	0.081*	0.50
H23F	1.1211	1.0732	1.1077	0.081*	0.50
H23G	1.1877	1.0963	1.0835	0.081*	0.50
H23H	1.1114	1.0802	1.1264	0.081*	0.50
C24B	1.1803 (9)	1.1177 (5)	1.1752 (3)	0.052 (3)	0.50
H24E	1.1199	1.1291	1.1927	0.062*	0.50
H24F	1.2261	1.1551	1.1818	0.062*	0.50
C25B	1.2213 (9)	1.0496 (6)	1.1984 (4)	0.061 (3)	0.50
H25B	1.2367	1.0579	1.2351	0.074*	0.50
C26B	1.1400 (10)	0.9933 (7)	1.1956 (6)	0.071 (5)	0.50
H26G	1.1672	0.9491	1.2015	0.093*	0.50
H26H	1.0934	1.0029	1.2213	0.093*	0.50
H26I	1.1103	0.9940	1.1627	0.093*	0.50
C27B	1.3142 (11)	1.0283 (11)	1.1707 (8)	0.069 (6)	0.50
H27G	1.3015	1.0229	1.1350	0.083*	0.50
H27H	1.3612	1.0632	1.1754	0.083*	0.50
H27I	1.3374	0.9860	1.1843	0.083*	0.50
C24C	1.2393 (8)	1.1065 (5)	1.1545 (5)	0.059 (3)	0.50
H24G	1.2164	1.1269	1.1867	0.070*	0.50
H24H	1.2935	1.1346	1.1426	0.070*	0.50
C25C	1.2788 (11)	1.0345 (8)	1.1672 (6)	0.046 (4)	0.50
H25C	1.2955	1.0107	1.1346	0.056*	0.50
C26C	1.3686 (10)	1.0408 (7)	1.1999 (5)	0.081 (4)	0.50
H26J	1.3816	0.9982	1.2165	0.105*	0.50
H26K	1.4214	1.0529	1.1786	0.105*	0.50
H26L	1.3589	1.0756	1.2250	0.105*	0.50
C27C	1.1993 (9)	0.9938 (6)	1.1947 (4)	0.046 (3)	0.50
H27J	1.1822	1.0170	1.2255	0.055*	0.50
H27K	1.1443	0.9895	1.1733	0.055*	0.50
H27L	1.2233	0.9492	1.2028	0.055*	0.50
C28B	0.6892 (3)	0.8704 (2)	0.84234 (15)	0.0307 (10)
H284	0.6326	0.8788	0.8618	0.040*
H285	0.6921	0.9018	0.8143	0.040*
H286	0.6881	0.8245	0.8296	0.040*
C29B	0.7691 (3)	0.8318 (2)	0.92209 (14)	0.0273 (9)
H294	0.8208	0.8396	0.9452	0.036*
H295	0.7100	0.8400	0.9393	0.036*
H296	0.7710	0.7855	0.9103	0.036*
C30B	0.8992 (3)	1.00858 (19)	0.99610 (14)	0.0248 (9)
H30D	0.8474	0.9793	1.0054	0.032*
H30E	0.9261	0.9934	0.9645	0.032*
H30F	0.9469	1.0072	1.0222	0.032*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.032 (2)	0.028 (2)	0.0200 (19)	−0.0042 (19)	−0.0031 (17)	0.0001 (17)
C2A	0.042 (3)	0.037 (3)	0.028 (2)	−0.003 (2)	−0.004 (2)	0.006 (2)
C3A	0.035 (2)	0.024 (2)	0.0215 (19)	−0.001 (2)	0.0074 (18)	0.0042 (18)
O31A	0.0453 (18)	0.0257 (16)	0.0289 (14)	0.0016 (15)	0.0045 (14)	0.0096 (14)
C32A	0.044 (3)	0.031 (3)	0.021 (2)	0.002 (2)	−0.003 (2)	0.0046 (19)
O33A	0.063 (2)	0.0292 (17)	0.0398 (18)	0.0119 (16)	0.0009 (18)	0.0031 (15)
C34A	0.070 (3)	0.026 (2)	0.052 (3)	−0.002 (3)	−0.006 (3)	0.009 (2)
C4A	0.029 (2)	0.019 (2)	0.0254 (19)	−0.0014 (18)	0.0007 (18)	0.0009 (17)
C5A	0.022 (2)	0.022 (2)	0.0267 (19)	0.0042 (18)	0.0052 (17)	−0.0005 (18)
C6A	0.019 (2)	0.022 (2)	0.037 (2)	−0.0046 (17)	−0.0030 (18)	0.0019 (18)
C7A	0.022 (2)	0.022 (2)	0.0261 (19)	0.0037 (18)	−0.0028 (17)	0.0010 (18)
O71A	0.0193 (14)	0.0208 (14)	0.0366 (15)	0.0000 (12)	−0.0041 (12)	−0.0008 (13)
C72A	0.017 (2)	0.020 (2)	0.052 (3)	0.0003 (19)	0.003 (2)	0.009 (2)
O73A	0.0303 (17)	0.0212 (16)	0.061 (2)	0.0066 (14)	0.0023 (15)	−0.0013 (16)
C74A	0.028 (2)	0.038 (3)	0.054 (3)	−0.001 (2)	−0.013 (2)	0.012 (2)
C8A	0.023 (2)	0.0168 (19)	0.0216 (18)	0.0001 (17)	−0.0006 (16)	−0.0037 (16)
C9A	0.025 (2)	0.021 (2)	0.0234 (19)	−0.0002 (18)	−0.0002 (17)	−0.0044 (17)
C10A	0.028 (2)	0.022 (2)	0.0174 (18)	0.0018 (19)	0.0050 (16)	−0.0029 (17)
C11A	0.024 (2)	0.0150 (19)	0.0235 (19)	0.0035 (17)	−0.0034 (16)	−0.0048 (16)
O111	0.0314 (16)	0.0197 (14)	0.0268 (13)	−0.0008 (13)	−0.0041 (12)	−0.0060 (12)
C112	0.040 (3)	0.029 (2)	0.033 (2)	−0.002 (2)	−0.007 (2)	−0.009 (2)
O113	0.072 (2)	0.046 (2)	0.0366 (17)	0.0105 (19)	−0.0259 (17)	−0.0140 (16)
C114	0.050 (3)	0.037 (3)	0.060 (3)	−0.002 (2)	−0.005 (3)	−0.023 (2)
C12A	0.017 (2)	0.019 (2)	0.0245 (19)	0.0007 (17)	−0.0029 (16)	−0.0038 (17)
C13A	0.021 (2)	0.0151 (19)	0.0251 (19)	−0.0021 (17)	−0.0015 (16)	−0.0014 (16)
C14A	0.018 (2)	0.0173 (19)	0.0253 (19)	−0.0014 (17)	−0.0021 (16)	−0.0019 (17)
C15A	0.020 (2)	0.025 (2)	0.026 (2)	−0.0017 (18)	−0.0061 (16)	−0.0058 (17)
C16A	0.023 (2)	0.025 (2)	0.0259 (19)	0.0005 (18)	−0.0020 (17)	−0.0008 (17)
C17A	0.023 (2)	0.021 (2)	0.0218 (19)	0.0016 (18)	0.0001 (16)	−0.0019 (17)
C18A	0.022 (2)	0.018 (2)	0.0257 (19)	0.0003 (17)	−0.0011 (17)	−0.0019 (17)
C19A	0.032 (2)	0.025 (2)	0.028 (2)	−0.001 (2)	0.0033 (18)	−0.0097 (18)
C20A	0.018 (2)	0.034 (2)	0.040 (2)	−0.0041 (19)	0.0004 (18)	0.002 (2)
C21A	0.022 (2)	0.021 (2)	0.033 (2)	−0.0024 (18)	0.0014 (18)	0.0051 (18)
C22A	0.029 (2)	0.039 (3)	0.032 (2)	0.000 (2)	0.0034 (19)	0.007 (2)
C23A	0.031 (3)	0.021 (3)	0.017 (2)	0.005 (3)	0.013 (2)	0.005 (2)
C24A	0.049 (4)	0.032 (3)	0.027 (3)	0.012 (3)	0.024 (3)	0.005 (3)
C25A	0.084 (6)	0.034 (4)	0.034 (3)	0.011 (4)	0.030 (4)	0.006 (3)
C26A	0.063 (5)	0.036 (4)	0.085 (5)	0.028 (4)	0.033 (4)	0.022 (4)
C27A	0.140 (9)	0.074 (6)	0.056 (5)	0.026 (6)	0.051 (5)	−0.017 (4)
C23D	0.085 (13)	0.068 (11)	0.072 (10)	−0.004 (10)	0.007 (9)	0.011 (9)
C24D	0.085 (13)	0.089 (12)	0.066 (9)	0.000 (11)	0.016 (9)	0.009 (9)
C25D	0.072 (11)	0.065 (11)	0.081 (11)	−0.019 (9)	0.012 (9)	0.000 (9)
C26D	0.049 (10)	0.114 (13)	0.042 (8)	0.020 (10)	−0.002 (8)	−0.002 (9)
C27D	0.086 (13)	0.090 (13)	0.072 (11)	0.000 (11)	0.010 (10)	0.013 (10)
C28A	0.038 (3)	0.040 (3)	0.047 (3)	−0.001 (2)	0.012 (2)	0.009 (2)
C29A	0.036 (3)	0.020 (2)	0.043 (2)	−0.001 (2)	−0.008 (2)	−0.0039 (19)
C30A	0.022 (2)	0.022 (2)	0.0255 (19)	−0.0017 (18)	−0.0015 (17)	−0.0057 (17)
C1B	0.029 (2)	0.032 (2)	0.0215 (19)	−0.0014 (19)	0.0009 (17)	−0.0049 (18)
C2B	0.033 (2)	0.030 (2)	0.025 (2)	−0.009 (2)	0.0028 (18)	−0.0062 (18)
C3B	0.026 (2)	0.025 (2)	0.028 (2)	−0.0037 (19)	−0.0022 (18)	−0.0138 (18)
O31B	0.0317 (16)	0.0269 (16)	0.0297 (14)	−0.0025 (14)	0.0008 (13)	−0.0113 (13)
C32B	0.037 (3)	0.026 (2)	0.032 (2)	−0.001 (2)	0.012 (2)	−0.001 (2)
O33B	0.048 (2)	0.0343 (18)	0.0408 (17)	0.0042 (16)	−0.0094 (16)	−0.0025 (15)
C34B	0.049 (3)	0.029 (2)	0.042 (2)	−0.003 (2)	0.013 (2)	−0.011 (2)
C4B	0.023 (2)	0.021 (2)	0.0256 (19)	−0.0048 (18)	−0.0053 (17)	−0.0061 (17)
C5B	0.020 (2)	0.020 (2)	0.0266 (19)	0.0003 (18)	−0.0030 (17)	−0.0034 (18)
C6B	0.025 (2)	0.026 (2)	0.030 (2)	−0.0012 (18)	0.0040 (18)	−0.0013 (18)
C7B	0.021 (2)	0.024 (2)	0.031 (2)	−0.0036 (18)	0.0036 (17)	0.0018 (19)
O71B	0.0238 (15)	0.0195 (14)	0.0400 (16)	−0.0013 (13)	0.0119 (13)	−0.0055 (13)
C72B	0.022 (2)	0.024 (2)	0.053 (3)	−0.006 (2)	0.003 (2)	−0.010 (2)
O73B	0.0305 (18)	0.0281 (17)	0.069 (2)	0.0066 (15)	−0.0031 (16)	−0.0102 (17)
C74B	0.035 (3)	0.034 (3)	0.074 (3)	−0.003 (2)	0.024 (3)	−0.021 (3)
C8B	0.019 (2)	0.0133 (19)	0.0258 (19)	0.0010 (16)	0.0020 (17)	−0.0005 (16)
C9B	0.021 (2)	0.022 (2)	0.0221 (19)	−0.0038 (18)	−0.0007 (17)	−0.0007 (17)
C10B	0.020 (2)	0.025 (2)	0.0182 (18)	−0.0054 (18)	−0.0036 (15)	0.0002 (17)
C11B	0.030 (2)	0.022 (2)	0.0209 (18)	−0.0067 (19)	0.0072 (17)	−0.0016 (17)
O115	0.0382 (17)	0.0259 (15)	0.0206 (13)	−0.0078 (14)	−0.0015 (12)	0.0049 (12)
C116	0.031 (3)	0.061 (3)	0.030 (2)	−0.016 (3)	−0.010 (2)	0.018 (3)
O117	0.062 (2)	0.092 (3)	0.0251 (16)	−0.014 (2)	0.0093 (17)	0.0155 (19)
C118	0.060 (4)	0.066 (4)	0.063 (3)	−0.027 (3)	−0.020 (3)	0.044 (3)
C12B	0.017 (2)	0.019 (2)	0.0256 (19)	−0.0011 (17)	0.0014 (16)	−0.0024 (17)
C13B	0.020 (2)	0.0161 (19)	0.0218 (18)	0.0015 (17)	−0.0019 (16)	0.0012 (16)
C14B	0.019 (2)	0.0187 (19)	0.0218 (18)	0.0001 (17)	0.0013 (16)	0.0014 (16)
C15B	0.028 (2)	0.027 (2)	0.025 (2)	0.0024 (19)	0.0007 (17)	−0.0010 (18)
C16B	0.031 (2)	0.033 (2)	0.024 (2)	0.003 (2)	−0.0008 (18)	−0.0003 (18)
C17B	0.024 (2)	0.026 (2)	0.0261 (19)	0.0042 (19)	−0.0005 (17)	0.0053 (17)
C18B	0.019 (2)	0.020 (2)	0.0229 (18)	0.0003 (17)	0.0020 (16)	−0.0007 (17)
C19B	0.029 (2)	0.037 (3)	0.029 (2)	−0.005 (2)	−0.0038 (19)	0.002 (2)
C20B	0.025 (2)	0.032 (2)	0.038 (2)	−0.001 (2)	−0.0074 (19)	−0.005 (2)
C21B	0.027 (2)	0.032 (2)	0.031 (2)	0.006 (2)	−0.0098 (19)	−0.0030 (19)
C22B	0.052 (3)	0.058 (3)	0.047 (3)	−0.016 (3)	−0.017 (3)	0.006 (3)
C23B	0.079 (4)	0.053 (3)	0.071 (4)	−0.020 (3)	−0.037 (3)	0.019 (3)
C24B	0.046 (6)	0.053 (6)	0.056 (6)	0.027 (6)	−0.016 (5)	−0.016 (5)
C25B	0.103 (9)	0.056 (7)	0.024 (5)	0.025 (7)	−0.022 (6)	−0.012 (5)
C26B	0.070 (9)	0.074 (9)	0.070 (8)	0.020 (9)	−0.013 (8)	0.025 (7)
C27B	0.067 (11)	0.058 (9)	0.083 (11)	0.018 (8)	−0.053 (9)	−0.017 (7)
C24C	0.049 (7)	0.047 (7)	0.080 (7)	−0.001 (6)	−0.011 (6)	−0.003 (6)
C25C	0.057 (10)	0.046 (8)	0.036 (6)	−0.005 (8)	−0.021 (8)	0.005 (6)
C26C	0.099 (10)	0.085 (9)	0.058 (7)	0.004 (8)	−0.017 (7)	0.009 (7)
C27C	0.081 (9)	0.038 (7)	0.019 (4)	0.015 (7)	−0.022 (6)	−0.005 (4)
C28B	0.028 (2)	0.027 (2)	0.037 (2)	−0.004 (2)	−0.0083 (19)	−0.0033 (19)
C29B	0.030 (2)	0.022 (2)	0.030 (2)	0.0032 (19)	−0.0001 (18)	−0.0028 (18)
C30B	0.024 (2)	0.022 (2)	0.029 (2)	0.0014 (18)	0.0000 (18)	0.0036 (18)

Geometric parameters (Å, º)

C1A—C10A	1.520 (5)	C30A—H30C	0.9579
C1A—C2A	1.534 (5)	C1B—C2B	1.519 (5)
C1A—H1A1	0.9900	C1B—C10B	1.519 (5)
C1A—H1A2	0.9900	C1B—H1B1	0.9900
C2A—C3A	1.507 (6)	C1B—H1B2	0.9900
C2A—H2A1	0.9900	C2B—C3B	1.492 (5)
C2A—H2A2	0.9900	C2B—H2B1	0.9900
C3A—O31A	1.451 (4)	C2B—H2B2	0.9900
C3A—C4A	1.537 (6)	C3B—O31B	1.463 (4)
C3A—H3A	1.0000	C3B—C4B	1.542 (5)
O31A—C32A	1.333 (5)	C3B—H3B	1.0000
C32A—O33A	1.205 (5)	O31B—C32B	1.367 (5)
C32A—C34A	1.490 (6)	C32B—O33B	1.194 (5)
C34A—H34A	0.9600	C32B—C34B	1.502 (6)
C34A—H34B	0.9570	C34B—H34D	0.9604
C34A—H34C	0.9586	C34B—H34E	0.9570
C4A—C28A	1.531 (6)	C34B—H34F	0.9580
C4A—C29A	1.537 (5)	C4B—C29B	1.536 (5)
C4A—C5A	1.549 (5)	C4B—C28B	1.544 (5)
C5A—C10A	1.352 (5)	C4B—C5B	1.545 (5)
C5A—C6A	1.506 (5)	C5B—C10B	1.334 (5)
C6A—C7A	1.531 (5)	C5B—C6B	1.517 (5)
C6A—H6A	0.9900	C6B—C7B	1.520 (5)
C6A—H6B	0.9900	C6B—H6C	0.9900
C7A—O71A	1.466 (4)	C6B—H6D	0.9900
C7A—C8A	1.532 (5)	C7B—O71B	1.458 (4)
C7A—H7A	1.0000	C7B—C8B	1.527 (5)
O71A—C72A	1.359 (5)	C7B—H7B	1.0000
C72A—O73A	1.197 (5)	O71B—C72B	1.350 (5)
C72A—C74A	1.489 (6)	C72B—O73B	1.196 (5)
C74A—H74A	0.9573	C72B—C74B	1.492 (6)
C74A—H74B	0.9609	C74B—H74D	0.9569
C74A—H74C	0.9594	C74B—H74E	0.9609
C8A—C14A	1.542 (5)	C74B—H74F	0.9597
C8A—C9A	1.567 (5)	C8B—C14B	1.550 (5)
C8A—H8A	1.0000	C8B—C9B	1.581 (5)
C9A—C10A	1.542 (5)	C8B—H8B	1.0000
C9A—C19A	1.559 (5)	C9B—C19B	1.551 (5)
C9A—C11A	1.568 (5)	C9B—C10B	1.558 (5)
C11A—O111	1.475 (4)	C9B—C11B	1.573 (5)
C11A—C12A	1.532 (5)	C11B—O115	1.462 (4)
C11A—H11A	1.0000	C11B—C12B	1.524 (5)
O111—C112	1.344 (5)	C11B—H11E	1.0000
C112—O113	1.205 (5)	O115—C116	1.339 (5)
C112—C114	1.503 (6)	C116—O117	1.208 (6)
C114—H11B	0.9572	C116—C118	1.486 (7)
C114—H11C	0.9593	C118—H11F	0.9589
C114—H11D	0.9585	C118—H11G	0.9571
C12A—C13A	1.518 (5)	C118—H11H	0.9588
C12A—H12A	0.9900	C12B—C13B	1.524 (5)
C12A—H12B	0.9900	C12B—H12C	0.9900
C13A—C18A	1.555 (5)	C12B—H12D	0.9900
C13A—C17A	1.569 (5)	C13B—C18B	1.549 (5)
C13A—C14A	1.579 (5)	C13B—C17B	1.560 (5)
C14A—C15A	1.540 (5)	C13B—C14B	1.580 (5)
C14A—C30A	1.561 (5)	C14B—C30B	1.531 (5)
C15A—C16A	1.562 (5)	C14B—C15B	1.541 (5)
C15A—H15A	0.9900	C15B—C16B	1.549 (6)
C15A—H15B	0.9900	C15B—H15C	0.9900
C16A—C17A	1.542 (5)	C15B—H15D	0.9900
C16A—H16A	0.9900	C16B—C17B	1.570 (5)
C16A—H16B	0.9900	C16B—H16C	0.9900
C17A—C21A	1.546 (5)	C16B—H16D	0.9900
C17A—H17A	1.0000	C17B—C21B	1.537 (6)
C18A—H18A	0.9581	C17B—H17B	1.0000
C18A—H18B	0.9584	C18B—H18D	0.9577
C18A—H18C	0.9585	C18B—H18E	0.9588
C19A—H191	0.9583	C18B—H18F	0.9584
C19A—H192	0.9610	C19B—H194	0.9581
C19A—H193	0.9583	C19B—H195	0.9611
C20A—C21A	1.522 (5)	C19B—H196	0.9584
C20A—H20A	0.9546	C20B—C21B	1.519 (6)
C20A—H20B	0.9577	C20B—H20D	0.9587
C20A—H20C	0.9619	C20B—H20E	0.9588
C21A—C22A	1.541 (5)	C20B—H20F	0.9608
C21A—H21A	1.0000	C21B—C22B	1.533 (6)
C22A—C23A	1.500 (6)	C21B—H21B	1.0000
C22A—C23D	1.521 (6)	C22B—C23B	1.504 (7)
C22A—H22A	0.9881	C22B—H22E	0.9900
C22A—H22B	0.9916	C22B—H22F	0.9900
C22A—H22C	0.9920	C23B—C24C	1.493 (10)
C22A—H22D	0.9917	C23B—C24B	1.575 (6)
C23A—C24A	1.525 (6)	C23B—H23E	0.9900
C23A—H23A	0.9712	C23B—H23F	0.9900
C23A—H23B	0.9685	C23B—H23G	0.9900
C24A—C25A	1.557 (8)	C23B—H23H	0.9900
C24A—H24A	0.9735	C24B—C25B	1.578 (12)
C24A—H24B	0.9701	C24B—H24E	0.9900
C25A—C26A	1.494 (10)	C24B—H24F	0.9900
C25A—C27A	1.502 (8)	C25B—C27B	1.550 (16)
C25A—H25A	0.9861	C25B—C26B	1.589 (15)
C26A—H26A	0.9551	C25B—H25B	1.0000
C26A—H26B	0.9658	C26B—H26G	0.9607
C26A—H26C	0.9486	C26B—H26H	0.9579
C27A—H27A	0.9629	C26B—H26I	0.9582
C27A—H27B	0.9603	C27B—H27G	0.9586
C27A—H27C	0.9493	C27B—H27H	0.9593
C23D—C24D	1.544 (17)	C27B—H27I	0.9605
C23D—H23C	0.9900	C24C—C25C	1.554 (15)
C23D—H23D	0.9900	C24C—H24G	0.9900
C24D—C25D	1.540 (17)	C24C—H24H	0.9900
C24D—H24C	0.9900	C25C—C26C	1.529 (14)
C24D—H24D	0.9900	C25C—C27C	1.551 (15)
C25D—C26D	1.506 (17)	C25C—H25C	1.0000
C25D—C27D	1.511 (17)	C26C—H26J	0.9605
C25D—H25D	1.0000	C26C—H26K	0.9578
C26D—H26D	0.9800	C26C—H26L	0.9600
C26D—H26E	0.9800	C27C—H27J	0.9591
C26D—H26F	0.9800	C27C—H27K	0.9574
C27D—H27D	0.9800	C27C—H27L	0.9608
C27D—H27E	0.9800	C28B—H284	0.9575
C27D—H27F	0.9800	C28B—H285	0.9599
C28A—H281	0.9612	C28B—H286	0.9610
C28A—H282	0.9577	C29B—H294	0.9579
C28A—H283	0.9596	C29B—H295	0.9575
C29A—H291	0.9580	C29B—H296	0.9610
C29A—H292	0.9572	C30B—H30D	0.9586
C29A—H293	0.9610	C30B—H30E	0.9589
C30A—H30A	0.9585	C30B—H30F	0.9576
C30A—H30B	0.9585
C10A—C1A—C2A	114.9 (3)	H30A—C30A—H30B	109.3
C10A—C1A—H1A1	108.5	C14A—C30A—H30C	109.9
C2A—C1A—H1A1	108.5	H30A—C30A—H30C	109.4
C10A—C1A—H1A2	108.5	H30B—C30A—H30C	109.5
C2A—C1A—H1A2	108.5	C2B—C1B—C10B	114.1 (3)
H1A1—C1A—H1A2	107.5	C2B—C1B—H1B1	108.7
C3A—C2A—C1A	109.4 (3)	C10B—C1B—H1B1	108.7
C3A—C2A—H2A1	109.8	C2B—C1B—H1B2	108.7
C1A—C2A—H2A1	109.8	C10B—C1B—H1B2	108.7
C3A—C2A—H2A2	109.8	H1B1—C1B—H1B2	107.6
C1A—C2A—H2A2	109.8	C3B—C2B—C1B	108.3 (3)
H2A1—C2A—H2A2	108.2	C3B—C2B—H2B1	110.0
O31A—C3A—C2A	108.3 (3)	C1B—C2B—H2B1	110.0
O31A—C3A—C4A	109.0 (3)	C3B—C2B—H2B2	110.0
C2A—C3A—C4A	112.8 (3)	C1B—C2B—H2B2	110.0
O31A—C3A—H3A	108.9	H2B1—C2B—H2B2	108.4
C2A—C3A—H3A	108.9	O31B—C3B—C2B	109.0 (3)
C4A—C3A—H3A	108.9	O31B—C3B—C4B	108.4 (3)
C32A—O31A—C3A	119.5 (3)	C2B—C3B—C4B	112.2 (3)
O33A—C32A—O31A	123.8 (4)	O31B—C3B—H3B	109.1
O33A—C32A—C34A	124.9 (4)	C2B—C3B—H3B	109.1
O31A—C32A—C34A	111.4 (4)	C4B—C3B—H3B	109.1
C32A—C34A—H34A	109.5	C32B—O31B—C3B	118.6 (3)
C32A—C34A—H34B	109.4	O33B—C32B—O31B	124.4 (4)
H34A—C34A—H34B	109.3	O33B—C32B—C34B	125.5 (4)
C32A—C34A—H34C	109.7	O31B—C32B—C34B	110.1 (4)
H34A—C34A—H34C	109.5	C32B—C34B—H34D	109.0
H34B—C34A—H34C	109.5	C32B—C34B—H34E	110.5
C28A—C4A—C29A	108.1 (3)	H34D—C34B—H34E	109.4
C28A—C4A—C3A	111.7 (3)	C32B—C34B—H34F	109.1
C29A—C4A—C3A	107.5 (3)	H34D—C34B—H34F	109.5
C28A—C4A—C5A	109.5 (3)	H34E—C34B—H34F	109.4
C29A—C4A—C5A	111.1 (3)	C29B—C4B—C3B	108.8 (3)
C3A—C4A—C5A	108.9 (3)	C29B—C4B—C28B	108.0 (3)
C10A—C5A—C6A	122.5 (4)	C3B—C4B—C28B	111.4 (3)
C10A—C5A—C4A	124.1 (3)	C29B—C4B—C5B	111.6 (3)
C6A—C5A—C4A	113.4 (3)	C3B—C4B—C5B	108.1 (3)
C5A—C6A—C7A	114.2 (3)	C28B—C4B—C5B	108.9 (3)
C5A—C6A—H6A	108.7	C10B—C5B—C6B	122.8 (3)
C7A—C6A—H6A	108.7	C10B—C5B—C4B	124.4 (3)
C5A—C6A—H6B	108.7	C6B—C5B—C4B	112.8 (3)
C7A—C6A—H6B	108.7	C5B—C6B—C7B	114.3 (3)
H6A—C6A—H6B	107.6	C5B—C6B—H6C	108.7
O71A—C7A—C6A	105.0 (3)	C7B—C6B—H6C	108.7
O71A—C7A—C8A	111.5 (3)	C5B—C6B—H6D	108.7
C6A—C7A—C8A	116.6 (3)	C7B—C6B—H6D	108.7
O71A—C7A—H7A	107.8	H6C—C6B—H6D	107.6
C6A—C7A—H7A	107.8	O71B—C7B—C6B	105.3 (3)
C8A—C7A—H7A	107.8	O71B—C7B—C8B	112.0 (3)
C72A—O71A—C7A	116.5 (3)	C6B—C7B—C8B	116.0 (3)
O73A—C72A—O71A	123.6 (4)	O71B—C7B—H7B	107.7
O73A—C72A—C74A	125.2 (4)	C6B—C7B—H7B	107.7
O71A—C72A—C74A	111.3 (4)	C8B—C7B—H7B	107.7
C72A—C74A—H74A	109.7	C72B—O71B—C7B	116.4 (3)
C72A—C74A—H74B	109.0	O73B—C72B—O71B	123.6 (4)
H74A—C74A—H74B	109.5	O73B—C72B—C74B	125.4 (4)
C72A—C74A—H74C	109.7	O71B—C72B—C74B	111.0 (4)
H74A—C74A—H74C	109.3	C72B—C74B—H74D	109.0
H74B—C74A—H74C	109.6	C72B—C74B—H74E	109.7
C7A—C8A—C14A	117.9 (3)	H74D—C74B—H74E	109.5
C7A—C8A—C9A	106.6 (3)	C72B—C74B—H74F	109.6
C14A—C8A—C9A	114.4 (3)	H74D—C74B—H74F	109.4
C7A—C8A—H8A	105.6	H74E—C74B—H74F	109.6
C14A—C8A—H8A	105.6	C7B—C8B—C14B	118.1 (3)
C9A—C8A—H8A	105.6	C7B—C8B—C9B	107.4 (3)
C10A—C9A—C19A	104.5 (3)	C14B—C8B—C9B	114.3 (3)
C10A—C9A—C8A	113.0 (3)	C7B—C8B—H8B	105.3
C19A—C9A—C8A	109.3 (3)	C14B—C8B—H8B	105.3
C10A—C9A—C11A	110.7 (3)	C9B—C8B—H8B	105.3
C19A—C9A—C11A	107.7 (3)	C19B—C9B—C10B	105.2 (3)
C8A—C9A—C11A	111.4 (3)	C19B—C9B—C11B	107.5 (3)
C5A—C10A—C1A	121.0 (3)	C10B—C9B—C11B	111.4 (3)
C5A—C10A—C9A	121.9 (3)	C19B—C9B—C8B	108.7 (3)
C1A—C10A—C9A	116.8 (3)	C10B—C9B—C8B	112.3 (3)
O111—C11A—C12A	106.1 (3)	C11B—C9B—C8B	111.4 (3)
O111—C11A—C9A	108.6 (3)	C5B—C10B—C1B	121.1 (3)
C12A—C11A—C9A	117.3 (3)	C5B—C10B—C9B	122.3 (3)
O111—C11A—H11A	108.2	C1B—C10B—C9B	116.3 (3)
C12A—C11A—H11A	108.2	O115—C11B—C12B	106.7 (3)
C9A—C11A—H11A	108.2	O115—C11B—C9B	109.4 (3)
C112—O111—C11A	117.5 (3)	C12B—C11B—C9B	117.6 (3)
O113—C112—O111	124.1 (4)	O115—C11B—H11E	107.6
O113—C112—C114	125.2 (4)	C12B—C11B—H11E	107.6
O111—C112—C114	110.7 (4)	C9B—C11B—H11E	107.6
C112—C114—H11B	109.7	C116—O115—C11B	118.6 (3)
C112—C114—H11C	109.6	O117—C116—O115	123.7 (5)
H11B—C114—H11C	109.4	O117—C116—C118	125.7 (4)
C112—C114—H11D	109.3	O115—C116—C118	110.6 (5)
H11B—C114—H11D	109.4	C116—C118—H11F	110.6
H11C—C114—H11D	109.5	C116—C118—H11G	108.6
C13A—C12A—C11A	113.9 (3)	H11F—C118—H11G	109.4
C13A—C12A—H12A	108.8	C116—C118—H11H	109.4
C11A—C12A—H12A	108.8	H11F—C118—H11H	109.5
C13A—C12A—H12B	108.8	H11G—C118—H11H	109.3
C11A—C12A—H12B	108.8	C13B—C12B—C11B	113.1 (3)
H12A—C12A—H12B	107.7	C13B—C12B—H12C	108.9
C12A—C13A—C18A	110.6 (3)	C11B—C12B—H12C	108.9
C12A—C13A—C17A	117.8 (3)	C13B—C12B—H12D	108.9
C18A—C13A—C17A	106.3 (3)	C11B—C12B—H12D	108.9
C12A—C13A—C14A	107.6 (3)	H12C—C12B—H12D	107.8
C18A—C13A—C14A	112.8 (3)	C12B—C13B—C18B	110.8 (3)
C17A—C13A—C14A	101.6 (3)	C12B—C13B—C17B	117.2 (3)
C15A—C14A—C8A	117.0 (3)	C18B—C13B—C17B	106.5 (3)
C15A—C14A—C30A	106.1 (3)	C12B—C13B—C14B	107.4 (3)
C8A—C14A—C30A	112.4 (3)	C18B—C13B—C14B	112.5 (3)
C15A—C14A—C13A	100.4 (3)	C17B—C13B—C14B	102.3 (3)
C8A—C14A—C13A	108.7 (3)	C30B—C14B—C15B	106.1 (3)
C30A—C14A—C13A	111.6 (3)	C30B—C14B—C8B	112.5 (3)
C14A—C15A—C16A	104.6 (3)	C15B—C14B—C8B	116.5 (3)
C14A—C15A—H15A	110.8	C30B—C14B—C13B	111.9 (3)
C16A—C15A—H15A	110.8	C15B—C14B—C13B	100.4 (3)
C14A—C15A—H15B	110.8	C8B—C14B—C13B	108.9 (3)
C16A—C15A—H15B	110.8	C14B—C15B—C16B	104.5 (3)
H15A—C15A—H15B	108.9	C14B—C15B—H15C	110.9
C17A—C16A—C15A	107.4 (3)	C16B—C15B—H15C	110.9
C17A—C16A—H16A	110.2	C14B—C15B—H15D	110.9
C15A—C16A—H16A	110.2	C16B—C15B—H15D	110.9
C17A—C16A—H16B	110.2	H15C—C15B—H15D	108.9
C15A—C16A—H16B	110.2	C15B—C16B—C17B	107.8 (3)
H16A—C16A—H16B	108.5	C15B—C16B—H16C	110.2
C16A—C17A—C21A	112.5 (3)	C17B—C16B—H16C	110.2
C16A—C17A—C13A	102.9 (3)	C15B—C16B—H16D	110.2
C21A—C17A—C13A	118.6 (3)	C17B—C16B—H16D	110.2
C16A—C17A—H17A	107.4	H16C—C16B—H16D	108.5
C21A—C17A—H17A	107.4	C21B—C17B—C13B	119.0 (3)
C13A—C17A—H17A	107.4	C21B—C17B—C16B	112.5 (3)
C13A—C18A—H18A	109.2	C13B—C17B—C16B	102.0 (3)
C13A—C18A—H18B	109.4	C21B—C17B—H17B	107.6
H18A—C18A—H18B	109.5	C13B—C17B—H17B	107.6
C13A—C18A—H18C	110.0	C16B—C17B—H17B	107.6
H18A—C18A—H18C	109.4	C13B—C18B—H18D	109.3
H18B—C18A—H18C	109.3	C13B—C18B—H18E	109.7
C9A—C19A—H191	109.3	H18D—C18B—H18E	109.5
C9A—C19A—H192	109.7	C13B—C18B—H18F	109.6
H191—C19A—H192	109.7	H18D—C18B—H18F	109.4
C9A—C19A—H193	109.3	H18E—C18B—H18F	109.3
H191—C19A—H193	109.4	C9B—C19B—H194	109.1
H192—C19A—H193	109.4	C9B—C19B—H195	109.7
C21A—C20A—H20A	109.2	H194—C19B—H195	109.6
C21A—C20A—H20B	108.8	C9B—C19B—H196	109.6
H20A—C20A—H20B	109.8	H194—C19B—H196	109.4
C21A—C20A—H20C	109.6	H195—C19B—H196	109.4
H20A—C20A—H20C	109.8	C21B—C20B—H20D	109.7
H20B—C20A—H20C	109.6	C21B—C20B—H20E	109.3
C20A—C21A—C22A	110.5 (3)	H20D—C20B—H20E	109.3
C20A—C21A—C17A	113.3 (3)	C21B—C20B—H20F	109.3
C22A—C21A—C17A	110.6 (3)	H20D—C20B—H20F	109.5
C20A—C21A—H21A	107.4	H20E—C20B—H20F	109.7
C22A—C21A—H21A	107.4	C20B—C21B—C22B	110.1 (3)
C17A—C21A—H21A	107.4	C20B—C21B—C17B	112.6 (3)
C23A—C22A—C23D	99.3 (9)	C22B—C21B—C17B	113.3 (4)
C23A—C22A—C21A	116.0 (3)	C20B—C21B—H21B	106.8
C23D—C22A—C21A	127.7 (7)	C22B—C21B—H21B	106.8
C23A—C22A—H22A	108.4	C17B—C21B—H21B	106.8
C21A—C22A—H22A	108.4	C23B—C22B—C21B	116.5 (4)
C23A—C22A—H22B	107.8	C23B—C22B—H22E	108.2
C21A—C22A—H22B	108.5	C21B—C22B—H22E	108.2
H22A—C22A—H22B	107.5	C23B—C22B—H22F	108.2
C23D—C22A—H22C	106.6	C21B—C22B—H22F	108.2
C21A—C22A—H22C	105.0	H22E—C22B—H22F	107.3
C23D—C22A—H22D	105.0	C24C—C23B—C22B	125.0 (6)
C21A—C22A—H22D	105.1	C22B—C23B—C24B	104.5 (5)
H22C—C22A—H22D	105.5	C22B—C23B—H23E	110.6
C22A—C23A—C24A	112.0 (4)	C24B—C23B—H23E	111.1
C22A—C23A—H23A	109.3	C22B—C23B—H23F	110.7
C24A—C23A—H23A	110.1	C24B—C23B—H23F	111.1
H22D—C23A—H23A	104.5	H23E—C23B—H23F	108.8
C22A—C23A—H23B	108.7	C24C—C23B—H23G	106.2
C24A—C23A—H23B	109.1	C22B—C23B—H23G	105.8
H23A—C23A—H23B	107.5	C24C—C23B—H23H	106.1
C23A—C24A—C25A	113.7 (5)	C22B—C23B—H23H	106.1
C23A—C24A—H24A	109.6	H23G—C23B—H23H	106.3
C25A—C24A—H24A	108.7	C23B—C24B—C25B	113.2 (7)
C23A—C24A—H24B	108.8	C23B—C24B—H24E	108.9
C25A—C24A—H24B	108.9	C25B—C24B—H24E	108.9
H24A—C24A—H24B	106.8	C23B—C24B—H24F	108.9
C26A—C25A—C27A	107.7 (7)	C25B—C24B—H24F	108.9
C26A—C25A—C24A	112.2 (6)	H24E—C24B—H24F	107.7
C27A—C25A—C24A	111.2 (6)	C27B—C25B—C24B	110.7 (12)
C26A—C25A—H25A	108.7	C27B—C25B—C26B	113.2 (12)
C27A—C25A—H25A	107.6	C24B—C25B—C26B	108.1 (9)
C24A—C25A—H25A	109.3	C27B—C25B—H25B	108.2
C25A—C26A—H26A	108.8	C24B—C25B—H25B	108.2
C25A—C26A—H26B	108.9	C26B—C25B—H25B	108.2
H26A—C26A—H26B	109.6	C25B—C26B—H26G	109.6
C25A—C26A—H26C	108.9	C25B—C26B—H26H	108.7
H26A—C26A—H26C	110.7	H26G—C26B—H26H	109.4
H26B—C26A—H26C	109.8	C25B—C26B—H26I	110.1
C25A—C27A—H27A	109.6	H26G—C26B—H26I	109.4
C25A—C27A—H27B	111.0	H26H—C26B—H26I	109.6
H27A—C27A—H27B	108.8	C25B—C27B—H27G	109.3
C25A—C27A—H27C	106.9	C25B—C27B—H27H	108.9
H27A—C27A—H27C	109.9	H27G—C27B—H27H	109.5
H27B—C27A—H27C	110.6	C25B—C27B—H27I	110.1
C22A—C23D—C24D	112.8 (12)	H27G—C27B—H27I	109.4
C22A—C23D—H23C	109.0	H27H—C27B—H27I	109.7
C24D—C23D—H23C	109.0	C23B—C24C—C25C	119.1 (9)
C22A—C23D—H23D	109.0	C23B—C24C—H24G	107.5
C24D—C23D—H23D	109.0	C25C—C24C—H24G	107.5
H23C—C23D—H23D	107.8	C23B—C24C—H24H	107.5
C25D—C24D—C23D	107.9 (13)	C25C—C24C—H24H	107.5
C25D—C24D—H24C	110.1	H24G—C24C—H24H	107.0
C23D—C24D—H24C	110.1	C26C—C25C—C27C	111.8 (11)
C25D—C24D—H24D	110.1	C26C—C25C—C24C	109.9 (12)
C23D—C24D—H24D	110.1	C27C—C25C—C24C	108.2 (11)
H24C—C24D—H24D	108.4	C26C—C25C—H25C	108.9
C26D—C25D—C27D	109.9 (16)	C27C—C25C—H25C	108.9
C26D—C25D—C24D	108.3 (17)	C24C—C25C—H25C	108.9
C27D—C25D—C24D	110.6 (15)	C25C—C26C—H26J	110.0
C26D—C25D—H25D	109.3	C25C—C26C—H26K	109.2
C27D—C25D—H25D	109.3	H26J—C26C—H26K	109.6
C24D—C25D—H25D	109.3	C25C—C26C—H26L	109.1
C25D—C26D—H26D	109.5	H26J—C26C—H26L	109.6
C25D—C26D—H26E	109.5	H26K—C26C—H26L	109.4
H26D—C26D—H26E	109.5	C25C—C27C—H27J	109.1
C25D—C26D—H26F	109.5	C25C—C27C—H27K	110.6
H26D—C26D—H26F	109.5	H27J—C27C—H27K	109.5
H26E—C26D—H26F	109.5	C25C—C27C—H27L	108.7
C25D—C27D—H27D	109.5	H27J—C27C—H27L	109.5
C25D—C27D—H27E	109.5	H27K—C27C—H27L	109.4
H27D—C27D—H27E	109.5	C4B—C28B—H284	109.6
C25D—C27D—H27F	109.5	C4B—C28B—H285	109.2
H27D—C27D—H27F	109.5	H284—C28B—H285	109.4
H27E—C27D—H27F	109.5	C4B—C28B—H286	109.5
C4A—C28A—H281	109.8	H284—C28B—H286	109.5
C4A—C28A—H282	109.1	H285—C28B—H286	109.6
H281—C28A—H282	109.5	C4B—C29B—H294	109.5
C4A—C28A—H283	109.4	C4B—C29B—H295	109.3
H281—C28A—H283	109.6	H294—C29B—H295	109.3
H282—C28A—H283	109.4	C4B—C29B—H296	109.7
C4A—C29A—H291	109.3	H294—C29B—H296	109.5
C4A—C29A—H292	109.5	H295—C29B—H296	109.5
H291—C29A—H292	109.4	C14B—C30B—H30D	109.8
C4A—C29A—H293	109.6	C14B—C30B—H30E	109.3
H291—C29A—H293	109.5	H30D—C30B—H30E	109.3
H292—C29A—H293	109.5	C14B—C30B—H30F	109.5
C14A—C30A—H30A	109.4	H30D—C30B—H30F	109.4
C14A—C30A—H30B	109.3	H30E—C30B—H30F	109.5
C10A—C1A—C2A—C3A	−42.5 (5)	C23D—C24D—C25D—C27D	−161.2 (18)
C1A—C2A—C3A—O31A	−176.9 (3)	C10B—C1B—C2B—C3B	−45.6 (5)
C1A—C2A—C3A—C4A	62.4 (4)	C1B—C2B—C3B—O31B	−174.0 (3)
C2A—C3A—O31A—C32A	118.9 (4)	C1B—C2B—C3B—C4B	65.9 (4)
C4A—C3A—O31A—C32A	−118.1 (4)	C2B—C3B—O31B—C32B	129.6 (4)
C3A—O31A—C32A—O33A	0.7 (6)	C4B—C3B—O31B—C32B	−108.0 (4)
C3A—O31A—C32A—C34A	−178.6 (3)	C3B—O31B—C32B—O33B	−2.0 (6)
O31A—C3A—C4A—C28A	−49.3 (4)	C3B—O31B—C32B—C34B	177.6 (3)
C2A—C3A—C4A—C28A	71.0 (4)	O31B—C3B—C4B—C29B	68.4 (4)
O31A—C3A—C4A—C29A	69.2 (4)	C2B—C3B—C4B—C29B	−171.1 (3)
C2A—C3A—C4A—C29A	−170.5 (3)	O31B—C3B—C4B—C28B	−50.6 (4)
O31A—C3A—C4A—C5A	−170.4 (3)	C2B—C3B—C4B—C28B	69.9 (4)
C2A—C3A—C4A—C5A	−50.0 (4)	O31B—C3B—C4B—C5B	−170.2 (3)
C28A—C4A—C5A—C10A	−102.3 (4)	C2B—C3B—C4B—C5B	−49.8 (4)
C29A—C4A—C5A—C10A	138.4 (4)	C29B—C4B—C5B—C10B	135.3 (4)
C3A—C4A—C5A—C10A	20.2 (5)	C3B—C4B—C5B—C10B	15.7 (5)
C28A—C4A—C5A—C6A	76.3 (4)	C28B—C4B—C5B—C10B	−105.5 (4)
C29A—C4A—C5A—C6A	−43.0 (4)	C29B—C4B—C5B—C6B	−44.0 (4)
C3A—C4A—C5A—C6A	−161.3 (3)	C3B—C4B—C5B—C6B	−163.6 (3)
C10A—C5A—C6A—C7A	9.8 (5)	C28B—C4B—C5B—C6B	75.2 (4)
C4A—C5A—C6A—C7A	−168.8 (3)	C10B—C5B—C6B—C7B	10.6 (6)
C5A—C6A—C7A—O71A	−159.7 (3)	C4B—C5B—C6B—C7B	−170.1 (3)
C5A—C6A—C7A—C8A	−35.7 (5)	C5B—C6B—C7B—O71B	−161.7 (3)
C6A—C7A—O71A—C72A	−150.4 (3)	C5B—C6B—C7B—C8B	−37.2 (5)
C8A—C7A—O71A—C72A	82.4 (4)	C6B—C7B—O71B—C72B	−149.1 (3)
C7A—O71A—C72A—O73A	2.0 (5)	C8B—C7B—O71B—C72B	83.9 (4)
C7A—O71A—C72A—C74A	−177.8 (3)	C7B—O71B—C72B—O73B	0.2 (6)
O71A—C7A—C8A—C14A	45.4 (4)	C7B—O71B—C72B—C74B	179.6 (3)
C6A—C7A—C8A—C14A	−75.2 (4)	O71B—C7B—C8B—C14B	45.8 (4)
O71A—C7A—C8A—C9A	175.7 (3)	C6B—C7B—C8B—C14B	−75.2 (4)
C6A—C7A—C8A—C9A	55.1 (4)	O71B—C7B—C8B—C9B	176.8 (3)
C7A—C8A—C9A—C10A	−50.0 (4)	C6B—C7B—C8B—C9B	55.8 (4)
C14A—C8A—C9A—C10A	82.2 (4)	C7B—C8B—C9B—C19B	67.5 (4)
C7A—C8A—C9A—C19A	65.8 (4)	C14B—C8B—C9B—C19B	−159.5 (3)
C14A—C8A—C9A—C19A	−161.9 (3)	C7B—C8B—C9B—C10B	−48.5 (4)
C7A—C8A—C9A—C11A	−175.3 (3)	C14B—C8B—C9B—C10B	84.6 (4)
C14A—C8A—C9A—C11A	−43.1 (4)	C7B—C8B—C9B—C11B	−174.3 (3)
C6A—C5A—C10A—C1A	178.6 (3)	C14B—C8B—C9B—C11B	−41.2 (4)
C4A—C5A—C10A—C1A	−2.9 (6)	C6B—C5B—C10B—C1B	−179.0 (3)
C6A—C5A—C10A—C9A	−7.8 (6)	C4B—C5B—C10B—C1B	1.8 (6)
C4A—C5A—C10A—C9A	170.7 (3)	C6B—C5B—C10B—C9B	−6.5 (6)
C2A—C1A—C10A—C5A	14.1 (5)	C4B—C5B—C10B—C9B	174.3 (3)
C2A—C1A—C10A—C9A	−159.8 (3)	C2B—C1B—C10B—C5B	13.3 (5)
C19A—C9A—C10A—C5A	−89.2 (4)	C2B—C1B—C10B—C9B	−159.6 (3)
C8A—C9A—C10A—C5A	29.4 (5)	C19B—C9B—C10B—C5B	−91.4 (4)
C11A—C9A—C10A—C5A	155.1 (3)	C11B—C9B—C10B—C5B	152.4 (3)
C19A—C9A—C10A—C1A	84.6 (4)	C8B—C9B—C10B—C5B	26.6 (5)
C8A—C9A—C10A—C1A	−156.7 (3)	C19B—C9B—C10B—C1B	81.5 (4)
C11A—C9A—C10A—C1A	−31.0 (4)	C11B—C9B—C10B—C1B	−34.7 (4)
C10A—C9A—C11A—O111	148.2 (3)	C8B—C9B—C10B—C1B	−160.5 (3)
C19A—C9A—C11A—O111	34.6 (4)	C19B—C9B—C11B—O115	32.3 (4)
C8A—C9A—C11A—O111	−85.2 (3)	C10B—C9B—C11B—O115	147.1 (3)
C10A—C9A—C11A—C12A	−91.6 (4)	C8B—C9B—C11B—O115	−86.6 (3)
C19A—C9A—C11A—C12A	154.8 (3)	C19B—C9B—C11B—C12B	154.2 (3)
C8A—C9A—C11A—C12A	35.0 (4)	C10B—C9B—C11B—C12B	−91.1 (4)
C12A—C11A—O111—C112	116.9 (3)	C8B—C9B—C11B—C12B	35.2 (4)
C9A—C11A—O111—C112	−116.2 (4)	C12B—C11B—O115—C116	119.9 (3)
C11A—O111—C112—O113	3.5 (6)	C9B—C11B—O115—C116	−111.9 (4)
C11A—O111—C112—C114	−178.8 (3)	C11B—O115—C116—O117	5.0 (6)
O111—C11A—C12A—C13A	76.8 (4)	C11B—O115—C116—C118	−176.3 (4)
C9A—C11A—C12A—C13A	−44.7 (4)	O115—C11B—C12B—C13B	76.7 (4)
C11A—C12A—C13A—C18A	−65.9 (4)	C9B—C11B—C12B—C13B	−46.5 (5)
C11A—C12A—C13A—C17A	171.6 (3)	C11B—C12B—C13B—C18B	−63.6 (4)
C11A—C12A—C13A—C14A	57.7 (4)	C11B—C12B—C13B—C17B	174.0 (3)
C7A—C8A—C14A—C15A	−61.8 (5)	C11B—C12B—C13B—C14B	59.6 (4)
C9A—C8A—C14A—C15A	171.7 (3)	C7B—C8B—C14B—C30B	60.4 (4)
C7A—C8A—C14A—C30A	61.5 (4)	C9B—C8B—C14B—C30B	−67.4 (4)
C9A—C8A—C14A—C30A	−65.1 (4)	C7B—C8B—C14B—C15B	−62.2 (5)
C7A—C8A—C14A—C13A	−174.5 (3)	C9B—C8B—C14B—C15B	169.9 (3)
C9A—C8A—C14A—C13A	58.9 (4)	C7B—C8B—C14B—C13B	−174.9 (3)
C12A—C13A—C14A—C15A	172.3 (3)	C9B—C8B—C14B—C13B	57.3 (4)
C18A—C13A—C14A—C15A	−65.4 (4)	C12B—C13B—C14B—C30B	60.1 (4)
C17A—C13A—C14A—C15A	47.9 (3)	C18B—C13B—C14B—C30B	−177.8 (3)
C12A—C13A—C14A—C8A	−64.4 (4)	C17B—C13B—C14B—C30B	−63.9 (4)
C18A—C13A—C14A—C8A	57.9 (4)	C12B—C13B—C14B—C15B	172.3 (3)
C17A—C13A—C14A—C8A	171.3 (3)	C18B—C13B—C14B—C15B	−65.6 (3)
C12A—C13A—C14A—C30A	60.2 (4)	C17B—C13B—C14B—C15B	48.3 (3)
C18A—C13A—C14A—C30A	−177.6 (3)	C12B—C13B—C14B—C8B	−64.9 (4)
C17A—C13A—C14A—C30A	−64.2 (4)	C18B—C13B—C14B—C8B	57.2 (4)
C8A—C14A—C15A—C16A	−155.4 (3)	C17B—C13B—C14B—C8B	171.1 (3)
C30A—C14A—C15A—C16A	78.2 (4)	C30B—C14B—C15B—C16B	78.2 (4)
C13A—C14A—C15A—C16A	−38.1 (4)	C8B—C14B—C15B—C16B	−155.9 (3)
C14A—C15A—C16A—C17A	14.4 (4)	C13B—C14B—C15B—C16B	−38.5 (4)
C15A—C16A—C17A—C21A	144.5 (3)	C14B—C15B—C16B—C17B	15.3 (4)
C15A—C16A—C17A—C13A	15.6 (4)	C12B—C13B—C17B—C21B	80.1 (4)
C12A—C13A—C17A—C16A	−156.2 (3)	C18B—C13B—C17B—C21B	−44.5 (4)
C18A—C13A—C17A—C16A	79.1 (3)	C14B—C13B—C17B—C21B	−162.8 (3)
C14A—C13A—C17A—C16A	−39.0 (3)	C12B—C13B—C17B—C16B	−155.5 (3)
C12A—C13A—C17A—C21A	78.9 (4)	C18B—C13B—C17B—C16B	79.9 (3)
C18A—C13A—C17A—C21A	−45.8 (4)	C14B—C13B—C17B—C16B	−38.4 (4)
C14A—C13A—C17A—C21A	−163.9 (3)	C15B—C16B—C17B—C21B	143.3 (3)
C16A—C17A—C21A—C20A	−180.0 (3)	C15B—C16B—C17B—C13B	14.7 (4)
C13A—C17A—C21A—C20A	−59.9 (4)	C13B—C17B—C21B—C20B	−62.1 (4)
C16A—C17A—C21A—C22A	55.4 (4)	C16B—C17B—C21B—C20B	178.8 (3)
C13A—C17A—C21A—C22A	175.5 (3)	C13B—C17B—C21B—C22B	172.1 (4)
C20A—C21A—C22A—C23A	−60.2 (5)	C16B—C17B—C21B—C22B	53.0 (5)
C17A—C21A—C22A—C23A	66.0 (5)	C20B—C21B—C22B—C23B	−68.7 (5)
C20A—C21A—C22A—C23D	67.0 (12)	C17B—C21B—C22B—C23B	58.5 (6)
C17A—C21A—C22A—C23D	−166.8 (11)	C21B—C22B—C23B—C24C	150.1 (8)
C23D—C22A—C23A—C24A	36.7 (9)	C21B—C22B—C23B—C24B	−173.7 (6)
C21A—C22A—C23A—C24A	177.0 (5)	C24C—C23B—C24B—C25B	−59.1 (10)
C22A—C23A—C24A—C25A	177.0 (5)	C22B—C23B—C24B—C25B	172.0 (8)
C23A—C24A—C25A—C26A	69.6 (7)	C23B—C24B—C25B—C27B	56.6 (14)
C23A—C24A—C25A—C27A	−169.7 (7)	C23B—C24B—C25B—C26B	−67.9 (13)
C23A—C22A—C23D—C24D	−48.1 (17)	C22B—C23B—C24C—C25C	174.1 (9)
C21A—C22A—C23D—C24D	178.4 (12)	C24B—C23B—C24C—C25C	107.2 (15)
C22A—C23D—C24D—C25D	−173.2 (15)	C23B—C24C—C25C—C26C	170.3 (10)
C23D—C24D—C25D—C26D	78 (2)	C23B—C24C—C25C—C27C	−67.3 (15)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C2A—H2A2···O117^i	0.99	2.58	3.512 (6)	156
C21A—H21A···O73A^ii	1.00	2.55	3.298 (5)	132
C29A—H292···O73B	0.96	2.49	3.437 (5)	171
C2B—H2B2···O113^iii	0.99	2.66	3.482 (6)	140
C34B—H34F···O117^iv	0.96	2.40	3.354 (5)	175
C74B—H74F···O33A^v	0.96	2.62	3.577 (6)	172
C21B—H21B···O73B^v	1.00	2.54	3.308 (5)	133
C29B—H295···O73A	0.96	2.53	3.469 (5)	167

Symmetry codes: (i) x−1, y, z; (ii) x−1/2, −y+3/2, −z+2; (iii) x+1, y, z; (iv) −x+2, y−1/2, −z+3/2; (v) x+1/2, −y+5/2, −z+2.

(II) 3β,7α,11β-triacetoxy-5α-cucurbit-1(10)-ene

Crystal data

C36H58O6	F(000) = 1288
Mr = 586.82	Dx = 1.130 Mg m^−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 2975 reflections
a = 9.0958 (9) Å	θ = 4–20°
b = 14.8510 (16) Å	µ = 0.08 mm^−1
c = 25.526 (2) Å	T = 190 K
V = 3448.1 (6) Å^3	Block, colourless
Z = 4	0.35 × 0.3 × 0.1 mm

Data collection

Kuma KM-4 CCD four-circle diffractometer	2124 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.081
Graphite monochromator	θmax = 27.0°, θmin = 3.2°
ω scans	h = −8→11
16585 measured reflections	k = −17→18
4159 independent reflections	l = −32→32

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.078	H-atom parameters constrained
S = 0.99	w = 1/[σ^2(Fo^2) + (0.020P)^2] where P = (Fo^2 + 2Fc^2)/3
4159 reflections	(Δ/σ)max = 0.001
412 parameters	Δρmax = 0.19 e Å^−3
8 restraints	Δρmin = −0.18 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.2225 (4)	0.8639 (3)	0.11343 (14)	0.0425 (10)
H1	0.2058	0.9255	0.1215	0.051*
C2	0.1538 (4)	0.8281 (2)	0.06404 (14)	0.0501 (12)
H2A	0.2098	0.8503	0.0334	0.060*
H2B	0.0519	0.8510	0.0611	0.060*
C3	0.1515 (4)	0.7260 (3)	0.06325 (14)	0.0391 (10)
H3	0.1307	0.7045	0.0269	0.047*
O31	0.0313 (3)	0.69973 (17)	0.09766 (9)	0.0454 (7)
C32	−0.0689 (5)	0.6408 (3)	0.07975 (17)	0.0422 (11)
O33	−0.0626 (3)	0.60277 (17)	0.03824 (11)	0.0607 (9)
C34	−0.1909 (4)	0.6314 (3)	0.11934 (15)	0.0620 (13)
H34A	−0.2626	0.5871	0.1068	0.093*
H34B	−0.2395	0.6897	0.1241	0.093*
H34C	−0.1499	0.6112	0.1528	0.093*
C4	0.2968 (4)	0.6851 (2)	0.08247 (14)	0.0351 (10)
C5	0.3335 (4)	0.7179 (2)	0.13862 (12)	0.0309 (9)
H5	0.4420	0.7097	0.1429	0.037*
C6	0.2619 (4)	0.6643 (2)	0.18339 (12)	0.0318 (9)
H6A	0.1643	0.6422	0.1720	0.038*
H6B	0.3236	0.6113	0.1918	0.038*
C7	0.2440 (4)	0.7221 (2)	0.23197 (13)	0.0320 (9)
H7	0.1513	0.7573	0.2272	0.038*
O71	0.2218 (3)	0.66492 (14)	0.27813 (8)	0.0344 (6)
C72	0.0861 (5)	0.6280 (2)	0.28386 (15)	0.0348 (10)
O73	−0.0149 (3)	0.63993 (16)	0.25451 (10)	0.0458 (7)
C74	0.0808 (4)	0.5713 (2)	0.33248 (13)	0.0458 (11)
H74A	−0.0183	0.5464	0.3368	0.069*
H74B	0.1054	0.6084	0.3630	0.069*
H74C	0.1517	0.5219	0.3294	0.069*
C8	0.3647 (4)	0.7902 (2)	0.24498 (13)	0.0302 (9)
H8	0.3215	0.8276	0.2737	0.036*
C9	0.3772 (4)	0.8586 (2)	0.19617 (13)	0.0320 (9)
C10	0.3049 (4)	0.8169 (2)	0.14692 (13)	0.0308 (9)
C11	0.5404 (4)	0.8729 (2)	0.18193 (13)	0.0332 (9)
H11	0.5766	0.8174	0.1638	0.040*
O111	0.5475 (3)	0.94728 (15)	0.14501 (9)	0.0399 (7)
C112	0.6291 (5)	0.9350 (3)	0.10202 (17)	0.0532 (13)
O113	0.7052 (4)	0.8710 (2)	0.09366 (12)	0.0786 (11)
C114	0.6156 (5)	1.0146 (3)	0.06527 (14)	0.0693 (15)
H11A	0.6750	1.0037	0.0339	0.104*
H11B	0.6506	1.0691	0.0829	0.104*
H11C	0.5124	1.0225	0.0552	0.104*
C12	0.6455 (4)	0.8941 (2)	0.22737 (13)	0.0334 (10)
H12A	0.6421	0.9596	0.2344	0.040*
H12B	0.7470	0.8791	0.2164	0.040*
C13	0.6109 (4)	0.8430 (2)	0.27890 (13)	0.0297 (9)
C14	0.5137 (4)	0.7581 (2)	0.26744 (14)	0.0290 (9)
C15	0.5096 (4)	0.7142 (2)	0.32243 (13)	0.0373 (10)
H15A	0.4864	0.6493	0.3200	0.045*
H15B	0.4354	0.7438	0.3450	0.045*
C16	0.6670 (4)	0.7290 (2)	0.34427 (14)	0.0380 (10)
H16A	0.7226	0.6717	0.3437	0.046*
H16B	0.6622	0.7507	0.3809	0.046*
C17	0.7451 (4)	0.8009 (2)	0.30876 (13)	0.0320 (9)
H17	0.8058	0.7675	0.2825	0.038*
C18	0.5369 (4)	0.9083 (2)	0.31886 (13)	0.0368 (10)
H18A	0.5140	0.8756	0.3512	0.055*
H18B	0.4460	0.9324	0.3037	0.055*
H18C	0.6042	0.9580	0.3268	0.055*
C19	0.3040 (4)	0.9487 (2)	0.21009 (12)	0.0403 (10)
H19A	0.2007	0.9383	0.2191	0.061*
H19B	0.3098	0.9894	0.1800	0.061*
H19C	0.3549	0.9757	0.2400	0.061*
C20	0.9172 (4)	0.9358 (2)	0.30391 (14)	0.0435 (11)
H20A	0.9804	0.9753	0.3248	0.065*
H20B	0.8388	0.9714	0.2877	0.065*
H20C	0.9760	0.9067	0.2765	0.065*
C21	0.8492 (4)	0.8638 (2)	0.33933 (14)	0.0366 (9)
H21	0.7909	0.8948	0.3672	0.044*
C22	0.9721 (4)	0.8094 (2)	0.36591 (14)	0.0402 (10)
H22A	0.9275	0.7571	0.3840	0.048*
H22B	1.0387	0.7857	0.3385	0.048*
C23	1.0632 (4)	0.8630 (3)	0.40554 (15)	0.0547 (12)
H23A	1.1023	0.9176	0.3882	0.066*
H23B	0.9985	0.8827	0.4345	0.066*
C24	1.1907 (4)	0.8093 (3)	0.42810 (16)	0.0548 (12)
H24A	1.2406	0.7782	0.3991	0.066*	0.631 (13)
H24B	1.1501	0.7619	0.4518	0.066*	0.631 (13)
H24C	1.2732	0.8134	0.4035	0.066*	0.369 (13)
H24D	1.1606	0.7450	0.4301	0.066*	0.369 (13)
C25	1.3078 (11)	0.8649 (8)	0.4593 (4)	0.056 (3)	0.631 (13)
H25	1.3431	0.9139	0.4355	0.067*	0.631 (13)
C26	1.4422 (12)	0.8086 (10)	0.4745 (5)	0.106 (5)	0.631 (13)
H26A	1.4137	0.7637	0.5008	0.138*	0.631 (13)
H26B	1.5182	0.8481	0.4891	0.138*	0.631 (13)
H26C	1.4808	0.7779	0.4434	0.138*	0.631 (13)
C27	1.2440 (13)	0.9094 (9)	0.5067 (4)	0.093 (5)	0.631 (13)
H27A	1.3172	0.9499	0.5221	0.121*	0.631 (13)
H27B	1.2163	0.8634	0.5324	0.121*	0.631 (13)
H27C	1.1568	0.9440	0.4966	0.121*	0.631 (13)
C25A	1.247 (2)	0.8357 (10)	0.4824 (8)	0.073 (7)	0.369 (13)
H25A	1.1668	0.8398	0.5089	0.087*	0.369 (13)
C26A	1.367 (2)	0.7680 (13)	0.4981 (9)	0.097 (8)	0.369 (13)
H26D	1.4098	0.7860	0.5317	0.126*	0.369 (13)
H26E	1.4437	0.7668	0.4712	0.126*	0.369 (13)
H26F	1.3232	0.7079	0.5015	0.126*	0.369 (13)
C27A	1.319 (2)	0.9269 (15)	0.4714 (8)	0.093 (7)	0.369 (13)
H27D	1.2420	0.9718	0.4647	0.120*	0.369 (13)
H27E	1.3828	0.9220	0.4407	0.120*	0.369 (13)
H27F	1.3770	0.9453	0.5019	0.120*	0.369 (13)
C28	0.4188 (4)	0.7167 (2)	0.04478 (13)	0.0496 (11)
H28A	0.3963	0.6962	0.0092	0.074*
H28B	0.5133	0.6915	0.0559	0.074*
H28C	0.4243	0.7826	0.0453	0.074*
C29	0.2905 (4)	0.5818 (2)	0.07981 (13)	0.0419 (10)
H29A	0.2656	0.5631	0.0441	0.063*
H29B	0.2154	0.5596	0.1041	0.063*
H29C	0.3864	0.5568	0.0895	0.063*
C30	0.5982 (4)	0.6887 (2)	0.23299 (13)	0.0352 (10)
H30A	0.5276	0.6520	0.2133	0.053*
H30B	0.6577	0.6496	0.2555	0.053*
H30C	0.6625	0.7207	0.2085	0.053*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.049 (3)	0.028 (2)	0.050 (3)	0.003 (2)	−0.007 (2)	−0.002 (2)
C2	0.059 (3)	0.042 (3)	0.049 (3)	0.006 (2)	−0.013 (2)	0.003 (2)
C3	0.043 (3)	0.047 (3)	0.027 (2)	−0.004 (2)	−0.007 (2)	0.004 (2)
O31	0.0408 (17)	0.0513 (19)	0.0442 (18)	0.0005 (15)	−0.0011 (15)	−0.0080 (14)
C32	0.044 (3)	0.035 (3)	0.048 (3)	0.006 (2)	−0.004 (3)	0.007 (2)
O33	0.078 (2)	0.0544 (19)	0.0496 (19)	−0.0178 (16)	0.0020 (19)	−0.0109 (16)
C34	0.042 (3)	0.080 (3)	0.064 (3)	0.007 (3)	0.005 (3)	0.001 (3)
C4	0.041 (3)	0.030 (2)	0.034 (2)	−0.0005 (19)	0.001 (2)	−0.0029 (18)
C5	0.029 (2)	0.032 (2)	0.032 (2)	−0.0010 (18)	−0.0040 (18)	0.0019 (19)
C6	0.042 (3)	0.026 (2)	0.027 (2)	−0.0004 (18)	−0.0033 (19)	0.0025 (17)
C7	0.033 (2)	0.030 (2)	0.034 (2)	−0.0022 (19)	−0.0008 (19)	0.0074 (19)
O71	0.0354 (16)	0.0316 (15)	0.0363 (16)	−0.0039 (12)	0.0030 (13)	0.0049 (12)
C72	0.036 (3)	0.025 (2)	0.043 (3)	−0.001 (2)	0.008 (2)	−0.007 (2)
O73	0.0327 (16)	0.0521 (18)	0.0526 (18)	0.0013 (14)	−0.0058 (15)	−0.0018 (14)
C74	0.051 (3)	0.046 (3)	0.041 (3)	−0.002 (2)	0.010 (2)	0.004 (2)
C8	0.034 (2)	0.025 (2)	0.031 (2)	0.0010 (18)	0.0054 (19)	−0.0021 (18)
C9	0.037 (2)	0.023 (2)	0.036 (2)	0.0041 (19)	−0.0010 (19)	0.0065 (19)
C10	0.035 (2)	0.023 (2)	0.035 (2)	0.0013 (18)	0.0003 (19)	0.0019 (18)
C11	0.040 (3)	0.025 (2)	0.035 (2)	0.000 (2)	0.002 (2)	0.0062 (18)
O111	0.0489 (18)	0.0341 (15)	0.0366 (16)	−0.0021 (14)	0.0024 (15)	0.0101 (13)
C112	0.060 (4)	0.058 (3)	0.041 (3)	−0.016 (3)	0.001 (3)	0.005 (3)
O113	0.090 (3)	0.076 (2)	0.070 (2)	0.010 (2)	0.041 (2)	0.0128 (19)
C114	0.098 (4)	0.066 (3)	0.044 (3)	−0.017 (3)	−0.002 (3)	0.021 (2)
C12	0.030 (2)	0.031 (2)	0.039 (2)	−0.0002 (18)	0.003 (2)	0.0031 (19)
C13	0.031 (2)	0.031 (2)	0.027 (2)	−0.0010 (17)	−0.0015 (18)	0.0016 (18)
C14	0.031 (2)	0.026 (2)	0.030 (2)	−0.0010 (17)	0.0006 (19)	0.0025 (17)
C15	0.044 (3)	0.030 (2)	0.038 (2)	−0.0061 (19)	0.001 (2)	0.0033 (18)
C16	0.045 (3)	0.030 (2)	0.038 (2)	−0.0012 (19)	−0.009 (2)	0.0042 (19)
C17	0.031 (2)	0.031 (2)	0.034 (2)	0.0044 (19)	−0.0025 (19)	0.0002 (18)
C18	0.041 (2)	0.027 (2)	0.043 (3)	0.0010 (18)	−0.005 (2)	−0.0037 (18)
C19	0.044 (3)	0.032 (2)	0.045 (3)	0.0019 (19)	−0.008 (2)	0.0005 (18)
C20	0.039 (3)	0.043 (3)	0.049 (3)	−0.002 (2)	−0.006 (2)	0.003 (2)
C21	0.033 (2)	0.034 (2)	0.042 (2)	−0.0027 (19)	−0.001 (2)	0.000 (2)
C22	0.037 (2)	0.040 (2)	0.044 (2)	0.001 (2)	−0.006 (2)	0.0021 (19)
C23	0.055 (3)	0.053 (3)	0.056 (3)	0.010 (2)	−0.020 (2)	−0.005 (2)
C24	0.045 (3)	0.070 (3)	0.049 (3)	0.020 (2)	−0.006 (2)	−0.005 (2)
C25	0.048 (7)	0.059 (8)	0.059 (7)	−0.003 (6)	−0.021 (5)	0.002 (6)
C26	0.053 (7)	0.166 (14)	0.099 (10)	0.030 (8)	−0.021 (6)	−0.012 (8)
C27	0.093 (9)	0.103 (10)	0.083 (8)	0.032 (7)	−0.033 (7)	−0.048 (7)
C25A	0.046 (12)	0.082 (14)	0.091 (17)	0.002 (10)	−0.013 (10)	0.011 (12)
C26A	0.113 (19)	0.082 (14)	0.094 (16)	0.039 (13)	−0.078 (15)	−0.012 (11)
C27A	0.088 (16)	0.125 (19)	0.065 (15)	−0.008 (14)	−0.047 (12)	−0.020 (14)
C28	0.052 (3)	0.064 (3)	0.033 (2)	−0.001 (2)	0.003 (2)	−0.002 (2)
C29	0.053 (3)	0.041 (3)	0.032 (2)	0.003 (2)	−0.004 (2)	−0.0051 (18)
C30	0.043 (2)	0.023 (2)	0.040 (2)	0.0026 (18)	−0.004 (2)	−0.0046 (18)

Geometric parameters (Å, º)

C1—C10	1.333 (4)	C15—H15B	0.9900
C1—C2	1.504 (5)	C16—C17	1.570 (4)
C1—H1	0.9500	C16—H16A	0.9900
C2—C3	1.516 (4)	C16—H16B	0.9900
C2—H2A	0.9900	C17—C21	1.542 (4)
C2—H2B	0.9900	C17—H17	1.0000
C3—O31	1.456 (4)	C18—H18A	0.9800
C3—C4	1.535 (4)	C18—H18B	0.9800
C3—H3	1.0000	C18—H18C	0.9800
O31—C32	1.344 (4)	C19—H19A	0.9800
C32—O33	1.202 (4)	C19—H19B	0.9800
C32—C34	1.507 (5)	C19—H19C	0.9800
C34—H34A	0.9800	C20—C21	1.531 (4)
C34—H34B	0.9800	C20—H20A	0.9800
C34—H34C	0.9800	C20—H20B	0.9800
C4—C29	1.536 (4)	C20—H20C	0.9800
C4—C28	1.542 (5)	C21—C22	1.537 (4)
C4—C5	1.550 (4)	C21—H21	1.0000
C5—C10	1.508 (4)	C22—C23	1.531 (4)
C5—C6	1.538 (4)	C22—H22A	0.9900
C5—H5	1.0000	C22—H22B	0.9900
C6—C7	1.517 (4)	C23—C24	1.521 (5)
C6—H6A	0.9900	C23—H23A	0.9900
C6—H6B	0.9900	C23—H23B	0.9900
C7—O71	1.466 (3)	C24—C25A	1.529 (16)
C7—C8	1.530 (4)	C24—C25	1.565 (10)
C7—H7	1.0000	C24—H24A	0.9830
O71—C72	1.359 (4)	C24—H24B	0.9987
C72—O73	1.198 (4)	C24—H24C	0.9806
C72—C74	1.501 (4)	C24—H24D	0.9946
C74—H74A	0.9800	C25—C27	1.497 (12)
C74—H74B	0.9800	C25—C26	1.532 (11)
C74—H74C	0.9800	C25—H25	1.0000
C8—C14	1.547 (4)	C26—H26A	0.9800
C8—C9	1.611 (4)	C26—H26B	0.9800
C8—H8	1.0000	C26—H26C	0.9800
C9—C19	1.535 (4)	C27—H27A	0.9800
C9—C11	1.543 (5)	C27—H27B	0.9800
C9—C10	1.548 (5)	C27—H27C	0.9800
C11—O111	1.454 (4)	C25A—C27A	1.526 (18)
C11—C12	1.536 (4)	C25A—C26A	1.534 (16)
C11—H11	1.0000	C25A—H25A	1.0000
O111—C112	1.337 (5)	C26A—H26D	0.9800
C112—O113	1.195 (5)	C26A—H26E	0.9800
C112—C114	1.514 (5)	C26A—H26F	0.9800
C114—H11A	0.9800	C27A—H27D	0.9800
C114—H11B	0.9800	C27A—H27E	0.9800
C114—H11C	0.9800	C27A—H27F	0.9800
C12—C13	1.551 (4)	C28—H28A	0.9800
C12—H12A	0.9900	C28—H28B	0.9800
C12—H12B	0.9900	C28—H28C	0.9800
C13—C18	1.560 (4)	C29—H29A	0.9800
C13—C14	1.568 (4)	C29—H29B	0.9800
C13—C17	1.569 (4)	C29—H29C	0.9800
C14—C15	1.548 (4)	C30—H30A	0.9800
C14—C30	1.558 (4)	C30—H30B	0.9800
C15—C16	1.552 (4)	C30—H30C	0.9800
C15—H15A	0.9900
C10—C1—C2	125.9 (4)	C14—C15—C16	104.1 (3)
C10—C1—H1	117.1	C14—C15—H15A	110.9
C2—C1—H1	117.1	C16—C15—H15A	110.9
C1—C2—C3	111.7 (3)	C14—C15—H15B	110.9
C1—C2—H2A	109.3	C16—C15—H15B	110.9
C3—C2—H2A	109.3	H15A—C15—H15B	109.0
C1—C2—H2B	109.3	C15—C16—C17	107.8 (3)
C3—C2—H2B	109.3	C15—C16—H16A	110.1
H2A—C2—H2B	107.9	C17—C16—H16A	110.1
O31—C3—C2	105.7 (3)	C15—C16—H16B	110.1
O31—C3—C4	110.3 (3)	C17—C16—H16B	110.1
C2—C3—C4	112.3 (3)	H16A—C16—H16B	108.5
O31—C3—H3	109.5	C21—C17—C13	118.8 (3)
C2—C3—H3	109.5	C21—C17—C16	113.4 (3)
C4—C3—H3	109.5	C13—C17—C16	101.5 (3)
C32—O31—C3	118.6 (3)	C21—C17—H17	107.5
O33—C32—O31	125.0 (4)	C13—C17—H17	107.5
O33—C32—C34	125.6 (4)	C16—C17—H17	107.5
O31—C32—C34	109.4 (4)	C13—C18—H18A	109.5
C32—C34—H34A	109.5	C13—C18—H18B	109.5
C32—C34—H34B	109.5	H18A—C18—H18B	109.5
H34A—C34—H34B	109.5	C13—C18—H18C	109.5
C32—C34—H34C	109.5	H18A—C18—H18C	109.5
H34A—C34—H34C	109.5	H18B—C18—H18C	109.5
H34B—C34—H34C	109.5	C9—C19—H19A	109.5
C3—C4—C29	110.4 (3)	C9—C19—H19B	109.5
C3—C4—C28	107.4 (3)	H19A—C19—H19B	109.5
C29—C4—C28	107.7 (3)	C9—C19—H19C	109.5
C3—C4—C5	110.9 (3)	H19A—C19—H19C	109.5
C29—C4—C5	111.3 (3)	H19B—C19—H19C	109.5
C28—C4—C5	109.0 (3)	C21—C20—H20A	109.5
C10—C5—C6	109.1 (3)	C21—C20—H20B	109.5
C10—C5—C4	113.5 (3)	H20A—C20—H20B	109.5
C6—C5—C4	115.7 (3)	C21—C20—H20C	109.5
C10—C5—H5	105.9	H20A—C20—H20C	109.5
C6—C5—H5	105.9	H20B—C20—H20C	109.5
C4—C5—H5	105.9	C20—C21—C22	109.5 (3)
C7—C6—C5	111.1 (3)	C20—C21—C17	111.9 (3)
C7—C6—H6A	109.4	C22—C21—C17	110.6 (3)
C5—C6—H6A	109.4	C20—C21—H21	108.3
C7—C6—H6B	109.4	C22—C21—H21	108.3
C5—C6—H6B	109.4	C17—C21—H21	108.3
H6A—C6—H6B	108.0	C23—C22—C21	114.3 (3)
O71—C7—C6	110.1 (2)	C23—C22—H22A	108.7
O71—C7—C8	107.9 (3)	C21—C22—H22A	108.7
C6—C7—C8	118.4 (3)	C23—C22—H22B	108.7
O71—C7—H7	106.6	C21—C22—H22B	108.7
C6—C7—H7	106.6	H22A—C22—H22B	107.6
C8—C7—H7	106.6	C24—C23—C22	113.0 (3)
C72—O71—C7	116.4 (3)	C24—C23—H23A	109.0
O73—C72—O71	124.7 (3)	C22—C23—H23A	109.0
O73—C72—C74	125.1 (4)	C24—C23—H23B	109.0
O71—C72—C74	110.2 (3)	C22—C23—H23B	109.0
C72—C74—H74A	109.5	H23A—C23—H23B	107.8
C72—C74—H74B	109.5	C23—C24—C25A	117.7 (7)
H74A—C74—H74B	109.5	C23—C24—C25	115.7 (5)
C72—C74—H74C	109.5	C23—C24—H24A	108.2
H74A—C74—H74C	109.5	C25—C24—H24A	108.4
H74B—C74—H74C	109.5	C23—C24—H24B	108.5
C7—C8—C14	120.3 (3)	C25—C24—H24B	108.4
C7—C8—C9	107.4 (3)	H24A—C24—H24B	107.3
C14—C8—C9	114.8 (3)	C23—C24—H24C	107.9
C7—C8—H8	104.1	C25A—C24—H24C	107.9
C14—C8—H8	104.1	C23—C24—H24D	108.2
C9—C8—H8	104.1	C25A—C24—H24D	107.1
C19—C9—C11	110.6 (3)	H24C—C24—H24D	107.6
C19—C9—C10	110.6 (3)	C27—C25—C26	110.1 (8)
C11—C9—C10	105.8 (3)	C27—C25—C24	112.4 (10)
C19—C9—C8	109.8 (3)	C26—C25—C24	112.6 (9)
C11—C9—C8	109.7 (3)	C27—C25—H25	107.1
C10—C9—C8	110.2 (3)	C26—C25—H25	107.1
C1—C10—C5	121.1 (3)	C24—C25—H25	107.1
C1—C10—C9	123.4 (3)	C27A—C25A—C24	101.9 (16)
C5—C10—C9	115.5 (3)	C27A—C25A—C26A	109.2 (17)
O111—C11—C12	107.8 (3)	C24—C25A—C26A	107.9 (14)
O111—C11—C9	107.4 (3)	C27A—C25A—H25A	112.4
C12—C11—C9	116.7 (3)	C24—C25A—H25A	112.4
O111—C11—H11	108.2	C26A—C25A—H25A	112.4
C12—C11—H11	108.2	C25A—C26A—H26D	109.5
C9—C11—H11	108.2	C25A—C26A—H26E	109.5
C112—O111—C11	117.0 (3)	H26D—C26A—H26E	109.5
O113—C112—O111	125.2 (4)	C25A—C26A—H26F	109.5
O113—C112—C114	123.9 (4)	H26D—C26A—H26F	109.5
O111—C112—C114	111.0 (4)	H26E—C26A—H26F	109.5
C112—C114—H11A	109.5	C25A—C27A—H27D	109.5
C112—C114—H11B	109.5	C25A—C27A—H27E	109.5
H11A—C114—H11B	109.5	H27D—C27A—H27E	109.5
C112—C114—H11C	109.5	C25A—C27A—H27F	109.5
H11A—C114—H11C	109.5	H27D—C27A—H27F	109.5
H11B—C114—H11C	109.5	H27E—C27A—H27F	109.5
C11—C12—C13	114.5 (3)	C4—C28—H28A	109.5
C11—C12—H12A	108.6	C4—C28—H28B	109.5
C13—C12—H12A	108.6	H28A—C28—H28B	109.5
C11—C12—H12B	108.6	C4—C28—H28C	109.5
C13—C12—H12B	108.6	H28A—C28—H28C	109.5
H12A—C12—H12B	107.6	H28B—C28—H28C	109.5
C12—C13—C18	109.7 (3)	C4—C29—H29A	109.5
C12—C13—C14	110.5 (3)	C4—C29—H29B	109.5
C18—C13—C14	112.2 (3)	H29A—C29—H29B	109.5
C12—C13—C17	116.7 (3)	C4—C29—H29C	109.5
C18—C13—C17	105.4 (3)	H29A—C29—H29C	109.5
C14—C13—C17	102.1 (3)	H29B—C29—H29C	109.5
C8—C14—C15	116.4 (3)	C14—C30—H30A	109.5
C8—C14—C30	115.3 (3)	C14—C30—H30B	109.5
C15—C14—C30	104.2 (3)	H30A—C30—H30B	109.5
C8—C14—C13	108.4 (2)	C14—C30—H30C	109.5
C15—C14—C13	100.5 (3)	H30A—C30—H30C	109.5
C30—C14—C13	111.1 (3)	H30B—C30—H30C	109.5
C10—C1—C2—C3	16.0 (6)	C8—C9—C11—C12	−48.1 (4)
C1—C2—C3—O31	77.1 (4)	C12—C11—O111—C112	101.1 (3)
C1—C2—C3—C4	−43.2 (4)	C9—C11—O111—C112	−132.3 (3)
C2—C3—O31—C32	129.3 (3)	C11—O111—C112—O113	−6.3 (6)
C4—C3—O31—C32	−109.0 (3)	C11—O111—C112—C114	175.1 (3)
C3—O31—C32—O33	5.2 (6)	O111—C11—C12—C13	158.1 (3)
C3—O31—C32—C34	−173.8 (3)	C9—C11—C12—C13	37.2 (4)
O31—C3—C4—C29	63.6 (4)	C11—C12—C13—C18	−104.4 (3)
C2—C3—C4—C29	−178.7 (3)	C11—C12—C13—C14	19.9 (4)
O31—C3—C4—C28	−179.2 (3)	C11—C12—C13—C17	135.8 (3)
C2—C3—C4—C28	−61.6 (4)	C7—C8—C14—C15	−65.3 (4)
O31—C3—C4—C5	−60.2 (4)	C9—C8—C14—C15	164.0 (3)
C2—C3—C4—C5	57.5 (4)	C7—C8—C14—C30	57.3 (4)
C3—C4—C5—C10	−42.5 (4)	C9—C8—C14—C30	−73.5 (3)
C29—C4—C5—C10	−165.8 (3)	C7—C8—C14—C13	−177.6 (3)
C28—C4—C5—C10	75.6 (4)	C9—C8—C14—C13	51.7 (4)
C3—C4—C5—C6	84.8 (4)	C12—C13—C14—C8	−63.4 (3)
C29—C4—C5—C6	−38.5 (4)	C18—C13—C14—C8	59.4 (3)
C28—C4—C5—C6	−157.2 (3)	C17—C13—C14—C8	171.8 (3)
C10—C5—C6—C7	−24.4 (4)	C12—C13—C14—C15	174.0 (3)
C4—C5—C6—C7	−153.8 (3)	C18—C13—C14—C15	−63.2 (3)
C5—C6—C7—O71	−161.6 (3)	C17—C13—C14—C15	49.3 (3)
C5—C6—C7—C8	−36.9 (4)	C12—C13—C14—C30	64.2 (3)
C6—C7—O71—C72	−76.5 (3)	C18—C13—C14—C30	−173.0 (3)
C8—C7—O71—C72	153.0 (3)	C17—C13—C14—C30	−60.6 (3)
C7—O71—C72—O73	−1.0 (5)	C8—C14—C15—C16	−155.3 (3)
C7—O71—C72—C74	179.7 (3)	C30—C14—C15—C16	76.5 (3)
O71—C7—C8—C14	51.5 (4)	C13—C14—C15—C16	−38.6 (3)
C6—C7—C8—C14	−74.3 (4)	C14—C15—C16—C17	14.2 (3)
O71—C7—C8—C9	−174.6 (2)	C12—C13—C17—C21	74.6 (4)
C6—C7—C8—C9	59.5 (4)	C18—C13—C17—C21	−47.5 (4)
C7—C8—C9—C19	103.8 (3)	C14—C13—C17—C21	−164.9 (3)
C14—C8—C9—C19	−119.5 (3)	C12—C13—C17—C16	−160.3 (3)
C7—C8—C9—C11	−134.5 (3)	C18—C13—C17—C16	77.6 (3)
C14—C8—C9—C11	2.3 (4)	C14—C13—C17—C16	−39.8 (3)
C7—C8—C9—C10	−18.4 (4)	C15—C16—C17—C21	144.6 (3)
C14—C8—C9—C10	118.4 (3)	C15—C16—C17—C13	16.0 (3)
C2—C1—C10—C5	−2.2 (6)	C13—C17—C21—C20	−58.0 (4)
C2—C1—C10—C9	177.8 (3)	C16—C17—C21—C20	−177.1 (3)
C6—C5—C10—C1	−114.8 (4)	C13—C17—C21—C22	179.6 (3)
C4—C5—C10—C1	15.7 (5)	C16—C17—C21—C22	60.5 (4)
C6—C5—C10—C9	65.2 (4)	C20—C21—C22—C23	67.5 (4)
C4—C5—C10—C9	−164.2 (3)	C17—C21—C22—C23	−168.8 (3)
C19—C9—C10—C1	17.8 (5)	C21—C22—C23—C24	−175.8 (3)
C11—C9—C10—C1	−102.1 (4)	C22—C23—C24—C25A	−154.1 (9)
C8—C9—C10—C1	139.4 (3)	C22—C23—C24—C25	167.3 (5)
C19—C9—C10—C5	−162.3 (3)	C23—C24—C25—C27	62.4 (12)
C11—C9—C10—C5	77.9 (3)	C25A—C24—C25—C27	−39.7 (12)
C8—C9—C10—C5	−40.6 (4)	C23—C24—C25—C26	−172.5 (7)
C19—C9—C11—O111	−47.9 (4)	C25A—C24—C25—C26	85.3 (17)
C10—C9—C11—O111	71.9 (3)	C23—C24—C25A—C27A	−69.3 (19)
C8—C9—C11—O111	−169.2 (2)	C25—C24—C25A—C27A	26.5 (13)
C19—C9—C11—C12	73.2 (3)	C23—C24—C25A—C26A	175.8 (12)
C10—C9—C11—C12	−167.0 (3)	C25—C24—C25A—C26A	−88 (2)

(Irt)

Crystal data

C36H58O6	Dx = 1.007 Mg m^−3
Mr = 586.82	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 10862 reflections
a = 14.4800 (12) Å	θ = 2.0–27.9°
b = 19.8818 (13) Å	µ = 0.07 mm^−1
c = 26.882 (2) Å	T = 295 K
V = 7739.0 (10) Å^3	Block, colourless
Z = 8	0.5 × 0.2 × 0.2 mm
F(000) = 2576

Data collection

Kuma KM-4 CCD four-circle diffractometer	3204 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.097
Graphite monochromator	θmax = 25.5°, θmin = 2.1°
/w scan	h = −17→17
71201 measured reflections	k = −24→24
7878 independent reflections	l = −32→30

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.095	H-atom parameters constrained
wR(F^2) = 0.276	w = 1/[σ^2(Fo^2) + (0.150P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.004
7878 reflections	Δρmax = 0.59 e Å^−3
786 parameters	Δρmin = −0.39 e Å^−3
205 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1A	0.1836 (6)	1.0200 (3)	0.8419 (3)	0.072 (2)
H1A1	0.1778	0.9847	0.8171	0.086*
H1A2	0.1249	1.0233	0.8591	0.086*
C2A	0.2015 (8)	1.0852 (4)	0.8155 (3)	0.102 (3)
H2A1	0.1450	1.1015	0.8004	0.122*
H2A2	0.2469	1.0786	0.7895	0.122*
C3A	0.2376 (6)	1.1374 (4)	0.8538 (3)	0.074 (2)
H3A	0.1910	1.1421	0.8800	0.089*
O31A	0.2473 (4)	1.2010 (3)	0.8298 (2)	0.0976 (18)
C32A	0.1890 (9)	1.2520 (5)	0.8435 (4)	0.104 (3)
O33A	0.1376 (6)	1.2503 (3)	0.8754 (3)	0.134 (3)
C34A	0.2132 (10)	1.3141 (4)	0.8136 (4)	0.150 (5)
H34A	0.1788	1.3521	0.8275	0.195*
H34B	0.2800	1.3240	0.8138	0.195*
H34C	0.1926	1.3059	0.7793	0.195*
C4A	0.3259 (6)	1.1175 (4)	0.8777 (3)	0.075 (2)
C5A	0.3215 (5)	1.0426 (3)	0.8951 (3)	0.0654 (19)
C6A	0.3942 (5)	1.0243 (3)	0.9325 (3)	0.076 (2)
H6A	0.3808	1.0469	0.9636	0.091*
H6B	0.4536	1.0402	0.9208	0.091*
C7A	0.4002 (5)	0.9482 (3)	0.9419 (3)	0.0672 (19)
H7A	0.4389	0.9287	0.9158	0.081*
O71A	0.4505 (4)	0.9428 (2)	0.9889 (2)	0.0789 (15)
C72A	0.5071 (6)	0.8891 (5)	0.9948 (4)	0.087 (3)
O73A	0.5194 (4)	0.8491 (3)	0.9620 (3)	0.111 (2)
C74A	0.5501 (6)	0.8890 (5)	1.0457 (4)	0.106 (3)
H74A	0.6164	0.8777	1.0435	0.137*
H74B	0.5432	0.9337	1.0600	0.137*
H74C	0.5184	0.8564	1.0670	0.137*
C8A	0.3100 (4)	0.9102 (3)	0.9427 (2)	0.0533 (17)
H8A	0.3273	0.8625	0.9425	0.064*
C9A	0.2625 (5)	0.9226 (3)	0.8919 (2)	0.0605 (18)
C10A	0.2567 (5)	0.9994 (3)	0.8789 (3)	0.0639 (18)
C11A	0.1647 (6)	0.8895 (3)	0.8902 (3)	0.067 (2)
H11A	0.1287	0.9124	0.8643	0.080*
O111	0.1756 (4)	0.8191 (2)	0.87527 (18)	0.0768 (14)
C112	0.1386 (8)	0.7995 (5)	0.8322 (4)	0.094 (3)
O113	0.0979 (7)	0.8367 (4)	0.8037 (2)	0.131 (3)
C114	0.1537 (8)	0.7246 (4)	0.8241 (3)	0.116 (3)
H11B	0.2199	0.7168	0.8176	0.151*
H11C	0.1346	0.6989	0.8535	0.151*
H11D	0.1170	0.7105	0.7952	0.151*
C12A	0.1079 (5)	0.8893 (3)	0.9375 (2)	0.0590 (18)
H12A	0.0826	0.9339	0.9426	0.071*
H12B	0.0565	0.8585	0.9334	0.071*
C13A	0.1614 (5)	0.8693 (3)	0.9829 (2)	0.0602 (18)
C14A	0.2452 (5)	0.9186 (3)	0.9881 (3)	0.0564 (17)
C15A	0.2828 (5)	0.8966 (4)	1.0384 (3)	0.067 (2)
H15A	0.3203	0.9319	1.0530	0.081*
H15B	0.3204	0.8565	1.0349	0.081*
C16A	0.1980 (6)	0.8823 (4)	1.0709 (3)	0.083 (2)
H16A	0.1887	0.9185	1.0946	0.099*
H16B	0.2062	0.8406	1.0891	0.099*
C17A	0.1136 (5)	0.8769 (3)	1.0351 (3)	0.0670 (19)
H17A	0.0824	0.9206	1.0354	0.080*
C18A	0.1951 (5)	0.7947 (3)	0.9796 (3)	0.0645 (19)
H18A	0.2363	0.7901	0.9507	0.084*
H18B	0.2290	0.7822	1.0100	0.084*
H18C	0.1412	0.7652	0.9755	0.084*
C19A	0.3214 (6)	0.8921 (4)	0.8496 (3)	0.084 (2)
H191	0.3779	0.9189	0.8452	0.110*
H192	0.3386	0.8462	0.8586	0.110*
H193	0.2857	0.8917	0.8185	0.110*
C20A	−0.0378 (6)	0.8151 (4)	1.0182 (3)	0.093 (2)
H20A	−0.0173	0.7938	0.9874	0.122*
H20B	−0.0856	0.7877	1.0343	0.122*
H20C	−0.0634	0.8594	1.0108	0.122*
C21A	0.0427 (5)	0.8239 (4)	1.0522 (3)	0.079 (2)
H21A	0.0749	0.7806	1.0539	0.095*
C22A	0.0075 (4)	0.8397 (3)	1.1044 (2)	0.113 (3)
H22A	−0.0305	0.8000	1.1155	0.135*	0.587 (7)
H22B	0.0641	0.8425	1.1270	0.135*	0.587 (7)
H22C	0.0653	0.8539	1.1234	0.135*	0.413 (7)
H22D	−0.0331	0.8809	1.1023	0.135*	0.413 (7)
C23A	−0.0469 (4)	0.9045 (3)	1.1143 (2)	0.149 (6)	0.587 (7)
H23A	−0.0093	0.9442	1.1051	0.178*	0.587 (7)
H23B	−0.1015	0.9030	1.0917	0.178*	0.587 (7)
C24A	−0.0976 (4)	0.9066 (3)	1.1642 (2)	0.209 (8)	0.587 (7)
H24A	−0.1379	0.8679	1.1725	0.251*	0.587 (7)
H24B	−0.0430	0.9046	1.1868	0.251*	0.587 (7)
C25A	−0.1364 (4)	0.9778 (3)	1.1732 (2)	0.207 (8)	0.587 (7)
H25A	−0.0990	1.0172	1.1611	0.248*	0.587 (7)
C26A	−0.2381 (4)	0.9772 (3)	1.1842 (2)	0.222 (9)	0.587 (7)
H26A	−0.2731	0.9377	1.1943	0.289*	0.587 (7)
H26B	−0.2723	1.0177	1.1943	0.289*	0.587 (7)
H26C	−0.2284	0.9774	1.1484	0.289*	0.587 (7)
C27A	−0.0790 (4)	1.0123 (3)	1.2135 (2)	0.241 (10)	0.587 (7)
H27A	−0.0191	1.0194	1.2306	0.289*	0.587 (7)
H27B	−0.1195	1.0509	1.2198	0.289*	0.587 (7)
H27C	−0.1080	0.9717	1.2256	0.289*	0.587 (7)
C23D	−0.0303 (4)	0.7836 (3)	1.1379 (2)	0.075 (5)	0.413 (7)
H23C	0.0194	0.7511	1.1412	0.090*	0.413 (7)
H23D	−0.0833	0.7605	1.1239	0.090*	0.413 (7)
C24D	−0.0509 (4)	0.8118 (3)	1.1897 (2)	0.093 (5)	0.413 (7)
H24C	0.0033	0.8316	1.2051	0.112*	0.413 (7)
H24D	−0.0974	0.8466	1.1865	0.112*	0.413 (7)
C25D	−0.0853 (4)	0.7557 (3)	1.2247 (2)	0.083 (5)	0.413 (7)
H25D	−0.1312	0.7272	1.2081	0.100*	0.413 (7)
C26D	−0.0051 (4)	0.7104 (3)	1.2395 (2)	0.113 (7)	0.413 (7)
H26D	−0.0235	0.6736	1.2604	0.148*	0.413 (7)
H26E	0.0341	0.7402	1.2580	0.148*	0.413 (7)
H26F	0.0278	0.6935	1.2112	0.148*	0.413 (7)
C27D	−0.1306 (4)	0.7873 (3)	1.2707 (2)	0.090 (6)	0.413 (7)
H27D	−0.1814	0.8153	1.2607	0.117*	0.413 (7)
H27E	−0.0827	0.8147	1.2847	0.117*	0.413 (7)
H27F	−0.1514	0.7554	1.2950	0.117*	0.413 (7)
C28A	0.4064 (7)	1.1253 (5)	0.8418 (4)	0.125 (4)
H281	0.4106	1.1716	0.8301	0.162*
H282	0.4650	1.1126	0.8579	0.162*
H283	0.3948	1.0957	0.8133	0.162*
C29A	0.3418 (6)	1.1643 (4)	0.9223 (3)	0.091 (3)
H291	0.2976	1.1554	0.9494	0.118*
H292	0.4054	1.1578	0.9345	0.118*
H293	0.3343	1.2105	0.9109	0.118*
C30A	0.2113 (5)	0.9936 (3)	0.9940 (3)	0.070 (2)
H30A	0.2648	1.0233	0.9991	0.091*
H30B	0.1776	1.0072	0.9640	0.091*
H30C	0.1697	0.9965	1.0229	0.091*
C1B	0.9027 (6)	0.9791 (3)	0.8376 (3)	0.081 (2)
H1B1	0.9053	1.0136	0.8122	0.097*
H1B2	0.9626	0.9773	0.8537	0.097*
C2B	0.8831 (7)	0.9085 (4)	0.8122 (3)	0.084 (2)
H2B1	0.8336	0.9129	0.7881	0.101*
H2B2	0.9379	0.8925	0.7951	0.101*
C3B	0.8562 (5)	0.8602 (4)	0.8515 (3)	0.070 (2)
H3B	0.9059	0.8571	0.8762	0.084*
O31B	0.8439 (4)	0.7953 (3)	0.8275 (2)	0.0858 (16)
C32B	0.8920 (8)	0.7428 (5)	0.8445 (4)	0.094 (3)
O33B	0.9453 (6)	0.7448 (3)	0.8794 (3)	0.124 (2)
C34B	0.8723 (9)	0.6808 (4)	0.8128 (4)	0.138 (4)
H34D	0.8880	0.6422	0.8336	0.179*
H34E	0.8059	0.6796	0.8046	0.179*
H34F	0.9090	0.6793	0.7820	0.179*
C4B	0.7637 (5)	0.8788 (3)	0.8787 (3)	0.069 (2)
C5B	0.7699 (5)	0.9541 (3)	0.8941 (3)	0.0586 (17)
C6B	0.6987 (5)	0.9722 (3)	0.9319 (3)	0.075 (2)
H6C	0.6395	0.9542	0.9215	0.090*
H6D	0.7153	0.9503	0.9629	0.090*
C7B	0.6890 (5)	1.0474 (3)	0.9425 (3)	0.069 (2)
H7B	0.6482	1.0660	0.9168	0.083*
O71B	0.6413 (3)	1.0542 (2)	0.9897 (2)	0.0741 (14)
C72B	0.5857 (6)	1.1069 (5)	0.9953 (4)	0.081 (2)
O73B	0.5732 (5)	1.1486 (3)	0.9647 (3)	0.114 (2)
C74B	0.5434 (7)	1.1092 (5)	1.0438 (4)	0.116 (3)
H74D	0.4761	1.1164	1.0411	0.151*
H74E	0.5552	1.0654	1.0587	0.151*
H74F	0.5708	1.1441	1.0648	0.151*
C8B	0.7786 (5)	1.0868 (3)	0.9407 (3)	0.0615 (19)
H8B	0.7603	1.1343	0.9398	0.074*
C9B	0.8258 (5)	1.0729 (3)	0.8883 (3)	0.0613 (18)
C10B	0.8294 (5)	0.9981 (3)	0.8758 (2)	0.0575 (17)
C11B	0.9211 (5)	1.1083 (3)	0.8846 (2)	0.0601 (18)
H11E	0.9567	1.0851	0.8588	0.072*
O115	0.9095 (4)	1.1786 (2)	0.86821 (18)	0.0741 (14)
C116	0.9459 (7)	1.1950 (5)	0.8235 (4)	0.093 (3)
O117	0.9816 (6)	1.1574 (4)	0.7956 (3)	0.129 (3)
C118	0.9343 (8)	1.2705 (5)	0.8172 (4)	0.127 (4)
H11F	0.9581	1.2844	0.7846	0.165*
H11G	0.8679	1.2812	0.8195	0.165*
H11H	0.9682	1.2941	0.8436	0.165*
C12B	0.9819 (5)	1.1104 (3)	0.9319 (2)	0.0617 (18)
H12C	1.0080	1.0661	0.9375	0.074*
H12D	1.0327	1.1413	0.9264	0.074*
C13B	0.9285 (4)	1.1326 (3)	0.9775 (2)	0.0552 (17)
C14B	0.8457 (5)	1.0812 (3)	0.9846 (3)	0.0577 (17)
C15B	0.8108 (6)	1.1022 (4)	1.0363 (3)	0.076 (2)
H15C	0.7752	1.0666	1.0518	0.091*
H15D	0.7720	1.1418	1.0333	0.091*
C16B	0.8980 (6)	1.1191 (4)	1.0662 (3)	0.079 (2)
H16C	0.9102	1.0832	1.0897	0.095*
H16D	0.8895	1.1607	1.0845	0.095*
C17B	0.9784 (5)	1.1264 (4)	1.0281 (3)	0.071 (2)
H17B	1.0114	1.0834	1.0278	0.086*
C18B	0.8949 (5)	1.2053 (3)	0.9727 (3)	0.070 (2)
H18D	0.8476	1.2082	0.9464	0.091*
H18E	0.8676	1.2194	1.0045	0.091*
H18F	0.9473	1.2345	0.9644	0.091*
C19B	0.7622 (6)	1.1042 (4)	0.8468 (3)	0.078 (2)
H194	0.7042	1.0787	0.8441	0.101*
H195	0.7480	1.1502	0.8567	0.101*
H196	0.7940	1.1045	0.8145	0.101*
C20B	1.1282 (5)	1.1893 (4)	1.0060 (3)	0.087 (2)
H20D	1.1059	1.2081	0.9745	0.113*
H20E	1.1758	1.2187	1.0202	0.113*
H20F	1.1550	1.1450	0.9999	0.113*
C21B	1.0496 (6)	1.1810 (4)	1.0429 (3)	0.085 (2)
H21B	1.0155	1.2236	1.0431	0.102*
C22B	1.0844 (7)	1.1738 (5)	1.0957 (3)	0.122 (3)
H22E	1.1225	1.2121	1.1043	0.147*
H22F	1.0325	1.1730	1.1185	0.147*
C23B	1.1437 (6)	1.1118 (4)	1.1050 (3)	0.152 (4)
H23E	1.2042	1.1086	1.0858	0.183*	0.354 (14)
H23F	1.1035	1.0719	1.0966	0.183*	0.354 (14)
H23G	1.1701	1.0950	1.0724	0.183*	0.646 (14)
H23H	1.0938	1.0789	1.1153	0.183*	0.646 (14)
C24B	1.1876 (6)	1.1174 (4)	1.1570 (3)	0.153 (8)	0.354 (14)
H24E	1.2496	1.1356	1.1542	0.184*	0.354 (14)
H24F	1.1528	1.1533	1.1728	0.184*	0.354 (14)
C25B	1.2623 (6)	1.0684 (4)	1.1699 (3)	0.169 (9)	0.354 (14)
H25B	1.2772	1.0870	1.2027	0.203*	0.354 (14)
C26B	1.2308 (6)	1.0092 (4)	1.2014 (3)	0.192 (12)	0.354 (14)
H26G	1.2580	0.9650	1.2073	0.249*	0.354 (14)
H26H	1.1842	1.0188	1.2271	0.249*	0.354 (14)
H26I	1.2010	1.0099	1.1685	0.249*	0.354 (14)
C27B	1.3267 (6)	1.0506 (4)	1.1281 (3)	0.140 (10)	0.354 (14)
H27G	1.3140	1.0453	1.0924	0.169*	0.354 (14)
H27H	1.3737	1.0855	1.1328	0.169*	0.354 (14)
H27I	1.3499	1.0083	1.1417	0.169*	0.354 (14)
C24C	1.2055 (6)	1.1094 (4)	1.1510 (3)	0.167 (6)	0.646 (14)
H24G	1.1700	1.1234	1.1798	0.200*	0.646 (14)
H24H	1.2545	1.1418	1.1456	0.200*	0.646 (14)
C25C	1.2431 (6)	1.0383 (4)	1.1636 (3)	0.181 (7)	0.646 (14)
H25C	1.2739	1.0202	1.1341	0.217*	0.646 (14)
C26C	1.3011 (6)	1.0450 (4)	1.2126 (3)	0.201 (8)	0.646 (14)
H26J	1.3141	1.0024	1.2292	0.261*	0.646 (14)
H26K	1.3539	1.0572	1.1913	0.261*	0.646 (14)
H26L	1.2914	1.0799	1.2377	0.261*	0.646 (14)
C27C	1.1598 (6)	0.9930 (4)	1.1796 (3)	0.253 (10)	0.646 (14)
H27J	1.1427	1.0162	1.2104	0.304*	0.646 (14)
H27K	1.1049	0.9887	1.1582	0.304*	0.646 (14)
H27L	1.1838	0.9485	1.1877	0.304*	0.646 (14)
C28B	0.6811 (6)	0.8702 (4)	0.8432 (3)	0.097 (3)
H284	0.6245	0.8786	0.8626	0.126*
H285	0.6840	0.9015	0.8151	0.126*
H286	0.6800	0.8243	0.8304	0.126*
C29B	0.7538 (7)	0.8330 (4)	0.9241 (3)	0.090 (2)
H294	0.8055	0.8408	0.9472	0.117*
H295	0.6947	0.8412	0.9413	0.117*
H296	0.7557	0.7867	0.9123	0.117*
C30B	0.8816 (5)	1.0096 (3)	0.9921 (3)	0.0646 (19)
H30D	0.8297	0.9803	1.0014	0.084*
H30E	0.9084	0.9944	0.9605	0.084*
H30F	0.9293	1.0083	1.0182	0.084*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.100 (6)	0.061 (5)	0.055 (4)	−0.001 (4)	0.000 (4)	0.006 (4)
C2A	0.153 (8)	0.069 (6)	0.083 (6)	−0.022 (6)	−0.018 (6)	0.017 (5)
C3A	0.091 (6)	0.062 (5)	0.070 (5)	0.009 (5)	0.009 (5)	0.016 (4)
O31A	0.131 (5)	0.051 (3)	0.110 (4)	0.003 (4)	0.018 (4)	0.022 (3)
C32A	0.157 (10)	0.066 (6)	0.090 (7)	0.023 (7)	0.002 (7)	0.015 (5)
O33A	0.188 (8)	0.092 (5)	0.123 (6)	0.046 (5)	0.045 (6)	0.015 (4)
C34A	0.222 (13)	0.064 (6)	0.164 (10)	−0.009 (8)	−0.012 (10)	0.041 (6)
C4A	0.085 (6)	0.053 (4)	0.088 (6)	−0.010 (4)	0.019 (5)	0.010 (4)
C5A	0.079 (5)	0.047 (4)	0.070 (5)	−0.005 (4)	0.012 (4)	0.000 (4)
C6A	0.065 (5)	0.049 (4)	0.114 (6)	−0.008 (4)	−0.001 (5)	0.010 (4)
C7A	0.070 (5)	0.058 (4)	0.074 (5)	0.013 (4)	0.000 (4)	−0.005 (4)
O71A	0.078 (3)	0.060 (3)	0.099 (4)	0.006 (3)	−0.012 (3)	−0.001 (3)
C72A	0.063 (5)	0.057 (5)	0.141 (9)	−0.002 (5)	0.002 (6)	0.019 (6)
O73A	0.103 (5)	0.078 (4)	0.151 (6)	0.013 (4)	−0.001 (4)	−0.013 (4)
C74A	0.088 (6)	0.110 (7)	0.119 (8)	0.009 (5)	−0.024 (6)	0.028 (6)
C8A	0.060 (4)	0.035 (3)	0.065 (5)	0.002 (3)	0.007 (4)	−0.001 (3)
C9A	0.078 (5)	0.045 (4)	0.059 (5)	0.005 (4)	0.007 (4)	−0.010 (3)
C10A	0.082 (5)	0.051 (4)	0.058 (4)	−0.004 (4)	0.014 (4)	0.002 (3)
C11A	0.095 (6)	0.041 (4)	0.066 (5)	−0.005 (4)	−0.004 (4)	−0.005 (3)
O111	0.108 (4)	0.047 (3)	0.075 (3)	−0.007 (3)	−0.006 (3)	−0.009 (3)
C112	0.137 (8)	0.071 (6)	0.073 (6)	−0.024 (6)	0.008 (6)	−0.029 (5)
O113	0.209 (8)	0.099 (5)	0.086 (5)	0.001 (5)	−0.042 (5)	−0.022 (4)
C114	0.159 (9)	0.086 (7)	0.104 (7)	−0.023 (7)	0.018 (7)	−0.031 (5)
C12A	0.065 (4)	0.050 (4)	0.062 (5)	−0.006 (3)	−0.004 (4)	−0.003 (3)
C13A	0.081 (5)	0.038 (4)	0.061 (4)	0.002 (4)	0.005 (4)	−0.003 (3)
C14A	0.060 (4)	0.045 (4)	0.064 (5)	−0.002 (3)	−0.002 (4)	−0.004 (3)
C15A	0.072 (5)	0.065 (5)	0.065 (5)	0.006 (4)	−0.003 (4)	−0.001 (4)
C16A	0.116 (7)	0.055 (5)	0.077 (5)	0.000 (5)	−0.014 (5)	−0.009 (4)
C17A	0.076 (5)	0.050 (4)	0.075 (5)	0.007 (4)	−0.003 (4)	0.000 (4)
C18A	0.082 (5)	0.041 (4)	0.070 (5)	0.001 (4)	−0.005 (4)	0.003 (3)
C19A	0.104 (6)	0.077 (5)	0.072 (5)	−0.018 (5)	0.007 (5)	−0.009 (4)
C20A	0.086 (5)	0.077 (5)	0.118 (6)	−0.011 (5)	0.018 (5)	0.010 (5)
C21A	0.081 (5)	0.068 (5)	0.090 (5)	0.005 (4)	0.017 (4)	0.023 (4)
C22A	0.102 (6)	0.128 (6)	0.108 (5)	−0.020 (5)	0.021 (5)	0.025 (5)
C23A	0.148 (10)	0.149 (9)	0.149 (9)	0.009 (8)	0.008 (8)	−0.004 (8)
C24A	0.225 (12)	0.217 (11)	0.185 (11)	0.008 (8)	0.044 (9)	−0.011 (9)
C25A	0.238 (10)	0.196 (11)	0.188 (11)	0.011 (9)	0.038 (8)	0.001 (8)
C26A	0.233 (9)	0.203 (13)	0.231 (13)	0.017 (8)	0.001 (9)	0.018 (10)
C27A	0.255 (12)	0.222 (13)	0.247 (13)	−0.002 (10)	−0.003 (9)	−0.011 (9)
C23D	0.090 (9)	0.065 (8)	0.069 (7)	0.000 (7)	0.013 (7)	−0.001 (6)
C24D	0.104 (10)	0.086 (9)	0.090 (7)	0.003 (8)	0.036 (7)	−0.007 (6)
C25D	0.105 (9)	0.077 (8)	0.068 (7)	0.000 (7)	0.009 (7)	−0.005 (6)
C26D	0.108 (10)	0.123 (10)	0.109 (10)	0.020 (8)	0.029 (8)	0.014 (8)
C27D	0.096 (9)	0.105 (10)	0.070 (8)	0.010 (7)	0.011 (7)	0.008 (7)
C28A	0.137 (8)	0.102 (7)	0.136 (8)	0.020 (7)	0.056 (7)	0.035 (6)
C29A	0.087 (6)	0.053 (5)	0.133 (7)	0.003 (4)	−0.029 (6)	−0.007 (5)
C30A	0.082 (5)	0.063 (4)	0.065 (5)	−0.001 (4)	0.001 (4)	−0.019 (4)
C1B	0.109 (6)	0.061 (5)	0.072 (5)	−0.010 (5)	0.000 (5)	−0.012 (4)
C2B	0.104 (6)	0.071 (5)	0.078 (5)	−0.006 (5)	0.002 (5)	−0.018 (4)
C3B	0.077 (5)	0.052 (4)	0.082 (5)	−0.008 (4)	−0.008 (4)	−0.021 (4)
O31B	0.095 (4)	0.064 (3)	0.098 (4)	0.001 (3)	−0.010 (3)	−0.031 (3)
C32B	0.109 (8)	0.067 (6)	0.107 (8)	−0.001 (6)	0.018 (6)	−0.012 (6)
O33B	0.156 (7)	0.087 (5)	0.128 (6)	0.034 (5)	0.001 (5)	−0.006 (5)
C34B	0.172 (10)	0.071 (6)	0.170 (10)	−0.001 (7)	0.035 (9)	−0.043 (7)
C4B	0.076 (5)	0.046 (4)	0.086 (5)	−0.008 (4)	−0.020 (5)	−0.011 (4)
C5B	0.053 (4)	0.058 (4)	0.065 (5)	0.003 (4)	−0.003 (4)	−0.008 (4)
C6B	0.074 (5)	0.058 (5)	0.093 (6)	−0.013 (4)	−0.012 (5)	−0.001 (4)
C7B	0.056 (4)	0.053 (4)	0.098 (6)	−0.008 (4)	−0.001 (4)	0.000 (4)
O71B	0.062 (3)	0.065 (3)	0.095 (4)	0.002 (3)	0.017 (3)	−0.004 (3)
C72B	0.064 (5)	0.062 (5)	0.118 (8)	0.006 (5)	−0.007 (6)	−0.026 (5)
O73B	0.113 (5)	0.085 (4)	0.144 (6)	0.036 (4)	0.009 (5)	0.002 (4)
C74B	0.093 (6)	0.108 (7)	0.148 (9)	0.016 (6)	0.041 (7)	−0.038 (7)
C8B	0.074 (5)	0.037 (4)	0.074 (5)	0.012 (3)	0.012 (4)	0.010 (3)
C9B	0.068 (5)	0.052 (4)	0.065 (5)	0.000 (4)	−0.003 (4)	0.001 (3)
C10B	0.063 (4)	0.055 (4)	0.055 (4)	0.004 (4)	0.000 (4)	0.002 (3)
C11B	0.074 (5)	0.050 (4)	0.056 (4)	0.000 (4)	−0.001 (4)	−0.003 (3)
O115	0.106 (4)	0.052 (3)	0.065 (3)	−0.008 (3)	−0.011 (3)	0.012 (2)
C116	0.108 (7)	0.092 (7)	0.079 (7)	−0.006 (6)	−0.015 (6)	0.043 (6)
O117	0.174 (7)	0.124 (6)	0.090 (5)	0.013 (5)	0.043 (5)	0.014 (4)
C118	0.149 (9)	0.102 (8)	0.130 (8)	−0.021 (7)	0.011 (8)	0.055 (6)
C12B	0.072 (4)	0.043 (4)	0.070 (5)	−0.004 (4)	0.005 (4)	0.007 (3)
C13B	0.059 (4)	0.047 (4)	0.060 (4)	0.001 (3)	0.005 (4)	−0.010 (3)
C14B	0.062 (4)	0.050 (4)	0.061 (5)	0.002 (4)	0.000 (4)	−0.003 (3)
C15B	0.088 (6)	0.071 (5)	0.067 (5)	−0.005 (4)	0.014 (5)	0.002 (4)
C16B	0.092 (6)	0.071 (5)	0.075 (5)	0.008 (5)	0.001 (5)	−0.006 (4)
C17B	0.075 (5)	0.066 (5)	0.073 (5)	0.007 (4)	0.008 (4)	−0.005 (4)
C18B	0.085 (5)	0.051 (4)	0.074 (5)	−0.011 (4)	0.006 (4)	−0.001 (4)
C19B	0.092 (5)	0.077 (5)	0.065 (5)	0.009 (5)	−0.020 (4)	0.012 (4)
C20B	0.075 (5)	0.085 (6)	0.100 (6)	−0.013 (5)	−0.003 (4)	−0.014 (5)
C21B	0.090 (5)	0.069 (5)	0.096 (5)	−0.017 (4)	0.002 (4)	−0.033 (4)
C22B	0.134 (8)	0.139 (8)	0.094 (5)	−0.029 (6)	−0.002 (5)	−0.024 (6)
C23B	0.162 (8)	0.164 (8)	0.131 (7)	0.000 (6)	−0.006 (6)	−0.012 (6)
C24B	0.153 (12)	0.172 (12)	0.136 (10)	0.005 (9)	−0.002 (8)	−0.010 (9)
C25B	0.164 (12)	0.174 (13)	0.170 (12)	0.002 (8)	−0.003 (8)	0.012 (9)
C26B	0.196 (16)	0.195 (13)	0.183 (14)	−0.006 (10)	0.000 (9)	0.027 (10)
C27B	0.144 (12)	0.140 (14)	0.137 (13)	0.010 (9)	−0.028 (9)	−0.004 (9)
C24C	0.163 (10)	0.195 (9)	0.143 (9)	0.020 (8)	−0.011 (7)	−0.012 (8)
C25C	0.194 (10)	0.178 (10)	0.170 (10)	0.000 (8)	−0.026 (8)	−0.005 (8)
C26C	0.223 (11)	0.214 (12)	0.166 (11)	0.013 (9)	−0.031 (8)	0.028 (9)
C27C	0.248 (12)	0.240 (12)	0.272 (14)	−0.033 (9)	−0.002 (9)	0.015 (9)
C28B	0.092 (6)	0.078 (6)	0.119 (7)	−0.013 (5)	−0.021 (6)	−0.031 (5)
C29B	0.126 (7)	0.048 (4)	0.095 (6)	−0.010 (5)	0.006 (5)	0.001 (4)
C30B	0.079 (5)	0.043 (4)	0.072 (5)	−0.002 (3)	−0.010 (4)	0.010 (3)

Geometric parameters (Å, º)

C1A—C2A	1.501 (9)	C30A—H30C	0.9840
C1A—C10A	1.510 (10)	C1B—C10B	1.525 (10)
C1A—H1A1	0.9700	C1B—C2B	1.586 (10)
C1A—H1A2	0.9700	C1B—H1B1	0.9700
C2A—C3A	1.551 (11)	C1B—H1B2	0.9700
C2A—H2A1	0.9700	C2B—C3B	1.480 (10)
C2A—H2A2	0.9700	C2B—H2B1	0.9700
C3A—O31A	1.428 (8)	C2B—H2B2	0.9700
C3A—C4A	1.484 (11)	C3B—O31B	1.453 (8)
C3A—H3A	0.9800	C3B—C4B	1.570 (11)
O31A—C32A	1.370 (12)	C3B—H3B	0.9800
C32A—O33A	1.137 (11)	O31B—C32B	1.336 (11)
C32A—C34A	1.513 (13)	C32B—O33B	1.217 (11)
C34A—H34A	0.9785	C32B—C34B	1.526 (13)
C34A—H34B	0.9872	C34B—H34D	0.9772
C34A—H34C	0.9823	C34B—H34E	0.9875
C4A—C28A	1.523 (11)	C34B—H34F	0.9834
C4A—C29A	1.536 (10)	C4B—C29B	1.531 (10)
C4A—C5A	1.562 (9)	C4B—C28B	1.540 (10)
C5A—C10A	1.344 (10)	C4B—C5B	1.556 (9)
C5A—C6A	1.500 (10)	C5B—C10B	1.322 (9)
C6A—C7A	1.535 (9)	C5B—C6B	1.492 (10)
C6A—H6A	0.9700	C6B—C7B	1.527 (9)
C6A—H6B	0.9700	C6B—H6C	0.9700
C7A—O71A	1.463 (8)	C6B—H6D	0.9700
C7A—C8A	1.510 (9)	C7B—O71B	1.452 (9)
C7A—H7A	0.9800	C7B—C8B	1.517 (9)
O71A—C72A	1.354 (9)	C7B—H7B	0.9800
C72A—O73A	1.200 (11)	O71B—C72B	1.329 (9)
C72A—C74A	1.504 (13)	C72B—O73B	1.182 (10)
C74A—H74A	0.9872	C72B—C74B	1.440 (12)
C74A—H74B	0.9749	C74B—H74D	0.9874
C74A—H74C	0.9794	C74B—H74E	0.9755
C8A—C14A	1.549 (9)	C74B—H74F	0.9786
C8A—C9A	1.547 (9)	C8B—C14B	1.535 (9)
C8A—H8A	0.9800	C8B—C9B	1.589 (10)
C9A—C19A	1.546 (10)	C8B—H8B	0.9800
C9A—C10A	1.567 (9)	C9B—C10B	1.526 (9)
C9A—C11A	1.563 (10)	C9B—C11B	1.552 (10)
C11A—O111	1.464 (7)	C9B—C19B	1.576 (9)
C11A—C12A	1.515 (10)	C11B—O115	1.475 (8)
C11A—H11A	0.9800	C11B—C12B	1.548 (9)
O111—C112	1.335 (10)	C11B—H11E	0.9800
C112—O113	1.216 (11)	O115—C116	1.352 (10)
C112—C114	1.520 (12)	C116—O117	1.179 (11)
C114—H11B	0.9873	C116—C118	1.520 (13)
C114—H11C	0.9801	C118—H11F	0.9822
C114—H11D	0.9830	C118—H11G	0.9871
C12A—C13A	1.499 (9)	C118—H11H	0.9814
C12A—H12A	0.9700	C12B—C13B	1.517 (9)
C12A—H12B	0.9700	C12B—H12C	0.9700
C13A—C18A	1.564 (8)	C12B—H12D	0.9700
C13A—C14A	1.567 (9)	C13B—C18B	1.531 (9)
C13A—C17A	1.573 (9)	C13B—C17B	1.545 (9)
C14A—C15A	1.521 (10)	C13B—C14B	1.586 (9)
C14A—C30A	1.577 (9)	C14B—C30B	1.528 (9)
C15A—C16A	1.534 (10)	C14B—C15B	1.536 (9)
C15A—H15A	0.9700	C15B—C16B	1.533 (11)
C15A—H15B	0.9700	C15B—H15C	0.9700
C16A—C17A	1.559 (10)	C15B—H15D	0.9700
C16A—H16A	0.9700	C16B—C17B	1.558 (10)
C16A—H16B	0.9700	C16B—H16C	0.9699
C17A—C21A	1.542 (10)	C16B—H16D	0.9700
C17A—H17A	0.9800	C17B—C21B	1.549 (10)
C18A—H18A	0.9841	C17B—H17B	0.9800
C18A—H18B	0.9828	C18B—H18D	0.9846
C18A—H18C	0.9826	C18B—H18E	0.9823
C19A—H191	0.9835	C18B—H18F	0.9822
C19A—H192	0.9749	C19B—H194	0.9839
C19A—H193	0.9837	C19B—H195	0.9748
C20A—C21A	1.493 (11)	C19B—H196	0.9834
C20A—H20A	0.9764	C20B—C21B	1.519 (11)
C20A—H20B	0.9812	C20B—H20D	0.9812
C20A—H20C	0.9772	C20B—H20E	0.9818
C21A—C22A	1.525 (9)	C20B—H20F	0.9761
C21A—H21A	0.9800	C21B—C22B	1.514 (11)
C22A—C23D	1.5328	C21B—H21B	0.9800
C22A—C23A	1.5342	C22B—C23B	1.521 (5)
C22A—H22A	1.0073	C22B—H22E	0.9700
C22A—H22B	1.0207	C22B—H22F	0.9700
C22A—H22C	1.0205	C23B—C24C	1.5262
C22A—H22D	1.0106	C23B—C24B	1.5408
C23A—C24A	1.5287	C23B—H23E	1.0199
C23A—H23A	0.9897	C23B—H23F	1.0094
C23A—H23B	0.9968	C23B—H23G	1.0139
C24A—C25A	1.5420	C23B—H23H	1.0131
C24A—H24A	0.9928	C24B—C25B	1.4961
C24A—H24B	0.9985	C24B—H24E	0.9700
C25A—C26A	1.5029	C24B—H24F	0.9700
C25A—C27A	1.5284	C25B—C27B	1.5033
C25A—H25A	1.0051	C25B—C26B	1.5197
C26A—H26A	0.9730	C25B—H25B	0.9800
C26A—H26B	0.9836	C26B—H26G	0.9761
C26A—H26C	0.9717	C26B—H26H	0.9843
C27A—H27A	0.9919	C26B—H26I	0.9830
C27A—H27B	0.9794	C27B—H27G	0.9820
C27A—H27C	0.9659	C27B—H27H	0.9805
C23D—C24D	1.5319	C27B—H27I	0.9763
C23D—H23C	0.9700	C27B—H25C	0.9883
C23D—H23D	0.9700	C24C—C25C	1.5519
C24D—C25D	1.5430	C24C—H24G	0.9700
C24D—H24C	0.9700	C24C—H24H	0.9700
C24D—H24D	0.9700	C25C—C27C	1.5657
C25D—C26D	1.5222	C25C—C26C	1.5671
C25D—C27D	1.5330	C25C—H25C	0.9800
C25D—H25D	0.9800	C26C—H26J	0.9756
C26D—H26D	0.9600	C26C—H26K	0.9849
C26D—H26E	0.9600	C26C—H26L	0.9778
C26D—H26F	0.9600	C27C—H27J	0.9803
C27D—H27D	0.9600	C27C—H27K	0.9855
C27D—H27E	0.9600	C27C—H27L	0.9758
C27D—H27F	0.9600	C28B—H284	0.9857
C28A—H281	0.9745	C28B—H285	0.9786
C28A—H282	0.9858	C28B—H286	0.9744
C28A—H283	0.9790	C29B—H294	0.9854
C29A—H291	0.9841	C29B—H295	0.9862
C29A—H292	0.9869	C29B—H296	0.9743
C29A—H293	0.9744	C30B—H30D	0.9823
C30A—H30A	0.9824	C30B—H30E	0.9822
C30A—H30B	0.9828	C30B—H30F	0.9846
C2A—C1A—C10A	115.1 (7)	H30A—C30A—H30C	109.8
C2A—C1A—H1A1	108.5	H30B—C30A—H30C	109.2
C10A—C1A—H1A1	108.5	C10B—C1B—C2B	112.6 (7)
C2A—C1A—H1A2	108.5	C10B—C1B—H1B1	109.0
C10A—C1A—H1A2	108.5	C2B—C1B—H1B1	109.3
H1A1—C1A—H1A2	107.5	C10B—C1B—H1B2	109.4
C1A—C2A—C3A	108.9 (6)	C2B—C1B—H1B2	108.7
C1A—C2A—H2A1	109.9	H1B1—C1B—H1B2	107.8
C3A—C2A—H2A1	109.9	C3B—C2B—C1B	108.3 (6)
C1A—C2A—H2A2	109.9	C3B—C2B—H2B1	109.9
C3A—C2A—H2A2	109.9	C1B—C2B—H2B1	109.9
H2A1—C2A—H2A2	108.3	C3B—C2B—H2B2	109.9
O31A—C3A—C4A	110.4 (7)	C1B—C2B—H2B2	110.3
O31A—C3A—C2A	109.0 (6)	H2B1—C2B—H2B2	108.5
C4A—C3A—C2A	113.6 (7)	O31B—C3B—C2B	106.9 (6)
O31A—C3A—H3A	107.9	O31B—C3B—C4B	108.1 (6)
C4A—C3A—H3A	107.9	C2B—C3B—C4B	113.7 (7)
C2A—C3A—H3A	107.9	O31B—C3B—H3B	109.6
C32A—O31A—C3A	118.3 (7)	C2B—C3B—H3B	109.4
O33A—C32A—O31A	125.8 (9)	C4B—C3B—H3B	109.0
O33A—C32A—C34A	125.2 (11)	C32B—O31B—C3B	118.6 (7)
O31A—C32A—C34A	108.6 (10)	O33B—C32B—O31B	124.7 (9)
C32A—C34A—H34A	108.1	O33B—C32B—C34B	125.2 (11)
C32A—C34A—H34B	112.8	O31B—C32B—C34B	110.1 (10)
H34A—C34A—H34B	109.9	C32B—C34B—H34D	105.7
C32A—C34A—H34C	107.1	C32B—C34B—H34E	109.0
H34A—C34A—H34C	109.3	H34D—C34B—H34E	109.6
H34B—C34A—H34C	109.5	C32B—C34B—H34F	113.2
C3A—C4A—C28A	110.9 (7)	H34D—C34B—H34F	109.5
C3A—C4A—C29A	107.8 (7)	H34E—C34B—H34F	109.7
C28A—C4A—C29A	108.6 (7)	C29B—C4B—C28B	110.8 (7)
C3A—C4A—C5A	110.4 (6)	C29B—C4B—C5B	111.4 (6)
C28A—C4A—C5A	108.6 (7)	C28B—C4B—C5B	108.5 (6)
C29A—C4A—C5A	110.5 (6)	C29B—C4B—C3B	108.0 (7)
C10A—C5A—C6A	123.4 (6)	C28B—C4B—C3B	110.4 (6)
C10A—C5A—C4A	122.8 (7)	C5B—C4B—C3B	107.6 (6)
C6A—C5A—C4A	113.8 (6)	C10B—C5B—C6B	122.9 (6)
C5A—C6A—C7A	112.9 (6)	C10B—C5B—C4B	125.1 (7)
C5A—C6A—H6A	109.0	C6B—C5B—C4B	112.0 (6)
C7A—C6A—H6A	109.0	C5B—C6B—C7B	115.3 (6)
C5A—C6A—H6B	109.0	C5B—C6B—H6C	109.0
C7A—C6A—H6B	109.0	C7B—C6B—H6C	109.5
H6A—C6A—H6B	107.8	C5B—C6B—H6D	107.7
O71A—C7A—C8A	112.5 (6)	C7B—C6B—H6D	107.7
O71A—C7A—C6A	104.1 (6)	H6C—C6B—H6D	107.5
C8A—C7A—C6A	116.5 (6)	O71B—C7B—C8B	112.7 (6)
O71A—C7A—H7A	107.8	O71B—C7B—C6B	107.3 (6)
C8A—C7A—H7A	107.8	C8B—C7B—C6B	114.9 (6)
C6A—C7A—H7A	107.8	O71B—C7B—H7B	107.1
C72A—O71A—C7A	117.4 (7)	C8B—C7B—H7B	107.3
O73A—C72A—O71A	121.9 (10)	C6B—C7B—H7B	107.1
O73A—C72A—C74A	127.2 (9)	C72B—O71B—C7B	117.5 (7)
O71A—C72A—C74A	110.9 (9)	O73B—C72B—O71B	124.5 (9)
C72A—C74A—H74A	110.4	O73B—C72B—C74B	122.8 (9)
C72A—C74A—H74B	108.3	O71B—C72B—C74B	112.7 (9)
H74A—C74A—H74B	109.4	C72B—C74B—H74D	111.1
C72A—C74A—H74C	109.8	C72B—C74B—H74E	105.5
H74A—C74A—H74C	109.9	H74D—C74B—H74E	109.5
H74B—C74A—H74C	109.0	C72B—C74B—H74F	111.8
C7A—C8A—C14A	118.7 (6)	H74D—C74B—H74F	109.8
C7A—C8A—C9A	107.0 (5)	H74E—C74B—H74F	108.9
C14A—C8A—C9A	114.1 (5)	C7B—C8B—C14B	118.7 (6)
C7A—C8A—H8A	105.3	C7B—C8B—C9B	107.8 (6)
C14A—C8A—H8A	105.3	C14B—C8B—C9B	113.3 (5)
C9A—C8A—H8A	105.3	C7B—C8B—H8B	105.5
C8A—C9A—C19A	109.9 (6)	C14B—C8B—H8B	105.0
C8A—C9A—C10A	112.1 (5)	C9B—C8B—H8B	105.3
C19A—C9A—C10A	104.3 (6)	C10B—C9B—C11B	113.5 (6)
C8A—C9A—C11A	111.3 (6)	C10B—C9B—C19B	104.4 (6)
C19A—C9A—C11A	108.2 (5)	C11B—C9B—C19B	107.1 (5)
C10A—C9A—C11A	110.8 (6)	C10B—C9B—C8B	112.3 (5)
C5A—C10A—C1A	121.9 (6)	C11B—C9B—C8B	111.2 (6)
C5A—C10A—C9A	120.9 (7)	C19B—C9B—C8B	107.9 (5)
C1A—C10A—C9A	116.7 (6)	C5B—C10B—C1B	122.7 (6)
O111—C11A—C12A	106.6 (5)	C5B—C10B—C9B	122.8 (6)
O111—C11A—C9A	108.2 (6)	C1B—C10B—C9B	114.4 (6)
C12A—C11A—C9A	117.9 (6)	O115—C11B—C12B	106.6 (5)
O111—C11A—H11A	107.9	O115—C11B—C9B	110.4 (6)
C12A—C11A—H11A	107.9	C12B—C11B—C9B	117.6 (5)
C9A—C11A—H11A	107.9	O115—C11B—H11E	107.2
C112—O111—C11A	118.3 (6)	C12B—C11B—H11E	107.1
O113—C112—O111	124.2 (8)	C9B—C11B—H11E	107.5
O113—C112—C114	125.1 (9)	C116—O115—C11B	116.6 (7)
O111—C112—C114	110.6 (9)	O117—C116—O115	125.8 (9)
C112—C114—H11B	108.6	O117—C116—C118	127.2 (9)
C112—C114—H11C	110.9	O115—C116—C118	107.0 (10)
H11B—C114—H11C	109.7	C116—C118—H11F	109.8
C112—C114—H11D	108.4	C116—C118—H11G	108.3
H11B—C114—H11D	109.7	H11F—C118—H11G	109.7
H11C—C114—H11D	109.6	C116—C118—H11H	109.8
C13A—C12A—C11A	113.8 (6)	H11F—C118—H11H	109.5
C13A—C12A—H12A	108.8	H11G—C118—H11H	109.8
C11A—C12A—H12A	108.8	C13B—C12B—C11B	112.5 (5)
C13A—C12A—H12B	108.8	C13B—C12B—H12C	109.7
C11A—C12A—H12B	108.8	C11B—C12B—H12C	109.0
H12A—C12A—H12B	107.7	C13B—C12B—H12D	109.0
C12A—C13A—C18A	111.6 (5)	C11B—C12B—H12D	108.8
C12A—C13A—C14A	107.9 (5)	H12C—C12B—H12D	107.7
C18A—C13A—C14A	110.9 (6)	C12B—C13B—C18B	111.6 (5)
C12A—C13A—C17A	118.3 (6)	C12B—C13B—C17B	116.8 (5)
C18A—C13A—C17A	106.2 (5)	C18B—C13B—C17B	107.4 (5)
C14A—C13A—C17A	101.5 (5)	C12B—C13B—C14B	107.2 (5)
C15A—C14A—C8A	116.9 (6)	C18B—C13B—C14B	112.2 (5)
C15A—C14A—C30A	107.1 (5)	C17B—C13B—C14B	101.3 (5)
C8A—C14A—C30A	111.7 (5)	C30B—C14B—C8B	112.6 (5)
C15A—C14A—C13A	100.2 (5)	C30B—C14B—C15B	104.2 (6)
C8A—C14A—C13A	109.3 (5)	C8B—C14B—C15B	117.9 (6)
C30A—C14A—C13A	111.1 (5)	C30B—C14B—C13B	111.1 (5)
C14A—C15A—C16A	105.8 (6)	C8B—C14B—C13B	109.8 (5)
C14A—C15A—H15A	110.6	C15B—C14B—C13B	100.5 (5)
C16A—C15A—H15A	110.6	C16B—C15B—C14B	105.3 (6)
C14A—C15A—H15B	110.6	C16B—C15B—H15C	111.8
C16A—C15A—H15B	110.6	C14B—C15B—H15C	111.4
H15A—C15A—H15B	108.7	C16B—C15B—H15D	110.1
C15A—C16A—C17A	106.8 (6)	C14B—C15B—H15D	109.6
C15A—C16A—H16A	110.4	H15C—C15B—H15D	108.6
C17A—C16A—H16A	110.4	C15B—C16B—C17B	106.9 (6)
C15A—C16A—H16B	110.4	C15B—C16B—H16C	109.4
C17A—C16A—H16B	110.4	C17B—C16B—H16C	111.1
H16A—C16A—H16B	108.6	C15B—C16B—H16D	110.3
C21A—C17A—C16A	112.7 (6)	C17B—C16B—H16D	110.4
C21A—C17A—C13A	119.6 (6)	H16C—C16B—H16D	108.7
C16A—C17A—C13A	102.3 (6)	C13B—C17B—C21B	118.8 (6)
C21A—C17A—H17A	107.2	C13B—C17B—C16B	103.7 (6)
C16A—C17A—H17A	107.2	C21B—C17B—C16B	113.2 (6)
C13A—C17A—H17A	107.2	C13B—C17B—H17B	106.8
C13A—C18A—H18A	108.7	C21B—C17B—H17B	106.8
C13A—C18A—H18B	110.4	C16B—C17B—H17B	106.8
H18A—C18A—H18B	109.2	C13B—C18B—H18D	109.7
C13A—C18A—H18C	108.8	C13B—C18B—H18E	108.8
H18A—C18A—H18C	109.8	H18D—C18B—H18E	109.2
H18B—C18A—H18C	109.9	C13B—C18B—H18F	109.4
C9A—C19A—H191	109.6	H18D—C18B—H18F	109.8
C9A—C19A—H192	109.1	H18E—C18B—H18F	109.9
H191—C19A—H192	108.9	C9B—C19B—H194	110.3
C9A—C19A—H193	109.8	C9B—C19B—H195	107.4
H191—C19A—H193	109.7	H194—C19B—H195	108.9
H192—C19A—H193	109.7	C9B—C19B—H196	110.8
C21A—C20A—H20A	109.5	H194—C19B—H196	109.7
C21A—C20A—H20B	110.2	H195—C19B—H196	109.7
H20A—C20A—H20B	110.3	C21B—C20B—H20D	111.1
C21A—C20A—H20C	108.4	C21B—C20B—H20E	109.6
H20A—C20A—H20C	109.6	H20D—C20B—H20E	109.9
H20B—C20A—H20C	108.8	C21B—C20B—H20F	108.1
C20A—C21A—C22A	109.1 (6)	H20D—C20B—H20F	109.3
C20A—C21A—C17A	114.6 (6)	H20E—C20B—H20F	108.8
C22A—C21A—C17A	110.9 (6)	C22B—C21B—C20B	112.0 (7)
C20A—C21A—H21A	107.3	C22B—C21B—C17B	113.3 (7)
C22A—C21A—H21A	107.3	C20B—C21B—C17B	114.0 (6)
C17A—C21A—H21A	107.3	C22B—C21B—H21B	104.2
C21A—C22A—C23D	120.6 (4)	C20B—C21B—H21B	106.7
C21A—C22A—C23A	120.3 (4)	C17B—C21B—H21B	105.7
C23D—C22A—C23A	109.1	C21B—C22B—C23B	114.7 (7)
C21A—C22A—H22A	107.1	C21B—C22B—H22E	109.7
C23A—C22A—H22A	109.1	C23B—C22B—H22E	106.1
C21A—C22A—H22B	106.8	C21B—C22B—H22F	109.6
C23A—C22A—H22B	105.2	C23B—C22B—H22F	108.8
H22A—C22A—H22B	107.8	H22E—C22B—H22F	107.6
C21A—C22A—H22C	104.0	C22B—C23B—C24C	119.3 (4)
C23D—C22A—H22C	101.6	C22B—C23B—C24B	108.9 (4)
C21A—C22A—H22D	108.0	C22B—C23B—H23F	106.0
H22A—C22A—H22D	109.6	H23E—C23B—H23F	109.4
H22C—C22A—H22D	106.3	C22B—C23B—H23G	109.8
C24A—C23A—C22A	114.9	C23B—C24B—H24E	109.8
C22A—C23A—H23A	110.1	C25B—C24B—H24F	138.9
H22D—C23A—H23A	107.6	C23B—C24B—H24F	103.5
C22A—C23A—H23B	106.1	H24E—C24B—H24F	104.1
H23A—C23A—H23B	107.9	C25B—C24B—H24G	100.3
C23A—C24A—C25A	109.7	H24E—C24B—H24G	110.9
C23A—C24A—H24A	117.4	H24F—C24B—H24H	104.5
C25A—C24A—H24A	117.5	H24G—C24B—H24H	120.0
C25A—C24A—H24B	103.3	C24B—C25B—C27B	115.4
H24A—C24A—H24B	107.3	C24B—C25B—C26B	114.6
C23A—C24A—H24D	111.6	C27B—C25B—C26B	114.9
C26A—C25A—C27A	113.4	H25B—C25B—H26I	117.2
C26A—C25A—C24A	112.3	C24B—C25B—H25C	112.5
C27A—C25A—C24A	109.0	H24E—C25B—H25C	117.9
C25A—C26A—H26A	124.9	H24E—C25B—H26K	112.3
C25A—C26A—H26B	122.8	C25B—C26B—H26H	116.6
H26A—C26A—H26B	108.7	H26G—C26B—H26H	109.5
H26A—C26A—H26C	110.9	H26G—C26B—H26I	109.7
H26B—C26A—H26C	110.0	H26H—C26B—H26I	109.2
H27A—C27A—H27B	109.4	C25B—C26B—H27J	108.3
H25A—C27A—H27C	107.3	H26G—C26B—H27J	117.4
H27A—C27A—H27C	110.1	H26J—C26B—H27L	117.1
H27B—C27A—H27C	109.7	H27G—C27B—H27H	109.5
C24D—C23D—C22A	109.7	H27G—C27B—H27I	109.7
C24D—C23D—H23C	107.8	H27H—C27B—H27I	108.8
C22A—C23D—H23C	105.9	C23B—C24C—C25C	114.4
H22A—C23D—H23C	113.7	C23B—C24C—H24E	121.1
C24D—C23D—H23D	111.8	C25C—C24C—H24E	106.1
C22A—C23D—H23D	113.5	C23B—C24C—H24G	109.1
H23C—C23D—H23D	107.9	C25C—C24C—H24G	105.8
C23D—C24D—C25D	110.7	C23B—C24C—H24H	106.7
C23D—C24D—H24C	112.3	C25C—C24C—H24H	112.3
C25D—C24D—H24C	107.0	H24G—C24C—H24H	108.4
C23D—C24D—H24D	108.4	C24C—C25C—C27C	108.2
C25D—C24D—H24D	110.3	C24C—C25C—C26C	107.2
H24C—C24D—H24D	108.2	C27C—C25C—C26C	103.4
C26D—C25D—C27D	111.0	C24C—C25C—H25C	108.5
C26D—C25D—C24D	110.0	C27C—C25C—H25C	111.1
C27D—C25D—C24D	109.5	C26C—C25C—H25C	118.0
C26D—C25D—H25D	107.1	H25B—C25C—H25C	130.6
C27D—C25D—H25D	108.2	C25C—C26C—H26J	114.5
C24D—C25D—H25D	111.1	H26J—C26C—H26K	109.2
C25D—C26D—H26D	113.1	H26J—C26C—H26L	109.1
C25D—C26D—H26E	102.8	H26K—C26C—H26L	109.8
H26D—C26D—H26E	109.5	H26I—C27C—H27J	109.1
C25D—C26D—H26F	112.3	C25C—C27C—H27K	120.8
H26D—C26D—H26F	109.5	H27J—C27C—H27K	109.2
H26E—C26D—H26F	109.5	C25C—C27C—H27L	108.0
C25D—C27D—H27D	110.0	H26I—C27C—H27L	102.3
C25D—C27D—H27E	103.8	H27J—C27C—H27L	109.2
H27D—C27D—H27E	109.5	H27K—C27C—H27L	109.8
C25D—C27D—H27F	114.4	C4B—C28B—H284	107.4
H27D—C27D—H27F	109.5	C4B—C28B—H285	111.8
H27E—C27D—H27F	109.5	H284—C28B—H285	109.6
C4A—C28A—H281	110.4	C4B—C28B—H286	109.6
C4A—C28A—H282	110.7	H284—C28B—H286	109.4
H281—C28A—H282	109.3	H285—C28B—H286	109.1
C4A—C28A—H283	107.6	C4B—C29B—H294	109.8
H281—C28A—H283	109.1	C4B—C29B—H295	110.9
H282—C28A—H283	109.7	H294—C29B—H295	109.8
C4A—C29A—H291	111.7	C4B—C29B—H296	107.5
C4A—C29A—H292	108.5	H294—C29B—H296	109.4
H291—C29A—H292	109.8	H295—C29B—H296	109.4
C4A—C29A—H293	108.0	C14B—C30B—H30D	109.1
H291—C29A—H293	109.4	C14B—C30B—H30E	107.9
H292—C29A—H293	109.5	H30D—C30B—H30E	109.9
C14A—C30A—H30A	109.6	C14B—C30B—H30F	111.0
C14A—C30A—H30B	109.3	H30D—C30B—H30F	109.8
H30A—C30A—H30B	109.9	H30E—C30B—H30F	109.2
C14A—C30A—H30C	108.9
C10A—C1A—C2A—C3A	−42.7 (10)	C23D—C24D—C25D—C27D	−164.2
C1A—C2A—C3A—O31A	−175.2 (7)	C10B—C1B—C2B—C3B	−44.7 (9)
C1A—C2A—C3A—C4A	61.4 (10)	C1B—C2B—C3B—O31B	−176.8 (7)
C4A—C3A—O31A—C32A	−122.8 (8)	C1B—C2B—C3B—C4B	63.9 (8)
C2A—C3A—O31A—C32A	111.9 (9)	C2B—C3B—O31B—C32B	124.5 (8)
C3A—O31A—C32A—O33A	6.8 (16)	C4B—C3B—O31B—C32B	−112.7 (8)
C3A—O31A—C32A—C34A	179.3 (8)	C3B—O31B—C32B—O33B	0.9 (14)
O31A—C3A—C4A—C28A	−48.7 (9)	C3B—O31B—C32B—C34B	−177.4 (7)
C2A—C3A—C4A—C28A	73.9 (9)	O31B—C3B—C4B—C29B	71.8 (7)
O31A—C3A—C4A—C29A	70.0 (8)	C2B—C3B—C4B—C29B	−169.6 (6)
C2A—C3A—C4A—C29A	−167.3 (6)	O31B—C3B—C4B—C28B	−49.5 (8)
O31A—C3A—C4A—C5A	−169.2 (6)	C2B—C3B—C4B—C28B	69.1 (8)
C2A—C3A—C4A—C5A	−46.5 (9)	O31B—C3B—C4B—C5B	−167.7 (6)
C3A—C4A—C5A—C10A	15.6 (10)	C2B—C3B—C4B—C5B	−49.2 (8)
C28A—C4A—C5A—C10A	−106.2 (9)	C29B—C4B—C5B—C10B	135.3 (8)
C29A—C4A—C5A—C10A	134.8 (7)	C28B—C4B—C5B—C10B	−102.5 (8)
C3A—C4A—C5A—C6A	−162.6 (7)	C3B—C4B—C5B—C10B	17.0 (9)
C28A—C4A—C5A—C6A	75.6 (9)	C29B—C4B—C5B—C6B	−45.8 (8)
C29A—C4A—C5A—C6A	−43.4 (9)	C28B—C4B—C5B—C6B	76.4 (8)
C10A—C5A—C6A—C7A	12.3 (10)	C3B—C4B—C5B—C6B	−164.1 (6)
C4A—C5A—C6A—C7A	−169.5 (6)	C10B—C5B—C6B—C7B	9.0 (10)
C5A—C6A—C7A—O71A	−162.4 (6)	C4B—C5B—C6B—C7B	−169.9 (6)
C5A—C6A—C7A—C8A	−37.9 (9)	C5B—C6B—C7B—O71B	−161.8 (6)
C8A—C7A—O71A—C72A	86.6 (7)	C5B—C6B—C7B—C8B	−35.6 (10)
C6A—C7A—O71A—C72A	−146.4 (6)	C8B—C7B—O71B—C72B	85.5 (7)
C7A—O71A—C72A—O73A	3.6 (11)	C6B—C7B—O71B—C72B	−147.0 (6)
C7A—O71A—C72A—C74A	−177.3 (6)	C7B—O71B—C72B—O73B	−0.6 (12)
O71A—C7A—C8A—C14A	46.8 (7)	C7B—O71B—C72B—C74B	−179.0 (7)
C6A—C7A—C8A—C14A	−73.3 (9)	O71B—C7B—C8B—C14B	47.1 (8)
O71A—C7A—C8A—C9A	177.7 (5)	C6B—C7B—C8B—C14B	−76.3 (9)
C6A—C7A—C8A—C9A	57.6 (8)	O71B—C7B—C8B—C9B	177.7 (5)
C7A—C8A—C9A—C19A	64.3 (7)	C6B—C7B—C8B—C9B	54.3 (8)
C14A—C8A—C9A—C19A	−162.3 (5)	C7B—C8B—C9B—C10B	−48.4 (7)
C7A—C8A—C9A—C10A	−51.3 (7)	C14B—C8B—C9B—C10B	85.1 (7)
C14A—C8A—C9A—C10A	82.1 (7)	C7B—C8B—C9B—C11B	−176.8 (5)
C7A—C8A—C9A—C11A	−175.9 (5)	C14B—C8B—C9B—C11B	−43.3 (7)
C14A—C8A—C9A—C11A	−42.5 (7)	C7B—C8B—C9B—C19B	66.1 (7)
C6A—C5A—C10A—C1A	179.0 (7)	C14B—C8B—C9B—C19B	−160.4 (5)
C4A—C5A—C10A—C1A	0.9 (11)	C6B—C5B—C10B—C1B	179.3 (7)
C6A—C5A—C10A—C9A	−9.9 (10)	C4B—C5B—C10B—C1B	−2.0 (10)
C4A—C5A—C10A—C9A	172.0 (6)	C6B—C5B—C10B—C9B	−5.3 (10)
C2A—C1A—C10A—C5A	14.0 (11)	C4B—C5B—C10B—C9B	173.5 (6)
C2A—C1A—C10A—C9A	−157.4 (7)	C2B—C1B—C10B—C5B	15.3 (10)
C8A—C9A—C10A—C5A	30.5 (9)	C2B—C1B—C10B—C9B	−160.5 (6)
C19A—C9A—C10A—C5A	−88.4 (8)	C11B—C9B—C10B—C5B	153.1 (6)
C11A—C9A—C10A—C5A	155.4 (6)	C19B—C9B—C10B—C5B	−90.7 (7)
C8A—C9A—C10A—C1A	−158.0 (6)	C8B—C9B—C10B—C5B	25.9 (9)
C19A—C9A—C10A—C1A	83.1 (8)	C11B—C9B—C10B—C1B	−31.1 (8)
C11A—C9A—C10A—C1A	−33.0 (8)	C19B—C9B—C10B—C1B	85.1 (7)
C8A—C9A—C11A—O111	−85.2 (6)	C8B—C9B—C10B—C1B	−158.3 (6)
C19A—C9A—C11A—O111	35.6 (7)	C10B—C9B—C11B—O115	147.3 (5)
C10A—C9A—C11A—O111	149.4 (5)	C19B—C9B—C11B—O115	32.6 (7)
C8A—C9A—C11A—C12A	35.7 (8)	C8B—C9B—C11B—O115	−85.0 (6)
C19A—C9A—C11A—C12A	156.5 (6)	C10B—C9B—C11B—C12B	−90.2 (7)
C10A—C9A—C11A—C12A	−89.7 (7)	C19B—C9B—C11B—C12B	155.2 (6)
C12A—C11A—O111—C112	116.4 (7)	C8B—C9B—C11B—C12B	37.6 (7)
C9A—C11A—O111—C112	−115.9 (7)	C12B—C11B—O115—C116	116.0 (7)
C11A—O111—C112—O113	1.6 (13)	C9B—C11B—O115—C116	−115.2 (7)
C11A—O111—C112—C114	−177.7 (7)	C11B—O115—C116—O117	4.1 (13)
O111—C11A—C12A—C13A	76.6 (7)	C11B—O115—C116—C118	−174.2 (7)
C9A—C11A—C12A—C13A	−45.1 (8)	O115—C11B—C12B—C13B	76.8 (6)
C11A—C12A—C13A—C18A	−64.8 (7)	C9B—C11B—C12B—C13B	−47.7 (7)
C11A—C12A—C13A—C14A	57.3 (7)	C11B—C12B—C13B—C18B	−64.7 (7)
C11A—C12A—C13A—C17A	171.6 (5)	C11B—C12B—C13B—C17B	171.3 (5)
C7A—C8A—C14A—C15A	−61.7 (8)	C11B—C12B—C13B—C14B	58.6 (6)
C9A—C8A—C14A—C15A	170.7 (6)	C7B—C8B—C14B—C30B	62.0 (8)
C7A—C8A—C14A—C30A	62.1 (8)	C9B—C8B—C14B—C30B	−66.0 (7)
C9A—C8A—C14A—C30A	−65.5 (7)	C7B—C8B—C14B—C15B	−59.5 (8)
C7A—C8A—C14A—C13A	−174.5 (5)	C9B—C8B—C14B—C15B	172.5 (6)
C9A—C8A—C14A—C13A	57.9 (7)	C7B—C8B—C14B—C13B	−173.7 (6)
C12A—C13A—C14A—C15A	173.2 (5)	C9B—C8B—C14B—C13B	58.3 (7)
C18A—C13A—C14A—C15A	−64.3 (7)	C12B—C13B—C14B—C30B	60.1 (7)
C17A—C13A—C14A—C15A	48.1 (6)	C18B—C13B—C14B—C30B	−177.0 (6)
C12A—C13A—C14A—C8A	−63.5 (6)	C17B—C13B—C14B—C30B	−62.7 (7)
C18A—C13A—C14A—C8A	59.0 (7)	C12B—C13B—C14B—C8B	−65.1 (6)
C17A—C13A—C14A—C8A	171.5 (5)	C18B—C13B—C14B—C8B	57.8 (7)
C12A—C13A—C14A—C30A	60.3 (7)	C17B—C13B—C14B—C8B	172.0 (5)
C18A—C13A—C14A—C30A	−177.2 (5)	C12B—C13B—C14B—C15B	170.0 (5)
C17A—C13A—C14A—C30A	−64.7 (7)	C18B—C13B—C14B—C15B	−67.2 (7)
C8A—C14A—C15A—C16A	−157.1 (5)	C17B—C13B—C14B—C15B	47.1 (6)
C30A—C14A—C15A—C16A	76.7 (7)	C30B—C14B—C15B—C16B	77.1 (7)
C13A—C14A—C15A—C16A	−39.3 (7)	C8B—C14B—C15B—C16B	−157.2 (6)
C14A—C15A—C16A—C17A	15.5 (7)	C13B—C14B—C15B—C16B	−38.0 (7)
C15A—C16A—C17A—C21A	144.4 (6)	C14B—C15B—C16B—C17B	15.0 (8)
C15A—C16A—C17A—C13A	14.8 (7)	C12B—C13B—C17B—C21B	79.4 (8)
C12A—C13A—C17A—C21A	78.4 (8)	C18B—C13B—C17B—C21B	−46.8 (8)
C18A—C13A—C17A—C21A	−47.8 (8)	C14B—C13B—C17B—C21B	−164.6 (6)
C14A—C13A—C17A—C21A	−163.8 (6)	C12B—C13B—C17B—C16B	−154.0 (6)
C12A—C13A—C17A—C16A	−156.3 (6)	C18B—C13B—C17B—C16B	79.8 (7)
C18A—C13A—C17A—C16A	77.4 (6)	C14B—C13B—C17B—C16B	−38.0 (6)
C14A—C13A—C17A—C16A	−38.6 (6)	C15B—C16B—C17B—C13B	15.0 (7)
C16A—C17A—C21A—C20A	−177.9 (6)	C15B—C16B—C17B—C21B	145.1 (7)
C13A—C17A—C21A—C20A	−57.7 (9)	C13B—C17B—C21B—C22B	172.8 (6)
C16A—C17A—C21A—C22A	58.0 (8)	C16B—C17B—C21B—C22B	50.9 (9)
C13A—C17A—C21A—C22A	178.1 (6)	C13B—C17B—C21B—C20B	−57.6 (9)
C20A—C21A—C22A—C23D	77.9 (6)	C16B—C17B—C21B—C20B	−179.6 (7)
C17A—C21A—C22A—C23D	−154.9 (4)	C20B—C21B—C22B—C23B	−62.8 (10)
C20A—C21A—C22A—C23A	−63.7 (7)	C17B—C21B—C22B—C23B	67.8 (10)
C17A—C21A—C22A—C23A	63.5 (6)	C21B—C22B—C23B—C24C	161.9 (5)
C21A—C22A—C23A—C24A	166.1 (5)	C21B—C22B—C23B—C24B	170.2 (6)
C23D—C22A—C23A—C24A	20.5	C22B—C23B—C24B—C25B	−168.8 (5)
C22A—C23A—C24A—C25A	171.2	C24C—C23B—C24B—C25B	−23.3
C23A—C24A—C25A—C26A	126.2	C23B—C24B—C25B—C27B	37.3
C23A—C24A—C25A—C27A	−107.3	C23B—C24B—C25B—C26B	−99.5
C21A—C22A—C23D—C24D	173.9 (4)	C22B—C23B—C24C—C25C	165.4 (6)
C23A—C22A—C23D—C24D	−40.6	C24B—C23B—C24C—C25C	127.5
C22A—C23D—C24D—C25D	−177.7	C23B—C24C—C25C—C27C	−66.8
C23D—C24D—C25D—C26D	73.6	C23B—C24C—C25C—C26C	−177.7

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C2A—H2A1···O117^i	0.97	2.62	3.534 (14)	158
C21A—H21A···O73A^ii	0.98	2.73	3.476 (10)	133
C29A—H292···O73B	0.99	2.57	3.553 (11)	176
C2B—H2B2···O113^iii	0.97	2.58	3.429 (14)	146
C34B—H34F···O117^iv	0.98	2.65	3.630 (13)	171
C74B—H74F···O33A^v	0.98	2.82	3.792 (13)	176
C21B—H21B···O73B^v	0.98	2.68	3.410 (11)	131
C29B—H295···O73A	0.99	2.60	3.558 (12)	163

Symmetry codes: (i) x−1, y, z; (ii) x−1/2, −y+3/2, −z+2; (iii) x+1, y, z; (iv) −x+2, y−1/2, −z+3/2; (v) x+1/2, −y+5/2, −z+2.

(IIrt)

Crystal data

C36H58O6	Dx = 1.104 Mg m^−3
Mr = 586.82	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 5203 reflections
a = 9.0756 (7) Å	θ = 2.3–27.8°
b = 14.9566 (17) Å	µ = 0.07 mm^−1
c = 26.008 (2) Å	T = 295 K
V = 3530.3 (6) Å^3	Block, colourless
Z = 4	0.35 × 0.3 × 0.1 mm
F(000) = 1288

Data collection

Kuma KM-4 CCD four-circle diffractometer	2109 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.047
Graphite monochromator	θmax = 27.0°, θmin = 2.6°
/w scan	h = −11→11
21091 measured reflections	k = −18→19
4264 independent reflections	l = −33→33

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.051	H-atom parameters constrained
wR(F^2) = 0.126	w = 1/[σ^2(Fo^2) + (0.070P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.89	(Δ/σ)max = 0.004
4264 reflections	Δρmax = 0.15 e Å^−3
412 parameters	Δρmin = −0.14 e Å^−3
38 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.2153 (4)	0.8570 (3)	0.11401 (14)	0.0758 (12)
H1	0.2010	0.9173	0.1211	0.091*
C2	0.1428 (5)	0.8198 (3)	0.06656 (14)	0.0859 (13)
H2A	0.0419	0.8410	0.0651	0.103*
H2B	0.1939	0.8424	0.0365	0.103*
C3	0.1427 (4)	0.7194 (3)	0.06496 (13)	0.0683 (11)
H3	0.1220	0.6992	0.0298	0.082*
O31	0.0251 (3)	0.6905 (2)	0.09884 (8)	0.0793 (9)
C32	−0.0805 (5)	0.6383 (3)	0.08100 (15)	0.0754 (12)
O33	−0.0826 (4)	0.6071 (3)	0.03884 (11)	0.1136 (12)
C34	−0.1969 (4)	0.6240 (5)	0.12088 (17)	0.1118 (19)
H34A	−0.2669	0.5808	0.1086	0.168*
H34B	−0.2464	0.6795	0.1276	0.168*
H34C	−0.1523	0.6024	0.1520	0.168*
C4	0.2900 (4)	0.6787 (3)	0.08340 (12)	0.0599 (10)
C5	0.3267 (4)	0.7116 (3)	0.13827 (11)	0.0522 (9)
H5	0.4333	0.7037	0.1423	0.063*
C6	0.2557 (4)	0.6589 (2)	0.18251 (10)	0.0547 (9)
H6A	0.1600	0.6371	0.1716	0.066*
H6B	0.3167	0.6076	0.1906	0.066*
C7	0.2371 (3)	0.7157 (3)	0.23025 (11)	0.0520 (9)
H7	0.1452	0.7491	0.2256	0.062*
O71	0.2155 (2)	0.65928 (17)	0.27506 (7)	0.0565 (6)
C72	0.0815 (4)	0.6229 (3)	0.28236 (13)	0.0585 (10)
O73	−0.0206 (3)	0.6336 (2)	0.25395 (10)	0.0773 (8)
C74	0.0796 (4)	0.5665 (3)	0.32978 (13)	0.0765 (12)
H74A	−0.0170	0.5418	0.3345	0.115*
H74B	0.1047	0.6027	0.3590	0.115*
H74C	0.1499	0.5190	0.3263	0.115*
C8	0.3559 (3)	0.7852 (3)	0.24299 (11)	0.0508 (9)
H8	0.3120	0.8220	0.2702	0.061*
C9	0.3700 (4)	0.8515 (2)	0.19481 (12)	0.0539 (9)
C10	0.2978 (4)	0.8108 (3)	0.14660 (12)	0.0550 (9)
C11	0.5359 (4)	0.8649 (3)	0.18168 (11)	0.0558 (9)
H11	0.5713	0.8107	0.1645	0.067*
O111	0.5435 (3)	0.93894 (18)	0.14465 (8)	0.0669 (7)
C112	0.6279 (6)	0.9259 (4)	0.10266 (16)	0.0886 (15)
O113	0.7043 (5)	0.8628 (4)	0.09583 (14)	0.1324 (15)
C114	0.6108 (7)	1.0049 (4)	0.06690 (16)	0.119 (2)
H11A	0.6680	0.9950	0.0364	0.178*
H11B	0.6448	1.0581	0.0838	0.178*
H11C	0.5089	1.0117	0.0578	0.178*
C12	0.6399 (4)	0.8858 (3)	0.22576 (12)	0.0581 (9)
H12A	0.6386	0.9498	0.2318	0.070*
H12B	0.7392	0.8697	0.2155	0.070*
C13	0.6032 (4)	0.8373 (2)	0.27685 (11)	0.0497 (9)
C14	0.5056 (3)	0.7534 (2)	0.26601 (11)	0.0477 (8)
C15	0.4984 (4)	0.7111 (3)	0.32013 (12)	0.0609 (10)
H15A	0.4755	0.6479	0.3181	0.073*
H15B	0.4245	0.7405	0.3411	0.073*
C16	0.6548 (4)	0.7261 (3)	0.34236 (13)	0.0657 (11)
H16A	0.7091	0.6703	0.3428	0.079*
H16B	0.6486	0.7487	0.3773	0.079*
C17	0.7341 (4)	0.7956 (3)	0.30698 (12)	0.0532 (9)
H17	0.7933	0.7617	0.2822	0.064*
C18	0.5283 (4)	0.9035 (3)	0.31471 (12)	0.0626 (10)
H18A	0.5053	0.8730	0.3462	0.094*
H18B	0.4393	0.9261	0.2996	0.094*
H18C	0.5941	0.9522	0.3217	0.094*
C19	0.2992 (4)	0.9419 (3)	0.20781 (14)	0.0682 (11)
H19A	0.1977	0.9330	0.2168	0.102*
H19B	0.3054	0.9807	0.1785	0.102*
H19C	0.3503	0.9685	0.2363	0.102*
C20	0.9134 (4)	0.9267 (3)	0.30168 (14)	0.0748 (12)
H20A	0.9750	0.9654	0.3218	0.112*
H20B	0.8386	0.9614	0.2849	0.112*
H20C	0.9721	0.8965	0.2763	0.112*
C21	0.8410 (4)	0.8578 (3)	0.33678 (12)	0.0602 (10)
H21	0.7841	0.8899	0.3629	0.072*
C22	0.9606 (4)	0.8035 (3)	0.36413 (13)	0.0708 (11)
H22A	0.9146	0.7532	0.3813	0.085*
H22B	1.0277	0.7797	0.3385	0.085*
C23	1.0486 (5)	0.8559 (4)	0.40319 (15)	0.0909 (14)
H23A	0.9825	0.8775	0.4297	0.109*
H23B	1.0919	0.9076	0.3864	0.109*
C24	1.1706 (5)	0.8012 (4)	0.42815 (16)	0.1028 (17)
H24A	1.2205	0.7702	0.3992	0.123*	0.560 (12)
H24B	1.1300	0.7538	0.4518	0.123*	0.560 (12)
H24C	1.2530	0.8053	0.4035	0.123*	0.440 (12)
H24D	1.1405	0.7369	0.4301	0.123*	0.440 (12)
C25	1.2817 (14)	0.8648 (12)	0.4608 (5)	0.144 (7)	0.560 (12)
H25	1.3051	0.9190	0.4413	0.173*	0.560 (12)
C26	1.4210 (15)	0.8081 (12)	0.4687 (6)	0.182 (6)	0.560 (12)
H26A	1.3935	0.7491	0.4795	0.236*	0.560 (12)
H26B	1.4821	0.8353	0.4944	0.236*	0.560 (12)
H26C	1.4745	0.8045	0.4369	0.236*	0.560 (12)
C27	1.2157 (14)	0.8877 (12)	0.5091 (5)	0.174 (6)	0.560 (12)
H27A	1.2892	0.9127	0.5315	0.226*	0.560 (12)
H27B	1.1748	0.8351	0.5246	0.226*	0.560 (12)
H27C	1.1390	0.9309	0.5036	0.226*	0.560 (12)
C25A	1.2337 (18)	0.8351 (11)	0.4775 (6)	0.113 (7)	0.440 (12)
H25A	1.1546	0.8583	0.4995	0.135*	0.440 (12)
C26A	1.315 (2)	0.7629 (15)	0.5051 (7)	0.180 (9)	0.440 (12)
H26D	1.3525	0.7857	0.5371	0.234*	0.440 (12)
H26E	1.3961	0.7428	0.4842	0.234*	0.440 (12)
H26F	1.2500	0.7138	0.5117	0.234*	0.440 (12)
C27A	1.340 (2)	0.9115 (14)	0.4631 (8)	0.167 (9)	0.440 (12)
H27D	1.2862	0.9664	0.4597	0.217*	0.440 (12)
H27E	1.3878	0.8978	0.4311	0.217*	0.440 (12)
H27F	1.4134	0.9180	0.4895	0.217*	0.440 (12)
C28	0.4096 (4)	0.7108 (3)	0.04603 (13)	0.0851 (14)
H28A	0.3866	0.6906	0.0119	0.128*
H28B	0.5032	0.6870	0.0563	0.128*
H28C	0.4137	0.7749	0.0464	0.128*
C29	0.2834 (4)	0.5772 (3)	0.08092 (13)	0.0737 (12)
H29A	0.2595	0.5588	0.0465	0.111*
H29B	0.2093	0.5558	0.1042	0.111*
H29C	0.3774	0.5528	0.0905	0.111*
C30	0.5873 (4)	0.6822 (3)	0.23346 (12)	0.0596 (10)
H30A	0.5169	0.6478	0.2143	0.089*
H30B	0.6421	0.6433	0.2558	0.089*
H30C	0.6537	0.7114	0.2101	0.089*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.088 (3)	0.064 (3)	0.075 (2)	0.015 (3)	−0.019 (2)	−0.001 (2)
C2	0.103 (3)	0.083 (4)	0.072 (2)	0.009 (3)	−0.026 (2)	0.007 (3)
C3	0.074 (2)	0.079 (3)	0.0518 (19)	0.002 (3)	−0.0054 (19)	−0.001 (2)
O31	0.0639 (15)	0.111 (3)	0.0635 (14)	0.0087 (18)	−0.0042 (13)	−0.0127 (17)
C32	0.074 (3)	0.080 (3)	0.073 (3)	0.006 (3)	−0.015 (2)	0.003 (3)
O33	0.134 (3)	0.132 (3)	0.0748 (18)	−0.043 (2)	−0.0038 (19)	−0.011 (2)
C34	0.060 (2)	0.165 (6)	0.110 (3)	0.010 (3)	0.007 (2)	−0.001 (4)
C4	0.062 (2)	0.064 (3)	0.0543 (19)	0.005 (2)	0.0011 (17)	0.0029 (19)
C5	0.0507 (18)	0.053 (3)	0.0525 (18)	0.0066 (19)	−0.0019 (15)	0.0027 (18)
C6	0.061 (2)	0.052 (2)	0.0517 (17)	−0.0009 (19)	−0.0041 (16)	−0.0009 (18)
C7	0.0483 (18)	0.051 (2)	0.0562 (18)	−0.0018 (19)	−0.0002 (16)	0.0035 (19)
O71	0.0472 (12)	0.0669 (18)	0.0554 (12)	−0.0088 (13)	0.0039 (10)	0.0055 (13)
C72	0.054 (2)	0.056 (3)	0.066 (2)	−0.007 (2)	0.0086 (18)	−0.009 (2)
O73	0.0483 (13)	0.093 (2)	0.0905 (16)	−0.0009 (16)	−0.0019 (13)	0.0012 (17)
C74	0.076 (2)	0.080 (3)	0.073 (2)	−0.010 (3)	0.020 (2)	0.005 (2)
C8	0.0524 (18)	0.051 (2)	0.0489 (17)	0.0109 (19)	0.0051 (15)	−0.0012 (17)
C9	0.060 (2)	0.043 (2)	0.0581 (19)	0.007 (2)	0.0022 (16)	0.0072 (19)
C10	0.0565 (19)	0.054 (3)	0.0546 (18)	0.005 (2)	−0.0051 (17)	0.0055 (19)
C11	0.066 (2)	0.048 (2)	0.0533 (18)	0.000 (2)	0.0045 (16)	0.0108 (18)
O111	0.0787 (16)	0.0613 (18)	0.0608 (14)	−0.0041 (15)	0.0007 (13)	0.0190 (14)
C112	0.100 (4)	0.100 (4)	0.065 (3)	−0.022 (3)	0.007 (3)	0.018 (3)
O113	0.146 (3)	0.133 (4)	0.118 (3)	0.021 (3)	0.068 (2)	0.028 (3)
C114	0.163 (5)	0.120 (5)	0.074 (3)	−0.036 (4)	−0.009 (3)	0.040 (3)
C12	0.0561 (19)	0.058 (3)	0.0603 (19)	−0.001 (2)	0.0027 (17)	0.009 (2)
C13	0.0534 (18)	0.045 (2)	0.0501 (17)	0.0021 (18)	0.0044 (15)	0.0001 (17)
C14	0.0525 (18)	0.042 (2)	0.0485 (17)	0.0001 (17)	0.0040 (15)	0.0034 (16)
C15	0.067 (2)	0.059 (3)	0.0568 (19)	−0.009 (2)	−0.0041 (17)	0.0088 (19)
C16	0.073 (2)	0.065 (3)	0.0587 (19)	−0.002 (2)	−0.0098 (19)	0.009 (2)
C17	0.0555 (19)	0.050 (2)	0.0544 (17)	0.0042 (19)	−0.0018 (16)	−0.0008 (18)
C18	0.065 (2)	0.055 (3)	0.068 (2)	0.006 (2)	−0.0043 (19)	−0.005 (2)
C19	0.074 (2)	0.048 (3)	0.082 (2)	0.011 (2)	−0.012 (2)	0.005 (2)
C20	0.068 (2)	0.073 (3)	0.084 (2)	−0.012 (2)	−0.014 (2)	0.013 (2)
C21	0.059 (2)	0.058 (3)	0.064 (2)	0.001 (2)	−0.0017 (17)	−0.001 (2)
C22	0.068 (2)	0.076 (3)	0.069 (2)	0.002 (2)	−0.0092 (19)	−0.001 (2)
C23	0.087 (3)	0.100 (4)	0.086 (3)	0.005 (3)	−0.028 (2)	−0.009 (3)
C24	0.081 (3)	0.145 (5)	0.082 (3)	0.026 (3)	−0.020 (2)	−0.003 (3)
C25	0.091 (9)	0.22 (2)	0.124 (10)	−0.030 (12)	−0.061 (8)	0.073 (12)
C26	0.155 (9)	0.225 (11)	0.165 (9)	0.007 (8)	−0.024 (7)	−0.025 (8)
C27	0.174 (9)	0.194 (10)	0.152 (8)	0.035 (8)	−0.012 (7)	−0.075 (8)
C25A	0.096 (9)	0.135 (11)	0.107 (10)	0.016 (8)	−0.016 (7)	−0.001 (8)
C26A	0.181 (12)	0.201 (13)	0.158 (10)	0.003 (9)	−0.047 (9)	0.029 (9)
C27A	0.181 (13)	0.164 (12)	0.156 (11)	−0.029 (9)	−0.052 (9)	0.008 (9)
C28	0.085 (3)	0.112 (4)	0.058 (2)	−0.001 (3)	0.0072 (19)	0.005 (3)
C29	0.086 (3)	0.076 (3)	0.059 (2)	0.006 (3)	−0.003 (2)	−0.009 (2)
C30	0.064 (2)	0.054 (3)	0.0604 (18)	0.009 (2)	−0.0033 (17)	0.001 (2)

Geometric parameters (Å, º)

C1—C10	1.326 (5)	C15—H15B	0.9700
C1—C2	1.505 (5)	C16—C17	1.564 (5)
C1—H1	0.9300	C16—H16A	0.9700
C2—C3	1.503 (6)	C16—H16B	0.9700
C2—H2A	0.9700	C17—C21	1.552 (5)
C2—H2B	0.9700	C17—H17	0.9800
C3—O31	1.450 (4)	C18—H18A	0.9600
C3—C4	1.545 (5)	C18—H18B	0.9600
C3—H3	0.9800	C18—H18C	0.9600
O31—C32	1.320 (5)	C19—H19A	0.9600
C32—O33	1.192 (4)	C19—H19B	0.9600
C32—C34	1.496 (5)	C19—H19C	0.9600
C34—H34A	0.9600	C20—C21	1.525 (5)
C34—H34B	0.9600	C20—H20A	0.9600
C34—H34C	0.9600	C20—H20B	0.9600
C4—C29	1.522 (6)	C20—H20C	0.9600
C4—C28	1.534 (5)	C21—C22	1.531 (5)
C4—C5	1.546 (4)	C21—H21	0.9800
C5—C10	1.521 (5)	C22—C23	1.511 (5)
C5—C6	1.537 (4)	C22—H22A	0.9700
C5—H5	0.9800	C22—H22B	0.9700
C6—C7	1.514 (4)	C23—C24	1.522 (6)
C6—H6A	0.9700	C23—H23A	0.9700
C6—H6B	0.9700	C23—H23B	0.9700
C7—O71	1.453 (4)	C24—C25A	1.494 (14)
C7—C8	1.534 (5)	C24—C25	1.626 (14)
C7—H7	0.9800	C24—H24A	0.9946
O71—C72	1.345 (4)	C24—H24B	1.0089
C72—O73	1.196 (4)	C24—H24C	0.9871
C72—C74	1.494 (5)	C24—H24D	1.0010
C74—H74A	0.9600	C25—C27	1.433 (15)
C74—H74B	0.9600	C25—C26	1.536 (15)
C74—H74C	0.9600	C25—H25	0.9800
C8—C14	1.559 (4)	C26—H26A	0.9600
C8—C9	1.603 (4)	C26—H26B	0.9600
C8—H8	0.9800	C26—H26C	0.9600
C9—C19	1.534 (5)	C27—H27A	0.9600
C9—C10	1.540 (5)	C27—H27B	0.9600
C9—C11	1.557 (5)	C27—H27C	0.9600
C11—O111	1.469 (4)	C25A—C26A	1.493 (16)
C11—C12	1.518 (4)	C25A—C27A	1.544 (18)
C11—H11	0.9800	C25A—H25A	0.9800
O111—C112	1.348 (5)	C26A—H26D	0.9600
C112—O113	1.185 (6)	C26A—H26E	0.9600
C112—C114	1.511 (7)	C26A—H26F	0.9600
C114—H11A	0.9600	C27A—H27D	0.9600
C114—H11B	0.9600	C27A—H27E	0.9600
C114—H11C	0.9600	C27A—H27F	0.9600
C12—C13	1.550 (4)	C28—H28A	0.9600
C12—H12A	0.9700	C28—H28B	0.9600
C12—H12B	0.9700	C28—H28C	0.9600
C13—C18	1.552 (5)	C29—H29A	0.9600
C13—C17	1.554 (4)	C29—H29B	0.9600
C13—C14	1.562 (5)	C29—H29C	0.9600
C14—C15	1.544 (4)	C30—H30A	0.9600
C14—C30	1.549 (5)	C30—H30B	0.9600
C15—C16	1.549 (5)	C30—H30C	0.9600
C15—H15A	0.9700
C10—C1—C2	125.4 (4)	C14—C15—C16	104.0 (3)
C10—C1—H1	117.3	C14—C15—H15A	111.0
C2—C1—H1	117.3	C16—C15—H15A	111.0
C3—C2—C1	113.1 (3)	C14—C15—H15B	111.0
C3—C2—H2A	109.0	C16—C15—H15B	111.0
C1—C2—H2A	109.0	H15A—C15—H15B	109.0
C3—C2—H2B	109.0	C15—C16—C17	107.3 (3)
C1—C2—H2B	109.0	C15—C16—H16A	110.2
H2A—C2—H2B	107.8	C17—C16—H16A	110.2
O31—C3—C2	106.3 (3)	C15—C16—H16B	110.2
O31—C3—C4	109.4 (3)	C17—C16—H16B	110.2
C2—C3—C4	112.6 (4)	H16A—C16—H16B	108.5
O31—C3—H3	109.5	C21—C17—C13	119.3 (3)
C2—C3—H3	109.5	C21—C17—C16	113.1 (3)
C4—C3—H3	109.5	C13—C17—C16	102.2 (3)
C32—O31—C3	119.8 (3)	C21—C17—H17	107.2
O33—C32—O31	124.6 (4)	C13—C17—H17	107.2
O33—C32—C34	124.7 (5)	C16—C17—H17	107.2
O31—C32—C34	110.7 (4)	C13—C18—H18A	109.5
C32—C34—H34A	109.5	C13—C18—H18B	109.5
C32—C34—H34B	109.5	H18A—C18—H18B	109.5
H34A—C34—H34B	109.5	C13—C18—H18C	109.5
C32—C34—H34C	109.5	H18A—C18—H18C	109.5
H34A—C34—H34C	109.5	H18B—C18—H18C	109.5
H34B—C34—H34C	109.5	C9—C19—H19A	109.5
C29—C4—C28	108.2 (3)	C9—C19—H19B	109.5
C29—C4—C3	110.2 (3)	H19A—C19—H19B	109.5
C28—C4—C3	107.0 (3)	C9—C19—H19C	109.5
C29—C4—C5	111.4 (3)	H19A—C19—H19C	109.5
C28—C4—C5	109.4 (3)	H19B—C19—H19C	109.5
C3—C4—C5	110.4 (3)	C21—C20—H20A	109.5
C10—C5—C6	108.7 (3)	C21—C20—H20B	109.5
C10—C5—C4	113.9 (3)	H20A—C20—H20B	109.5
C6—C5—C4	116.0 (3)	C21—C20—H20C	109.5
C10—C5—H5	105.8	H20A—C20—H20C	109.5
C6—C5—H5	105.8	H20B—C20—H20C	109.5
C4—C5—H5	105.8	C20—C21—C22	109.3 (3)
C7—C6—C5	111.9 (3)	C20—C21—C17	112.0 (3)
C7—C6—H6A	109.2	C22—C21—C17	110.9 (3)
C5—C6—H6A	109.2	C20—C21—H21	108.1
C7—C6—H6B	109.2	C22—C21—H21	108.1
C5—C6—H6B	109.2	C17—C21—H21	108.1
H6A—C6—H6B	107.9	C23—C22—C21	114.3 (4)
O71—C7—C6	110.3 (3)	C23—C22—H22A	108.7
O71—C7—C8	108.4 (2)	C21—C22—H22A	108.7
C6—C7—C8	118.6 (3)	C23—C22—H22B	108.7
O71—C7—H7	106.3	C21—C22—H22B	108.7
C6—C7—H7	106.3	H22A—C22—H22B	107.6
C8—C7—H7	106.3	C22—C23—C24	113.1 (4)
C72—O71—C7	118.1 (2)	C22—C23—H23A	109.0
O73—C72—O71	124.0 (3)	C24—C23—H23A	109.0
O73—C72—C74	125.2 (3)	C22—C23—H23B	109.0
O71—C72—C74	110.8 (3)	C24—C23—H23B	109.0
C72—C74—H74A	109.5	H23A—C23—H23B	107.8
C72—C74—H74B	109.5	C25A—C24—C23	117.6 (8)
H74A—C74—H74B	109.5	C23—C24—C25	111.1 (6)
C72—C74—H74C	109.5	C23—C24—H24A	105.0
H74A—C74—H74C	109.5	C25—C24—H24A	112.8
H74B—C74—H74C	109.5	C23—C24—H24B	111.8
C7—C8—C14	119.2 (3)	C25—C24—H24B	108.5
C7—C8—C9	107.8 (2)	H24A—C24—H24B	107.6
C14—C8—C9	114.8 (3)	C25A—C24—H24C	104.3
C7—C8—H8	104.4	C23—C24—H24C	103.9
C14—C8—H8	104.4	C25A—C24—H24D	112.7
C9—C8—H8	104.4	C23—C24—H24D	109.9
C19—C9—C10	110.5 (3)	H24C—C24—H24D	107.5
C19—C9—C11	109.9 (3)	C27—C25—C26	111.1 (11)
C10—C9—C11	106.5 (3)	C27—C25—C24	109.8 (12)
C19—C9—C8	109.8 (3)	C26—C25—C24	104.8 (11)
C10—C9—C8	111.0 (3)	C27—C25—H25	110.3
C11—C9—C8	109.1 (3)	C26—C25—H25	110.3
C1—C10—C5	121.0 (3)	C24—C25—H25	110.3
C1—C10—C9	123.7 (4)	C26A—C25A—C24	110.9 (13)
C5—C10—C9	115.4 (3)	C26A—C25A—C27A	109.9 (17)
O111—C11—C12	108.1 (3)	C24—C25A—C27A	106.4 (13)
O111—C11—C9	106.7 (3)	C26A—C25A—H25A	109.8
C12—C11—C9	117.6 (3)	C24—C25A—H25A	109.8
O111—C11—H11	108.1	C27A—C25A—H25A	109.8
C12—C11—H11	108.1	C25A—C26A—H26D	109.5
C9—C11—H11	108.1	C25A—C26A—H26E	109.5
C112—O111—C11	116.7 (3)	H26D—C26A—H26E	109.5
O113—C112—O111	124.7 (5)	C25A—C26A—H26F	109.5
O113—C112—C114	126.2 (5)	H26D—C26A—H26F	109.5
O111—C112—C114	109.1 (5)	H26E—C26A—H26F	109.5
C112—C114—H11A	109.5	C25A—C27A—H27D	109.5
C112—C114—H11B	109.5	C25A—C27A—H27E	109.5
H11A—C114—H11B	109.5	H27D—C27A—H27E	109.5
C112—C114—H11C	109.5	C25A—C27A—H27F	109.5
H11A—C114—H11C	109.5	H27D—C27A—H27F	109.5
H11B—C114—H11C	109.5	H27E—C27A—H27F	109.5
C11—C12—C13	114.6 (3)	C4—C28—H28A	109.5
C11—C12—H12A	108.6	C4—C28—H28B	109.5
C13—C12—H12A	108.6	H28A—C28—H28B	109.5
C11—C12—H12B	108.6	C4—C28—H28C	109.5
C13—C12—H12B	108.6	H28A—C28—H28C	109.5
H12A—C12—H12B	107.6	H28B—C28—H28C	109.5
C12—C13—C18	109.8 (3)	C4—C29—H29A	109.5
C12—C13—C17	117.1 (3)	C4—C29—H29B	109.5
C18—C13—C17	105.7 (2)	H29A—C29—H29B	109.5
C12—C13—C14	110.1 (2)	C4—C29—H29C	109.5
C18—C13—C14	112.3 (3)	H29A—C29—H29C	109.5
C17—C13—C14	101.6 (3)	H29B—C29—H29C	109.5
C15—C14—C30	103.7 (3)	C14—C30—H30A	109.5
C15—C14—C8	116.0 (3)	C14—C30—H30B	109.5
C30—C14—C8	114.7 (3)	H30A—C30—H30B	109.5
C15—C14—C13	100.9 (2)	C14—C30—H30C	109.5
C30—C14—C13	112.3 (3)	H30A—C30—H30C	109.5
C8—C14—C13	108.5 (3)	H30B—C30—H30C	109.5
C10—C1—C2—C3	13.3 (6)	C8—C9—C11—C12	−47.6 (4)
C1—C2—C3—O31	78.4 (4)	C12—C11—O111—C112	100.1 (4)
C1—C2—C3—C4	−41.3 (5)	C9—C11—O111—C112	−132.6 (3)
C2—C3—O31—C32	123.7 (4)	C11—O111—C112—O113	−6.4 (7)
C4—C3—O31—C32	−114.5 (4)	C11—O111—C112—C114	174.6 (3)
C3—O31—C32—O33	5.1 (7)	O111—C11—C12—C13	157.0 (3)
C3—O31—C32—C34	−174.7 (4)	C9—C11—C12—C13	36.3 (5)
O31—C3—C4—C29	62.1 (4)	C11—C12—C13—C18	−103.3 (3)
C2—C3—C4—C29	−180.0 (3)	C11—C12—C13—C17	136.2 (3)
O31—C3—C4—C28	179.6 (3)	C11—C12—C13—C14	20.8 (4)
C2—C3—C4—C28	−62.5 (4)	C7—C8—C14—C15	−65.6 (4)
O31—C3—C4—C5	−61.4 (4)	C9—C8—C14—C15	164.2 (3)
C2—C3—C4—C5	56.5 (4)	C7—C8—C14—C30	55.4 (4)
C29—C4—C5—C10	−165.6 (3)	C9—C8—C14—C30	−74.8 (4)
C28—C4—C5—C10	74.7 (4)	C7—C8—C14—C13	−178.2 (2)
C3—C4—C5—C10	−42.8 (4)	C9—C8—C14—C13	51.6 (3)
C29—C4—C5—C6	−38.3 (4)	C12—C13—C14—C15	173.9 (3)
C28—C4—C5—C6	−158.0 (3)	C18—C13—C14—C15	−63.4 (3)
C3—C4—C5—C6	84.5 (4)	C17—C13—C14—C15	49.1 (3)
C10—C5—C6—C7	−24.0 (4)	C12—C13—C14—C30	64.1 (3)
C4—C5—C6—C7	−153.8 (3)	C18—C13—C14—C30	−173.2 (2)
C5—C6—C7—O71	−161.7 (2)	C17—C13—C14—C30	−60.7 (3)
C5—C6—C7—C8	−35.9 (4)	C12—C13—C14—C8	−63.7 (3)
C6—C7—O71—C72	−77.9 (4)	C18—C13—C14—C8	59.0 (3)
C8—C7—O71—C72	150.7 (3)	C17—C13—C14—C8	171.5 (2)
C7—O71—C72—O73	0.7 (5)	C30—C14—C15—C16	78.2 (3)
C7—O71—C72—C74	179.5 (3)	C8—C14—C15—C16	−155.2 (3)
O71—C7—C8—C14	50.9 (3)	C13—C14—C15—C16	−38.2 (3)
C6—C7—C8—C14	−75.8 (4)	C14—C15—C16—C17	13.6 (4)
O71—C7—C8—C9	−175.8 (2)	C12—C13—C17—C21	74.3 (4)
C6—C7—C8—C9	57.5 (4)	C18—C13—C17—C21	−48.4 (4)
C7—C8—C9—C19	106.0 (3)	C14—C13—C17—C21	−165.7 (3)
C14—C8—C9—C19	−118.5 (3)	C12—C13—C17—C16	−160.1 (3)
C7—C8—C9—C10	−16.5 (4)	C18—C13—C17—C16	77.2 (3)
C14—C8—C9—C10	119.1 (3)	C14—C13—C17—C16	−40.1 (3)
C7—C8—C9—C11	−133.5 (3)	C15—C16—C17—C21	146.2 (3)
C14—C8—C9—C11	2.0 (4)	C15—C16—C17—C13	16.6 (4)
C2—C1—C10—C5	−0.2 (6)	C13—C17—C21—C20	−58.1 (4)
C2—C1—C10—C9	−180.0 (3)	C16—C17—C21—C20	−178.3 (3)
C6—C5—C10—C1	−115.1 (4)	C13—C17—C21—C22	179.4 (3)
C4—C5—C10—C1	15.9 (5)	C16—C17—C21—C22	59.2 (4)
C6—C5—C10—C9	64.7 (4)	C20—C21—C22—C23	68.7 (4)
C4—C5—C10—C9	−164.4 (3)	C17—C21—C22—C23	−167.2 (3)
C19—C9—C10—C1	16.1 (5)	C21—C22—C23—C24	−177.7 (4)
C11—C9—C10—C1	−103.2 (4)	C22—C23—C24—C25A	−161.7 (8)
C8—C9—C10—C1	138.2 (3)	C22—C23—C24—C25	168.6 (7)
C19—C9—C10—C5	−163.7 (3)	C25A—C24—C25—C27	−31.3 (18)
C11—C9—C10—C5	77.1 (3)	C23—C24—C25—C27	78.1 (12)
C8—C9—C10—C5	−41.6 (4)	C25A—C24—C25—C26	88 (2)
C19—C9—C11—O111	−48.5 (3)	C23—C24—C25—C26	−162.4 (10)
C10—C9—C11—O111	71.2 (3)	C23—C24—C25A—C26A	162.4 (13)
C8—C9—C11—O111	−169.0 (2)	C25—C24—C25A—C26A	−115 (3)
C19—C9—C11—C12	72.9 (4)	C23—C24—C25A—C27A	−78.1 (16)
C10—C9—C11—C12	−167.4 (3)	C25—C24—C25A—C27A	5.0 (17)