Solid-state supramolecular architecture of carben­oxolone - comparative studies with glycyrrhetinic and glycyrrhizic acids

Carbenoxolone (CBXH₂), a pharmaceutically relevant derivative of glycyrrhetinic acid, was studied by X-ray crystallography. The crystal structures of its unsolvated form, propionic acid and dimethoxyethane solvates and a solvated cocrystal of the free acid with its monobasic sodium salt CBXH₂·CBXHNa·(butan-2-one)₂·2H₂O reveal that the recurring motif of supramolecular architecture in all crystal forms is a one-dimensional ribbon with closely packed triterpene fragments. It does not result from strong specific interactions but solely from van der Waals interactions. The ribbons are further arranged into diverse layer-type aggregates with a hydrophobic interior (triterpene skeletons) and hydrophilic surfaces covered with carboxylic/carboxylate groups. Solvent molecules included at the interface between the layers influence hydrogen-bonding interactions between the carben­oxolone molecules and organization of the ribbons within the layer. Comparison of crystal structures of carbenoxolone, glycyrrhizic acid and its aglycone-glycyrrhetinic acid have shown the impact of the size and hydrophilic character of the substituent at the triterpene C3 atom on the supramolecular architecture of these three closely related molecules.

Computing details

For all compounds, data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44); cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44); data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44); program(s) used to solve structure: SIR2004 (Burla et al.,2005); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2014); molecular graphics: Mercury CSD 2.4 - new features for the visualization and investigation of crystal structures, C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, J. Appl. Cryst., 41, 466-470, 2008.; software used to prepare material for publication: SHELXL2014 (Sheldrick, 2014).

Figures

(CBX_1) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6 b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid

Crystal data

C34H50O7	F(000) = 1240
Mr = 570.74	Dx = 1.241 Mg m^−3
Monoclinic, P21	Cu Kα radiation, λ = 1.54184 Å
a = 7.4760 (1) Å	Cell parameters from 23974 reflections
b = 35.9810 (5) Å	θ = 2.5–75.3°
c = 11.3590 (2) Å	µ = 0.68 mm^−1
β = 90.944 (1)°	T = 130 K
V = 3055.09 (8) Å^3	Plate, colourless
Z = 4	0.25 × 0.20 × 0.08 mm

Data collection

SuperNova, Single source at offset), Atlas diffractometer	11862 independent reflections
Radiation source: sealed X-ray tube	11755 reflections with I > 2σ(I)
Detector resolution: 10.5357 pixels mm^-1	Rint = 0.017
ω scans	θmax = 75.4°, θmin = 2.5°
Absorption correction: multi-scan CrysAlis PRO, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −9→8
Tmin = 0.926, Tmax = 1.000	k = −44→44
29858 measured reflections	l = −14→14

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)] = 0.035	H-atom parameters constrained
wR(F^2) = 0.095	w = 1/[σ^2(Fo^2) + (0.0515P)^2 + 0.9278P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
11862 reflections	Δρmax = 0.30 e Å^−3
782 parameters	Δρmin = −0.20 e Å^−3
8 restraints	Absolute structure: Flack x determined using 5389 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.04 (6)

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1A	0.2984 (3)	0.73782 (6)	1.4286 (2)	0.0253 (4)
H1A1	0.3825	0.7268	1.4872	0.030*
H1A2	0.3310	0.7283	1.3500	0.030*
C2A	0.3194 (3)	0.78015 (7)	1.4300 (2)	0.0267 (5)
H2A1	0.2944	0.7898	1.5097	0.032*
H2A2	0.4439	0.7869	1.4105	0.032*
C3A	0.1914 (3)	0.79749 (6)	1.3413 (2)	0.0262 (5)
H3A	0.2222	0.7883	1.2610	0.031*
C4A	−0.0070 (3)	0.78898 (6)	1.3631 (2)	0.0250 (5)
C5A	−0.0240 (3)	0.74572 (6)	1.36945 (19)	0.0234 (4)
H5A	0.0100	0.7368	1.2896	0.028*
C6A	−0.2169 (3)	0.73218 (7)	1.3852 (2)	0.0268 (5)
H6A1	−0.2516	0.7354	1.4683	0.032*
H6A2	−0.2991	0.7472	1.3353	0.032*
C7A	−0.2329 (3)	0.69138 (6)	1.3510 (2)	0.0260 (5)
H7A1	−0.2109	0.6890	1.2656	0.031*
H7A2	−0.3570	0.6831	1.3650	0.031*
C8A	−0.1032 (3)	0.66527 (6)	1.41830 (19)	0.0221 (4)
C9A	0.0895 (3)	0.68268 (6)	1.42587 (19)	0.0217 (4)
H9A	0.1361	0.6806	1.3441	0.026*
C10A	0.1058 (3)	0.72506 (6)	1.45655 (19)	0.0223 (4)
C11A	0.2084 (3)	0.65646 (7)	1.4994 (2)	0.0255 (5)
O11A	0.3270 (3)	0.66691 (5)	1.56692 (17)	0.0368 (4)
C12A	0.1768 (3)	0.61630 (7)	1.4833 (2)	0.0266 (5)
H12A	0.2569	0.5996	1.5218	0.032*
C13A	0.0425 (3)	0.60164 (6)	1.41824 (19)	0.0227 (4)
C14A	−0.0880 (3)	0.62685 (6)	1.35103 (19)	0.0222 (4)
C15A	−0.2750 (3)	0.60888 (7)	1.3348 (2)	0.0269 (5)
H15A	−0.3429	0.6122	1.4082	0.032*
H15B	−0.3408	0.6220	1.2710	0.032*
C16A	−0.2673 (3)	0.56754 (7)	1.3051 (2)	0.0275 (5)
H16A	−0.2118	0.5644	1.2272	0.033*
H16B	−0.3908	0.5577	1.2993	0.033*
C17A	−0.1612 (3)	0.54484 (7)	1.3964 (2)	0.0259 (5)
C18A	0.0337 (3)	0.55962 (6)	1.4045 (2)	0.0242 (4)
H18A	0.0889	0.5487	1.4774	0.029*
C19A	0.1511 (3)	0.54740 (7)	1.3005 (2)	0.0268 (5)
H19A	0.1088	0.5602	1.2281	0.032*
H19B	0.2760	0.5553	1.3164	0.032*
C20A	0.1480 (3)	0.50524 (7)	1.2795 (2)	0.0309 (5)
C21A	−0.0455 (4)	0.49295 (7)	1.2599 (2)	0.0341 (5)
H21A	−0.0488	0.4657	1.2481	0.041*
H21B	−0.0939	0.5048	1.1875	0.041*
C22A	−0.1636 (3)	0.50315 (7)	1.3635 (2)	0.0329 (5)
H22A	−0.1241	0.4886	1.4331	0.039*
H22B	−0.2883	0.4958	1.3443	0.039*
C23A	−0.0775 (3)	0.80960 (7)	1.4717 (2)	0.0303 (5)
H23A	−0.1986	0.8009	1.4886	0.045*
H23B	−0.0801	0.8364	1.4559	0.045*
H23C	0.0015	0.8046	1.5396	0.045*
C24A	−0.1113 (4)	0.80316 (7)	1.2546 (2)	0.0339 (5)
H24A	−0.0859	0.8296	1.2430	0.051*
H24B	−0.2398	0.7997	1.2666	0.051*
H24C	−0.0750	0.7892	1.1850	0.051*
C25A	0.0679 (3)	0.73275 (7)	1.5872 (2)	0.0277 (5)
H25A	0.1219	0.7565	1.6102	0.042*
H25B	0.1194	0.7128	1.6357	0.042*
H25C	−0.0616	0.7338	1.5987	0.042*
C26A	−0.1785 (3)	0.65954 (7)	1.5435 (2)	0.0281 (5)
H26A	−0.2920	0.6460	1.5378	0.042*
H26B	−0.1986	0.6838	1.5803	0.042*
H26C	−0.0927	0.6453	1.5913	0.042*
C27A	−0.0105 (3)	0.63186 (7)	1.2258 (2)	0.0273 (5)
H27A	−0.0391	0.6099	1.1779	0.041*
H27B	0.1196	0.6348	1.2318	0.041*
H27C	−0.0633	0.6540	1.1887	0.041*
C28A	−0.2451 (4)	0.54892 (7)	1.5183 (2)	0.0336 (5)
H28A	−0.3730	0.5431	1.5127	0.050*
H28B	−0.2292	0.5745	1.5463	0.050*
H28C	−0.1865	0.5317	1.5737	0.050*
C29A	0.2632 (4)	0.49613 (8)	1.1720 (3)	0.0384 (6)
H29A	0.2539	0.4695	1.1541	0.058*
H29B	0.3883	0.5025	1.1896	0.058*
H29C	0.2206	0.5106	1.1040	0.058*
C30A	0.2310 (3)	0.48430 (7)	1.3835 (2)	0.0330 (5)
O30A	0.3758 (3)	0.49817 (6)	1.42668 (19)	0.0433 (5)
H30A	0.4118	0.4850	1.4835	0.065*
O31A	0.1653 (3)	0.45455 (5)	1.4193 (2)	0.0443 (5)
C1B	0.2060 (3)	0.65492 (6)	0.9282 (2)	0.0265 (5)
H1B1	0.1220	0.6671	0.9825	0.032*
H1B2	0.1749	0.6631	0.8472	0.032*
C2B	0.1829 (3)	0.61277 (7)	0.9365 (2)	0.0284 (5)
H2B1	0.2052	0.6047	1.0188	0.034*
H2B2	0.0585	0.6060	0.9144	0.034*
C3B	0.3111 (3)	0.59308 (6)	0.8560 (2)	0.0255 (5)
H3B	0.2824	0.6002	0.7728	0.031*
C4B	0.5092 (3)	0.60161 (6)	0.8822 (2)	0.0250 (4)
C5B	0.5290 (3)	0.64497 (6)	0.88015 (19)	0.0220 (4)
H5B	0.4965	0.6524	0.7977	0.026*
C6B	0.7218 (3)	0.65823 (6)	0.8983 (2)	0.0255 (5)
H6B1	0.7553	0.6566	0.9828	0.031*
H6B2	0.8036	0.6420	0.8539	0.031*
C7B	0.7412 (3)	0.69831 (6)	0.8560 (2)	0.0248 (4)
H7B1	0.7197	0.6990	0.7698	0.030*
H7B2	0.8657	0.7066	0.8714	0.030*
C8B	0.6133 (3)	0.72570 (6)	0.91485 (19)	0.0213 (4)
C9B	0.4193 (3)	0.70931 (6)	0.92107 (19)	0.0213 (4)
H9B	0.3738	0.7099	0.8378	0.026*
C10B	0.3995 (3)	0.66757 (6)	0.95919 (19)	0.0220 (4)
C11B	0.3018 (3)	0.73726 (7)	0.9855 (2)	0.0264 (5)
O11B	0.1801 (3)	0.72848 (5)	1.05145 (18)	0.0374 (4)
C12B	0.3372 (3)	0.77690 (7)	0.9633 (2)	0.0267 (5)
H12B	0.2584	0.7946	0.9968	0.032*
C13B	0.4730 (3)	0.78981 (6)	0.89908 (19)	0.0224 (4)
C14B	0.6019 (3)	0.76277 (6)	0.83986 (19)	0.0213 (4)
C15B	0.7898 (3)	0.77999 (6)	0.8253 (2)	0.0250 (4)
H15C	0.8554	0.7786	0.9017	0.030*
H15D	0.8568	0.7651	0.7676	0.030*
C16B	0.7855 (3)	0.82042 (7)	0.7843 (2)	0.0261 (5)
H16C	0.9097	0.8297	0.7788	0.031*
H16D	0.7300	0.8216	0.7047	0.031*
C17B	0.6813 (3)	0.84554 (6)	0.8672 (2)	0.0244 (4)
C18B	0.4861 (3)	0.83143 (6)	0.8770 (2)	0.0235 (4)
H18B	0.4340	0.8440	0.9470	0.028*
C19B	0.3651 (3)	0.84159 (7)	0.7699 (2)	0.0271 (5)
H19C	0.4031	0.8269	0.7009	0.033*
H19D	0.2403	0.8346	0.7872	0.033*
C20B	0.3710 (3)	0.88303 (7)	0.7385 (2)	0.0291 (5)
C21B	0.5650 (4)	0.89371 (7)	0.7151 (2)	0.0324 (5)
H21C	0.6083	0.8795	0.6466	0.039*
H21D	0.5710	0.9205	0.6953	0.039*
C22B	0.6861 (3)	0.88590 (7)	0.8216 (2)	0.0302 (5)
H22C	0.6513	0.9027	0.8864	0.036*
H22D	0.8107	0.8920	0.8008	0.036*
C23B	0.5746 (3)	0.58281 (7)	0.9970 (2)	0.0303 (5)
H23D	0.5786	0.5558	0.9856	0.045*
H23E	0.4922	0.5887	1.0605	0.045*
H23F	0.6945	0.5919	1.0178	0.045*
C24B	0.6174 (4)	0.58529 (7)	0.7809 (2)	0.0326 (5)
H24D	0.5872	0.5985	0.7078	0.049*
H24E	0.5885	0.5589	0.7717	0.049*
H24F	0.7454	0.5881	0.7984	0.049*
C25B	0.4336 (3)	0.66227 (7)	1.09263 (19)	0.0271 (5)
H25D	0.3784	0.6390	1.1182	0.041*
H25E	0.3814	0.6831	1.1356	0.041*
H25F	0.5628	0.6613	1.1087	0.041*
C26B	0.6881 (3)	0.73386 (7)	1.0396 (2)	0.0268 (5)
H26D	0.6968	0.7106	1.0844	0.040*
H26E	0.6080	0.7511	1.0799	0.040*
H26F	0.8071	0.7451	1.0339	0.040*
C27B	0.5254 (3)	0.75554 (6)	0.7137 (2)	0.0264 (5)
H27D	0.3949	0.7533	0.7166	0.040*
H27E	0.5761	0.7325	0.6828	0.040*
H27F	0.5571	0.7763	0.6622	0.040*
C28B	0.7687 (3)	0.84477 (7)	0.9900 (2)	0.0313 (5)
H28D	0.8964	0.8505	0.9839	0.047*
H28E	0.7541	0.8200	1.0246	0.047*
H28F	0.7115	0.8633	1.0402	0.047*
C29B	0.2507 (4)	0.89060 (8)	0.6289 (3)	0.0390 (6)
H29D	0.2547	0.9171	0.6094	0.059*
H29E	0.1272	0.8834	0.6457	0.059*
H29F	0.2938	0.8761	0.5622	0.059*
C30B	0.2984 (3)	0.90719 (7)	0.8362 (2)	0.0298 (5)
O30B	0.1559 (2)	0.89421 (5)	0.88724 (18)	0.0375 (4)
H30B	0.1237	0.9091	0.9399	0.056*
O31B	0.3650 (3)	0.93729 (5)	0.86156 (19)	0.0404 (5)
O1'	0.2117 (2)	0.83791 (5)	1.34332 (15)	0.0301 (4)
C1'	0.3306 (6)	0.85310 (9)	1.2711 (3)	0.0325 (7)	0.842 (5)
C2'	0.3050 (10)	0.89475 (11)	1.2652 (6)	0.0414 (13)	0.842 (5)
H2'1	0.2582	0.9036	1.3413	0.050*	0.842 (5)
H2'2	0.2149	0.9006	1.2032	0.050*	0.842 (5)
C3'	0.4795 (6)	0.91559 (11)	1.2388 (3)	0.0498 (10)	0.842 (5)
H3'1	0.5674	0.8981	1.2055	0.060*	0.842 (5)
H3'2	0.4554	0.9353	1.1799	0.060*	0.842 (5)
C4'	0.5563 (5)	0.93281 (11)	1.3503 (4)	0.0436 (9)	0.842 (5)
O2'	0.4371 (4)	0.83576 (7)	1.2163 (3)	0.0515 (8)	0.842 (5)
O3'	0.6999 (8)	0.91954 (9)	1.3913 (3)	0.0656 (10)	0.842 (5)
H3'	0.7283	0.9307	1.4538	0.098*	0.842 (5)
O4'	0.4794 (5)	0.95994 (16)	1.3924 (5)	0.0948 (17)	0.842 (5)
C1C	0.264 (3)	0.8563 (6)	1.2474 (17)	0.036 (5)*	0.158 (5)
C2C	0.344 (5)	0.8936 (9)	1.278 (5)	0.069 (17)*	0.158 (5)
H2C1	0.2725	0.9057	1.3395	0.082*	0.158 (5)
H2C2	0.3410	0.9098	1.2071	0.082*	0.158 (5)
C3C	0.534 (3)	0.8889 (7)	1.321 (2)	0.071 (7)*	0.158 (5)
H3C1	0.6135	0.8880	1.2517	0.085*	0.158 (5)
H3C2	0.5450	0.8648	1.3623	0.085*	0.158 (5)
C4C	0.600 (4)	0.9195 (8)	1.403 (2)	0.046 (6)*	0.158 (5)
O2C	0.249 (2)	0.8454 (4)	1.1478 (13)	0.055 (4)*	0.158 (5)
O3C	0.775 (3)	0.9125 (5)	1.4279 (18)	0.059 (5)*	0.158 (5)
H3C	0.8154	0.9291	1.4728	0.088*	0.158 (5)
O4C	0.516 (2)	0.9473 (4)	1.4191 (14)	0.033 (3)*	0.158 (5)
O1"	0.2773 (2)	0.55329 (4)	0.87060 (15)	0.0286 (4)
O2"	0.2410 (4)	0.54230 (6)	0.67628 (18)	0.0536 (6)
O3"	−0.2730 (3)	0.48181 (6)	0.9724 (2)	0.0502 (5)
H3"	−0.3119	0.4643	1.0136	0.075*
O4"	−0.0350 (3)	0.44444 (6)	0.95824 (19)	0.0441 (5)
C1"	0.2275 (4)	0.53288 (8)	0.7770 (2)	0.0363 (6)
C2"	0.1521 (4)	0.49623 (8)	0.8170 (3)	0.0387 (6)
H2"1	0.2272	0.4857	0.8815	0.046*
H2"2	0.1490	0.4783	0.7510	0.046*
C3"	−0.0378 (4)	0.50370 (9)	0.8603 (3)	0.0470 (7)
H3"1	−0.0367	0.5270	0.9065	0.056*
H3"2	−0.1175	0.5076	0.7909	0.056*
C4"	−0.1151 (4)	0.47335 (8)	0.9347 (3)	0.0386 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.0207 (11)	0.0240 (11)	0.0311 (11)	−0.0003 (9)	−0.0015 (8)	−0.0006 (9)
C2A	0.0220 (11)	0.0252 (11)	0.0326 (12)	−0.0024 (9)	−0.0014 (9)	−0.0016 (9)
C3A	0.0314 (12)	0.0209 (11)	0.0264 (11)	−0.0003 (9)	0.0007 (9)	−0.0024 (8)
C4A	0.0246 (11)	0.0233 (11)	0.0269 (11)	0.0016 (9)	−0.0041 (8)	−0.0032 (8)
C5A	0.0225 (11)	0.0251 (11)	0.0227 (10)	0.0024 (9)	−0.0012 (8)	−0.0032 (8)
C6A	0.0203 (11)	0.0269 (11)	0.0332 (11)	0.0025 (9)	−0.0022 (9)	−0.0028 (9)
C7A	0.0181 (11)	0.0276 (12)	0.0322 (12)	0.0005 (9)	−0.0048 (9)	−0.0019 (9)
C8A	0.0179 (10)	0.0255 (11)	0.0228 (10)	−0.0005 (8)	−0.0004 (8)	−0.0006 (8)
C9A	0.0202 (10)	0.0249 (11)	0.0200 (10)	0.0002 (8)	−0.0001 (8)	−0.0005 (8)
C10A	0.0200 (10)	0.0233 (11)	0.0234 (10)	0.0007 (8)	−0.0011 (8)	−0.0017 (8)
C11A	0.0199 (11)	0.0279 (11)	0.0284 (11)	−0.0004 (9)	−0.0041 (8)	0.0013 (9)
O11A	0.0332 (9)	0.0299 (9)	0.0467 (10)	−0.0034 (7)	−0.0182 (8)	0.0023 (8)
C12A	0.0241 (11)	0.0256 (11)	0.0300 (11)	0.0012 (9)	−0.0042 (9)	0.0027 (9)
C13A	0.0210 (10)	0.0247 (11)	0.0226 (10)	0.0019 (8)	0.0026 (8)	−0.0011 (8)
C14A	0.0196 (10)	0.0249 (11)	0.0222 (10)	0.0004 (8)	−0.0006 (8)	−0.0010 (8)
C15A	0.0196 (11)	0.0310 (12)	0.0299 (11)	−0.0005 (9)	−0.0019 (9)	−0.0015 (9)
C16A	0.0209 (11)	0.0294 (12)	0.0321 (12)	−0.0029 (9)	−0.0010 (9)	−0.0042 (9)
C17A	0.0233 (11)	0.0256 (11)	0.0287 (11)	−0.0021 (9)	0.0022 (9)	−0.0024 (9)
C18A	0.0229 (11)	0.0243 (11)	0.0253 (10)	−0.0009 (9)	−0.0016 (8)	−0.0008 (8)
C19A	0.0226 (11)	0.0258 (11)	0.0320 (11)	0.0010 (9)	0.0021 (9)	−0.0021 (9)
C20A	0.0283 (12)	0.0281 (12)	0.0364 (13)	0.0002 (10)	0.0035 (10)	−0.0051 (10)
C21A	0.0316 (13)	0.0287 (12)	0.0419 (14)	−0.0020 (10)	0.0002 (10)	−0.0099 (10)
C22A	0.0250 (12)	0.0311 (13)	0.0427 (14)	−0.0064 (10)	0.0006 (10)	−0.0040 (10)
C23A	0.0270 (12)	0.0286 (12)	0.0354 (13)	0.0025 (9)	0.0010 (10)	−0.0073 (10)
C24A	0.0377 (14)	0.0250 (11)	0.0384 (13)	−0.0002 (10)	−0.0115 (11)	0.0009 (10)
C25A	0.0272 (11)	0.0293 (12)	0.0265 (11)	−0.0022 (9)	−0.0021 (9)	−0.0025 (9)
C26A	0.0267 (11)	0.0319 (12)	0.0258 (11)	−0.0018 (9)	0.0044 (9)	−0.0044 (9)
C27A	0.0293 (12)	0.0290 (12)	0.0236 (10)	0.0006 (9)	0.0010 (9)	−0.0010 (9)
C28A	0.0351 (13)	0.0328 (13)	0.0332 (12)	−0.0051 (11)	0.0081 (10)	0.0009 (10)
C29A	0.0388 (15)	0.0355 (14)	0.0411 (14)	0.0030 (11)	0.0061 (11)	−0.0078 (11)
C30A	0.0307 (13)	0.0270 (12)	0.0415 (14)	0.0033 (10)	0.0074 (10)	−0.0038 (10)
O30A	0.0360 (10)	0.0395 (11)	0.0540 (12)	−0.0032 (9)	−0.0087 (9)	0.0084 (9)
O31A	0.0442 (11)	0.0263 (9)	0.0624 (13)	−0.0029 (8)	0.0044 (9)	0.0053 (9)
C1B	0.0199 (11)	0.0231 (11)	0.0364 (12)	0.0005 (8)	0.0005 (9)	−0.0007 (9)
C2B	0.0219 (11)	0.0257 (12)	0.0376 (13)	−0.0020 (9)	0.0002 (9)	0.0009 (9)
C3B	0.0287 (12)	0.0203 (11)	0.0273 (11)	−0.0015 (9)	−0.0025 (9)	0.0022 (8)
C4B	0.0242 (11)	0.0229 (11)	0.0280 (11)	0.0023 (9)	0.0001 (9)	0.0007 (9)
C5B	0.0195 (10)	0.0229 (11)	0.0235 (10)	0.0017 (8)	0.0007 (8)	0.0004 (8)
C6B	0.0181 (10)	0.0250 (11)	0.0335 (11)	0.0031 (9)	0.0002 (8)	−0.0003 (9)
C7B	0.0177 (10)	0.0264 (11)	0.0304 (11)	0.0005 (8)	0.0018 (8)	−0.0007 (9)
C8B	0.0188 (10)	0.0219 (10)	0.0233 (10)	0.0004 (8)	−0.0016 (8)	−0.0011 (8)
C9B	0.0169 (10)	0.0235 (10)	0.0234 (10)	0.0012 (8)	−0.0002 (8)	−0.0013 (8)
C10B	0.0193 (10)	0.0214 (10)	0.0253 (10)	0.0008 (8)	0.0015 (8)	0.0004 (8)
C11B	0.0220 (11)	0.0267 (11)	0.0307 (11)	0.0018 (9)	0.0046 (9)	−0.0020 (9)
O11B	0.0322 (9)	0.0277 (9)	0.0529 (11)	−0.0012 (7)	0.0208 (8)	−0.0010 (8)
C12B	0.0231 (11)	0.0237 (11)	0.0333 (12)	0.0011 (9)	0.0056 (9)	−0.0040 (9)
C13B	0.0192 (10)	0.0239 (11)	0.0240 (10)	0.0007 (8)	−0.0028 (8)	−0.0021 (8)
C14B	0.0184 (10)	0.0229 (10)	0.0225 (10)	0.0005 (8)	0.0006 (8)	−0.0027 (8)
C15B	0.0200 (11)	0.0249 (11)	0.0303 (11)	0.0021 (9)	0.0034 (8)	−0.0024 (9)
C16B	0.0195 (11)	0.0294 (12)	0.0293 (11)	−0.0031 (9)	0.0028 (8)	0.0009 (9)
C17B	0.0220 (11)	0.0237 (11)	0.0276 (11)	−0.0015 (9)	−0.0002 (8)	0.0007 (8)
C18B	0.0225 (11)	0.0224 (10)	0.0258 (10)	0.0000 (8)	0.0018 (8)	−0.0023 (8)
C19B	0.0218 (11)	0.0248 (11)	0.0347 (12)	0.0003 (9)	−0.0033 (9)	−0.0004 (9)
C20B	0.0286 (12)	0.0244 (11)	0.0342 (12)	0.0003 (9)	−0.0020 (10)	0.0022 (9)
C21B	0.0341 (13)	0.0291 (12)	0.0340 (12)	−0.0013 (10)	0.0019 (10)	0.0053 (10)
C22B	0.0242 (11)	0.0260 (12)	0.0404 (13)	−0.0024 (9)	0.0005 (10)	0.0023 (10)
C23B	0.0310 (12)	0.0257 (12)	0.0341 (12)	0.0043 (10)	−0.0037 (10)	0.0025 (9)
C24B	0.0344 (13)	0.0268 (12)	0.0368 (13)	0.0023 (10)	0.0075 (10)	−0.0056 (10)
C25B	0.0320 (12)	0.0245 (11)	0.0249 (11)	−0.0019 (9)	0.0025 (9)	0.0001 (9)
C26B	0.0271 (11)	0.0276 (11)	0.0255 (10)	−0.0029 (9)	−0.0040 (9)	0.0010 (9)
C27B	0.0298 (12)	0.0254 (11)	0.0238 (10)	0.0015 (9)	−0.0024 (9)	−0.0003 (8)
C28B	0.0305 (12)	0.0312 (12)	0.0320 (12)	−0.0051 (10)	−0.0038 (9)	−0.0028 (10)
C29B	0.0433 (16)	0.0319 (13)	0.0415 (14)	0.0027 (11)	−0.0094 (12)	0.0050 (11)
C30B	0.0264 (12)	0.0227 (11)	0.0402 (13)	0.0023 (9)	−0.0041 (10)	0.0037 (10)
O30B	0.0317 (10)	0.0295 (9)	0.0516 (11)	−0.0014 (7)	0.0088 (8)	−0.0045 (8)
O31B	0.0348 (10)	0.0259 (9)	0.0608 (13)	−0.0030 (8)	0.0048 (9)	−0.0065 (8)
O1'	0.0348 (9)	0.0235 (8)	0.0319 (8)	−0.0033 (7)	−0.0011 (7)	−0.0015 (7)
C1'	0.0335 (19)	0.0301 (17)	0.0338 (16)	−0.0081 (14)	−0.0032 (16)	0.0009 (13)
C2'	0.048 (3)	0.024 (2)	0.052 (3)	−0.0089 (15)	−0.010 (2)	0.0071 (14)
C3'	0.070 (3)	0.0399 (19)	0.0397 (18)	−0.0235 (18)	0.0018 (17)	0.0001 (15)
C4'	0.044 (2)	0.0407 (19)	0.046 (2)	−0.0156 (16)	0.0073 (17)	−0.0047 (18)
O2'	0.0573 (17)	0.0364 (13)	0.0616 (16)	−0.0106 (12)	0.0237 (13)	−0.0041 (12)
O3'	0.101 (3)	0.0391 (16)	0.0556 (19)	0.005 (2)	−0.018 (2)	−0.0122 (13)
O4'	0.054 (2)	0.105 (4)	0.124 (4)	0.015 (2)	−0.025 (2)	−0.075 (3)
O1"	0.0368 (9)	0.0205 (8)	0.0285 (8)	−0.0017 (7)	−0.0002 (7)	−0.0001 (6)
O2"	0.0848 (17)	0.0421 (11)	0.0337 (10)	−0.0149 (11)	−0.0045 (10)	0.0005 (9)
O3"	0.0411 (11)	0.0423 (12)	0.0674 (14)	0.0025 (9)	0.0045 (10)	0.0187 (10)
O4"	0.0470 (12)	0.0305 (10)	0.0548 (12)	−0.0026 (9)	0.0060 (9)	0.0048 (9)
C1"	0.0452 (15)	0.0298 (13)	0.0339 (13)	−0.0032 (11)	−0.0030 (11)	0.0003 (10)
C2"	0.0479 (16)	0.0264 (12)	0.0419 (14)	−0.0029 (11)	0.0009 (12)	−0.0027 (11)
C3"	0.0485 (17)	0.0373 (15)	0.0552 (18)	−0.0020 (13)	0.0006 (14)	0.0073 (13)
C4"	0.0418 (15)	0.0302 (13)	0.0436 (15)	−0.0039 (11)	−0.0058 (12)	0.0041 (11)

Geometric parameters (Å, º)

C1A—C2A	1.531 (3)	C6B—H6B2	0.9900
C1A—C10A	1.549 (3)	C7B—C8B	1.534 (3)
C1A—H1A1	0.9900	C7B—H7B1	0.9900
C1A—H1A2	0.9900	C7B—H7B2	0.9900
C2A—C3A	1.513 (3)	C8B—C26B	1.544 (3)
C2A—H2A1	0.9900	C8B—C9B	1.568 (3)
C2A—H2A2	0.9900	C8B—C14B	1.584 (3)
C3A—O1'	1.462 (3)	C9B—C11B	1.530 (3)
C3A—C4A	1.538 (3)	C9B—C10B	1.571 (3)
C3A—H3A	1.0000	C9B—H9B	1.0000
C4A—C24A	1.534 (3)	C10B—C25B	1.545 (3)
C4A—C23A	1.540 (3)	C11B—O11B	1.229 (3)
C4A—C5A	1.563 (3)	C11B—C12B	1.473 (3)
C5A—C6A	1.535 (3)	C12B—C13B	1.343 (3)
C5A—C10A	1.563 (3)	C12B—H12B	0.9500
C5A—H5A	1.0000	C13B—C18B	1.522 (3)
C6A—C7A	1.523 (3)	C13B—C14B	1.533 (3)
C6A—H6A1	0.9900	C14B—C15B	1.547 (3)
C6A—H6A2	0.9900	C14B—C27B	1.556 (3)
C7A—C8A	1.544 (3)	C15B—C16B	1.528 (3)
C7A—H7A1	0.9900	C15B—H15C	0.9900
C7A—H7A2	0.9900	C15B—H15D	0.9900
C8A—C26A	1.552 (3)	C16B—C17B	1.528 (3)
C8A—C9A	1.572 (3)	C16B—H16C	0.9900
C8A—C14A	1.584 (3)	C16B—H16D	0.9900
C9A—C11A	1.534 (3)	C17B—C28B	1.531 (3)
C9A—C10A	1.569 (3)	C17B—C22B	1.542 (3)
C9A—H9A	1.0000	C17B—C18B	1.551 (3)
C10A—C25A	1.540 (3)	C18B—C19B	1.548 (3)
C11A—O11A	1.222 (3)	C18B—H18B	1.0000
C11A—C12A	1.475 (3)	C19B—C20B	1.534 (3)
C12A—C13A	1.345 (3)	C19B—H19C	0.9900
C12A—H12A	0.9500	C19B—H19D	0.9900
C13A—C18A	1.521 (3)	C20B—C30B	1.517 (4)
C13A—C14A	1.527 (3)	C20B—C21B	1.528 (4)
C14A—C15A	1.548 (3)	C20B—C29B	1.548 (3)
C14A—C27A	1.556 (3)	C21B—C22B	1.526 (4)
C15A—C16A	1.527 (3)	C21B—H21C	0.9900
C15A—H15A	0.9900	C21B—H21D	0.9900
C15A—H15B	0.9900	C22B—H22C	0.9900
C16A—C17A	1.531 (3)	C22B—H22D	0.9900
C16A—H16A	0.9900	C23B—H23D	0.9800
C16A—H16B	0.9900	C23B—H23E	0.9800
C17A—C28A	1.537 (3)	C23B—H23F	0.9800
C17A—C22A	1.546 (3)	C24B—H24D	0.9800
C17A—C18A	1.552 (3)	C24B—H24E	0.9800
C18A—C19A	1.547 (3)	C24B—H24F	0.9800
C18A—H18A	1.0000	C25B—H25D	0.9800
C19A—C20A	1.536 (3)	C25B—H25E	0.9800
C19A—H19A	0.9900	C25B—H25F	0.9800
C19A—H19B	0.9900	C26B—H26D	0.9800
C20A—C30A	1.524 (4)	C26B—H26E	0.9800
C20A—C21A	1.526 (4)	C26B—H26F	0.9800
C20A—C29A	1.541 (4)	C27B—H27D	0.9800
C21A—C22A	1.528 (4)	C27B—H27E	0.9800
C21A—H21A	0.9900	C27B—H27F	0.9800
C21A—H21B	0.9900	C28B—H28D	0.9800
C22A—H22A	0.9900	C28B—H28E	0.9800
C22A—H22B	0.9900	C28B—H28F	0.9800
C23A—H23A	0.9800	C29B—H29D	0.9800
C23A—H23B	0.9800	C29B—H29E	0.9800
C23A—H23C	0.9800	C29B—H29F	0.9800
C24A—H24A	0.9800	C30B—O31B	1.225 (3)
C24A—H24B	0.9800	C30B—O30B	1.308 (3)
C24A—H24C	0.9800	O30B—H30B	0.8400
C25A—H25A	0.9800	O1'—C1'	1.336 (4)
C25A—H25B	0.9800	O1'—C1C	1.34 (2)
C25A—H25C	0.9800	C1'—O2'	1.194 (5)
C26A—H26A	0.9800	C1'—C2'	1.512 (5)
C26A—H26B	0.9800	C2'—C3'	1.539 (7)
C26A—H26C	0.9800	C2'—H2'1	0.9900
C27A—H27A	0.9800	C2'—H2'2	0.9900
C27A—H27B	0.9800	C3'—C4'	1.514 (5)
C27A—H27C	0.9800	C3'—H3'1	0.9900
C28A—H28A	0.9800	C3'—H3'2	0.9900
C28A—H28B	0.9800	C4'—O4'	1.233 (6)
C28A—H28C	0.9800	C4'—O3'	1.257 (7)
C29A—H29A	0.9800	O3'—H3'	0.8400
C29A—H29B	0.9800	C1C—O2C	1.202 (19)
C29A—H29C	0.9800	C1C—C2C	1.51 (2)
C30A—O31A	1.249 (3)	C2C—C3C	1.51 (3)
C30A—O30A	1.282 (3)	C2C—H2C1	0.9900
O30A—H30A	0.8400	C2C—H2C2	0.9900
C1B—C2B	1.529 (3)	C3C—C4C	1.52 (2)
C1B—C10B	1.551 (3)	C3C—H3C1	0.9900
C1B—H1B1	0.9900	C3C—H3C2	0.9900
C1B—H1B2	0.9900	C4C—O4C	1.19 (3)
C2B—C3B	1.512 (3)	C4C—O3C	1.35 (3)
C2B—H2B1	0.9900	O3C—H3C	0.8400
C2B—H2B2	0.9900	O1"—C1"	1.340 (3)
C3B—O1"	1.464 (3)	O2"—C1"	1.199 (3)
C3B—C4B	1.537 (3)	O3"—C4"	1.298 (4)
C3B—H3B	1.0000	O3"—H3"	0.8400
C4B—C24B	1.534 (3)	O4"—C4"	1.228 (4)
C4B—C23B	1.541 (3)	C1"—C2"	1.507 (4)
C4B—C5B	1.567 (3)	C2"—C3"	1.534 (4)
C5B—C6B	1.530 (3)	C2"—H2"1	0.9900
C5B—C10B	1.560 (3)	C2"—H2"2	0.9900
C5B—H5B	1.0000	C3"—C4"	1.502 (4)
C6B—C7B	1.527 (3)	C3"—H3"1	0.9900
C6B—H6B1	0.9900	C3"—H3"2	0.9900
C2A—C1A—C10A	112.85 (19)	C7B—C6B—C5B	110.23 (18)
C2A—C1A—H1A1	109.0	C7B—C6B—H6B1	109.6
C10A—C1A—H1A1	109.0	C5B—C6B—H6B1	109.6
C2A—C1A—H1A2	109.0	C7B—C6B—H6B2	109.6
C10A—C1A—H1A2	109.0	C5B—C6B—H6B2	109.6
H1A1—C1A—H1A2	107.8	H6B1—C6B—H6B2	108.1
C3A—C2A—C1A	109.84 (19)	C6B—C7B—C8B	114.02 (19)
C3A—C2A—H2A1	109.7	C6B—C7B—H7B1	108.7
C1A—C2A—H2A1	109.7	C8B—C7B—H7B1	108.7
C3A—C2A—H2A2	109.7	C6B—C7B—H7B2	108.7
C1A—C2A—H2A2	109.7	C8B—C7B—H7B2	108.7
H2A1—C2A—H2A2	108.2	H7B1—C7B—H7B2	107.6
O1'—C3A—C2A	109.58 (19)	C7B—C8B—C26B	107.65 (18)
O1'—C3A—C4A	107.19 (18)	C7B—C8B—C9B	111.18 (18)
C2A—C3A—C4A	114.32 (19)	C26B—C8B—C9B	110.58 (18)
O1'—C3A—H3A	108.5	C7B—C8B—C14B	109.59 (18)
C2A—C3A—H3A	108.5	C26B—C8B—C14B	110.43 (18)
C4A—C3A—H3A	108.5	C9B—C8B—C14B	107.42 (17)
C24A—C4A—C3A	106.5 (2)	C11B—C9B—C8B	108.24 (18)
C24A—C4A—C23A	107.9 (2)	C11B—C9B—C10B	116.05 (18)
C3A—C4A—C23A	112.12 (19)	C8B—C9B—C10B	117.61 (17)
C24A—C4A—C5A	109.11 (19)	C11B—C9B—H9B	104.4
C3A—C4A—C5A	106.58 (18)	C8B—C9B—H9B	104.4
C23A—C4A—C5A	114.4 (2)	C10B—C9B—H9B	104.4
C6A—C5A—C10A	110.48 (19)	C25B—C10B—C1B	108.96 (18)
C6A—C5A—C4A	113.52 (18)	C25B—C10B—C5B	113.97 (18)
C10A—C5A—C4A	116.92 (18)	C1B—C10B—C5B	107.55 (18)
C6A—C5A—H5A	104.9	C25B—C10B—C9B	111.95 (18)
C10A—C5A—H5A	104.9	C1B—C10B—C9B	108.05 (17)
C4A—C5A—H5A	104.9	C5B—C10B—C9B	106.11 (16)
C7A—C6A—C5A	110.27 (19)	O11B—C11B—C12B	119.4 (2)
C7A—C6A—H6A1	109.6	O11B—C11B—C9B	124.0 (2)
C5A—C6A—H6A1	109.6	C12B—C11B—C9B	116.6 (2)
C7A—C6A—H6A2	109.6	C13B—C12B—C11B	124.6 (2)
C5A—C6A—H6A2	109.6	C13B—C12B—H12B	117.7
H6A1—C6A—H6A2	108.1	C11B—C12B—H12B	117.7
C6A—C7A—C8A	114.47 (18)	C12B—C13B—C18B	118.8 (2)
C6A—C7A—H7A1	108.6	C12B—C13B—C14B	120.4 (2)
C8A—C7A—H7A1	108.6	C18B—C13B—C14B	120.62 (19)
C6A—C7A—H7A2	108.6	C13B—C14B—C15B	111.82 (18)
C8A—C7A—H7A2	108.6	C13B—C14B—C27B	106.64 (18)
H7A1—C7A—H7A2	107.6	C15B—C14B—C27B	106.81 (18)
C7A—C8A—C26A	107.45 (18)	C13B—C14B—C8B	109.09 (17)
C7A—C8A—C9A	110.62 (18)	C15B—C14B—C8B	110.70 (17)
C26A—C8A—C9A	110.44 (18)	C27B—C14B—C8B	111.72 (18)
C7A—C8A—C14A	109.96 (17)	C16B—C15B—C14B	113.51 (19)
C26A—C8A—C14A	110.85 (18)	C16B—C15B—H15C	108.9
C9A—C8A—C14A	107.55 (17)	C14B—C15B—H15C	108.9
C11A—C9A—C10A	115.77 (18)	C16B—C15B—H15D	108.9
C11A—C9A—C8A	107.88 (18)	C14B—C15B—H15D	108.9
C10A—C9A—C8A	117.85 (18)	H15C—C15B—H15D	107.7
C11A—C9A—H9A	104.6	C17B—C16B—C15B	112.59 (19)
C10A—C9A—H9A	104.6	C17B—C16B—H16C	109.1
C8A—C9A—H9A	104.6	C15B—C16B—H16C	109.1
C25A—C10A—C1A	109.29 (18)	C17B—C16B—H16D	109.1
C25A—C10A—C5A	113.72 (18)	C15B—C16B—H16D	109.1
C1A—C10A—C5A	107.40 (18)	H16C—C16B—H16D	107.8
C25A—C10A—C9A	111.96 (18)	C16B—C17B—C28B	109.67 (19)
C1A—C10A—C9A	108.14 (18)	C16B—C17B—C22B	109.60 (19)
C5A—C10A—C9A	106.07 (17)	C28B—C17B—C22B	108.13 (19)
O11A—C11A—C12A	119.5 (2)	C16B—C17B—C18B	109.90 (18)
O11A—C11A—C9A	124.1 (2)	C28B—C17B—C18B	108.46 (19)
C12A—C11A—C9A	116.41 (19)	C22B—C17B—C18B	111.06 (19)
C13A—C12A—C11A	124.7 (2)	C13B—C18B—C19B	108.86 (18)
C13A—C12A—H12A	117.7	C13B—C18B—C17B	113.43 (19)
C11A—C12A—H12A	117.7	C19B—C18B—C17B	113.87 (18)
C12A—C13A—C18A	118.5 (2)	C13B—C18B—H18B	106.7
C12A—C13A—C14A	120.5 (2)	C19B—C18B—H18B	106.7
C18A—C13A—C14A	120.84 (19)	C17B—C18B—H18B	106.7
C13A—C14A—C15A	112.31 (19)	C20B—C19B—C18B	113.19 (19)
C13A—C14A—C27A	106.36 (18)	C20B—C19B—H19C	108.9
C15A—C14A—C27A	106.77 (18)	C18B—C19B—H19C	108.9
C13A—C14A—C8A	109.09 (17)	C20B—C19B—H19D	108.9
C15A—C14A—C8A	110.50 (18)	C18B—C19B—H19D	108.9
C27A—C14A—C8A	111.75 (18)	H19C—C19B—H19D	107.8
C16A—C15A—C14A	113.31 (19)	C30B—C20B—C21B	109.6 (2)
C16A—C15A—H15A	108.9	C30B—C20B—C19B	112.0 (2)
C14A—C15A—H15A	108.9	C21B—C20B—C19B	108.4 (2)
C16A—C15A—H15B	108.9	C30B—C20B—C29B	106.1 (2)
C14A—C15A—H15B	108.9	C21B—C20B—C29B	110.9 (2)
H15A—C15A—H15B	107.7	C19B—C20B—C29B	109.9 (2)
C15A—C16A—C17A	113.00 (19)	C22B—C21B—C20B	111.6 (2)
C15A—C16A—H16A	109.0	C22B—C21B—H21C	109.3
C17A—C16A—H16A	109.0	C20B—C21B—H21C	109.3
C15A—C16A—H16B	109.0	C22B—C21B—H21D	109.3
C17A—C16A—H16B	109.0	C20B—C21B—H21D	109.3
H16A—C16A—H16B	107.8	H21C—C21B—H21D	108.0
C16A—C17A—C28A	110.2 (2)	C21B—C22B—C17B	115.0 (2)
C16A—C17A—C22A	110.49 (19)	C21B—C22B—H22C	108.5
C28A—C17A—C22A	107.9 (2)	C17B—C22B—H22C	108.5
C16A—C17A—C18A	109.43 (19)	C21B—C22B—H22D	108.5
C28A—C17A—C18A	108.08 (19)	C17B—C22B—H22D	108.5
C22A—C17A—C18A	110.72 (19)	H22C—C22B—H22D	107.5
C13A—C18A—C19A	109.69 (18)	C4B—C23B—H23D	109.5
C13A—C18A—C17A	112.67 (19)	C4B—C23B—H23E	109.5
C19A—C18A—C17A	113.67 (18)	H23D—C23B—H23E	109.5
C13A—C18A—H18A	106.8	C4B—C23B—H23F	109.5
C19A—C18A—H18A	106.8	H23D—C23B—H23F	109.5
C17A—C18A—H18A	106.8	H23E—C23B—H23F	109.5
C20A—C19A—C18A	113.1 (2)	C4B—C24B—H24D	109.5
C20A—C19A—H19A	109.0	C4B—C24B—H24E	109.5
C18A—C19A—H19A	109.0	H24D—C24B—H24E	109.5
C20A—C19A—H19B	109.0	C4B—C24B—H24F	109.5
C18A—C19A—H19B	109.0	H24D—C24B—H24F	109.5
H19A—C19A—H19B	107.8	H24E—C24B—H24F	109.5
C30A—C20A—C21A	110.0 (2)	C10B—C25B—H25D	109.5
C30A—C20A—C19A	111.3 (2)	C10B—C25B—H25E	109.5
C21A—C20A—C19A	108.7 (2)	H25D—C25B—H25E	109.5
C30A—C20A—C29A	106.4 (2)	C10B—C25B—H25F	109.5
C21A—C20A—C29A	111.3 (2)	H25D—C25B—H25F	109.5
C19A—C20A—C29A	109.0 (2)	H25E—C25B—H25F	109.5
C20A—C21A—C22A	112.1 (2)	C8B—C26B—H26D	109.5
C20A—C21A—H21A	109.2	C8B—C26B—H26E	109.5
C22A—C21A—H21A	109.2	H26D—C26B—H26E	109.5
C20A—C21A—H21B	109.2	C8B—C26B—H26F	109.5
C22A—C21A—H21B	109.2	H26D—C26B—H26F	109.5
H21A—C21A—H21B	107.9	H26E—C26B—H26F	109.5
C21A—C22A—C17A	114.5 (2)	C14B—C27B—H27D	109.5
C21A—C22A—H22A	108.6	C14B—C27B—H27E	109.5
C17A—C22A—H22A	108.6	H27D—C27B—H27E	109.5
C21A—C22A—H22B	108.6	C14B—C27B—H27F	109.5
C17A—C22A—H22B	108.6	H27D—C27B—H27F	109.5
H22A—C22A—H22B	107.6	H27E—C27B—H27F	109.5
C4A—C23A—H23A	109.5	C17B—C28B—H28D	109.5
C4A—C23A—H23B	109.5	C17B—C28B—H28E	109.5
H23A—C23A—H23B	109.5	H28D—C28B—H28E	109.5
C4A—C23A—H23C	109.5	C17B—C28B—H28F	109.5
H23A—C23A—H23C	109.5	H28D—C28B—H28F	109.5
H23B—C23A—H23C	109.5	H28E—C28B—H28F	109.5
C4A—C24A—H24A	109.5	C20B—C29B—H29D	109.5
C4A—C24A—H24B	109.5	C20B—C29B—H29E	109.5
H24A—C24A—H24B	109.5	H29D—C29B—H29E	109.5
C4A—C24A—H24C	109.5	C20B—C29B—H29F	109.5
H24A—C24A—H24C	109.5	H29D—C29B—H29F	109.5
H24B—C24A—H24C	109.5	H29E—C29B—H29F	109.5
C10A—C25A—H25A	109.5	O31B—C30B—O30B	122.8 (2)
C10A—C25A—H25B	109.5	O31B—C30B—C20B	122.0 (2)
H25A—C25A—H25B	109.5	O30B—C30B—C20B	115.1 (2)
C10A—C25A—H25C	109.5	C30B—O30B—H30B	109.5
H25A—C25A—H25C	109.5	C1'—O1'—C3A	117.8 (2)
H25B—C25A—H25C	109.5	C1C—O1'—C3A	120.8 (8)
C8A—C26A—H26A	109.5	O2'—C1'—O1'	124.2 (3)
C8A—C26A—H26B	109.5	O2'—C1'—C2'	125.4 (4)
H26A—C26A—H26B	109.5	O1'—C1'—C2'	110.3 (4)
C8A—C26A—H26C	109.5	C1'—C2'—C3'	112.6 (5)
H26A—C26A—H26C	109.5	C1'—C2'—H2'1	109.1
H26B—C26A—H26C	109.5	C3'—C2'—H2'1	109.1
C14A—C27A—H27A	109.5	C1'—C2'—H2'2	109.1
C14A—C27A—H27B	109.5	C3'—C2'—H2'2	109.1
H27A—C27A—H27B	109.5	H2'1—C2'—H2'2	107.8
C14A—C27A—H27C	109.5	C4'—C3'—C2'	110.3 (4)
H27A—C27A—H27C	109.5	C4'—C3'—H3'1	109.6
H27B—C27A—H27C	109.5	C2'—C3'—H3'1	109.6
C17A—C28A—H28A	109.5	C4'—C3'—H3'2	109.6
C17A—C28A—H28B	109.5	C2'—C3'—H3'2	109.6
H28A—C28A—H28B	109.5	H3'1—C3'—H3'2	108.1
C17A—C28A—H28C	109.5	O4'—C4'—O3'	123.9 (4)
H28A—C28A—H28C	109.5	O4'—C4'—C3'	118.3 (4)
H28B—C28A—H28C	109.5	O3'—C4'—C3'	117.6 (4)
C20A—C29A—H29A	109.5	C4'—O3'—H3'	109.5
C20A—C29A—H29B	109.5	O2C—C1C—O1'	125.4 (17)
H29A—C29A—H29B	109.5	O2C—C1C—C2C	123 (3)
C20A—C29A—H29C	109.5	O1'—C1C—C2C	112 (3)
H29A—C29A—H29C	109.5	C1C—C2C—C3C	110 (2)
H29B—C29A—H29C	109.5	C1C—C2C—H2C1	109.6
O31A—C30A—O30A	122.9 (3)	C3C—C2C—H2C1	109.6
O31A—C30A—C20A	121.2 (2)	C1C—C2C—H2C2	109.6
O30A—C30A—C20A	115.8 (2)	C3C—C2C—H2C2	109.6
C30A—O30A—H30A	109.5	H2C1—C2C—H2C2	108.2
C2B—C1B—C10B	112.49 (19)	C2C—C3C—C4C	114 (2)
C2B—C1B—H1B1	109.1	C2C—C3C—H3C1	108.7
C10B—C1B—H1B1	109.1	C4C—C3C—H3C1	108.7
C2B—C1B—H1B2	109.1	C2C—C3C—H3C2	108.7
C10B—C1B—H1B2	109.1	C4C—C3C—H3C2	108.7
H1B1—C1B—H1B2	107.8	H3C1—C3C—H3C2	107.6
C3B—C2B—C1B	110.7 (2)	O4C—C4C—O3C	129 (2)
C3B—C2B—H2B1	109.5	O4C—C4C—C3C	122 (3)
C1B—C2B—H2B1	109.5	O3C—C4C—C3C	107 (2)
C3B—C2B—H2B2	109.5	C4C—O3C—H3C	109.5
C1B—C2B—H2B2	109.5	C1"—O1"—C3B	119.53 (19)
H2B1—C2B—H2B2	108.1	C4"—O3"—H3"	109.5
O1"—C3B—C2B	106.11 (18)	O2"—C1"—O1"	125.1 (3)
O1"—C3B—C4B	109.97 (18)	O2"—C1"—C2"	124.9 (3)
C2B—C3B—C4B	114.05 (19)	O1"—C1"—C2"	109.9 (2)
O1"—C3B—H3B	108.9	C1"—C2"—C3"	107.2 (2)
C2B—C3B—H3B	108.9	C1"—C2"—H2"1	110.3
C4B—C3B—H3B	108.9	C3"—C2"—H2"1	110.3
C24B—C4B—C3B	107.2 (2)	C1"—C2"—H2"2	110.3
C24B—C4B—C23B	107.64 (19)	C3"—C2"—H2"2	110.3
C3B—C4B—C23B	111.55 (19)	H2"1—C2"—H2"2	108.5
C24B—C4B—C5B	108.58 (19)	C4"—C3"—C2"	114.8 (3)
C3B—C4B—C5B	106.67 (18)	C4"—C3"—H3"1	108.6
C23B—C4B—C5B	114.91 (19)	C2"—C3"—H3"1	108.6
C6B—C5B—C10B	110.64 (18)	C4"—C3"—H3"2	108.6
C6B—C5B—C4B	113.41 (18)	C2"—C3"—H3"2	108.6
C10B—C5B—C4B	116.78 (18)	H3"1—C3"—H3"2	107.5
C6B—C5B—H5B	104.9	O4"—C4"—O3"	124.7 (3)
C10B—C5B—H5B	104.9	O4"—C4"—C3"	123.2 (3)
C4B—C5B—H5B	104.9	O3"—C4"—C3"	112.1 (3)
C10A—C1A—C2A—C3A	−58.5 (3)	C4B—C5B—C6B—C7B	161.49 (18)
C1A—C2A—C3A—O1'	179.81 (18)	C5B—C6B—C7B—C8B	56.4 (3)
C1A—C2A—C3A—C4A	59.5 (3)	C6B—C7B—C8B—C26B	76.9 (2)
O1'—C3A—C4A—C24A	67.5 (2)	C6B—C7B—C8B—C9B	−44.4 (3)
C2A—C3A—C4A—C24A	−170.83 (19)	C6B—C7B—C8B—C14B	−162.99 (18)
O1'—C3A—C4A—C23A	−50.2 (2)	C7B—C8B—C9B—C11B	177.43 (18)
C2A—C3A—C4A—C23A	71.4 (3)	C26B—C8B—C9B—C11B	57.9 (2)
O1'—C3A—C4A—C5A	−176.11 (17)	C14B—C8B—C9B—C11B	−62.7 (2)
C2A—C3A—C4A—C5A	−54.5 (2)	C7B—C8B—C9B—C10B	43.5 (3)
C24A—C4A—C5A—C6A	−62.7 (3)	C26B—C8B—C9B—C10B	−76.1 (2)
C3A—C4A—C5A—C6A	−177.27 (18)	C14B—C8B—C9B—C10B	163.37 (17)
C23A—C4A—C5A—C6A	58.2 (3)	C2B—C1B—C10B—C25B	−70.6 (2)
C24A—C4A—C5A—C10A	166.9 (2)	C2B—C1B—C10B—C5B	53.4 (2)
C3A—C4A—C5A—C10A	52.3 (2)	C2B—C1B—C10B—C9B	167.58 (19)
C23A—C4A—C5A—C10A	−72.2 (3)	C6B—C5B—C10B—C25B	−63.8 (2)
C10A—C5A—C6A—C7A	−64.9 (2)	C4B—C5B—C10B—C25B	67.9 (2)
C4A—C5A—C6A—C7A	161.51 (19)	C6B—C5B—C10B—C1B	175.28 (18)
C5A—C6A—C7A—C8A	56.1 (3)	C4B—C5B—C10B—C1B	−53.0 (2)
C6A—C7A—C8A—C26A	76.6 (2)	C6B—C5B—C10B—C9B	59.8 (2)
C6A—C7A—C8A—C9A	−44.1 (3)	C4B—C5B—C10B—C9B	−168.43 (18)
C6A—C7A—C8A—C14A	−162.70 (19)	C11B—C9B—C10B—C25B	−56.0 (2)
C7A—C8A—C9A—C11A	176.89 (18)	C8B—C9B—C10B—C25B	74.4 (2)
C26A—C8A—C9A—C11A	58.1 (2)	C11B—C9B—C10B—C1B	64.0 (2)
C14A—C8A—C9A—C11A	−63.0 (2)	C8B—C9B—C10B—C1B	−165.59 (18)
C7A—C8A—C9A—C10A	43.5 (2)	C11B—C9B—C10B—C5B	179.06 (18)
C26A—C8A—C9A—C10A	−75.3 (2)	C8B—C9B—C10B—C5B	−50.5 (2)
C14A—C8A—C9A—C10A	163.58 (17)	C8B—C9B—C11B—O11B	−144.8 (2)
C2A—C1A—C10A—C25A	−70.1 (2)	C10B—C9B—C11B—O11B	−10.0 (3)
C2A—C1A—C10A—C5A	53.7 (2)	C8B—C9B—C11B—C12B	36.7 (3)
C2A—C1A—C10A—C9A	167.82 (18)	C10B—C9B—C11B—C12B	171.44 (19)
C6A—C5A—C10A—C25A	−63.4 (2)	O11B—C11B—C12B—C13B	175.7 (2)
C4A—C5A—C10A—C25A	68.5 (3)	C9B—C11B—C12B—C13B	−5.7 (4)
C6A—C5A—C10A—C1A	175.53 (18)	C11B—C12B—C13B—C18B	176.1 (2)
C4A—C5A—C10A—C1A	−52.6 (2)	C11B—C12B—C13B—C14B	1.7 (4)
C6A—C5A—C10A—C9A	60.1 (2)	C12B—C13B—C14B—C15B	−151.6 (2)
C4A—C5A—C10A—C9A	−168.06 (19)	C18B—C13B—C14B—C15B	34.0 (3)
C11A—C9A—C10A—C25A	−56.4 (3)	C12B—C13B—C14B—C27B	92.0 (3)
C8A—C9A—C10A—C25A	73.5 (2)	C18B—C13B—C14B—C27B	−82.4 (2)
C11A—C9A—C10A—C1A	64.1 (2)	C12B—C13B—C14B—C8B	−28.8 (3)
C8A—C9A—C10A—C1A	−166.06 (18)	C18B—C13B—C14B—C8B	156.80 (18)
C11A—C9A—C10A—C5A	179.04 (18)	C7B—C8B—C14B—C13B	179.67 (18)
C8A—C9A—C10A—C5A	−51.1 (2)	C26B—C8B—C14B—C13B	−61.9 (2)
C10A—C9A—C11A—O11A	−9.7 (3)	C9B—C8B—C14B—C13B	58.8 (2)
C8A—C9A—C11A—O11A	−144.2 (2)	C7B—C8B—C14B—C15B	−56.9 (2)
C10A—C9A—C11A—C12A	171.7 (2)	C26B—C8B—C14B—C15B	61.5 (2)
C8A—C9A—C11A—C12A	37.2 (3)	C9B—C8B—C14B—C15B	−177.79 (17)
O11A—C11A—C12A—C13A	175.0 (2)	C7B—C8B—C14B—C27B	62.0 (2)
C9A—C11A—C12A—C13A	−6.4 (4)	C26B—C8B—C14B—C27B	−179.56 (19)
C11A—C12A—C13A—C18A	176.5 (2)	C9B—C8B—C14B—C27B	−58.9 (2)
C11A—C12A—C13A—C14A	1.9 (4)	C13B—C14B—C15B—C16B	−42.3 (3)
C12A—C13A—C14A—C15A	−151.5 (2)	C27B—C14B—C15B—C16B	74.0 (2)
C18A—C13A—C14A—C15A	33.9 (3)	C8B—C14B—C15B—C16B	−164.20 (18)
C12A—C13A—C14A—C27A	92.0 (2)	C14B—C15B—C16B—C17B	57.5 (3)
C18A—C13A—C14A—C27A	−82.5 (2)	C15B—C16B—C17B—C28B	60.3 (3)
C12A—C13A—C14A—C8A	−28.7 (3)	C15B—C16B—C17B—C22B	178.84 (19)
C18A—C13A—C14A—C8A	156.79 (19)	C15B—C16B—C17B—C18B	−58.9 (2)
C7A—C8A—C14A—C13A	179.33 (18)	C12B—C13B—C18B—C19B	−84.2 (3)
C26A—C8A—C14A—C13A	−62.0 (2)	C14B—C13B—C18B—C19B	90.3 (2)
C9A—C8A—C14A—C13A	58.8 (2)	C12B—C13B—C18B—C17B	147.9 (2)
C7A—C8A—C14A—C15A	−56.7 (2)	C14B—C13B—C18B—C17B	−37.6 (3)
C26A—C8A—C14A—C15A	61.9 (2)	C16B—C17B—C18B—C13B	47.7 (2)
C9A—C8A—C14A—C15A	−177.25 (18)	C28B—C17B—C18B—C13B	−72.2 (2)
C7A—C8A—C14A—C27A	62.0 (2)	C22B—C17B—C18B—C13B	169.11 (19)
C26A—C8A—C14A—C27A	−179.32 (19)	C16B—C17B—C18B—C19B	−77.6 (2)
C9A—C8A—C14A—C27A	−58.5 (2)	C28B—C17B—C18B—C19B	162.56 (19)
C13A—C14A—C15A—C16A	−40.7 (3)	C22B—C17B—C18B—C19B	43.9 (3)
C27A—C14A—C15A—C16A	75.5 (2)	C13B—C18B—C19B—C20B	−179.00 (19)
C8A—C14A—C15A—C16A	−162.74 (19)	C17B—C18B—C19B—C20B	−51.4 (3)
C14A—C15A—C16A—C17A	56.3 (3)	C18B—C19B—C20B—C30B	−63.8 (3)
C15A—C16A—C17A—C28A	59.0 (3)	C18B—C19B—C20B—C21B	57.2 (3)
C15A—C16A—C17A—C22A	178.1 (2)	C18B—C19B—C20B—C29B	178.5 (2)
C15A—C16A—C17A—C18A	−59.7 (3)	C30B—C20B—C21B—C22B	64.0 (3)
C12A—C13A—C18A—C19A	−86.0 (2)	C19B—C20B—C21B—C22B	−58.5 (3)
C14A—C13A—C18A—C19A	88.6 (2)	C29B—C20B—C21B—C22B	−179.2 (2)
C12A—C13A—C18A—C17A	146.3 (2)	C20B—C21B—C22B—C17B	55.4 (3)
C14A—C13A—C18A—C17A	−39.1 (3)	C16B—C17B—C22B—C21B	75.1 (3)
C16A—C17A—C18A—C13A	49.3 (2)	C28B—C17B—C22B—C21B	−165.4 (2)
C28A—C17A—C18A—C13A	−70.7 (2)	C18B—C17B—C22B—C21B	−46.5 (3)
C22A—C17A—C18A—C13A	171.32 (19)	C21B—C20B—C30B—O31B	21.6 (3)
C16A—C17A—C18A—C19A	−76.3 (2)	C19B—C20B—C30B—O31B	142.0 (2)
C28A—C17A—C18A—C19A	163.7 (2)	C29B—C20B—C30B—O31B	−98.1 (3)
C22A—C17A—C18A—C19A	45.7 (3)	C21B—C20B—C30B—O30B	−161.2 (2)
C13A—C18A—C19A—C20A	−179.30 (19)	C19B—C20B—C30B—O30B	−40.8 (3)
C17A—C18A—C19A—C20A	−52.2 (3)	C29B—C20B—C30B—O30B	79.1 (3)
C18A—C19A—C20A—C30A	−64.9 (3)	C2A—C3A—O1'—C1'	90.1 (3)
C18A—C19A—C20A—C21A	56.5 (3)	C4A—C3A—O1'—C1'	−145.3 (3)
C18A—C19A—C20A—C29A	178.0 (2)	C2A—C3A—O1'—C1C	118.5 (13)
C30A—C20A—C21A—C22A	64.5 (3)	C4A—C3A—O1'—C1C	−116.9 (13)
C19A—C20A—C21A—C22A	−57.6 (3)	C1C—O1'—C1'—O2'	−114 (2)
C29A—C20A—C21A—C22A	−177.7 (2)	C3A—O1'—C1'—O2'	−10.1 (6)
C20A—C21A—C22A—C17A	55.3 (3)	C1C—O1'—C1'—C2'	64 (2)
C16A—C17A—C22A—C21A	73.7 (3)	C3A—O1'—C1'—C2'	167.6 (4)
C28A—C17A—C22A—C21A	−165.8 (2)	O2'—C1'—C2'—C3'	−31.0 (8)
C18A—C17A—C22A—C21A	−47.7 (3)	O1'—C1'—C2'—C3'	151.4 (4)
C21A—C20A—C30A—O31A	19.7 (3)	C1'—C2'—C3'—C4'	−102.6 (5)
C19A—C20A—C30A—O31A	140.3 (2)	C2'—C3'—C4'—O4'	−71.9 (6)
C29A—C20A—C30A—O31A	−101.0 (3)	C2'—C3'—C4'—O3'	111.4 (5)
C21A—C20A—C30A—O30A	−163.7 (2)	C1'—O1'—C1C—O2C	113 (4)
C19A—C20A—C30A—O30A	−43.2 (3)	C3A—O1'—C1C—O2C	23 (3)
C29A—C20A—C30A—O30A	75.5 (3)	C1'—O1'—C1C—C2C	−67 (2)
C10B—C1B—C2B—C3B	−57.9 (3)	C3A—O1'—C1C—C2C	−157.9 (17)
C1B—C2B—C3B—O1"	−179.78 (18)	O2C—C1C—C2C—C3C	−101 (4)
C1B—C2B—C3B—C4B	59.0 (3)	O1'—C1C—C2C—C3C	79 (4)
O1"—C3B—C4B—C24B	70.7 (2)	C1C—C2C—C3C—C4C	−154 (3)
C2B—C3B—C4B—C24B	−170.2 (2)	C2C—C3C—C4C—O4C	−9 (5)
O1"—C3B—C4B—C23B	−46.9 (2)	C2C—C3C—C4C—O3C	−177 (3)
C2B—C3B—C4B—C23B	72.2 (2)	C2B—C3B—O1"—C1"	120.9 (2)
O1"—C3B—C4B—C5B	−173.10 (17)	C4B—C3B—O1"—C1"	−115.3 (2)
C2B—C3B—C4B—C5B	−54.1 (2)	C3B—O1"—C1"—O2"	15.6 (4)
C24B—C4B—C5B—C6B	−61.6 (2)	C3B—O1"—C1"—C2"	−164.5 (2)
C3B—C4B—C5B—C6B	−176.89 (19)	O2"—C1"—C2"—C3"	−103.3 (4)
C23B—C4B—C5B—C6B	58.9 (3)	O1"—C1"—C2"—C3"	76.9 (3)
C24B—C4B—C5B—C10B	167.92 (19)	C1"—C2"—C3"—C4"	−163.3 (3)
C3B—C4B—C5B—C10B	52.7 (2)	C2"—C3"—C4"—O4"	−1.1 (4)
C23B—C4B—C5B—C10B	−71.5 (3)	C2"—C3"—C4"—O3"	177.5 (3)
C10B—C5B—C6B—C7B	−65.1 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O30A—H30A···O4′^i	0.84	1.85	2.686 (4)	172
O30A—H30A···O4C^i	0.84	1.83	2.650 (18)	166
O30B—H30B···O4"^ii	0.84	1.85	2.686 (3)	173
O3′—H3′···O31A^iii	0.84	1.85	2.677 (4)	169
O3C—H3C···O31A^iii	0.84	1.53	2.34 (2)	160
O3"—H3"···O31B^iv	0.84	1.77	2.577 (3)	161

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

(CBX_2) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6 b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid propionic acid solvate

Crystal data

c34H50O7·C3H6O2	F(000) = 700
Mr = 644.81	Dx = 1.237 Mg m^−3
Monoclinic, P21	Cu Kα radiation, λ = 1.54184 Å
a = 13.0640 (3) Å	Cell parameters from 8500 reflections
b = 7.3190 (2) Å	θ = 2.4–76.0°
c = 18.6170 (4) Å	µ = 0.71 mm^−1
β = 103.515 (2)°	T = 130 K
V = 1730.78 (7) Å^3	Needle, colourless
Z = 2	0.4 × 0.1 × 0.05 mm

Data collection

SuperNova, Dual, Cu at zero, Atlas diffractometer	6691 independent reflections
Radiation source: sealed X-ray tube	6406 reflections with I > 2σ(I)
Detector resolution: 5.1996 pixels mm^-1	Rint = 0.044
ω scans	θmax = 76.7°, θmin = 3.5°
Absorption correction: multi-scan CrysAlis PRO, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −16→15
Tmin = 0.651, Tmax = 1.000	k = −9→9
13386 measured reflections	l = −10→23

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)] = 0.038	H-atom parameters constrained
wR(F^2) = 0.099	w = 1/[σ^2(Fo^2) + (0.0534P)^2 + 0.1369P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max < 0.001
6691 reflections	Δρmax = 0.18 e Å^−3
423 parameters	Δρmin = −0.21 e Å^−3
1 restraint	Absolute structure: Flack x determined using 2582 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.14 (10)

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
C1	0.71220 (17)	0.4693 (3)	0.49645 (10)	0.0165 (4)
H1A	0.6719	0.3927	0.4557	0.020*
H1B	0.7865	0.4283	0.5074	0.020*
C2	0.66850 (17)	0.4416 (3)	0.56484 (11)	0.0191 (4)
H2A	0.5923	0.4702	0.5525	0.023*
H2B	0.6769	0.3118	0.5801	0.023*
C3	0.72385 (17)	0.5613 (3)	0.62873 (11)	0.0164 (4)
H3	0.7976	0.5165	0.6475	0.020*
C4	0.72627 (16)	0.7659 (3)	0.61123 (10)	0.0156 (4)
C5	0.76652 (15)	0.7848 (3)	0.53861 (10)	0.0143 (4)
H5	0.8392	0.7321	0.5512	0.017*
C6	0.78141 (17)	0.9821 (3)	0.51707 (11)	0.0178 (4)
H6A	0.8168	1.0520	0.5615	0.021*
H6B	0.7118	1.0386	0.4968	0.021*
C7	0.84765 (17)	0.9911 (3)	0.45925 (11)	0.0180 (4)
H7A	0.9185	0.9408	0.4810	0.022*
H7B	0.8564	1.1207	0.4466	0.022*
C8	0.79884 (15)	0.8854 (3)	0.38803 (11)	0.0146 (4)
C9	0.76833 (15)	0.6889 (3)	0.40874 (11)	0.0142 (4)
H9	0.8372	0.6267	0.4292	0.017*
C10	0.70648 (15)	0.6709 (3)	0.47110 (10)	0.0138 (4)
C11	0.71981 (17)	0.5838 (3)	0.33795 (11)	0.0175 (4)
O11	0.65002 (14)	0.4694 (3)	0.33399 (8)	0.0258 (4)
C12	0.75957 (17)	0.6240 (3)	0.27271 (11)	0.0185 (4)
H12	0.7337	0.5523	0.2298	0.022*
C13	0.82967 (15)	0.7544 (3)	0.26892 (10)	0.0147 (4)
C14	0.88072 (15)	0.8670 (3)	0.33683 (10)	0.0143 (4)
C15	0.91666 (17)	1.0585 (3)	0.31591 (11)	0.0187 (4)
H15A	0.8564	1.1439	0.3095	0.022*
H15B	0.9727	1.1043	0.3574	0.022*
C16	0.95812 (17)	1.0605 (3)	0.24513 (11)	0.0190 (4)
H16A	0.9739	1.1881	0.2336	0.023*
H16B	1.0247	0.9903	0.2538	0.023*
C17	0.87961 (16)	0.9790 (3)	0.17867 (11)	0.0169 (4)
C18	0.86050 (15)	0.7774 (3)	0.19552 (10)	0.0153 (4)
H18	0.7994	0.7345	0.1561	0.018*
C19	0.95381 (16)	0.6508 (3)	0.19296 (11)	0.0173 (4)
H19A	1.0149	0.6847	0.2332	0.021*
H19B	0.9344	0.5231	0.2014	0.021*
C20	0.98547 (17)	0.6625 (3)	0.11867 (11)	0.0171 (4)
C21	1.01169 (17)	0.8616 (3)	0.10539 (11)	0.0200 (4)
H21A	1.0744	0.8992	0.1436	0.024*
H21B	1.0293	0.8717	0.0566	0.024*
C22	0.92105 (18)	0.9906 (3)	0.10755 (11)	0.0201 (4)
H22A	0.8622	0.9639	0.0647	0.024*
H22B	0.9444	1.1175	0.1020	0.024*
C23	0.61920 (17)	0.8570 (3)	0.60843 (12)	0.0218 (4)
H23A	0.5628	0.7812	0.5792	0.033*
H23B	0.6176	0.9780	0.5856	0.033*
H23C	0.6091	0.8699	0.6587	0.033*
C24	0.80699 (18)	0.8553 (3)	0.67543 (11)	0.0220 (4)
H24A	0.7956	0.8108	0.7226	0.033*
H24B	0.7983	0.9884	0.6729	0.033*
H24C	0.8784	0.8237	0.6716	0.033*
C25	0.58997 (16)	0.7281 (3)	0.44330 (11)	0.0188 (4)
H25A	0.5662	0.6993	0.3906	0.028*
H25B	0.5832	0.8598	0.4507	0.028*
H25C	0.5467	0.6615	0.4710	0.028*
C26	0.70027 (17)	0.9910 (3)	0.34657 (11)	0.0198 (4)
H26A	0.6505	1.0022	0.3784	0.030*
H26B	0.6668	0.9248	0.3014	0.030*
H26C	0.7210	1.1131	0.3336	0.030*
C27	0.98213 (16)	0.7616 (3)	0.37537 (11)	0.0190 (4)
H27A	0.9656	0.6317	0.3786	0.029*
H27B	1.0091	0.8107	0.4252	0.029*
H27C	1.0356	0.7759	0.3466	0.029*
C28	0.77475 (18)	1.0834 (3)	0.16379 (12)	0.0217 (4)
H28A	0.7423	1.0680	0.2058	0.033*
H28B	0.7274	1.0353	0.1190	0.033*
H28C	0.7877	1.2135	0.1571	0.033*
C29	1.08106 (18)	0.5377 (3)	0.12018 (12)	0.0228 (4)
H29A	1.0624	0.4110	0.1284	0.034*
H29B	1.1401	0.5762	0.1602	0.034*
H29C	1.1014	0.5466	0.0729	0.034*
C30	0.89743 (17)	0.5869 (3)	0.05751 (11)	0.0175 (4)
O30	0.88556 (13)	0.6683 (2)	−0.00684 (8)	0.0217 (3)
H30	0.8390	0.6138	−0.0383	0.033*
O31	0.84587 (14)	0.4532 (3)	0.06703 (8)	0.0255 (4)
C1'	0.68610 (17)	0.3916 (3)	0.73001 (11)	0.0184 (4)
C2'	0.59810 (17)	0.3630 (4)	0.76891 (11)	0.0228 (4)
H2'1	0.5386	0.3024	0.7344	0.027*
H2'2	0.5732	0.4838	0.7817	0.027*
C3'	0.62946 (18)	0.2488 (3)	0.83887 (12)	0.0235 (4)
H3'1	0.5653	0.2146	0.8554	0.028*
H3'2	0.6634	0.1348	0.8277	0.028*
C4'	0.70331 (17)	0.3477 (3)	0.90010 (11)	0.0196 (4)
O1'	0.66621 (13)	0.5401 (2)	0.68668 (8)	0.0200 (3)
O2'	0.76105 (13)	0.2931 (2)	0.73419 (9)	0.0250 (3)
O3'	0.72088 (15)	0.2603 (3)	0.96370 (8)	0.0288 (4)
H3'	0.7621	0.3219	0.9961	0.043*
O4'	0.74336 (12)	0.4942 (2)	0.89145 (8)	0.0217 (3)
O1P1	0.53794 (17)	0.2812 (3)	0.21445 (10)	0.0368 (5)
H1P1	0.5793	0.3448	0.2460	0.055*
O2P1	0.57386 (16)	0.4892 (3)	0.13661 (10)	0.0378 (5)
C1P1	0.53233 (18)	0.3495 (4)	0.14737 (13)	0.0247 (5)
C2P1	0.4664 (3)	0.2321 (5)	0.08799 (15)	0.0435 (7)
H2P1	0.3976	0.2098	0.1001	0.052*
H2P2	0.5017	0.1125	0.0878	0.052*
C3P1	0.4475 (3)	0.3137 (5)	0.01191 (16)	0.0512 (9)
H3P1	0.4092	0.4292	0.0108	0.077*
H3P2	0.4058	0.2287	−0.0240	0.077*
H3P3	0.5152	0.3364	−0.0007	0.077*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0232 (10)	0.0128 (9)	0.0150 (8)	−0.0019 (8)	0.0076 (7)	−0.0007 (7)
C2	0.0258 (10)	0.0155 (10)	0.0182 (9)	−0.0032 (8)	0.0096 (8)	0.0002 (8)
C3	0.0207 (9)	0.0166 (10)	0.0134 (8)	0.0027 (8)	0.0070 (7)	0.0006 (7)
C4	0.0187 (9)	0.0136 (9)	0.0145 (8)	0.0017 (8)	0.0040 (7)	−0.0012 (7)
C5	0.0145 (8)	0.0127 (9)	0.0151 (9)	0.0005 (7)	0.0025 (7)	−0.0016 (7)
C6	0.0229 (10)	0.0131 (9)	0.0178 (9)	−0.0014 (8)	0.0055 (7)	−0.0037 (8)
C7	0.0212 (10)	0.0147 (9)	0.0190 (9)	−0.0061 (8)	0.0066 (8)	−0.0033 (8)
C8	0.0159 (8)	0.0112 (9)	0.0168 (9)	−0.0017 (7)	0.0037 (7)	−0.0003 (7)
C9	0.0153 (8)	0.0116 (9)	0.0160 (9)	−0.0019 (7)	0.0043 (7)	−0.0017 (7)
C10	0.0143 (8)	0.0127 (9)	0.0143 (8)	−0.0008 (7)	0.0034 (7)	−0.0009 (7)
C11	0.0205 (10)	0.0152 (10)	0.0174 (9)	−0.0055 (8)	0.0058 (7)	−0.0013 (8)
O11	0.0331 (8)	0.0262 (9)	0.0195 (7)	−0.0177 (8)	0.0090 (6)	−0.0055 (6)
C12	0.0229 (10)	0.0181 (10)	0.0149 (9)	−0.0075 (8)	0.0053 (7)	−0.0035 (7)
C13	0.0157 (8)	0.0131 (9)	0.0148 (9)	0.0007 (7)	0.0022 (7)	0.0006 (7)
C14	0.0154 (8)	0.0121 (9)	0.0152 (8)	−0.0028 (7)	0.0029 (7)	−0.0002 (7)
C15	0.0235 (10)	0.0143 (9)	0.0187 (9)	−0.0062 (8)	0.0058 (8)	−0.0016 (8)
C16	0.0231 (10)	0.0144 (9)	0.0203 (10)	−0.0061 (8)	0.0066 (8)	−0.0008 (8)
C17	0.0207 (10)	0.0125 (9)	0.0179 (9)	−0.0011 (8)	0.0055 (7)	0.0018 (7)
C18	0.0177 (9)	0.0132 (9)	0.0153 (8)	−0.0033 (8)	0.0042 (7)	−0.0004 (7)
C19	0.0211 (9)	0.0152 (9)	0.0156 (9)	−0.0007 (8)	0.0044 (7)	0.0012 (7)
C20	0.0206 (9)	0.0161 (10)	0.0160 (9)	−0.0032 (8)	0.0070 (7)	−0.0015 (7)
C21	0.0230 (9)	0.0202 (11)	0.0184 (9)	−0.0057 (9)	0.0080 (8)	0.0002 (8)
C22	0.0260 (10)	0.0164 (10)	0.0182 (9)	−0.0043 (9)	0.0059 (8)	0.0032 (8)
C23	0.0235 (10)	0.0200 (11)	0.0235 (10)	0.0076 (9)	0.0089 (8)	0.0009 (8)
C24	0.0284 (10)	0.0203 (10)	0.0166 (9)	−0.0008 (9)	0.0035 (8)	−0.0038 (8)
C25	0.0154 (9)	0.0225 (10)	0.0179 (9)	−0.0004 (8)	0.0023 (7)	0.0011 (8)
C26	0.0207 (10)	0.0172 (10)	0.0220 (9)	0.0033 (8)	0.0059 (8)	0.0037 (8)
C27	0.0155 (9)	0.0238 (11)	0.0176 (9)	−0.0011 (8)	0.0035 (7)	0.0012 (8)
C28	0.0243 (10)	0.0186 (10)	0.0225 (10)	0.0024 (9)	0.0061 (8)	0.0040 (8)
C29	0.0224 (10)	0.0242 (11)	0.0225 (10)	0.0009 (9)	0.0070 (8)	−0.0013 (8)
C30	0.0216 (10)	0.0166 (10)	0.0168 (9)	−0.0005 (8)	0.0095 (8)	0.0001 (8)
O30	0.0303 (8)	0.0195 (8)	0.0147 (6)	−0.0059 (7)	0.0042 (6)	0.0014 (6)
O31	0.0320 (8)	0.0260 (9)	0.0173 (7)	−0.0128 (7)	0.0036 (6)	0.0027 (6)
C1'	0.0247 (10)	0.0177 (10)	0.0121 (8)	−0.0004 (8)	0.0028 (7)	−0.0010 (7)
C2'	0.0215 (10)	0.0294 (12)	0.0175 (9)	−0.0035 (9)	0.0048 (8)	0.0000 (9)
C3'	0.0264 (10)	0.0254 (11)	0.0191 (10)	−0.0069 (9)	0.0063 (8)	0.0003 (9)
C4'	0.0200 (9)	0.0225 (11)	0.0174 (9)	−0.0003 (8)	0.0064 (7)	0.0012 (8)
O1'	0.0263 (7)	0.0199 (8)	0.0166 (7)	0.0065 (6)	0.0104 (6)	0.0038 (6)
O2'	0.0298 (8)	0.0228 (8)	0.0236 (7)	0.0073 (7)	0.0084 (6)	0.0055 (6)
O3'	0.0383 (9)	0.0297 (10)	0.0158 (7)	−0.0132 (8)	0.0009 (6)	0.0039 (7)
O4'	0.0239 (7)	0.0223 (8)	0.0184 (7)	−0.0034 (7)	0.0039 (6)	0.0024 (6)
O1P1	0.0479 (11)	0.0356 (11)	0.0241 (8)	−0.0204 (9)	0.0024 (7)	−0.0032 (8)
O2P1	0.0392 (10)	0.0349 (11)	0.0345 (9)	−0.0152 (9)	−0.0015 (8)	0.0060 (8)
C1P1	0.0226 (10)	0.0230 (11)	0.0273 (11)	−0.0004 (9)	0.0034 (8)	−0.0007 (9)
C2P1	0.0574 (18)	0.0368 (15)	0.0309 (14)	−0.0167 (15)	−0.0005 (12)	−0.0046 (12)
C3P1	0.070 (2)	0.047 (2)	0.0290 (13)	−0.0039 (17)	−0.0042 (13)	−0.0038 (13)

Geometric parameters (Å, º)

C1—C2	1.526 (3)	C20—C29	1.542 (3)
C1—C10	1.546 (3)	C21—C22	1.522 (3)
C1—H1A	0.9900	C21—H21A	0.9900
C1—H1B	0.9900	C21—H21B	0.9900
C2—C3	1.518 (3)	C22—H22A	0.9900
C2—H2A	0.9900	C22—H22B	0.9900
C2—H2B	0.9900	C23—H23A	0.9800
C3—O1'	1.461 (2)	C23—H23B	0.9800
C3—C4	1.535 (3)	C23—H23C	0.9800
C3—H3	1.0000	C24—H24A	0.9800
C4—C23	1.539 (3)	C24—H24B	0.9800
C4—C24	1.543 (3)	C24—H24C	0.9800
C4—C5	1.567 (3)	C25—H25A	0.9800
C5—C6	1.523 (3)	C25—H25B	0.9800
C5—C10	1.558 (3)	C25—H25C	0.9800
C5—H5	1.0000	C26—H26A	0.9800
C6—C7	1.532 (3)	C26—H26B	0.9800
C6—H6A	0.9900	C26—H26C	0.9800
C6—H6B	0.9900	C27—H27A	0.9800
C7—C8	1.539 (3)	C27—H27B	0.9800
C7—H7A	0.9900	C27—H27C	0.9800
C7—H7B	0.9900	C28—H28A	0.9800
C8—C26	1.545 (3)	C28—H28B	0.9800
C8—C9	1.564 (3)	C28—H28C	0.9800
C8—C14	1.596 (3)	C29—H29A	0.9800
C9—C11	1.530 (3)	C29—H29B	0.9800
C9—C10	1.567 (3)	C29—H29C	0.9800
C9—H9	1.0000	C30—O31	1.224 (3)
C10—C25	1.546 (3)	C30—O30	1.314 (3)
C11—O11	1.228 (3)	O30—H30	0.8400
C11—C12	1.458 (3)	C1'—O2'	1.204 (3)
C12—C13	1.336 (3)	C1'—O1'	1.342 (3)
C12—H12	0.9500	C1'—C2'	1.510 (3)
C13—C18	1.522 (3)	C2'—C3'	1.521 (3)
C13—C14	1.526 (3)	C2'—H2'1	0.9900
C14—C27	1.556 (3)	C2'—H2'2	0.9900
C14—C15	1.557 (3)	C3'—C4'	1.497 (3)
C15—C16	1.537 (3)	C3'—H3'1	0.9900
C15—H15A	0.9900	C3'—H3'2	0.9900
C15—H15B	0.9900	C4'—O4'	1.220 (3)
C16—C17	1.532 (3)	C4'—O3'	1.318 (3)
C16—H16A	0.9900	O3'—H3'	0.8400
C16—H16B	0.9900	O1P1—C1P1	1.331 (3)
C17—C28	1.536 (3)	O1P1—H1P1	0.8400
C17—C18	1.541 (3)	O2P1—C1P1	1.196 (3)
C17—C22	1.545 (3)	C1P1—C2P1	1.502 (4)
C18—C19	1.541 (3)	C2P1—C3P1	1.504 (4)
C18—H18	1.0000	C2P1—H2P1	0.9900
C19—C20	1.536 (3)	C2P1—H2P2	0.9900
C19—H19A	0.9900	C3P1—H3P1	0.9800
C19—H19B	0.9900	C3P1—H3P2	0.9800
C20—C30	1.521 (3)	C3P1—H3P3	0.9800
C20—C21	1.530 (3)
C2—C1—C10	112.41 (17)	C18—C19—H19B	109.2
C2—C1—H1A	109.1	H19A—C19—H19B	107.9
C10—C1—H1A	109.1	C30—C20—C21	112.59 (18)
C2—C1—H1B	109.1	C30—C20—C19	109.76 (17)
C10—C1—H1B	109.1	C21—C20—C19	108.44 (17)
H1A—C1—H1B	107.9	C30—C20—C29	105.40 (17)
C3—C2—C1	111.98 (17)	C21—C20—C29	110.87 (18)
C3—C2—H2A	109.2	C19—C20—C29	109.75 (17)
C1—C2—H2A	109.2	C22—C21—C20	112.43 (17)
C3—C2—H2B	109.2	C22—C21—H21A	109.1
C1—C2—H2B	109.2	C20—C21—H21A	109.1
H2A—C2—H2B	107.9	C22—C21—H21B	109.1
O1'—C3—C2	106.49 (17)	C20—C21—H21B	109.1
O1'—C3—C4	107.46 (16)	H21A—C21—H21B	107.9
C2—C3—C4	115.27 (17)	C21—C22—C17	114.77 (17)
O1'—C3—H3	109.2	C21—C22—H22A	108.6
C2—C3—H3	109.2	C17—C22—H22A	108.6
C4—C3—H3	109.2	C21—C22—H22B	108.6
C3—C4—C23	111.49 (18)	C17—C22—H22B	108.6
C3—C4—C24	107.09 (17)	H22A—C22—H22B	107.6
C23—C4—C24	107.08 (18)	C4—C23—H23A	109.5
C3—C4—C5	107.26 (16)	C4—C23—H23B	109.5
C23—C4—C5	114.71 (16)	H23A—C23—H23B	109.5
C24—C4—C5	108.94 (17)	C4—C23—H23C	109.5
C6—C5—C10	111.46 (15)	H23A—C23—H23C	109.5
C6—C5—C4	113.57 (16)	H23B—C23—H23C	109.5
C10—C5—C4	116.20 (16)	C4—C24—H24A	109.5
C6—C5—H5	104.8	C4—C24—H24B	109.5
C10—C5—H5	104.8	H24A—C24—H24B	109.5
C4—C5—H5	104.8	C4—C24—H24C	109.5
C5—C6—C7	110.72 (17)	H24A—C24—H24C	109.5
C5—C6—H6A	109.5	H24B—C24—H24C	109.5
C7—C6—H6A	109.5	C10—C25—H25A	109.5
C5—C6—H6B	109.5	C10—C25—H25B	109.5
C7—C6—H6B	109.5	H25A—C25—H25B	109.5
H6A—C6—H6B	108.1	C10—C25—H25C	109.5
C6—C7—C8	113.28 (17)	H25A—C25—H25C	109.5
C6—C7—H7A	108.9	H25B—C25—H25C	109.5
C8—C7—H7A	108.9	C8—C26—H26A	109.5
C6—C7—H7B	108.9	C8—C26—H26B	109.5
C8—C7—H7B	108.9	H26A—C26—H26B	109.5
H7A—C7—H7B	107.7	C8—C26—H26C	109.5
C7—C8—C26	107.93 (17)	H26A—C26—H26C	109.5
C7—C8—C9	109.16 (16)	H26B—C26—H26C	109.5
C26—C8—C9	110.64 (16)	C14—C27—H27A	109.5
C7—C8—C14	110.87 (15)	C14—C27—H27B	109.5
C26—C8—C14	109.90 (16)	H27A—C27—H27B	109.5
C9—C8—C14	108.34 (15)	C14—C27—H27C	109.5
C11—C9—C8	109.13 (16)	H27A—C27—H27C	109.5
C11—C9—C10	114.49 (16)	H27B—C27—H27C	109.5
C8—C9—C10	117.69 (16)	C17—C28—H28A	109.5
C11—C9—H9	104.7	C17—C28—H28B	109.5
C8—C9—H9	104.7	H28A—C28—H28B	109.5
C10—C9—H9	104.7	C17—C28—H28C	109.5
C1—C10—C25	109.52 (17)	H28A—C28—H28C	109.5
C1—C10—C5	106.55 (15)	H28B—C28—H28C	109.5
C25—C10—C5	113.31 (16)	C20—C29—H29A	109.5
C1—C10—C9	108.04 (15)	C20—C29—H29B	109.5
C25—C10—C9	111.53 (15)	H29A—C29—H29B	109.5
C5—C10—C9	107.64 (15)	C20—C29—H29C	109.5
O11—C11—C12	119.45 (19)	H29A—C29—H29C	109.5
O11—C11—C9	123.17 (18)	H29B—C29—H29C	109.5
C12—C11—C9	117.38 (18)	O31—C30—O30	122.9 (2)
C13—C12—C11	124.75 (19)	O31—C30—C20	121.86 (19)
C13—C12—H12	117.6	O30—C30—C20	115.15 (18)
C11—C12—H12	117.6	C30—O30—H30	109.5
C12—C13—C18	117.06 (18)	O2'—C1'—O1'	124.3 (2)
C12—C13—C14	120.96 (18)	O2'—C1'—C2'	125.8 (2)
C18—C13—C14	121.88 (17)	O1'—C1'—C2'	109.79 (19)
C13—C14—C27	105.92 (17)	C1'—C2'—C3'	113.83 (19)
C13—C14—C15	112.22 (16)	C1'—C2'—H2'1	108.8
C27—C14—C15	106.74 (16)	C3'—C2'—H2'1	108.8
C13—C14—C8	108.43 (15)	C1'—C2'—H2'2	108.8
C27—C14—C8	112.55 (15)	C3'—C2'—H2'2	108.8
C15—C14—C8	110.92 (16)	H2'1—C2'—H2'2	107.7
C16—C15—C14	114.23 (17)	C4'—C3'—C2'	112.5 (2)
C16—C15—H15A	108.7	C4'—C3'—H3'1	109.1
C14—C15—H15A	108.7	C2'—C3'—H3'1	109.1
C16—C15—H15B	108.7	C4'—C3'—H3'2	109.1
C14—C15—H15B	108.7	C2'—C3'—H3'2	109.1
H15A—C15—H15B	107.6	H3'1—C3'—H3'2	107.8
C17—C16—C15	112.65 (17)	O4'—C4'—O3'	123.7 (2)
C17—C16—H16A	109.1	O4'—C4'—C3'	123.0 (2)
C15—C16—H16A	109.1	O3'—C4'—C3'	113.3 (2)
C17—C16—H16B	109.1	C1'—O1'—C3	117.97 (17)
C15—C16—H16B	109.1	C4'—O3'—H3'	109.5
H16A—C16—H16B	107.8	C1P1—O1P1—H1P1	109.5
C16—C17—C28	110.64 (18)	O2P1—C1P1—O1P1	123.4 (2)
C16—C17—C18	108.57 (16)	O2P1—C1P1—C2P1	124.7 (2)
C28—C17—C18	109.44 (17)	O1P1—C1P1—C2P1	111.9 (2)
C16—C17—C22	111.60 (17)	C1P1—C2P1—C3P1	114.0 (3)
C28—C17—C22	107.12 (16)	C1P1—C2P1—H2P1	108.8
C18—C17—C22	109.45 (17)	C3P1—C2P1—H2P1	108.8
C13—C18—C19	109.80 (16)	C1P1—C2P1—H2P2	108.8
C13—C18—C17	112.23 (17)	C3P1—C2P1—H2P2	108.8
C19—C18—C17	113.74 (16)	H2P1—C2P1—H2P2	107.7
C13—C18—H18	106.9	C2P1—C3P1—H3P1	109.5
C19—C18—H18	106.9	C2P1—C3P1—H3P2	109.5
C17—C18—H18	106.9	H3P1—C3P1—H3P2	109.5
C20—C19—C18	112.08 (17)	C2P1—C3P1—H3P3	109.5
C20—C19—H19A	109.2	H3P1—C3P1—H3P3	109.5
C18—C19—H19A	109.2	H3P2—C3P1—H3P3	109.5
C20—C19—H19B	109.2
C10—C1—C2—C3	−56.4 (2)	C7—C8—C14—C13	177.62 (17)
C1—C2—C3—O1'	172.70 (16)	C26—C8—C14—C13	−63.1 (2)
C1—C2—C3—C4	53.6 (2)	C9—C8—C14—C13	57.86 (19)
O1'—C3—C4—C23	−42.0 (2)	C7—C8—C14—C27	60.8 (2)
C2—C3—C4—C23	76.6 (2)	C26—C8—C14—C27	−179.97 (18)
O1'—C3—C4—C24	74.9 (2)	C9—C8—C14—C27	−59.0 (2)
C2—C3—C4—C24	−166.62 (17)	C7—C8—C14—C15	−58.7 (2)
O1'—C3—C4—C5	−168.33 (15)	C26—C8—C14—C15	60.5 (2)
C2—C3—C4—C5	−49.8 (2)	C9—C8—C14—C15	−178.49 (15)
C3—C4—C5—C6	−175.54 (17)	C13—C14—C15—C16	−35.6 (2)
C23—C4—C5—C6	60.0 (2)	C27—C14—C15—C16	80.1 (2)
C24—C4—C5—C6	−59.9 (2)	C8—C14—C15—C16	−157.00 (17)
C3—C4—C5—C10	53.2 (2)	C14—C15—C16—C17	54.3 (2)
C23—C4—C5—C10	−71.2 (2)	C15—C16—C17—C28	58.2 (2)
C24—C4—C5—C10	168.80 (17)	C15—C16—C17—C18	−61.9 (2)
C10—C5—C6—C7	−61.7 (2)	C15—C16—C17—C22	177.42 (18)
C4—C5—C6—C7	164.72 (16)	C12—C13—C18—C19	−88.3 (2)
C5—C6—C7—C8	59.0 (2)	C14—C13—C18—C19	88.3 (2)
C6—C7—C8—C26	70.6 (2)	C12—C13—C18—C17	144.2 (2)
C6—C7—C8—C9	−49.7 (2)	C14—C13—C18—C17	−39.3 (3)
C6—C7—C8—C14	−169.01 (16)	C16—C17—C18—C13	52.4 (2)
C7—C8—C9—C11	179.99 (16)	C28—C17—C18—C13	−68.4 (2)
C26—C8—C9—C11	61.4 (2)	C22—C17—C18—C13	174.47 (16)
C14—C8—C9—C11	−59.2 (2)	C16—C17—C18—C19	−73.0 (2)
C7—C8—C9—C10	47.3 (2)	C28—C17—C18—C19	166.17 (16)
C26—C8—C9—C10	−71.3 (2)	C22—C17—C18—C19	49.1 (2)
C14—C8—C9—C10	168.16 (15)	C13—C18—C19—C20	177.67 (17)
C2—C1—C10—C25	−66.8 (2)	C17—C18—C19—C20	−55.6 (2)
C2—C1—C10—C5	56.1 (2)	C18—C19—C20—C30	−66.3 (2)
C2—C1—C10—C9	171.52 (16)	C18—C19—C20—C21	57.1 (2)
C6—C5—C10—C1	170.99 (16)	C18—C19—C20—C29	178.30 (17)
C4—C5—C10—C1	−56.8 (2)	C30—C20—C21—C22	65.2 (2)
C6—C5—C10—C25	−68.5 (2)	C19—C20—C21—C22	−56.4 (2)
C4—C5—C10—C25	63.7 (2)	C29—C20—C21—C22	−176.99 (16)
C6—C5—C10—C9	55.3 (2)	C20—C21—C22—C17	54.5 (2)
C4—C5—C10—C9	−172.46 (16)	C16—C17—C22—C21	71.4 (2)
C11—C9—C10—C1	65.1 (2)	C28—C17—C22—C21	−167.37 (18)
C8—C9—C10—C1	−164.67 (16)	C18—C17—C22—C21	−48.8 (2)
C11—C9—C10—C25	−55.3 (2)	C21—C20—C30—O31	−159.3 (2)
C8—C9—C10—C25	74.9 (2)	C19—C20—C30—O31	−38.4 (3)
C11—C9—C10—C5	179.81 (17)	C29—C20—C30—O31	79.8 (2)
C8—C9—C10—C5	−50.0 (2)	C21—C20—C30—O30	24.8 (3)
C8—C9—C11—O11	−146.8 (2)	C19—C20—C30—O30	145.66 (19)
C10—C9—C11—O11	−12.5 (3)	C29—C20—C30—O30	−96.2 (2)
C8—C9—C11—C12	33.2 (2)	O2'—C1'—C2'—C3'	24.9 (3)
C10—C9—C11—C12	167.49 (18)	O1'—C1'—C2'—C3'	−158.08 (19)
O11—C11—C12—C13	175.0 (2)	C1'—C2'—C3'—C4'	70.3 (3)
C9—C11—C12—C13	−4.9 (3)	C2'—C3'—C4'—O4'	−8.4 (3)
C11—C12—C13—C18	−179.2 (2)	C2'—C3'—C4'—O3'	171.96 (19)
C11—C12—C13—C14	4.2 (3)	O2'—C1'—O1'—C3	14.8 (3)
C12—C13—C14—C27	90.0 (2)	C2'—C1'—O1'—C3	−162.32 (17)
C18—C13—C14—C27	−86.4 (2)	C2—C3—O1'—C1'	80.5 (2)
C12—C13—C14—C15	−153.9 (2)	C4—C3—O1'—C1'	−155.45 (18)
C18—C13—C14—C15	29.7 (3)	O2P1—C1P1—C2P1—C3P1	−5.4 (5)
C12—C13—C14—C8	−31.0 (3)	O1P1—C1P1—C2P1—C3P1	173.5 (3)
C18—C13—C14—C8	152.58 (18)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O30—H30···O4′^i	0.84	1.81	2.649 (2)	177
O3′—H3′···O31^ii	0.84	1.79	2.625 (2)	178
O1P1—H1P1···O11	0.84	1.91	2.733 (2)	165

Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1.

(CBX_3) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6 b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid dimethoxyethan solvate

Crystal data

C34H50O7·C4H10O2	Dx = 1.235 Mg m^−3
Mr = 660.86	Cu Kα radiation, λ = 1.54184 Å
Orthorhombic, P212121	Cell parameters from 6575 reflections
a = 7.2834 (2) Å	θ = 2.1–75.5°
b = 11.6425 (3) Å	µ = 0.70 mm^−1
c = 41.9069 (15) Å	T = 130 K
V = 3553.58 (18) Å^3	Plate, colourless
Z = 4	0.4 × 0.2 × 0.01 mm
F(000) = 1440

Data collection

SuperNova, Single source at offset), Atlas diffractometer	6397 independent reflections
Radiation source: sealed X-ray tube	5265 reflections with I > 2σ(I)
Detector resolution: 5.2679 pixels mm^-1	Rint = 0.047
ω scans	θmax = 75.7°, θmin = 2.1°
Absorption correction: multi-scan CrysAlis PRO, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −7→9
Tmin = 0.452, Tmax = 1.000	k = −14→9
14172 measured reflections	l = −51→51

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)] = 0.056	H-atom parameters constrained
wR(F^2) = 0.138	w = 1/[σ^2(Fo^2) + (0.0486P)^2 + 2.8826P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
6397 reflections	Δρmax = 0.35 e Å^−3
433 parameters	Δρmin = −0.29 e Å^−3
0 restraints	Absolute structure: Flack x determined using 1686 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.1 (2)

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
C1	1.0745 (6)	0.8932 (4)	0.64370 (10)	0.0257 (9)
H1A	1.0885	0.9734	0.6511	0.031*
H1B	1.1550	0.8443	0.6570	0.031*
C2	1.1384 (6)	0.8856 (4)	0.60893 (10)	0.0262 (9)
H2A	1.0677	0.9405	0.5957	0.031*
H2B	1.2699	0.9064	0.6075	0.031*
C3	1.1107 (6)	0.7651 (4)	0.59639 (9)	0.0253 (9)
H3	1.1867	0.7110	0.6094	0.030*
C4	0.9103 (6)	0.7250 (4)	0.59728 (10)	0.0249 (9)
C5	0.8511 (5)	0.7356 (3)	0.63299 (9)	0.0212 (8)
H5	0.9399	0.6857	0.6448	0.025*
C6	0.6627 (6)	0.6833 (4)	0.64041 (10)	0.0250 (9)
H6A	0.5645	0.7368	0.6337	0.030*
H6B	0.6474	0.6105	0.6285	0.030*
C7	0.6480 (6)	0.6604 (3)	0.67621 (10)	0.0237 (8)
H7A	0.5264	0.6263	0.6808	0.028*
H7B	0.7427	0.6036	0.6824	0.028*
C8	0.6720 (5)	0.7680 (3)	0.69662 (9)	0.0207 (8)
C9	0.8442 (5)	0.8386 (3)	0.68549 (9)	0.0194 (8)
H9	0.9509	0.7902	0.6922	0.023*
C10	0.8729 (5)	0.8554 (3)	0.64864 (9)	0.0200 (8)
C11	0.8618 (5)	0.9460 (3)	0.70578 (10)	0.0217 (8)
O11	0.9247 (4)	1.0370 (2)	0.69569 (7)	0.0287 (7)
C12	0.8020 (6)	0.9393 (3)	0.73918 (9)	0.0222 (8)
H12	0.8199	1.0050	0.7523	0.027*
C13	0.7235 (5)	0.8463 (3)	0.75252 (9)	0.0189 (8)
C14	0.7031 (6)	0.7360 (3)	0.73328 (9)	0.0216 (8)
C15	0.5461 (6)	0.6582 (3)	0.74533 (10)	0.0218 (8)
H15A	0.4289	0.6851	0.7360	0.026*
H15B	0.5677	0.5789	0.7377	0.026*
C16	0.5284 (6)	0.6568 (3)	0.78175 (10)	0.0224 (8)
H16A	0.4229	0.6078	0.7878	0.027*
H16B	0.6406	0.6224	0.7911	0.027*
C17	0.5009 (5)	0.7769 (4)	0.79570 (10)	0.0226 (8)
C18	0.6718 (5)	0.8517 (3)	0.78785 (9)	0.0195 (8)
H18	0.6383	0.9332	0.7926	0.023*
C19	0.8403 (6)	0.8222 (3)	0.80852 (9)	0.0223 (8)
H19A	0.8895	0.7470	0.8015	0.027*
H19B	0.9366	0.8806	0.8046	0.027*
C20	0.8020 (6)	0.8166 (4)	0.84442 (10)	0.0247 (9)
C21	0.6433 (6)	0.7335 (4)	0.85048 (10)	0.0285 (9)
H21A	0.6795	0.6552	0.8438	0.034*
H21B	0.6148	0.7316	0.8736	0.034*
C22	0.4735 (6)	0.7708 (4)	0.83195 (10)	0.0270 (9)
H22A	0.4348	0.8474	0.8397	0.032*
H22B	0.3726	0.7162	0.8366	0.032*
C23	0.9026 (7)	0.5981 (4)	0.58722 (11)	0.0310 (10)
H23A	0.9679	0.5881	0.5670	0.046*
H23B	0.7743	0.5746	0.5846	0.046*
H23C	0.9608	0.5506	0.6037	0.046*
C24	0.7886 (6)	0.7920 (4)	0.57364 (10)	0.0294 (10)
H24A	0.6590	0.7778	0.5786	0.044*
H24B	0.8149	0.7664	0.5518	0.044*
H24C	0.8145	0.8743	0.5755	0.044*
C25	0.7438 (6)	0.9489 (4)	0.63468 (10)	0.0268 (9)
H25A	0.6259	0.9140	0.6289	0.040*
H25B	0.8003	0.9826	0.6156	0.040*
H25C	0.7237	1.0090	0.6507	0.040*
C26	0.4948 (6)	0.8410 (4)	0.69285 (10)	0.0243 (9)
H26A	0.3889	0.7969	0.7005	0.036*
H26B	0.4772	0.8605	0.6703	0.036*
H26C	0.5064	0.9117	0.7054	0.036*
C27	0.8835 (6)	0.6665 (4)	0.73820 (10)	0.0236 (9)
H27A	0.8840	0.6326	0.7596	0.035*
H27B	0.9893	0.7178	0.7359	0.035*
H27C	0.8908	0.6052	0.7222	0.035*
C28	0.3289 (5)	0.8332 (4)	0.78131 (10)	0.0265 (9)
H28A	0.3050	0.9063	0.7922	0.040*
H28B	0.2233	0.7820	0.7841	0.040*
H28C	0.3488	0.8472	0.7585	0.040*
C29	0.9756 (7)	0.7755 (5)	0.86199 (11)	0.0360 (11)
H29A	1.0123	0.7002	0.8537	0.054*
H29B	0.9499	0.7695	0.8849	0.054*
H29C	1.0752	0.8308	0.8585	0.054*
C30	0.7587 (6)	0.9361 (4)	0.85766 (10)	0.0243 (8)
O30	0.6867 (5)	0.9309 (3)	0.88697 (7)	0.0353 (8)
H30	0.6629	0.9976	0.8934	0.053*
O31	0.7928 (5)	1.0257 (3)	0.84464 (7)	0.0325 (7)
O1'	1.1794 (4)	0.7648 (2)	0.56352 (6)	0.0255 (6)
O2'	1.3629 (4)	0.6110 (3)	0.57219 (7)	0.0294 (7)
O3'	1.3032 (6)	0.4490 (3)	0.47594 (9)	0.0458 (9)
H3'	1.2054	0.4143	0.4715	0.069*
O4'	1.1139 (4)	0.5598 (3)	0.50446 (9)	0.0406 (8)
C1'	1.3066 (6)	0.6883 (3)	0.55524 (10)	0.0243 (9)
C2'	1.3833 (6)	0.7114 (4)	0.52223 (10)	0.0258 (9)
H2'1	1.2908	0.7538	0.5096	0.031*
H2'2	1.4935	0.7606	0.5241	0.031*
C3'	1.4342 (6)	0.6021 (4)	0.50486 (11)	0.0281 (9)
H3'1	1.5058	0.6214	0.4855	0.034*
H3'2	1.5122	0.5539	0.5188	0.034*
C4'	1.2662 (6)	0.5362 (4)	0.49553 (11)	0.0301 (10)
O1S	1.2408 (5)	0.2013 (3)	0.46731 (8)	0.0455 (9)
O2S	0.9729 (5)	0.3628 (3)	0.45267 (9)	0.0435 (9)
C1S	1.1207 (8)	0.1879 (5)	0.44138 (13)	0.0449 (13)
H1S1	1.1016	0.1053	0.4369	0.054*
H1S2	1.1733	0.2244	0.4221	0.054*
C2S	0.9418 (7)	0.2436 (4)	0.44980 (13)	0.0408 (12)
H2S1	0.8498	0.2285	0.4329	0.049*
H2S2	0.8949	0.2122	0.4702	0.049*
C3S	1.4262 (8)	0.1823 (5)	0.45973 (15)	0.0510 (14)
H3S1	1.4420	0.1032	0.4522	0.076*
H3S2	1.5019	0.1947	0.4788	0.076*
H3S3	1.4642	0.2358	0.4429	0.076*
C4S	0.8072 (8)	0.4253 (5)	0.45868 (15)	0.0515 (14)
H4S1	0.7219	0.4143	0.4409	0.077*
H4S2	0.8355	0.5072	0.4609	0.077*
H4S3	0.7506	0.3973	0.4784	0.077*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.026 (2)	0.027 (2)	0.024 (2)	−0.0075 (18)	−0.0015 (17)	−0.0012 (17)
C2	0.022 (2)	0.029 (2)	0.028 (2)	−0.0073 (19)	0.0014 (17)	0.0001 (17)
C3	0.030 (2)	0.024 (2)	0.0215 (19)	−0.004 (2)	0.0004 (17)	−0.0008 (16)
C4	0.025 (2)	0.028 (2)	0.0220 (19)	−0.0022 (19)	−0.0026 (16)	−0.0006 (17)
C5	0.0209 (19)	0.0192 (18)	0.0236 (19)	0.0010 (17)	−0.0027 (16)	0.0017 (15)
C6	0.021 (2)	0.025 (2)	0.029 (2)	−0.0034 (18)	−0.0036 (17)	−0.0068 (17)
C7	0.024 (2)	0.0166 (18)	0.030 (2)	−0.0030 (18)	−0.0007 (17)	−0.0023 (16)
C8	0.0165 (18)	0.0190 (17)	0.0266 (19)	0.0004 (16)	0.0013 (16)	−0.0014 (16)
C9	0.0191 (18)	0.0146 (17)	0.0245 (18)	0.0017 (16)	−0.0037 (16)	−0.0022 (15)
C10	0.0193 (18)	0.0168 (18)	0.0239 (19)	−0.0030 (17)	−0.0021 (16)	−0.0012 (15)
C11	0.0195 (18)	0.0168 (18)	0.0288 (19)	−0.0005 (17)	−0.0025 (16)	−0.0012 (16)
O11	0.0379 (17)	0.0199 (14)	0.0284 (15)	−0.0101 (14)	0.0024 (13)	−0.0015 (12)
C12	0.023 (2)	0.0167 (18)	0.0267 (19)	0.0011 (18)	−0.0014 (16)	−0.0054 (16)
C13	0.0154 (17)	0.0163 (17)	0.0250 (19)	0.0015 (16)	−0.0016 (15)	0.0011 (15)
C14	0.0219 (19)	0.0200 (19)	0.0230 (19)	−0.0012 (18)	0.0011 (16)	−0.0026 (15)
C15	0.023 (2)	0.0108 (18)	0.031 (2)	−0.0042 (17)	−0.0025 (17)	−0.0040 (15)
C16	0.024 (2)	0.0138 (18)	0.029 (2)	−0.0069 (17)	0.0032 (16)	−0.0017 (16)
C17	0.0191 (19)	0.0206 (19)	0.028 (2)	−0.0054 (17)	0.0032 (16)	−0.0029 (17)
C18	0.0163 (18)	0.0136 (16)	0.029 (2)	−0.0014 (16)	−0.0019 (16)	−0.0039 (15)
C19	0.0185 (19)	0.0202 (19)	0.028 (2)	−0.0012 (17)	0.0000 (16)	−0.0024 (16)
C20	0.024 (2)	0.024 (2)	0.026 (2)	−0.0013 (19)	−0.0016 (17)	−0.0032 (16)
C21	0.040 (3)	0.0211 (19)	0.024 (2)	0.001 (2)	0.0049 (19)	−0.0004 (16)
C22	0.025 (2)	0.023 (2)	0.033 (2)	−0.0063 (19)	0.0073 (18)	−0.0033 (18)
C23	0.034 (2)	0.029 (2)	0.030 (2)	−0.007 (2)	0.0037 (19)	−0.0059 (18)
C24	0.023 (2)	0.037 (2)	0.028 (2)	−0.003 (2)	−0.0042 (17)	0.0020 (19)
C25	0.031 (2)	0.021 (2)	0.028 (2)	−0.0004 (18)	−0.0030 (18)	0.0020 (16)
C26	0.0196 (19)	0.023 (2)	0.030 (2)	−0.0019 (18)	−0.0029 (17)	0.0008 (18)
C27	0.024 (2)	0.022 (2)	0.0241 (19)	0.0038 (18)	0.0002 (16)	−0.0033 (16)
C28	0.0163 (19)	0.027 (2)	0.036 (2)	−0.0020 (18)	0.0044 (17)	−0.0044 (18)
C29	0.038 (3)	0.042 (3)	0.028 (2)	0.011 (2)	0.000 (2)	−0.001 (2)
C30	0.024 (2)	0.023 (2)	0.0260 (19)	−0.0023 (18)	−0.0015 (16)	−0.0047 (17)
O30	0.049 (2)	0.0273 (15)	0.0291 (15)	−0.0036 (17)	0.0097 (15)	−0.0073 (13)
O31	0.0424 (18)	0.0255 (15)	0.0296 (15)	−0.0049 (15)	0.0008 (15)	−0.0020 (13)
O1'	0.0275 (15)	0.0253 (14)	0.0237 (14)	−0.0010 (14)	0.0015 (12)	0.0013 (12)
O2'	0.0321 (17)	0.0279 (15)	0.0283 (15)	0.0027 (14)	0.0018 (13)	0.0048 (13)
O3'	0.051 (2)	0.0301 (17)	0.056 (2)	−0.0056 (18)	0.0029 (19)	−0.0140 (17)
O4'	0.0294 (17)	0.042 (2)	0.050 (2)	−0.0073 (17)	0.0045 (16)	−0.0079 (17)
C1'	0.026 (2)	0.0203 (19)	0.027 (2)	−0.0038 (19)	−0.0017 (17)	−0.0002 (16)
C2'	0.026 (2)	0.029 (2)	0.0228 (19)	−0.0003 (19)	0.0012 (17)	−0.0001 (17)
C3'	0.030 (2)	0.027 (2)	0.027 (2)	0.002 (2)	0.0011 (18)	0.0018 (18)
C4'	0.037 (3)	0.021 (2)	0.032 (2)	−0.003 (2)	0.001 (2)	0.0009 (18)
O1S	0.046 (2)	0.052 (2)	0.0387 (19)	0.0015 (19)	−0.0041 (17)	−0.0019 (16)
O2S	0.0398 (19)	0.0350 (19)	0.056 (2)	−0.0015 (17)	−0.0027 (17)	−0.0060 (17)
C1S	0.055 (3)	0.040 (3)	0.039 (3)	0.001 (3)	−0.004 (2)	−0.013 (2)
C2S	0.044 (3)	0.038 (3)	0.040 (3)	−0.007 (2)	−0.006 (2)	−0.006 (2)
C3S	0.049 (3)	0.046 (3)	0.058 (3)	0.010 (3)	−0.002 (3)	−0.010 (3)
C4S	0.048 (3)	0.040 (3)	0.067 (4)	0.005 (3)	−0.010 (3)	0.003 (3)

Geometric parameters (Å, º)

C1—C2	1.532 (6)	C21—H21A	0.9900
C1—C10	1.547 (5)	C21—H21B	0.9900
C1—H1A	0.9900	C22—H22A	0.9900
C1—H1B	0.9900	C22—H22B	0.9900
C2—C3	1.511 (6)	C23—H23A	0.9800
C2—H2A	0.9900	C23—H23B	0.9800
C2—H2B	0.9900	C23—H23C	0.9800
C3—O1'	1.466 (5)	C24—H24A	0.9800
C3—C4	1.533 (6)	C24—H24B	0.9800
C3—H3	1.0000	C24—H24C	0.9800
C4—C23	1.538 (6)	C25—H25A	0.9800
C4—C24	1.541 (6)	C25—H25B	0.9800
C4—C5	1.563 (5)	C25—H25C	0.9800
C5—C6	1.533 (6)	C26—H26A	0.9800
C5—C10	1.549 (5)	C26—H26B	0.9800
C5—H5	1.0000	C26—H26C	0.9800
C6—C7	1.528 (6)	C27—H27A	0.9800
C6—H6A	0.9900	C27—H27B	0.9800
C6—H6B	0.9900	C27—H27C	0.9800
C7—C8	1.526 (5)	C28—H28A	0.9800
C7—H7A	0.9900	C28—H28B	0.9800
C7—H7B	0.9900	C28—H28C	0.9800
C8—C26	1.554 (5)	C29—H29A	0.9800
C8—C9	1.570 (5)	C29—H29B	0.9800
C8—C14	1.597 (5)	C29—H29C	0.9800
C9—C11	1.517 (5)	C30—O31	1.203 (5)
C9—C10	1.571 (5)	C30—O30	1.337 (5)
C9—H9	1.0000	O30—H30	0.8400
C10—C25	1.552 (6)	O1'—C1'	1.331 (5)
C11—O11	1.230 (5)	O2'—C1'	1.218 (5)
C11—C12	1.468 (6)	O3'—C4'	1.333 (5)
C12—C13	1.346 (6)	O3'—H3'	0.8400
C12—H12	0.9500	O4'—C4'	1.203 (6)
C13—C14	1.523 (5)	C1'—C2'	1.516 (6)
C13—C18	1.529 (5)	C2'—C3'	1.512 (6)
C14—C15	1.543 (6)	C2'—H2'1	0.9900
C14—C27	1.556 (6)	C2'—H2'2	0.9900
C15—C16	1.532 (6)	C3'—C4'	1.496 (6)
C15—H15A	0.9900	C3'—H3'1	0.9900
C15—H15B	0.9900	C3'—H3'2	0.9900
C16—C17	1.529 (6)	O1S—C1S	1.403 (6)
C16—H16A	0.9900	O1S—C3S	1.405 (7)
C16—H16B	0.9900	O2S—C2S	1.412 (6)
C17—C22	1.534 (6)	O2S—C4S	1.432 (7)
C17—C28	1.537 (6)	C1S—C2S	1.497 (8)
C17—C18	1.555 (5)	C1S—H1S1	0.9900
C18—C19	1.541 (5)	C1S—H1S2	0.9900
C18—H18	1.0000	C2S—H2S1	0.9900
C19—C20	1.532 (6)	C2S—H2S2	0.9900
C19—H19A	0.9900	C3S—H3S1	0.9800
C19—H19B	0.9900	C3S—H3S2	0.9800
C20—C21	1.529 (6)	C3S—H3S3	0.9800
C20—C30	1.530 (6)	C4S—H4S1	0.9800
C20—C29	1.539 (6)	C4S—H4S2	0.9800
C21—C22	1.523 (6)	C4S—H4S3	0.9800
C2—C1—C10	113.5 (3)	C21—C20—C29	110.2 (4)
C2—C1—H1A	108.9	C30—C20—C29	106.2 (3)
C10—C1—H1A	108.9	C19—C20—C29	109.5 (3)
C2—C1—H1B	108.9	C22—C21—C20	110.5 (3)
C10—C1—H1B	108.9	C22—C21—H21A	109.6
H1A—C1—H1B	107.7	C20—C21—H21A	109.6
C3—C2—C1	110.1 (3)	C22—C21—H21B	109.6
C3—C2—H2A	109.6	C20—C21—H21B	109.6
C1—C2—H2A	109.6	H21A—C21—H21B	108.1
C3—C2—H2B	109.6	C21—C22—C17	114.3 (3)
C1—C2—H2B	109.6	C21—C22—H22A	108.7
H2A—C2—H2B	108.2	C17—C22—H22A	108.7
O1'—C3—C2	106.5 (3)	C21—C22—H22B	108.7
O1'—C3—C4	110.3 (3)	C17—C22—H22B	108.7
C2—C3—C4	113.6 (4)	H22A—C22—H22B	107.6
O1'—C3—H3	108.8	C4—C23—H23A	109.5
C2—C3—H3	108.8	C4—C23—H23B	109.5
C4—C3—H3	108.8	H23A—C23—H23B	109.5
C3—C4—C23	108.7 (4)	C4—C23—H23C	109.5
C3—C4—C24	112.2 (3)	H23A—C23—H23C	109.5
C23—C4—C24	106.8 (3)	H23B—C23—H23C	109.5
C3—C4—C5	105.2 (3)	C4—C24—H24A	109.5
C23—C4—C5	109.2 (3)	C4—C24—H24B	109.5
C24—C4—C5	114.7 (4)	H24A—C24—H24B	109.5
C6—C5—C10	111.3 (3)	C4—C24—H24C	109.5
C6—C5—C4	114.2 (3)	H24A—C24—H24C	109.5
C10—C5—C4	116.6 (3)	H24B—C24—H24C	109.5
C6—C5—H5	104.4	C10—C25—H25A	109.5
C10—C5—H5	104.4	C10—C25—H25B	109.5
C4—C5—H5	104.4	H25A—C25—H25B	109.5
C7—C6—C5	109.3 (3)	C10—C25—H25C	109.5
C7—C6—H6A	109.8	H25A—C25—H25C	109.5
C5—C6—H6A	109.8	H25B—C25—H25C	109.5
C7—C6—H6B	109.8	C8—C26—H26A	109.5
C5—C6—H6B	109.8	C8—C26—H26B	109.5
H6A—C6—H6B	108.3	H26A—C26—H26B	109.5
C8—C7—C6	113.6 (3)	C8—C26—H26C	109.5
C8—C7—H7A	108.9	H26A—C26—H26C	109.5
C6—C7—H7A	108.9	H26B—C26—H26C	109.5
C8—C7—H7B	108.9	C14—C27—H27A	109.5
C6—C7—H7B	108.9	C14—C27—H27B	109.5
H7A—C7—H7B	107.7	H27A—C27—H27B	109.5
C7—C8—C26	107.3 (3)	C14—C27—H27C	109.5
C7—C8—C9	110.8 (3)	H27A—C27—H27C	109.5
C26—C8—C9	110.3 (3)	H27B—C27—H27C	109.5
C7—C8—C14	111.3 (3)	C17—C28—H28A	109.5
C26—C8—C14	110.1 (3)	C17—C28—H28B	109.5
C9—C8—C14	107.1 (3)	H28A—C28—H28B	109.5
C11—C9—C8	109.4 (3)	C17—C28—H28C	109.5
C11—C9—C10	115.9 (3)	H28A—C28—H28C	109.5
C8—C9—C10	117.6 (3)	H28B—C28—H28C	109.5
C11—C9—H9	104.0	C20—C29—H29A	109.5
C8—C9—H9	104.0	C20—C29—H29B	109.5
C10—C9—H9	104.0	H29A—C29—H29B	109.5
C1—C10—C5	107.2 (3)	C20—C29—H29C	109.5
C1—C10—C25	109.0 (3)	H29A—C29—H29C	109.5
C5—C10—C25	114.2 (3)	H29B—C29—H29C	109.5
C1—C10—C9	107.0 (3)	O31—C30—O30	122.5 (4)
C5—C10—C9	106.9 (3)	O31—C30—C20	125.5 (4)
C25—C10—C9	112.2 (3)	O30—C30—C20	111.9 (4)
O11—C11—C12	119.0 (4)	C30—O30—H30	109.5
O11—C11—C9	123.3 (4)	C1'—O1'—C3	118.9 (3)
C12—C11—C9	117.7 (3)	C4'—O3'—H3'	109.5
C13—C12—C11	124.4 (4)	O2'—C1'—O1'	125.2 (4)
C13—C12—H12	117.8	O2'—C1'—C2'	122.6 (4)
C11—C12—H12	117.8	O1'—C1'—C2'	112.1 (3)
C12—C13—C14	120.0 (3)	C3'—C2'—C1'	112.4 (4)
C12—C13—C18	118.2 (3)	C3'—C2'—H2'1	109.1
C14—C13—C18	121.6 (3)	C1'—C2'—H2'1	109.1
C13—C14—C15	113.2 (3)	C3'—C2'—H2'2	109.1
C13—C14—C27	106.6 (3)	C1'—C2'—H2'2	109.1
C15—C14—C27	106.1 (3)	H2'1—C2'—H2'2	107.9
C13—C14—C8	109.0 (3)	C4'—C3'—C2'	110.9 (4)
C15—C14—C8	110.3 (3)	C4'—C3'—H3'1	109.5
C27—C14—C8	111.6 (3)	C2'—C3'—H3'1	109.5
C16—C15—C14	113.3 (3)	C4'—C3'—H3'2	109.5
C16—C15—H15A	108.9	C2'—C3'—H3'2	109.5
C14—C15—H15A	108.9	H3'1—C3'—H3'2	108.0
C16—C15—H15B	108.9	O4'—C4'—O3'	123.5 (4)
C14—C15—H15B	108.9	O4'—C4'—C3'	123.8 (4)
H15A—C15—H15B	107.7	O3'—C4'—C3'	112.7 (4)
C17—C16—C15	112.5 (3)	C1S—O1S—C3S	114.0 (4)
C17—C16—H16A	109.1	C2S—O2S—C4S	112.3 (4)
C15—C16—H16A	109.1	O1S—C1S—C2S	108.2 (4)
C17—C16—H16B	109.1	O1S—C1S—H1S1	110.1
C15—C16—H16B	109.1	C2S—C1S—H1S1	110.1
H16A—C16—H16B	107.8	O1S—C1S—H1S2	110.1
C16—C17—C22	110.7 (4)	C2S—C1S—H1S2	110.1
C16—C17—C28	110.3 (3)	H1S1—C1S—H1S2	108.4
C22—C17—C28	107.6 (3)	O2S—C2S—C1S	107.8 (4)
C16—C17—C18	109.1 (3)	O2S—C2S—H2S1	110.1
C22—C17—C18	109.9 (3)	C1S—C2S—H2S1	110.1
C28—C17—C18	109.3 (3)	O2S—C2S—H2S2	110.1
C13—C18—C19	109.8 (3)	C1S—C2S—H2S2	110.1
C13—C18—C17	112.2 (3)	H2S1—C2S—H2S2	108.4
C19—C18—C17	113.2 (3)	O1S—C3S—H3S1	109.5
C13—C18—H18	107.1	O1S—C3S—H3S2	109.5
C19—C18—H18	107.1	H3S1—C3S—H3S2	109.5
C17—C18—H18	107.1	O1S—C3S—H3S3	109.5
C20—C19—C18	114.6 (3)	H3S1—C3S—H3S3	109.5
C20—C19—H19A	108.6	H3S2—C3S—H3S3	109.5
C18—C19—H19A	108.6	O2S—C4S—H4S1	109.5
C20—C19—H19B	108.6	O2S—C4S—H4S2	109.5
C18—C19—H19B	108.6	H4S1—C4S—H4S2	109.5
H19A—C19—H19B	107.6	O2S—C4S—H4S3	109.5
C21—C20—C30	111.0 (3)	H4S1—C4S—H4S3	109.5
C21—C20—C19	109.1 (3)	H4S2—C4S—H4S3	109.5
C30—C20—C19	110.8 (3)
C10—C1—C2—C3	−56.0 (5)	C7—C8—C14—C13	−179.2 (3)
C1—C2—C3—O1'	−178.5 (3)	C26—C8—C14—C13	−60.4 (4)
C1—C2—C3—C4	59.8 (5)	C9—C8—C14—C13	59.5 (4)
O1'—C3—C4—C23	66.2 (4)	C7—C8—C14—C15	−54.4 (4)
C2—C3—C4—C23	−174.3 (3)	C26—C8—C14—C15	64.4 (4)
O1'—C3—C4—C24	−51.7 (5)	C9—C8—C14—C15	−175.6 (3)
C2—C3—C4—C24	67.8 (4)	C7—C8—C14—C27	63.3 (4)
O1'—C3—C4—C5	−177.0 (3)	C26—C8—C14—C27	−177.9 (3)
C2—C3—C4—C5	−57.5 (4)	C9—C8—C14—C27	−58.0 (4)
C3—C4—C5—C6	−171.5 (3)	C13—C14—C15—C16	−38.1 (5)
C23—C4—C5—C6	−55.1 (5)	C27—C14—C15—C16	78.5 (4)
C24—C4—C5—C6	64.7 (5)	C8—C14—C15—C16	−160.5 (3)
C3—C4—C5—C10	56.3 (4)	C14—C15—C16—C17	56.8 (5)
C23—C4—C5—C10	172.8 (3)	C15—C16—C17—C22	177.0 (3)
C24—C4—C5—C10	−67.5 (5)	C15—C16—C17—C28	58.0 (4)
C10—C5—C6—C7	−65.0 (4)	C15—C16—C17—C18	−62.0 (4)
C4—C5—C6—C7	160.4 (3)	C12—C13—C18—C19	−84.1 (4)
C5—C6—C7—C8	58.9 (5)	C14—C13—C18—C19	90.7 (4)
C6—C7—C8—C26	73.0 (4)	C12—C13—C18—C17	149.1 (4)
C6—C7—C8—C9	−47.4 (5)	C14—C13—C18—C17	−36.2 (5)
C6—C7—C8—C14	−166.5 (3)	C16—C17—C18—C13	49.8 (4)
C7—C8—C9—C11	178.8 (3)	C22—C17—C18—C13	171.3 (3)
C26—C8—C9—C11	60.2 (4)	C28—C17—C18—C13	−70.8 (4)
C14—C8—C9—C11	−59.6 (4)	C16—C17—C18—C19	−75.2 (4)
C7—C8—C9—C10	43.8 (4)	C22—C17—C18—C19	46.3 (5)
C26—C8—C9—C10	−74.8 (4)	C28—C17—C18—C19	164.1 (3)
C14—C8—C9—C10	165.5 (3)	C13—C18—C19—C20	−175.9 (3)
C2—C1—C10—C5	51.8 (4)	C17—C18—C19—C20	−49.6 (5)
C2—C1—C10—C25	−72.3 (4)	C18—C19—C20—C21	54.0 (5)
C2—C1—C10—C9	166.2 (3)	C18—C19—C20—C30	−68.5 (4)
C6—C5—C10—C1	172.4 (3)	C18—C19—C20—C29	174.7 (4)
C4—C5—C10—C1	−54.1 (4)	C30—C20—C21—C22	65.2 (4)
C6—C5—C10—C25	−66.7 (4)	C19—C20—C21—C22	−57.2 (4)
C4—C5—C10—C25	66.7 (5)	C29—C20—C21—C22	−177.4 (3)
C6—C5—C10—C9	57.9 (4)	C20—C21—C22—C17	59.3 (5)
C4—C5—C10—C9	−168.6 (3)	C16—C17—C22—C21	68.1 (5)
C11—C9—C10—C1	64.7 (4)	C28—C17—C22—C21	−171.3 (3)
C8—C9—C10—C1	−163.1 (3)	C18—C17—C22—C21	−52.4 (5)
C11—C9—C10—C5	179.4 (3)	C21—C20—C30—O31	−138.8 (4)
C8—C9—C10—C5	−48.5 (4)	C19—C20—C30—O31	−17.4 (6)
C11—C9—C10—C25	−54.8 (4)	C29—C20—C30—O31	101.4 (5)
C8—C9—C10—C25	77.3 (4)	C21—C20—C30—O30	45.1 (5)
C8—C9—C11—O11	−148.0 (4)	C19—C20—C30—O30	166.5 (3)
C10—C9—C11—O11	−12.2 (6)	C29—C20—C30—O30	−74.7 (4)
C8—C9—C11—C12	32.7 (5)	C2—C3—O1'—C1'	125.0 (4)
C10—C9—C11—C12	168.5 (3)	C4—C3—O1'—C1'	−111.2 (4)
O11—C11—C12—C13	176.9 (4)	C3—O1'—C1'—O2'	6.0 (6)
C9—C11—C12—C13	−3.8 (6)	C3—O1'—C1'—C2'	−171.2 (3)
C11—C12—C13—C14	4.1 (6)	O2'—C1'—C2'—C3'	36.1 (6)
C11—C12—C13—C18	178.9 (4)	O1'—C1'—C2'—C3'	−146.7 (4)
C12—C13—C14—C15	−155.7 (4)	C1'—C2'—C3'—C4'	70.4 (5)
C18—C13—C14—C15	29.7 (5)	C2'—C3'—C4'—O4'	−9.2 (6)
C12—C13—C14—C27	88.0 (4)	C2'—C3'—C4'—O3'	170.2 (4)
C18—C13—C14—C27	−86.6 (4)	C3S—O1S—C1S—C2S	−163.2 (5)
C12—C13—C14—C8	−32.6 (5)	C4S—O2S—C2S—C1S	176.2 (4)
C18—C13—C14—C8	152.8 (3)	O1S—C1S—C2S—O2S	65.8 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O30—H30···O2′^i	0.84	1.96	2.730 (4)	151
O3′—H3′···O1S	0.84	2.50	2.942 (5)	114
O3′—H3′···O2S	0.84	1.96	2.783 (5)	166

Symmetry code: (i) −x+2, y+1/2, −z+3/2.

(CBX_4) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6 b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid: monosodium (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)- 2,4a,6a,6 b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid water/butan-2-one solvate

Crystal data

C34H50O7·C34H49NaO7·2.0(H2O)·2.0(C4H8O)	F(000) = 1460
Mr = 1343.69	Dx = 1.213 Mg m^−3
Monoclinic, P21	Cu Kα radiation, λ = 1.54184 Å
a = 7.3497 (1) Å	Cell parameters from 26715 reflections
b = 11.8061 (1) Å	θ = 3.1–76.2°
c = 42.4208 (4) Å	µ = 0.74 mm^−1
β = 92.476 (1)°	T = 130 K
V = 3677.47 (7) Å^3	Plate, colourless
Z = 2	0.3 × 0.2 × 0.03 mm

Data collection

SuperNova, Single source at offset), Atlas diffractometer	12866 independent reflections
Radiation source: sealed X-ray tube	12732 reflections with I > 2σ(I)
Detector resolution: 5.2679 pixels mm^-1	Rint = 0.024
ω scans	θmax = 76.5°, θmin = 3.1°
Absorption correction: multi-scan CrysAlis PRO, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −9→9
Tmin = 0.848, Tmax = 1.000	k = −14→12
34807 measured reflections	l = −52→52

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.055	H-atom parameters constrained
wR(F^2) = 0.153	w = 1/[σ^2(Fo^2) + (0.0872P)^2 + 2.3843P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max < 0.001
12866 reflections	Δρmax = 0.78 e Å^−3
841 parameters	Δρmin = −0.56 e Å^−3
2 restraints	Absolute structure: Flack x determined using 4731 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.00 (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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Na1	0.4735 (2)	0.5422 (3)	0.25297 (4)	0.0828 (9)
C1A	0.5572 (4)	0.3138 (3)	0.02343 (7)	0.0242 (7)
H1A1	0.6291	0.2552	0.0128	0.029*
H1A2	0.5956	0.3887	0.0156	0.029*
C2A	0.5986 (4)	0.3075 (3)	0.05904 (8)	0.0248 (7)
H2A1	0.5680	0.2312	0.0669	0.030*
H2A2	0.7302	0.3207	0.0636	0.030*
C3A	0.4893 (4)	0.3955 (3)	0.07570 (7)	0.0225 (6)
H3A	0.5244	0.4720	0.0679	0.027*
C4A	0.2822 (4)	0.3821 (3)	0.07072 (7)	0.0238 (6)
C5A	0.2430 (4)	0.3821 (3)	0.03437 (7)	0.0210 (6)
H5A	0.2846	0.4583	0.0273	0.025*
C6A	0.0402 (4)	0.3787 (3)	0.02479 (7)	0.0261 (7)
H6A1	−0.0063	0.3006	0.0270	0.031*
H6A2	−0.0277	0.4286	0.0389	0.031*
C7A	0.0094 (4)	0.4178 (3)	−0.00929 (7)	0.0254 (7)
H7A1	0.0456	0.4983	−0.0108	0.030*
H7A2	−0.1223	0.4129	−0.0151	0.030*
C8A	0.1149 (4)	0.3490 (3)	−0.03316 (7)	0.0215 (6)
C9A	0.3178 (4)	0.3314 (3)	−0.02096 (7)	0.0207 (6)
H9A	0.3739	0.4083	−0.0224	0.025*
C10A	0.3529 (4)	0.2960 (3)	0.01452 (7)	0.0222 (6)
C11A	0.4152 (4)	0.2607 (3)	−0.04516 (8)	0.0247 (7)
O11A	0.5371 (3)	0.1933 (2)	−0.03825 (6)	0.0342 (6)
C12A	0.3583 (4)	0.2769 (3)	−0.07860 (8)	0.0254 (7)
H12A	0.4245	0.2372	−0.0939	0.030*
C13A	0.2211 (4)	0.3428 (3)	−0.08911 (8)	0.0231 (6)
C14A	0.1164 (4)	0.4140 (3)	−0.06566 (7)	0.0217 (6)
C15A	−0.0815 (4)	0.4406 (3)	−0.07796 (8)	0.0264 (7)
H15A	−0.1602	0.3751	−0.0734	0.032*
H15B	−0.1272	0.5066	−0.0663	0.032*
C16A	−0.0983 (4)	0.4660 (3)	−0.11346 (8)	0.0289 (7)
H16A	−0.2280	0.4789	−0.1197	0.035*
H16B	−0.0306	0.5364	−0.1178	0.035*
C17A	−0.0242 (4)	0.3694 (3)	−0.13323 (8)	0.0286 (7)
C18A	0.1811 (4)	0.3531 (3)	−0.12447 (8)	0.0251 (7)
H18A	0.2181	0.2798	−0.1341	0.030*
C19A	0.3032 (5)	0.4461 (4)	−0.13819 (8)	0.0319 (8)
H19A	0.2821	0.5179	−0.1268	0.038*
H19B	0.4323	0.4247	−0.1341	0.038*
C20A	0.2712 (5)	0.4669 (4)	−0.17365 (9)	0.0370 (9)
C21A	0.0663 (6)	0.4915 (4)	−0.18011 (9)	0.0426 (10)
H21A	0.0332	0.5622	−0.1692	0.051*
H21B	0.0420	0.5026	−0.2030	0.051*
C22A	−0.0498 (5)	0.3951 (4)	−0.16875 (8)	0.0368 (9)
H22A	−0.0209	0.3259	−0.1807	0.044*
H22B	−0.1795	0.4136	−0.1735	0.044*
C23A	0.2109 (5)	0.2765 (3)	0.08772 (9)	0.0306 (8)
H23A	0.2826	0.2102	0.0820	0.046*
H23B	0.0827	0.2642	0.0813	0.046*
H23C	0.2223	0.2882	0.1106	0.046*
C24A	0.1954 (5)	0.4880 (4)	0.08504 (8)	0.0323 (8)
H24A	0.2360	0.4950	0.1073	0.049*
H24B	0.0624	0.4810	0.0835	0.049*
H24C	0.2325	0.5554	0.0735	0.049*
C25A	0.3047 (5)	0.1710 (3)	0.02003 (8)	0.0266 (7)
H25A	0.3233	0.1276	0.0007	0.040*
H25B	0.1769	0.1651	0.0256	0.040*
H25C	0.3830	0.1406	0.0373	0.040*
C26A	0.0192 (4)	0.2323 (3)	−0.03715 (8)	0.0261 (7)
H26A	0.0155	0.1948	−0.0166	0.039*
H26B	0.0871	0.1850	−0.0516	0.039*
H26C	−0.1052	0.2434	−0.0458	0.039*
C27A	0.2169 (5)	0.5293 (3)	−0.06274 (8)	0.0271 (7)
H27A	0.3486	0.5162	−0.0613	0.041*
H27B	0.1796	0.5687	−0.0437	0.041*
H27C	0.1858	0.5757	−0.0814	0.041*
C28A	−0.1266 (5)	0.2592 (4)	−0.12669 (9)	0.0332 (8)
H28A	−0.1039	0.2371	−0.1046	0.050*
H28B	−0.0838	0.1991	−0.1405	0.050*
H28C	−0.2575	0.2709	−0.1308	0.050*
C29A	0.3860 (7)	0.5695 (5)	−0.18359 (11)	0.0528 (12)
H29A	0.5157	0.5513	−0.1807	0.079*
H29B	0.3575	0.6352	−0.1706	0.079*
H29C	0.3576	0.5872	−0.2058	0.079*
C30A	0.3333 (5)	0.3667 (4)	−0.19282 (8)	0.0355 (9)
O30A	0.2701 (4)	0.3698 (3)	−0.22277 (6)	0.0457 (7)
H30A	0.3076	0.3128	−0.2324	0.069*
O31A	0.4360 (4)	0.2940 (3)	−0.18262 (6)	0.0464 (8)
C1'	0.6605 (4)	0.4616 (3)	0.12090 (7)	0.0257 (7)
C2'	0.6755 (5)	0.4576 (4)	0.15657 (8)	0.0361 (9)
H21'	0.5568	0.4784	0.1651	0.043*
H22'	0.7051	0.3794	0.1635	0.043*
C3'	0.8207 (5)	0.5375 (4)	0.16961 (8)	0.0339 (8)
H31'	0.9415	0.5082	0.1641	0.041*
H32'	0.8039	0.6122	0.1593	0.041*
C4'	0.8189 (5)	0.5532 (4)	0.20474 (8)	0.0335 (8)
O1'	0.5331 (3)	0.3905 (2)	0.10973 (5)	0.0272 (5)
O2'	0.7497 (4)	0.5234 (3)	0.10504 (6)	0.0358 (6)
O4'	0.7162 (4)	0.5040 (4)	0.22140 (7)	0.0586 (10)
O3'	0.9407 (4)	0.6267 (3)	0.21534 (6)	0.0393 (7)
H3O'	0.9367	0.6315	0.2351	0.059*
C1B	0.5600 (4)	0.9589 (3)	0.46217 (7)	0.0238 (7)
H1B1	0.6334	1.0208	0.4720	0.029*
H1B2	0.6066	0.8863	0.4709	0.029*
C2B	0.5840 (4)	0.9602 (3)	0.42643 (7)	0.0274 (7)
H2B1	0.5439	1.0342	0.4176	0.033*
H2B2	0.7141	0.9498	0.4220	0.033*
C3B	0.4733 (5)	0.8668 (3)	0.41112 (7)	0.0274 (7)
H3B	0.5167	0.7932	0.4203	0.033*
C4B	0.2681 (4)	0.8760 (3)	0.41562 (8)	0.0280 (7)
C5B	0.2449 (4)	0.8819 (3)	0.45208 (7)	0.0237 (6)
H5B	0.2928	0.8079	0.4604	0.028*
C6B	0.0460 (4)	0.8849 (3)	0.46128 (8)	0.0283 (7)
H6B1	−0.0035	0.9623	0.4581	0.034*
H6B2	−0.0270	0.8323	0.4477	0.034*
C7B	0.0327 (4)	0.8507 (3)	0.49578 (8)	0.0269 (7)
H7B1	0.0713	0.7707	0.4982	0.032*
H7B2	−0.0962	0.8556	0.5015	0.032*
C8B	0.1492 (4)	0.9241 (3)	0.51897 (8)	0.0225 (6)
C9B	0.3441 (4)	0.9441 (3)	0.50645 (7)	0.0209 (6)
H9B	0.4062	0.8691	0.5089	0.025*
C10B	0.3580 (4)	0.9736 (3)	0.47071 (7)	0.0214 (6)
C11B	0.4483 (4)	1.0221 (3)	0.52972 (8)	0.0258 (7)
O11B	0.5562 (4)	1.0942 (3)	0.52193 (6)	0.0373 (6)
C12B	0.4160 (4)	1.0048 (3)	0.56336 (7)	0.0253 (7)
H12B	0.4883	1.0471	0.5783	0.030*
C13B	0.2916 (4)	0.9335 (3)	0.57459 (7)	0.0220 (6)
C14B	0.1742 (4)	0.8607 (3)	0.55182 (7)	0.0222 (6)
C15B	−0.0137 (4)	0.8333 (3)	0.56518 (8)	0.0269 (7)
H15C	−0.0945	0.8998	0.5620	0.032*
H15D	−0.0691	0.7693	0.5531	0.032*
C16B	−0.0034 (4)	0.8028 (3)	0.60016 (8)	0.0284 (7)
H16C	0.0690	0.7326	0.6032	0.034*
H16D	−0.1276	0.7878	0.6073	0.034*
C17B	0.0835 (4)	0.8976 (3)	0.62026 (8)	0.0248 (7)
C18B	0.2814 (4)	0.9191 (3)	0.61007 (8)	0.0248 (7)
H18B	0.3221	0.9923	0.6199	0.030*
C19B	0.4182 (4)	0.8275 (3)	0.62183 (8)	0.0273 (7)
H19C	0.3904	0.7559	0.6105	0.033*
H19D	0.5424	0.8512	0.6166	0.033*
C20B	0.4154 (5)	0.8051 (4)	0.65763 (8)	0.0319 (8)
C21B	0.2201 (5)	0.7745 (4)	0.66558 (9)	0.0341 (8)
H21C	0.1850	0.7029	0.6548	0.041*
H21D	0.2150	0.7621	0.6886	0.041*
C22B	0.0848 (5)	0.8669 (4)	0.65557 (8)	0.0307 (8)
H22C	0.1133	0.9359	0.6681	0.037*
H22D	−0.0390	0.8418	0.6608	0.037*
C23B	0.1826 (5)	0.9752 (4)	0.39664 (8)	0.0343 (8)
H23D	0.1811	0.9573	0.3741	0.052*
H23E	0.2545	1.0440	0.4007	0.052*
H23F	0.0576	0.9875	0.4031	0.052*
C24B	0.1817 (6)	0.7661 (4)	0.40300 (9)	0.0399 (9)
H24D	0.2177	0.7533	0.3813	0.060*
H24E	0.0488	0.7720	0.4033	0.060*
H24F	0.2233	0.7025	0.4163	0.060*
C25B	0.2965 (4)	1.0955 (3)	0.46334 (8)	0.0276 (7)
H25D	0.3276	1.1443	0.4815	0.041*
H25E	0.1644	1.0968	0.4590	0.041*
H25F	0.3581	1.1232	0.4448	0.041*
C26B	0.0490 (4)	1.0382 (3)	0.52277 (8)	0.0283 (7)
H26D	0.0201	1.0708	0.5019	0.043*
H26E	0.1273	1.0906	0.5351	0.043*
H26F	−0.0639	1.0256	0.5337	0.043*
C27B	0.2767 (5)	0.7470 (3)	0.54861 (8)	0.0279 (7)
H27D	0.4081	0.7612	0.5488	0.042*
H27E	0.2380	0.7104	0.5287	0.042*
H27F	0.2488	0.6973	0.5663	0.042*
C28B	−0.0259 (5)	1.0076 (3)	0.61545 (9)	0.0303 (7)
H28D	−0.0191	1.0326	0.5935	0.045*
H28E	0.0250	1.0663	0.6296	0.045*
H28F	−0.1533	0.9939	0.6202	0.045*
C29B	0.5468 (6)	0.7078 (4)	0.66642 (10)	0.0431 (10)
H29D	0.6692	0.7270	0.6598	0.065*
H29E	0.5052	0.6383	0.6557	0.065*
H29F	0.5498	0.6961	0.6893	0.065*
C30B	0.4808 (5)	0.9063 (4)	0.67713 (8)	0.0344 (9)
O30B	0.6140 (4)	0.9635 (3)	0.66494 (6)	0.0430 (7)
H30B	0.6431	1.0181	0.6768	0.065*
O31B	0.4210 (4)	0.9307 (3)	0.70269 (6)	0.0516 (9)
C1"	0.6194 (5)	0.7875 (4)	0.36711 (8)	0.0319 (8)
C2"	0.6353 (6)	0.7943 (4)	0.33180 (9)	0.0446 (11)
H21"	0.6728	0.8718	0.3260	0.054*
H22"	0.5148	0.7792	0.3213	0.054*
C3"	0.7732 (6)	0.7095 (4)	0.32005 (8)	0.0381 (9)
H31"	0.8957	0.7308	0.3287	0.046*
H32"	0.7443	0.6337	0.3285	0.046*
C4"	0.7793 (6)	0.7014 (4)	0.28440 (9)	0.0424 (10)
O1"	0.5052 (4)	0.8657 (2)	0.37721 (5)	0.0341 (6)
O2"	0.7033 (5)	0.7225 (3)	0.38395 (6)	0.0514 (9)
O3"	0.6396 (4)	0.7234 (3)	0.26763 (6)	0.0503 (8)
O4"	0.9286 (4)	0.6700 (4)	0.27338 (6)	0.0551 (9)
O1W	0.2736 (5)	0.6200 (4)	0.29418 (9)	0.0648 (10)
H1W1	0.1663	0.6153	0.2867	0.078*
H2W1	0.2869	0.6861	0.3013	0.078*
O2W	0.3340 (5)	0.6357 (6)	0.21123 (10)	0.104 (2)
H1W2	0.3994	0.6822	0.2019	0.125*
H2W2	0.2251	0.6567	0.2088	0.125*
C2S1	0.1392 (9)	0.3445 (7)	0.23741 (15)	0.0743 (10)
C1S2	0.0046 (15)	1.0212 (9)	0.3059 (2)	0.1211 (15)
H1S2	−0.0288	1.0059	0.3276	0.182*
H2S2	−0.1041	1.0161	0.2917	0.182*
H3S2	0.0567	1.0974	0.3046	0.182*
C4S2	0.2758 (16)	0.8938 (9)	0.2494 (2)	0.1211 (15)
H6S2	0.3090	0.9206	0.2286	0.182*
H7S2	0.1777	0.8379	0.2470	0.182*
H8S2	0.3821	0.8589	0.2603	0.182*
C3S2	0.2157 (16)	0.9869 (9)	0.2675 (2)	0.1211 (15)
H4S2	0.1181	1.0295	0.2559	0.145*	0.535 (5)
H5S2	0.3175	1.0391	0.2731	0.145*	0.535 (5)
O1S2	0.1914 (19)	0.8536 (11)	0.3122 (3)	0.1211 (15)	0.535 (5)
O1S1	0.2484 (12)	0.4120 (8)	0.2471 (2)	0.0743 (10)	0.535 (5)
C1S1	0.0010 (19)	0.3301 (14)	0.2634 (3)	0.0743 (10)	0.535 (5)
H1S1	0.0508	0.2783	0.2796	0.111*	0.535 (5)
H2S1	−0.1128	0.2989	0.2541	0.111*	0.535 (5)
H3S1	−0.0231	0.4039	0.2729	0.111*	0.535 (5)
C3S1	0.1225 (19)	0.2853 (15)	0.2089 (3)	0.0743 (10)	0.535 (5)
H4S1	0.0033	0.3042	0.1984	0.089*	0.535 (5)
H5S1	0.1223	0.2032	0.2135	0.089*	0.535 (5)
C4S1	0.2668 (18)	0.3085 (13)	0.1865 (3)	0.0743 (10)	0.535 (5)
H6S1	0.3531	0.3636	0.1959	0.111*	0.535 (5)
H7S1	0.2118	0.3393	0.1669	0.111*	0.535 (5)
H8S1	0.3311	0.2381	0.1820	0.111*	0.535 (5)
C2S2	0.1467 (16)	0.9329 (10)	0.2959 (3)	0.1211 (15)
H1S"	0.2445	0.9225	0.3124	0.145*	0.465 (5)
H2S"	0.0893	0.8588	0.2909	0.145*	0.465 (5)
O1S"	0.207 (2)	1.0835 (13)	0.2588 (3)	0.1211 (15)	0.465 (5)
O1S'	0.2954 (13)	0.3818 (10)	0.2317 (2)	0.0743 (10)	0.465 (5)
C1S'	0.057 (2)	0.3547 (17)	0.2661 (4)	0.0743 (10)	0.465 (5)
H1S'	0.1391	0.3952	0.2811	0.111*	0.465 (5)
H2S'	0.0316	0.2792	0.2744	0.111*	0.465 (5)
H3S'	−0.0570	0.3970	0.2631	0.111*	0.465 (5)
C3S'	0.045 (2)	0.2839 (17)	0.2087 (3)	0.0743 (10)	0.465 (5)
H4S'	−0.0743	0.3206	0.2039	0.089*	0.465 (5)
H5S'	0.0212	0.2042	0.2145	0.089*	0.465 (5)
C4S'	0.157 (2)	0.2854 (15)	0.1783 (3)	0.0743 (10)	0.465 (5)
H6S'	0.2332	0.3535	0.1782	0.111*	0.465 (5)
H7S'	0.0735	0.2857	0.1596	0.111*	0.465 (5)
H8S'	0.2346	0.2180	0.1779	0.111*	0.465 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0324 (8)	0.173 (3)	0.0420 (9)	−0.0215 (12)	−0.0055 (7)	0.0515 (13)
C1A	0.0170 (13)	0.0287 (18)	0.0270 (15)	−0.0005 (12)	0.0026 (11)	−0.0025 (13)
C2A	0.0204 (14)	0.0260 (18)	0.0281 (16)	0.0015 (13)	0.0019 (11)	0.0002 (13)
C3A	0.0245 (14)	0.0239 (17)	0.0191 (13)	−0.0013 (13)	0.0013 (11)	0.0010 (12)
C4A	0.0207 (14)	0.0265 (18)	0.0245 (14)	0.0015 (13)	0.0037 (11)	0.0014 (13)
C5A	0.0181 (13)	0.0215 (16)	0.0236 (14)	0.0013 (12)	0.0028 (10)	0.0005 (12)
C6A	0.0189 (14)	0.0316 (19)	0.0280 (15)	0.0034 (13)	0.0042 (11)	−0.0009 (14)
C7A	0.0175 (13)	0.0320 (19)	0.0267 (15)	0.0051 (13)	0.0025 (11)	−0.0024 (14)
C8A	0.0141 (13)	0.0228 (17)	0.0277 (14)	0.0001 (12)	0.0009 (10)	−0.0016 (12)
C9A	0.0135 (12)	0.0225 (16)	0.0263 (14)	0.0014 (11)	0.0021 (10)	−0.0027 (12)
C10A	0.0169 (13)	0.0238 (17)	0.0259 (14)	−0.0007 (12)	0.0030 (11)	0.0006 (12)
C11A	0.0191 (14)	0.0254 (18)	0.0297 (16)	−0.0004 (13)	0.0031 (11)	−0.0056 (13)
O11A	0.0275 (12)	0.0420 (16)	0.0329 (12)	0.0140 (11)	−0.0015 (9)	−0.0070 (11)
C12A	0.0195 (14)	0.0276 (18)	0.0292 (16)	0.0030 (13)	0.0018 (11)	−0.0084 (14)
C13A	0.0173 (13)	0.0242 (17)	0.0281 (15)	−0.0046 (12)	0.0032 (11)	−0.0063 (13)
C14A	0.0202 (13)	0.0198 (16)	0.0251 (14)	0.0007 (12)	−0.0001 (11)	−0.0056 (12)
C15A	0.0214 (14)	0.0254 (18)	0.0322 (16)	0.0043 (13)	−0.0016 (12)	−0.0041 (14)
C16A	0.0218 (14)	0.031 (2)	0.0335 (17)	0.0045 (14)	−0.0048 (12)	−0.0043 (15)
C17A	0.0211 (14)	0.035 (2)	0.0295 (16)	0.0013 (14)	−0.0037 (12)	−0.0061 (15)
C18A	0.0207 (14)	0.0265 (18)	0.0281 (15)	−0.0019 (13)	−0.0003 (11)	−0.0036 (13)
C19A	0.0312 (17)	0.037 (2)	0.0276 (16)	−0.0085 (15)	0.0004 (13)	−0.0024 (15)
C20A	0.0385 (19)	0.041 (2)	0.0311 (17)	−0.0072 (17)	−0.0012 (14)	0.0039 (16)
C21A	0.046 (2)	0.051 (3)	0.0303 (17)	0.006 (2)	−0.0058 (15)	0.0068 (17)
C22A	0.0284 (16)	0.051 (3)	0.0298 (17)	0.0050 (17)	−0.0084 (13)	−0.0076 (17)
C23A	0.0265 (16)	0.033 (2)	0.0325 (17)	−0.0053 (15)	0.0034 (13)	0.0087 (15)
C24A	0.0324 (17)	0.037 (2)	0.0280 (16)	0.0097 (15)	0.0048 (13)	−0.0020 (15)
C25A	0.0272 (15)	0.0199 (17)	0.0326 (16)	−0.0026 (13)	−0.0005 (12)	−0.0006 (13)
C26A	0.0215 (14)	0.0245 (18)	0.0322 (16)	−0.0054 (13)	−0.0012 (12)	−0.0007 (13)
C27A	0.0307 (16)	0.0217 (18)	0.0287 (16)	−0.0017 (14)	−0.0014 (12)	0.0008 (13)
C28A	0.0230 (15)	0.035 (2)	0.0413 (19)	−0.0016 (15)	−0.0015 (13)	−0.0109 (16)
C29A	0.064 (3)	0.054 (3)	0.041 (2)	−0.017 (2)	0.002 (2)	0.009 (2)
C30A	0.0291 (16)	0.052 (3)	0.0252 (16)	−0.0072 (17)	0.0002 (13)	0.0026 (16)
O30A	0.0495 (16)	0.063 (2)	0.0242 (12)	0.0010 (15)	−0.0033 (11)	−0.0003 (13)
O31A	0.0398 (15)	0.072 (2)	0.0271 (13)	0.0127 (15)	0.0002 (11)	−0.0059 (14)
C1'	0.0217 (14)	0.0300 (19)	0.0254 (15)	0.0016 (13)	0.0008 (11)	0.0043 (13)
C2'	0.0360 (18)	0.047 (2)	0.0246 (16)	−0.0098 (17)	−0.0008 (13)	0.0021 (16)
C3'	0.0309 (17)	0.046 (2)	0.0246 (16)	−0.0061 (16)	0.0019 (13)	0.0036 (15)
C4'	0.0255 (16)	0.048 (2)	0.0267 (17)	−0.0003 (16)	−0.0003 (12)	0.0030 (16)
O1'	0.0287 (11)	0.0305 (14)	0.0223 (11)	−0.0027 (10)	−0.0004 (8)	0.0010 (10)
O2'	0.0353 (13)	0.0456 (17)	0.0265 (12)	−0.0124 (12)	0.0007 (9)	0.0048 (11)
O4'	0.0481 (17)	0.102 (3)	0.0259 (13)	−0.0282 (19)	0.0019 (12)	0.0078 (16)
O3'	0.0359 (13)	0.0582 (19)	0.0239 (11)	−0.0074 (13)	0.0022 (10)	−0.0057 (12)
C1B	0.0148 (13)	0.0316 (19)	0.0246 (14)	0.0010 (12)	−0.0032 (10)	−0.0015 (13)
C2B	0.0220 (14)	0.036 (2)	0.0239 (15)	0.0035 (14)	−0.0011 (11)	−0.0001 (14)
C3B	0.0322 (16)	0.0308 (19)	0.0187 (14)	0.0063 (14)	−0.0041 (12)	−0.0018 (13)
C4B	0.0272 (15)	0.0299 (19)	0.0261 (15)	0.0012 (14)	−0.0073 (12)	−0.0005 (14)
C5B	0.0223 (14)	0.0225 (17)	0.0259 (15)	−0.0011 (13)	−0.0054 (11)	−0.0010 (13)
C6B	0.0199 (14)	0.0289 (19)	0.0350 (17)	−0.0039 (13)	−0.0099 (12)	−0.0008 (15)
C7B	0.0173 (14)	0.0305 (19)	0.0322 (16)	−0.0061 (13)	−0.0050 (11)	0.0012 (14)
C8B	0.0156 (13)	0.0195 (16)	0.0323 (16)	0.0008 (12)	−0.0019 (11)	−0.0009 (13)
C9B	0.0172 (13)	0.0186 (16)	0.0264 (14)	0.0000 (11)	−0.0030 (10)	−0.0020 (12)
C10B	0.0171 (13)	0.0214 (16)	0.0254 (14)	−0.0005 (12)	−0.0021 (10)	−0.0022 (12)
C11B	0.0181 (13)	0.0301 (19)	0.0293 (16)	−0.0043 (13)	0.0014 (11)	−0.0059 (14)
O11B	0.0370 (13)	0.0436 (17)	0.0316 (12)	−0.0209 (13)	0.0060 (10)	−0.0097 (12)
C12B	0.0200 (14)	0.0298 (19)	0.0260 (15)	−0.0054 (13)	0.0006 (11)	−0.0073 (13)
C13B	0.0142 (12)	0.0229 (17)	0.0289 (15)	0.0019 (12)	0.0001 (10)	−0.0045 (13)
C14B	0.0180 (13)	0.0201 (17)	0.0282 (15)	0.0004 (12)	−0.0022 (11)	−0.0011 (13)
C15B	0.0202 (14)	0.0261 (18)	0.0344 (17)	−0.0067 (13)	0.0019 (12)	−0.0027 (14)
C16B	0.0220 (15)	0.0276 (19)	0.0356 (17)	−0.0072 (13)	0.0035 (12)	0.0001 (14)
C17B	0.0197 (14)	0.0263 (19)	0.0286 (15)	−0.0021 (13)	0.0046 (11)	−0.0032 (13)
C18B	0.0188 (14)	0.0286 (18)	0.0272 (15)	−0.0011 (13)	0.0024 (11)	−0.0047 (13)
C19B	0.0206 (14)	0.036 (2)	0.0247 (15)	0.0031 (14)	0.0002 (11)	0.0002 (14)
C20B	0.0274 (16)	0.040 (2)	0.0283 (16)	0.0037 (15)	0.0011 (12)	0.0010 (15)
C21B	0.0332 (18)	0.038 (2)	0.0313 (17)	0.0011 (16)	0.0059 (14)	0.0060 (15)
C22B	0.0241 (15)	0.039 (2)	0.0298 (16)	−0.0010 (15)	0.0085 (12)	−0.0020 (15)
C23B	0.0293 (17)	0.043 (2)	0.0301 (16)	0.0049 (16)	−0.0079 (13)	0.0024 (16)
C24B	0.044 (2)	0.041 (2)	0.0336 (19)	−0.0090 (19)	−0.0071 (15)	−0.0092 (17)
C25B	0.0241 (15)	0.0235 (18)	0.0353 (17)	0.0013 (13)	0.0029 (12)	0.0011 (14)
C26B	0.0212 (14)	0.0276 (19)	0.0365 (17)	0.0055 (13)	0.0037 (12)	0.0017 (14)
C27B	0.0343 (17)	0.0204 (18)	0.0287 (16)	0.0057 (14)	−0.0023 (13)	−0.0019 (13)
C28B	0.0237 (15)	0.031 (2)	0.0362 (17)	0.0023 (14)	0.0059 (12)	−0.0044 (15)
C29B	0.036 (2)	0.052 (3)	0.041 (2)	0.0145 (19)	0.0023 (16)	0.0076 (19)
C30B	0.0226 (15)	0.054 (3)	0.0267 (16)	0.0031 (16)	0.0024 (12)	−0.0017 (16)
O30B	0.0370 (14)	0.063 (2)	0.0299 (12)	−0.0136 (14)	0.0067 (10)	−0.0109 (13)
O31B	0.0409 (15)	0.086 (3)	0.0289 (13)	−0.0109 (16)	0.0114 (11)	−0.0150 (15)
C1"	0.0320 (17)	0.037 (2)	0.0266 (16)	0.0040 (15)	−0.0007 (13)	−0.0021 (15)
C2"	0.055 (2)	0.056 (3)	0.0215 (17)	0.017 (2)	−0.0056 (15)	−0.0025 (17)
C3"	0.044 (2)	0.050 (3)	0.0205 (16)	0.0107 (18)	−0.0014 (14)	−0.0001 (16)
C4"	0.041 (2)	0.063 (3)	0.0232 (16)	0.013 (2)	−0.0041 (14)	−0.0057 (18)
O1"	0.0422 (14)	0.0381 (16)	0.0216 (11)	0.0114 (12)	−0.0042 (9)	−0.0003 (10)
O2"	0.068 (2)	0.058 (2)	0.0282 (13)	0.0348 (17)	0.0103 (13)	0.0085 (13)
O3"	0.0474 (16)	0.084 (3)	0.0193 (11)	0.0196 (16)	−0.0034 (11)	−0.0009 (13)
O4"	0.0488 (17)	0.092 (3)	0.0237 (12)	0.0240 (18)	−0.0043 (11)	−0.0094 (15)
O1W	0.059 (2)	0.070 (3)	0.063 (2)	−0.0053 (19)	−0.0262 (17)	0.0183 (19)
O2W	0.0368 (17)	0.194 (6)	0.080 (3)	−0.027 (3)	−0.0154 (17)	0.085 (3)
C2S1	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)
C1S2	0.137 (3)	0.104 (3)	0.121 (3)	0.024 (3)	−0.017 (3)	0.020 (3)
C4S2	0.137 (3)	0.104 (3)	0.121 (3)	0.024 (3)	−0.017 (3)	0.020 (3)
C3S2	0.137 (3)	0.104 (3)	0.121 (3)	0.024 (3)	−0.017 (3)	0.020 (3)
O1S2	0.137 (3)	0.104 (3)	0.121 (3)	0.024 (3)	−0.017 (3)	0.020 (3)
O1S1	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)
C1S1	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)
C3S1	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)
C4S1	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)
C2S2	0.137 (3)	0.104 (3)	0.121 (3)	0.024 (3)	−0.017 (3)	0.020 (3)
O1S"	0.137 (3)	0.104 (3)	0.121 (3)	0.024 (3)	−0.017 (3)	0.020 (3)
O1S'	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)
C1S'	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)
C3S'	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)
C4S'	0.075 (2)	0.089 (3)	0.0599 (18)	−0.002 (2)	0.0105 (17)	0.0067 (17)

Geometric parameters (Å, º)

Na1—O1S1	2.265 (9)	C6B—H6B2	0.9900
Na1—O2W	2.291 (4)	C7B—C8B	1.543 (4)
Na1—O4'	2.321 (4)	C7B—H7B1	0.9900
Na1—O31B^i	2.397 (4)	C7B—H7B2	0.9900
Na1—O1S'	2.453 (11)	C8B—C26B	1.547 (5)
Na1—O1W	2.506 (5)	C8B—C9B	1.567 (4)
Na1—O3"	2.527 (5)	C8B—C14B	1.585 (4)
C1A—C2A	1.530 (4)	C9B—C11B	1.531 (4)
C1A—C10A	1.547 (4)	C9B—C10B	1.563 (4)
C1A—H1A1	0.9900	C9B—H9B	1.0000
C1A—H1A2	0.9900	C10B—C25B	1.536 (5)
C2A—C3A	1.508 (5)	C11B—O11B	1.219 (4)
C2A—H2A1	0.9900	C11B—C12B	1.471 (4)
C2A—H2A2	0.9900	C12B—C13B	1.345 (5)
C3A—O1'	1.466 (3)	C12B—H12B	0.9500
C3A—C4A	1.536 (4)	C13B—C18B	1.520 (4)
C3A—H3A	1.0000	C13B—C14B	1.531 (4)
C4A—C24A	1.540 (5)	C14B—C27B	1.549 (5)
C4A—C23A	1.542 (5)	C14B—C15B	1.549 (4)
C4A—C5A	1.557 (4)	C15B—C16B	1.526 (5)
C5A—C6A	1.529 (4)	C15B—H15C	0.9900
C5A—C10A	1.565 (4)	C15B—H15D	0.9900
C5A—H5A	1.0000	C16B—C17B	1.530 (5)
C6A—C7A	1.525 (4)	C16B—H16C	0.9900
C6A—H6A1	0.9900	C16B—H16D	0.9900
C6A—H6A2	0.9900	C17B—C28B	1.536 (5)
C7A—C8A	1.534 (4)	C17B—C22B	1.541 (5)
C7A—H7A1	0.9900	C17B—C18B	1.556 (4)
C7A—H7A2	0.9900	C18B—C19B	1.545 (5)
C8A—C26A	1.552 (5)	C18B—H18B	1.0000
C8A—C9A	1.571 (4)	C19B—C20B	1.542 (5)
C8A—C14A	1.578 (4)	C19B—H19C	0.9900
C9A—C11A	1.525 (4)	C19B—H19D	0.9900
C9A—C10A	1.572 (4)	C20B—C30B	1.519 (6)
C9A—H9A	1.0000	C20B—C21B	1.531 (5)
C10A—C25A	1.538 (5)	C20B—C29B	1.536 (6)
C11A—O11A	1.225 (4)	C21B—C22B	1.524 (5)
C11A—C12A	1.474 (5)	C21B—H21C	0.9900
C12A—C13A	1.335 (5)	C21B—H21D	0.9900
C12A—H12A	0.9500	C22B—H22C	0.9900
C13A—C18A	1.521 (4)	C22B—H22D	0.9900
C13A—C14A	1.535 (4)	C23B—H23D	0.9800
C14A—C27A	1.550 (5)	C23B—H23E	0.9800
C14A—C15A	1.556 (4)	C23B—H23F	0.9800
C15A—C16A	1.535 (5)	C24B—H24D	0.9800
C15A—H15A	0.9900	C24B—H24E	0.9800
C15A—H15B	0.9900	C24B—H24F	0.9800
C16A—C17A	1.530 (5)	C25B—H25D	0.9800
C16A—H16A	0.9900	C25B—H25E	0.9800
C16A—H16B	0.9900	C25B—H25F	0.9800
C17A—C28A	1.535 (6)	C26B—H26D	0.9800
C17A—C22A	1.541 (5)	C26B—H26E	0.9800
C17A—C18A	1.550 (4)	C26B—H26F	0.9800
C18A—C19A	1.548 (5)	C27B—H27D	0.9800
C18A—H18A	1.0000	C27B—H27E	0.9800
C19A—C20A	1.532 (5)	C27B—H27F	0.9800
C19A—H19A	0.9900	C28B—H28D	0.9800
C19A—H19B	0.9900	C28B—H28E	0.9800
C20A—C30A	1.517 (6)	C28B—H28F	0.9800
C20A—C29A	1.546 (6)	C29B—H29D	0.9800
C20A—C21A	1.546 (6)	C29B—H29E	0.9800
C21A—C22A	1.514 (6)	C29B—H29F	0.9800
C21A—H21A	0.9900	C30B—O31B	1.221 (4)
C21A—H21B	0.9900	C30B—O30B	1.313 (5)
C22A—H22A	0.9900	O30B—H30B	0.8400
C22A—H22B	0.9900	O31B—Na1^ii	2.397 (4)
C23A—H23A	0.9800	C1"—O2"	1.201 (5)
C23A—H23B	0.9800	C1"—O1"	1.330 (5)
C23A—H23C	0.9800	C1"—C2"	1.510 (5)
C24A—H24A	0.9800	C2"—C3"	1.524 (6)
C24A—H24B	0.9800	C2"—H21"	0.9900
C24A—H24C	0.9800	C2"—H22"	0.9900
C25A—H25A	0.9800	C3"—C4"	1.518 (5)
C25A—H25B	0.9800	C3"—H31"	0.9900
C25A—H25C	0.9800	C3"—H32"	0.9900
C26A—H26A	0.9800	C4"—O3"	1.251 (5)
C26A—H26B	0.9800	C4"—O4"	1.267 (5)
C26A—H26C	0.9800	O1W—H1W1	0.8400
C27A—H27A	0.9800	O1W—H2W1	0.8400
C27A—H27B	0.9800	O2W—H1W2	0.8401
C27A—H27C	0.9800	O2W—H2W2	0.8400
C28A—H28A	0.9800	C2S1—O1S1	1.191 (11)
C28A—H28B	0.9800	C2S1—O1S'	1.263 (12)
C28A—H28C	0.9800	C2S1—C1S'	1.386 (17)
C29A—H29A	0.9800	C2S1—C3S1	1.398 (16)
C29A—H29B	0.9800	C2S1—C1S1	1.539 (15)
C29A—H29C	0.9800	C2S1—C3S'	1.550 (18)
C30A—O31A	1.210 (5)	C1S2—C2S2	1.547 (14)
C30A—O30A	1.334 (4)	C1S2—H1S2	0.9800
O30A—H30A	0.8400	C1S2—H2S2	0.9800
C1'—O2'	1.205 (4)	C1S2—H3S2	0.9800
C1'—O1'	1.330 (4)	C4S2—C3S2	1.421 (10)
C1'—C2'	1.513 (4)	C4S2—H6S2	0.9800
C2'—C3'	1.511 (5)	C4S2—H7S2	0.9800
C2'—H21'	0.9900	C4S2—H8S2	0.9800
C2'—H22'	0.9900	C3S2—O1S"	1.199 (16)
C3'—C4'	1.502 (5)	C3S2—C2S2	1.470 (15)
C3'—H31'	0.9900	C3S2—H4S2	0.9900
C3'—H32'	0.9900	C3S2—H5S2	0.9900
C4'—O4'	1.205 (5)	O1S2—C2S2	1.203 (14)
C4'—O3'	1.312 (5)	C1S1—H1S1	0.9800
O3'—H3O'	0.8400	C1S1—H2S1	0.9800
C1B—C2B	1.534 (4)	C1S1—H3S1	0.9800
C1B—C10B	1.553 (4)	C3S1—C4S1	1.478 (17)
C1B—H1B1	0.9900	C3S1—H4S1	0.9900
C1B—H1B2	0.9900	C3S1—H5S1	0.9900
C2B—C3B	1.501 (5)	C4S1—H6S1	0.9800
C2B—H2B1	0.9900	C4S1—H7S1	0.9800
C2B—H2B2	0.9900	C4S1—H8S1	0.9800
C3B—O1"	1.468 (4)	C2S2—H1S"	0.9900
C3B—C4B	1.532 (5)	C2S2—H2S"	0.9900
C3B—H3B	1.0000	C1S'—H1S'	0.9800
C4B—C24B	1.531 (5)	C1S'—H2S'	0.9800
C4B—C23B	1.540 (5)	C1S'—H3S'	0.9800
C4B—C5B	1.565 (4)	C3S'—C4S'	1.560 (19)
C5B—C6B	1.529 (4)	C3S'—H4S'	0.9900
C5B—C10B	1.560 (4)	C3S'—H5S'	0.9900
C5B—H5B	1.0000	C4S'—H6S'	0.9800
C6B—C7B	1.525 (5)	C4S'—H7S'	0.9800
C6B—H6B1	0.9900	C4S'—H8S'	0.9800
O1S1—Na1—O2W	86.6 (3)	C4B—C5B—H5B	104.9
O1S1—Na1—O4'	112.3 (3)	C7B—C6B—C5B	109.9 (3)
O2W—Na1—O4'	88.68 (16)	C7B—C6B—H6B1	109.7
O1S1—Na1—O31B^i	85.6 (2)	C5B—C6B—H6B1	109.7
O2W—Na1—O31B^i	171.83 (16)	C7B—C6B—H6B2	109.7
O4'—Na1—O31B^i	96.63 (14)	C5B—C6B—H6B2	109.7
O2W—Na1—O1S'	82.7 (3)	H6B1—C6B—H6B2	108.2
O4'—Na1—O1S'	92.8 (3)	C6B—C7B—C8B	114.0 (3)
O31B^i—Na1—O1S'	90.8 (3)	C6B—C7B—H7B1	108.8
O1S1—Na1—O1W	83.0 (3)	C8B—C7B—H7B1	108.8
O2W—Na1—O1W	96.11 (19)	C6B—C7B—H7B2	108.8
O4'—Na1—O1W	164.22 (17)	C8B—C7B—H7B2	108.8
O31B^i—Na1—O1W	80.41 (12)	H7B1—C7B—H7B2	107.7
O1S'—Na1—O1W	102.7 (3)	C7B—C8B—C26B	107.6 (3)
O1S1—Na1—O3"	160.9 (3)	C7B—C8B—C9B	111.0 (3)
O2W—Na1—O3"	88.73 (19)	C26B—C8B—C9B	110.5 (3)
O4'—Na1—O3"	86.08 (13)	C7B—C8B—C14B	109.6 (3)
O31B^i—Na1—O3"	97.80 (13)	C26B—C8B—C14B	110.9 (3)
O1S'—Na1—O3"	171.4 (3)	C9B—C8B—C14B	107.2 (2)
O1W—Na1—O3"	79.02 (15)	C11B—C9B—C10B	116.1 (3)
C2A—C1A—C10A	112.6 (3)	C11B—C9B—C8B	108.1 (2)
C2A—C1A—H1A1	109.1	C10B—C9B—C8B	117.5 (2)
C10A—C1A—H1A1	109.1	C11B—C9B—H9B	104.5
C2A—C1A—H1A2	109.1	C10B—C9B—H9B	104.5
C10A—C1A—H1A2	109.1	C8B—C9B—H9B	104.5
H1A1—C1A—H1A2	107.8	C25B—C10B—C1B	109.5 (3)
C3A—C2A—C1A	110.0 (3)	C25B—C10B—C5B	113.7 (3)
C3A—C2A—H2A1	109.7	C1B—C10B—C5B	107.3 (3)
C1A—C2A—H2A1	109.7	C25B—C10B—C9B	112.0 (3)
C3A—C2A—H2A2	109.7	C1B—C10B—C9B	107.7 (2)
C1A—C2A—H2A2	109.7	C5B—C10B—C9B	106.3 (3)
H2A1—C2A—H2A2	108.2	O11B—C11B—C12B	119.6 (3)
O1'—C3A—C2A	109.6 (3)	O11B—C11B—C9B	124.0 (3)
O1'—C3A—C4A	107.8 (2)	C12B—C11B—C9B	116.4 (3)
C2A—C3A—C4A	114.2 (3)	C13B—C12B—C11B	124.8 (3)
O1'—C3A—H3A	108.4	C13B—C12B—H12B	117.6
C2A—C3A—H3A	108.4	C11B—C12B—H12B	117.6
C4A—C3A—H3A	108.4	C12B—C13B—C18B	118.9 (3)
C3A—C4A—C24A	106.7 (3)	C12B—C13B—C14B	120.1 (3)
C3A—C4A—C23A	111.9 (3)	C18B—C13B—C14B	120.8 (3)
C24A—C4A—C23A	108.5 (3)	C13B—C14B—C27B	106.2 (2)
C3A—C4A—C5A	106.0 (2)	C13B—C14B—C15B	111.9 (3)
C24A—C4A—C5A	109.2 (3)	C27B—C14B—C15B	107.2 (3)
C23A—C4A—C5A	114.3 (3)	C13B—C14B—C8B	109.3 (3)
C6A—C5A—C4A	113.6 (2)	C27B—C14B—C8B	111.8 (3)
C6A—C5A—C10A	111.1 (3)	C15B—C14B—C8B	110.4 (2)
C4A—C5A—C10A	117.1 (3)	C16B—C15B—C14B	113.4 (3)
C6A—C5A—H5A	104.5	C16B—C15B—H15C	108.9
C4A—C5A—H5A	104.5	C14B—C15B—H15C	108.9
C10A—C5A—H5A	104.5	C16B—C15B—H15D	108.9
C7A—C6A—C5A	110.3 (3)	C14B—C15B—H15D	108.9
C7A—C6A—H6A1	109.6	H15C—C15B—H15D	107.7
C5A—C6A—H6A1	109.6	C15B—C16B—C17B	111.8 (3)
C7A—C6A—H6A2	109.6	C15B—C16B—H16C	109.3
C5A—C6A—H6A2	109.6	C17B—C16B—H16C	109.3
H6A1—C6A—H6A2	108.1	C15B—C16B—H16D	109.3
C6A—C7A—C8A	114.0 (3)	C17B—C16B—H16D	109.3
C6A—C7A—H7A1	108.7	H16C—C16B—H16D	107.9
C8A—C7A—H7A1	108.7	C16B—C17B—C28B	109.9 (3)
C6A—C7A—H7A2	108.7	C16B—C17B—C22B	110.8 (3)
C8A—C7A—H7A2	108.7	C28B—C17B—C22B	108.0 (3)
H7A1—C7A—H7A2	107.6	C16B—C17B—C18B	109.7 (3)
C7A—C8A—C26A	107.6 (3)	C28B—C17B—C18B	108.4 (3)
C7A—C8A—C9A	110.6 (2)	C22B—C17B—C18B	110.0 (3)
C26A—C8A—C9A	109.7 (3)	C13B—C18B—C19B	109.8 (3)
C7A—C8A—C14A	110.0 (3)	C13B—C18B—C17B	112.3 (3)
C26A—C8A—C14A	110.9 (3)	C19B—C18B—C17B	113.5 (3)
C9A—C8A—C14A	108.0 (2)	C13B—C18B—H18B	106.9
C11A—C9A—C8A	108.5 (2)	C19B—C18B—H18B	106.9
C11A—C9A—C10A	115.9 (3)	C17B—C18B—H18B	106.9
C8A—C9A—C10A	117.7 (2)	C20B—C19B—C18B	113.7 (3)
C11A—C9A—H9A	104.4	C20B—C19B—H19C	108.8
C8A—C9A—H9A	104.4	C18B—C19B—H19C	108.8
C10A—C9A—H9A	104.4	C20B—C19B—H19D	108.8
C25A—C10A—C1A	108.7 (3)	C18B—C19B—H19D	108.8
C25A—C10A—C5A	114.4 (3)	H19C—C19B—H19D	107.7
C1A—C10A—C5A	107.4 (3)	C30B—C20B—C21B	110.1 (3)
C25A—C10A—C9A	111.8 (3)	C30B—C20B—C29B	105.9 (3)
C1A—C10A—C9A	108.4 (2)	C21B—C20B—C29B	110.8 (3)
C5A—C10A—C9A	106.0 (2)	C30B—C20B—C19B	112.6 (3)
O11A—C11A—C12A	119.3 (3)	C21B—C20B—C19B	108.1 (3)
O11A—C11A—C9A	123.7 (3)	C29B—C20B—C19B	109.4 (3)
C12A—C11A—C9A	117.1 (3)	C22B—C21B—C20B	112.1 (3)
C13A—C12A—C11A	125.1 (3)	C22B—C21B—H21C	109.2
C13A—C12A—H12A	117.4	C20B—C21B—H21C	109.2
C11A—C12A—H12A	117.4	C22B—C21B—H21D	109.2
C12A—C13A—C18A	119.2 (3)	C20B—C21B—H21D	109.2
C12A—C13A—C14A	119.7 (3)	H21C—C21B—H21D	107.9
C18A—C13A—C14A	121.0 (3)	C21B—C22B—C17B	114.6 (3)
C13A—C14A—C27A	106.4 (3)	C21B—C22B—H22C	108.6
C13A—C14A—C15A	112.4 (3)	C17B—C22B—H22C	108.6
C27A—C14A—C15A	106.6 (3)	C21B—C22B—H22D	108.6
C13A—C14A—C8A	108.8 (3)	C17B—C22B—H22D	108.6
C27A—C14A—C8A	112.3 (2)	H22C—C22B—H22D	107.6
C15A—C14A—C8A	110.4 (2)	C4B—C23B—H23D	109.5
C16A—C15A—C14A	113.7 (3)	C4B—C23B—H23E	109.5
C16A—C15A—H15A	108.8	H23D—C23B—H23E	109.5
C14A—C15A—H15A	108.8	C4B—C23B—H23F	109.5
C16A—C15A—H15B	108.8	H23D—C23B—H23F	109.5
C14A—C15A—H15B	108.8	H23E—C23B—H23F	109.5
H15A—C15A—H15B	107.7	C4B—C24B—H24D	109.5
C17A—C16A—C15A	112.1 (3)	C4B—C24B—H24E	109.5
C17A—C16A—H16A	109.2	H24D—C24B—H24E	109.5
C15A—C16A—H16A	109.2	C4B—C24B—H24F	109.5
C17A—C16A—H16B	109.2	H24D—C24B—H24F	109.5
C15A—C16A—H16B	109.2	H24E—C24B—H24F	109.5
H16A—C16A—H16B	107.9	C10B—C25B—H25D	109.5
C16A—C17A—C28A	110.1 (3)	C10B—C25B—H25E	109.5
C16A—C17A—C22A	111.0 (3)	H25D—C25B—H25E	109.5
C28A—C17A—C22A	107.7 (3)	C10B—C25B—H25F	109.5
C16A—C17A—C18A	109.1 (3)	H25D—C25B—H25F	109.5
C28A—C17A—C18A	109.3 (3)	H25E—C25B—H25F	109.5
C22A—C17A—C18A	109.6 (3)	C8B—C26B—H26D	109.5
C13A—C18A—C19A	109.7 (3)	C8B—C26B—H26E	109.5
C13A—C18A—C17A	113.0 (3)	H26D—C26B—H26E	109.5
C19A—C18A—C17A	113.3 (3)	C8B—C26B—H26F	109.5
C13A—C18A—H18A	106.8	H26D—C26B—H26F	109.5
C19A—C18A—H18A	106.8	H26E—C26B—H26F	109.5
C17A—C18A—H18A	106.8	C14B—C27B—H27D	109.5
C20A—C19A—C18A	114.5 (3)	C14B—C27B—H27E	109.5
C20A—C19A—H19A	108.6	H27D—C27B—H27E	109.5
C18A—C19A—H19A	108.6	C14B—C27B—H27F	109.5
C20A—C19A—H19B	108.6	H27D—C27B—H27F	109.5
C18A—C19A—H19B	108.6	H27E—C27B—H27F	109.5
H19A—C19A—H19B	107.6	C17B—C28B—H28D	109.5
C30A—C20A—C19A	111.4 (3)	C17B—C28B—H28E	109.5
C30A—C20A—C29A	106.5 (3)	H28D—C28B—H28E	109.5
C19A—C20A—C29A	109.3 (3)	C17B—C28B—H28F	109.5
C30A—C20A—C21A	111.4 (3)	H28D—C28B—H28F	109.5
C19A—C20A—C21A	108.1 (3)	H28E—C28B—H28F	109.5
C29A—C20A—C21A	110.1 (4)	C20B—C29B—H29D	109.5
C22A—C21A—C20A	111.1 (3)	C20B—C29B—H29E	109.5
C22A—C21A—H21A	109.4	H29D—C29B—H29E	109.5
C20A—C21A—H21A	109.4	C20B—C29B—H29F	109.5
C22A—C21A—H21B	109.4	H29D—C29B—H29F	109.5
C20A—C21A—H21B	109.4	H29E—C29B—H29F	109.5
H21A—C21A—H21B	108.0	O31B—C30B—O30B	122.1 (4)
C21A—C22A—C17A	114.4 (3)	O31B—C30B—C20B	123.4 (4)
C21A—C22A—H22A	108.7	O30B—C30B—C20B	114.4 (3)
C17A—C22A—H22A	108.7	C30B—O30B—H30B	109.5
C21A—C22A—H22B	108.7	C30B—O31B—Na1^ii	135.2 (3)
C17A—C22A—H22B	108.7	O2"—C1"—O1"	124.5 (3)
H22A—C22A—H22B	107.6	O2"—C1"—C2"	124.3 (4)
C4A—C23A—H23A	109.5	O1"—C1"—C2"	111.1 (3)
C4A—C23A—H23B	109.5	C1"—C2"—C3"	111.8 (3)
H23A—C23A—H23B	109.5	C1"—C2"—H21"	109.3
C4A—C23A—H23C	109.5	C3"—C2"—H21"	109.3
H23A—C23A—H23C	109.5	C1"—C2"—H22"	109.3
H23B—C23A—H23C	109.5	C3"—C2"—H22"	109.3
C4A—C24A—H24A	109.5	H21"—C2"—H22"	107.9
C4A—C24A—H24B	109.5	C4"—C3"—C2"	114.6 (3)
H24A—C24A—H24B	109.5	C4"—C3"—H31"	108.6
C4A—C24A—H24C	109.5	C2"—C3"—H31"	108.6
H24A—C24A—H24C	109.5	C4"—C3"—H32"	108.6
H24B—C24A—H24C	109.5	C2"—C3"—H32"	108.6
C10A—C25A—H25A	109.5	H31"—C3"—H32"	107.6
C10A—C25A—H25B	109.5	O3"—C4"—O4"	123.6 (3)
H25A—C25A—H25B	109.5	O3"—C4"—C3"	119.6 (3)
C10A—C25A—H25C	109.5	O4"—C4"—C3"	116.7 (3)
H25A—C25A—H25C	109.5	C1"—O1"—C3B	116.9 (3)
H25B—C25A—H25C	109.5	C4"—O3"—Na1	109.9 (3)
C8A—C26A—H26A	109.5	Na1—O1W—H1W1	106.2
C8A—C26A—H26B	109.5	Na1—O1W—H2W1	121.9
H26A—C26A—H26B	109.5	H1W1—O1W—H2W1	106.9
C8A—C26A—H26C	109.5	Na1—O2W—H1W2	115.7
H26A—C26A—H26C	109.5	Na1—O2W—H2W2	129.0
H26B—C26A—H26C	109.5	H1W2—O2W—H2W2	108.1
C14A—C27A—H27A	109.5	O1S'—C2S1—C1S'	124.9 (10)
C14A—C27A—H27B	109.5	O1S1—C2S1—C3S1	131.6 (9)
H27A—C27A—H27B	109.5	O1S1—C2S1—C1S1	106.5 (8)
C14A—C27A—H27C	109.5	C3S1—C2S1—C1S1	121.9 (9)
H27A—C27A—H27C	109.5	O1S'—C2S1—C3S'	112.9 (8)
H27B—C27A—H27C	109.5	C1S'—C2S1—C3S'	122.3 (10)
C17A—C28A—H28A	109.5	C2S2—C1S2—H1S2	109.5
C17A—C28A—H28B	109.5	C2S2—C1S2—H2S2	109.5
H28A—C28A—H28B	109.5	H1S2—C1S2—H2S2	109.5
C17A—C28A—H28C	109.5	C2S2—C1S2—H3S2	109.5
H28A—C28A—H28C	109.5	H1S2—C1S2—H3S2	109.5
H28B—C28A—H28C	109.5	H2S2—C1S2—H3S2	109.5
C20A—C29A—H29A	109.5	C3S2—C4S2—H6S2	109.5
C20A—C29A—H29B	109.5	C3S2—C4S2—H7S2	109.5
H29A—C29A—H29B	109.5	H6S2—C4S2—H7S2	109.5
C20A—C29A—H29C	109.5	C3S2—C4S2—H8S2	109.5
H29A—C29A—H29C	109.5	H6S2—C4S2—H8S2	109.5
H29B—C29A—H29C	109.5	H7S2—C4S2—H8S2	109.5
O31A—C30A—O30A	123.1 (4)	O1S"—C3S2—C4S2	125.6 (13)
O31A—C30A—C20A	124.0 (3)	O1S"—C3S2—C2S2	130.4 (13)
O30A—C30A—C20A	112.9 (4)	C4S2—C3S2—C2S2	103.4 (9)
C30A—O30A—H30A	109.5	C4S2—C3S2—H4S2	111.1
O2'—C1'—O1'	125.1 (3)	C2S2—C3S2—H4S2	111.1
O2'—C1'—C2'	124.0 (3)	C4S2—C3S2—H5S2	111.1
O1'—C1'—C2'	110.9 (3)	C2S2—C3S2—H5S2	111.1
C3'—C2'—C1'	111.5 (3)	H4S2—C3S2—H5S2	109.0
C3'—C2'—H21'	109.3	C2S1—O1S1—Na1	166.1 (7)
C1'—C2'—H21'	109.3	C2S1—C1S1—H1S1	109.5
C3'—C2'—H22'	109.3	C2S1—C1S1—H2S1	109.5
C1'—C2'—H22'	109.3	H1S1—C1S1—H2S1	109.5
H21'—C2'—H22'	108.0	C2S1—C1S1—H3S1	109.5
C4'—C3'—C2'	113.8 (3)	H1S1—C1S1—H3S1	109.5
C4'—C3'—H31'	108.8	H2S1—C1S1—H3S1	109.5
C2'—C3'—H31'	108.8	C2S1—C3S1—C4S1	115.1 (12)
C4'—C3'—H32'	108.8	C2S1—C3S1—H4S1	108.5
C2'—C3'—H32'	108.8	C4S1—C3S1—H4S1	108.5
H31'—C3'—H32'	107.7	C2S1—C3S1—H5S1	108.5
O4'—C4'—O3'	123.6 (3)	C4S1—C3S1—H5S1	108.5
O4'—C4'—C3'	123.7 (4)	H4S1—C3S1—H5S1	107.5
O3'—C4'—C3'	112.7 (3)	C3S1—C4S1—H6S1	109.5
C1'—O1'—C3A	116.5 (2)	C3S1—C4S1—H7S1	109.5
C4'—O4'—Na1	139.6 (4)	H6S1—C4S1—H7S1	109.5
C4'—O3'—H3O'	109.5	C3S1—C4S1—H8S1	109.5
C2B—C1B—C10B	112.4 (2)	H6S1—C4S1—H8S1	109.5
C2B—C1B—H1B1	109.1	H7S1—C4S1—H8S1	109.5
C10B—C1B—H1B1	109.1	O1S2—C2S2—C3S2	135.6 (13)
C2B—C1B—H1B2	109.1	O1S2—C2S2—C1S2	122.5 (12)
C10B—C1B—H1B2	109.1	C3S2—C2S2—C1S2	101.1 (8)
H1B1—C1B—H1B2	107.9	C3S2—C2S2—H1S"	111.5
C3B—C2B—C1B	109.7 (3)	C1S2—C2S2—H1S"	111.5
C3B—C2B—H2B1	109.7	C3S2—C2S2—H2S"	111.5
C1B—C2B—H2B1	109.7	C1S2—C2S2—H2S"	111.5
C3B—C2B—H2B2	109.7	H1S"—C2S2—H2S"	109.4
C1B—C2B—H2B2	109.7	C2S1—O1S'—Na1	132.4 (8)
H2B1—C2B—H2B2	108.2	C2S1—C1S'—H1S'	109.5
O1"—C3B—C2B	108.9 (3)	C2S1—C1S'—H2S'	109.5
O1"—C3B—C4B	108.8 (2)	H1S'—C1S'—H2S'	109.5
C2B—C3B—C4B	114.4 (3)	C2S1—C1S'—H3S'	109.5
O1"—C3B—H3B	108.2	H1S'—C1S'—H3S'	109.5
C2B—C3B—H3B	108.2	H2S'—C1S'—H3S'	109.5
C4B—C3B—H3B	108.2	C2S1—C3S'—C4S'	114.3 (12)
C24B—C4B—C3B	107.0 (3)	C2S1—C3S'—H4S'	108.7
C24B—C4B—C23B	107.9 (3)	C4S'—C3S'—H4S'	108.7
C3B—C4B—C23B	111.7 (3)	C2S1—C3S'—H5S'	108.7
C24B—C4B—C5B	108.8 (3)	C4S'—C3S'—H5S'	108.7
C3B—C4B—C5B	106.0 (2)	H4S'—C3S'—H5S'	107.6
C23B—C4B—C5B	115.0 (3)	C3S'—C4S'—H6S'	109.5
C6B—C5B—C10B	110.4 (3)	C3S'—C4S'—H7S'	109.5
C6B—C5B—C4B	113.6 (3)	H6S'—C4S'—H7S'	109.5
C10B—C5B—C4B	117.0 (3)	C3S'—C4S'—H8S'	109.5
C6B—C5B—H5B	104.9	H6S'—C4S'—H8S'	109.5
C10B—C5B—H5B	104.9	H7S'—C4S'—H8S'	109.5
C10A—C1A—C2A—C3A	−58.3 (4)	C3B—C4B—C5B—C10B	52.7 (4)
C1A—C2A—C3A—O1'	−178.7 (3)	C23B—C4B—C5B—C10B	−71.3 (4)
C1A—C2A—C3A—C4A	60.3 (4)	C10B—C5B—C6B—C7B	−65.5 (4)
O1'—C3A—C4A—C24A	66.4 (3)	C4B—C5B—C6B—C7B	160.9 (3)
C2A—C3A—C4A—C24A	−171.7 (3)	C5B—C6B—C7B—C8B	56.7 (4)
O1'—C3A—C4A—C23A	−52.1 (4)	C6B—C7B—C8B—C26B	76.5 (3)
C2A—C3A—C4A—C23A	69.8 (4)	C6B—C7B—C8B—C9B	−44.5 (4)
O1'—C3A—C4A—C5A	−177.4 (3)	C6B—C7B—C8B—C14B	−162.8 (3)
C2A—C3A—C4A—C5A	−55.4 (4)	C7B—C8B—C9B—C11B	177.2 (3)
C3A—C4A—C5A—C6A	−175.5 (3)	C26B—C8B—C9B—C11B	57.9 (3)
C24A—C4A—C5A—C6A	−60.9 (4)	C14B—C8B—C9B—C11B	−63.1 (3)
C23A—C4A—C5A—C6A	60.8 (4)	C7B—C8B—C9B—C10B	43.5 (4)
C3A—C4A—C5A—C10A	52.9 (4)	C26B—C8B—C9B—C10B	−75.8 (4)
C24A—C4A—C5A—C10A	167.5 (3)	C14B—C8B—C9B—C10B	163.1 (3)
C23A—C4A—C5A—C10A	−70.8 (3)	C2B—C1B—C10B—C25B	−70.4 (4)
C4A—C5A—C6A—C7A	161.2 (3)	C2B—C1B—C10B—C5B	53.4 (4)
C10A—C5A—C6A—C7A	−64.3 (4)	C2B—C1B—C10B—C9B	167.5 (3)
C5A—C6A—C7A—C8A	57.0 (4)	C6B—C5B—C10B—C25B	−63.3 (4)
C6A—C7A—C8A—C26A	74.0 (3)	C4B—C5B—C10B—C25B	68.6 (4)
C6A—C7A—C8A—C9A	−45.8 (4)	C6B—C5B—C10B—C1B	175.5 (3)
C6A—C7A—C8A—C14A	−165.1 (3)	C4B—C5B—C10B—C1B	−52.6 (4)
C7A—C8A—C9A—C11A	178.9 (3)	C6B—C5B—C10B—C9B	60.5 (3)
C26A—C8A—C9A—C11A	60.3 (3)	C4B—C5B—C10B—C9B	−167.7 (3)
C14A—C8A—C9A—C11A	−60.7 (3)	C11B—C9B—C10B—C25B	−56.3 (3)
C7A—C8A—C9A—C10A	44.8 (4)	C8B—C9B—C10B—C25B	73.9 (3)
C26A—C8A—C9A—C10A	−73.8 (3)	C11B—C9B—C10B—C1B	64.2 (4)
C14A—C8A—C9A—C10A	165.2 (3)	C8B—C9B—C10B—C1B	−165.7 (3)
C2A—C1A—C10A—C25A	−71.2 (3)	C11B—C9B—C10B—C5B	179.0 (3)
C2A—C1A—C10A—C5A	53.1 (4)	C8B—C9B—C10B—C5B	−50.9 (4)
C2A—C1A—C10A—C9A	167.2 (3)	C10B—C9B—C11B—O11B	−9.6 (5)
C6A—C5A—C10A—C25A	−64.8 (3)	C8B—C9B—C11B—O11B	−144.1 (4)
C4A—C5A—C10A—C25A	67.9 (4)	C10B—C9B—C11B—C12B	171.9 (3)
C6A—C5A—C10A—C1A	174.5 (3)	C8B—C9B—C11B—C12B	37.4 (4)
C4A—C5A—C10A—C1A	−52.8 (4)	O11B—C11B—C12B—C13B	175.2 (4)
C6A—C5A—C10A—C9A	58.8 (3)	C9B—C11B—C12B—C13B	−6.1 (5)
C4A—C5A—C10A—C9A	−168.5 (3)	C11B—C12B—C13B—C18B	176.3 (3)
C11A—C9A—C10A—C25A	−56.1 (3)	C11B—C12B—C13B—C14B	1.5 (5)
C8A—C9A—C10A—C25A	74.7 (3)	C12B—C13B—C14B—C27B	92.2 (4)
C11A—C9A—C10A—C1A	63.7 (4)	C18B—C13B—C14B—C27B	−82.5 (3)
C8A—C9A—C10A—C1A	−165.6 (3)	C12B—C13B—C14B—C15B	−151.2 (3)
C11A—C9A—C10A—C5A	178.7 (3)	C18B—C13B—C14B—C15B	34.1 (4)
C8A—C9A—C10A—C5A	−50.6 (4)	C12B—C13B—C14B—C8B	−28.5 (4)
C8A—C9A—C11A—O11A	−147.1 (3)	C18B—C13B—C14B—C8B	156.8 (3)
C10A—C9A—C11A—O11A	−12.1 (5)	C7B—C8B—C14B—C13B	179.4 (3)
C8A—C9A—C11A—C12A	33.4 (4)	C26B—C8B—C14B—C13B	−62.0 (3)
C10A—C9A—C11A—C12A	168.5 (3)	C9B—C8B—C14B—C13B	58.8 (3)
O11A—C11A—C12A—C13A	176.1 (3)	C7B—C8B—C14B—C27B	62.1 (3)
C9A—C11A—C12A—C13A	−4.5 (5)	C26B—C8B—C14B—C27B	−179.2 (3)
C11A—C12A—C13A—C18A	178.6 (3)	C9B—C8B—C14B—C27B	−58.4 (3)
C11A—C12A—C13A—C14A	3.5 (5)	C7B—C8B—C14B—C15B	−57.1 (3)
C12A—C13A—C14A—C27A	89.6 (4)	C26B—C8B—C14B—C15B	61.6 (3)
C18A—C13A—C14A—C27A	−85.4 (3)	C9B—C8B—C14B—C15B	−177.7 (3)
C12A—C13A—C14A—C15A	−154.1 (3)	C13B—C14B—C15B—C16B	−42.0 (4)
C18A—C13A—C14A—C15A	30.9 (4)	C27B—C14B—C15B—C16B	74.0 (4)
C12A—C13A—C14A—C8A	−31.5 (4)	C8B—C14B—C15B—C16B	−164.0 (3)
C18A—C13A—C14A—C8A	153.4 (3)	C14B—C15B—C16B—C17B	57.8 (4)
C7A—C8A—C14A—C13A	−179.5 (2)	C15B—C16B—C17B—C28B	58.2 (4)
C26A—C8A—C14A—C13A	−60.5 (3)	C15B—C16B—C17B—C22B	177.5 (3)
C9A—C8A—C14A—C13A	59.7 (3)	C15B—C16B—C17B—C18B	−60.8 (4)
C7A—C8A—C14A—C27A	63.0 (3)	C12B—C13B—C18B—C19B	−86.3 (4)
C26A—C8A—C14A—C27A	−178.0 (3)	C14B—C13B—C18B—C19B	88.5 (3)
C9A—C8A—C14A—C27A	−57.8 (3)	C12B—C13B—C18B—C17B	146.5 (3)
C7A—C8A—C14A—C15A	−55.7 (3)	C14B—C13B—C18B—C17B	−38.8 (4)
C26A—C8A—C14A—C15A	63.2 (3)	C16B—C17B—C18B—C13B	49.8 (4)
C9A—C8A—C14A—C15A	−176.5 (3)	C28B—C17B—C18B—C13B	−70.2 (4)
C13A—C14A—C15A—C16A	−38.7 (4)	C22B—C17B—C18B—C13B	171.9 (3)
C27A—C14A—C15A—C16A	77.4 (3)	C16B—C17B—C18B—C19B	−75.4 (3)
C8A—C14A—C15A—C16A	−160.4 (3)	C28B—C17B—C18B—C19B	164.5 (3)
C14A—C15A—C16A—C17A	56.5 (4)	C22B—C17B—C18B—C19B	46.7 (4)
C15A—C16A—C17A—C28A	58.6 (4)	C13B—C18B—C19B—C20B	−178.9 (3)
C15A—C16A—C17A—C22A	177.7 (3)	C17B—C18B—C19B—C20B	−52.3 (4)
C15A—C16A—C17A—C18A	−61.4 (4)	C18B—C19B—C20B—C30B	−66.1 (4)
C12A—C13A—C18A—C19A	−85.3 (4)	C18B—C19B—C20B—C21B	55.7 (4)
C14A—C13A—C18A—C19A	89.8 (3)	C18B—C19B—C20B—C29B	176.4 (3)
C12A—C13A—C18A—C17A	147.2 (3)	C30B—C20B—C21B—C22B	66.1 (4)
C14A—C13A—C18A—C17A	−37.8 (4)	C29B—C20B—C21B—C22B	−177.0 (3)
C16A—C17A—C18A—C13A	50.7 (4)	C19B—C20B—C21B—C22B	−57.2 (4)
C28A—C17A—C18A—C13A	−69.8 (4)	C20B—C21B—C22B—C17B	56.9 (4)
C22A—C17A—C18A—C13A	172.4 (3)	C16B—C17B—C22B—C21B	71.9 (4)
C16A—C17A—C18A—C19A	−74.9 (4)	C28B—C17B—C22B—C21B	−167.6 (3)
C28A—C17A—C18A—C19A	164.6 (3)	C18B—C17B—C22B—C21B	−49.5 (4)
C22A—C17A—C18A—C19A	46.8 (4)	C21B—C20B—C30B—O31B	25.9 (5)
C13A—C18A—C19A—C20A	−178.3 (3)	C29B—C20B—C30B—O31B	−94.0 (5)
C17A—C18A—C19A—C20A	−50.9 (4)	C19B—C20B—C30B—O31B	146.5 (4)
C18A—C19A—C20A—C30A	−68.5 (4)	C21B—C20B—C30B—O30B	−157.0 (3)
C18A—C19A—C20A—C29A	174.1 (4)	C29B—C20B—C30B—O30B	83.1 (4)
C18A—C19A—C20A—C21A	54.2 (5)	C19B—C20B—C30B—O30B	−36.4 (4)
C30A—C20A—C21A—C22A	65.5 (4)	O30B—C30B—O31B—Na1^ii	−17.0 (7)
C19A—C20A—C21A—C22A	−57.2 (5)	C20B—C30B—O31B—Na1^ii	159.9 (3)
C29A—C20A—C21A—C22A	−176.6 (3)	O2"—C1"—C2"—C3"	−0.8 (7)
C20A—C21A—C22A—C17A	59.1 (5)	O1"—C1"—C2"—C3"	177.0 (4)
C16A—C17A—C22A—C21A	68.3 (4)	C1"—C2"—C3"—C4"	172.8 (4)
C28A—C17A—C22A—C21A	−171.1 (3)	C2"—C3"—C4"—O3"	−28.1 (7)
C18A—C17A—C22A—C21A	−52.3 (4)	C2"—C3"—C4"—O4"	153.2 (5)
C19A—C20A—C30A—O31A	−17.8 (5)	O2"—C1"—O1"—C3B	−3.7 (6)
C29A—C20A—C30A—O31A	101.3 (5)	C2"—C1"—O1"—C3B	178.5 (3)
C21A—C20A—C30A—O31A	−138.7 (4)	C2B—C3B—O1"—C1"	101.2 (4)
C19A—C20A—C30A—O30A	165.3 (3)	C4B—C3B—O1"—C1"	−133.5 (3)
C29A—C20A—C30A—O30A	−75.6 (4)	O4"—C4"—O3"—Na1	81.9 (6)
C21A—C20A—C30A—O30A	44.5 (4)	C3"—C4"—O3"—Na1	−96.7 (4)
O2'—C1'—C2'—C3'	−2.1 (5)	O1S'—C2S1—O1S1—Na1	30 (3)
O1'—C1'—C2'—C3'	179.6 (3)	C1S'—C2S1—O1S1—Na1	−166 (3)
C1'—C2'—C3'—C4'	169.4 (3)	C3S1—C2S1—O1S1—Na1	15 (4)
C2'—C3'—C4'—O4'	2.5 (6)	C1S1—C2S1—O1S1—Na1	−164 (3)
C2'—C3'—C4'—O3'	−177.1 (4)	C3S'—C2S1—O1S1—Na1	−7 (5)
O2'—C1'—O1'—C3A	−5.3 (5)	O1S1—C2S1—C3S1—C4S1	1 (2)
C2'—C1'—O1'—C3A	173.0 (3)	O1S'—C2S1—C3S1—C4S1	−8.5 (14)
C2A—C3A—O1'—C1'	94.9 (3)	C1S'—C2S1—C3S1—C4S1	−176.8 (16)
C4A—C3A—O1'—C1'	−140.3 (3)	C1S1—C2S1—C3S1—C4S1	−179.9 (12)
O3'—C4'—O4'—Na1	66.3 (6)	C3S'—C2S1—C3S1—C4S1	149 (4)
C3'—C4'—O4'—Na1	−113.4 (5)	O1S"—C3S2—C2S2—O1S2	−150.8 (18)
C10B—C1B—C2B—C3B	−58.8 (4)	C4S2—C3S2—C2S2—O1S2	37 (2)
C1B—C2B—C3B—O1"	−177.1 (3)	O1S"—C3S2—C2S2—C1S2	18.3 (19)
C1B—C2B—C3B—C4B	60.9 (4)	C4S2—C3S2—C2S2—C1S2	−153.4 (9)
O1"—C3B—C4B—C24B	66.3 (4)	O1S1—C2S1—O1S'—Na1	−8.7 (8)
C2B—C3B—C4B—C24B	−171.6 (3)	C1S'—C2S1—O1S'—Na1	−28.9 (17)
O1"—C3B—C4B—C23B	−51.6 (4)	C3S1—C2S1—O1S'—Na1	160.1 (10)
C2B—C3B—C4B—C23B	70.4 (4)	C1S1—C2S1—O1S'—Na1	−33 (2)
O1"—C3B—C4B—C5B	−177.7 (3)	C3S'—C2S1—O1S'—Na1	151.3 (10)
C2B—C3B—C4B—C5B	−55.7 (4)	O1S1—C2S1—C3S'—C4S'	22 (3)
C24B—C4B—C5B—C6B	−62.1 (4)	O1S'—C2S1—C3S'—C4S'	−2.3 (17)
C3B—C4B—C5B—C6B	−176.9 (3)	C1S'—C2S1—C3S'—C4S'	177.9 (14)
C23B—C4B—C5B—C6B	59.1 (4)	C3S1—C2S1—C3S'—C4S'	−27 (2)
C24B—C4B—C5B—C10B	167.5 (3)	C1S1—C2S1—C3S'—C4S'	180.0 (13)

Symmetry codes: (i) −x+1, y−1/2, −z+1; (ii) −x+1, y+1/2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3′—H3O′···O4"	0.84	1.69	2.520 (4)	168
O1W—H2W1···O1S2	0.84	2.16	2.932 (14)	154
O30A—H30A···O3"^iii	0.84	1.88	2.676 (5)	157
O30B—H30B···O1W^ii	0.84	1.81	2.642 (5)	171
O1W—H1W1···O4"^iv	0.84	1.92	2.714 (5)	156
O2W—H2W2···O3′^iv	0.84	2.15	2.906 (5)	150
O2W—H1W2···O31A^v	0.84	1.99	2.829 (5)	176

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