Guest differentiation in a 6^I,6^II-disubstituted β-cyclo­dextrin

The structure of 6^I,6^II-di­deoxy-6^I-(p-methyl­benzyl­thio)-6^II- phenyl­thio-β-cyclo­dextrin tetradecahydrate, C₅₆H₈₂O₃₃S₂·14H₂O, has been determined. Of the two substituents, only the phenyl­thio moiety is included in the cavity of adjacent disubstituted β-cyclo­dextrin (β-CD) units, forming a helical polymer.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.014 Å
• Disorder in solvent or counterion
• R factor = 0.096
• wR factor = 0.255
• Data-to-parameter ratio = 10.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



RFACR_01  Alert C The value of the weighted R factor is > 0.25
          Weighted R factor given   0.255

RINTA_01  Alert C The value of Rint is greater than 0.10
          Rint given   0.118

PLAT_213  Alert C Atom O6F     has ADP max/min Ratio ...........       3.30 prolate

PLAT_302  Alert C Anion/Solvent Disorder .......................       7.00 Perc.

General Notes



REFLT_03
         From the CIF: _diffrn_reflns_theta_max           28.28
         From the CIF: _reflns_number_total               9891
         Count of symmetry unique reflns         9945
         Completeness (_total/calc)             99.46%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured         0
         Fraction of Friedel pairs measured     0.000
         Are heavy atom types Z>Si present          yes
          WARNING: Large fraction of Friedel related reflns may
                   be needed to determine absolute structure


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 4 Alert Level C = Please check

---

S1. Comment

As compared to the abundance of cyclodextrin (CD) inclusion compounds which have been determined by X-ray crystallography (Saenger, 1984; Harata, 1996), relatively few structures of substituted CD's other than O-methylated derivatives have been elucidated (Harata, 1998). In the case of β-CD's monosubstituted at the primary carbon (C-6), the tethered substituent of one β-CD unit, such as t-butylthio (Hirotsu et al., 1982; Fujita et al., 1985), phenylthio and phenylsulfinyl (Kamitori et al., 1987), azido (Charpin et al., 1990), 2-hydroxypropyloxy (Harata et al., 1991) and (6-aminohexyl)amino (Mentzafos et al., 1996), is included in the cavity of another substituted β-CD. This simultaneous functioning of a molecule as host and guest provides unique three-dimensional self-assemblies, most notably helical polymers (Hirotsu et al., 1982; Kamitori et al., 1987). We report herein the X-ray crystallographic study of 6^I,6^II-dideoxy-6^I-(p-methylbenzylthio)-6^II-phenylthio-β-cyclo- dextrin, (I), a β-CD derivative carrying two different substituents at the primary C-6 of vicinal glucopyranosyl residues, with the unique result that exclusively the phenylthio moiety is intermolecularly included into the cavity of another unit, making it a unique case of guest differentiation. The molecular structure of (I) is shown in Fig. 1. The β-CD-macrocycle has an approximate sevenfold axis and a round shape, with all glucose residues in the ⁴C₁ chair conformation. The secondary hydroxyl groups between neighbouring glucose residues form intramolecular hydrogen bonds, which may maintain the round shape of the cyclodextrin ring; the seven glycosidic O4 atoms are coplanar within 0.11 Å. The heptagon composed of seven O4 atoms is approximately regular since the side lengths of the heptagon are in the range 4.33 (7)–4.46 (7) Å and the O—O—O angles vary from 124.8 (2) to 133.5 (2)°. The glucose residues are inclined to the perpendicular axis of the O4 atoms plane to make the hydrophobic cavity smaller at the primary hydroxyl site. The packing of the disubstituted β-CD macrocycles is unique in such as of the two residues that may be included intermoleculary into the cavity of another molecule, exclusively the phenylthio group is selected for penetrating the cavity from the wider secondary hydroxyl group side (Fig. 2), thereby providing a most interesting case of guest differentiation by a β-CD cavity. The methylbenzylthio moiety, on the other hand, is partially spread over the top of its own primary hydroxyl group side, thus capping in part the narrower opening of the β-CD macrocycle, making this supramolecular self-assembly a unique example of crystal engineering. The guest host staples surrounded by crystal water molecules run parallel to the x axis. As seen in Fig. 3 the hydrophobic cores are clearely separated from the hydrophilic surface and the crystal water molecules.

S2. Experimental

The title compound was synthesized as described elsewhere (Fujita et al., 2003). Colourless crystals were obtained from a water–acetonitrile (4:1) solution. The structure has been determined at low temperature (173 K).

S3. Refinement

H atoms were treated as riding atoms. The positions of the H atoms of the crystal water molecules were calculated with the program HYDROGEN (Nardelli, 1999) and included into the refinement with constrained atomic coordinates. A disorder of the phenyl ring was resolved by two sets of atomic coordinates and isotropic refinement.

Computing details

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997) and HYDROGEN (Nardelli, 1999); molecular graphics: PLATON (Spek, 1999); software used to prepare material for publication: SHELXL97 and IUCr SHELXL97 template.

Figures

	Fig. 1. A view of (I) from the secondary OH group side with the atomic numbering scheme. Displacement ellipsoids are drawn at the 30% probability level.
	Fig. 2. A packing diagram of (I), showing the guest–host staple. The H atoms and the solvent water molecules have been omitted and the view is along the y axis.
	Fig. 3. A packing diagram, viewed along the x axis, showing the hydrophobic guest–host staples surrounded by OH groups and crystal water molecules.

6^I,6^II-dideoxy-6^I-(p-methylbenzylthio)-6^II-phenylthio-β-cyclodextrin tetradecahydrate

Crystal data

C56H82O33S2·14H2O	Dx = 1.442 Mg m^−3
Mr = 1599.56	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 34217 reflections
a = 14.4635 (7) Å	θ = 1.6–24.7°
b = 17.337 (1) Å	µ = 0.18 mm^−1
c = 29.388 (2) Å	T = 173 K
V = 7369.1 (7) Å^3	Prism, colourless
Z = 4	0.30 × 0.20 × 0.20 mm
F(000) = 3416

Data collection

Stoe IPDS 2 diffractometer	4958 reflections with I > 2σ(I)
Radiation source: sealed tube X-ray tube 12 x 0.4mm long-fine-focus	Rint = 0.118
Plane graphite monochromator	θmax = 28.3°, θmin = 1.6°
Detector resolution: 6.67 pixels mm^-1	h = −18→19
rotation method scans	k = −23→20
34217 measured reflections	l = −39→38
9891 independent reflections

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)] = 0.096	H-atom parameters constrained
wR(F^2) = 0.255	w = 1/[σ^2(Fo^2) + (0.1146P)^2 + 1.2217P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max = 0.003
9891 reflections	Δρmax = 0.71 e Å^−3
941 parameters	Δρmin = −0.46 e Å^−3
700 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0116 (9)

Special details

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
O4G	−0.0983 (4)	−0.3773 (3)	0.13131 (19)	0.0361 (13)
C1A	−0.1657 (6)	−0.4349 (5)	0.1211 (3)	0.043 (2)
H1A	−0.1861	−0.4600	0.1500	0.052*
O5A	−0.2436 (4)	−0.4007 (3)	0.0996 (2)	0.0427 (14)
C2A	−0.1217 (6)	−0.4947 (5)	0.0908 (3)	0.041 (2)
H2A	−0.1683	−0.5363	0.0852	0.049*
O2A	−0.0447 (4)	−0.5285 (3)	0.1139 (2)	0.0472 (15)
H2OA	−0.0209	−0.4958	0.1314	0.057*
C3A	−0.0965 (6)	−0.4597 (5)	0.0452 (3)	0.041 (2)
H3A	−0.0470	−0.4201	0.0496	0.049*
O3A	−0.0625 (5)	−0.5202 (4)	0.0168 (2)	0.0520 (17)
H3OA	−0.0459	−0.5018	−0.0083	0.062*
C4A	−0.1806 (6)	−0.4220 (5)	0.0245 (3)	0.0380 (19)
H4A	−0.2281	−0.4624	0.0178	0.046*
C5A	−0.2206 (6)	−0.3637 (5)	0.0574 (3)	0.044 (2)
H5A	−0.1736	−0.3226	0.0632	0.052*
C6A	−0.3099 (6)	−0.3263 (6)	0.0416 (3)	0.047 (2)
H6A1	−0.3588	−0.3662	0.0410	0.057*
H6A2	−0.3011	−0.3079	0.0100	0.057*
C7A	−0.2561 (8)	−0.1815 (6)	0.0661 (6)	0.091 (5)
H7A1	−0.2084	−0.1901	0.0897	0.109*
H7A2	−0.2279	−0.1929	0.0361	0.109*
O4F	0.0314 (4)	−0.1889 (3)	0.20543 (18)	0.0353 (13)
C1G	0.0060 (6)	−0.2482 (5)	0.2366 (3)	0.0353 (18)
H1G	0.0233	−0.2317	0.2680	0.042*
O5G	−0.0912 (4)	−0.2616 (3)	0.23503 (19)	0.0382 (13)
C2G	0.0587 (6)	−0.3214 (5)	0.2248 (3)	0.0375 (19)
H2G	0.0467	−0.3607	0.2491	0.045*
O2G	0.1551 (5)	−0.3040 (4)	0.2244 (2)	0.0473 (15)
H2OG	0.1771	−0.3140	0.1986	0.057*
C3G	0.0268 (6)	−0.3537 (4)	0.1797 (3)	0.0311 (17)
H3G	0.0480	−0.3173	0.1555	0.037*
O3G	0.0665 (4)	−0.4281 (3)	0.1699 (2)	0.0385 (14)
H3OG	0.1243	−0.4240	0.1681	0.046*
C4G	−0.0780 (6)	−0.3596 (5)	0.1762 (3)	0.040 (2)
H4G	−0.1005	−0.4020	0.1964	0.048*
C5G	−0.1228 (6)	−0.2838 (4)	0.1904 (3)	0.0313 (17)
H5G	−0.1039	−0.2430	0.1682	0.038*
C6G	−0.2273 (7)	−0.2858 (6)	0.1926 (3)	0.044 (2)
H6G1	−0.2505	−0.2354	0.2036	0.053*
H6G2	−0.2526	−0.2946	0.1617	0.053*
O6G	−0.2585 (4)	−0.3457 (3)	0.2225 (2)	0.0432 (14)
H6OG	−0.2571	−0.3298	0.2494	0.052*
O4E	0.0994 (4)	0.0374 (3)	0.15288 (19)	0.0397 (14)
C1F	0.1068 (7)	0.0399 (5)	0.2014 (3)	0.044 (2)
H1F	0.1256	0.0930	0.2109	0.053*
O5F	0.0229 (5)	0.0213 (3)	0.2222 (2)	0.0514 (18)
C2F	0.1807 (7)	−0.0166 (5)	0.2156 (3)	0.045 (2)
H2F	0.1893	−0.0129	0.2493	0.055*
O2F	0.2652 (5)	0.0030 (4)	0.1941 (2)	0.0527 (17)
H2OF	0.3092	−0.0190	0.2075	0.063*
C3F	0.1523 (7)	−0.0974 (5)	0.2040 (3)	0.042 (2)
H3F	0.1496	−0.1016	0.1701	0.050*
O3F	0.2193 (5)	−0.1527 (3)	0.2200 (2)	0.0481 (16)
H3OF	0.1974	−0.1974	0.2177	0.058*
C4F	0.0580 (7)	−0.1156 (5)	0.2222 (3)	0.041 (2)
H4F	0.0622	−0.1189	0.2561	0.049*
C5F	−0.0118 (7)	−0.0538 (5)	0.2102 (4)	0.052 (3)
H5F	−0.0221	−0.0551	0.1766	0.062*
C6F	−0.1060 (8)	−0.0630 (6)	0.2339 (5)	0.069 (4)
H6F1	−0.1480	−0.0212	0.2239	0.083*
H6F2	−0.1340	−0.1129	0.2250	0.083*
O6F	−0.0960 (7)	−0.0604 (5)	0.2816 (3)	0.095 (4)
H6OF	−0.0881	−0.0145	0.2899	0.114*
O4D	0.0773 (4)	0.1220 (3)	0.00996 (19)	0.0370 (13)
C1E	0.0940 (7)	0.1836 (5)	0.0415 (3)	0.044 (2)
H1E	0.0962	0.2332	0.0242	0.053*
O5E	0.0229 (5)	0.1883 (3)	0.0734 (2)	0.0505 (16)
C2E	0.1871 (7)	0.1707 (6)	0.0635 (4)	0.049 (2)
H2E	0.2038	0.2171	0.0821	0.059*
O2E	0.2546 (5)	0.1596 (4)	0.0295 (2)	0.0596 (19)
H2OE	0.2968	0.1311	0.0395	0.071*
C3E	0.1842 (6)	0.1002 (6)	0.0943 (3)	0.045 (2)
H3E	0.1727	0.0537	0.0749	0.054*
O3E	0.2702 (5)	0.0902 (5)	0.1170 (2)	0.065 (2)
H3OE	0.2608	0.0847	0.1450	0.078*
C4E	0.1050 (7)	0.1080 (5)	0.1277 (3)	0.044 (2)
H4E	0.1172	0.1519	0.1489	0.052*
C5E	0.0157 (7)	0.1217 (6)	0.1023 (3)	0.051 (2)
H5E	0.0057	0.0761	0.0820	0.062*
C6E	−0.0758 (16)	0.1345 (8)	0.1296 (5)	0.131 (9)
H6E1	−0.1284	0.1442	0.1088	0.158*
H6E2	−0.0902	0.0891	0.1487	0.158*
O6E	−0.0578 (10)	0.1993 (11)	0.1566 (4)	0.174 (8)
H6OE	−0.0711	0.2395	0.1420	0.208*
O4C	−0.0057 (4)	0.0125 (3)	−0.11787 (19)	0.0375 (13)
C1D	0.0024 (6)	0.0919 (5)	−0.1253 (3)	0.040 (2)
H1D	−0.0137	0.1041	−0.1576	0.048*
O5D	−0.0569 (4)	0.1336 (3)	−0.0956 (2)	0.0432 (15)
C2D	0.1037 (6)	0.1135 (5)	−0.1161 (3)	0.042 (2)
H2D	0.1110	0.1695	−0.1236	0.051*
O2D	0.1637 (4)	0.0720 (4)	−0.1450 (2)	0.0472 (15)
H2OD	0.1528	0.0246	−0.1426	0.057*
C3D	0.1276 (5)	0.1035 (5)	−0.0662 (3)	0.038 (2)
H3D	0.1276	0.0472	−0.0589	0.045*
O3D	0.2182 (4)	0.1329 (4)	−0.0598 (2)	0.0506 (17)
H3OD	0.2327	0.1292	−0.0322	0.061*
C4D	0.0582 (6)	0.1433 (5)	−0.0363 (3)	0.0380 (19)
H4D	0.0651	0.2004	−0.0397	0.046*
C5D	−0.0407 (6)	0.1203 (5)	−0.0483 (3)	0.040 (2)
H5D	−0.0508	0.0646	−0.0411	0.048*
C6D	−0.1114 (7)	0.1694 (7)	−0.0233 (4)	0.058 (3)
H6D1	−0.1745	0.1531	−0.0321	0.069*
H6D2	−0.1046	0.1618	0.0099	0.069*
O6D	−0.0988 (6)	0.2504 (5)	−0.0342 (3)	0.078 (3)
H6OD	−0.1287	0.2775	−0.0156	0.094*
O4B	−0.1047 (4)	−0.2218 (3)	−0.1301 (2)	0.0445 (15)
C1C	−0.1208 (6)	−0.1840 (6)	−0.1724 (3)	0.047 (2)
H1C	−0.1516	−0.2208	−0.1938	0.056*
O5C	−0.1782 (4)	−0.1191 (4)	−0.1663 (2)	0.0462 (15)
C2C	−0.0277 (7)	−0.1610 (5)	−0.1919 (3)	0.046 (2)
H2C	−0.0382	−0.1376	−0.2226	0.055*
O2C	0.0326 (5)	−0.2250 (4)	−0.1972 (3)	0.0609 (19)
H2OC	0.0064	−0.2651	−0.1876	0.073*
C3C	0.0173 (6)	−0.1003 (5)	−0.1617 (3)	0.041 (2)
H3C	0.0356	−0.1248	−0.1322	0.050*
O3C	0.0975 (4)	−0.0698 (4)	−0.1830 (2)	0.0453 (15)
H3OC	0.1429	−0.0987	−0.1777	0.054*
C4C	−0.0478 (6)	−0.0349 (5)	−0.1521 (3)	0.040 (2)
H4C	−0.0563	−0.0038	−0.1805	0.048*
C5C	−0.1424 (6)	−0.0625 (5)	−0.1353 (3)	0.044 (2)
H5C	−0.1352	−0.0864	−0.1045	0.053*
C6C	−0.2140 (7)	−0.0008 (6)	−0.1330 (4)	0.054 (3)
H6C1	−0.1889	0.0438	−0.1160	0.065*
H6C2	−0.2289	0.0167	−0.1642	0.065*
O6C	−0.2952 (4)	−0.0265 (4)	−0.1116 (2)	0.0574 (19)
H6OC	−0.3344	0.0093	−0.1113	0.069*
O4A	−0.1532 (4)	−0.3864 (3)	−0.0167 (2)	0.0389 (13)
C1B	−0.1873 (6)	−0.4151 (5)	−0.0579 (3)	0.041 (2)
H1B	−0.2158	−0.4667	−0.0519	0.049*
O5B	−0.2571 (4)	−0.3658 (3)	−0.0767 (2)	0.0454 (15)
C2B	−0.1101 (7)	−0.4260 (6)	−0.0913 (3)	0.051 (2)
H2B	−0.1360	−0.4516	−0.1190	0.061*
O2B	−0.0419 (5)	−0.4750 (4)	−0.0727 (2)	0.0613 (19)
H2OB	−0.0086	−0.4925	−0.0937	0.074*
C3B	−0.0702 (6)	−0.3488 (6)	−0.1054 (3)	0.043 (2)
H3B	−0.0406	−0.3243	−0.0783	0.052*
O3B	−0.0022 (5)	−0.3589 (4)	−0.1397 (2)	0.0593 (19)
H3OB	0.0498	−0.3462	−0.1293	0.071*
C4B	−0.1465 (6)	−0.2967 (5)	−0.1223 (3)	0.043 (2)
H4B	−0.1721	−0.3172	−0.1515	0.052*
C5B	−0.2222 (6)	−0.2907 (5)	−0.0875 (3)	0.043 (2)
H5B	−0.1973	−0.2661	−0.0593	0.051*
C6B	−0.3053 (6)	−0.2437 (6)	−0.1050 (3)	0.045 (2)
H6B1	−0.3386	−0.2758	−0.1275	0.054*
H6B2	−0.2808	−0.1982	−0.1215	0.054*
C7B	−0.4608 (6)	−0.2894 (6)	−0.0517 (3)	0.046 (2)
C8B	−0.5061 (12)	−0.3079 (14)	−0.0122 (7)	0.069 (7)*	0.50
H8B	−0.4976	−0.2731	0.0123	0.083*	0.50
C9B	−0.5635 (15)	−0.3713 (14)	−0.0033 (8)	0.064 (6)*	0.50
H9B	−0.5912	−0.3776	0.0258	0.077*	0.50
C10B	−0.5789 (15)	−0.4241 (14)	−0.0371 (7)	0.069 (7)*	0.50
H10B	−0.6164	−0.4681	−0.0315	0.082*	0.50
C11B	−0.5396 (14)	−0.4127 (11)	−0.0792 (8)	0.057 (6)*	0.50
H11B	−0.5511	−0.4471	−0.1037	0.069*	0.50
C12B	−0.4815 (14)	−0.3481 (9)	−0.0844 (6)	0.038 (5)*	0.50
H12B	−0.4526	−0.3428	−0.1133	0.045*	0.50
C13B	−0.5065 (9)	−0.2751 (9)	−0.0107 (4)	0.024 (3)*	0.50
H13B	−0.5005	−0.2272	0.0047	0.029*	0.50
C14B	−0.5616 (11)	−0.3348 (9)	0.0066 (6)	0.039 (4)*	0.50
H14B	−0.5955	−0.3274	0.0340	0.047*	0.50
C15B	−0.5665 (13)	−0.4040 (11)	−0.0160 (7)	0.046 (5)*	0.50
H15B	−0.5995	−0.4464	−0.0035	0.055*	0.50
C16B	−0.5217 (14)	−0.4103 (12)	−0.0579 (7)	0.053 (5)*	0.50
H16B	−0.5343	−0.4547	−0.0758	0.063*	0.50
C17B	−0.4596 (19)	−0.3560 (11)	−0.0756 (9)	0.079 (10)*	0.50
H17B	−0.4212	−0.3650	−0.1012	0.095*	0.50
C8A	−0.2851 (8)	−0.0980 (6)	0.0671 (5)	0.065 (3)
C9A	−0.3112 (8)	−0.0612 (7)	0.0292 (4)	0.063 (3)
H9A	−0.3164	−0.0898	0.0018	0.076*
C10A	−0.3310 (9)	0.0175 (7)	0.0284 (5)	0.073 (3)
H10A	−0.3471	0.0416	0.0005	0.088*
C11A	−0.3276 (8)	0.0599 (6)	0.0670 (5)	0.065 (3)
C12A	−0.3041 (9)	0.0198 (7)	0.1079 (5)	0.078 (4)
H12A	−0.3025	0.0469	0.1360	0.093*
C13A	−0.2839 (9)	−0.0577 (6)	0.1069 (4)	0.062 (3)
H13A	−0.2689	−0.0836	0.1344	0.074*
C14A	−0.3483 (12)	0.1454 (7)	0.0690 (8)	0.124 (7)
H141	−0.3443	0.1632	0.1005	0.149*
H142	−0.4107	0.1549	0.0573	0.149*
H143	−0.3033	0.1734	0.0503	0.149*
S6B	−0.38706 (17)	−0.21042 (15)	−0.06456 (8)	0.0476 (6)
S6A	−0.34991 (16)	−0.24698 (14)	0.07551 (8)	0.0457 (6)
O1W	0.409 (2)	−0.1579 (13)	0.2695 (5)	0.311 (17)
H1W	0.3586	−0.1530	0.2550	0.373*
H2W	0.4036	−0.1322	0.2937	0.373*
O2W	−0.5219 (6)	−0.8337 (4)	−0.0323 (3)	0.072 (2)
H3W	−0.5373	−0.8749	−0.0192	0.086*
H4W	−0.4734	−0.8423	−0.0471	0.086*
O3W	−0.3807 (7)	−0.8129 (5)	−0.1626 (3)	0.079 (2)
H5W	−0.4060	−0.8460	−0.1794	0.095*
H6W	−0.4215	−0.7813	−0.1545	0.095*
O4W	−0.2251 (7)	−0.7413 (6)	−0.1987 (3)	0.093 (3)
H7W	−0.2635	−0.7710	−0.1864	0.112*
H8W	−0.1805	−0.7355	−0.1807	0.112*
O5W	−0.0961 (11)	−0.7043 (7)	−0.1344 (4)	0.139 (5)
H9W	−0.0956	−0.7410	−0.1156	0.167*
H10W	−0.1162	−0.6650	−0.1209	0.167*
O6W	−0.6291 (9)	−0.8205 (8)	−0.1139 (5)	0.148 (6)
H11W	−0.6857	−0.8089	−0.1122	0.177*
H12W	−0.6255	−0.8654	−0.1243	0.177*
O7W	0.7427 (10)	0.1173 (10)	0.2151 (6)	0.188 (8)
H13W	0.7656	0.1378	0.2384	0.226*
H14W	0.7497	0.0694	0.2172	0.226*
O8W	0.4216 (14)	−0.0188 (14)	0.2339 (7)	0.262 (13)
H15W	0.4385	0.0028	0.2583	0.314*
H16W	0.4546	−0.0583	0.2305	0.314*
O9W	0.3823 (17)	0.3575 (19)	0.2314 (6)	0.329 (19)
H17W	0.4406	0.3525	0.2305	0.395*
H18W	0.3682	0.3663	0.2588	0.395*
O10W	−0.3511 (5)	0.1195 (5)	−0.0790 (3)	0.073 (2)
H19W	−0.3014	0.0942	−0.0793	0.088*
H20W	−0.3507	0.1489	−0.1018	0.088*
O11W	0.630 (2)	−0.0129 (14)	0.2222 (7)	0.271 (13)
H21W	0.6457	0.0339	0.2274	0.326*
H22W	0.6452	−0.0381	0.2457	0.326*
O12W	0.588 (3)	0.2103 (13)	0.1898 (8)	0.36 (2)
H23W	0.6135	0.1673	0.1941	0.429*
H24W	0.6254	0.2447	0.1987	0.429*
O13W	0.4908 (15)	0.0715 (19)	0.1505 (8)	0.35 (2)
H25W	0.5408	0.0756	0.1648	0.422*
H26W	0.4636	0.1139	0.1512	0.422*
O14W	0.814 (3)	0.370 (2)	0.1809 (13)	0.269 (16)*	0.70
H27W	0.8277	0.3771	0.2090	0.323*
H28W	0.7695	0.4015	0.1758	0.323*
O15W	0.728 (4)	0.302 (4)	0.205 (2)	0.21 (3)*	0.30

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O4G	0.046 (3)	0.025 (3)	0.038 (3)	−0.007 (3)	0.006 (3)	−0.006 (2)
C1A	0.043 (5)	0.037 (5)	0.050 (5)	−0.007 (4)	0.008 (4)	−0.007 (4)
O5A	0.033 (3)	0.045 (4)	0.050 (3)	−0.003 (3)	0.003 (3)	−0.002 (3)
C2A	0.038 (5)	0.035 (5)	0.049 (5)	0.000 (4)	0.005 (4)	−0.002 (4)
O2A	0.051 (4)	0.035 (3)	0.056 (4)	0.004 (3)	0.000 (3)	−0.006 (3)
C3A	0.036 (5)	0.037 (5)	0.048 (5)	0.002 (4)	0.002 (4)	−0.003 (4)
O3A	0.059 (4)	0.037 (3)	0.060 (4)	−0.001 (3)	0.020 (3)	−0.015 (3)
C4A	0.041 (5)	0.029 (4)	0.044 (5)	0.001 (4)	0.005 (4)	−0.011 (4)
C5A	0.041 (5)	0.038 (5)	0.051 (5)	0.003 (4)	0.000 (4)	−0.008 (4)
C6A	0.037 (5)	0.059 (6)	0.045 (5)	0.010 (4)	−0.001 (4)	−0.020 (5)
C7A	0.052 (7)	0.039 (6)	0.182 (15)	0.005 (5)	0.000 (9)	0.004 (8)
O4F	0.046 (3)	0.023 (3)	0.036 (3)	−0.006 (2)	0.013 (3)	−0.001 (2)
C1G	0.039 (5)	0.033 (4)	0.033 (4)	−0.006 (4)	0.010 (4)	0.002 (4)
O5G	0.041 (3)	0.037 (3)	0.037 (3)	−0.004 (3)	0.007 (3)	0.000 (2)
C2G	0.043 (5)	0.032 (4)	0.037 (5)	−0.001 (4)	0.006 (4)	0.000 (4)
O2G	0.050 (4)	0.048 (4)	0.044 (3)	0.001 (3)	−0.002 (3)	−0.005 (3)
C3G	0.044 (5)	0.021 (4)	0.028 (4)	0.004 (3)	0.006 (3)	−0.006 (3)
O3G	0.037 (3)	0.026 (3)	0.053 (4)	0.005 (2)	0.007 (3)	−0.004 (3)
C4G	0.046 (5)	0.034 (5)	0.040 (5)	0.007 (4)	0.004 (4)	0.001 (4)
C5G	0.045 (5)	0.022 (4)	0.026 (4)	−0.001 (3)	0.004 (3)	−0.001 (3)
C6G	0.051 (6)	0.043 (5)	0.039 (5)	−0.006 (4)	0.005 (4)	−0.001 (4)
O6G	0.044 (4)	0.035 (3)	0.050 (3)	−0.003 (3)	0.009 (3)	−0.004 (3)
O4E	0.055 (4)	0.023 (3)	0.041 (3)	0.001 (3)	0.013 (3)	0.000 (2)
C1F	0.065 (6)	0.029 (4)	0.039 (5)	−0.005 (4)	0.019 (4)	−0.009 (4)
O5F	0.073 (5)	0.022 (3)	0.059 (4)	−0.007 (3)	0.041 (4)	−0.007 (3)
C2F	0.061 (6)	0.039 (5)	0.037 (5)	−0.021 (5)	0.013 (4)	−0.002 (4)
O2F	0.064 (5)	0.040 (4)	0.054 (4)	−0.012 (3)	0.003 (3)	0.005 (3)
C3F	0.062 (6)	0.034 (5)	0.030 (4)	−0.008 (4)	−0.004 (4)	0.005 (3)
O3F	0.053 (4)	0.031 (3)	0.060 (4)	−0.008 (3)	−0.016 (3)	0.011 (3)
C4F	0.061 (6)	0.025 (4)	0.037 (4)	−0.004 (4)	0.005 (4)	−0.005 (3)
C5F	0.068 (7)	0.029 (5)	0.058 (6)	−0.001 (5)	0.026 (5)	−0.012 (4)
C6F	0.066 (7)	0.033 (5)	0.108 (10)	−0.005 (5)	0.044 (7)	−0.004 (6)
O6F	0.151 (9)	0.063 (5)	0.071 (5)	−0.044 (6)	0.081 (6)	−0.024 (4)
O4D	0.040 (3)	0.029 (3)	0.042 (3)	0.002 (2)	−0.001 (2)	0.000 (2)
C1E	0.067 (6)	0.019 (4)	0.046 (5)	−0.013 (4)	−0.003 (5)	−0.007 (3)
O5E	0.071 (4)	0.034 (3)	0.047 (4)	0.018 (3)	0.006 (3)	−0.002 (3)
C2E	0.046 (5)	0.043 (5)	0.059 (6)	−0.015 (4)	−0.011 (5)	0.009 (5)
O2E	0.051 (4)	0.077 (5)	0.051 (4)	−0.024 (4)	−0.012 (3)	0.021 (4)
C3E	0.034 (5)	0.054 (6)	0.048 (5)	−0.005 (4)	0.000 (4)	0.011 (4)
O3E	0.055 (4)	0.086 (6)	0.053 (4)	−0.005 (4)	0.000 (3)	0.027 (4)
C4E	0.069 (6)	0.024 (4)	0.037 (4)	0.007 (4)	0.015 (4)	0.007 (3)
C5E	0.053 (6)	0.045 (5)	0.056 (6)	0.004 (5)	0.026 (5)	0.001 (5)
C6E	0.27 (3)	0.061 (8)	0.064 (8)	0.046 (12)	0.079 (12)	0.013 (7)
O6E	0.158 (12)	0.31 (2)	0.058 (6)	0.125 (14)	0.003 (7)	0.018 (9)
O4C	0.043 (3)	0.029 (3)	0.040 (3)	−0.003 (2)	−0.004 (3)	−0.002 (2)
C1D	0.040 (5)	0.035 (5)	0.044 (5)	0.001 (4)	−0.007 (4)	−0.003 (4)
O5D	0.033 (3)	0.040 (3)	0.057 (4)	0.005 (3)	−0.006 (3)	−0.006 (3)
C2D	0.041 (5)	0.040 (5)	0.045 (5)	0.002 (4)	0.002 (4)	0.000 (4)
O2D	0.047 (4)	0.043 (4)	0.052 (4)	−0.001 (3)	0.010 (3)	−0.009 (3)
C3D	0.022 (4)	0.033 (4)	0.059 (5)	0.003 (3)	−0.006 (4)	−0.014 (4)
O3D	0.027 (3)	0.056 (4)	0.068 (4)	−0.005 (3)	0.000 (3)	−0.018 (3)
C4D	0.039 (5)	0.033 (4)	0.042 (5)	0.009 (4)	0.000 (4)	0.003 (4)
C5D	0.036 (5)	0.029 (4)	0.054 (5)	−0.002 (4)	−0.002 (4)	−0.005 (4)
C6D	0.034 (5)	0.068 (7)	0.072 (7)	0.013 (5)	−0.007 (5)	−0.013 (6)
O6D	0.068 (5)	0.069 (5)	0.097 (6)	0.043 (5)	−0.024 (5)	−0.028 (5)
O4B	0.043 (3)	0.040 (3)	0.050 (4)	−0.015 (3)	−0.006 (3)	−0.009 (3)
C1C	0.042 (5)	0.056 (6)	0.042 (5)	−0.007 (4)	−0.006 (4)	−0.007 (4)
O5C	0.043 (3)	0.048 (4)	0.048 (3)	−0.010 (3)	−0.004 (3)	−0.001 (3)
C2C	0.046 (5)	0.044 (5)	0.048 (5)	0.002 (4)	−0.001 (4)	−0.002 (4)
O2C	0.055 (4)	0.054 (4)	0.073 (5)	−0.012 (4)	0.007 (4)	−0.020 (4)
C3C	0.038 (5)	0.042 (5)	0.044 (5)	−0.006 (4)	0.013 (4)	0.001 (4)
O3C	0.033 (3)	0.051 (4)	0.051 (4)	−0.001 (3)	0.006 (3)	−0.002 (3)
C4C	0.036 (5)	0.047 (5)	0.036 (4)	−0.007 (4)	0.000 (4)	−0.009 (4)
C5C	0.042 (5)	0.050 (5)	0.039 (5)	−0.014 (4)	0.003 (4)	−0.012 (4)
C6C	0.032 (5)	0.061 (6)	0.069 (7)	0.000 (4)	−0.001 (5)	−0.005 (5)
O6C	0.036 (4)	0.076 (5)	0.060 (4)	−0.009 (3)	0.005 (3)	0.005 (4)
O4A	0.039 (3)	0.032 (3)	0.046 (3)	−0.001 (3)	−0.003 (3)	−0.008 (3)
C1B	0.041 (5)	0.038 (5)	0.045 (5)	−0.005 (4)	−0.014 (4)	−0.006 (4)
O5B	0.039 (3)	0.041 (3)	0.057 (4)	−0.009 (3)	−0.006 (3)	−0.003 (3)
C2B	0.059 (6)	0.046 (5)	0.047 (5)	0.009 (5)	−0.012 (5)	−0.019 (4)
O2B	0.072 (5)	0.057 (4)	0.055 (4)	0.031 (4)	0.000 (4)	−0.010 (4)
C3B	0.033 (5)	0.053 (5)	0.042 (5)	−0.003 (4)	0.000 (4)	−0.011 (4)
O3B	0.044 (4)	0.074 (5)	0.059 (4)	−0.006 (3)	−0.001 (3)	−0.025 (4)
C4B	0.031 (4)	0.037 (5)	0.061 (6)	−0.007 (4)	−0.005 (4)	−0.017 (4)
C5B	0.033 (5)	0.041 (5)	0.054 (5)	−0.011 (4)	−0.002 (4)	−0.002 (4)
C6B	0.040 (5)	0.048 (5)	0.047 (5)	0.000 (4)	−0.009 (4)	−0.007 (4)
C7B	0.035 (5)	0.064 (6)	0.038 (5)	0.003 (4)	−0.007 (4)	0.000 (4)
C8A	0.061 (7)	0.045 (6)	0.090 (9)	0.010 (5)	−0.005 (6)	−0.005 (6)
C9A	0.068 (7)	0.065 (7)	0.057 (6)	0.007 (6)	−0.016 (6)	−0.024 (6)
C10A	0.062 (8)	0.072 (8)	0.085 (9)	0.014 (6)	0.005 (7)	0.021 (7)
C11A	0.057 (7)	0.042 (6)	0.096 (9)	0.013 (5)	0.015 (7)	0.015 (6)
C12A	0.086 (9)	0.062 (8)	0.085 (9)	0.002 (7)	0.017 (7)	−0.034 (7)
C13A	0.090 (8)	0.045 (6)	0.051 (6)	0.011 (6)	0.003 (6)	0.003 (5)
C14A	0.103 (12)	0.055 (8)	0.22 (2)	0.021 (8)	0.050 (14)	0.012 (11)
S6B	0.0433 (13)	0.0538 (14)	0.0457 (13)	0.0064 (11)	−0.0075 (11)	−0.0111 (11)
S6A	0.0415 (12)	0.0462 (13)	0.0493 (13)	0.0112 (11)	0.0004 (10)	−0.0091 (11)
O1W	0.55 (4)	0.29 (2)	0.096 (10)	−0.24 (3)	−0.101 (18)	−0.008 (13)
O2W	0.101 (6)	0.041 (4)	0.073 (5)	−0.019 (4)	0.022 (5)	−0.003 (4)
O3W	0.092 (6)	0.069 (5)	0.075 (5)	−0.008 (5)	−0.009 (5)	0.016 (4)
O4W	0.090 (6)	0.116 (8)	0.074 (5)	−0.014 (6)	−0.011 (5)	0.035 (6)
O5W	0.221 (15)	0.095 (8)	0.101 (8)	0.012 (9)	−0.076 (9)	0.009 (6)
O6W	0.134 (10)	0.135 (10)	0.174 (12)	−0.063 (9)	−0.022 (9)	0.084 (9)
O7W	0.141 (12)	0.217 (15)	0.206 (15)	0.034 (11)	−0.079 (11)	−0.153 (13)
O8W	0.221 (19)	0.34 (3)	0.228 (19)	0.11 (2)	−0.181 (17)	−0.112 (19)
O9W	0.28 (3)	0.56 (5)	0.152 (14)	−0.31 (3)	0.029 (16)	−0.06 (2)
O10W	0.060 (5)	0.094 (6)	0.066 (5)	0.018 (4)	0.007 (4)	−0.001 (4)
O11W	0.38 (4)	0.25 (2)	0.175 (16)	0.09 (3)	0.08 (2)	0.032 (17)
O12W	0.67 (6)	0.185 (19)	0.22 (2)	−0.02 (3)	−0.22 (3)	0.043 (16)
O13W	0.167 (18)	0.63 (6)	0.26 (2)	−0.08 (3)	0.027 (17)	−0.28 (3)

Geometric parameters (Å, º)

O4G—C4G	1.387 (10)	C6D—H6D1	0.9900
O4G—C1A	1.428 (10)	C6D—H6D2	0.9900
C1A—O5A	1.420 (11)	O6D—H6OD	0.8400
C1A—C2A	1.509 (12)	O4B—C1C	1.427 (11)
C1A—H1A	1.0000	O4B—C4B	1.450 (10)
O5A—C5A	1.437 (11)	C1C—O5C	1.409 (12)
C2A—O2A	1.431 (11)	C1C—C2C	1.517 (13)
C2A—C3A	1.514 (12)	C1C—H1C	1.0000
C2A—H2A	1.0000	O5C—C5C	1.437 (10)
O2A—H2OA	0.8400	C2C—O2C	1.420 (12)
C3A—O3A	1.428 (10)	C2C—C3C	1.522 (13)
C3A—C4A	1.509 (13)	C2C—H2C	1.0000
C3A—H3A	1.0000	O2C—H2OC	0.8400
O3A—H3OA	0.8400	C3C—O3C	1.420 (10)
C4A—O4A	1.415 (11)	C3C—C4C	1.501 (13)
C4A—C5A	1.514 (12)	C3C—H3C	1.0000
C4A—H4A	1.0000	O3C—H3OC	0.8400
C5A—C6A	1.517 (13)	C4C—C5C	1.530 (12)
C5A—H5A	1.0000	C4C—H4C	1.0000
C6A—S6A	1.793 (9)	C5C—C6C	1.490 (14)
C6A—H6A1	0.9900	C5C—H5C	1.0000
C6A—H6A2	0.9900	C6C—O6C	1.405 (12)
C7A—C8A	1.508 (16)	C6C—H6C1	0.9900
C7A—S6A	1.790 (12)	C6C—H6C2	0.9900
C7A—H7A1	0.9900	O6C—H6OC	0.8400
C7A—H7A2	0.9900	O4A—C1B	1.399 (10)
O4F—C4F	1.417 (10)	C1B—O5B	1.434 (10)
O4F—C1G	1.424 (9)	C1B—C2B	1.498 (14)
C1G—O5G	1.426 (10)	C1B—H1B	1.0000
C1G—C2G	1.520 (12)	O5B—C5B	1.432 (11)
C1G—H1G	1.0000	C2B—O2B	1.412 (12)
O5G—C5G	1.442 (9)	C2B—C3B	1.515 (14)
C2G—O2G	1.428 (11)	C2B—H2B	1.0000
C2G—C3G	1.510 (11)	O2B—H2OB	0.8400
C2G—H2G	1.0000	C3B—O3B	1.418 (11)
O2G—H2OG	0.8400	C3B—C4B	1.510 (13)
C3G—O3G	1.442 (9)	C3B—H3B	1.0000
C3G—C4G	1.523 (12)	O3B—H3OB	0.8400
C3G—H3G	1.0000	C4B—C5B	1.503 (13)
O3G—H3OG	0.8400	C4B—H4B	1.0000
C4G—C5G	1.523 (11)	C5B—C6B	1.540 (13)
C4G—H4G	1.0000	C5B—H5B	1.0000
C5G—C6G	1.513 (13)	C6B—S6B	1.774 (10)
C5G—H5G	1.0000	C6B—H6B1	0.9900
C6G—O6G	1.432 (10)	C6B—H6B2	0.9900
C6G—H6G1	0.9900	C7B—C17B	1.351 (17)
C6G—H6G2	0.9900	C7B—C8B	1.371 (16)
O6G—H6OG	0.8400	C7B—C13B	1.397 (13)
O4E—C1F	1.429 (10)	C7B—C12B	1.432 (15)
O4E—C4E	1.432 (9)	C7B—S6B	1.776 (10)
C1F—O5F	1.396 (11)	C8B—C9B	1.402 (18)
C1F—C2F	1.509 (14)	C8B—H8B	0.9500
C1F—H1F	1.0000	C9B—C10B	1.369 (18)
O5F—C5F	1.440 (11)	C9B—H9B	0.9500
C2F—O2F	1.418 (11)	C10B—C11B	1.375 (18)
C2F—C3F	1.499 (12)	C10B—H10B	0.9500
C2F—H2F	1.0000	C11B—C12B	1.408 (16)
O2F—H2OF	0.8400	C11B—H11B	0.9500
C3F—O3F	1.442 (11)	C12B—H12B	0.9500
C3F—C4F	1.499 (13)	C13B—C14B	1.402 (16)
C3F—H3F	1.0000	C13B—H13B	0.9500
O3F—H3OF	0.8400	C14B—C15B	1.374 (17)
C4F—C5F	1.514 (13)	C14B—H14B	0.9500
C4F—H4F	1.0000	C15B—C16B	1.397 (17)
C5F—C6F	1.538 (14)	C15B—H15B	0.9500
C5F—H5F	1.0000	C16B—C17B	1.400 (18)
C6F—O6F	1.411 (16)	C16B—H16B	0.9500
C6F—H6F1	0.9900	C17B—H17B	0.9500
C6F—H6F2	0.9900	C8A—C9A	1.336 (16)
O6F—H6OF	0.8400	C8A—C13A	1.364 (16)
O4D—C1E	1.435 (9)	C9A—C10A	1.395 (17)
O4D—C4D	1.435 (10)	C9A—H9A	0.9500
C1E—O5E	1.393 (11)	C10A—C11A	1.350 (18)
C1E—C2E	1.511 (14)	C10A—H10A	0.9500
C1E—H1E	1.0000	C11A—C12A	1.431 (18)
O5E—C5E	1.436 (11)	C11A—C14A	1.513 (16)
C2E—O2E	1.411 (13)	C12A—C13A	1.376 (16)
C2E—C3E	1.521 (13)	C12A—H12A	0.9500
C2E—H2E	1.0000	C13A—H13A	0.9500
O2E—H2OE	0.8400	C14A—H141	0.9800
C3E—O3E	1.422 (11)	C14A—H142	0.9800
C3E—C4E	1.516 (13)	C14A—H143	0.9800
C3E—H3E	1.0000	O1W—H1W	0.8461
O3E—H3OE	0.8400	O1W—H2W	0.8430
C4E—C5E	1.512 (15)	O2W—H3W	0.8403
C4E—H4E	1.0000	O2W—H4W	0.8399
C5E—C6E	1.56 (2)	O3W—H5W	0.8403
C5E—H5E	1.0000	O3W—H6W	0.8404
C6E—O6E	1.40 (2)	O4W—H7W	0.8398
C6E—H6E1	0.9900	O4W—H8W	0.8404
C6E—H6E2	0.9900	O5W—H9W	0.8422
O6E—H6OE	0.8400	O5W—H10W	0.8405
O4C—C1D	1.400 (10)	O6W—H11W	0.8442
O4C—C4C	1.435 (10)	O6W—H12W	0.8389
C1D—O5D	1.420 (11)	O7W—H13W	0.8397
C1D—C2D	1.536 (13)	O7W—H14W	0.8383
C1D—H1D	1.0000	O8W—H15W	0.8453
O5D—C5D	1.427 (11)	O8W—H16W	0.8414
C2D—O2D	1.412 (10)	O9W—H17W	0.8483
C2D—C3D	1.517 (13)	O9W—H18W	0.8465
C2D—H2D	1.0000	O10W—H19W	0.8411
O2D—H2OD	0.8400	O10W—H20W	0.8425
C3D—O3D	1.418 (9)	O11W—H21W	0.8566
C3D—C4D	1.503 (11)	O11W—H22W	0.8465
C3D—H3D	1.0000	O12W—H23W	0.8389
O3D—H3OD	0.8400	O12W—H24W	0.8417
C4D—C5D	1.526 (12)	O13W—H25W	0.8406
C4D—H4D	1.0000	O13W—H26W	0.8338
C5D—C6D	1.520 (13)	O14W—H27W	0.8594
C5D—H5D	1.0000	O14W—H28W	0.8543
C6D—O6D	1.452 (14)
C4G—O4G—C1A	120.0 (7)	O3D—C3D—C2D	107.4 (7)
O5A—C1A—O4G	110.1 (7)	C4D—C3D—C2D	111.2 (7)
O5A—C1A—C2A	111.0 (7)	O3D—C3D—H3D	108.8
O4G—C1A—C2A	108.5 (7)	C4D—C3D—H3D	108.8
O5A—C1A—H1A	109.1	C2D—C3D—H3D	108.8
O4G—C1A—H1A	109.1	C3D—O3D—H3OD	109.5
C2A—C1A—H1A	109.1	O4D—C4D—C3D	107.9 (7)
C1A—O5A—C5A	112.8 (7)	O4D—C4D—C5D	109.5 (7)
O2A—C2A—C1A	109.2 (7)	C3D—C4D—C5D	111.7 (7)
O2A—C2A—C3A	113.4 (7)	O4D—C4D—H4D	109.2
C1A—C2A—C3A	110.4 (7)	C3D—C4D—H4D	109.2
O2A—C2A—H2A	107.9	C5D—C4D—H4D	109.2
C1A—C2A—H2A	107.9	O5D—C5D—C6D	105.7 (8)
C3A—C2A—H2A	107.9	O5D—C5D—C4D	109.7 (7)
C2A—O2A—H2OA	109.5	C6D—C5D—C4D	111.9 (7)
O3A—C3A—C4A	111.1 (7)	O5D—C5D—H5D	109.8
O3A—C3A—C2A	107.7 (7)	C6D—C5D—H5D	109.8
C4A—C3A—C2A	109.7 (7)	C4D—C5D—H5D	109.8
O3A—C3A—H3A	109.4	O6D—C6D—C5D	110.5 (9)
C4A—C3A—H3A	109.4	O6D—C6D—H6D1	109.5
C2A—C3A—H3A	109.4	C5D—C6D—H6D1	109.5
C3A—O3A—H3OA	109.5	O6D—C6D—H6D2	109.5
O4A—C4A—C3A	108.1 (7)	C5D—C6D—H6D2	109.5
O4A—C4A—C5A	111.2 (7)	H6D1—C6D—H6D2	108.1
C3A—C4A—C5A	109.8 (7)	C6D—O6D—H6OD	109.5
O4A—C4A—H4A	109.3	C1C—O4B—C4B	118.7 (7)
C3A—C4A—H4A	109.3	O5C—C1C—O4B	110.6 (7)
C5A—C4A—H4A	109.3	O5C—C1C—C2C	111.2 (8)
O5A—C5A—C4A	110.0 (7)	O4B—C1C—C2C	107.7 (7)
O5A—C5A—C6A	104.9 (7)	O5C—C1C—H1C	109.1
C4A—C5A—C6A	114.6 (7)	O4B—C1C—H1C	109.1
O5A—C5A—H5A	109.0	C2C—C1C—H1C	109.1
C4A—C5A—H5A	109.0	C1C—O5C—C5C	114.4 (7)
C6A—C5A—H5A	109.0	O2C—C2C—C1C	112.4 (8)
C5A—C6A—S6A	115.7 (6)	O2C—C2C—C3C	110.0 (8)
C5A—C6A—H6A1	108.4	C1C—C2C—C3C	110.0 (8)
S6A—C6A—H6A1	108.4	O2C—C2C—H2C	108.1
C5A—C6A—H6A2	108.4	C1C—C2C—H2C	108.1
S6A—C6A—H6A2	108.4	C3C—C2C—H2C	108.1
H6A1—C6A—H6A2	107.4	C2C—O2C—H2OC	109.5
C8A—C7A—S6A	113.3 (8)	O3C—C3C—C4C	108.4 (7)
C8A—C7A—H7A1	108.9	O3C—C3C—C2C	110.4 (7)
S6A—C7A—H7A1	108.9	C4C—C3C—C2C	111.3 (8)
C8A—C7A—H7A2	108.9	O3C—C3C—H3C	108.9
S6A—C7A—H7A2	108.9	C4C—C3C—H3C	108.9
H7A1—C7A—H7A2	107.7	C2C—C3C—H3C	108.9
C4F—O4F—C1G	119.6 (6)	C3C—O3C—H3OC	109.5
O4F—C1G—O5G	110.6 (7)	O4C—C4C—C3C	107.3 (7)
O4F—C1G—C2G	109.1 (6)	O4C—C4C—C5C	109.4 (7)
O5G—C1G—C2G	110.6 (7)	C3C—C4C—C5C	112.7 (7)
O4F—C1G—H1G	108.8	O4C—C4C—H4C	109.1
O5G—C1G—H1G	108.8	C3C—C4C—H4C	109.1
C2G—C1G—H1G	108.8	C5C—C4C—H4C	109.1
C1G—O5G—C5G	112.6 (6)	O5C—C5C—C6C	105.6 (8)
O2G—C2G—C3G	111.6 (7)	O5C—C5C—C4C	109.3 (7)
O2G—C2G—C1G	108.4 (7)	C6C—C5C—C4C	114.3 (8)
C3G—C2G—C1G	110.8 (7)	O5C—C5C—H5C	109.1
O2G—C2G—H2G	108.7	C6C—C5C—H5C	109.1
C3G—C2G—H2G	108.7	C4C—C5C—H5C	109.1
C1G—C2G—H2G	108.7	O6C—C6C—C5C	112.0 (9)
C2G—O2G—H2OG	109.5	O6C—C6C—H6C1	109.2
O3G—C3G—C2G	112.7 (7)	C5C—C6C—H6C1	109.2
O3G—C3G—C4G	108.8 (6)	O6C—C6C—H6C2	109.2
C2G—C3G—C4G	112.8 (7)	C5C—C6C—H6C2	109.2
O3G—C3G—H3G	107.4	H6C1—C6C—H6C2	107.9
C2G—C3G—H3G	107.4	C6C—O6C—H6OC	109.5
C4G—C3G—H3G	107.4	C1B—O4A—C4A	119.1 (6)
C3G—O3G—H3OG	109.5	O4A—C1B—O5B	111.7 (7)
O4G—C4G—C5G	111.1 (7)	O4A—C1B—C2B	110.4 (7)
O4G—C4G—C3G	106.9 (7)	O5B—C1B—C2B	110.3 (7)
C5G—C4G—C3G	110.3 (7)	O4A—C1B—H1B	108.1
O4G—C4G—H4G	109.5	O5B—C1B—H1B	108.1
C5G—C4G—H4G	109.5	C2B—C1B—H1B	108.1
C3G—C4G—H4G	109.5	C5B—O5B—C1B	112.3 (6)
O5G—C5G—C6G	106.5 (6)	O2B—C2B—C1B	110.1 (8)
O5G—C5G—C4G	110.2 (7)	O2B—C2B—C3B	111.7 (8)
C6G—C5G—C4G	114.7 (7)	C1B—C2B—C3B	110.6 (7)
O5G—C5G—H5G	108.5	O2B—C2B—H2B	108.1
C6G—C5G—H5G	108.5	C1B—C2B—H2B	108.1
C4G—C5G—H5G	108.5	C3B—C2B—H2B	108.1
O6G—C6G—C5G	110.9 (8)	C2B—O2B—H2OB	109.5
O6G—C6G—H6G1	109.5	O3B—C3B—C4B	110.4 (8)
C5G—C6G—H6G1	109.5	O3B—C3B—C2B	110.5 (7)
O6G—C6G—H6G2	109.5	C4B—C3B—C2B	109.9 (7)
C5G—C6G—H6G2	109.5	O3B—C3B—H3B	108.7
H6G1—C6G—H6G2	108.0	C4B—C3B—H3B	108.7
C6G—O6G—H6OG	109.5	C2B—C3B—H3B	108.7
C1F—O4E—C4E	119.0 (6)	C3B—O3B—H3OB	109.5
O5F—C1F—O4E	111.4 (8)	O4B—C4B—C5B	110.4 (7)
O5F—C1F—C2F	110.2 (7)	O4B—C4B—C3B	106.4 (7)
O4E—C1F—C2F	108.0 (7)	C5B—C4B—C3B	110.5 (8)
O5F—C1F—H1F	109.1	O4B—C4B—H4B	109.8
O4E—C1F—H1F	109.1	C5B—C4B—H4B	109.8
C2F—C1F—H1F	109.1	C3B—C4B—H4B	109.8
C1F—O5F—C5F	113.9 (6)	O5B—C5B—C4B	110.1 (7)
O2F—C2F—C3F	111.0 (8)	O5B—C5B—C6B	106.2 (7)
O2F—C2F—C1F	109.4 (7)	C4B—C5B—C6B	112.2 (8)
C3F—C2F—C1F	110.4 (8)	O5B—C5B—H5B	109.4
O2F—C2F—H2F	108.7	C4B—C5B—H5B	109.4
C3F—C2F—H2F	108.7	C6B—C5B—H5B	109.4
C1F—C2F—H2F	108.7	C5B—C6B—S6B	117.9 (7)
C2F—O2F—H2OF	109.5	C5B—C6B—H6B1	107.8
O3F—C3F—C4F	110.8 (7)	S6B—C6B—H6B1	107.8
O3F—C3F—C2F	111.2 (8)	C5B—C6B—H6B2	107.8
C4F—C3F—C2F	111.4 (8)	S6B—C6B—H6B2	107.8
O3F—C3F—H3F	107.8	H6B1—C6B—H6B2	107.2
C4F—C3F—H3F	107.8	C17B—C7B—C8B	104.2 (16)
C2F—C3F—H3F	107.8	C17B—C7B—C13B	127.2 (15)
C3F—O3F—H3OF	109.5	C8B—C7B—C12B	107.5 (14)
O4F—C4F—C3F	108.2 (7)	C13B—C7B—C12B	127.3 (12)
O4F—C4F—C5F	111.9 (8)	C17B—C7B—S6B	122.8 (12)
C3F—C4F—C5F	112.0 (7)	C8B—C7B—S6B	130.4 (12)
O4F—C4F—H4F	108.2	C13B—C7B—S6B	109.3 (8)
C3F—C4F—H4F	108.2	C12B—C7B—S6B	122.1 (9)
C5F—C4F—H4F	108.2	C7B—C8B—C9B	129 (2)
O5F—C5F—C4F	110.5 (8)	C7B—C8B—H8B	115.6
O5F—C5F—C6F	107.0 (7)	C9B—C8B—H8B	115.6
C4F—C5F—C6F	114.4 (8)	C10B—C9B—C8B	119 (2)
O5F—C5F—H5F	108.2	C10B—C9B—H9B	120.6
C4F—C5F—H5F	108.2	C8B—C9B—H9B	120.6
C6F—C5F—H5F	108.2	C9B—C10B—C11B	119 (2)
O6F—C6F—C5F	110.8 (11)	C9B—C10B—H10B	120.3
O6F—C6F—H6F1	109.5	C11B—C10B—H10B	120.3
C5F—C6F—H6F1	109.5	C10B—C11B—C12B	117 (2)
O6F—C6F—H6F2	109.5	C10B—C11B—H11B	121.3
C5F—C6F—H6F2	109.5	C12B—C11B—H11B	121.3
H6F1—C6F—H6F2	108.1	C11B—C12B—C7B	128.1 (17)
C6F—O6F—H6OF	109.5	C11B—C12B—H12B	116.0
C1E—O4D—C4D	116.9 (6)	C7B—C12B—H12B	116.0
O5E—C1E—O4D	110.7 (7)	C7B—C13B—C14B	116.9 (13)
O5E—C1E—C2E	112.3 (7)	C7B—C13B—H13B	121.6
O4D—C1E—C2E	108.5 (8)	C14B—C13B—H13B	121.6
O5E—C1E—H1E	108.4	C15B—C14B—C13B	119.9 (15)
O4D—C1E—H1E	108.4	C15B—C14B—H14B	120.1
C2E—C1E—H1E	108.4	C13B—C14B—H14B	120.1
C1E—O5E—C5E	113.8 (6)	C14B—C15B—C16B	118.1 (18)
O2E—C2E—C1E	109.4 (8)	C14B—C15B—H15B	121.0
O2E—C2E—C3E	109.3 (8)	C16B—C15B—H15B	121.0
C1E—C2E—C3E	110.4 (7)	C15B—C16B—C17B	125 (2)
O2E—C2E—H2E	109.2	C15B—C16B—H16B	117.5
C1E—C2E—H2E	109.2	C17B—C16B—H16B	117.5
C3E—C2E—H2E	109.2	C7B—C17B—C16B	112 (2)
C2E—O2E—H2OE	109.5	C7B—C17B—H17B	124.0
O3E—C3E—C4E	111.5 (8)	C16B—C17B—H17B	124.0
O3E—C3E—C2E	110.7 (7)	C9A—C8A—C13A	118.3 (10)
C4E—C3E—C2E	109.5 (8)	C9A—C8A—C7A	121.4 (13)
O3E—C3E—H3E	108.4	C13A—C8A—C7A	120.3 (13)
C4E—C3E—H3E	108.4	C8A—C9A—C10A	122.6 (11)
C2E—C3E—H3E	108.4	C8A—C9A—H9A	118.7
C3E—O3E—H3OE	109.5	C10A—C9A—H9A	118.7
O4E—C4E—C5E	110.0 (8)	C11A—C10A—C9A	120.7 (12)
O4E—C4E—C3E	107.5 (7)	C11A—C10A—H10A	119.6
C5E—C4E—C3E	109.8 (7)	C9A—C10A—H10A	119.6
O4E—C4E—H4E	109.8	C10A—C11A—C12A	116.8 (10)
C5E—C4E—H4E	109.8	C10A—C11A—C14A	123.9 (14)
C3E—C4E—H4E	109.8	C12A—C11A—C14A	119.4 (14)
O5E—C5E—C4E	111.0 (8)	C13A—C12A—C11A	120.4 (11)
O5E—C5E—C6E	104.5 (8)	C13A—C12A—H12A	119.8
C4E—C5E—C6E	119.4 (10)	C11A—C12A—H12A	119.8
O5E—C5E—H5E	107.1	C8A—C13A—C12A	121.1 (12)
C4E—C5E—H5E	107.1	C8A—C13A—H13A	119.5
C6E—C5E—H5E	107.1	C12A—C13A—H13A	119.5
O6E—C6E—C5E	104.3 (16)	C11A—C14A—H141	109.5
O6E—C6E—H6E1	110.9	C11A—C14A—H142	109.5
C5E—C6E—H6E1	110.9	H141—C14A—H142	109.5
O6E—C6E—H6E2	110.9	C11A—C14A—H143	109.5
C5E—C6E—H6E2	110.9	H141—C14A—H143	109.5
H6E1—C6E—H6E2	108.9	H142—C14A—H143	109.5
C6E—O6E—H6OE	109.5	C6B—S6B—C7B	107.0 (4)
C1D—O4C—C4C	119.4 (7)	C7A—S6A—C6A	98.9 (6)
O4C—C1D—O5D	110.7 (7)	H1W—O1W—H2W	107.1
O4C—C1D—C2D	107.0 (7)	H3W—O2W—H4W	107.9
O5D—C1D—C2D	110.1 (7)	H5W—O3W—H6W	107.9
O4C—C1D—H1D	109.6	H7W—O4W—H8W	107.9
O5D—C1D—H1D	109.6	H9W—O5W—H10W	107.7
C2D—C1D—H1D	109.6	H11W—O6W—H12W	107.7
C1D—O5D—C5D	114.7 (6)	H13W—O7W—H14W	108.2
O2D—C2D—C3D	112.5 (7)	H15W—O8W—H16W	107.3
O2D—C2D—C1D	110.9 (7)	H17W—O9W—H18W	106.6
C3D—C2D—C1D	111.0 (7)	H19W—O10W—H20W	107.6
O2D—C2D—H2D	107.4	H21W—O11W—H22W	105.9
C3D—C2D—H2D	107.4	H23W—O12W—H24W	107.9
C1D—C2D—H2D	107.4	H25W—O13W—H26W	108.5
C2D—O2D—H2OD	109.5	H27W—O14W—H28W	104.9
O3D—C3D—C4D	112.0 (7)
C4G—O4G—C1A—O5A	113.7 (8)	C1D—C2D—C3D—C4D	−50.6 (10)
C4G—O4G—C1A—C2A	−124.6 (8)	C1E—O4D—C4D—C3D	123.5 (8)
O4G—C1A—O5A—C5A	60.9 (9)	C1E—O4D—C4D—C5D	−114.7 (8)
C2A—C1A—O5A—C5A	−59.2 (9)	O3D—C3D—C4D—O4D	−68.3 (9)
O5A—C1A—C2A—O2A	−179.1 (7)	C2D—C3D—C4D—O4D	171.7 (7)
O4G—C1A—C2A—O2A	59.8 (9)	O3D—C3D—C4D—C5D	171.3 (7)
O5A—C1A—C2A—C3A	55.6 (9)	C2D—C3D—C4D—C5D	51.3 (10)
O4G—C1A—C2A—C3A	−65.5 (9)	C1D—O5D—C5D—C6D	−179.5 (7)
O2A—C2A—C3A—O3A	61.8 (9)	C1D—O5D—C5D—C4D	59.7 (9)
C1A—C2A—C3A—O3A	−175.3 (7)	O4D—C4D—C5D—O5D	−173.7 (6)
O2A—C2A—C3A—C4A	−177.1 (7)	C3D—C4D—C5D—O5D	−54.2 (9)
C1A—C2A—C3A—C4A	−54.2 (10)	O4D—C4D—C5D—C6D	69.4 (9)
O3A—C3A—C4A—O4A	−64.2 (9)	C3D—C4D—C5D—C6D	−171.1 (8)
C2A—C3A—C4A—O4A	176.8 (7)	O5D—C5D—C6D—O6D	−60.5 (9)
O3A—C3A—C4A—C5A	174.4 (7)	C4D—C5D—C6D—O6D	58.9 (11)
C2A—C3A—C4A—C5A	55.4 (9)	C4B—O4B—C1C—O5C	109.9 (8)
C1A—O5A—C5A—C4A	60.2 (9)	C4B—O4B—C1C—C2C	−128.4 (8)
C1A—O5A—C5A—C6A	−176.1 (7)	O4B—C1C—O5C—C5C	58.6 (9)
O4A—C4A—C5A—O5A	−177.2 (7)	C2C—C1C—O5C—C5C	−61.1 (10)
C3A—C4A—C5A—O5A	−57.7 (9)	O5C—C1C—C2C—O2C	178.3 (7)
O4A—C4A—C5A—C6A	64.9 (10)	O4B—C1C—C2C—O2C	57.0 (10)
C3A—C4A—C5A—C6A	−175.6 (8)	O5C—C1C—C2C—C3C	55.5 (10)
O5A—C5A—C6A—S6A	68.2 (9)	O4B—C1C—C2C—C3C	−65.9 (10)
C4A—C5A—C6A—S6A	−171.1 (7)	O2C—C2C—C3C—O3C	64.5 (10)
C4F—O4F—C1G—O5G	108.0 (8)	C1C—C2C—C3C—O3C	−171.2 (7)
C4F—O4F—C1G—C2G	−130.2 (8)	O2C—C2C—C3C—C4C	−175.1 (7)
O4F—C1G—O5G—C5G	59.0 (8)	C1C—C2C—C3C—C4C	−50.8 (10)
C2G—C1G—O5G—C5G	−62.0 (8)	C1D—O4C—C4C—C3C	128.3 (8)
O4F—C1G—C2G—O2G	55.1 (9)	C1D—O4C—C4C—C5C	−109.1 (9)
O5G—C1G—C2G—O2G	176.9 (6)	O3C—C3C—C4C—O4C	−67.7 (9)
O4F—C1G—C2G—C3G	−67.7 (9)	C2C—C3C—C4C—O4C	170.7 (7)
O5G—C1G—C2G—C3G	54.1 (9)	O3C—C3C—C4C—C5C	171.8 (7)
O2G—C2G—C3G—O3G	66.4 (9)	C2C—C3C—C4C—C5C	50.2 (10)
C1G—C2G—C3G—O3G	−172.7 (6)	C1C—O5C—C5C—C6C	−178.6 (7)
O2G—C2G—C3G—C4G	−169.9 (7)	C1C—O5C—C5C—C4C	58.0 (10)
C1G—C2G—C3G—C4G	−49.0 (9)	O4C—C4C—C5C—O5C	−171.2 (7)
C1A—O4G—C4G—C5G	−103.6 (8)	C3C—C4C—C5C—O5C	−51.9 (10)
C1A—O4G—C4G—C3G	136.0 (7)	O4C—C4C—C5C—C6C	70.6 (10)
O3G—C3G—C4G—O4G	−63.9 (8)	C3C—C4C—C5C—C6C	−170.1 (8)
C2G—C3G—C4G—O4G	170.2 (6)	O5C—C5C—C6C—O6C	67.9 (10)
O3G—C3G—C4G—C5G	175.1 (6)	C4C—C5C—C6C—O6C	−171.8 (8)
C2G—C3G—C4G—C5G	49.3 (9)	C3A—C4A—O4A—C1B	113.3 (8)
C1G—O5G—C5G—C6G	−172.8 (7)	C5A—C4A—O4A—C1B	−126.2 (8)
C1G—O5G—C5G—C4G	62.3 (8)	C4A—O4A—C1B—O5B	105.3 (8)
O4G—C4G—C5G—O5G	−172.6 (6)	C4A—O4A—C1B—C2B	−131.6 (8)
C3G—C4G—C5G—O5G	−54.3 (9)	O4A—C1B—O5B—C5B	62.5 (9)
O4G—C4G—C5G—C6G	67.3 (9)	C2B—C1B—O5B—C5B	−60.7 (9)
C3G—C4G—C5G—C6G	−174.3 (7)	O4A—C1B—C2B—O2B	56.4 (10)
O5G—C5G—C6G—O6G	−65.9 (8)	O5B—C1B—C2B—O2B	−179.6 (7)
C4G—C5G—C6G—O6G	56.1 (9)	O4A—C1B—C2B—C3B	−67.6 (10)
C4E—O4E—C1F—O5F	111.2 (8)	O5B—C1B—C2B—C3B	56.4 (9)
C4E—O4E—C1F—C2F	−127.6 (8)	O2B—C2B—C3B—O3B	61.6 (10)
O4E—C1F—O5F—C5F	58.6 (10)	C1B—C2B—C3B—O3B	−175.4 (7)
C2F—C1F—O5F—C5F	−61.3 (10)	O2B—C2B—C3B—C4B	−176.4 (7)
O5F—C1F—C2F—O2F	179.9 (7)	C1B—C2B—C3B—C4B	−53.4 (10)
O4E—C1F—C2F—O2F	58.0 (9)	C1C—O4B—C4B—C5B	−109.6 (9)
O5F—C1F—C2F—C3F	57.4 (9)	C1C—O4B—C4B—C3B	130.4 (8)
O4E—C1F—C2F—C3F	−64.5 (9)	O3B—C3B—C4B—O4B	−64.3 (9)
O2F—C2F—C3F—O3F	62.3 (10)	C2B—C3B—C4B—O4B	173.5 (7)
C1F—C2F—C3F—O3F	−176.2 (7)	O3B—C3B—C4B—C5B	175.7 (7)
O2F—C2F—C3F—C4F	−173.5 (7)	C2B—C3B—C4B—C5B	53.6 (9)
C1F—C2F—C3F—C4F	−52.1 (9)	C1B—O5B—C5B—C4B	60.9 (9)
C1G—O4F—C4F—C3F	124.0 (8)	C1B—O5B—C5B—C6B	−177.4 (7)
C1G—O4F—C4F—C5F	−112.1 (8)	O4B—C4B—C5B—O5B	−174.4 (7)
O3F—C3F—C4F—O4F	−62.5 (9)	C3B—C4B—C5B—O5B	−56.9 (9)
C2F—C3F—C4F—O4F	173.1 (7)	O4B—C4B—C5B—C6B	67.4 (9)
O3F—C3F—C4F—C5F	173.7 (7)	C3B—C4B—C5B—C6B	−175.0 (7)
C2F—C3F—C4F—C5F	49.4 (10)	O5B—C5B—C6B—S6B	75.1 (9)
C1F—O5F—C5F—C4F	57.8 (10)	C4B—C5B—C6B—S6B	−164.5 (6)
C1F—O5F—C5F—C6F	−177.1 (9)	C17B—C7B—C8B—C9B	−18.2 (18)
O4F—C4F—C5F—O5F	−172.1 (7)	C13B—C7B—C8B—C9B	149 (3)
C3F—C4F—C5F—O5F	−50.5 (10)	C12B—C7B—C8B—C9B	−0.2 (15)
O4F—C4F—C5F—C6F	67.0 (11)	S6B—C7B—C8B—C9B	−179.5 (11)
C3F—C4F—C5F—C6F	−171.4 (8)	C7B—C8B—C9B—C10B	0.1 (19)
O5F—C5F—C6F—O6F	−62.6 (11)	C8B—C9B—C10B—C11B	−1 (3)
C4F—C5F—C6F—O6F	60.2 (11)	C9B—C10B—C11B—C12B	3 (3)
C4D—O4D—C1E—O5E	112.5 (8)	C10B—C11B—C12B—C7B	−3 (3)
C4D—O4D—C1E—C2E	−123.9 (7)	C17B—C7B—C12B—C11B	83 (5)
O4D—C1E—O5E—C5E	64.4 (10)	C8B—C7B—C12B—C11B	2 (3)
C2E—C1E—O5E—C5E	−57.0 (10)	C13B—C7B—C12B—C11B	−13 (3)
O5E—C1E—C2E—O2E	174.8 (7)	S6B—C7B—C12B—C11B	−178.9 (17)
O4D—C1E—C2E—O2E	52.2 (9)	C17B—C7B—C13B—C14B	−3.9 (18)
O5E—C1E—C2E—C3E	54.5 (10)	C8B—C7B—C13B—C14B	−19 (2)
O4D—C1E—C2E—C3E	−68.2 (10)	C12B—C7B—C13B—C14B	18.2 (17)
O2E—C2E—C3E—O3E	62.8 (10)	S6B—C7B—C13B—C14B	−174.6 (9)
C1E—C2E—C3E—O3E	−176.8 (8)	C7B—C13B—C14B—C15B	1.8 (15)
O2E—C2E—C3E—C4E	−173.9 (8)	C13B—C14B—C15B—C16B	−5 (2)
C1E—C2E—C3E—C4E	−53.5 (11)	C14B—C15B—C16B—C17B	11 (3)
C1F—O4E—C4E—C5E	−118.1 (9)	C8B—C7B—C17B—C16B	15 (2)
C1F—O4E—C4E—C3E	122.4 (8)	C13B—C7B—C17B—C16B	8 (3)
O3E—C3E—C4E—O4E	−62.7 (10)	C12B—C7B—C17B—C16B	−89 (5)
C2E—C3E—C4E—O4E	174.5 (7)	S6B—C7B—C17B—C16B	177.9 (14)
O3E—C3E—C4E—C5E	177.7 (8)	C15B—C16B—C17B—C7B	−12 (3)
C2E—C3E—C4E—C5E	54.9 (10)	S6A—C7A—C8A—C9A	−90.9 (15)
C1E—O5E—C5E—C4E	58.1 (10)	S6A—C7A—C8A—C13A	90.1 (14)
C1E—O5E—C5E—C6E	−171.9 (10)	C13A—C8A—C9A—C10A	4.4 (19)
O4E—C4E—C5E—O5E	−174.4 (6)	C7A—C8A—C9A—C10A	−174.6 (12)
C3E—C4E—C5E—O5E	−56.3 (10)	C8A—C9A—C10A—C11A	−2 (2)
O4E—C4E—C5E—C6E	63.9 (12)	C9A—C10A—C11A—C12A	−0.8 (18)
C3E—C4E—C5E—C6E	−177.9 (9)	C9A—C10A—C11A—C14A	−179.9 (13)
O5E—C5E—C6E—O6E	−65.7 (13)	C10A—C11A—C12A—C13A	1.7 (18)
C4E—C5E—C6E—O6E	59.1 (14)	C14A—C11A—C12A—C13A	−179.2 (13)
C4C—O4C—C1D—O5D	111.0 (8)	C9A—C8A—C13A—C12A	−3.5 (19)
C4C—O4C—C1D—C2D	−129.0 (7)	C7A—C8A—C13A—C12A	175.6 (12)
O4C—C1D—O5D—C5D	58.5 (9)	C11A—C12A—C13A—C8A	0 (2)
C2D—C1D—O5D—C5D	−59.6 (9)	C5B—C6B—S6B—C7B	−80.0 (7)
O4C—C1D—C2D—O2D	58.9 (9)	C17B—C7B—S6B—C6B	−9.8 (16)
O5D—C1D—C2D—O2D	179.3 (7)	C8B—C7B—S6B—C6B	148.5 (11)
O4C—C1D—C2D—C3D	−67.0 (9)	C13B—C7B—S6B—C6B	161.3 (7)
O5D—C1D—C2D—C3D	53.5 (9)	C12B—C7B—S6B—C6B	−30.7 (13)
O2D—C2D—C3D—O3D	61.7 (9)	C8A—C7A—S6A—C6A	148.7 (12)
C1D—C2D—C3D—O3D	−173.4 (7)	C5A—C6A—S6A—C7A	63.7 (9)
O2D—C2D—C3D—C4D	−175.6 (7)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2A—H2OA···O3G	0.84	2.06	2.89 (1)	166
O3A—H3OA···O2B	0.84	1.95	2.76 (1)	162
O2B—H2OB···O13W^i	0.84	2.16	2.87 (2)	143
O3B—H3OB···S6A^ii	0.84	2.69	3.431 (7)	149
O2C—H2OC···O3B	0.84	2.16	2.92 (1)	150
O3C—H3OC···O6G^ii	0.84	2.17	2.798 (9)	132
O6C—H6OC···O10W	0.84	2.15	2.82 (1)	137
O2D—H2OD···O3C	0.84	2.18	2.87 (1)	139
O3D—H3OD···O2E	0.84	1.91	2.72 (1)	159
O6D—H6OD···O2W^ii	0.84	2.31	2.67 (1)	106
O2E—H2OE···O3E	0.84	2.42	2.85 (1)	113
O3E—H3OE···O2F	0.84	2.02	2.72 (1)	141
O6E—H6OE···O6W^ii	0.84	1.83	2.65 (2)	166
O2F—H2OF···O8W	0.84	1.80	2.57 (2)	152
O3F—H3OF···O2G	0.84	1.96	2.79 (1)	169
O6F—H6OF···O3G^iii	0.84	1.93	2.73 (1)	159
O2G—H2OG···O5C^ii	0.84	2.57	3.24 (1)	137
O3G—H3OG···O6C^ii	0.84	2.20	2.75 (1)	123
O6G—H6OG···O4W^iv	0.84	1.98	2.77 (1)	158
O1W—H1W···O3F	0.85	2.26	3.10 (3)	173
O1W—H2W···O2D^v	0.84	2.30	3.10 (3)	160
O2W—H3W···O3A^vi	0.84	1.86	2.64 (1)	154
O2W—H4W···O10W^vii	0.84	2.11	2.94 (1)	171
O3W—H5W···O6F^viii	0.84	1.99	2.76 (1)	153
O3W—H6W···O6E^i	0.84	2.43	3.24 (2)	161
O4W—H7W···O3W	0.84	1.97	2.78 (1)	161
O4W—H8W···O5W	0.84	1.91	2.73 (2)	167
O5W—H9W···O5D^vii	0.84	2.32	3.09 (1)	151
O5W—H9W···O6D^vii	0.84	2.40	3.05 (2)	135
O5W—H10W···O3E^i	0.84	2.10	2.81 (2)	143
O6W—H11W···O3D^ix	0.84	2.31	2.84 (2)	121
O6W—H12W···O2A^vi	0.84	2.20	2.89 (2)	139
O7W—H13W···O2G^x	0.84	1.88	2.69 (1)	161
O7W—H14W···O11W	0.84	2.25	2.79 (3)	123
O8W—H15W···O3C^v	0.85	2.14	2.90 (2)	149
O8W—H16W···O1W	0.84	2.18	2.64 (3)	114
O9W—H17W···O1W^x	0.85	2.18	3.03 (4)	178
O9W—H18W···O11W^x	0.85	2.17	2.64 (4)	115
O10W—H19W···O6C	0.84	2.30	2.82 (1)	121
O10W—H20W···O3W^xi	0.84	1.95	2.76 (1)	159
O11W—H21W···O7W	0.86	2.05	2.79 (3)	145
O11W—H22W···O9W^xii	0.85	1.97	2.64 (4)	134
O12W—H23W···O7W	0.84	2.15	2.85 (4)	141
O12W—H24W···O1W^x	0.84	1.99	2.58 (3)	126
O13W—H25W···O12W	0.84	2.54	3.02 (4)	117
O13W—H25W···O11W	0.84	2.62	3.26 (4)	134
O13W—H26W···O5W^ii	0.83	1.86	2.67 (4)	163
O14W—H27W···O3F^x	0.86	2.25	2.98 (4)	142
O14W—H28W···O2D^xiii	0.85	1.84	2.61 (4)	151

Symmetry codes: (i) x−1/2, −y−1/2, −z; (ii) x+1/2, −y−1/2, −z; (iii) −x, y+1/2, −z+1/2; (iv) −x−1/2, −y−1, z+1/2; (v) −x+1/2, −y, z+1/2; (vi) x−1/2, −y−3/2, −z; (vii) x, y−1, z; (viii) −x−1/2, −y−1, z−1/2; (ix) x−1, y−1, z; (x) −x+1, y+1/2, −z+1/2; (xi) x, y+1, z; (xii) −x+1, y−1/2, −z+1/2; (xiii) x+1/2, −y+1/2, −z.