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ISSN: 2056-9890

Crystal structure of a two-dimensional metal–organic framework assembled from lithium(I) and γ-cyclo­dextrin

aLatvian Institute of Organic Synthesis, 21 Aizkraukles street, Riga, LV-1006, Latvia
*Correspondence e-mail: kir101@osi.lv

Edited by M. Weil, Vienna University of Technology, Austria (Received 23 December 2019; accepted 11 February 2020; online 14 February 2020)

The crystal structure of the polymeric title compound, catena-poly[[[di­aqua­lithium]-μ-γ-cyclo­dextrin(1−)-[aqua­lithium]-μ-γ-cyclo­dextrin(1−)] pentadecahydrate], {[Li2(C48H79O40)2(H2O)3]·15H2O}n, consists of deprotonated γ-cyclo­dextrin (CD) mol­ecules assembled by lithium ions into metal–organic ribbons that are cross-linked by multiple O—H⋯O hydrogen bonds into sheets extending parallel to (0[\overline1]1). Within a ribbon, one Li+ ion is coordinated by one deprotonated hydroxyl group of the first γ-CD torus and by one hydroxyl group of the second γ-CD torus as well as by two water mol­ecules. The other Li+ ion is coordinated by one deprotonated hydroxyl and by one hydroxyl group of the second γ-CD torus, by one hydroxyl group of the first γ-CD torus as well as by one water mol­ecule. The coordination spheres of both Li+ cations are distorted tetra­hedral. The packing of the structure constitute channels along the a axis. Parts of the hy­droxy­methyl groups in cyclo­dextrin molecules as well as water mol­ecules show two-component disorder. Electron density associated with additional disordered solvent mol­ecules inside the cavities was removed with the SQUEEZE [Spek (2015[Spek, A. L. (2015). Acta Cryst. C71, 9-18.]). Acta Cryst. C71, 9–18] routine in PLATON. These solvent mol­ecules are not considered in the given chemical formula and other crystal data. Five out of the sixteen hy­droxy­methyl groups and one water mol­ecule are disordered over two sets of sites.

1. Chemical context

Metal–organic frameworks (MOFs) based on cyclo­dextrin were developed by the Stoddart group and have been known for almost ten years (Smaldone et al., 2010[Smaldone, R. A., Forgan, R. S., Furukawa, H., Gassensmith, J. J., Slawin, A. M. Z., Yaghi, O. M. & Stoddart, J. F. (2010). Angew. Chem. Int. Ed. 49, 8630-8634.]). Many cyclo­dextrin MOFs with various alkali metal ions have been obtained so far (Patel et al., 2017[Patel, H. A., Islamoglu, T., Liu, Z., Nalluri, S. K. M., Samanta, A., Anamimoghadam, O., Malliakas, C. D., Farha, O. K. & Stoddart, J. F. (2017). J. Am. Chem. Soc. 139, 11020-11023.]; Bagabas et al., 2013[Bagabas, A. A., Frasconi, M., Iehl, J., Hauser, B., Farha, O. K., Hupp, J. T., Hartlieb, K. J., Botros, Y. Y. & Stoddart, J. F. (2013). Inorg. Chem. 52, 2854-2861.]). Exceptions are lithium ion-based MOFs because all of the compounds obtained that have been reported in the literature contain two different metal ions in the crystal structure (Bagabas et al., 2013[Bagabas, A. A., Frasconi, M., Iehl, J., Hauser, B., Farha, O. K., Hupp, J. T., Hartlieb, K. J., Botros, Y. Y. & Stoddart, J. F. (2013). Inorg. Chem. 52, 2854-2861.]; Patel et al., 2017[Patel, H. A., Islamoglu, T., Liu, Z., Nalluri, S. K. M., Samanta, A., Anamimoghadam, O., Malliakas, C. D., Farha, O. K. & Stoddart, J. F. (2017). J. Am. Chem. Soc. 139, 11020-11023.]). Lithium-based MOFs are among the best candidates for electrode materials for lithium–ion batteries because of their high porosity and structural control (Baumann et al., 2019[Baumann, A. E., Burns, D. A., Liu, B. & Thoi, V. S. (2019). Commun. Chem. 2, article No. 86. https://doi.org/10.1038/s42004-019-0184-6]; Sharma et al., 2019[Sharma, N., Szunerits, S., Boukherroub, R., Ye, R., Melinte, S., Thotiyl, M. O. & Ogale, S. (2019). ACS Appl. Energ. Mater. 2, 4450-4457.]). Another potential application of lithium–cyclo­dextrin MOFs is based on their excellent biocompatibility and low toxicity. Analogous materials with sodium and potassium ions have been studied in the pharmaceutical and biomedicine fields (Han et al., 2018[Han, Y., Liu, W., Huang, J., Qiu, S., Zhong, H., Liu, D. & Liu, J. (2018). Pharmaceutics, 10, E271.]). In view of the importance of the properties of such MOFs, we have successfully synthesized the lithium-based title compound, and report herein its crystal structure.

[Scheme 1]

1.1. Structural commentary

The structure comprises of two deprotonated γ-cyclo­dextrin (γ-CD) molecules, two lithium cations and eighteen water mol­ecules in the asymmetric unit (Fig. 1[link]). To distinguish between the first and the second γ-CD molecule, we have assigned the names CD-AH and CD-IP, respectively, and have defined the side of the γ-CD toroid containing the hy­droxy­methyl groups as the `top' and the opposite side, having hydroxyl groups, as the `bottom'. Other details of the labelling scheme used are given in the Refinement section.

[Figure 1]
Figure 1
The asymmetric unit of the title compound drawn with displacement ellipsoids at the 50% probability level. Except for the two Li and coordinating O sites, atomic labels are not shown for clarity.

Both Li+ ions are coordinated by four oxygen atoms in the form of distorted tetra­hedra. The Li1+ cation is bonded to an oxygen atom of a deprotonated hydroxyl group belonging to the first γ-CD torus [Li1—O3A = 1.977 (6) Å], to an oxygen atom of a hydroxyl group belonging to the second γ-CD molecule through a dative bond [Li1—O2I = 1.921 (6) Å], and to two water mol­ecules [Li1—O1W = 1.908 (6) Å, Li1—O2W = 1.882 (6) Å]. The Li2+ ion is bonded to one deprotonated hydroxyl oxygen atom and to one hydroxyl oxygen atom of the second γ-CD torus [Li2—O3K = 1.979 (7) Å and Li2—O2J = 1.902 (8) Å, respectively], to a hydroxyl oxygen atom of the first γ-CD torus of another unit cell [Li2—O3E(x, y + 1, z + 1) = 1.973 (8) Å], as well as to one water mol­ecule [Li2—O11W = 1.954 (8) Å]. All hydroxyl groups in a CD-AH fragment form intra­molecular O—H⋯O hydrogen bonds of medium strength between adjacent glucose units around the bottom of the γ-CD torus (Table 1[link]). In a CD-IP fragment, oxygen atoms O3K and O2J do not participate in intra­molecular hydrogen bonding but coordinate to the Li2+ cation. Five out of the sixteen hy­droxy­methyl groups (in the A, E, H, J and K glucose units) and one water mol­ecule are disordered over two sets of sites.

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O2K—H171⋯O3Bi 0.82 1.89 2.688 (3) 165
O2P—H154⋯O3I 0.82 2.07 2.799 (4) 148
O3B—H79⋯O2C 0.82 2.20 2.698 (3) 119
O3C—H83⋯O3Pii 0.82 1.99 2.774 (3) 161
O3L—H170⋯O2K 0.82 2.04 2.788 (3) 152
O3H—H70⋯O2A 0.82 2.07 2.533 (3) 116
O3O—H157⋯O2N 0.82 2.11 2.915 (3) 168
O2O—H158⋯O3Biii 0.82 1.64 2.450 (3) 167
O3G—H67⋯O2Piv 0.82 2.00 2.714 (3) 146
O3D—H88⋯O2E 0.82 2.15 2.702 (4) 125
O2D—H87⋯O3C 0.82 2.05 2.819 (3) 156
O3M—H165⋯O3Giii 0.82 2.04 2.820 (3) 160
O6G—H65⋯O6Mv 0.82 1.87 2.636 (4) 154
O3P—H153⋯O2O 0.82 1.82 2.611 (3) 163
O2B—H80⋯O3Oii 0.82 1.98 2.772 (3) 161
O2L—H169⋯O3M 0.82 2.15 2.888 (4) 149
O2C—H84⋯O3Wvi 0.82 2.42 3.116 (4) 144
O1W—H18B⋯O2Gvii 0.86 1.93 2.781 (4) 169
O2H—H71⋯O3H 0.82 2.38 2.813 (3) 113
O6I—H148⋯O6Cviii 0.82 1.95 2.735 (4) 161
O2I—H149⋯O4J 0.82 2.43 2.818 (3) 110
O2I—H149⋯O3J 0.82 1.92 2.689 (4) 156
O3J—H176⋯O2Eiii 0.82 1.78 2.570 (4) 161
O2A—H73⋯O3J 0.82 1.64 2.448 (3) 167
O2N—H162⋯O2Aiii 0.82 1.96 2.768 (3) 170
O6L—H168⋯O7Wix 0.82 1.98 2.771 (4) 161
O6C—H82⋯O17Wvi 0.82 2.18 2.838 (6) 137
O3I—H150⋯O3Diii 0.82 2.03 2.817 (3) 160
O6F—H61⋯O5Biv 0.82 1.93 2.674 (3) 151
O2G—H66⋯O3F 0.82 2.17 2.883 (5) 146
O11W—H18C⋯O2Ci 0.87 1.96 2.753 (4) 151
O11W—H18D⋯O16W 0.86 2.35 2.793 (9) 112
O2W—H17A⋯O8W 0.87 2.03 2.723 (4) 135
O2W—H17B⋯O10W 0.87 2.53 3.306 (9) 149
O2J—H174⋯O3H 0.86 (1) 1.85 (1) 2.677 (3) 160 (2)
O2M—H166⋯O3N 0.82 2.10 2.852 (4) 153
O6B—H78⋯O9Wx 0.82 1.93 2.732 (4) 164
O3E—H59⋯O2F 0.82 2.04 2.705 (4) 137
O2E—H57⋯O3Jii 0.82 1.77 2.570 (4) 163
O6D—H86⋯O5D 0.82 2.38 2.789 (4) 112
O6D—H86⋯O5Wv 0.82 2.15 2.767 (5) 132
O6P—H152⋯O6Bviii 0.82 1.89 2.710 (4) 179
O6H1—H69A⋯O17W 0.82 2.49 3.229 (14) 150
O6H2—H69B⋯O6Nv 0.82 2.32 2.969 (9) 137
O6N—H160⋯O14Wiii 0.82 1.97 2.714 (10) 151
O6A2—H76B⋯O14Wxi 1.19 2.11 3.276 (14) 166
O6A1—H76A⋯O6Nv 0.82 1.94 2.755 (7) 170
Symmetry codes: (i) x, y+1, z; (ii) x, y-1, z-1; (iii) x, y+1, z+1; (iv) x, y, z-1; (v) x-1, y-1, z-1; (vi) x, y-1, z; (vii) x, y, z+1; (viii) x+1, y+1, z+1; (ix) x+1, y+1, z; (x) x-1, y-1, z; (xi) x-1, y, z.

2. Supra­molecular features

In the crystal structure, the deprotonated γ-CD molecules are linked by the lithium cations into infinite ribbons (Fig. 2[link]) running parallel to [011] and consolidated by O—H⋯O hydrogen bonds into sheets extending parallel to (0[\overline1]1). Therefore the crystal structure can be described as that of a two-dimensional MOF. It should be noted that in the asymmetric unit, the top and bottom of the CD-IP torus have inverted positions relative to the top and bottom of the CD-AH torus. The crystal packing shows that in the sheets there are additional `bottom-to-bottom' inter­molecular hydrogen-bonding inter­actions between adjacent tori. However, not all the hydroxyl groups participate in these inter­actions. For instance, oxygen atoms O2C, O3F, O2H and O2K do not form inter­molecular hydrogen bonds. On the other hand, oxygen atom O2G takes part in two inter­molecular hydrogen bonds. On the whole, the strength of the hydrogen bonds in `bottom-to-bottom' inter­actions are moderate to weak since most of these bonds are bifurcated, giving rise to both intra- and inter­molecular bonds. The ribbons formed by the lithium cations and γ-CD molecules are mainly assembled into sheets by means of `top-to-top' inter­molecular hydrogen-bonding inter­actions between adjacent tori. In the `top-to-top' inter­actions it is possible to distinguish three direct hydrogen bonds of moderate strength (O6I—H148⋯O6C, O6P—H152⋯O6B, O6G—H65⋯O6M, Table 1[link]), two inter­actions by means of water mol­ecules O5W and O7W, and one inter­action through two water mol­ecules, O7W and O8W. Adjacent sheets are inter­connected through additional O—H⋯O hydrogen bonds, involving mainly water mol­ecules lying at the outsides of the sheets, e.g. O4W, O9W, O10W.

[Figure 2]
Figure 2
Ribbons of γ-CD tori and lithium ions consolidated by O—H⋯O hydrogen bonds (not shown) into sheets extending parallel to (0[\overline1]1).

A remarkable feature of the crystal packing is the formation of channels along the a axis (Fig. 3[link]). These channels are filled with disordered solvent mol­ecules that could not be modelled on basis of the current diffraction data (see Refinement section for details).

[Figure 3]
Figure 3
Channels formed by γ-CD rings along the a axis.

3. Database survey

A search in the Cambridge Structural Database (CSD, Version 5.40, update November 2018; Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]) revealed 15 entries containing cyclo­dextrin moieties with lithium cations. The number of entries with cyclo­dextrin derivatives that contain solely lithium as a metal ion is two, viz. CYDXLI10 (Noltemeyer & Saenger, 1980[Noltemeyer, M. & Saenger, W. (1980). J. Am. Chem. Soc. 102, 2710-2722.]) and FEJFIJ (Kamitori et al., 1987[Kamitori, S., Hirotsu, K. & Higuchi, T. (1987). J. Am. Chem. Soc. 109, 2409-2414.]). However, in both cases they do not form a polymeric coordination compound. There are also two metal–organic frameworks built on coordination of lithium cations, but in each case lithium is assisted by another metal, viz. manganese in FEVPEC (Geisselmann et al., 2005[Geisselmann, A., Klüfers, P., Kropfgans, C., Mayer, P. & Piotrowski, H. (2005). Angew. Chem. Int. Ed. 44, 924-927.]) and copper in YAPKOP (Fuchs et al., 1993[Fuchs, R., Habermann, N. & Klüfers, P. (1993). Angew. Chem. Int. Ed. Engl. 32, 852-854.]). All other crystal structures containing lithium and cyclo­dextrin also contain a transition or a main group metal that forms metal–organic frameworks or dimers.

4. Synthesis and crystallization

All solvents and chemicals were obtained from commercial sources and were used without additional purification. The synthetic procedure was analogous to that reported for the sodium compound (Newton et al., 2016[Newton, G. N., Hoshino, N., Matsumoto, T., Shiga, T., Nakano, M., Nojiri, H., Wernsdorfer, W., Furukawa, Y. & Oshio, H. (2016). Chem. Eur. J. 22, 14205-14212.]). Oxidovanadium(IV) sulfate hydrate (55 mg, 0.25 mmol) and γ–cyclo­dextrin (70 mg, 0.054 mmol) were suspended in water (1.0 ml). Lithium hydroxide (31 mg, 1.29 mmol) and γ–cyclo­dextrin (70 mg, 0.054 mmol) were dissolved in water (0.5 ml) and added to the suspension. After stirring for several minutes, the solid oxidovanadium(IV) sulfate dissolved to yield a green solution. The flask containing this solution was placed into a sealable container filled with acetone, and crystals were obtained by the vapour diffusion method. The precipitate contained crystals of two different forms. Whereas the large colourless cuboid crystals were not suitable for X-ray diffraction studies since their diffraction intensities were limited to 2 Å, the smaller plate-like colourless crystals were of good quality and were subjected to single-crystal X-ray diffraction analysis.

5. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. The atom numbering scheme is as follows: The atoms in the D-gluco­pyran­oside units are numbered according to the rules for sugars, and a suffix from A to P is added at the end of the label to distinguish sixteen different glucose units. Labels of water mol­ecules are marked with a letter W at the end.

Table 2
Experimental details

Crystal data
Chemical formula [Li2(C48H79O40)2(H2O)3]·15H2O
Mr 2930.26
Crystal system, space group Triclinic, P1
Temperature (K) 160
a, b, c (Å) 15.00386 (18), 17.0413 (2), 17.64915 (15)
α, β, γ (°) 117.0411 (10), 96.8906 (9), 96.8281 (10)
V3) 3912.77 (8)
Z 1
Radiation type Cu Kα
μ (mm−1) 0.99
Crystal size (mm) 0.20 × 0.12 × 0.06
 
Data collection
Diffractometer XtaLAB Synergy, Dualflex, HyPix
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2018[Rigaku OD (2018). CrysAlis PRO. Rigaku Oxford Diffraction, Yarnton, UK.])
Tmin, Tmax 0.882, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 73131, 24072, 22828
Rint 0.040
(sin θ/λ)max−1) 0.631
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.046, 0.133, 1.04
No. of reflections 24072
No. of parameters 1881
No. of restraints 1760
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.52, −0.44
Absolute structure Flack x determined using 7110 quotients [(I+)−(I)]/[(I+)+(I)] (Parsons et al., 2013[Parsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249-259.])
Absolute structure parameter 0.07 (6)
Computer programs: CrysAlis PRO (Rigaku OD, 2018[Rigaku OD (2018). CrysAlis PRO. Rigaku Oxford Diffraction, Yarnton, UK.]), SHELXT2014/4 (Sheldrick, 2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]a), OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]), Mercury (Macrae et al., 2020[Macrae, C. F., Sovago, I., Cottrell, S. J., Galek, P. T. A., McCabe, P., Pidcock, E., Platings, M., Shields, G. P., Stevens, J. S., Towler, M. & Wood, P. A. (2020). J. Appl. Cryst. 53, 226-235.]) and publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Several disordered atomic fragments and solvent mol­ecules, as well as a large number of water mol­ecules are present in the crystal structure. To make the refinement stable, it was necessary to apply restraints for the bond lengths (DFIX, SADI), bond angles (DANG), and displacement parameters (SIMU, ISOR) of the disordered moieties. Hydrogen-atom positions of the hydroxyl groups were calculated geometrically and refined using the riding-model approximation, with Uiso(H) = 1.5Ueq(O). Five out of sixteen hy­droxy­methyl groups in the two γ-CD moieties were found to be disordered over two sets of sites. Eighteen oxygen atoms belonging to water mol­ecules were localized from difference-Fourier maps in the space outside the lithium γ-CD ribbons. Water oxygen atoms O12W and O13W represent two-component positional disorder of a water mol­ecule with refined occupancy factors of 0.578 (12) and 0.422 (12), respectively. Hydrogen atoms were reliably assigned for only eleven of the water mol­ecules. For the other water mol­ecules, modelling of hydrogen atoms lead to unstable refinements, and therefore these oxygen atoms were left as isolated.

Electron density associated with additional disordered solvent mol­ecules inside the cavities was removed by means of the SQUEEZE procedure of PLATON program (Spek, 2015[Spek, A. L. (2015). Acta Cryst. C71, 9-18.]). The solvent-accessible volume is 845 Å3, the number of electrons in the cavities being 237. Since the solvent did not contain exclusively water but was a mixture of water and acetone, it was not possible to determine its content from these numbers. Therefore the chemical formula and crystal data given in Table 2[link] do not take into account these solvent mol­ecules.

Supporting information


Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2018); cell refinement: CrysAlis PRO (Rigaku OD, 2018); data reduction: CrysAlis PRO (Rigaku OD, 2018); program(s) used to solve structure: SHELXT2014/4 (Sheldrick, 2015a); program(s) used to refine structure: OLEX2 (Dolomanov et al., 2009); molecular graphics: OLEX2 (Dolomanov et al., 2009) and Mercury (Macrae et al., 2020); software used to prepare material for publication: publCIF (Westrip, 2010).

catena-Poly[[[diaqualithium]-µ-γ-cyclodextrin(1-)-[aqualithium]-µ-γ-cyclodextrin(1-)] pentadecahydrate] top
Crystal data top
[Li2(C48H79O40)2(H2O)3]·15H2OZ = 1
Mr = 2930.26F(000) = 1545
Triclinic, P1Dx = 1.237 Mg m3
a = 15.00386 (18) ÅCu Kα radiation, λ = 1.54184 Å
b = 17.0413 (2) ÅCell parameters from 50853 reflections
c = 17.64915 (15) Åθ = 3.7–76.2°
α = 117.0411 (10)°µ = 0.99 mm1
β = 96.8906 (9)°T = 160 K
γ = 96.8281 (10)°Block, colourless
V = 3912.77 (8) Å30.20 × 0.12 × 0.06 mm
Data collection top
XtaLAB Synergy, Dualflex, HyPix
diffractometer
22828 reflections with I > 2σ(I)
Radiation source: micro-focus sealed X-ray tubeRint = 0.040
ω scansθmax = 76.6°, θmin = 3.0°
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2018)
h = 1818
Tmin = 0.882, Tmax = 1.000k = 2121
73131 measured reflectionsl = 1722
24072 independent reflections
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.046 w = 1/[σ2(Fo2) + (0.0977P)2 + 0.4036P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.133(Δ/σ)max = 0.005
S = 1.04Δρmax = 0.52 e Å3
24072 reflectionsΔρmin = 0.44 e Å3
1881 parametersAbsolute structure: Flack x determined using 7110 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
1760 restraintsAbsolute structure parameter: 0.07 (6)
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Li10.4576 (4)0.3327 (4)0.5304 (4)0.0269 (10)
Li20.4710 (5)0.6996 (5)0.4054 (5)0.0458 (15)
O4G0.33893 (14)0.36201 (14)0.02301 (14)0.0227 (4)
O4B0.25943 (14)0.16976 (13)0.18179 (14)0.0231 (4)
O4I0.69022 (14)0.63042 (14)0.86918 (15)0.0250 (4)
O5L0.88522 (13)1.24020 (14)0.70450 (15)0.0257 (4)
O4M0.77825 (14)1.26949 (14)0.79513 (14)0.0233 (4)
O5D0.13849 (14)0.42259 (16)0.22411 (15)0.0273 (4)
O4C0.24639 (14)0.35567 (14)0.09445 (14)0.0241 (4)
O4L0.74348 (15)1.02740 (13)0.53319 (14)0.0248 (4)
O2K0.57505 (14)0.97489 (14)0.42374 (15)0.0265 (4)
H1710.5287200.9504400.3856960.040*
O5B0.22827 (13)0.03758 (13)0.36190 (14)0.0235 (4)
O4P0.69882 (13)0.88077 (13)1.11826 (14)0.0228 (4)
O2P0.54964 (15)0.57295 (15)0.93057 (16)0.0295 (5)
H1540.5467700.5739200.8843200.044*
O3B0.44096 (13)0.09424 (14)0.28231 (15)0.0239 (4)
H790.4231870.1310890.2977250.036*
O3C0.38207 (13)0.37652 (14)0.01378 (15)0.0251 (4)
H830.4348460.3509730.0390960.038*
O5C0.14806 (13)0.29665 (15)0.10169 (14)0.0267 (4)
O4H0.31547 (15)0.33194 (14)0.21361 (15)0.0268 (4)
O4F0.34970 (16)0.16664 (16)0.28587 (15)0.0303 (5)
O4A0.30249 (14)0.12114 (14)0.30616 (15)0.0245 (4)
O3L0.63979 (14)1.15876 (14)0.52991 (15)0.0266 (4)
H1700.6062201.1091990.5083050.040*
O5O0.78269 (14)0.99495 (14)1.25126 (15)0.0250 (4)
O5K0.80409 (14)0.92478 (14)0.42205 (17)0.0296 (5)
O4J0.69125 (16)0.57746 (15)0.59780 (16)0.0301 (5)
O3A0.45578 (14)0.26648 (14)0.40452 (15)0.0256 (4)
O3H0.48013 (13)0.43926 (15)0.22488 (14)0.0246 (4)
H700.4931450.3966660.2307190.037*
O3O0.54312 (14)1.08832 (15)1.22884 (17)0.0290 (5)
H1570.5555261.1411591.2402190.044*
O2O0.53771 (14)0.90287 (14)1.17899 (16)0.0286 (5)
H1580.5008600.9078931.2109070.043*
O3G0.49582 (14)0.41048 (15)0.07879 (15)0.0277 (4)
H670.4883990.4570560.0795080.042*
O4K0.69440 (17)0.73763 (15)0.45141 (15)0.0305 (5)
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H74D0.1017850.1886880.3054820.041*0.5
C6J0.8707 (4)0.6430 (4)0.5734 (5)0.0787 (16)
H95A0.9184690.6890710.5772070.094*0.681 (10)
H95B0.8671330.6500100.6306290.094*0.681 (10)
H95C0.8899150.7033180.6218600.094*0.319 (10)
H95D0.8645550.6012320.5965980.094*0.319 (10)
O6E10.0955 (12)0.2315 (11)0.5249 (10)0.135 (5)0.5
H3A0.1201280.2717010.5558450.203*0.5
C6E10.1300 (10)0.2042 (10)0.4412 (11)0.059 (3)0.5
H58A0.0829860.2205440.4148920.071*0.5
H58B0.1489700.1393310.4106650.071*0.5
O6E20.0580 (4)0.2339 (6)0.4395 (8)0.082 (3)0.5
H3B0.0232020.2035760.4474110.123*0.5
C6E20.1375 (9)0.2283 (10)0.4785 (10)0.056 (3)0.5
H58C0.1539460.1688100.4727270.068*0.5
H58D0.1241150.2718880.5396800.068*0.5
O18W0.7415 (3)0.6151 (3)0.1973 (3)0.0746 (11)
O3W0.57812 (19)0.6781 (2)0.2082 (2)0.0427 (6)
H2WA0.5434470.6278100.1920910.064*
H2WB0.5627600.6915110.1681780.064*
O5W0.95468 (17)0.42708 (19)0.65887 (19)0.0413 (6)
H3WA0.9823210.3868210.6602960.062*
H3WB0.9632610.4672320.7115640.062*
O4W0.8557 (2)0.3241 (2)0.4879 (2)0.0524 (7)
H4WA0.8538980.2903890.5115040.079*
H4WB0.8245110.3630950.5144890.079*
O6W0.66308 (17)0.27742 (19)0.45749 (18)0.0377 (5)
H5WA0.6137680.2894100.4402760.057*
H5WB0.6505790.2352190.4700670.057*
O9W0.96086 (17)1.03482 (18)0.41120 (18)0.0377 (5)
H6WA0.9171600.9988460.4123680.056*
H6WB0.9752571.0777540.4628200.056*
O7W0.07383 (16)0.32250 (18)0.67389 (19)0.0366 (5)
H7WA0.1200210.3084980.6507470.055*
H7WB0.0861530.3219280.7218900.055*
O8W0.18028 (19)0.27077 (19)0.5486 (2)0.0429 (6)
H8WA0.1776030.2185720.5406800.064*
H8WB0.1434700.2953260.5300230.064*
O19W0.9146 (4)0.6597 (4)0.1674 (4)0.1066 (18)
O15W0.0418 (7)0.7128 (9)0.3110 (8)0.192 (4)
O14W0.9950 (5)0.3989 (7)0.4198 (5)0.155 (4)
O6K10.9611 (8)0.8782 (8)0.499 (2)0.084 (6)0.53 (4)
H1D0.9710050.8721300.5421930.126*0.53 (4)
C6K10.8809 (11)0.8167 (16)0.4420 (16)0.044 (4)0.53 (4)
H6A0.8712160.7657470.4529680.053*0.53 (4)
H6B0.8885460.7946130.3824030.053*0.53 (4)
O10W0.1552 (6)0.3800 (7)0.4684 (6)0.133 (2)
H0AA0.2036170.3782940.4476140.199*
H0AB0.1236520.4064030.4474760.199*
O13W0.9767 (9)0.5847 (7)0.4050 (8)0.118 (3)0.578 (12)
O6J10.9400 (6)0.6234 (8)0.5190 (8)0.069 (3)0.319 (10)
H96A0.9148870.5909260.4681130.103*0.319 (10)
O16W0.1722 (5)0.6001 (6)0.2501 (7)0.153 (3)
O12W0.9259 (11)0.5828 (9)0.3209 (11)0.111 (4)0.422 (12)
O6K20.9625 (8)0.8655 (11)0.448 (2)0.068 (5)0.47 (4)
H1E0.9995430.8380230.4576280.103*0.47 (4)
C6K20.8742 (13)0.8103 (18)0.4156 (19)0.046 (5)0.47 (4)
H6AA0.8745420.7605040.4281680.055*0.47 (4)
H6AB0.8598530.7854970.3530110.055*0.47 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.027 (2)0.031 (2)0.021 (2)0.0053 (19)0.0061 (19)0.010 (2)
Li20.047 (3)0.050 (4)0.048 (4)0.008 (3)0.010 (3)0.030 (3)
O4G0.0276 (10)0.0275 (10)0.0177 (10)0.0093 (8)0.0072 (8)0.0131 (8)
O4B0.0257 (9)0.0217 (9)0.0178 (10)0.0045 (7)0.0044 (8)0.0059 (8)
O4I0.0237 (9)0.0258 (10)0.0237 (11)0.0091 (8)0.0037 (8)0.0096 (9)
O5L0.0189 (9)0.0267 (10)0.0251 (11)0.0024 (8)0.0056 (8)0.0071 (9)
O4M0.0244 (9)0.0237 (9)0.0216 (11)0.0054 (7)0.0071 (8)0.0100 (8)
O5D0.0190 (9)0.0377 (11)0.0243 (11)0.0022 (8)0.0015 (8)0.0154 (10)
O4C0.0259 (9)0.0253 (10)0.0178 (10)0.0007 (8)0.0034 (8)0.0088 (8)
O4L0.0304 (10)0.0182 (9)0.0206 (10)0.0023 (8)0.0015 (8)0.0063 (8)
O2K0.0219 (9)0.0248 (10)0.0288 (12)0.0062 (8)0.0013 (8)0.0099 (9)
O5B0.0202 (9)0.0202 (9)0.0233 (11)0.0017 (7)0.0069 (8)0.0044 (8)
O4P0.0235 (9)0.0216 (9)0.0207 (10)0.0045 (7)0.0059 (8)0.0076 (8)
O2P0.0267 (10)0.0263 (10)0.0269 (12)0.0030 (8)0.0000 (9)0.0085 (9)
O3B0.0167 (8)0.0245 (9)0.0287 (11)0.0074 (7)0.0043 (8)0.0103 (9)
O3C0.0178 (9)0.0283 (10)0.0245 (11)0.0060 (8)0.0042 (8)0.0083 (9)
O5C0.0183 (9)0.0311 (10)0.0212 (11)0.0001 (8)0.0022 (8)0.0060 (9)
O4H0.0314 (11)0.0278 (10)0.0231 (11)0.0036 (8)0.0080 (9)0.0136 (9)
O4F0.0372 (12)0.0312 (11)0.0226 (11)0.0115 (9)0.0081 (9)0.0112 (9)
O4A0.0256 (10)0.0253 (10)0.0231 (11)0.0071 (8)0.0049 (8)0.0114 (9)
O3L0.0258 (10)0.0244 (10)0.0265 (11)0.0061 (8)0.0006 (8)0.0103 (9)
O5O0.0215 (9)0.0235 (10)0.0266 (11)0.0023 (8)0.0007 (8)0.0104 (9)
O5K0.0233 (10)0.0243 (10)0.0433 (14)0.0067 (8)0.0109 (9)0.0164 (10)
O4J0.0352 (11)0.0259 (10)0.0312 (12)0.0064 (9)0.0006 (9)0.0165 (10)
O3A0.0231 (9)0.0288 (10)0.0231 (11)0.0022 (8)0.0014 (8)0.0123 (9)
O3H0.0196 (9)0.0317 (11)0.0229 (11)0.0022 (8)0.0008 (8)0.0149 (9)
O3O0.0229 (10)0.0270 (10)0.0418 (14)0.0082 (8)0.0128 (9)0.0179 (10)
O2O0.0218 (9)0.0236 (10)0.0344 (12)0.0027 (8)0.0102 (9)0.0083 (9)
O3G0.0246 (10)0.0279 (10)0.0266 (12)0.0021 (8)0.0039 (8)0.0107 (9)
O4K0.0438 (12)0.0252 (10)0.0231 (11)0.0028 (9)0.0000 (9)0.0144 (9)
O5H0.0260 (10)0.0474 (13)0.0307 (13)0.0143 (9)0.0088 (9)0.0219 (11)
O3D0.0288 (10)0.0297 (10)0.0258 (11)0.0128 (8)0.0109 (9)0.0130 (9)
O2D0.0368 (11)0.0317 (11)0.0211 (11)0.0158 (9)0.0057 (9)0.0117 (9)
O5P0.0214 (9)0.0288 (11)0.0265 (12)0.0092 (8)0.0007 (8)0.0005 (9)
O4O0.0293 (10)0.0239 (10)0.0215 (11)0.0039 (8)0.0063 (8)0.0112 (9)
O3M0.0325 (11)0.0424 (12)0.0288 (12)0.0187 (10)0.0094 (9)0.0188 (11)
O6G0.0284 (11)0.0391 (12)0.0377 (14)0.0136 (9)0.0111 (10)0.0203 (11)
O5I0.0294 (10)0.0322 (11)0.0254 (12)0.0099 (9)0.0045 (9)0.0147 (9)
O3P0.0241 (10)0.0247 (10)0.0304 (12)0.0017 (8)0.0097 (9)0.0088 (9)
O2B0.0162 (9)0.0263 (10)0.0272 (12)0.0003 (7)0.0027 (8)0.0099 (9)
O4N0.0281 (10)0.0303 (10)0.0259 (12)0.0031 (8)0.0097 (9)0.0158 (9)
O4D0.0337 (11)0.0290 (10)0.0250 (11)0.0104 (9)0.0085 (9)0.0153 (9)
O2L0.0337 (11)0.0314 (11)0.0272 (12)0.0167 (9)0.0069 (9)0.0113 (10)
O5N0.0312 (11)0.0329 (11)0.0300 (12)0.0047 (9)0.0000 (9)0.0174 (10)
O5A0.0254 (10)0.0377 (12)0.0467 (15)0.0103 (9)0.0143 (10)0.0294 (11)
O2C0.0264 (10)0.0281 (10)0.0248 (11)0.0073 (8)0.0019 (9)0.0102 (9)
O1W0.0307 (11)0.0380 (12)0.0268 (12)0.0106 (9)0.0079 (9)0.0179 (10)
O5M0.0220 (10)0.0572 (15)0.0266 (12)0.0026 (10)0.0051 (9)0.0251 (12)
O2H0.0272 (10)0.0404 (12)0.0313 (12)0.0026 (9)0.0070 (9)0.0214 (11)
O5G0.0244 (10)0.0325 (11)0.0232 (11)0.0055 (8)0.0023 (8)0.0115 (9)
O6I0.0284 (11)0.0371 (12)0.0310 (13)0.0056 (9)0.0047 (9)0.0147 (10)
O4E0.0482 (14)0.0338 (12)0.0355 (14)0.0131 (10)0.0187 (11)0.0202 (11)
O2I0.0382 (12)0.0344 (12)0.0311 (13)0.0112 (10)0.0083 (10)0.0187 (11)
O3J0.0252 (10)0.0351 (12)0.0308 (13)0.0034 (9)0.0059 (9)0.0146 (10)
O5F0.0595 (16)0.0269 (11)0.0254 (12)0.0127 (11)0.0098 (11)0.0107 (10)
O2A0.0278 (10)0.0289 (10)0.0275 (12)0.0039 (8)0.0004 (9)0.0143 (9)
O2N0.0320 (11)0.0374 (12)0.0510 (16)0.0139 (10)0.0243 (11)0.0251 (12)
O6L0.0302 (12)0.0419 (13)0.0400 (15)0.0072 (10)0.0163 (11)0.0051 (12)
O6C0.0347 (12)0.0447 (14)0.0371 (15)0.0055 (10)0.0064 (11)0.0186 (12)
O3K0.0249 (10)0.0327 (11)0.0466 (15)0.0011 (9)0.0030 (10)0.0227 (11)
O3I0.0191 (10)0.0617 (16)0.0351 (14)0.0032 (10)0.0002 (9)0.0288 (13)
O6F0.0508 (14)0.0344 (12)0.0265 (13)0.0116 (10)0.0097 (11)0.0134 (10)
O2G0.0317 (12)0.0638 (17)0.0254 (13)0.0032 (12)0.0122 (10)0.0087 (12)
O11W0.0449 (14)0.0532 (16)0.0398 (16)0.0007 (12)0.0043 (12)0.0266 (14)
O2W0.0308 (12)0.0347 (12)0.0514 (17)0.0079 (10)0.0173 (11)0.0083 (12)
O2J0.0403 (13)0.0380 (13)0.0302 (13)0.0109 (10)0.0016 (10)0.0122 (11)
O6O0.0394 (13)0.0330 (12)0.0424 (16)0.0026 (10)0.0088 (11)0.0077 (12)
O6M0.0319 (12)0.0534 (15)0.0427 (16)0.0057 (11)0.0129 (11)0.0185 (13)
O3N0.0389 (13)0.0607 (16)0.0488 (17)0.0254 (12)0.0172 (12)0.0388 (15)
O2M0.0459 (13)0.0434 (13)0.0327 (13)0.0204 (11)0.0204 (11)0.0202 (11)
O6B0.0262 (11)0.0458 (14)0.0391 (15)0.0083 (10)0.0063 (10)0.0051 (12)
O3F0.0313 (12)0.0432 (14)0.066 (2)0.0104 (11)0.0096 (13)0.0230 (14)
O5J0.0390 (15)0.099 (3)0.127 (3)0.0363 (16)0.0404 (18)0.101 (3)
O3E0.0547 (16)0.0431 (14)0.0536 (18)0.0180 (12)0.0290 (14)0.0278 (14)
O5E0.0576 (17)0.0429 (15)0.0506 (18)0.0049 (12)0.0137 (14)0.0316 (14)
O2E0.076 (2)0.0560 (17)0.073 (2)0.0421 (16)0.0515 (18)0.0479 (17)
O6D0.0362 (14)0.097 (3)0.058 (2)0.0103 (15)0.0048 (13)0.053 (2)
O2F0.0399 (14)0.0421 (15)0.068 (2)0.0170 (12)0.0177 (14)0.0172 (14)
O6P0.0441 (16)0.0523 (18)0.066 (2)0.0100 (13)0.0227 (16)0.0009 (16)
C3O0.0193 (12)0.0242 (13)0.0229 (14)0.0056 (10)0.0060 (10)0.0090 (11)
C2L0.0263 (13)0.0223 (13)0.0218 (14)0.0065 (11)0.0074 (11)0.0107 (12)
C1K0.0208 (12)0.0227 (13)0.0244 (15)0.0063 (10)0.0059 (11)0.0106 (11)
C4B0.0204 (12)0.0242 (13)0.0196 (14)0.0041 (10)0.0037 (10)0.0068 (11)
C1L0.0225 (13)0.0249 (13)0.0246 (15)0.0058 (10)0.0077 (11)0.0112 (12)
C1B0.0208 (12)0.0222 (13)0.0217 (14)0.0033 (10)0.0032 (10)0.0095 (11)
C5I0.0245 (13)0.0232 (13)0.0266 (16)0.0049 (10)0.0043 (12)0.0091 (12)
C1H0.0293 (14)0.0265 (13)0.0219 (15)0.0081 (11)0.0083 (12)0.0122 (12)
C2K0.0199 (12)0.0226 (12)0.0213 (14)0.0052 (10)0.0043 (10)0.0100 (11)
C3M0.0228 (13)0.0280 (14)0.0236 (15)0.0057 (11)0.0061 (11)0.0126 (12)
C4K0.0256 (13)0.0251 (13)0.0219 (15)0.0026 (11)0.0036 (11)0.0127 (12)
C4L0.0205 (12)0.0192 (12)0.0241 (14)0.0035 (10)0.0028 (11)0.0094 (11)
C4C0.0208 (12)0.0246 (13)0.0210 (14)0.0036 (10)0.0019 (11)0.0100 (11)
C1I0.0367 (15)0.0236 (13)0.0237 (15)0.0069 (11)0.0044 (12)0.0137 (12)
C5L0.0199 (13)0.0264 (14)0.0253 (15)0.0057 (10)0.0033 (11)0.0080 (12)
C3L0.0193 (12)0.0256 (13)0.0227 (14)0.0043 (10)0.0016 (11)0.0119 (12)
C1D0.0244 (13)0.0233 (13)0.0183 (14)0.0011 (10)0.0005 (11)0.0071 (11)
C5B0.0171 (12)0.0230 (13)0.0216 (14)0.0030 (10)0.0034 (10)0.0031 (11)
C4O0.0256 (13)0.0242 (13)0.0223 (15)0.0036 (11)0.0049 (11)0.0128 (12)
C3B0.0175 (12)0.0239 (13)0.0227 (14)0.0068 (10)0.0057 (10)0.0099 (11)
C3K0.0244 (13)0.0277 (14)0.0280 (16)0.0042 (11)0.0086 (12)0.0162 (13)
C4I0.0196 (12)0.0219 (12)0.0199 (14)0.0008 (10)0.0018 (11)0.0050 (11)
C4H0.0250 (13)0.0318 (15)0.0229 (15)0.0052 (11)0.0064 (11)0.0150 (13)
C5O0.0251 (14)0.0255 (13)0.0296 (16)0.0024 (11)0.0060 (12)0.0141 (13)
C4P0.0193 (12)0.0225 (13)0.0221 (15)0.0036 (10)0.0023 (11)0.0047 (11)
C5C0.0240 (13)0.0308 (15)0.0209 (15)0.0063 (11)0.0043 (11)0.0085 (12)
C2D0.0272 (13)0.0222 (13)0.0192 (14)0.0039 (10)0.0008 (11)0.0079 (11)
C1P0.0235 (13)0.0257 (13)0.0205 (14)0.0059 (11)0.0015 (11)0.0074 (12)
C2P0.0246 (13)0.0237 (13)0.0222 (15)0.0038 (11)0.0014 (11)0.0084 (12)
C4N0.0262 (14)0.0295 (14)0.0279 (16)0.0059 (11)0.0106 (12)0.0172 (13)
C3C0.0186 (12)0.0226 (13)0.0238 (15)0.0039 (10)0.0024 (11)0.0094 (11)
C2C0.0228 (12)0.0231 (13)0.0197 (14)0.0051 (10)0.0016 (11)0.0077 (11)
C3P0.0218 (12)0.0227 (12)0.0200 (14)0.0043 (10)0.0047 (11)0.0068 (11)
C4D0.0269 (13)0.0266 (13)0.0236 (15)0.0071 (11)0.0068 (11)0.0128 (12)
C3A0.0223 (13)0.0257 (13)0.0209 (14)0.0031 (10)0.0039 (11)0.0107 (11)
C2H0.0311 (14)0.0243 (13)0.0225 (15)0.0056 (11)0.0066 (12)0.0102 (12)
C5P0.0204 (13)0.0267 (14)0.0286 (17)0.0022 (11)0.0044 (12)0.0006 (13)
C3G0.0229 (13)0.0250 (13)0.0206 (14)0.0006 (10)0.0040 (11)0.0103 (12)
C4M0.0188 (12)0.0285 (14)0.0221 (15)0.0045 (10)0.0042 (10)0.0121 (12)
C4G0.0234 (13)0.0265 (13)0.0169 (14)0.0056 (10)0.0045 (10)0.0108 (11)
C6G0.0226 (13)0.0368 (16)0.0340 (18)0.0029 (12)0.0034 (12)0.0193 (14)
C2O0.0211 (12)0.0262 (13)0.0249 (15)0.0040 (10)0.0080 (11)0.0118 (12)
C1C0.0203 (12)0.0250 (13)0.0179 (14)0.0015 (10)0.0024 (11)0.0051 (11)
C3D0.0247 (13)0.0234 (13)0.0222 (14)0.0077 (10)0.0068 (11)0.0093 (11)
C3I0.0234 (13)0.0350 (15)0.0249 (16)0.0007 (11)0.0008 (12)0.0142 (13)
C2M0.0354 (16)0.0277 (14)0.0281 (17)0.0071 (12)0.0124 (13)0.0144 (13)
C1N0.0337 (15)0.0228 (13)0.0240 (15)0.0023 (11)0.0110 (12)0.0120 (12)
C5M0.0245 (14)0.0502 (19)0.0247 (16)0.0143 (13)0.0090 (12)0.0225 (15)
C6I0.0218 (13)0.0327 (16)0.0299 (17)0.0009 (11)0.0036 (12)0.0097 (14)
C2B0.0165 (12)0.0223 (13)0.0262 (15)0.0007 (10)0.0040 (10)0.0118 (12)
C1O0.0222 (13)0.0245 (13)0.0206 (14)0.0027 (10)0.0051 (11)0.0093 (11)
C3N0.0230 (13)0.0398 (16)0.0333 (18)0.0109 (12)0.0113 (12)0.0231 (15)
C4J0.0294 (15)0.0377 (16)0.0410 (19)0.0104 (13)0.0108 (14)0.0295 (16)
C3J0.0221 (13)0.0261 (13)0.0282 (16)0.0053 (10)0.0022 (11)0.0128 (12)
C4A0.0226 (13)0.0289 (14)0.0319 (17)0.0053 (11)0.0091 (12)0.0193 (13)
C2N0.0318 (15)0.0290 (14)0.0353 (18)0.0089 (12)0.0183 (13)0.0170 (14)
C2J0.0373 (16)0.0269 (14)0.0291 (17)0.0068 (12)0.0053 (13)0.0129 (13)
C4F0.0377 (16)0.0293 (15)0.0269 (17)0.0085 (13)0.0123 (13)0.0119 (13)
C2I0.0323 (15)0.0253 (13)0.0204 (15)0.0014 (11)0.0014 (12)0.0100 (12)
C5H0.0208 (13)0.0477 (18)0.0288 (17)0.0035 (12)0.0034 (12)0.0212 (15)
C5G0.0251 (13)0.0264 (13)0.0242 (15)0.0032 (11)0.0019 (11)0.0123 (12)
C6B0.0203 (13)0.0274 (15)0.046 (2)0.0004 (11)0.0104 (13)0.0056 (14)
C1J0.0401 (17)0.0327 (16)0.0361 (19)0.0137 (13)0.0119 (14)0.0228 (15)
C5D0.0261 (14)0.0391 (16)0.0342 (18)0.0139 (12)0.0125 (13)0.0218 (15)
C6L0.0245 (14)0.0336 (16)0.0316 (18)0.0096 (12)0.0009 (12)0.0052 (14)
C1F0.056 (2)0.0309 (16)0.0316 (18)0.0152 (15)0.0199 (16)0.0168 (15)
C5K0.0233 (14)0.0201 (13)0.045 (2)0.0018 (11)0.0001 (13)0.0140 (13)
C6F0.0347 (16)0.0329 (16)0.0268 (17)0.0011 (13)0.0051 (13)0.0102 (14)
C6C0.0230 (14)0.0370 (16)0.0280 (17)0.0056 (12)0.0017 (12)0.0106 (14)
C3H0.0205 (12)0.0274 (13)0.0184 (14)0.0038 (10)0.0026 (10)0.0109 (11)
C6O0.0226 (14)0.0317 (16)0.049 (2)0.0009 (12)0.0009 (14)0.0193 (16)
C1M0.0318 (15)0.0349 (15)0.0234 (16)0.0006 (12)0.0085 (12)0.0156 (13)
C2A0.0280 (14)0.0279 (14)0.0256 (16)0.0037 (11)0.0067 (12)0.0156 (13)
C1A0.0284 (14)0.0300 (14)0.0278 (16)0.0076 (11)0.0119 (12)0.0180 (13)
C6M0.0240 (14)0.054 (2)0.0304 (18)0.0125 (13)0.0050 (13)0.0191 (16)
C1G0.0296 (14)0.0283 (14)0.0200 (14)0.0042 (11)0.0052 (11)0.0113 (12)
C2G0.0304 (15)0.0356 (16)0.0199 (15)0.0018 (12)0.0076 (12)0.0109 (13)
C5F0.0406 (17)0.0267 (14)0.0251 (16)0.0061 (12)0.0108 (13)0.0102 (13)
C5N0.0226 (14)0.0404 (17)0.0346 (18)0.0053 (12)0.0077 (12)0.0250 (15)
C5A0.0206 (14)0.0377 (17)0.055 (2)0.0019 (12)0.0032 (14)0.0300 (17)
C6P0.0210 (15)0.0384 (19)0.053 (3)0.0012 (13)0.0068 (15)0.0049 (18)
C1E0.055 (2)0.0325 (16)0.0299 (18)0.0085 (15)0.0056 (15)0.0180 (15)
C3F0.0360 (17)0.0363 (17)0.041 (2)0.0100 (14)0.0170 (15)0.0168 (16)
C4E0.058 (2)0.0360 (17)0.0280 (18)0.0088 (15)0.0089 (16)0.0181 (15)
C3E0.049 (2)0.0379 (18)0.038 (2)0.0171 (15)0.0206 (16)0.0217 (16)
C2E0.069 (3)0.0356 (18)0.039 (2)0.0175 (17)0.0220 (19)0.0202 (17)
O6H10.041 (4)0.109 (7)0.052 (5)0.021 (4)0.022 (4)0.028 (4)
O6H20.033 (3)0.096 (5)0.051 (4)0.017 (3)0.014 (3)0.055 (4)
O6N0.0421 (18)0.140 (4)0.137 (4)0.028 (2)0.023 (2)0.109 (4)
O17W0.0720.072 (2)0.074 (3)0.0193 (19)0.027 (2)0.013 (2)
C6H0.0212 (15)0.081 (3)0.049 (2)0.0025 (16)0.0027 (15)0.038 (2)
C5E0.044 (2)0.0411 (19)0.076 (3)0.0085 (16)0.004 (2)0.041 (2)
C2F0.047 (2)0.0387 (18)0.046 (2)0.0185 (15)0.0291 (17)0.0215 (17)
C6D0.0302 (17)0.074 (3)0.059 (3)0.0261 (17)0.0153 (17)0.047 (2)
O6J20.069 (3)0.070 (3)0.074 (4)0.016 (3)0.024 (3)0.020 (3)
C5J0.0209 (16)0.137 (5)0.137 (5)0.003 (2)0.002 (2)0.127 (5)
C6N0.0256 (17)0.093 (4)0.084 (4)0.0039 (19)0.0072 (19)0.069 (3)
C6A20.020 (3)0.057 (8)0.072 (7)0.001 (4)0.000 (6)0.046 (7)
O6A20.047 (3)0.108 (6)0.089 (5)0.026 (4)0.026 (4)0.069 (5)
O6A10.0156 (18)0.038 (2)0.046 (3)0.0006 (16)0.0087 (18)0.023 (2)
C6A10.022 (3)0.039 (6)0.049 (6)0.003 (3)0.003 (5)0.030 (5)
C6J0.065 (3)0.089 (4)0.093 (5)0.012 (3)0.008 (3)0.055 (4)
O6E10.149 (9)0.142 (9)0.112 (7)0.066 (7)0.000 (7)0.056 (7)
C6E10.046 (5)0.052 (7)0.092 (8)0.008 (4)0.008 (6)0.046 (7)
O6E20.017 (2)0.080 (4)0.165 (8)0.005 (3)0.005 (3)0.075 (5)
C6E20.046 (5)0.054 (7)0.073 (8)0.007 (4)0.010 (5)0.040 (6)
O18W0.083 (3)0.070 (2)0.056 (2)0.028 (2)0.013 (2)0.015 (2)
O3W0.0425 (14)0.0472 (15)0.0399 (15)0.0069 (11)0.0045 (11)0.0233 (13)
O5W0.0321 (12)0.0436 (14)0.0367 (15)0.0150 (10)0.0006 (11)0.0091 (12)
O4W0.0497 (16)0.0530 (17)0.0395 (17)0.0101 (13)0.0007 (13)0.0112 (14)
O6W0.0341 (12)0.0453 (14)0.0363 (14)0.0068 (10)0.0077 (10)0.0216 (12)
O9W0.0324 (12)0.0399 (13)0.0335 (14)0.0025 (10)0.0077 (10)0.0122 (11)
O7W0.0292 (11)0.0438 (13)0.0378 (14)0.0112 (10)0.0057 (10)0.0196 (12)
O8W0.0405 (13)0.0429 (14)0.0531 (18)0.0060 (11)0.0137 (12)0.0288 (14)
O19W0.091 (3)0.115 (4)0.099 (4)0.033 (3)0.005 (3)0.038 (3)
O15W0.141 (6)0.253 (10)0.153 (7)0.067 (7)0.007 (5)0.074 (7)
O14W0.108 (5)0.212 (9)0.112 (5)0.052 (5)0.026 (4)0.080 (6)
O6K10.037 (4)0.038 (4)0.137 (14)0.005 (3)0.019 (7)0.017 (7)
C6K10.017 (4)0.034 (5)0.078 (11)0.009 (3)0.000 (5)0.025 (7)
O10W0.132 (6)0.155 (7)0.134 (7)0.057 (5)0.042 (5)0.076 (5)
O13W0.139 (7)0.085 (5)0.112 (7)0.030 (5)0.060 (6)0.023 (5)
O6J10.020 (4)0.074 (6)0.116 (8)0.001 (4)0.003 (4)0.053 (6)
O16W0.099 (4)0.140 (5)0.221 (8)0.015 (4)0.064 (5)0.081 (5)
O12W0.128 (7)0.083 (5)0.117 (7)0.024 (5)0.067 (6)0.031 (5)
O6K20.024 (3)0.038 (5)0.124 (13)0.004 (3)0.004 (6)0.028 (7)
C6K20.025 (5)0.031 (5)0.078 (12)0.008 (4)0.001 (5)0.024 (8)
Geometric parameters (Å, º) top
Li1—O2W1.882 (6)C5B—H190.9800
Li1—O1W1.908 (6)C4O—C5O1.521 (4)
Li1—O2I1.921 (6)C4O—H1290.9800
Li1—O3A1.977 (6)C3B—C2B1.501 (4)
Li1—H17B2.3333C3B—H170.9800
Li2—O2J1.902 (8)C3K—H1000.9800
Li2—O11W1.954 (8)C4I—C3I1.518 (4)
Li2—O3Ei1.973 (8)C4I—H1410.9800
Li2—O3K1.979 (7)C4H—C5H1.520 (4)
O4G—C1H1.413 (4)C4H—C3H1.524 (4)
O4G—C4G1.445 (4)C4H—H320.9800
O4B—C1C1.407 (4)C5O—C6O1.516 (4)
O4B—C4B1.429 (4)C5O—H1300.9800
O4I—C1P1.412 (4)C4P—C5P1.521 (4)
O4I—C4I1.435 (4)C4P—C3P1.521 (4)
O5L—C1L1.412 (3)C4P—H1360.9800
O5L—C5L1.428 (4)C5C—C6C1.497 (4)
O4M—C1L1.415 (4)C5C—H120.9800
O4M—C4M1.437 (4)C2D—C3D1.528 (4)
O5D—C1D1.407 (4)C2D—H20.9800
O5D—C5D1.439 (4)C1P—C2P1.522 (4)
O4C—C1D1.419 (4)C1P—H1330.9800
O4C—C4C1.436 (4)C2P—C3P1.513 (4)
O4L—C1K1.401 (4)C2P—H1340.9800
O4L—C4L1.447 (3)C4N—C5N1.527 (4)
O2K—C2K1.421 (3)C4N—C3N1.528 (4)
O2K—H1710.8200C4N—H1220.9800
O5B—C1B1.420 (3)C3C—C2C1.513 (4)
O5B—C5B1.442 (3)C3C—H100.9800
O4P—C1O1.409 (4)C2C—C1C1.540 (4)
O4P—C4P1.439 (3)C2C—H90.9800
O2P—C2P1.430 (4)C3P—H1350.9800
O2P—H1540.8200C4D—C3D1.520 (4)
O3B—C3B1.415 (3)C4D—C5D1.524 (4)
O3B—H790.8200C4D—H40.9800
O3C—C3C1.419 (3)C3A—C2A1.512 (4)
O3C—H830.8200C3A—C4A1.519 (4)
O5C—C1C1.404 (3)C3A—H240.9800
O5C—C5C1.448 (4)C2H—C3H1.510 (4)
O4H—C1A1.417 (4)C2H—H300.9800
O4H—C4H1.439 (4)C5P—C6P1.513 (4)
O4F—C4F1.414 (4)C5P—H1370.9800
O4F—C1G1.428 (4)C3G—C4G1.517 (4)
O4A—C1B1.409 (4)C3G—C2G1.527 (4)
O4A—C4A1.439 (4)C3G—H380.9800
O3L—C3L1.437 (4)C4M—C5M1.524 (4)
O3L—H1700.8200C4M—H1150.9800
O5O—C1O1.408 (3)C4G—C5G1.523 (4)
O5O—C5O1.443 (4)C4G—H390.9800
O5K—C1K1.417 (3)C6G—C5G1.509 (4)
O5K—C5K1.448 (4)C6G—H64A0.9700
O4J—C1I1.420 (4)C6G—H64B0.9700
O4J—C4J1.420 (4)C2O—C1O1.539 (4)
O3A—C3A1.442 (4)C2O—H1270.9800
O3H—C3H1.423 (3)C1C—H80.9800
O3H—H700.8200C3D—H30.9800
O3O—C3O1.437 (3)C3I—C2I1.525 (5)
O3O—H1570.8200C3I—H1420.9800
O2O—C2O1.401 (3)C2M—C1M1.521 (5)
O2O—H1580.8200C2M—H1130.9800
O3G—C3G1.425 (3)C1N—C2N1.534 (5)
O3G—H670.8200C1N—H1190.9800
O4K—C1J1.410 (4)C5M—C6M1.513 (4)
O4K—C4K1.437 (4)C5M—H1160.9800
O5H—C1H1.412 (4)C6I—H14A0.9700
O5H—C5H1.442 (4)C6I—H14B0.9700
O3D—C3D1.432 (3)C2B—H160.9800
O3D—H880.8200C1O—H1260.9800
O2D—C2D1.420 (4)C3N—C2N1.511 (5)
O2D—H870.8200C3N—H1210.9800
O5P—C1P1.411 (4)C4J—C3J1.511 (4)
O5P—C5P1.447 (4)C4J—C5J1.536 (5)
O4O—C1N1.407 (4)C4J—H910.9800
O4O—C4O1.436 (4)C3J—C2J1.525 (5)
O3M—C3M1.422 (4)C3J—H920.9800
O3M—H1650.8200C4A—C5A1.511 (5)
O6G—C6G1.426 (4)C4A—H250.9800
O6G—H650.8200C2N—H1200.9800
O5I—C1I1.403 (4)C2J—C1J1.524 (5)
O5I—C5I1.430 (4)C2J—H930.9800
O3P—C3P1.422 (3)C4F—C3F1.512 (5)
O3P—H1530.8200C4F—C5F1.533 (5)
O2B—C2B1.429 (3)C4F—H440.9800
O2B—H800.82 (6)C2I—H1430.9800
O4N—C4N1.415 (4)C5H—C6H1.507 (5)
O4N—C1M1.425 (4)C5H—H330.9800
O4D—C1E1.405 (4)C5G—H400.9800
O4D—C4D1.433 (4)C6B—H77A0.9700
O2L—C2L1.413 (4)C6B—H77B0.9700
O2L—H1690.8200C1J—H940.9800
O5N—C1N1.413 (4)C5D—C6D1.508 (5)
O5N—C5N1.442 (4)C5D—H50.9800
O5A—C1A1.412 (4)C6L—H16A0.9700
O5A—C5A1.433 (4)C6L—H16B0.9700
O2C—C2C1.425 (3)C1F—C2F1.530 (6)
O2C—H840.8200C1F—H470.9800
O1W—H18A0.8592C5K—C6K11.51 (2)
O1W—H18B0.8584C5K—C6K21.54 (3)
O5M—C1M1.397 (4)C5K—H1020.9800
O5M—C5M1.425 (4)C6F—C5F1.507 (5)
O2H—C2H1.424 (4)C6F—H60A0.9700
O2H—H710.8200C6F—H60B0.9700
O5G—C1G1.399 (4)C6C—H81A0.9700
O5G—C5G1.438 (4)C6C—H81B0.9700
O6I—C6I1.422 (4)C3H—H310.9800
O6I—H1480.8200C6O—H15A0.9700
O4E—C1F1.404 (4)C6O—H15B0.9700
O4E—C4E1.433 (4)C1M—H1120.9800
O2I—C2I1.419 (4)C2A—C1A1.535 (4)
O2I—H1490.8200C2A—H230.9800
O3J—C3J1.405 (4)C1A—H220.9800
O3J—H1760.8200C6M—H16C0.9700
O5F—C1F1.406 (5)C6M—H16D0.9700
O5F—C5F1.439 (4)C1G—C2G1.517 (4)
O2A—C2A1.421 (4)C1G—H360.9800
O2A—H730.8200C2G—H370.9800
O2N—C2N1.427 (4)C5F—H430.9800
O2N—H1620.8200C5N—C6N1.523 (5)
O6L—C6L1.412 (5)C5N—H1230.9800
O6L—H1680.8200C5A—C6A11.519 (14)
O6C—C6C1.410 (4)C5A—C6A21.581 (15)
O6C—H820.8200C5A—H260.9800
O3K—C3K1.439 (4)C5A—H26A0.9800
O3I—C3I1.433 (4)C6P—H15C0.9700
O3I—H1500.8200C6P—H15D0.9700
O6F—C6F1.422 (5)C1E—C2E1.539 (6)
O6F—H610.8200C1E—H500.9800
O2G—C2G1.408 (4)C3F—C2F1.525 (5)
O2G—H660.8200C3F—H450.9800
O11W—H18C0.8655C4E—C3E1.512 (6)
O11W—H18D0.8649C4E—C5E1.521 (6)
O2W—H17A0.8696C4E—H530.9800
O2W—H17B0.8698C3E—C2E1.515 (5)
O2J—C2J1.410 (4)C3E—H520.9800
O2J—H1740.859 (12)C2E—H510.9800
O6O—C6O1.419 (5)O6H1—C6H1.484 (11)
O6O—H1560.8200O6H1—H69A0.8200
O6M—C6M1.419 (5)O6H2—C6H1.382 (10)
O6M—H1640.8200O6H2—H69B0.8200
O3N—C3N1.428 (4)O6N—C6N1.380 (6)
O3N—H1610.8200O6N—H1600.8200
O2M—C2M1.415 (4)C6H—H68A0.9700
O2M—H1660.8200C6H—H68B0.9700
O6B—C6B1.420 (4)C6H—H68C0.9700
O6B—H780.8200C6H—H68D0.9700
O3F—C3F1.424 (5)C5E—C6E21.478 (14)
O3F—H630.8200C5E—C6E11.553 (15)
O5J—C1J1.414 (4)C2F—H460.9800
O5J—C5J1.438 (7)C6D—H85A0.9700
O3E—C3E1.434 (5)C6D—H85B0.9700
O3E—H590.8200O6J2—C6J1.370 (7)
O5E—C1E1.422 (5)O6J2—H960.8200
O5E—C5E1.447 (5)C5J—C6J1.534 (7)
O2E—C2E1.397 (6)C5J—H900.9800
O2E—H570.8200C6N—H15E0.9700
O6D—C6D1.402 (7)C6N—H15F0.9700
O6D—H860.8200C6A2—O6A21.498 (17)
O2F—C2F1.430 (5)C6A2—H74A0.9700
O2F—H620.8200C6A2—H74B0.9700
O6P—C6P1.424 (7)O6A2—H76B1.19 (18)
O6P—H1520.8200O6A1—C6A11.382 (14)
C3O—C4O1.510 (4)O6A1—H76A0.8200
C3O—C2O1.514 (4)C6A1—H74C0.9700
C3O—H1280.9800C6A1—H74D0.9700
C2L—C3L1.519 (4)C6J—O6J11.465 (8)
C2L—C1L1.524 (4)C6J—H95A0.9700
C2L—H1080.9800C6J—H95B0.9700
C1K—C2K1.525 (4)C6J—H95C0.9700
C1K—H980.9800C6J—H95D0.9700
C4B—C5B1.525 (4)O6E1—C6E11.343 (17)
C4B—C3B1.532 (4)O6E1—H3A0.8200
C4B—H180.9800C6E1—H58A0.9700
C1L—H1090.9800C6E1—H58B0.9700
C1B—C2B1.545 (4)O6E2—C6E21.462 (15)
C1B—H150.9800O6E2—H3B0.8200
C5I—C6I1.503 (4)C6E2—H58C0.9700
C5I—C4I1.532 (4)C6E2—H58D0.9700
C5I—H1400.9800O3W—H2WA0.8510
C1H—C2H1.522 (4)O3W—H2WB0.8500
C1H—H290.9800O5W—H3WA0.8509
C2K—C3K1.520 (4)O5W—H3WB0.8493
C2K—H990.9800O4W—H4WA0.8485
C3M—C4M1.508 (4)O4W—H4WB0.8501
C3M—C2M1.531 (5)O6W—H5WA0.8485
C3M—H1140.9800O6W—H5WB0.8513
C4K—C3K1.523 (4)O9W—H6WA0.8516
C4K—C5K1.530 (4)O9W—H6WB0.8492
C4K—H1010.9800O7W—H7WA0.8500
C4L—C3L1.514 (4)O7W—H7WB0.8500
C4L—C5L1.528 (4)O8W—H8WA0.8304
C4L—H1060.9800O8W—H8WB0.8507
C4C—C5C1.527 (4)O6K1—C6K11.416 (8)
C4C—C3C1.535 (4)O6K1—H1D0.8200
C4C—H110.9800C6K1—H6A0.9700
C1I—C2I1.529 (4)C6K1—H6B0.9700
C1I—H1440.9800O10W—H0AA0.8505
C5L—C6L1.523 (4)O10W—H0AB0.8498
C5L—H1050.9800O6J1—H96A0.8200
C3L—H1070.9800O6K2—C6K21.414 (9)
C1D—C2D1.531 (4)O6K2—H1E0.8200
C1D—H10.9800C6K2—H6AA0.9700
C5B—C6B1.520 (4)C6K2—H6AB0.9700
O2W—Li1—O1W107.3 (3)C2D—C3D—H3109.7
O2W—Li1—O2I106.3 (3)O3I—C3I—C4I108.3 (3)
O1W—Li1—O2I121.0 (3)O3I—C3I—C2I110.6 (3)
O2W—Li1—O3A118.8 (3)C4I—C3I—C2I108.6 (3)
O1W—Li1—O3A100.1 (3)O3I—C3I—H142109.7
O2I—Li1—O3A104.3 (3)C4I—C3I—H142109.7
O2W—Li1—H17B20.4C2I—C3I—H142109.7
O1W—Li1—H17B121.9O2M—C2M—C1M111.2 (3)
O2I—Li1—H17B105.4O2M—C2M—C3M112.3 (3)
O3A—Li1—H17B100.2C1M—C2M—C3M111.6 (3)
O2J—Li2—O11W107.0 (4)O2M—C2M—H113107.2
O2J—Li2—O3Ei119.8 (4)C1M—C2M—H113107.2
O11W—Li2—O3Ei114.8 (4)C3M—C2M—H113107.2
O2J—Li2—O3K98.3 (4)O4O—C1N—O5N112.0 (3)
O11W—Li2—O3K98.1 (3)O4O—C1N—C2N107.9 (3)
O3Ei—Li2—O3K115.7 (4)O5N—C1N—C2N109.8 (2)
C1H—O4G—C4G117.4 (2)O4O—C1N—H119109.0
C1C—O4B—C4B118.8 (2)O5N—C1N—H119109.0
C1P—O4I—C4I116.5 (2)C2N—C1N—H119109.0
C1L—O5L—C5L115.5 (2)O5M—C5M—C6M102.5 (3)
C1L—O4M—C4M116.5 (2)O5M—C5M—C4M110.9 (3)
C1D—O5D—C5D116.5 (2)C6M—C5M—C4M111.3 (3)
C1D—O4C—C4C115.8 (2)O5M—C5M—H116110.6
C1K—O4L—C4L118.0 (2)C6M—C5M—H116110.6
C2K—O2K—H171109.5C4M—C5M—H116110.6
C1B—O5B—C5B113.8 (2)O6I—C6I—C5I111.2 (3)
C1O—O4P—C4P115.8 (2)O6I—C6I—H14A109.4
C2P—O2P—H154109.5C5I—C6I—H14A109.4
C3B—O3B—H79109.5O6I—C6I—H14B109.4
C3C—O3C—H83109.5C5I—C6I—H14B109.4
C1C—O5C—C5C113.6 (2)H14A—C6I—H14B108.0
C1A—O4H—C4H116.0 (2)O2B—C2B—C3B111.8 (2)
C4F—O4F—C1G117.5 (3)O2B—C2B—C1B109.6 (2)
C1B—O4A—C4A116.1 (2)C3B—C2B—C1B112.2 (2)
C3L—O3L—H170109.5O2B—C2B—H16107.7
C1O—O5O—C5O115.0 (2)C3B—C2B—H16107.7
C1K—O5K—C5K113.6 (2)C1B—C2B—H16107.7
C1I—O4J—C4J116.3 (2)O5O—C1O—O4P111.7 (2)
C3A—O3A—Li1125.3 (2)O5O—C1O—C2O111.4 (2)
C3H—O3H—H70109.5O4P—C1O—C2O109.6 (2)
C3O—O3O—H157109.5O5O—C1O—H126108.0
C2O—O2O—H158109.5O4P—C1O—H126108.0
C3G—O3G—H67109.5C2O—C1O—H126108.0
C1J—O4K—C4K116.9 (3)O3N—C3N—C2N114.5 (3)
C1H—O5H—C5H114.3 (2)O3N—C3N—C4N108.9 (3)
C3D—O3D—H88109.5C2N—C3N—C4N109.7 (3)
C2D—O2D—H87109.5O3N—C3N—H121107.9
C1P—O5P—C5P113.5 (2)C2N—C3N—H121107.9
C1N—O4O—C4O119.1 (2)C4N—C3N—H121107.9
C3M—O3M—H165109.5O4J—C4J—C3J108.1 (3)
C6G—O6G—H65109.5O4J—C4J—C5J110.1 (4)
C1I—O5I—C5I115.4 (2)C3J—C4J—C5J109.7 (3)
C3P—O3P—H153109.5O4J—C4J—H91109.7
C2B—O2B—H80109.5C3J—C4J—H91109.7
C4N—O4N—C1M116.3 (2)C5J—C4J—H91109.7
C1E—O4D—C4D117.9 (2)O3J—C3J—C4J110.2 (3)
C2L—O2L—H169109.5O3J—C3J—C2J112.7 (3)
C1N—O5N—C5N113.2 (2)C4J—C3J—C2J107.0 (3)
C1A—O5A—C5A114.6 (2)O3J—C3J—H92108.9
C2C—O2C—H84109.5C4J—C3J—H92108.9
Li1—O1W—H18A110.6C2J—C3J—H92108.9
Li1—O1W—H18B109.8O4A—C4A—C5A110.8 (3)
H18A—O1W—H18B103.8O4A—C4A—C3A106.8 (2)
C1M—O5M—C5M116.6 (2)C5A—C4A—C3A110.0 (2)
C2H—O2H—H71109.5O4A—C4A—H25109.7
C1G—O5G—C5G113.0 (2)C5A—C4A—H25109.7
C6I—O6I—H148109.5C3A—C4A—H25109.7
C1F—O4E—C4E118.5 (3)O2N—C2N—C3N111.6 (3)
C2I—O2I—Li1121.0 (3)O2N—C2N—C1N109.3 (3)
C2I—O2I—H149109.5C3N—C2N—C1N109.8 (3)
Li1—O2I—H149129.5O2N—C2N—H120108.7
C3J—O3J—H176109.5C3N—C2N—H120108.7
C1F—O5F—C5F113.6 (3)C1N—C2N—H120108.7
C2A—O2A—H73109.5O2J—C2J—C1J109.3 (3)
C2N—O2N—H162109.5O2J—C2J—C3J112.6 (3)
C6L—O6L—H168109.5C1J—C2J—C3J112.2 (3)
C6C—O6C—H82109.5O2J—C2J—H93107.5
C3K—O3K—Li2127.0 (3)C1J—C2J—H93107.5
C3I—O3I—H150109.5C3J—C2J—H93107.5
C6F—O6F—H61109.5O4F—C4F—C3F106.3 (3)
C2G—O2G—H66109.5O4F—C4F—C5F110.7 (3)
Li2—O11W—H18C110.8C3F—C4F—C5F110.1 (3)
Li2—O11W—H18D109.9O4F—C4F—H44109.9
H18C—O11W—H18D103.5C3F—C4F—H44109.9
Li1—O2W—H17A111.1C5F—C4F—H44109.9
Li1—O2W—H17B110.4O2I—C2I—C3I112.0 (3)
H17A—O2W—H17B103.2O2I—C2I—C1I111.0 (3)
C2J—O2J—Li2132.0 (3)C3I—C2I—C1I109.9 (3)
C2J—O2J—H174108.9 (17)O2I—C2I—H143107.9
Li2—O2J—H174116.0 (17)C3I—C2I—H143107.9
C6O—O6O—H156109.5C1I—C2I—H143107.9
C6M—O6M—H164109.5O5H—C5H—C6H107.5 (3)
C3N—O3N—H161109.5O5H—C5H—C4H109.0 (3)
C2M—O2M—H166109.5C6H—C5H—C4H113.1 (3)
C6B—O6B—H78109.5O5H—C5H—H33109.1
C3F—O3F—H63109.5C6H—C5H—H33109.1
C1J—O5J—C5J115.0 (3)C4H—C5H—H33109.1
C3E—O3E—Li2ii132.2 (4)O5G—C5G—C6G106.3 (2)
C3E—O3E—H59109.5O5G—C5G—C4G109.6 (2)
Li2ii—O3E—H59115.1C6G—C5G—C4G113.4 (3)
C1E—O5E—C5E113.6 (3)O5G—C5G—H40109.1
C2E—O2E—H57109.5C6G—C5G—H40109.1
C6D—O6D—H86109.5C4G—C5G—H40109.1
C2F—O2F—H62109.5O6B—C6B—C5B110.9 (3)
C6P—O6P—H152109.5O6B—C6B—H77A109.5
O3O—C3O—C4O110.9 (2)C5B—C6B—H77A109.5
O3O—C3O—C2O107.5 (2)O6B—C6B—H77B109.5
C4O—C3O—C2O110.5 (2)C5B—C6B—H77B109.5
O3O—C3O—H128109.3H77A—C6B—H77B108.0
C4O—C3O—H128109.3O4K—C1J—O5J110.6 (3)
C2O—C3O—H128109.3O4K—C1J—C2J109.4 (3)
O2L—C2L—C3L112.2 (2)O5J—C1J—C2J109.1 (3)
O2L—C2L—C1L111.1 (2)O4K—C1J—H94109.3
C3L—C2L—C1L111.3 (2)O5J—C1J—H94109.3
O2L—C2L—H108107.3C2J—C1J—H94109.3
C3L—C2L—H108107.3O5D—C5D—C6D105.7 (3)
C1L—C2L—H108107.3O5D—C5D—C4D108.6 (2)
O4L—C1K—O5K111.4 (2)C6D—C5D—C4D112.9 (3)
O4L—C1K—C2K108.8 (2)O5D—C5D—H5109.8
O5K—C1K—C2K109.4 (2)C6D—C5D—H5109.8
O4L—C1K—H98109.1C4D—C5D—H5109.8
O5K—C1K—H98109.1O6L—C6L—C5L112.4 (3)
C2K—C1K—H98109.1O6L—C6L—H16A109.1
O4B—C4B—C5B108.3 (2)C5L—C6L—H16A109.1
O4B—C4B—C3B105.4 (2)O6L—C6L—H16B109.1
C5B—C4B—C3B112.2 (2)C5L—C6L—H16B109.1
O4B—C4B—H18110.3H16A—C6L—H16B107.8
C5B—C4B—H18110.3O4E—C1F—O5F110.1 (3)
C3B—C4B—H18110.3O4E—C1F—C2F108.7 (3)
O5L—C1L—O4M111.6 (2)O5F—C1F—C2F111.4 (3)
O5L—C1L—C2L111.1 (2)O4E—C1F—H47108.9
O4M—C1L—C2L108.6 (2)O5F—C1F—H47108.9
O5L—C1L—H109108.5C2F—C1F—H47108.9
O4M—C1L—H109108.5O5K—C5K—C6K1109.8 (10)
C2L—C1L—H109108.5O5K—C5K—C4K109.0 (3)
O4A—C1B—O5B110.4 (2)C6K1—C5K—C4K115.0 (7)
O4A—C1B—C2B109.6 (2)O5K—C5K—C6K299.9 (11)
O5B—C1B—C2B109.7 (2)C4K—C5K—C6K2108.8 (7)
O4A—C1B—H15109.0O5K—C5K—H102112.8
O5B—C1B—H15109.0C4K—C5K—H102112.8
C2B—C1B—H15109.0C6K2—C5K—H102112.8
O5I—C5I—C6I106.2 (2)O6F—C6F—C5F112.9 (3)
O5I—C5I—C4I110.1 (2)O6F—C6F—H60A109.0
C6I—C5I—C4I113.2 (3)C5F—C6F—H60A109.0
O5I—C5I—H140109.1O6F—C6F—H60B109.0
C6I—C5I—H140109.1C5F—C6F—H60B109.0
C4I—C5I—H140109.1H60A—C6F—H60B107.8
O5H—C1H—O4G111.7 (2)O6C—C6C—C5C110.9 (3)
O5H—C1H—C2H110.4 (3)O6C—C6C—H81A109.5
O4G—C1H—C2H108.2 (2)C5C—C6C—H81A109.5
O5H—C1H—H29108.8O6C—C6C—H81B109.5
O4G—C1H—H29108.8C5C—C6C—H81B109.5
C2H—C1H—H29108.8H81A—C6C—H81B108.0
O2K—C2K—C3K112.2 (2)O3H—C3H—C2H109.7 (2)
O2K—C2K—C1K109.2 (2)O3H—C3H—C4H111.4 (2)
C3K—C2K—C1K111.7 (2)C2H—C3H—C4H107.4 (2)
O2K—C2K—H99107.9O3H—C3H—H31109.4
C3K—C2K—H99107.9C2H—C3H—H31109.4
C1K—C2K—H99107.9C4H—C3H—H31109.4
O3M—C3M—C4M107.6 (2)O6O—C6O—C5O112.1 (3)
O3M—C3M—C2M110.8 (3)O6O—C6O—H15A109.2
C4M—C3M—C2M108.0 (2)C5O—C6O—H15A109.2
O3M—C3M—H114110.1O6O—C6O—H15B109.2
C4M—C3M—H114110.1C5O—C6O—H15B109.2
C2M—C3M—H114110.1H15A—C6O—H15B107.9
O4K—C4K—C3K106.8 (2)O5M—C1M—O4N110.6 (3)
O4K—C4K—C5K110.3 (3)O5M—C1M—C2M111.6 (3)
C3K—C4K—C5K111.1 (2)O4N—C1M—C2M108.7 (3)
O4K—C4K—H101109.5O5M—C1M—H112108.6
C3K—C4K—H101109.5O4N—C1M—H112108.6
C5K—C4K—H101109.5C2M—C1M—H112108.6
O4L—C4L—C3L107.7 (2)O2A—C2A—C3A109.2 (2)
O4L—C4L—C5L108.6 (2)O2A—C2A—C1A111.5 (2)
C3L—C4L—C5L110.8 (3)C3A—C2A—C1A111.6 (3)
O4L—C4L—H106109.9O2A—C2A—H23108.2
C3L—C4L—H106109.9C3A—C2A—H23108.2
C5L—C4L—H106109.9C1A—C2A—H23108.2
O4C—C4C—C5C110.5 (2)O5A—C1A—O4H110.3 (3)
O4C—C4C—C3C108.2 (2)O5A—C1A—C2A111.2 (2)
C5C—C4C—C3C110.8 (2)O4H—C1A—C2A110.2 (2)
O4C—C4C—H11109.1O5A—C1A—H22108.4
C5C—C4C—H11109.1O4H—C1A—H22108.4
C3C—C4C—H11109.1C2A—C1A—H22108.4
O5I—C1I—O4J110.7 (2)O6M—C6M—C5M110.2 (3)
O5I—C1I—C2I110.9 (3)O6M—C6M—H16C109.6
O4J—C1I—C2I109.0 (3)C5M—C6M—H16C109.6
O5I—C1I—H144108.7O6M—C6M—H16D109.6
O4J—C1I—H144108.7C5M—C6M—H16D109.6
C2I—C1I—H144108.7H16C—C6M—H16D108.1
O5L—C5L—C6L105.2 (2)O5G—C1G—O4F109.4 (2)
O5L—C5L—C4L109.9 (2)O5G—C1G—C2G111.5 (3)
C6L—C5L—C4L113.8 (3)O4F—C1G—C2G108.5 (3)
O5L—C5L—H105109.3O5G—C1G—H36109.1
C6L—C5L—H105109.3O4F—C1G—H36109.1
C4L—C5L—H105109.3C2G—C1G—H36109.1
O3L—C3L—C4L110.4 (2)O2G—C2G—C1G109.6 (3)
O3L—C3L—C2L108.5 (2)O2G—C2G—C3G111.7 (3)
C4L—C3L—C2L110.2 (2)C1G—C2G—C3G109.4 (3)
O3L—C3L—H107109.3O2G—C2G—H37108.7
C4L—C3L—H107109.3C1G—C2G—H37108.7
C2L—C3L—H107109.3C3G—C2G—H37108.7
O5D—C1D—O4C111.5 (2)O5F—C5F—C6F109.6 (3)
O5D—C1D—C2D111.0 (2)O5F—C5F—C4F106.9 (3)
O4C—C1D—C2D108.3 (2)C6F—C5F—C4F115.4 (3)
O5D—C1D—H1108.7O5F—C5F—H43108.2
O4C—C1D—H1108.7C6F—C5F—H43108.2
C2D—C1D—H1108.7C4F—C5F—H43108.2
O5B—C5B—C6B106.7 (2)O5N—C5N—C6N105.5 (3)
O5B—C5B—C4B109.4 (2)O5N—C5N—C4N109.3 (3)
C6B—C5B—C4B112.2 (3)C6N—C5N—C4N111.9 (3)
O5B—C5B—H19109.5O5N—C5N—H123110.0
C6B—C5B—H19109.5C6N—C5N—H123110.0
C4B—C5B—H19109.5C4N—C5N—H123110.0
O4O—C4O—C3O106.0 (2)O5A—C5A—C4A107.8 (3)
O4O—C4O—C5O110.4 (2)O5A—C5A—C6A1112.0 (6)
C3O—C4O—C5O111.4 (2)C4A—C5A—C6A1117.7 (6)
O4O—C4O—H129109.7O5A—C5A—C6A2100.6 (6)
C3O—C4O—H129109.7C4A—C5A—C6A2107.4 (6)
C5O—C4O—H129109.7O5A—C5A—H26113.4
O3B—C3B—C2B111.0 (2)C4A—C5A—H26113.4
O3B—C3B—C4B110.4 (2)C6A2—C5A—H26113.4
C2B—C3B—C4B110.8 (2)O5A—C5A—H26A106.2
O3B—C3B—H17108.2C4A—C5A—H26A106.2
C2B—C3B—H17108.2C6A1—C5A—H26A106.2
C4B—C3B—H17108.2O6P—C6P—C5P110.2 (4)
O3K—C3K—C2K108.7 (2)O6P—C6P—H15C109.6
O3K—C3K—C4K110.7 (2)C5P—C6P—H15C109.6
C2K—C3K—C4K110.5 (2)O6P—C6P—H15D109.6
O3K—C3K—H100109.0C5P—C6P—H15D109.6
C2K—C3K—H100109.0H15C—C6P—H15D108.1
C4K—C3K—H100109.0O4D—C1E—O5E110.3 (3)
O4I—C4I—C3I106.8 (2)O4D—C1E—C2E109.6 (3)
O4I—C4I—C5I109.9 (2)O5E—C1E—C2E111.4 (3)
C3I—C4I—C5I110.4 (3)O4D—C1E—H50108.5
O4I—C4I—H141109.9O5E—C1E—H50108.5
C3I—C4I—H141109.9C2E—C1E—H50108.5
C5I—C4I—H141109.9O3F—C3F—C4F110.2 (3)
O4H—C4H—C5H111.0 (3)O3F—C3F—C2F109.8 (3)
O4H—C4H—C3H108.2 (2)C4F—C3F—C2F109.9 (3)
C5H—C4H—C3H109.9 (3)O3F—C3F—H45109.0
O4H—C4H—H32109.2C4F—C3F—H45109.0
C5H—C4H—H32109.2C2F—C3F—H45109.0
C3H—C4H—H32109.2O4E—C4E—C3E107.1 (3)
O5O—C5O—C6O105.0 (3)O4E—C4E—C5E107.9 (3)
O5O—C5O—C4O109.9 (2)C3E—C4E—C5E111.5 (3)
C6O—C5O—C4O114.3 (3)O4E—C4E—H53110.1
O5O—C5O—H130109.2C3E—C4E—H53110.1
C6O—C5O—H130109.2C5E—C4E—H53110.1
C4O—C5O—H130109.2O3E—C3E—C4E111.0 (3)
O4P—C4P—C5P109.9 (2)O3E—C3E—C2E108.4 (3)
O4P—C4P—C3P108.2 (2)C4E—C3E—C2E111.6 (4)
C5P—C4P—C3P110.3 (2)O3E—C3E—H52108.6
O4P—C4P—H136109.5C4E—C3E—H52108.6
C5P—C4P—H136109.5C2E—C3E—H52108.6
C3P—C4P—H136109.5O2E—C2E—C3E112.9 (4)
O5C—C5C—C6C106.2 (3)O2E—C2E—C1E107.5 (3)
O5C—C5C—C4C108.5 (2)C3E—C2E—C1E110.0 (3)
C6C—C5C—C4C114.1 (3)O2E—C2E—H51108.8
O5C—C5C—H12109.3C3E—C2E—H51108.8
C6C—C5C—H12109.3C1E—C2E—H51108.8
C4C—C5C—H12109.3C6H—O6H1—H69A109.5
O2D—C2D—C3D111.1 (2)C6H—O6H2—H69B109.5
O2D—C2D—C1D112.1 (2)C6N—O6N—H160109.5
C3D—C2D—C1D111.5 (2)O6H2—C6H—C5H112.3 (5)
O2D—C2D—H2107.3O6H1—C6H—C5H108.9 (5)
C3D—C2D—H2107.3O6H1—C6H—H68A109.9
C1D—C2D—H2107.3C5H—C6H—H68A109.9
O5P—C1P—O4I110.6 (3)O6H1—C6H—H68B109.9
O5P—C1P—C2P111.1 (3)C5H—C6H—H68B109.9
O4I—C1P—C2P108.3 (2)H68A—C6H—H68B108.3
O5P—C1P—H133108.9O6H2—C6H—H68C109.1
O4I—C1P—H133108.9C5H—C6H—H68C109.1
C2P—C1P—H133108.9O6H2—C6H—H68D109.1
O2P—C2P—C3P110.5 (2)C5H—C6H—H68D109.1
O2P—C2P—C1P110.9 (2)H68C—C6H—H68D107.9
C3P—C2P—C1P111.7 (2)O5E—C5E—C6E2101.9 (7)
O2P—C2P—H134107.9O5E—C5E—C4E107.8 (4)
C3P—C2P—H134107.9C6E2—C5E—C4E106.7 (7)
C1P—C2P—H134107.9O5E—C5E—C6E1112.6 (6)
O4N—C4N—C5N111.4 (3)C4E—C5E—C6E1119.9 (7)
O4N—C4N—C3N107.2 (3)O2F—C2F—C3F112.2 (4)
C5N—C4N—C3N111.4 (2)O2F—C2F—C1F109.1 (3)
O4N—C4N—H122108.9C3F—C2F—C1F111.3 (3)
C5N—C4N—H122108.9O2F—C2F—H46108.0
C3N—C4N—H122108.9C3F—C2F—H46108.0
O3C—C3C—C2C111.5 (2)C1F—C2F—H46108.0
O3C—C3C—C4C107.5 (2)O6D—C6D—C5D111.8 (3)
C2C—C3C—C4C108.4 (2)O6D—C6D—H85A109.3
O3C—C3C—H10109.8C5D—C6D—H85A109.3
C2C—C3C—H10109.8O6D—C6D—H85B109.3
C4C—C3C—H10109.8C5D—C6D—H85B109.3
O2C—C2C—C3C112.9 (2)H85A—C6D—H85B107.9
O2C—C2C—C1C109.5 (2)C6J—O6J2—H96109.5
C3C—C2C—C1C110.4 (2)O5J—C5J—C6J116.8 (4)
O2C—C2C—H9107.9O5J—C5J—C4J108.5 (5)
C3C—C2C—H9107.9C6J—C5J—C4J119.0 (4)
C1C—C2C—H9107.9O5J—C5J—H90103.4
O3P—C3P—C2P108.8 (2)C6J—C5J—H90103.4
O3P—C3P—C4P111.0 (2)C4J—C5J—H90103.4
C2P—C3P—C4P110.0 (2)O6N—C6N—C5N114.0 (4)
O3P—C3P—H135109.0O6N—C6N—H15E108.7
C2P—C3P—H135109.0C5N—C6N—H15E108.7
C4P—C3P—H135109.0O6N—C6N—H15F108.7
O4D—C4D—C3D108.0 (2)C5N—C6N—H15F108.7
O4D—C4D—C5D110.1 (2)H15E—C6N—H15F107.6
C3D—C4D—C5D109.4 (3)O6A2—C6A2—C5A116.4 (10)
O4D—C4D—H4109.8O6A2—C6A2—H74A108.2
C3D—C4D—H4109.8C5A—C6A2—H74A108.2
C5D—C4D—H4109.8O6A2—C6A2—H74B108.2
O3A—C3A—C2A107.4 (2)C5A—C6A2—H74B108.2
O3A—C3A—C4A110.4 (2)H74A—C6A2—H74B107.3
C2A—C3A—C4A112.2 (2)C6A2—O6A2—H76B109.5
O3A—C3A—H24108.9C6A1—O6A1—H76A109.5
C2A—C3A—H24108.9O6A1—C6A1—C5A115.2 (9)
C4A—C3A—H24108.9O6A1—C6A1—H74C108.5
O2H—C2H—C3H112.2 (2)C5A—C6A1—H74C108.5
O2H—C2H—C1H111.8 (3)O6A1—C6A1—H74D108.5
C3H—C2H—C1H109.2 (2)C5A—C6A1—H74D108.5
O2H—C2H—H30107.8H74C—C6A1—H74D107.5
C3H—C2H—H30107.8O6J2—C6J—C5J91.1 (6)
C1H—C2H—H30107.8O6J1—C6J—C5J110.4 (7)
O5P—C5P—C6P107.1 (3)O6J2—C6J—H95A113.4
O5P—C5P—C4P107.8 (3)C5J—C6J—H95A113.4
C6P—C5P—C4P112.7 (3)O6J2—C6J—H95B113.4
O5P—C5P—H137109.7C5J—C6J—H95B113.4
C6P—C5P—H137109.7H95A—C6J—H95B110.7
C4P—C5P—H137109.7O6J1—C6J—H95C109.6
O3G—C3G—C4G112.4 (2)C5J—C6J—H95C109.6
O3G—C3G—C2G112.2 (2)O6J1—C6J—H95D109.6
C4G—C3G—C2G109.2 (2)C5J—C6J—H95D109.6
O3G—C3G—H38107.6H95C—C6J—H95D108.1
C4G—C3G—H38107.6C6E1—O6E1—H3A109.5
C2G—C3G—H38107.6O6E1—C6E1—C5E111.2 (13)
O4M—C4M—C3M109.1 (2)O6E1—C6E1—H58A109.4
O4M—C4M—C5M111.1 (2)C5E—C6E1—H58A109.4
C3M—C4M—C5M109.6 (2)O6E1—C6E1—H58B109.4
O4M—C4M—H115109.0C5E—C6E1—H58B109.4
C3M—C4M—H115109.0H58A—C6E1—H58B108.0
C5M—C4M—H115109.0C6E2—O6E2—H3B109.5
O4G—C4G—C3G106.7 (2)O6E2—C6E2—C5E107.0 (10)
O4G—C4G—C5G109.1 (2)O6E2—C6E2—H58C110.3
C3G—C4G—C5G110.1 (2)C5E—C6E2—H58C110.3
O4G—C4G—H39110.3O6E2—C6E2—H58D110.3
C3G—C4G—H39110.3C5E—C6E2—H58D110.3
C5G—C4G—H39110.3H58C—C6E2—H58D108.6
O6G—C6G—C5G110.3 (3)H2WA—O3W—H2WB104.6
O6G—C6G—H64A109.6H3WA—O5W—H3WB104.4
C5G—C6G—H64A109.6H4WA—O4W—H4WB104.7
O6G—C6G—H64B109.6H5WA—O6W—H5WB109.5
C5G—C6G—H64B109.6H6WA—O9W—H6WB104.4
H64A—C6G—H64B108.1H7WA—O7W—H7WB104.5
O2O—C2O—C3O112.8 (3)H8WA—O8W—H8WB132.5
O2O—C2O—C1O109.6 (2)C6K1—O6K1—H1D109.5
C3O—C2O—C1O110.4 (2)O6K1—C6K1—C5K110.9 (16)
O2O—C2O—H127108.0O6K1—C6K1—H6A109.5
C3O—C2O—H127108.0C5K—C6K1—H6A109.5
C1O—C2O—H127108.0O6K1—C6K1—H6B109.5
O5C—C1C—O4B109.4 (2)C5K—C6K1—H6B109.5
O5C—C1C—C2C110.3 (2)H6A—C6K1—H6B108.1
O4B—C1C—C2C108.5 (2)H0AA—O10W—H0AB104.4
O5C—C1C—H8109.5C6J—O6J1—H96A109.5
O4B—C1C—H8109.5C6K2—O6K2—H1E109.5
C2C—C1C—H8109.5O6K2—C6K2—C5K113.2 (19)
O3D—C3D—C4D110.3 (2)O6K2—C6K2—H6AA108.9
O3D—C3D—C2D108.7 (2)C5K—C6K2—H6AA108.9
C4D—C3D—C2D108.9 (2)O6K2—C6K2—H6AB108.9
O3D—C3D—H3109.7C5K—C6K2—H6AB108.9
C4D—C3D—H3109.7H6AA—C6K2—H6AB107.7
C4L—O4L—C1K—O5K106.5 (3)C5J—C4J—C3J—O3J178.8 (4)
C4L—O4L—C1K—C2K132.8 (2)O4J—C4J—C3J—C2J178.3 (3)
C5K—O5K—C1K—O4L58.3 (3)C5J—C4J—C3J—C2J58.3 (5)
C5K—O5K—C1K—C2K62.0 (3)C1B—O4A—C4A—C5A136.4 (3)
C1C—O4B—C4B—C5B108.3 (3)C1B—O4A—C4A—C3A103.8 (3)
C1C—O4B—C4B—C3B131.4 (2)O3A—C3A—C4A—O4A67.0 (3)
C5L—O5L—C1L—O4M64.4 (3)C2A—C3A—C4A—O4A173.2 (3)
C5L—O5L—C1L—C2L57.0 (3)O3A—C3A—C4A—C5A172.7 (3)
C4M—O4M—C1L—O5L106.0 (3)C2A—C3A—C4A—C5A52.9 (4)
C4M—O4M—C1L—C2L131.2 (2)O3N—C3N—C2N—O2N62.0 (4)
O2L—C2L—C1L—O5L178.5 (2)C4N—C3N—C2N—O2N175.3 (3)
C3L—C2L—C1L—O5L52.6 (3)O3N—C3N—C2N—C1N176.7 (3)
O2L—C2L—C1L—O4M55.4 (3)C4N—C3N—C2N—C1N53.9 (3)
C3L—C2L—C1L—O4M70.5 (3)O4O—C1N—C2N—O2N59.1 (3)
C4A—O4A—C1B—O5B107.7 (3)O5N—C1N—C2N—O2N178.6 (3)
C4A—O4A—C1B—C2B131.4 (2)O4O—C1N—C2N—C3N63.7 (3)
C5B—O5B—C1B—O4A59.8 (3)O5N—C1N—C2N—C3N58.6 (3)
C5B—O5B—C1B—C2B61.0 (3)Li2—O2J—C2J—C1J78.2 (5)
C1I—O5I—C5I—C6I179.8 (3)Li2—O2J—C2J—C3J47.2 (5)
C1I—O5I—C5I—C4I56.9 (3)O3J—C3J—C2J—O2J58.3 (3)
C5H—O5H—C1H—O4G61.7 (3)C4J—C3J—C2J—O2J179.6 (3)
C5H—O5H—C1H—C2H58.7 (3)O3J—C3J—C2J—C1J177.9 (3)
C4G—O4G—C1H—O5H108.7 (3)C4J—C3J—C2J—C1J56.6 (3)
C4G—O4G—C1H—C2H129.6 (3)C1G—O4F—C4F—C3F139.4 (3)
O4L—C1K—C2K—O2K58.0 (3)C1G—O4F—C4F—C5F100.9 (3)
O5K—C1K—C2K—O2K179.9 (2)Li1—O2I—C2I—C3I101.9 (3)
O4L—C1K—C2K—C3K66.6 (3)Li1—O2I—C2I—C1I134.9 (3)
O5K—C1K—C2K—C3K55.3 (3)O3I—C3I—C2I—O2I61.3 (3)
C1J—O4K—C4K—C3K131.4 (3)C4I—C3I—C2I—O2I179.9 (2)
C1J—O4K—C4K—C5K107.8 (3)O3I—C3I—C2I—C1I174.8 (3)
C1K—O4L—C4L—C3L109.2 (3)C4I—C3I—C2I—C1I56.0 (3)
C1K—O4L—C4L—C5L130.7 (3)O5I—C1I—C2I—O2I179.5 (3)
C1D—O4C—C4C—C5C105.4 (3)O4J—C1I—C2I—O2I58.3 (3)
C1D—O4C—C4C—C3C133.2 (2)O5I—C1I—C2I—C3I56.0 (3)
C5I—O5I—C1I—O4J63.7 (3)O4J—C1I—C2I—C3I66.2 (3)
C5I—O5I—C1I—C2I57.5 (3)C1H—O5H—C5H—C6H179.1 (3)
C4J—O4J—C1I—O5I117.1 (3)C1H—O5H—C5H—C4H58.1 (4)
C4J—O4J—C1I—C2I120.6 (3)O4H—C4H—C5H—O5H177.4 (2)
C1L—O5L—C5L—C6L179.0 (3)C3H—C4H—C5H—O5H57.7 (3)
C1L—O5L—C5L—C4L58.2 (3)O4H—C4H—C5H—C6H63.1 (4)
O4L—C4L—C5L—O5L173.3 (2)C3H—C4H—C5H—C6H177.2 (3)
C3L—C4L—C5L—O5L55.2 (3)C1G—O5G—C5G—C6G176.8 (2)
O4L—C4L—C5L—C6L69.1 (3)C1G—O5G—C5G—C4G60.2 (3)
C3L—C4L—C5L—C6L172.8 (3)O6G—C6G—C5G—O5G61.0 (3)
O4L—C4L—C3L—O3L68.1 (3)O6G—C6G—C5G—C4G59.6 (4)
C5L—C4L—C3L—O3L173.3 (2)O4G—C4G—C5G—O5G173.9 (2)
O4L—C4L—C3L—C2L172.1 (2)C3G—C4G—C5G—O5G57.1 (3)
C5L—C4L—C3L—C2L53.5 (3)O4G—C4G—C5G—C6G67.5 (3)
O2L—C2L—C3L—O3L61.8 (3)C3G—C4G—C5G—C6G175.7 (3)
C1L—C2L—C3L—O3L172.9 (2)O5B—C5B—C6B—O6B72.3 (4)
O2L—C2L—C3L—C4L177.2 (3)C4B—C5B—C6B—O6B167.9 (3)
C1L—C2L—C3L—C4L52.0 (3)C4K—O4K—C1J—O5J113.7 (3)
C5D—O5D—C1D—O4C66.1 (3)C4K—O4K—C1J—C2J126.2 (3)
C5D—O5D—C1D—C2D54.7 (3)C5J—O5J—C1J—O4K62.6 (5)
C4C—O4C—C1D—O5D113.9 (3)C5J—O5J—C1J—C2J57.8 (5)
C4C—O4C—C1D—C2D123.7 (3)O2J—C2J—C1J—O4K59.8 (4)
C1B—O5B—C5B—C6B177.1 (3)C3J—C2J—C1J—O4K65.9 (3)
C1B—O5B—C5B—C4B61.3 (3)O2J—C2J—C1J—O5J179.2 (3)
O4B—C4B—C5B—O5B169.8 (2)C3J—C2J—C1J—O5J55.2 (4)
C3B—C4B—C5B—O5B54.0 (3)C1D—O5D—C5D—C6D179.3 (3)
O4B—C4B—C5B—C6B72.0 (3)C1D—O5D—C5D—C4D59.2 (3)
C3B—C4B—C5B—C6B172.1 (3)O4D—C4D—C5D—O5D177.8 (2)
C1N—O4O—C4O—C3O128.6 (3)C3D—C4D—C5D—O5D59.2 (3)
C1N—O4O—C4O—C5O110.7 (3)O4D—C4D—C5D—C6D65.3 (4)
O3O—C3O—C4O—O4O66.9 (3)C3D—C4D—C5D—C6D176.2 (3)
C2O—C3O—C4O—O4O174.0 (2)O5L—C5L—C6L—O6L57.6 (3)
O3O—C3O—C4O—C5O173.1 (2)C4L—C5L—C6L—O6L62.7 (3)
C2O—C3O—C4O—C5O53.9 (3)C4E—O4E—C1F—O5F106.0 (4)
O4B—C4B—C3B—O3B69.4 (3)C4E—O4E—C1F—C2F131.7 (3)
C5B—C4B—C3B—O3B172.9 (2)C5F—O5F—C1F—O4E60.7 (4)
O4B—C4B—C3B—C2B167.2 (2)C5F—O5F—C1F—C2F59.9 (4)
C5B—C4B—C3B—C2B49.5 (3)C1K—O5K—C5K—C6K1170.9 (8)
Li2—O3K—C3K—C2K162.5 (3)C1K—O5K—C5K—C4K62.3 (3)
Li2—O3K—C3K—C4K75.9 (4)C1K—O5K—C5K—C6K2176.2 (9)
O2K—C2K—C3K—O3K64.4 (3)O4K—C4K—C5K—O5K173.6 (3)
C1K—C2K—C3K—O3K172.7 (2)C3K—C4K—C5K—O5K55.4 (4)
O2K—C2K—C3K—C4K174.0 (2)O4K—C4K—C5K—C6K162.6 (12)
C1K—C2K—C3K—C4K51.0 (3)C3K—C4K—C5K—C6K1179.2 (12)
O4K—C4K—C3K—O3K67.9 (3)O4K—C4K—C5K—C6K278.4 (13)
C5K—C4K—C3K—O3K171.8 (3)C3K—C4K—C5K—C6K2163.4 (13)
O4K—C4K—C3K—C2K171.6 (2)O5C—C5C—C6C—O6C65.7 (3)
C5K—C4K—C3K—C2K51.3 (4)C4C—C5C—C6C—O6C53.7 (4)
C1P—O4I—C4I—C3I131.3 (3)O2H—C2H—C3H—O3H55.3 (3)
C1P—O4I—C4I—C5I108.9 (3)C1H—C2H—C3H—O3H179.8 (2)
O5I—C5I—C4I—O4I172.8 (2)O2H—C2H—C3H—C4H176.5 (3)
C6I—C5I—C4I—O4I68.5 (3)C1H—C2H—C3H—C4H59.0 (3)
O5I—C5I—C4I—C3I55.3 (3)O4H—C4H—C3H—O3H58.8 (3)
C6I—C5I—C4I—C3I174.0 (3)C5H—C4H—C3H—O3H179.8 (2)
C1A—O4H—C4H—C5H118.0 (3)O4H—C4H—C3H—C2H179.0 (2)
C1A—O4H—C4H—C3H121.3 (3)C5H—C4H—C3H—C2H59.6 (3)
C1O—O5O—C5O—C6O179.2 (3)O5O—C5O—C6O—O6O57.4 (3)
C1O—O5O—C5O—C4O57.5 (3)C4O—C5O—C6O—O6O63.1 (4)
O4O—C4O—C5O—O5O172.1 (2)C5M—O5M—C1M—O4N69.0 (4)
C3O—C4O—C5O—O5O54.7 (3)C5M—O5M—C1M—C2M52.2 (4)
O4O—C4O—C5O—C6O70.1 (3)C4N—O4N—C1M—O5M119.9 (3)
C3O—C4O—C5O—C6O172.4 (3)C4N—O4N—C1M—C2M117.2 (3)
C1O—O4P—C4P—C5P128.9 (3)O2M—C2M—C1M—O5M177.9 (3)
C1O—O4P—C4P—C3P110.7 (3)C3M—C2M—C1M—O5M51.7 (3)
C1C—O5C—C5C—C6C175.8 (2)O2M—C2M—C1M—O4N55.6 (3)
C1C—O5C—C5C—C4C61.2 (3)C3M—C2M—C1M—O4N70.6 (3)
O4C—C4C—C5C—O5C177.6 (2)O3A—C3A—C2A—O2A68.4 (3)
C3C—C4C—C5C—O5C57.7 (3)C4A—C3A—C2A—O2A170.1 (3)
O4C—C4C—C5C—C6C64.3 (3)O3A—C3A—C2A—C1A168.0 (2)
C3C—C4C—C5C—C6C175.8 (3)C4A—C3A—C2A—C1A46.4 (4)
O5D—C1D—C2D—O2D176.0 (2)C5A—O5A—C1A—O4H63.9 (3)
O4C—C1D—C2D—O2D53.2 (3)C5A—O5A—C1A—C2A58.6 (4)
O5D—C1D—C2D—C3D50.7 (3)C4H—O4H—C1A—O5A116.7 (3)
O4C—C1D—C2D—C3D72.0 (3)C4H—O4H—C1A—C2A120.1 (3)
C5P—O5P—C1P—O4I60.8 (3)O2A—C2A—C1A—O5A170.1 (3)
C5P—O5P—C1P—C2P59.5 (4)C3A—C2A—C1A—O5A47.8 (4)
C4I—O4I—C1P—O5P110.9 (3)O2A—C2A—C1A—O4H47.5 (3)
C4I—O4I—C1P—C2P127.0 (2)C3A—C2A—C1A—O4H74.8 (3)
O5P—C1P—C2P—O2P175.7 (2)O5M—C5M—C6M—O6M58.8 (4)
O4I—C1P—C2P—O2P54.0 (3)C4M—C5M—C6M—O6M59.8 (4)
O5P—C1P—C2P—C3P52.0 (3)C5G—O5G—C1G—O4F59.3 (3)
O4I—C1P—C2P—C3P69.7 (3)C5G—O5G—C1G—C2G60.7 (3)
C1M—O4N—C4N—C5N98.6 (3)C4F—O4F—C1G—O5G122.8 (3)
C1M—O4N—C4N—C3N139.2 (3)C4F—O4F—C1G—C2G115.4 (3)
O4C—C4C—C3C—O3C62.2 (3)O5G—C1G—C2G—O2G179.8 (3)
C5C—C4C—C3C—O3C176.5 (2)O4F—C1G—C2G—O2G59.2 (4)
O4C—C4C—C3C—C2C177.2 (2)O5G—C1G—C2G—C3G57.0 (3)
C5C—C4C—C3C—C2C55.9 (3)O4F—C1G—C2G—C3G63.6 (3)
O3C—C3C—C2C—O2C64.6 (3)O3G—C3G—C2G—O2G58.7 (4)
C4C—C3C—C2C—O2C177.3 (2)C4G—C3G—C2G—O2G176.0 (3)
O3C—C3C—C2C—C1C172.4 (2)O3G—C3G—C2G—C1G179.7 (3)
C4C—C3C—C2C—C1C54.3 (3)C4G—C3G—C2G—C1G54.4 (3)
O2P—C2P—C3P—O3P64.1 (3)C1F—O5F—C5F—C6F169.9 (3)
C1P—C2P—C3P—O3P172.0 (2)C1F—O5F—C5F—C4F64.3 (3)
O2P—C2P—C3P—C4P174.1 (3)O6F—C6F—C5F—O5F69.2 (3)
C1P—C2P—C3P—C4P50.2 (3)O6F—C6F—C5F—C4F51.5 (4)
O4P—C4P—C3P—O3P64.6 (3)O4F—C4F—C5F—O5F178.5 (3)
C5P—C4P—C3P—O3P175.2 (3)C3F—C4F—C5F—O5F61.2 (4)
O4P—C4P—C3P—C2P174.9 (2)O4F—C4F—C5F—C6F59.2 (4)
C5P—C4P—C3P—C2P54.7 (3)C3F—C4F—C5F—C6F176.6 (3)
C1E—O4D—C4D—C3D120.8 (3)C1N—O5N—C5N—C6N178.9 (3)
C1E—O4D—C4D—C5D119.8 (3)C1N—O5N—C5N—C4N60.6 (3)
Li1—O3A—C3A—C2A56.9 (3)O4N—C4N—C5N—O5N174.2 (2)
Li1—O3A—C3A—C4A65.8 (3)C3N—C4N—C5N—O5N54.5 (4)
O5H—C1H—C2H—O2H176.7 (2)O4N—C4N—C5N—C6N69.3 (4)
O4G—C1H—C2H—O2H60.8 (3)C3N—C4N—C5N—C6N171.0 (4)
O5H—C1H—C2H—C3H58.5 (3)C1A—O5A—C5A—C4A64.4 (4)
O4G—C1H—C2H—C3H64.0 (3)C1A—O5A—C5A—C6A1164.7 (6)
C1P—O5P—C5P—C6P175.3 (3)C1A—O5A—C5A—C6A2176.6 (6)
C1P—O5P—C5P—C4P63.1 (4)O4A—C4A—C5A—O5A177.0 (2)
O4P—C4P—C5P—O5P178.7 (2)C3A—C4A—C5A—O5A59.2 (4)
C3P—C4P—C5P—O5P59.6 (3)O4A—C4A—C5A—C6A155.2 (6)
O4P—C4P—C5P—C6P63.3 (4)C3A—C4A—C5A—C6A1173.1 (6)
C3P—C4P—C5P—C6P177.6 (3)O4A—C4A—C5A—C6A275.4 (7)
C1L—O4M—C4M—C3M127.9 (3)C3A—C4A—C5A—C6A2166.8 (7)
C1L—O4M—C4M—C5M111.2 (3)O5P—C5P—C6P—O6P61.7 (4)
O3M—C3M—C4M—O4M60.9 (3)C4P—C5P—C6P—O6P56.7 (4)
C2M—C3M—C4M—O4M179.4 (2)C4D—O4D—C1E—O5E108.4 (3)
O3M—C3M—C4M—C5M177.2 (3)C4D—O4D—C1E—C2E128.6 (3)
C2M—C3M—C4M—C5M57.5 (3)C5E—O5E—C1E—O4D61.3 (4)
C1H—O4G—C4G—C3G123.3 (3)C5E—O5E—C1E—C2E60.6 (5)
C1H—O4G—C4G—C5G117.8 (3)O4F—C4F—C3F—O3F63.2 (4)
O3G—C3G—C4G—O4G61.2 (3)C5F—C4F—C3F—O3F176.8 (3)
C2G—C3G—C4G—O4G173.6 (2)O4F—C4F—C3F—C2F175.6 (3)
O3G—C3G—C4G—C5G179.5 (2)C5F—C4F—C3F—C2F55.6 (4)
C2G—C3G—C4G—C5G55.3 (3)C1F—O4E—C4E—C3E104.8 (4)
O3O—C3O—C2O—O2O63.5 (3)C1F—O4E—C4E—C5E134.9 (3)
C4O—C3O—C2O—O2O175.3 (2)Li2ii—O3E—C3E—C4E63.3 (5)
O3O—C3O—C2O—C1O173.5 (2)Li2ii—O3E—C3E—C2E59.6 (5)
C4O—C3O—C2O—C1O52.3 (3)O4E—C4E—C3E—O3E67.6 (4)
C5C—O5C—C1C—O4B58.4 (3)C5E—C4E—C3E—O3E174.5 (4)
C5C—O5C—C1C—C2C60.9 (3)O4E—C4E—C3E—C2E171.4 (3)
C4B—O4B—C1C—O5C127.3 (2)C5E—C4E—C3E—C2E53.5 (5)
C4B—O4B—C1C—C2C112.3 (3)O3E—C3E—C2E—O2E68.0 (4)
O2C—C2C—C1C—O5C178.1 (2)C4E—C3E—C2E—O2E169.6 (3)
C3C—C2C—C1C—O5C57.0 (3)O3E—C3E—C2E—C1E172.0 (3)
O2C—C2C—C1C—O4B62.1 (3)C4E—C3E—C2E—C1E49.5 (5)
C3C—C2C—C1C—O4B62.9 (3)O4D—C1E—C2E—O2E53.3 (4)
O4D—C4D—C3D—O3D62.8 (3)O5E—C1E—C2E—O2E175.7 (3)
C5D—C4D—C3D—O3D177.3 (2)O4D—C1E—C2E—C3E69.9 (4)
O4D—C4D—C3D—C2D178.0 (2)O5E—C1E—C2E—C3E52.4 (5)
C5D—C4D—C3D—C2D58.2 (3)O5H—C5H—C6H—O6H282.3 (5)
O2D—C2D—C3D—O3D60.3 (3)C4H—C5H—C6H—O6H238.0 (6)
C1D—C2D—C3D—O3D173.9 (2)O5H—C5H—C6H—O6H152.6 (6)
O2D—C2D—C3D—C4D179.5 (2)C4H—C5H—C6H—O6H167.7 (6)
C1D—C2D—C3D—C4D53.7 (3)C1E—O5E—C5E—C6E2174.0 (7)
O4I—C4I—C3I—O3I64.2 (3)C1E—O5E—C5E—C4E61.9 (5)
C5I—C4I—C3I—O3I176.4 (3)C1E—O5E—C5E—C6E1163.6 (7)
O4I—C4I—C3I—C2I175.6 (2)O4E—C4E—C5E—O5E174.7 (3)
C5I—C4I—C3I—C2I56.2 (3)C3E—C4E—C5E—O5E57.3 (4)
O3M—C3M—C2M—O2M61.4 (3)O4E—C4E—C5E—C6E276.5 (7)
C4M—C3M—C2M—O2M179.1 (2)C3E—C4E—C5E—C6E2166.1 (7)
O3M—C3M—C2M—C1M173.0 (2)O4E—C4E—C5E—C6E154.8 (8)
C4M—C3M—C2M—C1M55.3 (3)C3E—C4E—C5E—C6E1172.2 (8)
C4O—O4O—C1N—O5N107.5 (3)O3F—C3F—C2F—O2F66.4 (4)
C4O—O4O—C1N—C2N131.6 (3)C4F—C3F—C2F—O2F172.2 (3)
C5N—O5N—C1N—O4O57.0 (3)O3F—C3F—C2F—C1F171.0 (3)
C5N—O5N—C1N—C2N62.9 (3)C4F—C3F—C2F—C1F49.6 (4)
C1M—O5M—C5M—C6M174.1 (3)O4E—C1F—C2F—O2F53.7 (4)
C1M—O5M—C5M—C4M55.2 (4)O5F—C1F—C2F—O2F175.2 (3)
O4M—C4M—C5M—O5M177.8 (2)O4E—C1F—C2F—C3F70.6 (4)
C3M—C4M—C5M—O5M57.1 (3)O5F—C1F—C2F—C3F50.9 (4)
O4M—C4M—C5M—C6M68.8 (3)O5D—C5D—C6D—O6D62.1 (4)
C3M—C4M—C5M—C6M170.5 (3)C4D—C5D—C6D—O6D56.6 (4)
O5I—C5I—C6I—O6I57.5 (3)C1J—O5J—C5J—C6J161.6 (5)
C4I—C5I—C6I—O6I63.4 (3)C1J—O5J—C5J—C4J60.6 (6)
O3B—C3B—C2B—O2B64.2 (3)O4J—C4J—C5J—O5J178.7 (4)
C4B—C3B—C2B—O2B172.7 (2)C3J—C4J—C5J—O5J59.9 (6)
O3B—C3B—C2B—C1B172.1 (2)O4J—C4J—C5J—C6J44.6 (7)
C4B—C3B—C2B—C1B49.1 (3)C3J—C4J—C5J—C6J163.3 (6)
O4A—C1B—C2B—O2B57.8 (3)O5N—C5N—C6N—O6N56.1 (6)
O5B—C1B—C2B—O2B179.2 (2)C4N—C5N—C6N—O6N174.9 (5)
O4A—C1B—C2B—C3B67.0 (3)O5A—C5A—C6A2—O6A256.7 (11)
O5B—C1B—C2B—C3B54.3 (3)C4A—C5A—C6A2—O6A255.8 (12)
C5O—O5O—C1O—O4P65.8 (3)O5A—C5A—C6A1—O6A161.3 (10)
C5O—O5O—C1O—C2O57.1 (3)C4A—C5A—C6A1—O6A1173.0 (7)
C4P—O4P—C1O—O5O108.7 (3)O5J—C5J—C6J—O6J265.2 (7)
C4P—O4P—C1O—C2O127.3 (2)C4J—C5J—C6J—O6J268.1 (7)
O2O—C2O—C1O—O5O178.2 (2)O5J—C5J—C6J—O6J110.6 (9)
C3O—C2O—C1O—O5O53.4 (3)C4J—C5J—C6J—O6J1122.6 (8)
O2O—C2O—C1O—O4P54.1 (3)O5E—C5E—C6E1—O6E165.4 (14)
C3O—C2O—C1O—O4P70.8 (3)C4E—C5E—C6E1—O6E163.0 (14)
O4N—C4N—C3N—O3N58.9 (3)O5E—C5E—C6E2—O6E275.7 (10)
C5N—C4N—C3N—O3N178.9 (3)C4E—C5E—C6E2—O6E2171.4 (8)
O4N—C4N—C3N—C2N175.1 (2)O5K—C5K—C6K1—O6K170.5 (16)
C5N—C4N—C3N—C2N52.9 (4)C4K—C5K—C6K1—O6K1166.1 (14)
C1I—O4J—C4J—C3J127.9 (3)O5K—C5K—C6K2—O6K263.8 (19)
C1I—O4J—C4J—C5J112.4 (4)C4K—C5K—C6K2—O6K2177.9 (15)
O4J—C4J—C3J—O3J58.8 (3)
Symmetry codes: (i) x, y+1, z+1; (ii) x, y1, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2K—H171···O3Biii0.821.892.688 (3)165
O2P—H154···O4I0.822.352.757 (3)112
O2P—H154···O3I0.822.072.799 (4)148
O3B—H79···O2C0.822.202.698 (3)119
O3C—H83···O3Pii0.821.992.774 (3)161
O3L—H170···O2K0.822.042.788 (3)152
O3H—H70···O2A0.822.072.533 (3)116
O3O—H157···O4O0.822.462.847 (3)110
O3O—H157···O2N0.822.112.915 (3)168
O2O—H158···O3Bi0.821.642.450 (3)167
O3G—H67···O2Piv0.822.002.714 (3)146
O3D—H88···O2E0.822.152.702 (4)125
O2D—H87···O4C0.822.362.781 (3)113
O2D—H87···O3C0.822.052.819 (3)156
O3M—H165···O3Gi0.822.042.820 (3)160
O6G—H65···O6Mv0.821.872.636 (4)154
O3P—H153···O4P0.822.472.868 (3)111
O3P—H153···O2O0.821.822.611 (3)163
O2B—H80···O3Oii0.821.982.772 (3)161
O2L—H169···O4M0.822.352.774 (3)113
O2L—H169···O3M0.822.152.888 (4)149
O2C—H84···O3Wvi0.822.423.116 (4)144
O1W—H18B···O2Gvii0.861.932.781 (4)169
O2H—H71···O3H0.822.382.813 (3)113
O2H—H71···O2Mii0.822.613.072 (3)118
O6I—H148···O6Cviii0.821.952.735 (4)161
O2I—H149···O4J0.822.432.818 (3)110
O2I—H149···O3J0.821.922.689 (4)156
O3J—H176···O2Ei0.821.782.570 (4)161
O2A—H73···O3J0.821.642.448 (3)167
O2N—H162···O2Ai0.821.962.768 (3)170
O6L—H168···O7Wix0.821.982.771 (4)161
O6C—H82···O5C0.822.432.818 (3)110
O6C—H82···O17Wvi0.822.182.838 (6)137
O3I—H150···O3Di0.822.032.817 (3)160
O6F—H61···O5Biv0.821.932.674 (3)151
O2G—H66···O3F0.822.172.883 (5)146
O11W—H18C···O2Ciii0.871.962.753 (4)151
O11W—H18D···O16W0.862.352.793 (9)112
O2W—H17A···O8W0.872.032.723 (4)135
O2W—H17B···O10W0.872.533.306 (9)149
O2J—H174···O3H0.86 (1)1.85 (1)2.677 (3)160 (2)
O2M—H166···O3N0.822.102.852 (4)153
O6B—H78···O9Wx0.821.932.732 (4)164
O3E—H59···O2F0.822.042.705 (4)137
O2E—H57···O3Jii0.821.772.570 (4)163
O6D—H86···O5D0.822.382.789 (4)112
O6D—H86···O5Wv0.822.152.767 (5)132
O6P—H152···O6Bviii0.821.892.710 (4)179
C1L—H109···O6Iiii0.982.603.554 (4)165
C1H—H29···O3Ciii0.982.523.432 (4)156
C4K—H101···O3W0.982.613.409 (4)138
C3L—H107···O3Fi0.982.643.515 (4)149
C1D—H1···O6Gvi0.982.533.474 (4)161
C3K—H100···O2Fi0.982.593.419 (5)142
C1P—H133···O3Mvi0.982.553.450 (4)152
C3A—H24···O2Nii0.982.633.295 (4)125
C4G—H39···O2Diii0.982.603.423 (4)141
C1N—H119···O6Wi0.982.473.420 (4)162
C6I—H14B···O5P0.972.523.349 (4)144
C2J—H93···O3H0.982.623.144 (4)114
C2I—H143···O2Lvi0.982.293.239 (4)162
C1J—H94···O18W0.982.533.507 (6)172
C6C—H81B···O5D0.972.613.336 (4)132
C6O—H15B···O5N0.972.623.437 (4)142
C6M—H16D···O5L0.972.533.320 (4)139
C2G—H37···O2Diii0.982.413.300 (4)151
O6H1—H69A···O17W0.822.493.229 (14)150
O6H2—H69B···O6Nv0.822.322.969 (9)137
O6N—H160···O14Wi0.821.972.714 (10)151
C2F—H46···O2Kii0.982.623.493 (4)148
C6N—H15E···O5M0.972.563.389 (6)143
C6N—H15F···O12Wi0.972.593.544 (15)169
C6A2a—H74Aa···O6Nv0.972.653.439 (16)139
O6A2—H76B···O14Wxi1.192.113.276 (14)166
O6A1—H76A···O6Nv0.821.942.755 (7)170
C6J—H95D···O5I0.972.533.424 (7)154
C6K1a—H6Aa···O5J0.972.473.36 (2)153
O6J1b—H96Ab···O5J0.822.292.706 (11)112
C6K2b—H6AAb···O5J0.972.613.47 (3)147
Symmetry codes: (i) x, y+1, z+1; (ii) x, y1, z1; (iii) x, y+1, z; (iv) x, y, z1; (v) x1, y1, z1; (vi) x, y1, z; (vii) x, y, z+1; (viii) x+1, y+1, z+1; (ix) x+1, y+1, z; (x) x1, y1, z; (xi) x1, y, z.
 

Acknowledgements

The authors thank Jakub Wojciechowski from Rigaku Europe SE for his help and training in modelling disorder using OLEX2 software.

Funding information

Funding for this research was provided by: European Regional Development Fund (grant No. 1.1.1.1/16/A/288).

References

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