research communications
γ-cyclodextrin
of a two-dimensional metal–organic framework assembled from lithium(I) andaLatvian Institute of Organic Synthesis, 21 Aizkraukles street, Riga, LV-1006, Latvia
*Correspondence e-mail: kir101@osi.lv
The 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 (01). 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). 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.
of the polymeric title compound,CCDC reference: 1983285
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). Many cyclodextrin MOFs with various alkali metal ions have been obtained so far (Patel et al., 2017; Bagabas et al., 2013). 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 (Bagabas et al., 2013; Patel et al., 2017). 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; Sharma et al., 2019). 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). 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.
1.1. Structural commentary
The structure comprises of two deprotonated γ-cyclodextrin (γ-CD) molecules, two lithium cations and eighteen water molecules in the (Fig. 1). 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.
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 [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 [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). 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.
2. Supramolecular features
In the γ-CD molecules are linked by the lithium cations into infinite ribbons (Fig. 2) running parallel to [011] and consolidated by O—H⋯O hydrogen bonds into sheets extending parallel to (01). Therefore the can be described as that of a two-dimensional MOF. It should be noted that in the 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), 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.
the deprotonatedA remarkable feature of the crystal packing is the formation of channels along the a axis (Fig. 3). 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).
3. Database survey
A search in the Cambridge Structural Database (CSD, Version 5.40, update November 2018; Groom et al., 2016) 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) and FEJFIJ (Kamitori et al., 1987). 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) and copper in YAPKOP (Fuchs et al., 1993). 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). 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 . 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.
details are summarized in Table 2
|
Several disordered atomic fragments and solvent molecules, as well as a large number of water molecules are present in the 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.
To make the 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, withElectron density associated with additional disordered solvent molecules inside the cavities was removed by means of the SQUEEZE procedure of PLATON program (Spek, 2015). 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 do not take into account these solvent molecules.
Supporting information
CCDC reference: 1983285
https://doi.org/10.1107/S2056989020001942/wm5534sup1.cif
contains datablock I. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2056989020001942/wm5534Isup2.hkl
Supporting information file. DOI: https://doi.org/10.1107/S2056989020001942/wm5534Isup3.cdx
Data collection: CrysAlis PRO (Rigaku OD, 2018); cell
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).[Li2(C48H79O40)2(H2O)3]·15H2O | Z = 1 |
Mr = 2930.26 | F(000) = 1545 |
Triclinic, P1 | Dx = 1.237 Mg m−3 |
a = 15.00386 (18) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 17.0413 (2) Å | Cell parameters from 50853 reflections |
c = 17.64915 (15) Å | θ = 3.7–76.2° |
α = 117.0411 (10)° | µ = 0.99 mm−1 |
β = 96.8906 (9)° | T = 160 K |
γ = 96.8281 (10)° | Block, colourless |
V = 3912.77 (8) Å3 | 0.20 × 0.12 × 0.06 mm |
XtaLAB Synergy, Dualflex, HyPix diffractometer | 22828 reflections with I > 2σ(I) |
Radiation source: micro-focus sealed X-ray tube | Rint = 0.040 |
ω scans | θmax = 76.6°, θmin = 3.0° |
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2018) | h = −18→18 |
Tmin = 0.882, Tmax = 1.000 | k = −21→21 |
73131 measured reflections | l = −17→22 |
24072 independent reflections |
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H 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 = 1.04 | Δρmax = 0.52 e Å−3 |
24072 reflections | Δρmin = −0.44 e Å−3 |
1881 parameters | Absolute structure: Flack x determined using 7110 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) |
1760 restraints | Absolute structure parameter: 0.07 (6) |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Li1 | 0.4576 (4) | 0.3327 (4) | 0.5304 (4) | 0.0269 (10) | |
Li2 | 0.4710 (5) | 0.6996 (5) | 0.4054 (5) | 0.0458 (15) | |
O4G | 0.33893 (14) | 0.36201 (14) | −0.02301 (14) | 0.0227 (4) | |
O4B | 0.25943 (14) | −0.16976 (13) | 0.18179 (14) | 0.0231 (4) | |
O4I | 0.69022 (14) | 0.63042 (14) | 0.86918 (15) | 0.0250 (4) | |
O5L | 0.88522 (13) | 1.24020 (14) | 0.70450 (15) | 0.0257 (4) | |
O4M | 0.77825 (14) | 1.26949 (14) | 0.79513 (14) | 0.0233 (4) | |
O5D | 0.13849 (14) | −0.42259 (16) | −0.22411 (15) | 0.0273 (4) | |
O4C | 0.24639 (14) | −0.35567 (14) | −0.09445 (14) | 0.0241 (4) | |
O4L | 0.74348 (15) | 1.02740 (13) | 0.53319 (14) | 0.0248 (4) | |
O2K | 0.57505 (14) | 0.97489 (14) | 0.42374 (15) | 0.0265 (4) | |
H171 | 0.528720 | 0.950440 | 0.385696 | 0.040* | |
O5B | 0.22827 (13) | 0.03758 (13) | 0.36190 (14) | 0.0235 (4) | |
O4P | 0.69882 (13) | 0.88077 (13) | 1.11826 (14) | 0.0228 (4) | |
O2P | 0.54964 (15) | 0.57295 (15) | 0.93057 (16) | 0.0295 (5) | |
H154 | 0.546770 | 0.573920 | 0.884320 | 0.044* | |
O3B | 0.44096 (13) | −0.09424 (14) | 0.28231 (15) | 0.0239 (4) | |
H79 | 0.423187 | −0.131089 | 0.297725 | 0.036* | |
O3C | 0.38207 (13) | −0.37652 (14) | 0.01378 (15) | 0.0251 (4) | |
H83 | 0.434846 | −0.350973 | 0.039096 | 0.038* | |
O5C | 0.14806 (13) | −0.29665 (15) | 0.10169 (14) | 0.0267 (4) | |
O4H | 0.31547 (15) | 0.33194 (14) | 0.21361 (15) | 0.0268 (4) | |
O4F | 0.34970 (16) | 0.16664 (16) | −0.28587 (15) | 0.0303 (5) | |
O4A | 0.30249 (14) | 0.12114 (14) | 0.30616 (15) | 0.0245 (4) | |
O3L | 0.63979 (14) | 1.15876 (14) | 0.52991 (15) | 0.0266 (4) | |
H170 | 0.606220 | 1.109199 | 0.508305 | 0.040* | |
O5O | 0.78269 (14) | 0.99495 (14) | 1.25126 (15) | 0.0250 (4) | |
O5K | 0.80409 (14) | 0.92478 (14) | 0.42205 (17) | 0.0296 (5) | |
O4J | 0.69125 (16) | 0.57746 (15) | 0.59780 (16) | 0.0301 (5) | |
O3A | 0.45578 (14) | 0.26648 (14) | 0.40452 (15) | 0.0256 (4) | |
O3H | 0.48013 (13) | 0.43926 (15) | 0.22488 (14) | 0.0246 (4) | |
H70 | 0.493145 | 0.396666 | 0.230719 | 0.037* | |
O3O | 0.54312 (14) | 1.08832 (15) | 1.22884 (17) | 0.0290 (5) | |
H157 | 0.555526 | 1.141159 | 1.240219 | 0.044* | |
O2O | 0.53771 (14) | 0.90287 (14) | 1.17899 (16) | 0.0286 (5) | |
H158 | 0.500860 | 0.907893 | 1.210907 | 0.043* | |
O3G | 0.49582 (14) | 0.41048 (15) | −0.07879 (15) | 0.0277 (4) | |
H67 | 0.488399 | 0.457056 | −0.079508 | 0.042* | |
O4K | 0.69440 (17) | 0.73763 (15) | 0.45141 (15) | 0.0305 (5) | |
O5H | 0.23991 (15) | 0.42572 (18) | 0.07078 (16) | 0.0324 (5) | |
O3D | 0.38241 (15) | −0.45261 (15) | −0.31235 (15) | 0.0270 (4) | |
H88 | 0.362129 | −0.467210 | −0.363160 | 0.040* | |
O2D | 0.35733 (16) | −0.47881 (15) | −0.16802 (15) | 0.0294 (5) | |
H87 | 0.366213 | −0.436692 | −0.118678 | 0.044* | |
O5P | 0.79307 (14) | 0.67996 (15) | 0.99836 (16) | 0.0307 (5) | |
O4O | 0.70942 (14) | 1.17643 (14) | 1.21559 (14) | 0.0247 (4) | |
O3M | 0.66831 (16) | 1.39076 (17) | 0.87463 (16) | 0.0325 (5) | |
H165 | 0.625494 | 1.409037 | 0.897862 | 0.049* | |
O6G | 0.14077 (16) | 0.37150 (17) | −0.15454 (17) | 0.0332 (5) | |
H65 | 0.102961 | 0.391534 | −0.124551 | 0.050* | |
O5I | 0.78573 (15) | 0.52567 (15) | 0.67182 (15) | 0.0283 (4) | |
O3P | 0.55256 (14) | 0.73672 (14) | 1.08289 (16) | 0.0280 (5) | |
H153 | 0.558371 | 0.789660 | 1.118925 | 0.042* | |
O2B | 0.47351 (13) | 0.10068 (14) | 0.37156 (16) | 0.0250 (4) | |
H80 | 0.4858 (8) | 0.0854 (10) | 0.323 (3) | 0.037* | |
O4N | 0.76379 (15) | 1.32522 (15) | 1.07547 (15) | 0.0270 (4) | |
O4D | 0.27014 (15) | −0.34672 (15) | −0.34911 (15) | 0.0276 (4) | |
O2L | 0.67061 (16) | 1.31983 (15) | 0.69207 (16) | 0.0308 (5) | |
H169 | 0.662053 | 1.319167 | 0.736814 | 0.046* | |
O5N | 0.81545 (16) | 1.31182 (16) | 1.27765 (16) | 0.0320 (5) | |
O5A | 0.22133 (15) | 0.31348 (16) | 0.30186 (18) | 0.0318 (5) | |
O2C | 0.38417 (15) | −0.27426 (15) | 0.20083 (15) | 0.0279 (4) | |
H84 | 0.419054 | −0.309855 | 0.189874 | 0.042* | |
O1W | 0.48557 (15) | 0.24468 (16) | 0.56322 (16) | 0.0303 (5) | |
H18A | 0.445451 | 0.195735 | 0.534311 | 0.045* | |
H18B | 0.480260 | 0.261930 | 0.616067 | 0.045* | |
O5M | 0.88729 (15) | 1.36866 (19) | 1.02618 (16) | 0.0336 (5) | |
O2H | 0.48761 (15) | 0.49678 (16) | 0.09911 (16) | 0.0315 (5) | |
H71 | 0.529032 | 0.486102 | 0.125594 | 0.047* | |
O5G | 0.25089 (15) | 0.26615 (15) | −0.25711 (15) | 0.0276 (4) | |
O6I | 0.88926 (16) | 0.52360 (17) | 0.80971 (17) | 0.0339 (5) | |
H148 | 0.924438 | 0.534406 | 0.854085 | 0.051* | |
O4E | 0.32910 (18) | −0.13183 (17) | −0.42103 (18) | 0.0362 (5) | |
O2I | 0.54292 (17) | 0.44324 (17) | 0.57023 (17) | 0.0365 (6) | |
H149 | 0.540797 | 0.483110 | 0.556604 | 0.055* | |
O3J | 0.53090 (15) | 0.53372 (16) | 0.47931 (16) | 0.0310 (5) | |
H176 | 0.493507 | 0.562976 | 0.503116 | 0.046* | |
O5F | 0.2875 (2) | −0.04718 (16) | −0.48551 (17) | 0.0374 (5) | |
O2A | 0.46924 (15) | 0.39526 (15) | 0.34311 (16) | 0.0292 (5) | |
H73 | 0.496848 | 0.438267 | 0.389003 | 0.044* | |
O2N | 0.56607 (17) | 1.26861 (17) | 1.24669 (19) | 0.0364 (6) | |
H162 | 0.535860 | 1.306944 | 1.270032 | 0.055* | |
O6L | 0.98554 (17) | 1.14392 (19) | 0.58507 (19) | 0.0422 (6) | |
H168 | 1.000376 | 1.198653 | 0.614766 | 0.063* | |
O6C | 0.03504 (18) | −0.42468 (19) | −0.05763 (19) | 0.0417 (6) | |
H82 | 0.062580 | −0.435328 | −0.021402 | 0.063* | |
O3K | 0.54173 (15) | 0.78671 (16) | 0.37916 (18) | 0.0340 (5) | |
O3I | 0.53883 (15) | 0.5026 (2) | 0.75155 (17) | 0.0378 (6) | |
H150 | 0.489736 | 0.502015 | 0.725088 | 0.057* | |
O6F | 0.19948 (19) | 0.10289 (17) | −0.47574 (17) | 0.0372 (5) | |
H61 | 0.198261 | 0.066781 | −0.526437 | 0.056* | |
O2G | 0.49327 (18) | 0.3003 (2) | −0.26120 (18) | 0.0458 (7) | |
H66 | 0.507964 | 0.260180 | −0.251868 | 0.069* | |
O11W | 0.3588 (2) | 0.6672 (2) | 0.3201 (2) | 0.0454 (6) | |
H18C | 0.360749 | 0.701641 | 0.296106 | 0.068* | |
H18D | 0.312791 | 0.678308 | 0.345859 | 0.068* | |
O2W | 0.34872 (17) | 0.36492 (18) | 0.5676 (2) | 0.0428 (6) | |
H17A | 0.316253 | 0.322075 | 0.572224 | 0.064* | |
H17B | 0.313053 | 0.370150 | 0.528180 | 0.064* | |
O2J | 0.53701 (18) | 0.60521 (18) | 0.35856 (18) | 0.0383 (6) | |
H174 | 0.507 (2) | 0.5568 (16) | 0.314 (2) | 0.057* | |
O6O | 0.88795 (19) | 1.15883 (18) | 1.37228 (19) | 0.0443 (6) | |
H156 | 0.837298 | 1.146368 | 1.381538 | 0.066* | |
O6M | 1.00303 (18) | 1.3825 (2) | 0.9272 (2) | 0.0441 (6) | |
H164 | 0.983089 | 1.392302 | 0.887631 | 0.066* | |
O3N | 0.59929 (18) | 1.3443 (2) | 1.1292 (2) | 0.0422 (6) | |
H161 | 0.613786 | 1.399001 | 1.159313 | 0.063* | |
O2M | 0.67426 (19) | 1.45197 (18) | 1.05828 (18) | 0.0375 (5) | |
H166 | 0.646448 | 1.409028 | 1.060761 | 0.056* | |
O6B | 0.03985 (17) | −0.04866 (19) | 0.27087 (19) | 0.0429 (6) | |
H78 | 0.026222 | −0.020508 | 0.318321 | 0.064* | |
O3F | 0.52019 (18) | 0.1204 (2) | −0.3083 (2) | 0.0479 (7) | |
H63 | 0.549781 | 0.116408 | −0.268435 | 0.072* | |
O5J | 0.7782 (2) | 0.6269 (3) | 0.4357 (3) | 0.0651 (11) | |
O3E | 0.4539 (2) | −0.2536 (2) | −0.4736 (2) | 0.0460 (7) | |
H59 | 0.490001 | −0.207565 | −0.438177 | 0.069* | |
O5E | 0.1882 (2) | −0.3440 (2) | −0.4677 (2) | 0.0504 (7) | |
O2E | 0.4107 (2) | −0.3985 (2) | −0.4311 (2) | 0.0553 (9) | |
H57 | 0.439976 | −0.426339 | −0.467581 | 0.083* | |
O6D | 0.0396 (2) | −0.4458 (3) | −0.3795 (2) | 0.0588 (9) | |
H86 | 0.047627 | −0.484547 | −0.365459 | 0.088* | |
O2F | 0.5116 (2) | −0.0741 (2) | −0.4046 (2) | 0.0522 (8) | |
H62 | 0.561956 | −0.040660 | −0.382332 | 0.078* | |
O6P | 0.9038 (2) | 0.8142 (2) | 1.1544 (3) | 0.0682 (11) | |
H152 | 0.944959 | 0.855410 | 1.190119 | 0.102* | |
C3O | 0.61962 (19) | 1.04633 (19) | 1.2026 (2) | 0.0228 (6) | |
H128 | 0.613993 | 1.021832 | 1.139690 | 0.027* | |
C2L | 0.7403 (2) | 1.27180 (19) | 0.6609 (2) | 0.0230 (6) | |
H108 | 0.766822 | 1.294111 | 0.624655 | 0.028* | |
C1K | 0.73704 (19) | 0.97918 (19) | 0.4432 (2) | 0.0226 (5) | |
H98 | 0.745669 | 1.021595 | 0.420243 | 0.027* | |
C4B | 0.27773 (19) | −0.09871 (19) | 0.2692 (2) | 0.0229 (6) | |
H18 | 0.278765 | −0.123363 | 0.309755 | 0.027* | |
C1L | 0.81674 (19) | 1.28998 (19) | 0.7354 (2) | 0.0238 (6) | |
H109 | 0.844539 | 1.354072 | 0.764838 | 0.029* | |
C1B | 0.31065 (19) | 0.09432 (19) | 0.3709 (2) | 0.0221 (5) | |
H15 | 0.323037 | 0.147801 | 0.428007 | 0.027* | |
C5I | 0.7821 (2) | 0.5915 (2) | 0.7576 (2) | 0.0259 (6) | |
H140 | 0.775300 | 0.647941 | 0.757464 | 0.031* | |
C1H | 0.3231 (2) | 0.4412 (2) | 0.0453 (2) | 0.0251 (6) | |
H29 | 0.320691 | 0.486495 | 0.025852 | 0.030* | |
C2K | 0.64193 (19) | 0.91997 (19) | 0.4022 (2) | 0.0214 (5) | |
H99 | 0.636475 | 0.890830 | 0.339037 | 0.026* | |
C3M | 0.7196 (2) | 1.3567 (2) | 0.9220 (2) | 0.0244 (6) | |
H114 | 0.683208 | 1.301990 | 0.916478 | 0.029* | |
C4K | 0.7061 (2) | 0.7958 (2) | 0.4132 (2) | 0.0239 (6) | |
H101 | 0.702809 | 0.759715 | 0.350709 | 0.029* | |
C4L | 0.78089 (19) | 1.12283 (18) | 0.5763 (2) | 0.0218 (5) | |
H106 | 0.807754 | 1.139232 | 0.536315 | 0.026* | |
C4C | 0.23020 (19) | −0.3551 (2) | −0.0157 (2) | 0.0227 (5) | |
H11 | 0.207640 | −0.416867 | −0.027815 | 0.027* | |
C1I | 0.7067 (2) | 0.5024 (2) | 0.6088 (2) | 0.0271 (6) | |
H144 | 0.715164 | 0.454802 | 0.553536 | 0.033* | |
C5L | 0.85443 (19) | 1.1452 (2) | 0.6548 (2) | 0.0256 (6) | |
H105 | 0.828687 | 1.122352 | 0.691108 | 0.031* | |
C3L | 0.70319 (19) | 1.1718 (2) | 0.6043 (2) | 0.0226 (5) | |
H107 | 0.671099 | 1.148489 | 0.637340 | 0.027* | |
C1D | 0.2073 (2) | −0.4362 (2) | −0.1723 (2) | 0.0238 (6) | |
H1 | 0.180193 | −0.481154 | −0.157237 | 0.029* | |
C5B | 0.20300 (19) | −0.04334 (19) | 0.2795 (2) | 0.0237 (6) | |
H19 | 0.195701 | −0.027549 | 0.232522 | 0.028* | |
C4O | 0.7089 (2) | 1.1130 (2) | 1.2481 (2) | 0.0234 (6) | |
H129 | 0.711035 | 1.143921 | 1.310759 | 0.028* | |
C3B | 0.37231 (18) | −0.04419 (19) | 0.2819 (2) | 0.0214 (5) | |
H17 | 0.372839 | −0.031788 | 0.232907 | 0.026* | |
C3K | 0.6275 (2) | 0.8467 (2) | 0.4285 (2) | 0.0252 (6) | |
H100 | 0.625046 | 0.874316 | 0.490341 | 0.030* | |
C4I | 0.70031 (19) | 0.55971 (19) | 0.7878 (2) | 0.0229 (6) | |
H141 | 0.709375 | 0.506752 | 0.794026 | 0.028* | |
C4H | 0.3141 (2) | 0.3953 (2) | 0.1809 (2) | 0.0257 (6) | |
H32 | 0.306738 | 0.452989 | 0.226943 | 0.031* | |
C5O | 0.7905 (2) | 1.0670 (2) | 1.2293 (2) | 0.0265 (6) | |
H130 | 0.791898 | 1.042324 | 1.167403 | 0.032* | |
C4P | 0.71111 (19) | 0.78935 (19) | 1.0858 (2) | 0.0238 (6) | |
H136 | 0.729405 | 0.778077 | 1.134567 | 0.029* | |
C5C | 0.1591 (2) | −0.2983 (2) | 0.0206 (2) | 0.0267 (6) | |
H12 | 0.180653 | −0.236935 | 0.031289 | 0.032* | |
C2D | 0.2840 (2) | −0.47043 (19) | −0.2210 (2) | 0.0241 (6) | |
H2 | 0.257984 | −0.530641 | −0.269203 | 0.029* | |
C1P | 0.7129 (2) | 0.6185 (2) | 0.9428 (2) | 0.0251 (6) | |
H133 | 0.723353 | 0.557237 | 0.923696 | 0.030* | |
C2P | 0.6321 (2) | 0.63080 (19) | 0.9890 (2) | 0.0249 (6) | |
H134 | 0.644516 | 0.613941 | 1.034821 | 0.030* | |
C4N | 0.7591 (2) | 1.3419 (2) | 1.1609 (2) | 0.0260 (6) | |
H122 | 0.771367 | 1.406958 | 1.199240 | 0.031* | |
C3C | 0.32148 (19) | −0.31751 (19) | 0.0496 (2) | 0.0225 (6) | |
H10 | 0.346943 | −0.257413 | 0.058965 | 0.027* | |
C2C | 0.3040 (2) | −0.31241 (19) | 0.1342 (2) | 0.0231 (5) | |
H9 | 0.282243 | −0.373720 | 0.123680 | 0.028* | |
C3P | 0.62033 (19) | 0.72757 (19) | 1.03117 (19) | 0.0228 (6) | |
H135 | 0.599670 | 0.743103 | 0.985788 | 0.027* | |
C4D | 0.2370 (2) | −0.4045 (2) | −0.3154 (2) | 0.0250 (6) | |
H4 | 0.208491 | −0.464088 | −0.363409 | 0.030* | |
C3A | 0.38758 (19) | 0.2627 (2) | 0.3374 (2) | 0.0233 (6) | |
H24 | 0.405646 | 0.230425 | 0.281307 | 0.028* | |
C2H | 0.4031 (2) | 0.4758 (2) | 0.1214 (2) | 0.0262 (6) | |
H30 | 0.392291 | 0.531174 | 0.168214 | 0.031* | |
C5P | 0.7847 (2) | 0.7730 (2) | 1.0311 (2) | 0.0304 (7) | |
H137 | 0.766818 | 0.784601 | 0.982437 | 0.037* | |
C3G | 0.4212 (2) | 0.3396 (2) | −0.1359 (2) | 0.0235 (6) | |
H38 | 0.432668 | 0.284703 | −0.134811 | 0.028* | |
C4M | 0.80454 (19) | 1.3362 (2) | 0.8849 (2) | 0.0231 (6) | |
H115 | 0.838944 | 1.391140 | 0.889194 | 0.028* | |
C4G | 0.33059 (19) | 0.3565 (2) | −0.10779 (19) | 0.0219 (5) | |
H39 | 0.318045 | 0.412856 | −0.104863 | 0.026* | |
C6G | 0.1600 (2) | 0.2932 (2) | −0.1509 (2) | 0.0306 (7) | |
H64A | 0.114053 | 0.241332 | −0.192692 | 0.037* | |
H64B | 0.157577 | 0.300101 | −0.093572 | 0.037* | |
C2O | 0.61608 (19) | 0.9703 (2) | 1.2249 (2) | 0.0240 (6) | |
H127 | 0.615319 | 0.995256 | 1.286970 | 0.029* | |
C1C | 0.22856 (19) | −0.2583 (2) | 0.1655 (2) | 0.0235 (6) | |
H8 | 0.216141 | −0.257705 | 0.218959 | 0.028* | |
C3D | 0.3182 (2) | −0.4117 (2) | −0.2602 (2) | 0.0236 (6) | |
H3 | 0.348207 | −0.351760 | −0.213604 | 0.028* | |
C3I | 0.6123 (2) | 0.5374 (2) | 0.7235 (2) | 0.0289 (6) | |
H142 | 0.600399 | 0.591750 | 0.721467 | 0.035* | |
C2M | 0.7496 (2) | 1.4271 (2) | 1.0178 (2) | 0.0293 (6) | |
H113 | 0.783755 | 1.481044 | 1.019952 | 0.035* | |
C1N | 0.7277 (2) | 1.2688 (2) | 1.2749 (2) | 0.0263 (6) | |
H119 | 0.723753 | 1.276642 | 1.332892 | 0.032* | |
C5M | 0.8643 (2) | 1.3037 (3) | 0.9366 (2) | 0.0302 (7) | |
H116 | 0.833673 | 1.245835 | 0.929040 | 0.036* | |
C6I | 0.8726 (2) | 0.6056 (2) | 0.8134 (2) | 0.0308 (7) | |
H14A | 0.921239 | 0.629997 | 0.793962 | 0.037* | |
H14B | 0.873005 | 0.648742 | 0.873000 | 0.037* | |
C2B | 0.39096 (18) | 0.04397 (19) | 0.3638 (2) | 0.0219 (5) | |
H16 | 0.398659 | 0.031312 | 0.412801 | 0.026* | |
C1O | 0.70214 (19) | 0.92891 (19) | 1.2083 (2) | 0.0231 (6) | |
H126 | 0.701780 | 0.886321 | 1.231339 | 0.028* | |
C3N | 0.6614 (2) | 1.3025 (2) | 1.1592 (2) | 0.0288 (6) | |
H121 | 0.648631 | 1.238393 | 1.117193 | 0.035* | |
C4J | 0.6947 (2) | 0.5696 (2) | 0.5146 (2) | 0.0310 (7) | |
H91 | 0.698633 | 0.507985 | 0.474171 | 0.037* | |
C3J | 0.6079 (2) | 0.5921 (2) | 0.4833 (2) | 0.0257 (6) | |
H92 | 0.604779 | 0.653952 | 0.524109 | 0.031* | |
C4A | 0.2950 (2) | 0.2133 (2) | 0.3345 (2) | 0.0255 (6) | |
H25 | 0.280352 | 0.239391 | 0.392631 | 0.031* | |
C2N | 0.6542 (2) | 1.3111 (2) | 1.2472 (2) | 0.0300 (7) | |
H120 | 0.664651 | 1.374977 | 1.289516 | 0.036* | |
C2J | 0.6147 (2) | 0.5861 (2) | 0.3953 (2) | 0.0313 (7) | |
H93 | 0.618809 | 0.524089 | 0.355985 | 0.038* | |
C4F | 0.3592 (2) | 0.0951 (2) | −0.3650 (2) | 0.0311 (7) | |
H44 | 0.374356 | 0.118033 | −0.404705 | 0.037* | |
C2I | 0.6227 (2) | 0.4675 (2) | 0.6342 (2) | 0.0277 (6) | |
H143 | 0.632924 | 0.413489 | 0.637786 | 0.033* | |
C5H | 0.2360 (2) | 0.3621 (3) | 0.1036 (2) | 0.0317 (7) | |
H33 | 0.242856 | 0.303878 | 0.058066 | 0.038* | |
C5G | 0.2535 (2) | 0.2785 (2) | −0.1706 (2) | 0.0256 (6) | |
H40 | 0.264847 | 0.223570 | −0.169296 | 0.031* | |
C6B | 0.1118 (2) | −0.0930 (2) | 0.2793 (3) | 0.0360 (8) | |
H77A | 0.098975 | −0.153822 | 0.231533 | 0.043* | |
H77B | 0.115229 | −0.096473 | 0.332912 | 0.043* | |
C1J | 0.7003 (2) | 0.6472 (2) | 0.3999 (2) | 0.0327 (7) | |
H94 | 0.704803 | 0.636699 | 0.341229 | 0.039* | |
C5D | 0.1676 (2) | −0.3649 (2) | −0.2595 (2) | 0.0301 (7) | |
H5 | 0.195658 | −0.304644 | −0.212388 | 0.036* | |
C6L | 0.9402 (2) | 1.1077 (2) | 0.6311 (2) | 0.0342 (7) | |
H16A | 0.981755 | 1.120867 | 0.683736 | 0.041* | |
H16B | 0.923400 | 1.042913 | 0.595940 | 0.041* | |
C1F | 0.3553 (3) | −0.0918 (2) | −0.4711 (3) | 0.0370 (8) | |
H47 | 0.362716 | −0.138794 | −0.527239 | 0.044* | |
C5K | 0.7987 (2) | 0.8606 (2) | 0.4547 (3) | 0.0311 (7) | |
H102 | 0.810724 | 0.889468 | 0.518251 | 0.037* | |
C6F | 0.1866 (2) | 0.0560 (2) | −0.4275 (2) | 0.0337 (7) | |
H60A | 0.136551 | 0.004820 | −0.460269 | 0.040* | |
H60B | 0.169376 | 0.095403 | −0.373601 | 0.040* | |
C6C | 0.0660 (2) | −0.3344 (2) | −0.0366 (2) | 0.0316 (7) | |
H81A | 0.023323 | −0.298391 | −0.007095 | 0.038* | |
H81B | 0.068283 | −0.330395 | −0.089399 | 0.038* | |
C3H | 0.40532 (19) | 0.4078 (2) | 0.1539 (2) | 0.0223 (5) | |
H31 | 0.412370 | 0.350531 | 0.107019 | 0.027* | |
C6O | 0.8820 (2) | 1.1276 (2) | 1.2820 (3) | 0.0355 (8) | |
H15A | 0.930640 | 1.094732 | 1.263202 | 0.043* | |
H15B | 0.890895 | 1.178657 | 1.271238 | 0.043* | |
C1M | 0.8143 (2) | 1.3964 (2) | 1.0673 (2) | 0.0296 (6) | |
H112 | 0.838949 | 1.446760 | 1.125538 | 0.035* | |
C2A | 0.3860 (2) | 0.3583 (2) | 0.3560 (2) | 0.0261 (6) | |
H23 | 0.382167 | 0.393452 | 0.417107 | 0.031* | |
C1A | 0.3026 (2) | 0.3633 (2) | 0.3001 (2) | 0.0263 (6) | |
H22 | 0.296500 | 0.426351 | 0.323651 | 0.032* | |
C6M | 0.9571 (2) | 1.2972 (3) | 0.9114 (2) | 0.0360 (7) | |
H16C | 0.993496 | 1.275883 | 0.944716 | 0.043* | |
H16D | 0.949490 | 1.254439 | 0.850369 | 0.043* | |
C1G | 0.3322 (2) | 0.2469 (2) | −0.2866 (2) | 0.0261 (6) | |
H36 | 0.325606 | 0.237890 | −0.346046 | 0.031* | |
C2G | 0.4130 (2) | 0.3225 (2) | −0.2295 (2) | 0.0297 (6) | |
H37 | 0.402220 | 0.377099 | −0.231631 | 0.036* | |
C5F | 0.2709 (2) | 0.0236 (2) | −0.4070 (2) | 0.0313 (7) | |
H43 | 0.259478 | −0.000952 | −0.367783 | 0.038* | |
C5N | 0.8291 (2) | 1.3010 (2) | 1.1942 (2) | 0.0296 (6) | |
H123 | 0.822373 | 1.237134 | 1.153070 | 0.035* | |
C5A | 0.2218 (2) | 0.2201 (2) | 0.2722 (3) | 0.0354 (8) | |
H26 | 0.228115 | 0.187738 | 0.211554 | 0.043* | 0.5 |
H26A | 0.242474 | 0.198121 | 0.216841 | 0.043* | 0.5 |
C6P | 0.8777 (2) | 0.8298 (3) | 1.0829 (3) | 0.0488 (11) | |
H15C | 0.922669 | 0.815094 | 1.045935 | 0.059* | |
H15D | 0.875526 | 0.892869 | 1.103937 | 0.059* | |
C1E | 0.2557 (3) | −0.3821 (2) | −0.4396 (3) | 0.0381 (8) | |
H50 | 0.233598 | −0.447115 | −0.466634 | 0.046* | |
C3F | 0.4370 (2) | 0.0555 (2) | −0.3430 (3) | 0.0371 (8) | |
H45 | 0.423245 | 0.037637 | −0.299475 | 0.044* | |
C4E | 0.2992 (3) | −0.2274 (3) | −0.4629 (3) | 0.0394 (8) | |
H53 | 0.285868 | −0.251608 | −0.525977 | 0.047* | |
C3E | 0.3763 (3) | −0.2655 (3) | −0.4371 (3) | 0.0381 (8) | |
H52 | 0.394785 | −0.233660 | −0.373684 | 0.046* | |
C2E | 0.3468 (3) | −0.3648 (3) | −0.4666 (3) | 0.0452 (9) | |
H51 | 0.338054 | −0.397941 | −0.530001 | 0.054* | |
O6H1 | 0.1267 (6) | 0.4429 (7) | 0.1842 (6) | 0.069 (2) | 0.5 |
H69A | 0.084790 | 0.454334 | 0.158887 | 0.104* | 0.5 |
O6H2 | 0.1390 (5) | 0.4201 (6) | 0.2070 (5) | 0.0513 (18) | 0.5 |
H69B | 0.086549 | 0.414795 | 0.215377 | 0.077* | 0.5 |
O6N | 0.9921 (2) | 1.3200 (4) | 1.2466 (4) | 0.0879 (15) | |
H160 | 0.981500 | 1.326387 | 1.293386 | 0.132* | |
O17W | 0.0313 (3) | 0.5385 (3) | 0.0836 (3) | 0.0830 (13) | |
C6H | 0.1430 (2) | 0.3523 (3) | 0.1262 (3) | 0.0485 (10) | |
H68A | 0.096105 | 0.323025 | 0.073732 | 0.058* | 0.5 |
H68B | 0.140308 | 0.315691 | 0.155118 | 0.058* | 0.5 |
H68C | 0.097373 | 0.352977 | 0.082698 | 0.058* | 0.5 |
H68D | 0.128281 | 0.294788 | 0.125100 | 0.058* | 0.5 |
C5E | 0.2133 (3) | −0.2475 (3) | −0.4319 (4) | 0.0491 (10) | |
C2F | 0.4473 (3) | −0.0271 (3) | −0.4240 (3) | 0.0405 (8) | |
H46 | 0.469776 | −0.007000 | −0.463401 | 0.049* | |
C6D | 0.0817 (3) | −0.3610 (3) | −0.3107 (3) | 0.0457 (9) | |
H85A | 0.039178 | −0.337689 | −0.272430 | 0.055* | |
H85B | 0.096917 | −0.320047 | −0.333539 | 0.055* | |
O6J2 | 0.8766 (4) | 0.5577 (4) | 0.5147 (4) | 0.078 (2) | 0.681 (10) |
H96 | 0.839184 | 0.521215 | 0.518670 | 0.117* | 0.681 (10) |
C5J | 0.7781 (3) | 0.6352 (5) | 0.5205 (5) | 0.077 (2) | |
H90 | 0.762506 | 0.694290 | 0.553033 | 0.093* | |
C6N | 0.9268 (3) | 1.3497 (4) | 1.2097 (4) | 0.0577 (13) | |
H15E | 0.940345 | 1.342281 | 1.154716 | 0.069* | |
H15F | 0.931009 | 1.413403 | 1.247274 | 0.069* | |
C6A2 | 0.1259 (9) | 0.1885 (11) | 0.2886 (9) | 0.045 (3) | 0.5 |
H74A | 0.078314 | 0.194721 | 0.250531 | 0.053* | 0.5 |
H74B | 0.118894 | 0.125088 | 0.271841 | 0.053* | 0.5 |
O6A2 | 0.1102 (5) | 0.2371 (7) | 0.3795 (6) | 0.070 (2) | 0.5 |
H76B | 0.060 (8) | 0.288 (8) | 0.3835 (9) | 0.105* | 0.5 |
O6A1 | 0.0648 (3) | 0.1665 (3) | 0.1881 (4) | 0.0340 (11) | 0.5 |
H76A | 0.049775 | 0.215614 | 0.206502 | 0.051* | 0.5 |
C6A1 | 0.1262 (9) | 0.1658 (9) | 0.2527 (8) | 0.034 (2) | 0.5 |
H74C | 0.130932 | 0.103981 | 0.236015 | 0.041* | 0.5 |
H74D | 0.101785 | 0.188688 | 0.305482 | 0.041* | 0.5 |
C6J | 0.8707 (4) | 0.6430 (4) | 0.5734 (5) | 0.0787 (16) | |
H95A | 0.918469 | 0.689071 | 0.577207 | 0.094* | 0.681 (10) |
H95B | 0.867133 | 0.650010 | 0.630629 | 0.094* | 0.681 (10) |
H95C | 0.889915 | 0.703318 | 0.621860 | 0.094* | 0.319 (10) |
H95D | 0.864555 | 0.601232 | 0.596598 | 0.094* | 0.319 (10) |
O6E1 | 0.0955 (12) | −0.2315 (11) | −0.5249 (10) | 0.135 (5) | 0.5 |
H3A | 0.120128 | −0.271701 | −0.555845 | 0.203* | 0.5 |
C6E1 | 0.1300 (10) | −0.2042 (10) | −0.4412 (11) | 0.059 (3) | 0.5 |
H58A | 0.082986 | −0.220544 | −0.414892 | 0.071* | 0.5 |
H58B | 0.148970 | −0.139331 | −0.410665 | 0.071* | 0.5 |
O6E2 | 0.0580 (4) | −0.2339 (6) | −0.4395 (8) | 0.082 (3) | 0.5 |
H3B | 0.023202 | −0.203576 | −0.447411 | 0.123* | 0.5 |
C6E2 | 0.1375 (9) | −0.2283 (10) | −0.4785 (10) | 0.056 (3) | 0.5 |
H58C | 0.153946 | −0.168810 | −0.472727 | 0.068* | 0.5 |
H58D | 0.124115 | −0.271888 | −0.539680 | 0.068* | 0.5 |
O18W | 0.7415 (3) | 0.6151 (3) | 0.1973 (3) | 0.0746 (11) | |
O3W | 0.57812 (19) | 0.6781 (2) | 0.2082 (2) | 0.0427 (6) | |
H2WA | 0.543447 | 0.627810 | 0.192091 | 0.064* | |
H2WB | 0.562760 | 0.691511 | 0.168178 | 0.064* | |
O5W | 0.95468 (17) | 0.42708 (19) | 0.65887 (19) | 0.0413 (6) | |
H3WA | 0.982321 | 0.386821 | 0.660296 | 0.062* | |
H3WB | 0.963261 | 0.467232 | 0.711564 | 0.062* | |
O4W | 0.8557 (2) | 0.3241 (2) | 0.4879 (2) | 0.0524 (7) | |
H4WA | 0.853898 | 0.290389 | 0.511504 | 0.079* | |
H4WB | 0.824511 | 0.363095 | 0.514489 | 0.079* | |
O6W | 0.66308 (17) | 0.27742 (19) | 0.45749 (18) | 0.0377 (5) | |
H5WA | 0.613768 | 0.289410 | 0.440276 | 0.057* | |
H5WB | 0.650579 | 0.235219 | 0.470067 | 0.057* | |
O9W | 0.96086 (17) | 1.03482 (18) | 0.41120 (18) | 0.0377 (5) | |
H6WA | 0.917160 | 0.998846 | 0.412368 | 0.056* | |
H6WB | 0.975257 | 1.077754 | 0.462820 | 0.056* | |
O7W | 0.07383 (16) | 0.32250 (18) | 0.67389 (19) | 0.0366 (5) | |
H7WA | 0.120021 | 0.308498 | 0.650747 | 0.055* | |
H7WB | 0.086153 | 0.321928 | 0.721890 | 0.055* | |
O8W | 0.18028 (19) | 0.27077 (19) | 0.5486 (2) | 0.0429 (6) | |
H8WA | 0.177603 | 0.218572 | 0.540680 | 0.064* | |
H8WB | 0.143470 | 0.295326 | 0.530023 | 0.064* | |
O19W | 0.9146 (4) | 0.6597 (4) | 0.1674 (4) | 0.1066 (18) | |
O15W | 0.0418 (7) | 0.7128 (9) | 0.3110 (8) | 0.192 (4) | |
O14W | 0.9950 (5) | 0.3989 (7) | 0.4198 (5) | 0.155 (4) | |
O6K1 | 0.9611 (8) | 0.8782 (8) | 0.499 (2) | 0.084 (6) | 0.53 (4) |
H1D | 0.971005 | 0.872130 | 0.542193 | 0.126* | 0.53 (4) |
C6K1 | 0.8809 (11) | 0.8167 (16) | 0.4420 (16) | 0.044 (4) | 0.53 (4) |
H6A | 0.871216 | 0.765747 | 0.452968 | 0.053* | 0.53 (4) |
H6B | 0.888546 | 0.794613 | 0.382403 | 0.053* | 0.53 (4) |
O10W | 0.1552 (6) | 0.3800 (7) | 0.4684 (6) | 0.133 (2) | |
H0AA | 0.203617 | 0.378294 | 0.447614 | 0.199* | |
H0AB | 0.123652 | 0.406403 | 0.447476 | 0.199* | |
O13W | 0.9767 (9) | 0.5847 (7) | 0.4050 (8) | 0.118 (3) | 0.578 (12) |
O6J1 | 0.9400 (6) | 0.6234 (8) | 0.5190 (8) | 0.069 (3) | 0.319 (10) |
H96A | 0.914887 | 0.590926 | 0.468113 | 0.103* | 0.319 (10) |
O16W | 0.1722 (5) | 0.6001 (6) | 0.2501 (7) | 0.153 (3) | |
O12W | 0.9259 (11) | 0.5828 (9) | 0.3209 (11) | 0.111 (4) | 0.422 (12) |
O6K2 | 0.9625 (8) | 0.8655 (11) | 0.448 (2) | 0.068 (5) | 0.47 (4) |
H1E | 0.999543 | 0.838023 | 0.457628 | 0.103* | 0.47 (4) |
C6K2 | 0.8742 (13) | 0.8103 (18) | 0.4156 (19) | 0.046 (5) | 0.47 (4) |
H6AA | 0.874542 | 0.760504 | 0.428168 | 0.055* | 0.47 (4) |
H6AB | 0.859853 | 0.785497 | 0.353011 | 0.055* | 0.47 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Li1 | 0.027 (2) | 0.031 (2) | 0.021 (2) | 0.0053 (19) | 0.0061 (19) | 0.010 (2) |
Li2 | 0.047 (3) | 0.050 (4) | 0.048 (4) | 0.008 (3) | 0.010 (3) | 0.030 (3) |
O4G | 0.0276 (10) | 0.0275 (10) | 0.0177 (10) | 0.0093 (8) | 0.0072 (8) | 0.0131 (8) |
O4B | 0.0257 (9) | 0.0217 (9) | 0.0178 (10) | 0.0045 (7) | 0.0044 (8) | 0.0059 (8) |
O4I | 0.0237 (9) | 0.0258 (10) | 0.0237 (11) | 0.0091 (8) | 0.0037 (8) | 0.0096 (9) |
O5L | 0.0189 (9) | 0.0267 (10) | 0.0251 (11) | 0.0024 (8) | 0.0056 (8) | 0.0071 (9) |
O4M | 0.0244 (9) | 0.0237 (9) | 0.0216 (11) | 0.0054 (7) | 0.0071 (8) | 0.0100 (8) |
O5D | 0.0190 (9) | 0.0377 (11) | 0.0243 (11) | 0.0022 (8) | 0.0015 (8) | 0.0154 (10) |
O4C | 0.0259 (9) | 0.0253 (10) | 0.0178 (10) | 0.0007 (8) | 0.0034 (8) | 0.0088 (8) |
O4L | 0.0304 (10) | 0.0182 (9) | 0.0206 (10) | 0.0023 (8) | 0.0015 (8) | 0.0063 (8) |
O2K | 0.0219 (9) | 0.0248 (10) | 0.0288 (12) | 0.0062 (8) | 0.0013 (8) | 0.0099 (9) |
O5B | 0.0202 (9) | 0.0202 (9) | 0.0233 (11) | 0.0017 (7) | 0.0069 (8) | 0.0044 (8) |
O4P | 0.0235 (9) | 0.0216 (9) | 0.0207 (10) | 0.0045 (7) | 0.0059 (8) | 0.0076 (8) |
O2P | 0.0267 (10) | 0.0263 (10) | 0.0269 (12) | −0.0030 (8) | 0.0000 (9) | 0.0085 (9) |
O3B | 0.0167 (8) | 0.0245 (9) | 0.0287 (11) | 0.0074 (7) | 0.0043 (8) | 0.0103 (9) |
O3C | 0.0178 (9) | 0.0283 (10) | 0.0245 (11) | 0.0060 (8) | 0.0042 (8) | 0.0083 (9) |
O5C | 0.0183 (9) | 0.0311 (10) | 0.0212 (11) | 0.0001 (8) | 0.0022 (8) | 0.0060 (9) |
O4H | 0.0314 (11) | 0.0278 (10) | 0.0231 (11) | 0.0036 (8) | 0.0080 (9) | 0.0136 (9) |
O4F | 0.0372 (12) | 0.0312 (11) | 0.0226 (11) | 0.0115 (9) | 0.0081 (9) | 0.0112 (9) |
O4A | 0.0256 (10) | 0.0253 (10) | 0.0231 (11) | 0.0071 (8) | 0.0049 (8) | 0.0114 (9) |
O3L | 0.0258 (10) | 0.0244 (10) | 0.0265 (11) | 0.0061 (8) | 0.0006 (8) | 0.0103 (9) |
O5O | 0.0215 (9) | 0.0235 (10) | 0.0266 (11) | 0.0023 (8) | 0.0007 (8) | 0.0104 (9) |
O5K | 0.0233 (10) | 0.0243 (10) | 0.0433 (14) | 0.0067 (8) | 0.0109 (9) | 0.0164 (10) |
O4J | 0.0352 (11) | 0.0259 (10) | 0.0312 (12) | 0.0064 (9) | 0.0006 (9) | 0.0165 (10) |
O3A | 0.0231 (9) | 0.0288 (10) | 0.0231 (11) | 0.0022 (8) | 0.0014 (8) | 0.0123 (9) |
O3H | 0.0196 (9) | 0.0317 (11) | 0.0229 (11) | 0.0022 (8) | 0.0008 (8) | 0.0149 (9) |
O3O | 0.0229 (10) | 0.0270 (10) | 0.0418 (14) | 0.0082 (8) | 0.0128 (9) | 0.0179 (10) |
O2O | 0.0218 (9) | 0.0236 (10) | 0.0344 (12) | 0.0027 (8) | 0.0102 (9) | 0.0083 (9) |
O3G | 0.0246 (10) | 0.0279 (10) | 0.0266 (12) | 0.0021 (8) | 0.0039 (8) | 0.0107 (9) |
O4K | 0.0438 (12) | 0.0252 (10) | 0.0231 (11) | 0.0028 (9) | 0.0000 (9) | 0.0144 (9) |
O5H | 0.0260 (10) | 0.0474 (13) | 0.0307 (13) | 0.0143 (9) | 0.0088 (9) | 0.0219 (11) |
O3D | 0.0288 (10) | 0.0297 (10) | 0.0258 (11) | 0.0128 (8) | 0.0109 (9) | 0.0130 (9) |
O2D | 0.0368 (11) | 0.0317 (11) | 0.0211 (11) | 0.0158 (9) | 0.0057 (9) | 0.0117 (9) |
O5P | 0.0214 (9) | 0.0288 (11) | 0.0265 (12) | 0.0092 (8) | −0.0007 (8) | 0.0005 (9) |
O4O | 0.0293 (10) | 0.0239 (10) | 0.0215 (11) | 0.0039 (8) | 0.0063 (8) | 0.0112 (9) |
O3M | 0.0325 (11) | 0.0424 (12) | 0.0288 (12) | 0.0187 (10) | 0.0094 (9) | 0.0188 (11) |
O6G | 0.0284 (11) | 0.0391 (12) | 0.0377 (14) | 0.0136 (9) | 0.0111 (10) | 0.0203 (11) |
O5I | 0.0294 (10) | 0.0322 (11) | 0.0254 (12) | 0.0099 (9) | 0.0045 (9) | 0.0147 (9) |
O3P | 0.0241 (10) | 0.0247 (10) | 0.0304 (12) | 0.0017 (8) | 0.0097 (9) | 0.0088 (9) |
O2B | 0.0162 (9) | 0.0263 (10) | 0.0272 (12) | −0.0003 (7) | 0.0027 (8) | 0.0099 (9) |
O4N | 0.0281 (10) | 0.0303 (10) | 0.0259 (12) | 0.0031 (8) | 0.0097 (9) | 0.0158 (9) |
O4D | 0.0337 (11) | 0.0290 (10) | 0.0250 (11) | 0.0104 (9) | 0.0085 (9) | 0.0153 (9) |
O2L | 0.0337 (11) | 0.0314 (11) | 0.0272 (12) | 0.0167 (9) | 0.0069 (9) | 0.0113 (10) |
O5N | 0.0312 (11) | 0.0329 (11) | 0.0300 (12) | −0.0047 (9) | 0.0000 (9) | 0.0174 (10) |
O5A | 0.0254 (10) | 0.0377 (12) | 0.0467 (15) | 0.0103 (9) | 0.0143 (10) | 0.0294 (11) |
O2C | 0.0264 (10) | 0.0281 (10) | 0.0248 (11) | 0.0073 (8) | −0.0019 (9) | 0.0102 (9) |
O1W | 0.0307 (11) | 0.0380 (12) | 0.0268 (12) | 0.0106 (9) | 0.0079 (9) | 0.0179 (10) |
O5M | 0.0220 (10) | 0.0572 (15) | 0.0266 (12) | 0.0026 (10) | 0.0051 (9) | 0.0251 (12) |
O2H | 0.0272 (10) | 0.0404 (12) | 0.0313 (12) | 0.0026 (9) | 0.0070 (9) | 0.0214 (11) |
O5G | 0.0244 (10) | 0.0325 (11) | 0.0232 (11) | 0.0055 (8) | 0.0023 (8) | 0.0115 (9) |
O6I | 0.0284 (11) | 0.0371 (12) | 0.0310 (13) | 0.0056 (9) | −0.0047 (9) | 0.0147 (10) |
O4E | 0.0482 (14) | 0.0338 (12) | 0.0355 (14) | 0.0131 (10) | 0.0187 (11) | 0.0202 (11) |
O2I | 0.0382 (12) | 0.0344 (12) | 0.0311 (13) | −0.0112 (10) | −0.0083 (10) | 0.0187 (11) |
O3J | 0.0252 (10) | 0.0351 (12) | 0.0308 (13) | 0.0034 (9) | 0.0059 (9) | 0.0146 (10) |
O5F | 0.0595 (16) | 0.0269 (11) | 0.0254 (12) | 0.0127 (11) | 0.0098 (11) | 0.0107 (10) |
O2A | 0.0278 (10) | 0.0289 (10) | 0.0275 (12) | −0.0039 (8) | −0.0004 (9) | 0.0143 (9) |
O2N | 0.0320 (11) | 0.0374 (12) | 0.0510 (16) | 0.0139 (10) | 0.0243 (11) | 0.0251 (12) |
O6L | 0.0302 (12) | 0.0419 (13) | 0.0400 (15) | 0.0072 (10) | 0.0163 (11) | 0.0051 (12) |
O6C | 0.0347 (12) | 0.0447 (14) | 0.0371 (15) | −0.0055 (10) | −0.0064 (11) | 0.0186 (12) |
O3K | 0.0249 (10) | 0.0327 (11) | 0.0466 (15) | 0.0011 (9) | 0.0030 (10) | 0.0227 (11) |
O3I | 0.0191 (10) | 0.0617 (16) | 0.0351 (14) | −0.0032 (10) | 0.0002 (9) | 0.0288 (13) |
O6F | 0.0508 (14) | 0.0344 (12) | 0.0265 (13) | 0.0116 (10) | 0.0097 (11) | 0.0134 (10) |
O2G | 0.0317 (12) | 0.0638 (17) | 0.0254 (13) | −0.0032 (12) | 0.0122 (10) | 0.0087 (12) |
O11W | 0.0449 (14) | 0.0532 (16) | 0.0398 (16) | 0.0007 (12) | 0.0043 (12) | 0.0266 (14) |
O2W | 0.0308 (12) | 0.0347 (12) | 0.0514 (17) | 0.0079 (10) | 0.0173 (11) | 0.0083 (12) |
O2J | 0.0403 (13) | 0.0380 (13) | 0.0302 (13) | 0.0109 (10) | −0.0016 (10) | 0.0122 (11) |
O6O | 0.0394 (13) | 0.0330 (12) | 0.0424 (16) | 0.0026 (10) | −0.0088 (11) | 0.0077 (12) |
O6M | 0.0319 (12) | 0.0534 (15) | 0.0427 (16) | 0.0057 (11) | 0.0129 (11) | 0.0185 (13) |
O3N | 0.0389 (13) | 0.0607 (16) | 0.0488 (17) | 0.0254 (12) | 0.0172 (12) | 0.0388 (15) |
O2M | 0.0459 (13) | 0.0434 (13) | 0.0327 (13) | 0.0204 (11) | 0.0204 (11) | 0.0202 (11) |
O6B | 0.0262 (11) | 0.0458 (14) | 0.0391 (15) | 0.0083 (10) | 0.0063 (10) | 0.0051 (12) |
O3F | 0.0313 (12) | 0.0432 (14) | 0.066 (2) | 0.0104 (11) | 0.0096 (13) | 0.0230 (14) |
O5J | 0.0390 (15) | 0.099 (3) | 0.127 (3) | 0.0363 (16) | 0.0404 (18) | 0.101 (3) |
O3E | 0.0547 (16) | 0.0431 (14) | 0.0536 (18) | 0.0180 (12) | 0.0290 (14) | 0.0278 (14) |
O5E | 0.0576 (17) | 0.0429 (15) | 0.0506 (18) | −0.0049 (12) | −0.0137 (14) | 0.0316 (14) |
O2E | 0.076 (2) | 0.0560 (17) | 0.073 (2) | 0.0421 (16) | 0.0515 (18) | 0.0479 (17) |
O6D | 0.0362 (14) | 0.097 (3) | 0.058 (2) | 0.0103 (15) | −0.0048 (13) | 0.053 (2) |
O2F | 0.0399 (14) | 0.0421 (15) | 0.068 (2) | 0.0170 (12) | 0.0177 (14) | 0.0172 (14) |
O6P | 0.0441 (16) | 0.0523 (18) | 0.066 (2) | 0.0100 (13) | −0.0227 (16) | 0.0009 (16) |
C3O | 0.0193 (12) | 0.0242 (13) | 0.0229 (14) | 0.0056 (10) | 0.0060 (10) | 0.0090 (11) |
C2L | 0.0263 (13) | 0.0223 (13) | 0.0218 (14) | 0.0065 (11) | 0.0074 (11) | 0.0107 (12) |
C1K | 0.0208 (12) | 0.0227 (13) | 0.0244 (15) | 0.0063 (10) | 0.0059 (11) | 0.0106 (11) |
C4B | 0.0204 (12) | 0.0242 (13) | 0.0196 (14) | 0.0041 (10) | 0.0037 (10) | 0.0068 (11) |
C1L | 0.0225 (13) | 0.0249 (13) | 0.0246 (15) | 0.0058 (10) | 0.0077 (11) | 0.0112 (12) |
C1B | 0.0208 (12) | 0.0222 (13) | 0.0217 (14) | 0.0033 (10) | 0.0032 (10) | 0.0095 (11) |
C5I | 0.0245 (13) | 0.0232 (13) | 0.0266 (16) | 0.0049 (10) | 0.0043 (12) | 0.0091 (12) |
C1H | 0.0293 (14) | 0.0265 (13) | 0.0219 (15) | 0.0081 (11) | 0.0083 (12) | 0.0122 (12) |
C2K | 0.0199 (12) | 0.0226 (12) | 0.0213 (14) | 0.0052 (10) | 0.0043 (10) | 0.0100 (11) |
C3M | 0.0228 (13) | 0.0280 (14) | 0.0236 (15) | 0.0057 (11) | 0.0061 (11) | 0.0126 (12) |
C4K | 0.0256 (13) | 0.0251 (13) | 0.0219 (15) | 0.0026 (11) | 0.0036 (11) | 0.0127 (12) |
C4L | 0.0205 (12) | 0.0192 (12) | 0.0241 (14) | 0.0035 (10) | 0.0028 (11) | 0.0094 (11) |
C4C | 0.0208 (12) | 0.0246 (13) | 0.0210 (14) | 0.0036 (10) | 0.0019 (11) | 0.0100 (11) |
C1I | 0.0367 (15) | 0.0236 (13) | 0.0237 (15) | 0.0069 (11) | 0.0044 (12) | 0.0137 (12) |
C5L | 0.0199 (13) | 0.0264 (14) | 0.0253 (15) | 0.0057 (10) | 0.0033 (11) | 0.0080 (12) |
C3L | 0.0193 (12) | 0.0256 (13) | 0.0227 (14) | 0.0043 (10) | 0.0016 (11) | 0.0119 (12) |
C1D | 0.0244 (13) | 0.0233 (13) | 0.0183 (14) | 0.0011 (10) | 0.0005 (11) | 0.0071 (11) |
C5B | 0.0171 (12) | 0.0230 (13) | 0.0216 (14) | 0.0030 (10) | 0.0034 (10) | 0.0031 (11) |
C4O | 0.0256 (13) | 0.0242 (13) | 0.0223 (15) | 0.0036 (11) | 0.0049 (11) | 0.0128 (12) |
C3B | 0.0175 (12) | 0.0239 (13) | 0.0227 (14) | 0.0068 (10) | 0.0057 (10) | 0.0099 (11) |
C3K | 0.0244 (13) | 0.0277 (14) | 0.0280 (16) | 0.0042 (11) | 0.0086 (12) | 0.0162 (13) |
C4I | 0.0196 (12) | 0.0219 (12) | 0.0199 (14) | 0.0008 (10) | 0.0018 (11) | 0.0050 (11) |
C4H | 0.0250 (13) | 0.0318 (15) | 0.0229 (15) | 0.0052 (11) | 0.0064 (11) | 0.0150 (13) |
C5O | 0.0251 (14) | 0.0255 (13) | 0.0296 (16) | 0.0024 (11) | 0.0060 (12) | 0.0141 (13) |
C4P | 0.0193 (12) | 0.0225 (13) | 0.0221 (15) | 0.0036 (10) | 0.0023 (11) | 0.0047 (11) |
C5C | 0.0240 (13) | 0.0308 (15) | 0.0209 (15) | 0.0063 (11) | 0.0043 (11) | 0.0085 (12) |
C2D | 0.0272 (13) | 0.0222 (13) | 0.0192 (14) | 0.0039 (10) | 0.0008 (11) | 0.0079 (11) |
C1P | 0.0235 (13) | 0.0257 (13) | 0.0205 (14) | 0.0059 (11) | −0.0015 (11) | 0.0074 (12) |
C2P | 0.0246 (13) | 0.0237 (13) | 0.0222 (15) | 0.0038 (11) | 0.0014 (11) | 0.0084 (12) |
C4N | 0.0262 (14) | 0.0295 (14) | 0.0279 (16) | 0.0059 (11) | 0.0106 (12) | 0.0172 (13) |
C3C | 0.0186 (12) | 0.0226 (13) | 0.0238 (15) | 0.0039 (10) | 0.0024 (11) | 0.0094 (11) |
C2C | 0.0228 (12) | 0.0231 (13) | 0.0197 (14) | 0.0051 (10) | 0.0016 (11) | 0.0077 (11) |
C3P | 0.0218 (12) | 0.0227 (12) | 0.0200 (14) | 0.0043 (10) | 0.0047 (11) | 0.0068 (11) |
C4D | 0.0269 (13) | 0.0266 (13) | 0.0236 (15) | 0.0071 (11) | 0.0068 (11) | 0.0128 (12) |
C3A | 0.0223 (13) | 0.0257 (13) | 0.0209 (14) | 0.0031 (10) | 0.0039 (11) | 0.0107 (11) |
C2H | 0.0311 (14) | 0.0243 (13) | 0.0225 (15) | 0.0056 (11) | 0.0066 (12) | 0.0102 (12) |
C5P | 0.0204 (13) | 0.0267 (14) | 0.0286 (17) | 0.0022 (11) | 0.0044 (12) | 0.0006 (13) |
C3G | 0.0229 (13) | 0.0250 (13) | 0.0206 (14) | 0.0006 (10) | 0.0040 (11) | 0.0103 (12) |
C4M | 0.0188 (12) | 0.0285 (14) | 0.0221 (15) | 0.0045 (10) | 0.0042 (10) | 0.0121 (12) |
C4G | 0.0234 (13) | 0.0265 (13) | 0.0169 (14) | 0.0056 (10) | 0.0045 (10) | 0.0108 (11) |
C6G | 0.0226 (13) | 0.0368 (16) | 0.0340 (18) | 0.0029 (12) | 0.0034 (12) | 0.0193 (14) |
C2O | 0.0211 (12) | 0.0262 (13) | 0.0249 (15) | 0.0040 (10) | 0.0080 (11) | 0.0118 (12) |
C1C | 0.0203 (12) | 0.0250 (13) | 0.0179 (14) | 0.0015 (10) | 0.0024 (11) | 0.0051 (11) |
C3D | 0.0247 (13) | 0.0234 (13) | 0.0222 (14) | 0.0077 (10) | 0.0068 (11) | 0.0093 (11) |
C3I | 0.0234 (13) | 0.0350 (15) | 0.0249 (16) | −0.0007 (11) | −0.0008 (12) | 0.0142 (13) |
C2M | 0.0354 (16) | 0.0277 (14) | 0.0281 (17) | 0.0071 (12) | 0.0124 (13) | 0.0144 (13) |
C1N | 0.0337 (15) | 0.0228 (13) | 0.0240 (15) | 0.0023 (11) | 0.0110 (12) | 0.0120 (12) |
C5M | 0.0245 (14) | 0.0502 (19) | 0.0247 (16) | 0.0143 (13) | 0.0090 (12) | 0.0225 (15) |
C6I | 0.0218 (13) | 0.0327 (16) | 0.0299 (17) | 0.0009 (11) | 0.0036 (12) | 0.0097 (14) |
C2B | 0.0165 (12) | 0.0223 (13) | 0.0262 (15) | 0.0007 (10) | 0.0040 (10) | 0.0118 (12) |
C1O | 0.0222 (13) | 0.0245 (13) | 0.0206 (14) | 0.0027 (10) | 0.0051 (11) | 0.0093 (11) |
C3N | 0.0230 (13) | 0.0398 (16) | 0.0333 (18) | 0.0109 (12) | 0.0113 (12) | 0.0231 (15) |
C4J | 0.0294 (15) | 0.0377 (16) | 0.0410 (19) | 0.0104 (13) | 0.0108 (14) | 0.0295 (16) |
C3J | 0.0221 (13) | 0.0261 (13) | 0.0282 (16) | 0.0053 (10) | 0.0022 (11) | 0.0128 (12) |
C4A | 0.0226 (13) | 0.0289 (14) | 0.0319 (17) | 0.0053 (11) | 0.0091 (12) | 0.0193 (13) |
C2N | 0.0318 (15) | 0.0290 (14) | 0.0353 (18) | 0.0089 (12) | 0.0183 (13) | 0.0170 (14) |
C2J | 0.0373 (16) | 0.0269 (14) | 0.0291 (17) | 0.0068 (12) | 0.0053 (13) | 0.0129 (13) |
C4F | 0.0377 (16) | 0.0293 (15) | 0.0269 (17) | 0.0085 (13) | 0.0123 (13) | 0.0119 (13) |
C2I | 0.0323 (15) | 0.0253 (13) | 0.0204 (15) | −0.0014 (11) | −0.0014 (12) | 0.0100 (12) |
C5H | 0.0208 (13) | 0.0477 (18) | 0.0288 (17) | 0.0035 (12) | 0.0034 (12) | 0.0212 (15) |
C5G | 0.0251 (13) | 0.0264 (13) | 0.0242 (15) | 0.0032 (11) | 0.0019 (11) | 0.0123 (12) |
C6B | 0.0203 (13) | 0.0274 (15) | 0.046 (2) | −0.0004 (11) | 0.0104 (13) | 0.0056 (14) |
C1J | 0.0401 (17) | 0.0327 (16) | 0.0361 (19) | 0.0137 (13) | 0.0119 (14) | 0.0228 (15) |
C5D | 0.0261 (14) | 0.0391 (16) | 0.0342 (18) | 0.0139 (12) | 0.0125 (13) | 0.0218 (15) |
C6L | 0.0245 (14) | 0.0336 (16) | 0.0316 (18) | 0.0096 (12) | −0.0009 (12) | 0.0052 (14) |
C1F | 0.056 (2) | 0.0309 (16) | 0.0316 (18) | 0.0152 (15) | 0.0199 (16) | 0.0168 (15) |
C5K | 0.0233 (14) | 0.0201 (13) | 0.045 (2) | 0.0018 (11) | −0.0001 (13) | 0.0140 (13) |
C6F | 0.0347 (16) | 0.0329 (16) | 0.0268 (17) | 0.0011 (13) | 0.0051 (13) | 0.0102 (14) |
C6C | 0.0230 (14) | 0.0370 (16) | 0.0280 (17) | 0.0056 (12) | 0.0017 (12) | 0.0106 (14) |
C3H | 0.0205 (12) | 0.0274 (13) | 0.0184 (14) | 0.0038 (10) | 0.0026 (10) | 0.0109 (11) |
C6O | 0.0226 (14) | 0.0317 (16) | 0.049 (2) | 0.0009 (12) | 0.0009 (14) | 0.0193 (16) |
C1M | 0.0318 (15) | 0.0349 (15) | 0.0234 (16) | 0.0006 (12) | 0.0085 (12) | 0.0156 (13) |
C2A | 0.0280 (14) | 0.0279 (14) | 0.0256 (16) | 0.0037 (11) | 0.0067 (12) | 0.0156 (13) |
C1A | 0.0284 (14) | 0.0300 (14) | 0.0278 (16) | 0.0076 (11) | 0.0119 (12) | 0.0180 (13) |
C6M | 0.0240 (14) | 0.054 (2) | 0.0304 (18) | 0.0125 (13) | 0.0050 (13) | 0.0191 (16) |
C1G | 0.0296 (14) | 0.0283 (14) | 0.0200 (14) | 0.0042 (11) | 0.0052 (11) | 0.0113 (12) |
C2G | 0.0304 (15) | 0.0356 (16) | 0.0199 (15) | 0.0018 (12) | 0.0076 (12) | 0.0109 (13) |
C5F | 0.0406 (17) | 0.0267 (14) | 0.0251 (16) | 0.0061 (12) | 0.0108 (13) | 0.0102 (13) |
C5N | 0.0226 (14) | 0.0404 (17) | 0.0346 (18) | 0.0053 (12) | 0.0077 (12) | 0.0250 (15) |
C5A | 0.0206 (14) | 0.0377 (17) | 0.055 (2) | 0.0019 (12) | 0.0032 (14) | 0.0300 (17) |
C6P | 0.0210 (15) | 0.0384 (19) | 0.053 (3) | −0.0012 (13) | 0.0068 (15) | −0.0049 (18) |
C1E | 0.055 (2) | 0.0325 (16) | 0.0299 (18) | 0.0085 (15) | 0.0056 (15) | 0.0180 (15) |
C3F | 0.0360 (17) | 0.0363 (17) | 0.041 (2) | 0.0100 (14) | 0.0170 (15) | 0.0168 (16) |
C4E | 0.058 (2) | 0.0360 (17) | 0.0280 (18) | 0.0088 (15) | 0.0089 (16) | 0.0181 (15) |
C3E | 0.049 (2) | 0.0379 (18) | 0.038 (2) | 0.0171 (15) | 0.0206 (16) | 0.0217 (16) |
C2E | 0.069 (3) | 0.0356 (18) | 0.039 (2) | 0.0175 (17) | 0.0220 (19) | 0.0202 (17) |
O6H1 | 0.041 (4) | 0.109 (7) | 0.052 (5) | 0.021 (4) | 0.022 (4) | 0.028 (4) |
O6H2 | 0.033 (3) | 0.096 (5) | 0.051 (4) | 0.017 (3) | 0.014 (3) | 0.055 (4) |
O6N | 0.0421 (18) | 0.140 (4) | 0.137 (4) | 0.028 (2) | 0.023 (2) | 0.109 (4) |
O17W | 0.072 | 0.072 (2) | 0.074 (3) | −0.0193 (19) | 0.027 (2) | 0.013 (2) |
C6H | 0.0212 (15) | 0.081 (3) | 0.049 (2) | 0.0025 (16) | 0.0027 (15) | 0.038 (2) |
C5E | 0.044 (2) | 0.0411 (19) | 0.076 (3) | 0.0085 (16) | 0.004 (2) | 0.041 (2) |
C2F | 0.047 (2) | 0.0387 (18) | 0.046 (2) | 0.0185 (15) | 0.0291 (17) | 0.0215 (17) |
C6D | 0.0302 (17) | 0.074 (3) | 0.059 (3) | 0.0261 (17) | 0.0153 (17) | 0.047 (2) |
O6J2 | 0.069 (3) | 0.070 (3) | 0.074 (4) | −0.016 (3) | 0.024 (3) | 0.020 (3) |
C5J | 0.0209 (16) | 0.137 (5) | 0.137 (5) | −0.003 (2) | −0.002 (2) | 0.127 (5) |
C6N | 0.0256 (17) | 0.093 (4) | 0.084 (4) | 0.0039 (19) | 0.0072 (19) | 0.069 (3) |
C6A2 | 0.020 (3) | 0.057 (8) | 0.072 (7) | 0.001 (4) | 0.000 (6) | 0.046 (7) |
O6A2 | 0.047 (3) | 0.108 (6) | 0.089 (5) | 0.026 (4) | 0.026 (4) | 0.069 (5) |
O6A1 | 0.0156 (18) | 0.038 (2) | 0.046 (3) | 0.0006 (16) | −0.0087 (18) | 0.023 (2) |
C6A1 | 0.022 (3) | 0.039 (6) | 0.049 (6) | 0.003 (3) | 0.003 (5) | 0.030 (5) |
C6J | 0.065 (3) | 0.089 (4) | 0.093 (5) | 0.012 (3) | 0.008 (3) | 0.055 (4) |
O6E1 | 0.149 (9) | 0.142 (9) | 0.112 (7) | 0.066 (7) | 0.000 (7) | 0.056 (7) |
C6E1 | 0.046 (5) | 0.052 (7) | 0.092 (8) | 0.008 (4) | 0.008 (6) | 0.046 (7) |
O6E2 | 0.017 (2) | 0.080 (4) | 0.165 (8) | 0.005 (3) | 0.005 (3) | 0.075 (5) |
C6E2 | 0.046 (5) | 0.054 (7) | 0.073 (8) | 0.007 (4) | −0.010 (5) | 0.040 (6) |
O18W | 0.083 (3) | 0.070 (2) | 0.056 (2) | 0.028 (2) | 0.013 (2) | 0.015 (2) |
O3W | 0.0425 (14) | 0.0472 (15) | 0.0399 (15) | 0.0069 (11) | 0.0045 (11) | 0.0233 (13) |
O5W | 0.0321 (12) | 0.0436 (14) | 0.0367 (15) | 0.0150 (10) | 0.0006 (11) | 0.0091 (12) |
O4W | 0.0497 (16) | 0.0530 (17) | 0.0395 (17) | 0.0101 (13) | 0.0007 (13) | 0.0112 (14) |
O6W | 0.0341 (12) | 0.0453 (14) | 0.0363 (14) | 0.0068 (10) | 0.0077 (10) | 0.0216 (12) |
O9W | 0.0324 (12) | 0.0399 (13) | 0.0335 (14) | 0.0025 (10) | 0.0077 (10) | 0.0122 (11) |
O7W | 0.0292 (11) | 0.0438 (13) | 0.0378 (14) | 0.0112 (10) | 0.0057 (10) | 0.0196 (12) |
O8W | 0.0405 (13) | 0.0429 (14) | 0.0531 (18) | 0.0060 (11) | 0.0137 (12) | 0.0288 (14) |
O19W | 0.091 (3) | 0.115 (4) | 0.099 (4) | 0.033 (3) | 0.005 (3) | 0.038 (3) |
O15W | 0.141 (6) | 0.253 (10) | 0.153 (7) | 0.067 (7) | −0.007 (5) | 0.074 (7) |
O14W | 0.108 (5) | 0.212 (9) | 0.112 (5) | −0.052 (5) | −0.026 (4) | 0.080 (6) |
O6K1 | 0.037 (4) | 0.038 (4) | 0.137 (14) | 0.005 (3) | −0.019 (7) | 0.017 (7) |
C6K1 | 0.017 (4) | 0.034 (5) | 0.078 (11) | 0.009 (3) | 0.000 (5) | 0.025 (7) |
O10W | 0.132 (6) | 0.155 (7) | 0.134 (7) | 0.057 (5) | 0.042 (5) | 0.076 (5) |
O13W | 0.139 (7) | 0.085 (5) | 0.112 (7) | 0.030 (5) | 0.060 (6) | 0.023 (5) |
O6J1 | 0.020 (4) | 0.074 (6) | 0.116 (8) | −0.001 (4) | 0.003 (4) | 0.053 (6) |
O16W | 0.099 (4) | 0.140 (5) | 0.221 (8) | 0.015 (4) | 0.064 (5) | 0.081 (5) |
O12W | 0.128 (7) | 0.083 (5) | 0.117 (7) | 0.024 (5) | 0.067 (6) | 0.031 (5) |
O6K2 | 0.024 (3) | 0.038 (5) | 0.124 (13) | 0.004 (3) | −0.004 (6) | 0.028 (7) |
C6K2 | 0.025 (5) | 0.031 (5) | 0.078 (12) | 0.008 (4) | 0.001 (5) | 0.024 (8) |
Li1—O2W | 1.882 (6) | C5B—H19 | 0.9800 |
Li1—O1W | 1.908 (6) | C4O—C5O | 1.521 (4) |
Li1—O2I | 1.921 (6) | C4O—H129 | 0.9800 |
Li1—O3A | 1.977 (6) | C3B—C2B | 1.501 (4) |
Li1—H17B | 2.3333 | C3B—H17 | 0.9800 |
Li2—O2J | 1.902 (8) | C3K—H100 | 0.9800 |
Li2—O11W | 1.954 (8) | C4I—C3I | 1.518 (4) |
Li2—O3Ei | 1.973 (8) | C4I—H141 | 0.9800 |
Li2—O3K | 1.979 (7) | C4H—C5H | 1.520 (4) |
O4G—C1H | 1.413 (4) | C4H—C3H | 1.524 (4) |
O4G—C4G | 1.445 (4) | C4H—H32 | 0.9800 |
O4B—C1C | 1.407 (4) | C5O—C6O | 1.516 (4) |
O4B—C4B | 1.429 (4) | C5O—H130 | 0.9800 |
O4I—C1P | 1.412 (4) | C4P—C5P | 1.521 (4) |
O4I—C4I | 1.435 (4) | C4P—C3P | 1.521 (4) |
O5L—C1L | 1.412 (3) | C4P—H136 | 0.9800 |
O5L—C5L | 1.428 (4) | C5C—C6C | 1.497 (4) |
O4M—C1L | 1.415 (4) | C5C—H12 | 0.9800 |
O4M—C4M | 1.437 (4) | C2D—C3D | 1.528 (4) |
O5D—C1D | 1.407 (4) | C2D—H2 | 0.9800 |
O5D—C5D | 1.439 (4) | C1P—C2P | 1.522 (4) |
O4C—C1D | 1.419 (4) | C1P—H133 | 0.9800 |
O4C—C4C | 1.436 (4) | C2P—C3P | 1.513 (4) |
O4L—C1K | 1.401 (4) | C2P—H134 | 0.9800 |
O4L—C4L | 1.447 (3) | C4N—C5N | 1.527 (4) |
O2K—C2K | 1.421 (3) | C4N—C3N | 1.528 (4) |
O2K—H171 | 0.8200 | C4N—H122 | 0.9800 |
O5B—C1B | 1.420 (3) | C3C—C2C | 1.513 (4) |
O5B—C5B | 1.442 (3) | C3C—H10 | 0.9800 |
O4P—C1O | 1.409 (4) | C2C—C1C | 1.540 (4) |
O4P—C4P | 1.439 (3) | C2C—H9 | 0.9800 |
O2P—C2P | 1.430 (4) | C3P—H135 | 0.9800 |
O2P—H154 | 0.8200 | C4D—C3D | 1.520 (4) |
O3B—C3B | 1.415 (3) | C4D—C5D | 1.524 (4) |
O3B—H79 | 0.8200 | C4D—H4 | 0.9800 |
O3C—C3C | 1.419 (3) | C3A—C2A | 1.512 (4) |
O3C—H83 | 0.8200 | C3A—C4A | 1.519 (4) |
O5C—C1C | 1.404 (3) | C3A—H24 | 0.9800 |
O5C—C5C | 1.448 (4) | C2H—C3H | 1.510 (4) |
O4H—C1A | 1.417 (4) | C2H—H30 | 0.9800 |
O4H—C4H | 1.439 (4) | C5P—C6P | 1.513 (4) |
O4F—C4F | 1.414 (4) | C5P—H137 | 0.9800 |
O4F—C1G | 1.428 (4) | C3G—C4G | 1.517 (4) |
O4A—C1B | 1.409 (4) | C3G—C2G | 1.527 (4) |
O4A—C4A | 1.439 (4) | C3G—H38 | 0.9800 |
O3L—C3L | 1.437 (4) | C4M—C5M | 1.524 (4) |
O3L—H170 | 0.8200 | C4M—H115 | 0.9800 |
O5O—C1O | 1.408 (3) | C4G—C5G | 1.523 (4) |
O5O—C5O | 1.443 (4) | C4G—H39 | 0.9800 |
O5K—C1K | 1.417 (3) | C6G—C5G | 1.509 (4) |
O5K—C5K | 1.448 (4) | C6G—H64A | 0.9700 |
O4J—C1I | 1.420 (4) | C6G—H64B | 0.9700 |
O4J—C4J | 1.420 (4) | C2O—C1O | 1.539 (4) |
O3A—C3A | 1.442 (4) | C2O—H127 | 0.9800 |
O3H—C3H | 1.423 (3) | C1C—H8 | 0.9800 |
O3H—H70 | 0.8200 | C3D—H3 | 0.9800 |
O3O—C3O | 1.437 (3) | C3I—C2I | 1.525 (5) |
O3O—H157 | 0.8200 | C3I—H142 | 0.9800 |
O2O—C2O | 1.401 (3) | C2M—C1M | 1.521 (5) |
O2O—H158 | 0.8200 | C2M—H113 | 0.9800 |
O3G—C3G | 1.425 (3) | C1N—C2N | 1.534 (5) |
O3G—H67 | 0.8200 | C1N—H119 | 0.9800 |
O4K—C1J | 1.410 (4) | C5M—C6M | 1.513 (4) |
O4K—C4K | 1.437 (4) | C5M—H116 | 0.9800 |
O5H—C1H | 1.412 (4) | C6I—H14A | 0.9700 |
O5H—C5H | 1.442 (4) | C6I—H14B | 0.9700 |
O3D—C3D | 1.432 (3) | C2B—H16 | 0.9800 |
O3D—H88 | 0.8200 | C1O—H126 | 0.9800 |
O2D—C2D | 1.420 (4) | C3N—C2N | 1.511 (5) |
O2D—H87 | 0.8200 | C3N—H121 | 0.9800 |
O5P—C1P | 1.411 (4) | C4J—C3J | 1.511 (4) |
O5P—C5P | 1.447 (4) | C4J—C5J | 1.536 (5) |
O4O—C1N | 1.407 (4) | C4J—H91 | 0.9800 |
O4O—C4O | 1.436 (4) | C3J—C2J | 1.525 (5) |
O3M—C3M | 1.422 (4) | C3J—H92 | 0.9800 |
O3M—H165 | 0.8200 | C4A—C5A | 1.511 (5) |
O6G—C6G | 1.426 (4) | C4A—H25 | 0.9800 |
O6G—H65 | 0.8200 | C2N—H120 | 0.9800 |
O5I—C1I | 1.403 (4) | C2J—C1J | 1.524 (5) |
O5I—C5I | 1.430 (4) | C2J—H93 | 0.9800 |
O3P—C3P | 1.422 (3) | C4F—C3F | 1.512 (5) |
O3P—H153 | 0.8200 | C4F—C5F | 1.533 (5) |
O2B—C2B | 1.429 (3) | C4F—H44 | 0.9800 |
O2B—H80 | 0.82 (6) | C2I—H143 | 0.9800 |
O4N—C4N | 1.415 (4) | C5H—C6H | 1.507 (5) |
O4N—C1M | 1.425 (4) | C5H—H33 | 0.9800 |
O4D—C1E | 1.405 (4) | C5G—H40 | 0.9800 |
O4D—C4D | 1.433 (4) | C6B—H77A | 0.9700 |
O2L—C2L | 1.413 (4) | C6B—H77B | 0.9700 |
O2L—H169 | 0.8200 | C1J—H94 | 0.9800 |
O5N—C1N | 1.413 (4) | C5D—C6D | 1.508 (5) |
O5N—C5N | 1.442 (4) | C5D—H5 | 0.9800 |
O5A—C1A | 1.412 (4) | C6L—H16A | 0.9700 |
O5A—C5A | 1.433 (4) | C6L—H16B | 0.9700 |
O2C—C2C | 1.425 (3) | C1F—C2F | 1.530 (6) |
O2C—H84 | 0.8200 | C1F—H47 | 0.9800 |
O1W—H18A | 0.8592 | C5K—C6K1 | 1.51 (2) |
O1W—H18B | 0.8584 | C5K—C6K2 | 1.54 (3) |
O5M—C1M | 1.397 (4) | C5K—H102 | 0.9800 |
O5M—C5M | 1.425 (4) | C6F—C5F | 1.507 (5) |
O2H—C2H | 1.424 (4) | C6F—H60A | 0.9700 |
O2H—H71 | 0.8200 | C6F—H60B | 0.9700 |
O5G—C1G | 1.399 (4) | C6C—H81A | 0.9700 |
O5G—C5G | 1.438 (4) | C6C—H81B | 0.9700 |
O6I—C6I | 1.422 (4) | C3H—H31 | 0.9800 |
O6I—H148 | 0.8200 | C6O—H15A | 0.9700 |
O4E—C1F | 1.404 (4) | C6O—H15B | 0.9700 |
O4E—C4E | 1.433 (4) | C1M—H112 | 0.9800 |
O2I—C2I | 1.419 (4) | C2A—C1A | 1.535 (4) |
O2I—H149 | 0.8200 | C2A—H23 | 0.9800 |
O3J—C3J | 1.405 (4) | C1A—H22 | 0.9800 |
O3J—H176 | 0.8200 | C6M—H16C | 0.9700 |
O5F—C1F | 1.406 (5) | C6M—H16D | 0.9700 |
O5F—C5F | 1.439 (4) | C1G—C2G | 1.517 (4) |
O2A—C2A | 1.421 (4) | C1G—H36 | 0.9800 |
O2A—H73 | 0.8200 | C2G—H37 | 0.9800 |
O2N—C2N | 1.427 (4) | C5F—H43 | 0.9800 |
O2N—H162 | 0.8200 | C5N—C6N | 1.523 (5) |
O6L—C6L | 1.412 (5) | C5N—H123 | 0.9800 |
O6L—H168 | 0.8200 | C5A—C6A1 | 1.519 (14) |
O6C—C6C | 1.410 (4) | C5A—C6A2 | 1.581 (15) |
O6C—H82 | 0.8200 | C5A—H26 | 0.9800 |
O3K—C3K | 1.439 (4) | C5A—H26A | 0.9800 |
O3I—C3I | 1.433 (4) | C6P—H15C | 0.9700 |
O3I—H150 | 0.8200 | C6P—H15D | 0.9700 |
O6F—C6F | 1.422 (5) | C1E—C2E | 1.539 (6) |
O6F—H61 | 0.8200 | C1E—H50 | 0.9800 |
O2G—C2G | 1.408 (4) | C3F—C2F | 1.525 (5) |
O2G—H66 | 0.8200 | C3F—H45 | 0.9800 |
O11W—H18C | 0.8655 | C4E—C3E | 1.512 (6) |
O11W—H18D | 0.8649 | C4E—C5E | 1.521 (6) |
O2W—H17A | 0.8696 | C4E—H53 | 0.9800 |
O2W—H17B | 0.8698 | C3E—C2E | 1.515 (5) |
O2J—C2J | 1.410 (4) | C3E—H52 | 0.9800 |
O2J—H174 | 0.859 (12) | C2E—H51 | 0.9800 |
O6O—C6O | 1.419 (5) | O6H1—C6H | 1.484 (11) |
O6O—H156 | 0.8200 | O6H1—H69A | 0.8200 |
O6M—C6M | 1.419 (5) | O6H2—C6H | 1.382 (10) |
O6M—H164 | 0.8200 | O6H2—H69B | 0.8200 |
O3N—C3N | 1.428 (4) | O6N—C6N | 1.380 (6) |
O3N—H161 | 0.8200 | O6N—H160 | 0.8200 |
O2M—C2M | 1.415 (4) | C6H—H68A | 0.9700 |
O2M—H166 | 0.8200 | C6H—H68B | 0.9700 |
O6B—C6B | 1.420 (4) | C6H—H68C | 0.9700 |
O6B—H78 | 0.8200 | C6H—H68D | 0.9700 |
O3F—C3F | 1.424 (5) | C5E—C6E2 | 1.478 (14) |
O3F—H63 | 0.8200 | C5E—C6E1 | 1.553 (15) |
O5J—C1J | 1.414 (4) | C2F—H46 | 0.9800 |
O5J—C5J | 1.438 (7) | C6D—H85A | 0.9700 |
O3E—C3E | 1.434 (5) | C6D—H85B | 0.9700 |
O3E—H59 | 0.8200 | O6J2—C6J | 1.370 (7) |
O5E—C1E | 1.422 (5) | O6J2—H96 | 0.8200 |
O5E—C5E | 1.447 (5) | C5J—C6J | 1.534 (7) |
O2E—C2E | 1.397 (6) | C5J—H90 | 0.9800 |
O2E—H57 | 0.8200 | C6N—H15E | 0.9700 |
O6D—C6D | 1.402 (7) | C6N—H15F | 0.9700 |
O6D—H86 | 0.8200 | C6A2—O6A2 | 1.498 (17) |
O2F—C2F | 1.430 (5) | C6A2—H74A | 0.9700 |
O2F—H62 | 0.8200 | C6A2—H74B | 0.9700 |
O6P—C6P | 1.424 (7) | O6A2—H76B | 1.19 (18) |
O6P—H152 | 0.8200 | O6A1—C6A1 | 1.382 (14) |
C3O—C4O | 1.510 (4) | O6A1—H76A | 0.8200 |
C3O—C2O | 1.514 (4) | C6A1—H74C | 0.9700 |
C3O—H128 | 0.9800 | C6A1—H74D | 0.9700 |
C2L—C3L | 1.519 (4) | C6J—O6J1 | 1.465 (8) |
C2L—C1L | 1.524 (4) | C6J—H95A | 0.9700 |
C2L—H108 | 0.9800 | C6J—H95B | 0.9700 |
C1K—C2K | 1.525 (4) | C6J—H95C | 0.9700 |
C1K—H98 | 0.9800 | C6J—H95D | 0.9700 |
C4B—C5B | 1.525 (4) | O6E1—C6E1 | 1.343 (17) |
C4B—C3B | 1.532 (4) | O6E1—H3A | 0.8200 |
C4B—H18 | 0.9800 | C6E1—H58A | 0.9700 |
C1L—H109 | 0.9800 | C6E1—H58B | 0.9700 |
C1B—C2B | 1.545 (4) | O6E2—C6E2 | 1.462 (15) |
C1B—H15 | 0.9800 | O6E2—H3B | 0.8200 |
C5I—C6I | 1.503 (4) | C6E2—H58C | 0.9700 |
C5I—C4I | 1.532 (4) | C6E2—H58D | 0.9700 |
C5I—H140 | 0.9800 | O3W—H2WA | 0.8510 |
C1H—C2H | 1.522 (4) | O3W—H2WB | 0.8500 |
C1H—H29 | 0.9800 | O5W—H3WA | 0.8509 |
C2K—C3K | 1.520 (4) | O5W—H3WB | 0.8493 |
C2K—H99 | 0.9800 | O4W—H4WA | 0.8485 |
C3M—C4M | 1.508 (4) | O4W—H4WB | 0.8501 |
C3M—C2M | 1.531 (5) | O6W—H5WA | 0.8485 |
C3M—H114 | 0.9800 | O6W—H5WB | 0.8513 |
C4K—C3K | 1.523 (4) | O9W—H6WA | 0.8516 |
C4K—C5K | 1.530 (4) | O9W—H6WB | 0.8492 |
C4K—H101 | 0.9800 | O7W—H7WA | 0.8500 |
C4L—C3L | 1.514 (4) | O7W—H7WB | 0.8500 |
C4L—C5L | 1.528 (4) | O8W—H8WA | 0.8304 |
C4L—H106 | 0.9800 | O8W—H8WB | 0.8507 |
C4C—C5C | 1.527 (4) | O6K1—C6K1 | 1.416 (8) |
C4C—C3C | 1.535 (4) | O6K1—H1D | 0.8200 |
C4C—H11 | 0.9800 | C6K1—H6A | 0.9700 |
C1I—C2I | 1.529 (4) | C6K1—H6B | 0.9700 |
C1I—H144 | 0.9800 | O10W—H0AA | 0.8505 |
C5L—C6L | 1.523 (4) | O10W—H0AB | 0.8498 |
C5L—H105 | 0.9800 | O6J1—H96A | 0.8200 |
C3L—H107 | 0.9800 | O6K2—C6K2 | 1.414 (9) |
C1D—C2D | 1.531 (4) | O6K2—H1E | 0.8200 |
C1D—H1 | 0.9800 | C6K2—H6AA | 0.9700 |
C5B—C6B | 1.520 (4) | C6K2—H6AB | 0.9700 |
O2W—Li1—O1W | 107.3 (3) | C2D—C3D—H3 | 109.7 |
O2W—Li1—O2I | 106.3 (3) | O3I—C3I—C4I | 108.3 (3) |
O1W—Li1—O2I | 121.0 (3) | O3I—C3I—C2I | 110.6 (3) |
O2W—Li1—O3A | 118.8 (3) | C4I—C3I—C2I | 108.6 (3) |
O1W—Li1—O3A | 100.1 (3) | O3I—C3I—H142 | 109.7 |
O2I—Li1—O3A | 104.3 (3) | C4I—C3I—H142 | 109.7 |
O2W—Li1—H17B | 20.4 | C2I—C3I—H142 | 109.7 |
O1W—Li1—H17B | 121.9 | O2M—C2M—C1M | 111.2 (3) |
O2I—Li1—H17B | 105.4 | O2M—C2M—C3M | 112.3 (3) |
O3A—Li1—H17B | 100.2 | C1M—C2M—C3M | 111.6 (3) |
O2J—Li2—O11W | 107.0 (4) | O2M—C2M—H113 | 107.2 |
O2J—Li2—O3Ei | 119.8 (4) | C1M—C2M—H113 | 107.2 |
O11W—Li2—O3Ei | 114.8 (4) | C3M—C2M—H113 | 107.2 |
O2J—Li2—O3K | 98.3 (4) | O4O—C1N—O5N | 112.0 (3) |
O11W—Li2—O3K | 98.1 (3) | O4O—C1N—C2N | 107.9 (3) |
O3Ei—Li2—O3K | 115.7 (4) | O5N—C1N—C2N | 109.8 (2) |
C1H—O4G—C4G | 117.4 (2) | O4O—C1N—H119 | 109.0 |
C1C—O4B—C4B | 118.8 (2) | O5N—C1N—H119 | 109.0 |
C1P—O4I—C4I | 116.5 (2) | C2N—C1N—H119 | 109.0 |
C1L—O5L—C5L | 115.5 (2) | O5M—C5M—C6M | 102.5 (3) |
C1L—O4M—C4M | 116.5 (2) | O5M—C5M—C4M | 110.9 (3) |
C1D—O5D—C5D | 116.5 (2) | C6M—C5M—C4M | 111.3 (3) |
C1D—O4C—C4C | 115.8 (2) | O5M—C5M—H116 | 110.6 |
C1K—O4L—C4L | 118.0 (2) | C6M—C5M—H116 | 110.6 |
C2K—O2K—H171 | 109.5 | C4M—C5M—H116 | 110.6 |
C1B—O5B—C5B | 113.8 (2) | O6I—C6I—C5I | 111.2 (3) |
C1O—O4P—C4P | 115.8 (2) | O6I—C6I—H14A | 109.4 |
C2P—O2P—H154 | 109.5 | C5I—C6I—H14A | 109.4 |
C3B—O3B—H79 | 109.5 | O6I—C6I—H14B | 109.4 |
C3C—O3C—H83 | 109.5 | C5I—C6I—H14B | 109.4 |
C1C—O5C—C5C | 113.6 (2) | H14A—C6I—H14B | 108.0 |
C1A—O4H—C4H | 116.0 (2) | O2B—C2B—C3B | 111.8 (2) |
C4F—O4F—C1G | 117.5 (3) | O2B—C2B—C1B | 109.6 (2) |
C1B—O4A—C4A | 116.1 (2) | C3B—C2B—C1B | 112.2 (2) |
C3L—O3L—H170 | 109.5 | O2B—C2B—H16 | 107.7 |
C1O—O5O—C5O | 115.0 (2) | C3B—C2B—H16 | 107.7 |
C1K—O5K—C5K | 113.6 (2) | C1B—C2B—H16 | 107.7 |
C1I—O4J—C4J | 116.3 (2) | O5O—C1O—O4P | 111.7 (2) |
C3A—O3A—Li1 | 125.3 (2) | O5O—C1O—C2O | 111.4 (2) |
C3H—O3H—H70 | 109.5 | O4P—C1O—C2O | 109.6 (2) |
C3O—O3O—H157 | 109.5 | O5O—C1O—H126 | 108.0 |
C2O—O2O—H158 | 109.5 | O4P—C1O—H126 | 108.0 |
C3G—O3G—H67 | 109.5 | C2O—C1O—H126 | 108.0 |
C1J—O4K—C4K | 116.9 (3) | O3N—C3N—C2N | 114.5 (3) |
C1H—O5H—C5H | 114.3 (2) | O3N—C3N—C4N | 108.9 (3) |
C3D—O3D—H88 | 109.5 | C2N—C3N—C4N | 109.7 (3) |
C2D—O2D—H87 | 109.5 | O3N—C3N—H121 | 107.9 |
C1P—O5P—C5P | 113.5 (2) | C2N—C3N—H121 | 107.9 |
C1N—O4O—C4O | 119.1 (2) | C4N—C3N—H121 | 107.9 |
C3M—O3M—H165 | 109.5 | O4J—C4J—C3J | 108.1 (3) |
C6G—O6G—H65 | 109.5 | O4J—C4J—C5J | 110.1 (4) |
C1I—O5I—C5I | 115.4 (2) | C3J—C4J—C5J | 109.7 (3) |
C3P—O3P—H153 | 109.5 | O4J—C4J—H91 | 109.7 |
C2B—O2B—H80 | 109.5 | C3J—C4J—H91 | 109.7 |
C4N—O4N—C1M | 116.3 (2) | C5J—C4J—H91 | 109.7 |
C1E—O4D—C4D | 117.9 (2) | O3J—C3J—C4J | 110.2 (3) |
C2L—O2L—H169 | 109.5 | O3J—C3J—C2J | 112.7 (3) |
C1N—O5N—C5N | 113.2 (2) | C4J—C3J—C2J | 107.0 (3) |
C1A—O5A—C5A | 114.6 (2) | O3J—C3J—H92 | 108.9 |
C2C—O2C—H84 | 109.5 | C4J—C3J—H92 | 108.9 |
Li1—O1W—H18A | 110.6 | C2J—C3J—H92 | 108.9 |
Li1—O1W—H18B | 109.8 | O4A—C4A—C5A | 110.8 (3) |
H18A—O1W—H18B | 103.8 | O4A—C4A—C3A | 106.8 (2) |
C1M—O5M—C5M | 116.6 (2) | C5A—C4A—C3A | 110.0 (2) |
C2H—O2H—H71 | 109.5 | O4A—C4A—H25 | 109.7 |
C1G—O5G—C5G | 113.0 (2) | C5A—C4A—H25 | 109.7 |
C6I—O6I—H148 | 109.5 | C3A—C4A—H25 | 109.7 |
C1F—O4E—C4E | 118.5 (3) | O2N—C2N—C3N | 111.6 (3) |
C2I—O2I—Li1 | 121.0 (3) | O2N—C2N—C1N | 109.3 (3) |
C2I—O2I—H149 | 109.5 | C3N—C2N—C1N | 109.8 (3) |
Li1—O2I—H149 | 129.5 | O2N—C2N—H120 | 108.7 |
C3J—O3J—H176 | 109.5 | C3N—C2N—H120 | 108.7 |
C1F—O5F—C5F | 113.6 (3) | C1N—C2N—H120 | 108.7 |
C2A—O2A—H73 | 109.5 | O2J—C2J—C1J | 109.3 (3) |
C2N—O2N—H162 | 109.5 | O2J—C2J—C3J | 112.6 (3) |
C6L—O6L—H168 | 109.5 | C1J—C2J—C3J | 112.2 (3) |
C6C—O6C—H82 | 109.5 | O2J—C2J—H93 | 107.5 |
C3K—O3K—Li2 | 127.0 (3) | C1J—C2J—H93 | 107.5 |
C3I—O3I—H150 | 109.5 | C3J—C2J—H93 | 107.5 |
C6F—O6F—H61 | 109.5 | O4F—C4F—C3F | 106.3 (3) |
C2G—O2G—H66 | 109.5 | O4F—C4F—C5F | 110.7 (3) |
Li2—O11W—H18C | 110.8 | C3F—C4F—C5F | 110.1 (3) |
Li2—O11W—H18D | 109.9 | O4F—C4F—H44 | 109.9 |
H18C—O11W—H18D | 103.5 | C3F—C4F—H44 | 109.9 |
Li1—O2W—H17A | 111.1 | C5F—C4F—H44 | 109.9 |
Li1—O2W—H17B | 110.4 | O2I—C2I—C3I | 112.0 (3) |
H17A—O2W—H17B | 103.2 | O2I—C2I—C1I | 111.0 (3) |
C2J—O2J—Li2 | 132.0 (3) | C3I—C2I—C1I | 109.9 (3) |
C2J—O2J—H174 | 108.9 (17) | O2I—C2I—H143 | 107.9 |
Li2—O2J—H174 | 116.0 (17) | C3I—C2I—H143 | 107.9 |
C6O—O6O—H156 | 109.5 | C1I—C2I—H143 | 107.9 |
C6M—O6M—H164 | 109.5 | O5H—C5H—C6H | 107.5 (3) |
C3N—O3N—H161 | 109.5 | O5H—C5H—C4H | 109.0 (3) |
C2M—O2M—H166 | 109.5 | C6H—C5H—C4H | 113.1 (3) |
C6B—O6B—H78 | 109.5 | O5H—C5H—H33 | 109.1 |
C3F—O3F—H63 | 109.5 | C6H—C5H—H33 | 109.1 |
C1J—O5J—C5J | 115.0 (3) | C4H—C5H—H33 | 109.1 |
C3E—O3E—Li2ii | 132.2 (4) | O5G—C5G—C6G | 106.3 (2) |
C3E—O3E—H59 | 109.5 | O5G—C5G—C4G | 109.6 (2) |
Li2ii—O3E—H59 | 115.1 | C6G—C5G—C4G | 113.4 (3) |
C1E—O5E—C5E | 113.6 (3) | O5G—C5G—H40 | 109.1 |
C2E—O2E—H57 | 109.5 | C6G—C5G—H40 | 109.1 |
C6D—O6D—H86 | 109.5 | C4G—C5G—H40 | 109.1 |
C2F—O2F—H62 | 109.5 | O6B—C6B—C5B | 110.9 (3) |
C6P—O6P—H152 | 109.5 | O6B—C6B—H77A | 109.5 |
O3O—C3O—C4O | 110.9 (2) | C5B—C6B—H77A | 109.5 |
O3O—C3O—C2O | 107.5 (2) | O6B—C6B—H77B | 109.5 |
C4O—C3O—C2O | 110.5 (2) | C5B—C6B—H77B | 109.5 |
O3O—C3O—H128 | 109.3 | H77A—C6B—H77B | 108.0 |
C4O—C3O—H128 | 109.3 | O4K—C1J—O5J | 110.6 (3) |
C2O—C3O—H128 | 109.3 | O4K—C1J—C2J | 109.4 (3) |
O2L—C2L—C3L | 112.2 (2) | O5J—C1J—C2J | 109.1 (3) |
O2L—C2L—C1L | 111.1 (2) | O4K—C1J—H94 | 109.3 |
C3L—C2L—C1L | 111.3 (2) | O5J—C1J—H94 | 109.3 |
O2L—C2L—H108 | 107.3 | C2J—C1J—H94 | 109.3 |
C3L—C2L—H108 | 107.3 | O5D—C5D—C6D | 105.7 (3) |
C1L—C2L—H108 | 107.3 | O5D—C5D—C4D | 108.6 (2) |
O4L—C1K—O5K | 111.4 (2) | C6D—C5D—C4D | 112.9 (3) |
O4L—C1K—C2K | 108.8 (2) | O5D—C5D—H5 | 109.8 |
O5K—C1K—C2K | 109.4 (2) | C6D—C5D—H5 | 109.8 |
O4L—C1K—H98 | 109.1 | C4D—C5D—H5 | 109.8 |
O5K—C1K—H98 | 109.1 | O6L—C6L—C5L | 112.4 (3) |
C2K—C1K—H98 | 109.1 | O6L—C6L—H16A | 109.1 |
O4B—C4B—C5B | 108.3 (2) | C5L—C6L—H16A | 109.1 |
O4B—C4B—C3B | 105.4 (2) | O6L—C6L—H16B | 109.1 |
C5B—C4B—C3B | 112.2 (2) | C5L—C6L—H16B | 109.1 |
O4B—C4B—H18 | 110.3 | H16A—C6L—H16B | 107.8 |
C5B—C4B—H18 | 110.3 | O4E—C1F—O5F | 110.1 (3) |
C3B—C4B—H18 | 110.3 | O4E—C1F—C2F | 108.7 (3) |
O5L—C1L—O4M | 111.6 (2) | O5F—C1F—C2F | 111.4 (3) |
O5L—C1L—C2L | 111.1 (2) | O4E—C1F—H47 | 108.9 |
O4M—C1L—C2L | 108.6 (2) | O5F—C1F—H47 | 108.9 |
O5L—C1L—H109 | 108.5 | C2F—C1F—H47 | 108.9 |
O4M—C1L—H109 | 108.5 | O5K—C5K—C6K1 | 109.8 (10) |
C2L—C1L—H109 | 108.5 | O5K—C5K—C4K | 109.0 (3) |
O4A—C1B—O5B | 110.4 (2) | C6K1—C5K—C4K | 115.0 (7) |
O4A—C1B—C2B | 109.6 (2) | O5K—C5K—C6K2 | 99.9 (11) |
O5B—C1B—C2B | 109.7 (2) | C4K—C5K—C6K2 | 108.8 (7) |
O4A—C1B—H15 | 109.0 | O5K—C5K—H102 | 112.8 |
O5B—C1B—H15 | 109.0 | C4K—C5K—H102 | 112.8 |
C2B—C1B—H15 | 109.0 | C6K2—C5K—H102 | 112.8 |
O5I—C5I—C6I | 106.2 (2) | O6F—C6F—C5F | 112.9 (3) |
O5I—C5I—C4I | 110.1 (2) | O6F—C6F—H60A | 109.0 |
C6I—C5I—C4I | 113.2 (3) | C5F—C6F—H60A | 109.0 |
O5I—C5I—H140 | 109.1 | O6F—C6F—H60B | 109.0 |
C6I—C5I—H140 | 109.1 | C5F—C6F—H60B | 109.0 |
C4I—C5I—H140 | 109.1 | H60A—C6F—H60B | 107.8 |
O5H—C1H—O4G | 111.7 (2) | O6C—C6C—C5C | 110.9 (3) |
O5H—C1H—C2H | 110.4 (3) | O6C—C6C—H81A | 109.5 |
O4G—C1H—C2H | 108.2 (2) | C5C—C6C—H81A | 109.5 |
O5H—C1H—H29 | 108.8 | O6C—C6C—H81B | 109.5 |
O4G—C1H—H29 | 108.8 | C5C—C6C—H81B | 109.5 |
C2H—C1H—H29 | 108.8 | H81A—C6C—H81B | 108.0 |
O2K—C2K—C3K | 112.2 (2) | O3H—C3H—C2H | 109.7 (2) |
O2K—C2K—C1K | 109.2 (2) | O3H—C3H—C4H | 111.4 (2) |
C3K—C2K—C1K | 111.7 (2) | C2H—C3H—C4H | 107.4 (2) |
O2K—C2K—H99 | 107.9 | O3H—C3H—H31 | 109.4 |
C3K—C2K—H99 | 107.9 | C2H—C3H—H31 | 109.4 |
C1K—C2K—H99 | 107.9 | C4H—C3H—H31 | 109.4 |
O3M—C3M—C4M | 107.6 (2) | O6O—C6O—C5O | 112.1 (3) |
O3M—C3M—C2M | 110.8 (3) | O6O—C6O—H15A | 109.2 |
C4M—C3M—C2M | 108.0 (2) | C5O—C6O—H15A | 109.2 |
O3M—C3M—H114 | 110.1 | O6O—C6O—H15B | 109.2 |
C4M—C3M—H114 | 110.1 | C5O—C6O—H15B | 109.2 |
C2M—C3M—H114 | 110.1 | H15A—C6O—H15B | 107.9 |
O4K—C4K—C3K | 106.8 (2) | O5M—C1M—O4N | 110.6 (3) |
O4K—C4K—C5K | 110.3 (3) | O5M—C1M—C2M | 111.6 (3) |
C3K—C4K—C5K | 111.1 (2) | O4N—C1M—C2M | 108.7 (3) |
O4K—C4K—H101 | 109.5 | O5M—C1M—H112 | 108.6 |
C3K—C4K—H101 | 109.5 | O4N—C1M—H112 | 108.6 |
C5K—C4K—H101 | 109.5 | C2M—C1M—H112 | 108.6 |
O4L—C4L—C3L | 107.7 (2) | O2A—C2A—C3A | 109.2 (2) |
O4L—C4L—C5L | 108.6 (2) | O2A—C2A—C1A | 111.5 (2) |
C3L—C4L—C5L | 110.8 (3) | C3A—C2A—C1A | 111.6 (3) |
O4L—C4L—H106 | 109.9 | O2A—C2A—H23 | 108.2 |
C3L—C4L—H106 | 109.9 | C3A—C2A—H23 | 108.2 |
C5L—C4L—H106 | 109.9 | C1A—C2A—H23 | 108.2 |
O4C—C4C—C5C | 110.5 (2) | O5A—C1A—O4H | 110.3 (3) |
O4C—C4C—C3C | 108.2 (2) | O5A—C1A—C2A | 111.2 (2) |
C5C—C4C—C3C | 110.8 (2) | O4H—C1A—C2A | 110.2 (2) |
O4C—C4C—H11 | 109.1 | O5A—C1A—H22 | 108.4 |
C5C—C4C—H11 | 109.1 | O4H—C1A—H22 | 108.4 |
C3C—C4C—H11 | 109.1 | C2A—C1A—H22 | 108.4 |
O5I—C1I—O4J | 110.7 (2) | O6M—C6M—C5M | 110.2 (3) |
O5I—C1I—C2I | 110.9 (3) | O6M—C6M—H16C | 109.6 |
O4J—C1I—C2I | 109.0 (3) | C5M—C6M—H16C | 109.6 |
O5I—C1I—H144 | 108.7 | O6M—C6M—H16D | 109.6 |
O4J—C1I—H144 | 108.7 | C5M—C6M—H16D | 109.6 |
C2I—C1I—H144 | 108.7 | H16C—C6M—H16D | 108.1 |
O5L—C5L—C6L | 105.2 (2) | O5G—C1G—O4F | 109.4 (2) |
O5L—C5L—C4L | 109.9 (2) | O5G—C1G—C2G | 111.5 (3) |
C6L—C5L—C4L | 113.8 (3) | O4F—C1G—C2G | 108.5 (3) |
O5L—C5L—H105 | 109.3 | O5G—C1G—H36 | 109.1 |
C6L—C5L—H105 | 109.3 | O4F—C1G—H36 | 109.1 |
C4L—C5L—H105 | 109.3 | C2G—C1G—H36 | 109.1 |
O3L—C3L—C4L | 110.4 (2) | O2G—C2G—C1G | 109.6 (3) |
O3L—C3L—C2L | 108.5 (2) | O2G—C2G—C3G | 111.7 (3) |
C4L—C3L—C2L | 110.2 (2) | C1G—C2G—C3G | 109.4 (3) |
O3L—C3L—H107 | 109.3 | O2G—C2G—H37 | 108.7 |
C4L—C3L—H107 | 109.3 | C1G—C2G—H37 | 108.7 |
C2L—C3L—H107 | 109.3 | C3G—C2G—H37 | 108.7 |
O5D—C1D—O4C | 111.5 (2) | O5F—C5F—C6F | 109.6 (3) |
O5D—C1D—C2D | 111.0 (2) | O5F—C5F—C4F | 106.9 (3) |
O4C—C1D—C2D | 108.3 (2) | C6F—C5F—C4F | 115.4 (3) |
O5D—C1D—H1 | 108.7 | O5F—C5F—H43 | 108.2 |
O4C—C1D—H1 | 108.7 | C6F—C5F—H43 | 108.2 |
C2D—C1D—H1 | 108.7 | C4F—C5F—H43 | 108.2 |
O5B—C5B—C6B | 106.7 (2) | O5N—C5N—C6N | 105.5 (3) |
O5B—C5B—C4B | 109.4 (2) | O5N—C5N—C4N | 109.3 (3) |
C6B—C5B—C4B | 112.2 (3) | C6N—C5N—C4N | 111.9 (3) |
O5B—C5B—H19 | 109.5 | O5N—C5N—H123 | 110.0 |
C6B—C5B—H19 | 109.5 | C6N—C5N—H123 | 110.0 |
C4B—C5B—H19 | 109.5 | C4N—C5N—H123 | 110.0 |
O4O—C4O—C3O | 106.0 (2) | O5A—C5A—C4A | 107.8 (3) |
O4O—C4O—C5O | 110.4 (2) | O5A—C5A—C6A1 | 112.0 (6) |
C3O—C4O—C5O | 111.4 (2) | C4A—C5A—C6A1 | 117.7 (6) |
O4O—C4O—H129 | 109.7 | O5A—C5A—C6A2 | 100.6 (6) |
C3O—C4O—H129 | 109.7 | C4A—C5A—C6A2 | 107.4 (6) |
C5O—C4O—H129 | 109.7 | O5A—C5A—H26 | 113.4 |
O3B—C3B—C2B | 111.0 (2) | C4A—C5A—H26 | 113.4 |
O3B—C3B—C4B | 110.4 (2) | C6A2—C5A—H26 | 113.4 |
C2B—C3B—C4B | 110.8 (2) | O5A—C5A—H26A | 106.2 |
O3B—C3B—H17 | 108.2 | C4A—C5A—H26A | 106.2 |
C2B—C3B—H17 | 108.2 | C6A1—C5A—H26A | 106.2 |
C4B—C3B—H17 | 108.2 | O6P—C6P—C5P | 110.2 (4) |
O3K—C3K—C2K | 108.7 (2) | O6P—C6P—H15C | 109.6 |
O3K—C3K—C4K | 110.7 (2) | C5P—C6P—H15C | 109.6 |
C2K—C3K—C4K | 110.5 (2) | O6P—C6P—H15D | 109.6 |
O3K—C3K—H100 | 109.0 | C5P—C6P—H15D | 109.6 |
C2K—C3K—H100 | 109.0 | H15C—C6P—H15D | 108.1 |
C4K—C3K—H100 | 109.0 | O4D—C1E—O5E | 110.3 (3) |
O4I—C4I—C3I | 106.8 (2) | O4D—C1E—C2E | 109.6 (3) |
O4I—C4I—C5I | 109.9 (2) | O5E—C1E—C2E | 111.4 (3) |
C3I—C4I—C5I | 110.4 (3) | O4D—C1E—H50 | 108.5 |
O4I—C4I—H141 | 109.9 | O5E—C1E—H50 | 108.5 |
C3I—C4I—H141 | 109.9 | C2E—C1E—H50 | 108.5 |
C5I—C4I—H141 | 109.9 | O3F—C3F—C4F | 110.2 (3) |
O4H—C4H—C5H | 111.0 (3) | O3F—C3F—C2F | 109.8 (3) |
O4H—C4H—C3H | 108.2 (2) | C4F—C3F—C2F | 109.9 (3) |
C5H—C4H—C3H | 109.9 (3) | O3F—C3F—H45 | 109.0 |
O4H—C4H—H32 | 109.2 | C4F—C3F—H45 | 109.0 |
C5H—C4H—H32 | 109.2 | C2F—C3F—H45 | 109.0 |
C3H—C4H—H32 | 109.2 | O4E—C4E—C3E | 107.1 (3) |
O5O—C5O—C6O | 105.0 (3) | O4E—C4E—C5E | 107.9 (3) |
O5O—C5O—C4O | 109.9 (2) | C3E—C4E—C5E | 111.5 (3) |
C6O—C5O—C4O | 114.3 (3) | O4E—C4E—H53 | 110.1 |
O5O—C5O—H130 | 109.2 | C3E—C4E—H53 | 110.1 |
C6O—C5O—H130 | 109.2 | C5E—C4E—H53 | 110.1 |
C4O—C5O—H130 | 109.2 | O3E—C3E—C4E | 111.0 (3) |
O4P—C4P—C5P | 109.9 (2) | O3E—C3E—C2E | 108.4 (3) |
O4P—C4P—C3P | 108.2 (2) | C4E—C3E—C2E | 111.6 (4) |
C5P—C4P—C3P | 110.3 (2) | O3E—C3E—H52 | 108.6 |
O4P—C4P—H136 | 109.5 | C4E—C3E—H52 | 108.6 |
C5P—C4P—H136 | 109.5 | C2E—C3E—H52 | 108.6 |
C3P—C4P—H136 | 109.5 | O2E—C2E—C3E | 112.9 (4) |
O5C—C5C—C6C | 106.2 (3) | O2E—C2E—C1E | 107.5 (3) |
O5C—C5C—C4C | 108.5 (2) | C3E—C2E—C1E | 110.0 (3) |
C6C—C5C—C4C | 114.1 (3) | O2E—C2E—H51 | 108.8 |
O5C—C5C—H12 | 109.3 | C3E—C2E—H51 | 108.8 |
C6C—C5C—H12 | 109.3 | C1E—C2E—H51 | 108.8 |
C4C—C5C—H12 | 109.3 | C6H—O6H1—H69A | 109.5 |
O2D—C2D—C3D | 111.1 (2) | C6H—O6H2—H69B | 109.5 |
O2D—C2D—C1D | 112.1 (2) | C6N—O6N—H160 | 109.5 |
C3D—C2D—C1D | 111.5 (2) | O6H2—C6H—C5H | 112.3 (5) |
O2D—C2D—H2 | 107.3 | O6H1—C6H—C5H | 108.9 (5) |
C3D—C2D—H2 | 107.3 | O6H1—C6H—H68A | 109.9 |
C1D—C2D—H2 | 107.3 | C5H—C6H—H68A | 109.9 |
O5P—C1P—O4I | 110.6 (3) | O6H1—C6H—H68B | 109.9 |
O5P—C1P—C2P | 111.1 (3) | C5H—C6H—H68B | 109.9 |
O4I—C1P—C2P | 108.3 (2) | H68A—C6H—H68B | 108.3 |
O5P—C1P—H133 | 108.9 | O6H2—C6H—H68C | 109.1 |
O4I—C1P—H133 | 108.9 | C5H—C6H—H68C | 109.1 |
C2P—C1P—H133 | 108.9 | O6H2—C6H—H68D | 109.1 |
O2P—C2P—C3P | 110.5 (2) | C5H—C6H—H68D | 109.1 |
O2P—C2P—C1P | 110.9 (2) | H68C—C6H—H68D | 107.9 |
C3P—C2P—C1P | 111.7 (2) | O5E—C5E—C6E2 | 101.9 (7) |
O2P—C2P—H134 | 107.9 | O5E—C5E—C4E | 107.8 (4) |
C3P—C2P—H134 | 107.9 | C6E2—C5E—C4E | 106.7 (7) |
C1P—C2P—H134 | 107.9 | O5E—C5E—C6E1 | 112.6 (6) |
O4N—C4N—C5N | 111.4 (3) | C4E—C5E—C6E1 | 119.9 (7) |
O4N—C4N—C3N | 107.2 (3) | O2F—C2F—C3F | 112.2 (4) |
C5N—C4N—C3N | 111.4 (2) | O2F—C2F—C1F | 109.1 (3) |
O4N—C4N—H122 | 108.9 | C3F—C2F—C1F | 111.3 (3) |
C5N—C4N—H122 | 108.9 | O2F—C2F—H46 | 108.0 |
C3N—C4N—H122 | 108.9 | C3F—C2F—H46 | 108.0 |
O3C—C3C—C2C | 111.5 (2) | C1F—C2F—H46 | 108.0 |
O3C—C3C—C4C | 107.5 (2) | O6D—C6D—C5D | 111.8 (3) |
C2C—C3C—C4C | 108.4 (2) | O6D—C6D—H85A | 109.3 |
O3C—C3C—H10 | 109.8 | C5D—C6D—H85A | 109.3 |
C2C—C3C—H10 | 109.8 | O6D—C6D—H85B | 109.3 |
C4C—C3C—H10 | 109.8 | C5D—C6D—H85B | 109.3 |
O2C—C2C—C3C | 112.9 (2) | H85A—C6D—H85B | 107.9 |
O2C—C2C—C1C | 109.5 (2) | C6J—O6J2—H96 | 109.5 |
C3C—C2C—C1C | 110.4 (2) | O5J—C5J—C6J | 116.8 (4) |
O2C—C2C—H9 | 107.9 | O5J—C5J—C4J | 108.5 (5) |
C3C—C2C—H9 | 107.9 | C6J—C5J—C4J | 119.0 (4) |
C1C—C2C—H9 | 107.9 | O5J—C5J—H90 | 103.4 |
O3P—C3P—C2P | 108.8 (2) | C6J—C5J—H90 | 103.4 |
O3P—C3P—C4P | 111.0 (2) | C4J—C5J—H90 | 103.4 |
C2P—C3P—C4P | 110.0 (2) | O6N—C6N—C5N | 114.0 (4) |
O3P—C3P—H135 | 109.0 | O6N—C6N—H15E | 108.7 |
C2P—C3P—H135 | 109.0 | C5N—C6N—H15E | 108.7 |
C4P—C3P—H135 | 109.0 | O6N—C6N—H15F | 108.7 |
O4D—C4D—C3D | 108.0 (2) | C5N—C6N—H15F | 108.7 |
O4D—C4D—C5D | 110.1 (2) | H15E—C6N—H15F | 107.6 |
C3D—C4D—C5D | 109.4 (3) | O6A2—C6A2—C5A | 116.4 (10) |
O4D—C4D—H4 | 109.8 | O6A2—C6A2—H74A | 108.2 |
C3D—C4D—H4 | 109.8 | C5A—C6A2—H74A | 108.2 |
C5D—C4D—H4 | 109.8 | O6A2—C6A2—H74B | 108.2 |
O3A—C3A—C2A | 107.4 (2) | C5A—C6A2—H74B | 108.2 |
O3A—C3A—C4A | 110.4 (2) | H74A—C6A2—H74B | 107.3 |
C2A—C3A—C4A | 112.2 (2) | C6A2—O6A2—H76B | 109.5 |
O3A—C3A—H24 | 108.9 | C6A1—O6A1—H76A | 109.5 |
C2A—C3A—H24 | 108.9 | O6A1—C6A1—C5A | 115.2 (9) |
C4A—C3A—H24 | 108.9 | O6A1—C6A1—H74C | 108.5 |
O2H—C2H—C3H | 112.2 (2) | C5A—C6A1—H74C | 108.5 |
O2H—C2H—C1H | 111.8 (3) | O6A1—C6A1—H74D | 108.5 |
C3H—C2H—C1H | 109.2 (2) | C5A—C6A1—H74D | 108.5 |
O2H—C2H—H30 | 107.8 | H74C—C6A1—H74D | 107.5 |
C3H—C2H—H30 | 107.8 | O6J2—C6J—C5J | 91.1 (6) |
C1H—C2H—H30 | 107.8 | O6J1—C6J—C5J | 110.4 (7) |
O5P—C5P—C6P | 107.1 (3) | O6J2—C6J—H95A | 113.4 |
O5P—C5P—C4P | 107.8 (3) | C5J—C6J—H95A | 113.4 |
C6P—C5P—C4P | 112.7 (3) | O6J2—C6J—H95B | 113.4 |
O5P—C5P—H137 | 109.7 | C5J—C6J—H95B | 113.4 |
C6P—C5P—H137 | 109.7 | H95A—C6J—H95B | 110.7 |
C4P—C5P—H137 | 109.7 | O6J1—C6J—H95C | 109.6 |
O3G—C3G—C4G | 112.4 (2) | C5J—C6J—H95C | 109.6 |
O3G—C3G—C2G | 112.2 (2) | O6J1—C6J—H95D | 109.6 |
C4G—C3G—C2G | 109.2 (2) | C5J—C6J—H95D | 109.6 |
O3G—C3G—H38 | 107.6 | H95C—C6J—H95D | 108.1 |
C4G—C3G—H38 | 107.6 | C6E1—O6E1—H3A | 109.5 |
C2G—C3G—H38 | 107.6 | O6E1—C6E1—C5E | 111.2 (13) |
O4M—C4M—C3M | 109.1 (2) | O6E1—C6E1—H58A | 109.4 |
O4M—C4M—C5M | 111.1 (2) | C5E—C6E1—H58A | 109.4 |
C3M—C4M—C5M | 109.6 (2) | O6E1—C6E1—H58B | 109.4 |
O4M—C4M—H115 | 109.0 | C5E—C6E1—H58B | 109.4 |
C3M—C4M—H115 | 109.0 | H58A—C6E1—H58B | 108.0 |
C5M—C4M—H115 | 109.0 | C6E2—O6E2—H3B | 109.5 |
O4G—C4G—C3G | 106.7 (2) | O6E2—C6E2—C5E | 107.0 (10) |
O4G—C4G—C5G | 109.1 (2) | O6E2—C6E2—H58C | 110.3 |
C3G—C4G—C5G | 110.1 (2) | C5E—C6E2—H58C | 110.3 |
O4G—C4G—H39 | 110.3 | O6E2—C6E2—H58D | 110.3 |
C3G—C4G—H39 | 110.3 | C5E—C6E2—H58D | 110.3 |
C5G—C4G—H39 | 110.3 | H58C—C6E2—H58D | 108.6 |
O6G—C6G—C5G | 110.3 (3) | H2WA—O3W—H2WB | 104.6 |
O6G—C6G—H64A | 109.6 | H3WA—O5W—H3WB | 104.4 |
C5G—C6G—H64A | 109.6 | H4WA—O4W—H4WB | 104.7 |
O6G—C6G—H64B | 109.6 | H5WA—O6W—H5WB | 109.5 |
C5G—C6G—H64B | 109.6 | H6WA—O9W—H6WB | 104.4 |
H64A—C6G—H64B | 108.1 | H7WA—O7W—H7WB | 104.5 |
O2O—C2O—C3O | 112.8 (3) | H8WA—O8W—H8WB | 132.5 |
O2O—C2O—C1O | 109.6 (2) | C6K1—O6K1—H1D | 109.5 |
C3O—C2O—C1O | 110.4 (2) | O6K1—C6K1—C5K | 110.9 (16) |
O2O—C2O—H127 | 108.0 | O6K1—C6K1—H6A | 109.5 |
C3O—C2O—H127 | 108.0 | C5K—C6K1—H6A | 109.5 |
C1O—C2O—H127 | 108.0 | O6K1—C6K1—H6B | 109.5 |
O5C—C1C—O4B | 109.4 (2) | C5K—C6K1—H6B | 109.5 |
O5C—C1C—C2C | 110.3 (2) | H6A—C6K1—H6B | 108.1 |
O4B—C1C—C2C | 108.5 (2) | H0AA—O10W—H0AB | 104.4 |
O5C—C1C—H8 | 109.5 | C6J—O6J1—H96A | 109.5 |
O4B—C1C—H8 | 109.5 | C6K2—O6K2—H1E | 109.5 |
C2C—C1C—H8 | 109.5 | O6K2—C6K2—C5K | 113.2 (19) |
O3D—C3D—C4D | 110.3 (2) | O6K2—C6K2—H6AA | 108.9 |
O3D—C3D—C2D | 108.7 (2) | C5K—C6K2—H6AA | 108.9 |
C4D—C3D—C2D | 108.9 (2) | O6K2—C6K2—H6AB | 108.9 |
O3D—C3D—H3 | 109.7 | C5K—C6K2—H6AB | 108.9 |
C4D—C3D—H3 | 109.7 | H6AA—C6K2—H6AB | 107.7 |
C4L—O4L—C1K—O5K | 106.5 (3) | C5J—C4J—C3J—O3J | −178.8 (4) |
C4L—O4L—C1K—C2K | −132.8 (2) | O4J—C4J—C3J—C2J | 178.3 (3) |
C5K—O5K—C1K—O4L | 58.3 (3) | C5J—C4J—C3J—C2J | 58.3 (5) |
C5K—O5K—C1K—C2K | −62.0 (3) | C1B—O4A—C4A—C5A | −136.4 (3) |
C1C—O4B—C4B—C5B | −108.3 (3) | C1B—O4A—C4A—C3A | 103.8 (3) |
C1C—O4B—C4B—C3B | 131.4 (2) | O3A—C3A—C4A—O4A | −67.0 (3) |
C5L—O5L—C1L—O4M | 64.4 (3) | C2A—C3A—C4A—O4A | 173.2 (3) |
C5L—O5L—C1L—C2L | −57.0 (3) | O3A—C3A—C4A—C5A | 172.7 (3) |
C4M—O4M—C1L—O5L | 106.0 (3) | C2A—C3A—C4A—C5A | 52.9 (4) |
C4M—O4M—C1L—C2L | −131.2 (2) | O3N—C3N—C2N—O2N | 62.0 (4) |
O2L—C2L—C1L—O5L | 178.5 (2) | C4N—C3N—C2N—O2N | −175.3 (3) |
C3L—C2L—C1L—O5L | 52.6 (3) | O3N—C3N—C2N—C1N | −176.7 (3) |
O2L—C2L—C1L—O4M | 55.4 (3) | C4N—C3N—C2N—C1N | −53.9 (3) |
C3L—C2L—C1L—O4M | −70.5 (3) | O4O—C1N—C2N—O2N | 59.1 (3) |
C4A—O4A—C1B—O5B | 107.7 (3) | O5N—C1N—C2N—O2N | −178.6 (3) |
C4A—O4A—C1B—C2B | −131.4 (2) | O4O—C1N—C2N—C3N | −63.7 (3) |
C5B—O5B—C1B—O4A | 59.8 (3) | O5N—C1N—C2N—C3N | 58.6 (3) |
C5B—O5B—C1B—C2B | −61.0 (3) | Li2—O2J—C2J—C1J | −78.2 (5) |
C1I—O5I—C5I—C6I | 179.8 (3) | Li2—O2J—C2J—C3J | 47.2 (5) |
C1I—O5I—C5I—C4I | 56.9 (3) | O3J—C3J—C2J—O2J | 58.3 (3) |
C5H—O5H—C1H—O4G | 61.7 (3) | C4J—C3J—C2J—O2J | 179.6 (3) |
C5H—O5H—C1H—C2H | −58.7 (3) | O3J—C3J—C2J—C1J | −177.9 (3) |
C4G—O4G—C1H—O5H | 108.7 (3) | C4J—C3J—C2J—C1J | −56.6 (3) |
C4G—O4G—C1H—C2H | −129.6 (3) | C1G—O4F—C4F—C3F | 139.4 (3) |
O4L—C1K—C2K—O2K | 58.0 (3) | C1G—O4F—C4F—C5F | −100.9 (3) |
O5K—C1K—C2K—O2K | 179.9 (2) | Li1—O2I—C2I—C3I | −101.9 (3) |
O4L—C1K—C2K—C3K | −66.6 (3) | Li1—O2I—C2I—C1I | 134.9 (3) |
O5K—C1K—C2K—C3K | 55.3 (3) | O3I—C3I—C2I—O2I | 61.3 (3) |
C1J—O4K—C4K—C3K | 131.4 (3) | C4I—C3I—C2I—O2I | −179.9 (2) |
C1J—O4K—C4K—C5K | −107.8 (3) | O3I—C3I—C2I—C1I | −174.8 (3) |
C1K—O4L—C4L—C3L | 109.2 (3) | C4I—C3I—C2I—C1I | −56.0 (3) |
C1K—O4L—C4L—C5L | −130.7 (3) | O5I—C1I—C2I—O2I | −179.5 (3) |
C1D—O4C—C4C—C5C | −105.4 (3) | O4J—C1I—C2I—O2I | 58.3 (3) |
C1D—O4C—C4C—C3C | 133.2 (2) | O5I—C1I—C2I—C3I | 56.0 (3) |
C5I—O5I—C1I—O4J | 63.7 (3) | O4J—C1I—C2I—C3I | −66.2 (3) |
C5I—O5I—C1I—C2I | −57.5 (3) | C1H—O5H—C5H—C6H | −179.1 (3) |
C4J—O4J—C1I—O5I | 117.1 (3) | C1H—O5H—C5H—C4H | 58.1 (4) |
C4J—O4J—C1I—C2I | −120.6 (3) | O4H—C4H—C5H—O5H | −177.4 (2) |
C1L—O5L—C5L—C6L | −179.0 (3) | C3H—C4H—C5H—O5H | −57.7 (3) |
C1L—O5L—C5L—C4L | 58.2 (3) | O4H—C4H—C5H—C6H | 63.1 (4) |
O4L—C4L—C5L—O5L | −173.3 (2) | C3H—C4H—C5H—C6H | −177.2 (3) |
C3L—C4L—C5L—O5L | −55.2 (3) | C1G—O5G—C5G—C6G | −176.8 (2) |
O4L—C4L—C5L—C6L | 69.1 (3) | C1G—O5G—C5G—C4G | 60.2 (3) |
C3L—C4L—C5L—C6L | −172.8 (3) | O6G—C6G—C5G—O5G | −61.0 (3) |
O4L—C4L—C3L—O3L | −68.1 (3) | O6G—C6G—C5G—C4G | 59.6 (4) |
C5L—C4L—C3L—O3L | 173.3 (2) | O4G—C4G—C5G—O5G | −173.9 (2) |
O4L—C4L—C3L—C2L | 172.1 (2) | C3G—C4G—C5G—O5G | −57.1 (3) |
C5L—C4L—C3L—C2L | 53.5 (3) | O4G—C4G—C5G—C6G | 67.5 (3) |
O2L—C2L—C3L—O3L | 61.8 (3) | C3G—C4G—C5G—C6G | −175.7 (3) |
C1L—C2L—C3L—O3L | −172.9 (2) | O5B—C5B—C6B—O6B | 72.3 (4) |
O2L—C2L—C3L—C4L | −177.2 (3) | C4B—C5B—C6B—O6B | −167.9 (3) |
C1L—C2L—C3L—C4L | −52.0 (3) | C4K—O4K—C1J—O5J | 113.7 (3) |
C5D—O5D—C1D—O4C | 66.1 (3) | C4K—O4K—C1J—C2J | −126.2 (3) |
C5D—O5D—C1D—C2D | −54.7 (3) | C5J—O5J—C1J—O4K | 62.6 (5) |
C4C—O4C—C1D—O5D | 113.9 (3) | C5J—O5J—C1J—C2J | −57.8 (5) |
C4C—O4C—C1D—C2D | −123.7 (3) | O2J—C2J—C1J—O4K | 59.8 (4) |
C1B—O5B—C5B—C6B | −177.1 (3) | C3J—C2J—C1J—O4K | −65.9 (3) |
C1B—O5B—C5B—C4B | 61.3 (3) | O2J—C2J—C1J—O5J | −179.2 (3) |
O4B—C4B—C5B—O5B | −169.8 (2) | C3J—C2J—C1J—O5J | 55.2 (4) |
C3B—C4B—C5B—O5B | −54.0 (3) | C1D—O5D—C5D—C6D | −179.3 (3) |
O4B—C4B—C5B—C6B | 72.0 (3) | C1D—O5D—C5D—C4D | 59.2 (3) |
C3B—C4B—C5B—C6B | −172.1 (3) | O4D—C4D—C5D—O5D | −177.8 (2) |
C1N—O4O—C4O—C3O | 128.6 (3) | C3D—C4D—C5D—O5D | −59.2 (3) |
C1N—O4O—C4O—C5O | −110.7 (3) | O4D—C4D—C5D—C6D | 65.3 (4) |
O3O—C3O—C4O—O4O | −66.9 (3) | C3D—C4D—C5D—C6D | −176.2 (3) |
C2O—C3O—C4O—O4O | 174.0 (2) | O5L—C5L—C6L—O6L | −57.6 (3) |
O3O—C3O—C4O—C5O | 173.1 (2) | C4L—C5L—C6L—O6L | 62.7 (3) |
C2O—C3O—C4O—C5O | 53.9 (3) | C4E—O4E—C1F—O5F | 106.0 (4) |
O4B—C4B—C3B—O3B | −69.4 (3) | C4E—O4E—C1F—C2F | −131.7 (3) |
C5B—C4B—C3B—O3B | 172.9 (2) | C5F—O5F—C1F—O4E | 60.7 (4) |
O4B—C4B—C3B—C2B | 167.2 (2) | C5F—O5F—C1F—C2F | −59.9 (4) |
C5B—C4B—C3B—C2B | 49.5 (3) | C1K—O5K—C5K—C6K1 | −170.9 (8) |
Li2—O3K—C3K—C2K | −162.5 (3) | C1K—O5K—C5K—C4K | 62.3 (3) |
Li2—O3K—C3K—C4K | 75.9 (4) | C1K—O5K—C5K—C6K2 | 176.2 (9) |
O2K—C2K—C3K—O3K | 64.4 (3) | O4K—C4K—C5K—O5K | −173.6 (3) |
C1K—C2K—C3K—O3K | −172.7 (2) | C3K—C4K—C5K—O5K | −55.4 (4) |
O2K—C2K—C3K—C4K | −174.0 (2) | O4K—C4K—C5K—C6K1 | 62.6 (12) |
C1K—C2K—C3K—C4K | −51.0 (3) | C3K—C4K—C5K—C6K1 | −179.2 (12) |
O4K—C4K—C3K—O3K | −67.9 (3) | O4K—C4K—C5K—C6K2 | 78.4 (13) |
C5K—C4K—C3K—O3K | 171.8 (3) | C3K—C4K—C5K—C6K2 | −163.4 (13) |
O4K—C4K—C3K—C2K | 171.6 (2) | O5C—C5C—C6C—O6C | −65.7 (3) |
C5K—C4K—C3K—C2K | 51.3 (4) | C4C—C5C—C6C—O6C | 53.7 (4) |
C1P—O4I—C4I—C3I | 131.3 (3) | O2H—C2H—C3H—O3H | 55.3 (3) |
C1P—O4I—C4I—C5I | −108.9 (3) | C1H—C2H—C3H—O3H | 179.8 (2) |
O5I—C5I—C4I—O4I | −172.8 (2) | O2H—C2H—C3H—C4H | 176.5 (3) |
C6I—C5I—C4I—O4I | 68.5 (3) | C1H—C2H—C3H—C4H | −59.0 (3) |
O5I—C5I—C4I—C3I | −55.3 (3) | O4H—C4H—C3H—O3H | −58.8 (3) |
C6I—C5I—C4I—C3I | −174.0 (3) | C5H—C4H—C3H—O3H | 179.8 (2) |
C1A—O4H—C4H—C5H | −118.0 (3) | O4H—C4H—C3H—C2H | −179.0 (2) |
C1A—O4H—C4H—C3H | 121.3 (3) | C5H—C4H—C3H—C2H | 59.6 (3) |
C1O—O5O—C5O—C6O | −179.2 (3) | O5O—C5O—C6O—O6O | −57.4 (3) |
C1O—O5O—C5O—C4O | 57.5 (3) | C4O—C5O—C6O—O6O | 63.1 (4) |
O4O—C4O—C5O—O5O | −172.1 (2) | C5M—O5M—C1M—O4N | 69.0 (4) |
C3O—C4O—C5O—O5O | −54.7 (3) | C5M—O5M—C1M—C2M | −52.2 (4) |
O4O—C4O—C5O—C6O | 70.1 (3) | C4N—O4N—C1M—O5M | 119.9 (3) |
C3O—C4O—C5O—C6O | −172.4 (3) | C4N—O4N—C1M—C2M | −117.2 (3) |
C1O—O4P—C4P—C5P | −128.9 (3) | O2M—C2M—C1M—O5M | 177.9 (3) |
C1O—O4P—C4P—C3P | 110.7 (3) | C3M—C2M—C1M—O5M | 51.7 (3) |
C1C—O5C—C5C—C6C | −175.8 (2) | O2M—C2M—C1M—O4N | 55.6 (3) |
C1C—O5C—C5C—C4C | 61.2 (3) | C3M—C2M—C1M—O4N | −70.6 (3) |
O4C—C4C—C5C—O5C | −177.6 (2) | O3A—C3A—C2A—O2A | 68.4 (3) |
C3C—C4C—C5C—O5C | −57.7 (3) | C4A—C3A—C2A—O2A | −170.1 (3) |
O4C—C4C—C5C—C6C | 64.3 (3) | O3A—C3A—C2A—C1A | −168.0 (2) |
C3C—C4C—C5C—C6C | −175.8 (3) | C4A—C3A—C2A—C1A | −46.4 (4) |
O5D—C1D—C2D—O2D | 176.0 (2) | C5A—O5A—C1A—O4H | 63.9 (3) |
O4C—C1D—C2D—O2D | 53.2 (3) | C5A—O5A—C1A—C2A | −58.6 (4) |
O5D—C1D—C2D—C3D | 50.7 (3) | C4H—O4H—C1A—O5A | 116.7 (3) |
O4C—C1D—C2D—C3D | −72.0 (3) | C4H—O4H—C1A—C2A | −120.1 (3) |
C5P—O5P—C1P—O4I | 60.8 (3) | O2A—C2A—C1A—O5A | 170.1 (3) |
C5P—O5P—C1P—C2P | −59.5 (4) | C3A—C2A—C1A—O5A | 47.8 (4) |
C4I—O4I—C1P—O5P | 110.9 (3) | O2A—C2A—C1A—O4H | 47.5 (3) |
C4I—O4I—C1P—C2P | −127.0 (2) | C3A—C2A—C1A—O4H | −74.8 (3) |
O5P—C1P—C2P—O2P | 175.7 (2) | O5M—C5M—C6M—O6M | −58.8 (4) |
O4I—C1P—C2P—O2P | 54.0 (3) | C4M—C5M—C6M—O6M | 59.8 (4) |
O5P—C1P—C2P—C3P | 52.0 (3) | C5G—O5G—C1G—O4F | 59.3 (3) |
O4I—C1P—C2P—C3P | −69.7 (3) | C5G—O5G—C1G—C2G | −60.7 (3) |
C1M—O4N—C4N—C5N | −98.6 (3) | C4F—O4F—C1G—O5G | 122.8 (3) |
C1M—O4N—C4N—C3N | 139.2 (3) | C4F—O4F—C1G—C2G | −115.4 (3) |
O4C—C4C—C3C—O3C | −62.2 (3) | O5G—C1G—C2G—O2G | 179.8 (3) |
C5C—C4C—C3C—O3C | 176.5 (2) | O4F—C1G—C2G—O2G | 59.2 (4) |
O4C—C4C—C3C—C2C | 177.2 (2) | O5G—C1G—C2G—C3G | 57.0 (3) |
C5C—C4C—C3C—C2C | 55.9 (3) | O4F—C1G—C2G—C3G | −63.6 (3) |
O3C—C3C—C2C—O2C | 64.6 (3) | O3G—C3G—C2G—O2G | 58.7 (4) |
C4C—C3C—C2C—O2C | −177.3 (2) | C4G—C3G—C2G—O2G | −176.0 (3) |
O3C—C3C—C2C—C1C | −172.4 (2) | O3G—C3G—C2G—C1G | −179.7 (3) |
C4C—C3C—C2C—C1C | −54.3 (3) | C4G—C3G—C2G—C1G | −54.4 (3) |
O2P—C2P—C3P—O3P | 64.1 (3) | C1F—O5F—C5F—C6F | −169.9 (3) |
C1P—C2P—C3P—O3P | −172.0 (2) | C1F—O5F—C5F—C4F | 64.3 (3) |
O2P—C2P—C3P—C4P | −174.1 (3) | O6F—C6F—C5F—O5F | −69.2 (3) |
C1P—C2P—C3P—C4P | −50.2 (3) | O6F—C6F—C5F—C4F | 51.5 (4) |
O4P—C4P—C3P—O3P | −64.6 (3) | O4F—C4F—C5F—O5F | −178.5 (3) |
C5P—C4P—C3P—O3P | 175.2 (3) | C3F—C4F—C5F—O5F | −61.2 (4) |
O4P—C4P—C3P—C2P | 174.9 (2) | O4F—C4F—C5F—C6F | 59.2 (4) |
C5P—C4P—C3P—C2P | 54.7 (3) | C3F—C4F—C5F—C6F | 176.6 (3) |
C1E—O4D—C4D—C3D | 120.8 (3) | C1N—O5N—C5N—C6N | −178.9 (3) |
C1E—O4D—C4D—C5D | −119.8 (3) | C1N—O5N—C5N—C4N | 60.6 (3) |
Li1—O3A—C3A—C2A | 56.9 (3) | O4N—C4N—C5N—O5N | −174.2 (2) |
Li1—O3A—C3A—C4A | −65.8 (3) | C3N—C4N—C5N—O5N | −54.5 (4) |
O5H—C1H—C2H—O2H | −176.7 (2) | O4N—C4N—C5N—C6N | 69.3 (4) |
O4G—C1H—C2H—O2H | 60.8 (3) | C3N—C4N—C5N—C6N | −171.0 (4) |
O5H—C1H—C2H—C3H | 58.5 (3) | C1A—O5A—C5A—C4A | 64.4 (4) |
O4G—C1H—C2H—C3H | −64.0 (3) | C1A—O5A—C5A—C6A1 | −164.7 (6) |
C1P—O5P—C5P—C6P | −175.3 (3) | C1A—O5A—C5A—C6A2 | 176.6 (6) |
C1P—O5P—C5P—C4P | 63.1 (4) | O4A—C4A—C5A—O5A | −177.0 (2) |
O4P—C4P—C5P—O5P | −178.7 (2) | C3A—C4A—C5A—O5A | −59.2 (4) |
C3P—C4P—C5P—O5P | −59.6 (3) | O4A—C4A—C5A—C6A1 | 55.2 (6) |
O4P—C4P—C5P—C6P | 63.3 (4) | C3A—C4A—C5A—C6A1 | 173.1 (6) |
C3P—C4P—C5P—C6P | −177.6 (3) | O4A—C4A—C5A—C6A2 | 75.4 (7) |
C1L—O4M—C4M—C3M | 127.9 (3) | C3A—C4A—C5A—C6A2 | −166.8 (7) |
C1L—O4M—C4M—C5M | −111.2 (3) | O5P—C5P—C6P—O6P | −61.7 (4) |
O3M—C3M—C4M—O4M | −60.9 (3) | C4P—C5P—C6P—O6P | 56.7 (4) |
C2M—C3M—C4M—O4M | 179.4 (2) | C4D—O4D—C1E—O5E | 108.4 (3) |
O3M—C3M—C4M—C5M | 177.2 (3) | C4D—O4D—C1E—C2E | −128.6 (3) |
C2M—C3M—C4M—C5M | 57.5 (3) | C5E—O5E—C1E—O4D | 61.3 (4) |
C1H—O4G—C4G—C3G | 123.3 (3) | C5E—O5E—C1E—C2E | −60.6 (5) |
C1H—O4G—C4G—C5G | −117.8 (3) | O4F—C4F—C3F—O3F | −63.2 (4) |
O3G—C3G—C4G—O4G | −61.2 (3) | C5F—C4F—C3F—O3F | 176.8 (3) |
C2G—C3G—C4G—O4G | 173.6 (2) | O4F—C4F—C3F—C2F | 175.6 (3) |
O3G—C3G—C4G—C5G | −179.5 (2) | C5F—C4F—C3F—C2F | 55.6 (4) |
C2G—C3G—C4G—C5G | 55.3 (3) | C1F—O4E—C4E—C3E | 104.8 (4) |
O3O—C3O—C2O—O2O | 63.5 (3) | C1F—O4E—C4E—C5E | −134.9 (3) |
C4O—C3O—C2O—O2O | −175.3 (2) | Li2ii—O3E—C3E—C4E | −63.3 (5) |
O3O—C3O—C2O—C1O | −173.5 (2) | Li2ii—O3E—C3E—C2E | 59.6 (5) |
C4O—C3O—C2O—C1O | −52.3 (3) | O4E—C4E—C3E—O3E | −67.6 (4) |
C5C—O5C—C1C—O4B | 58.4 (3) | C5E—C4E—C3E—O3E | 174.5 (4) |
C5C—O5C—C1C—C2C | −60.9 (3) | O4E—C4E—C3E—C2E | 171.4 (3) |
C4B—O4B—C1C—O5C | 127.3 (2) | C5E—C4E—C3E—C2E | 53.5 (5) |
C4B—O4B—C1C—C2C | −112.3 (3) | O3E—C3E—C2E—O2E | 68.0 (4) |
O2C—C2C—C1C—O5C | −178.1 (2) | C4E—C3E—C2E—O2E | −169.6 (3) |
C3C—C2C—C1C—O5C | 57.0 (3) | O3E—C3E—C2E—C1E | −172.0 (3) |
O2C—C2C—C1C—O4B | 62.1 (3) | C4E—C3E—C2E—C1E | −49.5 (5) |
C3C—C2C—C1C—O4B | −62.9 (3) | O4D—C1E—C2E—O2E | 53.3 (4) |
O4D—C4D—C3D—O3D | −62.8 (3) | O5E—C1E—C2E—O2E | 175.7 (3) |
C5D—C4D—C3D—O3D | 177.3 (2) | O4D—C1E—C2E—C3E | −69.9 (4) |
O4D—C4D—C3D—C2D | 178.0 (2) | O5E—C1E—C2E—C3E | 52.4 (5) |
C5D—C4D—C3D—C2D | 58.2 (3) | O5H—C5H—C6H—O6H2 | −82.3 (5) |
O2D—C2D—C3D—O3D | 60.3 (3) | C4H—C5H—C6H—O6H2 | 38.0 (6) |
C1D—C2D—C3D—O3D | −173.9 (2) | O5H—C5H—C6H—O6H1 | −52.6 (6) |
O2D—C2D—C3D—C4D | −179.5 (2) | C4H—C5H—C6H—O6H1 | 67.7 (6) |
C1D—C2D—C3D—C4D | −53.7 (3) | C1E—O5E—C5E—C6E2 | 174.0 (7) |
O4I—C4I—C3I—O3I | −64.2 (3) | C1E—O5E—C5E—C4E | 61.9 (5) |
C5I—C4I—C3I—O3I | 176.4 (3) | C1E—O5E—C5E—C6E1 | −163.6 (7) |
O4I—C4I—C3I—C2I | 175.6 (2) | O4E—C4E—C5E—O5E | −174.7 (3) |
C5I—C4I—C3I—C2I | 56.2 (3) | C3E—C4E—C5E—O5E | −57.3 (4) |
O3M—C3M—C2M—O2M | 61.4 (3) | O4E—C4E—C5E—C6E2 | 76.5 (7) |
C4M—C3M—C2M—O2M | 179.1 (2) | C3E—C4E—C5E—C6E2 | −166.1 (7) |
O3M—C3M—C2M—C1M | −173.0 (2) | O4E—C4E—C5E—C6E1 | 54.8 (8) |
C4M—C3M—C2M—C1M | −55.3 (3) | C3E—C4E—C5E—C6E1 | 172.2 (8) |
C4O—O4O—C1N—O5N | 107.5 (3) | O3F—C3F—C2F—O2F | 66.4 (4) |
C4O—O4O—C1N—C2N | −131.6 (3) | C4F—C3F—C2F—O2F | −172.2 (3) |
C5N—O5N—C1N—O4O | 57.0 (3) | O3F—C3F—C2F—C1F | −171.0 (3) |
C5N—O5N—C1N—C2N | −62.9 (3) | C4F—C3F—C2F—C1F | −49.6 (4) |
C1M—O5M—C5M—C6M | 174.1 (3) | O4E—C1F—C2F—O2F | 53.7 (4) |
C1M—O5M—C5M—C4M | 55.2 (4) | O5F—C1F—C2F—O2F | 175.2 (3) |
O4M—C4M—C5M—O5M | −177.8 (2) | O4E—C1F—C2F—C3F | −70.6 (4) |
C3M—C4M—C5M—O5M | −57.1 (3) | O5F—C1F—C2F—C3F | 50.9 (4) |
O4M—C4M—C5M—C6M | 68.8 (3) | O5D—C5D—C6D—O6D | −62.1 (4) |
C3M—C4M—C5M—C6M | −170.5 (3) | C4D—C5D—C6D—O6D | 56.6 (4) |
O5I—C5I—C6I—O6I | −57.5 (3) | C1J—O5J—C5J—C6J | −161.6 (5) |
C4I—C5I—C6I—O6I | 63.4 (3) | C1J—O5J—C5J—C4J | 60.6 (6) |
O3B—C3B—C2B—O2B | 64.2 (3) | O4J—C4J—C5J—O5J | −178.7 (4) |
C4B—C3B—C2B—O2B | −172.7 (2) | C3J—C4J—C5J—O5J | −59.9 (6) |
O3B—C3B—C2B—C1B | −172.1 (2) | O4J—C4J—C5J—C6J | 44.6 (7) |
C4B—C3B—C2B—C1B | −49.1 (3) | C3J—C4J—C5J—C6J | 163.3 (6) |
O4A—C1B—C2B—O2B | 57.8 (3) | O5N—C5N—C6N—O6N | 56.1 (6) |
O5B—C1B—C2B—O2B | 179.2 (2) | C4N—C5N—C6N—O6N | 174.9 (5) |
O4A—C1B—C2B—C3B | −67.0 (3) | O5A—C5A—C6A2—O6A2 | −56.7 (11) |
O5B—C1B—C2B—C3B | 54.3 (3) | C4A—C5A—C6A2—O6A2 | 55.8 (12) |
C5O—O5O—C1O—O4P | 65.8 (3) | O5A—C5A—C6A1—O6A1 | 61.3 (10) |
C5O—O5O—C1O—C2O | −57.1 (3) | C4A—C5A—C6A1—O6A1 | −173.0 (7) |
C4P—O4P—C1O—O5O | 108.7 (3) | O5J—C5J—C6J—O6J2 | −65.2 (7) |
C4P—O4P—C1O—C2O | −127.3 (2) | C4J—C5J—C6J—O6J2 | 68.1 (7) |
O2O—C2O—C1O—O5O | 178.2 (2) | O5J—C5J—C6J—O6J1 | −10.6 (9) |
C3O—C2O—C1O—O5O | 53.4 (3) | C4J—C5J—C6J—O6J1 | 122.6 (8) |
O2O—C2O—C1O—O4P | 54.1 (3) | O5E—C5E—C6E1—O6E1 | −65.4 (14) |
C3O—C2O—C1O—O4P | −70.8 (3) | C4E—C5E—C6E1—O6E1 | 63.0 (14) |
O4N—C4N—C3N—O3N | −58.9 (3) | O5E—C5E—C6E2—O6E2 | 75.7 (10) |
C5N—C4N—C3N—O3N | 178.9 (3) | C4E—C5E—C6E2—O6E2 | −171.4 (8) |
O4N—C4N—C3N—C2N | 175.1 (2) | O5K—C5K—C6K1—O6K1 | 70.5 (16) |
C5N—C4N—C3N—C2N | 52.9 (4) | C4K—C5K—C6K1—O6K1 | −166.1 (14) |
C1I—O4J—C4J—C3J | 127.9 (3) | O5K—C5K—C6K2—O6K2 | 63.8 (19) |
C1I—O4J—C4J—C5J | −112.4 (4) | C4K—C5K—C6K2—O6K2 | 177.9 (15) |
O4J—C4J—C3J—O3J | −58.8 (3) |
Symmetry codes: (i) x, y+1, z+1; (ii) x, y−1, z−1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O2K—H171···O3Biii | 0.82 | 1.89 | 2.688 (3) | 165 |
O2P—H154···O4I | 0.82 | 2.35 | 2.757 (3) | 112 |
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···O4O | 0.82 | 2.46 | 2.847 (3) | 110 |
O3O—H157···O2N | 0.82 | 2.11 | 2.915 (3) | 168 |
O2O—H158···O3Bi | 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···O4C | 0.82 | 2.36 | 2.781 (3) | 113 |
O2D—H87···O3C | 0.82 | 2.05 | 2.819 (3) | 156 |
O3M—H165···O3Gi | 0.82 | 2.04 | 2.820 (3) | 160 |
O6G—H65···O6Mv | 0.82 | 1.87 | 2.636 (4) | 154 |
O3P—H153···O4P | 0.82 | 2.47 | 2.868 (3) | 111 |
O3P—H153···O2O | 0.82 | 1.82 | 2.611 (3) | 163 |
O2B—H80···O3Oii | 0.82 | 1.98 | 2.772 (3) | 161 |
O2L—H169···O4M | 0.82 | 2.35 | 2.774 (3) | 113 |
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 |
O2H—H71···O2Mii | 0.82 | 2.61 | 3.072 (3) | 118 |
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···O2Ei | 0.82 | 1.78 | 2.570 (4) | 161 |
O2A—H73···O3J | 0.82 | 1.64 | 2.448 (3) | 167 |
O2N—H162···O2Ai | 0.82 | 1.96 | 2.768 (3) | 170 |
O6L—H168···O7Wix | 0.82 | 1.98 | 2.771 (4) | 161 |
O6C—H82···O5C | 0.82 | 2.43 | 2.818 (3) | 110 |
O6C—H82···O17Wvi | 0.82 | 2.18 | 2.838 (6) | 137 |
O3I—H150···O3Di | 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···O2Ciii | 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 |
C1L—H109···O6Iiii | 0.98 | 2.60 | 3.554 (4) | 165 |
C1H—H29···O3Ciii | 0.98 | 2.52 | 3.432 (4) | 156 |
C4K—H101···O3W | 0.98 | 2.61 | 3.409 (4) | 138 |
C3L—H107···O3Fi | 0.98 | 2.64 | 3.515 (4) | 149 |
C1D—H1···O6Gvi | 0.98 | 2.53 | 3.474 (4) | 161 |
C3K—H100···O2Fi | 0.98 | 2.59 | 3.419 (5) | 142 |
C1P—H133···O3Mvi | 0.98 | 2.55 | 3.450 (4) | 152 |
C3A—H24···O2Nii | 0.98 | 2.63 | 3.295 (4) | 125 |
C4G—H39···O2Diii | 0.98 | 2.60 | 3.423 (4) | 141 |
C1N—H119···O6Wi | 0.98 | 2.47 | 3.420 (4) | 162 |
C6I—H14B···O5P | 0.97 | 2.52 | 3.349 (4) | 144 |
C2J—H93···O3H | 0.98 | 2.62 | 3.144 (4) | 114 |
C2I—H143···O2Lvi | 0.98 | 2.29 | 3.239 (4) | 162 |
C1J—H94···O18W | 0.98 | 2.53 | 3.507 (6) | 172 |
C6C—H81B···O5D | 0.97 | 2.61 | 3.336 (4) | 132 |
C6O—H15B···O5N | 0.97 | 2.62 | 3.437 (4) | 142 |
C6M—H16D···O5L | 0.97 | 2.53 | 3.320 (4) | 139 |
C2G—H37···O2Diii | 0.98 | 2.41 | 3.300 (4) | 151 |
O6H1—H69A···O17W | 0.82 | 2.49 | 3.229 (14) | 150 |
O6H2—H69B···O6Nv | 0.82 | 2.32 | 2.969 (9) | 137 |
O6N—H160···O14Wi | 0.82 | 1.97 | 2.714 (10) | 151 |
C2F—H46···O2Kii | 0.98 | 2.62 | 3.493 (4) | 148 |
C6N—H15E···O5M | 0.97 | 2.56 | 3.389 (6) | 143 |
C6N—H15F···O12Wi | 0.97 | 2.59 | 3.544 (15) | 169 |
C6A2a—H74Aa···O6Nv | 0.97 | 2.65 | 3.439 (16) | 139 |
O6A2—H76B···O14Wxi | 1.19 | 2.11 | 3.276 (14) | 166 |
O6A1—H76A···O6Nv | 0.82 | 1.94 | 2.755 (7) | 170 |
C6J—H95D···O5I | 0.97 | 2.53 | 3.424 (7) | 154 |
C6K1a—H6Aa···O5J | 0.97 | 2.47 | 3.36 (2) | 153 |
O6J1b—H96Ab···O5J | 0.82 | 2.29 | 2.706 (11) | 112 |
C6K2b—H6AAb···O5J | 0.97 | 2.61 | 3.47 (3) | 147 |
Symmetry codes: (i) x, y+1, z+1; (ii) x, y−1, z−1; (iii) x, y+1, z; (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. |
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).
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