research communications
Synthesis and tert-butylphenoxy)pyrimido[5,4-d]pyrimidine: expansion of the Piedfort concept
of 2,4,6,8-tetrakis(3,5-di-aSchool of Chemistry, University of Glasgow, Glasgow, G12 8QQ, Scotland, and bExperimental Techniques Centre, Brunel University London, Kingston Lane, Uxbridge, UB8 3PH, UK
*Correspondence e-mail: chris.frampton@brunel.ac.uk
The title host compound, C62H84N4O4, designed to self-assemble to form a new type of extended core Piedfort unit reminiscent of an eight-legged spider host, forms a number of crystalline inclusion compounds favouring oxygen-containing guest molecules. We have established the presence of this unit in the unsolvated molecular crystal at 100 K, which is monoclinic, P21/n, with Z = 8. The new Piedfort unit is chiral and its core structure closely approximates to D2 symmetry, with both enantiomers present in the crystal. Rather than being superposed with a staggered arrangement of nitrogen atoms, the rings are rotated by an angle of approximately 45° with respect to each other, and the shortest contact between them is 3.181 (2) Å. The compound's significant inclusion properties may be taken to suggest the participation of an extended Piedfort unit in the microcrystalline adducts formed. The presence of such a dimeric host unit in the has, however, not yet been established because of the current lack of suitable single crystals for X-ray analysis.
Keywords: crystal structure; host–guest; inclusion; Piedfort; spider host; self-assembly.
CCDC reference: 1897649
1. Chemical context
Following its introduction in 1990 (Jessiman et al., 1990) the Piedfort concept is now widely recognised to correspond to an effective supramolecular synthon (Desiraju, 1995; Bombicz et al., 2015 and references therein; Xu et al., 2016; Mooibroek & Gamez, 2007; Saha et al., 2005; Thalladi et al., 1998). We employed this idea to construct a composite hexahost molecule (MacNicol, 1984). This was comprised of two juxtaposed molecules of 2,4,6-tris[4-(2-phenylpropan-2-yl)phenoxy]-1,3,5-triazine 1a, and had exact Ci symmetry in both the unsolvated molecular crystal and the 1,4-dioxane clathrate. Subsequently, Henderson et al. (1995) reported the iso-propanol clathrate of 2,4,6-tris[4-(1-naphthyl)phenoxy]-1,3,5-triazine 1b, also featuring a back-to-back arrangement of two trisubstituted 6π-electron aromatic rings. X-ray analysis revealed three types of Piedfort unit with respective symmetries C3i, C3 and D3, now designated as C3i-PU, C3-PU and D3-PU (Thalladi et al., 1998). In the present work, considered even more challenging, we have sought to establish if a composite spider host (Downing & MacNicol, 1996) corresponding to an appropriately octa-substituted naphthalene could be produced using the extended 10 π-electron pyrimido[5,4-d]pyrimidine fused heterocyclic building block. The potential assembly of these building blocks is particularly interesting here since, unlike the 1,3,5-triazine core, the projected individual core component now has enantiotopic faces. As illustrated in Fig. 1a, idealized D2 is chiral, this symmetry being maintained for any angle of rotation about the vertical axis, whereas Fig. 1b, C2h, is achiral having a mirror plane (and inversion centre). This assembly mode with opposite enantiotopic faces pointing outwards is also achiral by virtue of an improper axis of rotation, for a 90° component rotation (not shown) when the assembly has idealized S4 [] symmetry; for intermediate degrees of rotation between these extremes, however, enantiomeric families with maximum C2 symmetry potentially exist. It is likely that the energy does not vary greatly (for link Z = O) among all these forms. This view is supported by the observation of situations significantly rotated away from a staggered arrangement in existing Piedfort units formed by 1,3,5-triazenes such as 1b and 1c, the latter unit, among others, has almost perfectly eclipsed nitrogen atoms (Henderson et al., 1995; Thalladi et al., 1998). It was intriguing, therefore, to see what arrangement would be adopted by the new Piedfort unit if one could be produced.
Candidate molecules 2a–2d were prepared, among many others which also had, in general, low solubility and high melting points (MacSween, 2004) by tetra-substitution of 2,4,6,8-tetrachloropyrimido[5,4-d]pyrimidine (Fischer et al., 1960), itself prepared from tetrahydroxyhomopurine (Fischer & Roch, 1951), employing the appropriate sodium phenolate in THF. The structures as formulated were established employing 1H NMR, 13C NMR and MS data, as well as by single-crystal X-ray analysis for 2d. It soon became clear, as indeed was anticipated, that a judicious choice of side chain would be critical. The parent molecule 2a, showed no host properties at all. The introduction of a single meta-methyl group to the side-chain rings of 2a, to give 2b (a tactic we have found effective in the spider series; Downing & MacNicol, 1996) also promoted no host properties and likewise 2c, which shares a common side chain with host 1a, showed no evidence of inclusion behaviour. Success was, however, achieved when two bulky t-butyl alkyl substituents were introduced onto the meta positions of the side-chain aromatic rings, as in 2d. Compound 2d proved to be a new host material forming crystalline inclusion compounds with, for example, DMF, acetone, THF, diethyl ether and diethyl carbonate, with common host–guest ratios of 2:1. We now report a single crystal analysis of the unsolvated crystal of 2d which confirms the presence of the new, desired extended Piedfort unit. The formation of inclusion compounds by host 2d is consistent with, and indeed may even be taken to suggest, the presence of the Piedfort unit in these microcrystalline adducts, however further work will be required to establish if this is in fact the case.
2. Structural commentary
Colourless block crystals of 2d were obtained from CH2Br2/ethyl benzoate, (ca 1:5). The is monoclinic, P21/n, with two independent molecules in the (Z′ = 2). For clarity, each independent molecule is labelled with the suffix A or B. It should be noted that six of the sixteen t-butyl alkyl substituents (three from molecule A and three from molecule B) exhibited rotational disorder, which was refined successfully with a two-part model. In cases where the disorder was severe, only an isotropic temperature factor was used for the disordered component. Fig. 2a and 2b show displacement ellipsoid plots for the two molecules, A and B. In these plots, the hydrogen atoms and the disordered components of the t-butyl alkyl substituents and atom labels for all atoms not present in the pyrimido[5,4-d]pyrimidine core have been omitted for clarity. The new extended Piedfort unit, comprised of the two molecules in the is chiral and its core structure closely approximates to D2 symmetry, with both enantiomers present in the crystal. This is exemplified by the values of the pseudo torsion angles N4A—C3A—N1B—C4B, −47.9 (1)°, N4B—C3B—N1A—C4A, −49.9 (1)°, N2A—C1A—N3B—C2B, −56.9 (1)°, N2B—C1B—N3A—C2A, −58.1 (1)°. The pyrimido[5,4-d]pyrimidine core units defined by the ten atoms N1, C1, N2, C5, C2, N3, C3, N4, C6 and C4 are approximately planar. A calculated least-squares plane through the ten atoms of the core gave r.m.s. deviations from planarity of 0.0333 and 0.0693 Å for molecule A and molecule B, respectively, and a calculated dihedral angle between them of 4.96 (3)°, showing them to be almost coplanar. The oxygen-atom displacements from the mean plane of the core of molecule A are as follows: −0.127 (1), 0.017 (2), −0.125 (1) and 0.118 (2) Å for atoms O1A to O4A respectively. For the mean plane of the core of molecule B the oxygen-atom displacements are −0.241 (1), 0.286 (2), −0.141 (2) and 0.339 (2) Å for atoms O1B to O4B, respectively. The core of molecule B is markedly less planar than that of molecule A and exhibits a twist about the central C—C bond C5B—C6B of 6.61 (6)°. When viewed down the overlapping centroids of the central C—C bonds, C5A—C6A and C5B—C6B, it can be seen that the two pyrimido[5,4-d]pyrimidine cores are rotated approximately 45° with respect to one another and that the shortest contact between the two cores is 3.181 (2) Å, see Fig. 3a and 3b.
Finally, it is interesting to note that dimeric assembly of a suitable pyrimido[5,4-d]pyrimidine with four uniform homochiral side chains could produce two geometrically distinct (flexible) Piedfort D2 forms. Since these forms would not be enantiomerically related, they would differ in stability and solubility, and preferential crystallization of just one of these two D2 forms might yield a novel chiral host lattice featuring potential amplification of Also, the successful production of benzene-based Piedfort units (Pigge et al., 1999; Kumar et al., 2004, Czugler et al., 2003) suggests that carefully chosen 1,3,5,7-tetrasubstituted naphthalenes might assemble to form composite spider hosts with enhanced solubility characteristics, although successful side-chain design would remain a formidable challenge.
3. Supramolecular features
A view of the crystal packing down the a axis is shown in Fig. 4. Given that there are no formal hydrogen-bond donors in the structure, the crystal packing between the dimers appears to be driven largely by only. There are four notable C—H⋯O hydrogen bonds with H⋯O distances of less than 2.60 Å (Table 1).
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4. Database survey
A search of the Cambridge Structural Database (CSD, Version 5.39 update August 2018; Groom et al., 2016) for the pyrimido[5,4-d]pyrimidine core yielded just nine hits, all of which were genuine examples or analogues of the material under investigation. The nine hits divide into two distinct groups of molecules. The first group is centred around the structural studies of the medication Dipyridamole, which is used to inhibit blood-clot formation. There are two structures of the freebase of Dipyridamole, BIRKES10 (Luger & Roch, 1983) and BIRKES01 (Codding & Jakana, 1984), which present data at 295 and 173 K, respectively. Structure QUQHER (Vepuri et al., 2016) is a monohydrochloride salt form of Dipyridamole solvated as a trihydrate. The final structure of this class, YUZBIE (López-Solera et al., 1994), is a tris(Dipyridamole) tetrachloroplatinium(II) dihydrate analogue, which contains two protonated Diypridamole molecules and a single molecule of the freebase along with the tetrachloroplatinium(II) counter-ion as a dihydrate solvate. The second group of molecules is centred around structural studies of substituted 8-(β-D-ribofuranosylamino)pyrimido[5,4-d]pyrimidines, which have been shown to exhibit novel anti-tumour behaviour. Structure KETTAE and its s-anomer KETSUX (Ghose et al., 1990) are two examples of 4-methoxy-8-(β-D-ribofuranosylamino)pyrimido[5,4-d]pyrimidine with both structures existing as monohydrate solvates. Structure RPPYPY20 (Narayanan & Berman, 1975) is a further example of a 4-substituted (4-amino) derivative. Structures KANZOO and KANZUU (Larson et al., 1989) are examples of two substituted 8-2,3-O-isopropylidene-β-D-ribofuranosylamino)pyrimido-[5,4-d]pyrimidines, the substitutions being 2,4,6-trichloro and 4-amino-6-chloro, respectively. It is clear that the present structure is a unique example of the use of the pyrimido[5,4-d]pyrimidine core in the formation of a new class of potential host–guest compounds.
5. Synthesis and crystallization
Preparation of 2d: Reaction of 2,4,6,8-tetrachloropyrimido[5,4-d]pyrimidine (0.25 g, 0.93 mmol, 1eq), 3,5-di-t-butylphenol (1.24 g, 6.0 mmol, 6.5 eq) and sodium hydride (0.144 g, 6.0 mmol, 6.5 eq) in dry THF (15 mL) gave, following on silicic acid (eluting with DCM), solvent removal under vacuum, and recrystallization from acetone gave the product as a solid gave the product as a crystalline solid, m.p. > 567 K, (0.25 g, 28.5%): 1H NMR (400 MHz, CDCl3) δ 7.14 (t, J = 1.6 Hz, 2H), 7.07 (t, J = 1.6 Hz, 2H), 7.01 (d, J = 1.6 Hz, 4H), 6.96 (d, J = 1.6 Hz, 4H), 1.16 (s, 36H), 1.15 (s, 36H). 13C NMR (100 MHz, CDCl3) δ 167.2, 159.9, 152.6, 152.3, 151.9, 151.8, 135.8, 120.0, 118.9, 115.8, 115.7, 35.3, 35.2, 31.7, 31.1; FAB MS, m/z 949.6 [M+ + H], C62H85N4O4, calculated 949.7. Crystals suitable for X-ray diffraction studies were obtained by recrystallization from CH2Br2/ethyl benzoate (ca 1:5).
Compounds 2a–c were prepared analogously in yields of 67, 33 and 72%, respectively; all had m.p. > 567 K, and 1H NMR, 13C NMR and MS data corresponding to their formulated structures. It is worthy of recording that the nature of the bulky substituents on the two meta positions is important since no evidence of host behaviour has yet been found for the (3,5-di-phenyl)phenoxy counterpart of 2d, nor for 3,5-substitution by the smaller methoxy group (MacSween, 2004). Thus, at the present time the pyrimidopyrimidine 2d remains unique in displaying host properties.
6. Refinement
Crystal data, data collection and structure . H atoms were placed in calculated positions and refined as riding with C—H = 0.95–0.98 Å and Uiso(H) = 1.2–1.5Ueq(C).
details are summarized in Table 2Supporting information
CCDC reference: 1897649
https://doi.org/10.1107/S2056989019002470/hb7803sup1.cif
contains datablock I. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2056989019002470/hb7803Isup2.hkl
Supporting information file. DOI: https://doi.org/10.1107/S2056989019002470/hb7803Isup3.cml
Data collection: CrysAlis PRO (Rigaku OD, 2015); cell
CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXD2014 (Schneider & Sheldrick, 2002); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2015) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008), Mercury (Macrae et al., 2008) and publCIF (Westrip, 2010).C62H84N4O4 | F(000) = 4128 |
Mr = 949.33 | Dx = 1.093 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54184 Å |
a = 18.48641 (17) Å | Cell parameters from 22911 reflections |
b = 15.84310 (14) Å | θ = 2.2–76.3° |
c = 39.4611 (4) Å | µ = 0.52 mm−1 |
β = 93.0666 (8)° | T = 100 K |
V = 11540.91 (18) Å3 | Block, colourless |
Z = 8 | 0.22 × 0.15 × 0.07 mm |
Rigaku Oxford Diffraction SuperNova, Dualflex, AtlasS2 diffractometer | 23570 independent reflections |
Radiation source: fine-focus sealed X-ray tube, Enhance (Cu) X-ray Source | 19544 reflections with I > 2σ(I) |
Detector resolution: 5.2921 pixels mm-1 | Rint = 0.024 |
ω scans | θmax = 74.5°, θmin = 2.2° |
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2015) | h = −22→23 |
Tmin = 0.931, Tmax = 0.971 | k = −19→18 |
55767 measured reflections | l = −49→35 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.048 | H-atom parameters constrained |
wR(F2) = 0.130 | w = 1/[σ2(Fo2) + (0.0575P)2 + 4.150P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
23570 reflections | Δρmax = 0.41 e Å−3 |
1461 parameters | Δρmin = −0.32 e Å−3 |
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) | |
O1A | 0.18267 (5) | 0.23374 (6) | 0.30046 (2) | 0.0245 (2) | |
O2A | 0.44643 (5) | 0.22229 (6) | 0.28634 (2) | 0.02371 (19) | |
O3A | 0.52719 (5) | 0.11187 (7) | 0.39035 (2) | 0.0251 (2) | |
O4A | 0.27392 (5) | 0.14668 (7) | 0.40357 (2) | 0.0248 (2) | |
N1A | 0.22709 (6) | 0.18928 (7) | 0.35087 (3) | 0.0216 (2) | |
N2A | 0.30715 (6) | 0.22284 (7) | 0.30665 (3) | 0.0220 (2) | |
N3A | 0.49080 (6) | 0.17001 (7) | 0.33815 (3) | 0.0211 (2) | |
N4A | 0.41041 (6) | 0.14137 (7) | 0.38251 (3) | 0.0202 (2) | |
C1A | 0.24405 (7) | 0.21479 (8) | 0.31926 (3) | 0.0212 (2) | |
C2A | 0.43673 (7) | 0.19706 (8) | 0.31823 (3) | 0.0205 (2) | |
C3A | 0.47390 (7) | 0.14269 (8) | 0.36926 (3) | 0.0196 (2) | |
C4A | 0.28195 (7) | 0.16923 (8) | 0.37138 (3) | 0.0205 (2) | |
C5A | 0.36357 (7) | 0.19836 (8) | 0.32830 (3) | 0.0199 (2) | |
C6A | 0.35559 (7) | 0.16968 (8) | 0.36120 (3) | 0.0196 (2) | |
C7A | 0.18650 (7) | 0.26279 (9) | 0.26690 (3) | 0.0227 (3) | |
C8A | 0.15401 (8) | 0.33989 (9) | 0.26016 (3) | 0.0251 (3) | |
H8AA | 0.1364 | 0.3728 | 0.2781 | 0.030* | |
C9A | 0.14730 (8) | 0.36904 (9) | 0.22687 (3) | 0.0252 (3) | |
C10A | 0.11194 (9) | 0.45485 (10) | 0.21917 (4) | 0.0322 (3) | |
C11A | 0.04529 (14) | 0.46700 (16) | 0.23980 (7) | 0.0713 (8) | |
H11A | 0.0214 | 0.5202 | 0.2332 | 0.107* | |
H11B | 0.0600 | 0.4687 | 0.2640 | 0.107* | |
H11C | 0.0116 | 0.4200 | 0.2354 | 0.107* | |
C12A | 0.08768 (13) | 0.46340 (11) | 0.18175 (5) | 0.0494 (5) | |
H12A | 0.1303 | 0.4640 | 0.1680 | 0.074* | |
H12B | 0.0606 | 0.5161 | 0.1783 | 0.074* | |
H12C | 0.0566 | 0.4156 | 0.1750 | 0.074* | |
C13A | 0.16719 (13) | 0.52314 (11) | 0.22866 (6) | 0.0557 (6) | |
H13A | 0.2073 | 0.5200 | 0.2135 | 0.084* | |
H13B | 0.1858 | 0.5147 | 0.2521 | 0.084* | |
H13C | 0.1441 | 0.5787 | 0.2265 | 0.084* | |
C14A | 0.17618 (8) | 0.31998 (9) | 0.20160 (3) | 0.0249 (3) | |
H14A | 0.1726 | 0.3399 | 0.1789 | 0.030* | |
C15A | 0.21016 (7) | 0.24273 (9) | 0.20838 (3) | 0.0232 (3) | |
C16A | 0.23903 (8) | 0.18808 (9) | 0.18015 (3) | 0.0271 (3) | |
C17A | 0.19191 (10) | 0.10924 (11) | 0.17642 (5) | 0.0408 (4) | |
H17A | 0.1958 | 0.0767 | 0.1976 | 0.061* | |
H17B | 0.2083 | 0.0746 | 0.1578 | 0.061* | |
H17C | 0.1413 | 0.1258 | 0.1716 | 0.061* | |
C18A | 0.23649 (10) | 0.23435 (11) | 0.14586 (4) | 0.0398 (4) | |
H18A | 0.1861 | 0.2470 | 0.1387 | 0.060* | |
H18B | 0.2578 | 0.1985 | 0.1288 | 0.060* | |
H18C | 0.2640 | 0.2871 | 0.1482 | 0.060* | |
C19A | 0.31823 (9) | 0.16354 (11) | 0.18866 (4) | 0.0368 (4) | |
H19A | 0.3220 | 0.1351 | 0.2107 | 0.055* | |
H19B | 0.3484 | 0.2144 | 0.1895 | 0.055* | |
H19C | 0.3348 | 0.1254 | 0.1711 | 0.055* | |
C20A | 0.21427 (7) | 0.21347 (9) | 0.24186 (3) | 0.0230 (3) | |
H20A | 0.2359 | 0.1604 | 0.2473 | 0.028* | |
C21A | 0.51637 (7) | 0.22621 (9) | 0.27375 (3) | 0.0243 (3) | |
C22A | 0.52289 (8) | 0.19026 (9) | 0.24210 (3) | 0.0266 (3) | |
H22A | 0.4831 | 0.1615 | 0.2311 | 0.032* | |
C23A | 0.58873 (8) | 0.19696 (10) | 0.22657 (4) | 0.0294 (3) | |
C24A | 0.59939 (9) | 0.15834 (11) | 0.19141 (4) | 0.0365 (4) | |
C25A | 0.65690 (12) | 0.08860 (15) | 0.19478 (5) | 0.0566 (5) | |
H25A | 0.7026 | 0.1125 | 0.2042 | 0.085* | |
H25B | 0.6643 | 0.0643 | 0.1724 | 0.085* | |
H25C | 0.6406 | 0.0444 | 0.2100 | 0.085* | |
C26A | 0.53010 (12) | 0.11773 (17) | 0.17597 (5) | 0.0597 (6) | |
H26A | 0.4919 | 0.1605 | 0.1735 | 0.089* | |
H26B | 0.5146 | 0.0725 | 0.1909 | 0.089* | |
H26C | 0.5395 | 0.0942 | 0.1537 | 0.089* | |
C27A | 0.62394 (16) | 0.22626 (15) | 0.16737 (5) | 0.0660 (7) | |
H27A | 0.5871 | 0.2707 | 0.1652 | 0.099* | |
H27B | 0.6308 | 0.2014 | 0.1450 | 0.099* | |
H27C | 0.6698 | 0.2505 | 0.1764 | 0.099* | |
C28A | 0.64560 (8) | 0.23976 (10) | 0.24404 (4) | 0.0307 (3) | |
H28A | 0.6909 | 0.2437 | 0.2339 | 0.037* | |
C29A | 0.63838 (8) | 0.27678 (10) | 0.27573 (4) | 0.0280 (3) | |
C30A | 0.69893 (8) | 0.32765 (11) | 0.29442 (4) | 0.0336 (3) | |
C31A | 0.77248 (9) | 0.31503 (14) | 0.27906 (5) | 0.0470 (4) | |
H31A | 0.7691 | 0.3320 | 0.2551 | 0.070* | |
H31B | 0.7864 | 0.2554 | 0.2808 | 0.070* | |
H31C | 0.8090 | 0.3496 | 0.2914 | 0.070* | |
C32A | 0.67911 (10) | 0.42176 (12) | 0.29197 (6) | 0.0491 (5) | |
H32A | 0.6742 | 0.4385 | 0.2681 | 0.074* | |
H32B | 0.7173 | 0.4553 | 0.3037 | 0.074* | |
H32C | 0.6331 | 0.4314 | 0.3026 | 0.074* | |
C33A | 0.70619 (10) | 0.30204 (13) | 0.33206 (4) | 0.0433 (4) | |
H33A | 0.7154 | 0.2412 | 0.3338 | 0.065* | |
H33B | 0.6612 | 0.3156 | 0.3430 | 0.065* | |
H33C | 0.7465 | 0.3330 | 0.3434 | 0.065* | |
C34A | 0.57167 (8) | 0.26991 (9) | 0.29073 (3) | 0.0256 (3) | |
H34A | 0.5647 | 0.2949 | 0.3122 | 0.031* | |
C35A | 0.59885 (7) | 0.10245 (9) | 0.38112 (3) | 0.0231 (3) | |
C36A | 0.61709 (8) | 0.05950 (9) | 0.35223 (4) | 0.0266 (3) | |
H36A | 0.5805 | 0.0399 | 0.3363 | 0.032* | |
C37A | 0.68989 (9) | 0.04541 (10) | 0.34681 (4) | 0.0317 (3) | |
C38A | 0.71261 (10) | −0.00036 (12) | 0.31477 (5) | 0.0427 (4) | 0.589 (3) |
C39A | 0.6466 (2) | −0.0187 (2) | 0.28881 (8) | 0.0476 (9) | 0.589 (3) |
H39A | 0.6132 | −0.0582 | 0.2990 | 0.071* | 0.589 (3) |
H39B | 0.6644 | −0.0435 | 0.2681 | 0.071* | 0.589 (3) |
H39C | 0.6212 | 0.0342 | 0.2832 | 0.071* | 0.589 (3) |
C40A | 0.7599 (2) | 0.0667 (2) | 0.29347 (8) | 0.0486 (9) | 0.589 (3) |
H40A | 0.8038 | 0.0823 | 0.3070 | 0.073* | 0.589 (3) |
H40B | 0.7309 | 0.1173 | 0.2884 | 0.073* | 0.589 (3) |
H40C | 0.7734 | 0.0406 | 0.2722 | 0.073* | 0.589 (3) |
C41A | 0.7547 (2) | −0.0747 (2) | 0.32205 (8) | 0.0479 (9) | 0.589 (3) |
H41A | 0.7256 | −0.1155 | 0.3341 | 0.072* | 0.589 (3) |
H41B | 0.7978 | −0.0598 | 0.3363 | 0.072* | 0.589 (3) |
H41C | 0.7694 | −0.0997 | 0.3008 | 0.072* | 0.589 (3) |
C38C | 0.71261 (10) | −0.00036 (12) | 0.31477 (5) | 0.0427 (4) | 0.411 (3) |
C39C | 0.6730 (3) | −0.0944 (3) | 0.31624 (10) | 0.0416 (11) | 0.411 (3) |
H39D | 0.6203 | −0.0871 | 0.3154 | 0.062* | 0.411 (3) |
H39E | 0.6888 | −0.1230 | 0.3374 | 0.062* | 0.411 (3) |
H39F | 0.6865 | −0.1283 | 0.2968 | 0.062* | 0.411 (3) |
C40C | 0.6930 (3) | 0.0419 (3) | 0.28613 (10) | 0.0407 (11) | 0.411 (3) |
H40D | 0.7183 | 0.0963 | 0.2861 | 0.061* | 0.411 (3) |
H40E | 0.6406 | 0.0516 | 0.2851 | 0.061* | 0.411 (3) |
H40F | 0.7060 | 0.0087 | 0.2664 | 0.061* | 0.411 (3) |
C41C | 0.7953 (3) | −0.0282 (4) | 0.31851 (12) | 0.0492 (13) | 0.411 (3) |
H41D | 0.8262 | 0.0221 | 0.3192 | 0.074* | 0.411 (3) |
H41E | 0.8068 | −0.0634 | 0.2991 | 0.074* | 0.411 (3) |
H41F | 0.8039 | −0.0604 | 0.3396 | 0.074* | 0.411 (3) |
C42A | 0.74183 (8) | 0.07407 (10) | 0.37120 (4) | 0.0338 (3) | |
H42A | 0.7916 | 0.0641 | 0.3677 | 0.041* | |
C43A | 0.72341 (8) | 0.11673 (9) | 0.40041 (4) | 0.0295 (3) | |
C44A | 0.78140 (9) | 0.14691 (11) | 0.42696 (5) | 0.0370 (4) | 0.487 (3) |
C45A | 0.8346 (2) | 0.2013 (3) | 0.41118 (10) | 0.0548 (13) | 0.487 (3) |
H45A | 0.8097 | 0.2499 | 0.4005 | 0.082* | 0.487 (3) |
H45B | 0.8592 | 0.1692 | 0.3940 | 0.082* | 0.487 (3) |
H45C | 0.8704 | 0.2213 | 0.4286 | 0.082* | 0.487 (3) |
C46A | 0.7497 (2) | 0.1965 (2) | 0.45767 (9) | 0.0426 (9) | 0.487 (3) |
H46A | 0.7241 | 0.2469 | 0.4491 | 0.064* | 0.487 (3) |
H46B | 0.7895 | 0.2132 | 0.4737 | 0.064* | 0.487 (3) |
H46C | 0.7160 | 0.1599 | 0.4692 | 0.064* | 0.487 (3) |
C47A | 0.82148 (19) | 0.0679 (3) | 0.44520 (9) | 0.0398 (9) | 0.487 (3) |
H47A | 0.8436 | 0.0328 | 0.4281 | 0.060* | 0.487 (3) |
H47B | 0.7861 | 0.0343 | 0.4570 | 0.060* | 0.487 (3) |
H47C | 0.8592 | 0.0883 | 0.4616 | 0.060* | 0.487 (3) |
C44C | 0.78140 (9) | 0.14691 (11) | 0.42696 (5) | 0.0370 (4) | 0.513 (3) |
C45C | 0.85762 (19) | 0.1263 (3) | 0.41457 (13) | 0.0594 (13) | 0.513 (3) |
H45D | 0.8626 | 0.0651 | 0.4119 | 0.089* | 0.513 (3) |
H45E | 0.8947 | 0.1468 | 0.4313 | 0.089* | 0.513 (3) |
H45F | 0.8638 | 0.1541 | 0.3927 | 0.089* | 0.513 (3) |
C46C | 0.77503 (18) | 0.2455 (2) | 0.42846 (9) | 0.0396 (8) | 0.513 (3) |
H46D | 0.7280 | 0.2611 | 0.4369 | 0.059* | 0.513 (3) |
H46E | 0.7792 | 0.2690 | 0.4057 | 0.059* | 0.513 (3) |
H46F | 0.8139 | 0.2681 | 0.4437 | 0.059* | 0.513 (3) |
C47C | 0.7679 (2) | 0.1083 (3) | 0.45883 (10) | 0.0543 (11) | 0.513 (3) |
H47D | 0.7697 | 0.0468 | 0.4565 | 0.081* | 0.513 (3) |
H47E | 0.7199 | 0.1252 | 0.4658 | 0.081* | 0.513 (3) |
H47F | 0.8049 | 0.1265 | 0.4760 | 0.081* | 0.513 (3) |
C48A | 0.65031 (8) | 0.13140 (9) | 0.40501 (4) | 0.0253 (3) | |
H48A | 0.6359 | 0.1611 | 0.4244 | 0.030* | |
C49A | 0.20381 (7) | 0.13319 (9) | 0.41511 (3) | 0.0241 (3) | |
C50A | 0.17711 (8) | 0.19182 (9) | 0.43682 (3) | 0.0256 (3) | |
H50A | 0.2020 | 0.2435 | 0.4412 | 0.031* | |
C51A | 0.11258 (8) | 0.17412 (10) | 0.45242 (3) | 0.0277 (3) | |
C52A | 0.08398 (8) | 0.23447 (11) | 0.47896 (4) | 0.0315 (3) | |
C53A | 0.00131 (10) | 0.23397 (16) | 0.47822 (5) | 0.0555 (6) | |
H53A | −0.0158 | 0.1768 | 0.4828 | 0.083* | |
H53B | −0.0181 | 0.2522 | 0.4558 | 0.083* | |
H53C | −0.0153 | 0.2726 | 0.4956 | 0.083* | |
C54A | 0.10897 (12) | 0.32502 (12) | 0.47340 (5) | 0.0498 (5) | |
H54A | 0.1618 | 0.3280 | 0.4768 | 0.075* | |
H54B | 0.0866 | 0.3625 | 0.4896 | 0.075* | |
H54C | 0.0945 | 0.3427 | 0.4502 | 0.075* | |
C55A | 0.11374 (12) | 0.20532 (15) | 0.51400 (4) | 0.0509 (5) | |
H55A | 0.1668 | 0.2072 | 0.5149 | 0.076* | |
H55B | 0.0978 | 0.1474 | 0.5181 | 0.076* | |
H55C | 0.0957 | 0.2427 | 0.5315 | 0.076* | |
C56A | 0.07857 (9) | 0.09755 (11) | 0.44476 (4) | 0.0353 (3) | |
H56A | 0.0347 | 0.0848 | 0.4552 | 0.042* | |
C57A | 0.10580 (9) | 0.03845 (11) | 0.42243 (4) | 0.0374 (4) | |
C58A | 0.06584 (14) | −0.04477 (15) | 0.41535 (7) | 0.0739 (9) | 0.440 (11) |
C59A | 0.0763 (5) | −0.0985 (3) | 0.45552 (16) | 0.0496 (18) | 0.440 (11) |
H59A | 0.0527 | −0.0657 | 0.4729 | 0.074* | 0.440 (11) |
H59B | 0.1279 | −0.1046 | 0.4620 | 0.074* | 0.440 (11) |
H59C | 0.0538 | −0.1544 | 0.4536 | 0.074* | 0.440 (11) |
C60A | −0.0028 (3) | −0.0437 (4) | 0.4067 (3) | 0.058 (2) | 0.440 (11) |
H60A | −0.0104 | −0.0166 | 0.3844 | 0.087* | 0.440 (11) |
H60B | −0.0286 | −0.0119 | 0.4236 | 0.087* | 0.440 (11) |
H60C | −0.0212 | −0.1016 | 0.4055 | 0.087* | 0.440 (11) |
C61A | 0.10872 (13) | −0.10583 (12) | 0.39423 (5) | 0.0532 (5) | 0.440 (11) |
H61A | 0.1141 | −0.0819 | 0.3716 | 0.080* | 0.440 (11) |
H61B | 0.0829 | −0.1598 | 0.3921 | 0.080* | 0.440 (11) |
H61C | 0.1567 | −0.1150 | 0.4054 | 0.080* | 0.440 (11) |
C58C | 0.06584 (14) | −0.04477 (15) | 0.41535 (7) | 0.0739 (9) | 0.560 (11) |
C59C | 0.0331 (5) | −0.0794 (4) | 0.44315 (17) | 0.073 (2) | 0.560 (11) |
H59D | 0.0703 | −0.0928 | 0.4610 | 0.109* | 0.560 (11) |
H59E | 0.0073 | −0.1311 | 0.4362 | 0.109* | 0.560 (11) |
H59F | −0.0013 | −0.0387 | 0.4518 | 0.109* | 0.560 (11) |
C60C | −0.0078 (2) | −0.0109 (5) | 0.38788 (18) | 0.0602 (17) | 0.560 (11) |
H60D | −0.0353 | 0.0326 | 0.3992 | 0.090* | 0.560 (11) |
H60E | −0.0395 | −0.0591 | 0.3822 | 0.090* | 0.560 (11) |
H60F | 0.0108 | 0.0122 | 0.3670 | 0.090* | 0.560 (11) |
C61C | 0.10872 (13) | −0.10583 (12) | 0.39423 (5) | 0.0532 (5) | 0.560 (11) |
H61D | 0.1539 | −0.1213 | 0.4069 | 0.080* | 0.560 (11) |
H61E | 0.1200 | −0.0787 | 0.3728 | 0.080* | 0.560 (11) |
H61F | 0.0798 | −0.1567 | 0.3894 | 0.080* | 0.560 (11) |
C62A | 0.17017 (8) | 0.05754 (10) | 0.40736 (4) | 0.0297 (3) | |
H62A | 0.1905 | 0.0191 | 0.3920 | 0.036* | |
O1B | 0.54610 (6) | 0.25191 (6) | 0.45093 (2) | 0.0264 (2) | |
O2B | 0.47966 (5) | 0.40490 (7) | 0.34568 (2) | 0.0280 (2) | |
O3B | 0.23553 (5) | 0.42780 (7) | 0.34856 (2) | 0.0264 (2) | |
O4B | 0.30947 (5) | 0.33354 (7) | 0.46325 (2) | 0.0275 (2) | |
N1B | 0.42845 (6) | 0.29231 (7) | 0.45854 (3) | 0.0234 (2) | |
N2B | 0.48873 (6) | 0.31951 (7) | 0.40721 (3) | 0.0224 (2) | |
N3B | 0.35586 (6) | 0.41602 (7) | 0.34748 (3) | 0.0234 (2) | |
N4B | 0.29380 (6) | 0.37286 (7) | 0.39651 (3) | 0.0226 (2) | |
C1B | 0.48486 (8) | 0.28997 (8) | 0.43805 (3) | 0.0224 (3) | |
C2B | 0.41791 (7) | 0.39057 (9) | 0.36105 (3) | 0.0225 (3) | |
C3B | 0.29693 (7) | 0.40300 (9) | 0.36591 (3) | 0.0222 (3) | |
C4B | 0.36778 (8) | 0.32178 (8) | 0.44505 (3) | 0.0225 (3) | |
C5B | 0.42427 (7) | 0.34930 (8) | 0.39360 (3) | 0.0213 (3) | |
C6B | 0.35961 (7) | 0.34745 (8) | 0.41028 (3) | 0.0212 (3) | |
C7B | 0.55766 (8) | 0.24686 (9) | 0.48636 (3) | 0.0248 (3) | |
C8B | 0.57534 (8) | 0.16955 (9) | 0.50036 (3) | 0.0272 (3) | |
H8BA | 0.5748 | 0.1203 | 0.4866 | 0.033* | |
C9B | 0.59417 (8) | 0.16433 (9) | 0.53533 (4) | 0.0280 (3) | |
C10B | 0.61772 (10) | 0.07904 (10) | 0.55111 (4) | 0.0340 (3) | |
C11B | 0.68899 (12) | 0.05144 (13) | 0.53598 (5) | 0.0527 (5) | |
H11D | 0.7264 | 0.0940 | 0.5411 | 0.079* | |
H11E | 0.6815 | 0.0455 | 0.5113 | 0.079* | |
H11F | 0.7045 | −0.0028 | 0.5459 | 0.079* | |
C12B | 0.62986 (15) | 0.08281 (12) | 0.58961 (5) | 0.0599 (6) | |
H12D | 0.5851 | 0.1008 | 0.5997 | 0.090* | |
H12E | 0.6686 | 0.1232 | 0.5956 | 0.090* | |
H12F | 0.6437 | 0.0268 | 0.5983 | 0.090* | |
C13B | 0.56126 (13) | 0.01028 (12) | 0.54247 (5) | 0.0517 (5) | |
H13D | 0.5154 | 0.0251 | 0.5524 | 0.077* | |
H13E | 0.5786 | −0.0439 | 0.5518 | 0.077* | |
H13F | 0.5537 | 0.0056 | 0.5178 | 0.077* | |
C14B | 0.59258 (8) | 0.23819 (9) | 0.55429 (3) | 0.0279 (3) | |
H14B | 0.6051 | 0.2355 | 0.5779 | 0.033* | |
C15B | 0.57323 (8) | 0.31656 (9) | 0.53993 (3) | 0.0254 (3) | |
C16B | 0.57356 (9) | 0.39608 (10) | 0.56204 (4) | 0.0292 (3) | |
C17B | 0.65260 (10) | 0.41894 (11) | 0.57212 (5) | 0.0425 (4) | |
H17D | 0.6761 | 0.3712 | 0.5840 | 0.064* | |
H17E | 0.6537 | 0.4683 | 0.5871 | 0.064* | |
H17F | 0.6783 | 0.4319 | 0.5517 | 0.064* | |
C18B | 0.53259 (12) | 0.37973 (12) | 0.59414 (4) | 0.0456 (4) | |
H18D | 0.5558 | 0.3333 | 0.6070 | 0.068* | |
H18E | 0.4823 | 0.3646 | 0.5878 | 0.068* | |
H18F | 0.5335 | 0.4308 | 0.6082 | 0.068* | |
C19B | 0.53807 (10) | 0.47128 (10) | 0.54329 (4) | 0.0362 (4) | |
H19D | 0.4888 | 0.4560 | 0.5351 | 0.054* | |
H19E | 0.5666 | 0.4866 | 0.5240 | 0.054* | |
H19F | 0.5360 | 0.5194 | 0.5588 | 0.054* | |
C20B | 0.55651 (8) | 0.32041 (9) | 0.50536 (3) | 0.0248 (3) | |
H20B | 0.5444 | 0.3728 | 0.4948 | 0.030* | |
C21B | 0.47752 (8) | 0.45907 (10) | 0.31683 (3) | 0.0264 (3) | |
C22B | 0.51408 (8) | 0.53413 (10) | 0.32040 (4) | 0.0289 (3) | |
H22B | 0.5362 | 0.5498 | 0.3418 | 0.035* | |
C23B | 0.51859 (8) | 0.58756 (10) | 0.29228 (4) | 0.0301 (3) | |
C24B | 0.55810 (9) | 0.67259 (11) | 0.29583 (4) | 0.0360 (3) | 0.801 (4) |
C25B | 0.63660 (14) | 0.65958 (18) | 0.30575 (10) | 0.0596 (9) | 0.801 (4) |
H25D | 0.6597 | 0.6287 | 0.2877 | 0.089* | 0.801 (4) |
H25E | 0.6412 | 0.6271 | 0.3269 | 0.089* | 0.801 (4) |
H25F | 0.6603 | 0.7145 | 0.3091 | 0.089* | 0.801 (4) |
C26B | 0.52077 (15) | 0.72795 (14) | 0.32185 (6) | 0.0454 (6) | 0.801 (4) |
H26D | 0.5240 | 0.7003 | 0.3441 | 0.068* | 0.801 (4) |
H26E | 0.4697 | 0.7358 | 0.3145 | 0.068* | 0.801 (4) |
H26F | 0.5448 | 0.7830 | 0.3235 | 0.068* | 0.801 (4) |
C27B | 0.55294 (15) | 0.72480 (15) | 0.26241 (6) | 0.0477 (7) | 0.801 (4) |
H27D | 0.5741 | 0.6924 | 0.2442 | 0.072* | 0.801 (4) |
H27E | 0.5795 | 0.7779 | 0.2658 | 0.072* | 0.801 (4) |
H27F | 0.5020 | 0.7369 | 0.2561 | 0.072* | 0.801 (4) |
C24D | 0.55810 (9) | 0.67259 (11) | 0.29583 (4) | 0.0360 (3) | 0.199 (4) |
C25D | 0.6210 (7) | 0.6598 (7) | 0.3288 (3) | 0.057 (3) | 0.199 (4) |
H25G | 0.6507 | 0.7109 | 0.3313 | 0.086* | 0.199 (4) |
H25H | 0.6521 | 0.6115 | 0.3243 | 0.086* | 0.199 (4) |
H25I | 0.5963 | 0.6497 | 0.3498 | 0.086* | 0.199 (4) |
C26D | 0.5099 (11) | 0.7322 (13) | 0.2997 (6) | 0.105 (6)* | 0.199 (4) |
H26G | 0.4656 | 0.7189 | 0.2860 | 0.157* | 0.199 (4) |
H26H | 0.5294 | 0.7863 | 0.2923 | 0.157* | 0.199 (4) |
H26I | 0.4989 | 0.7358 | 0.3237 | 0.157* | 0.199 (4) |
C27D | 0.6096 (7) | 0.6793 (8) | 0.2668 (3) | 0.064 (3)* | 0.199 (4) |
H27G | 0.5814 | 0.6837 | 0.2452 | 0.097* | 0.199 (4) |
H27H | 0.6404 | 0.6289 | 0.2666 | 0.097* | 0.199 (4) |
H27I | 0.6401 | 0.7295 | 0.2701 | 0.097* | 0.199 (4) |
C28B | 0.48641 (8) | 0.56038 (10) | 0.26153 (4) | 0.0297 (3) | |
H28B | 0.4894 | 0.5956 | 0.2422 | 0.036* | |
C29B | 0.44983 (8) | 0.48337 (10) | 0.25797 (3) | 0.0270 (3) | |
C30B | 0.41976 (9) | 0.45435 (10) | 0.22287 (4) | 0.0319 (3) | |
C31B | 0.36267 (12) | 0.38571 (13) | 0.22561 (5) | 0.0498 (5) | |
H31D | 0.3240 | 0.4061 | 0.2395 | 0.075* | |
H31E | 0.3850 | 0.3354 | 0.2362 | 0.075* | |
H31F | 0.3423 | 0.3714 | 0.2029 | 0.075* | |
C32B | 0.48378 (11) | 0.41841 (14) | 0.20413 (4) | 0.0489 (5) | |
H32D | 0.4664 | 0.3977 | 0.1818 | 0.073* | |
H32E | 0.5059 | 0.3718 | 0.2173 | 0.073* | |
H32F | 0.5199 | 0.4629 | 0.2014 | 0.073* | |
C33B | 0.38585 (11) | 0.52847 (11) | 0.20266 (4) | 0.0408 (4) | |
H33D | 0.3488 | 0.5553 | 0.2159 | 0.061* | |
H33E | 0.3636 | 0.5077 | 0.1812 | 0.061* | |
H33F | 0.4235 | 0.5698 | 0.1980 | 0.061* | |
C34B | 0.44492 (8) | 0.43221 (9) | 0.28637 (4) | 0.0263 (3) | |
H34B | 0.4197 | 0.3800 | 0.2849 | 0.032* | |
C35B | 0.17072 (8) | 0.43231 (10) | 0.36569 (3) | 0.0258 (3) | |
C36B | 0.11648 (8) | 0.37749 (10) | 0.35517 (3) | 0.0276 (3) | |
H36B | 0.1254 | 0.3344 | 0.3392 | 0.033* | |
C37B | 0.04821 (8) | 0.38584 (11) | 0.36820 (4) | 0.0317 (3) | |
C38B | −0.01183 (9) | 0.32524 (13) | 0.35537 (4) | 0.0398 (4) | |
C39B | −0.08502 (10) | 0.34739 (18) | 0.36965 (6) | 0.0624 (7) | |
H39G | −0.0812 | 0.3432 | 0.3945 | 0.094* | |
H39H | −0.1221 | 0.3080 | 0.3606 | 0.094* | |
H39I | −0.0986 | 0.4051 | 0.3630 | 0.094* | |
C40B | −0.02099 (10) | 0.33130 (16) | 0.31658 (4) | 0.0533 (5) | |
H40G | −0.0311 | 0.3899 | 0.3100 | 0.080* | |
H40H | −0.0614 | 0.2953 | 0.3084 | 0.080* | |
H40I | 0.0236 | 0.3125 | 0.3066 | 0.080* | |
C41B | 0.00950 (10) | 0.23486 (14) | 0.36535 (5) | 0.0501 (5) | |
H41G | 0.0139 | 0.2302 | 0.3901 | 0.075* | |
H41H | 0.0560 | 0.2209 | 0.3559 | 0.075* | |
H41I | −0.0278 | 0.1956 | 0.3564 | 0.075* | |
C42B | 0.03805 (8) | 0.44858 (12) | 0.39217 (4) | 0.0345 (3) | |
H42B | −0.0084 | 0.4546 | 0.4011 | 0.041* | |
C43B | 0.09347 (9) | 0.50293 (11) | 0.40349 (4) | 0.0325 (3) | |
C44B | 0.08155 (10) | 0.57168 (12) | 0.43013 (4) | 0.0399 (4) | 0.828 (4) |
C45B | 0.00561 (16) | 0.5647 (2) | 0.44420 (9) | 0.0682 (10) | 0.828 (4) |
H45G | −0.0313 | 0.5735 | 0.4258 | 0.102* | 0.828 (4) |
H45H | 0.0003 | 0.6076 | 0.4618 | 0.102* | 0.828 (4) |
H45I | −0.0005 | 0.5085 | 0.4540 | 0.102* | 0.828 (4) |
C46B | 0.09038 (18) | 0.65706 (15) | 0.41436 (6) | 0.0568 (8) | 0.828 (4) |
H46G | 0.1399 | 0.6630 | 0.4070 | 0.085* | 0.828 (4) |
H46H | 0.0809 | 0.7010 | 0.4311 | 0.085* | 0.828 (4) |
H46I | 0.0560 | 0.6629 | 0.3947 | 0.085* | 0.828 (4) |
C47B | 0.13748 (15) | 0.56001 (16) | 0.45984 (5) | 0.0489 (6) | 0.828 (4) |
H47G | 0.1863 | 0.5669 | 0.4517 | 0.073* | 0.828 (4) |
H47H | 0.1326 | 0.5034 | 0.4694 | 0.073* | 0.828 (4) |
H47I | 0.1293 | 0.6023 | 0.4773 | 0.073* | 0.828 (4) |
C44D | 0.08155 (10) | 0.57168 (12) | 0.43013 (4) | 0.0399 (4) | 0.172 (4) |
C45D | 0.0218 (10) | 0.6420 (9) | 0.4154 (4) | 0.073 (5) | 0.172 (4) |
H45J | −0.0208 | 0.6129 | 0.4053 | 0.109* | 0.172 (4) |
H45K | 0.0436 | 0.6769 | 0.3981 | 0.109* | 0.172 (4) |
H45L | 0.0073 | 0.6780 | 0.4340 | 0.109* | 0.172 (4) |
C46D | 0.1501 (9) | 0.6337 (12) | 0.4395 (4) | 0.085 (6) | 0.172 (4) |
H46J | 0.1904 | 0.6005 | 0.4496 | 0.127* | 0.172 (4) |
H46K | 0.1358 | 0.6767 | 0.4557 | 0.127* | 0.172 (4) |
H46L | 0.1652 | 0.6614 | 0.4188 | 0.127* | 0.172 (4) |
C47D | 0.0567 (13) | 0.5434 (10) | 0.4624 (4) | 0.080 (6) | 0.172 (4) |
H47J | 0.0920 | 0.5038 | 0.4728 | 0.120* | 0.172 (4) |
H47K | 0.0098 | 0.5150 | 0.4587 | 0.120* | 0.172 (4) |
H47L | 0.0514 | 0.5920 | 0.4774 | 0.120* | 0.172 (4) |
C48B | 0.16104 (8) | 0.49488 (10) | 0.38948 (4) | 0.0294 (3) | |
H48B | 0.1997 | 0.5318 | 0.3962 | 0.035* | |
C49B | 0.31608 (8) | 0.32787 (10) | 0.49899 (3) | 0.0270 (3) | |
C50B | 0.32876 (8) | 0.25091 (10) | 0.51467 (4) | 0.0290 (3) | |
H50B | 0.3380 | 0.2019 | 0.5017 | 0.035* | |
C51B | 0.32764 (8) | 0.24702 (10) | 0.54994 (4) | 0.0313 (3) | |
C52B | 0.33858 (10) | 0.16366 (11) | 0.56920 (4) | 0.0385 (4) | |
C53B | 0.26949 (13) | 0.14339 (15) | 0.58758 (5) | 0.0589 (6) | |
H53D | 0.2283 | 0.1394 | 0.5710 | 0.088* | |
H53E | 0.2605 | 0.1883 | 0.6039 | 0.088* | |
H53F | 0.2756 | 0.0895 | 0.5996 | 0.088* | |
C54B | 0.40305 (13) | 0.17163 (14) | 0.59514 (5) | 0.0558 (5) | |
H54D | 0.4469 | 0.1850 | 0.5833 | 0.084* | |
H54E | 0.4099 | 0.1182 | 0.6074 | 0.084* | |
H54F | 0.3935 | 0.2168 | 0.6113 | 0.084* | |
C55B | 0.35358 (13) | 0.09045 (12) | 0.54540 (5) | 0.0527 (5) | |
H55D | 0.3976 | 0.1022 | 0.5335 | 0.079* | |
H55E | 0.3126 | 0.0837 | 0.5288 | 0.079* | |
H55F | 0.3601 | 0.0384 | 0.5586 | 0.079* | |
C56B | 0.31424 (9) | 0.32095 (11) | 0.56768 (4) | 0.0351 (3) | |
H56B | 0.3139 | 0.3184 | 0.5917 | 0.042* | |
C57B | 0.30132 (9) | 0.39841 (11) | 0.55181 (4) | 0.0340 (3) | |
C58B | 0.28413 (11) | 0.47920 (12) | 0.57138 (4) | 0.0438 (4) | 0.809 (4) |
C59B | 0.2886 (3) | 0.4655 (2) | 0.60968 (7) | 0.0890 (15) | 0.809 (4) |
H59G | 0.3376 | 0.4471 | 0.6170 | 0.134* | 0.809 (4) |
H59H | 0.2537 | 0.4220 | 0.6156 | 0.134* | 0.809 (4) |
H59I | 0.2774 | 0.5184 | 0.6211 | 0.134* | 0.809 (4) |
C60B | 0.20934 (16) | 0.5100 (2) | 0.55992 (9) | 0.0770 (12) | 0.809 (4) |
H60G | 0.2076 | 0.5211 | 0.5355 | 0.116* | 0.809 (4) |
H60H | 0.1984 | 0.5620 | 0.5721 | 0.116* | 0.809 (4) |
H60I | 0.1735 | 0.4667 | 0.5648 | 0.116* | 0.809 (4) |
C61B | 0.33951 (17) | 0.54803 (17) | 0.56392 (8) | 0.0625 (9) | 0.809 (4) |
H61G | 0.3885 | 0.5273 | 0.5699 | 0.094* | 0.809 (4) |
H61H | 0.3300 | 0.5984 | 0.5774 | 0.094* | 0.809 (4) |
H61I | 0.3354 | 0.5623 | 0.5397 | 0.094* | 0.809 (4) |
C58D | 0.28413 (11) | 0.47920 (12) | 0.57138 (4) | 0.0438 (4) | 0.191 (4) |
C59D | 0.2228 (8) | 0.4572 (10) | 0.5964 (4) | 0.072 (4)* | 0.191 (4) |
H59J | 0.2121 | 0.5073 | 0.6099 | 0.107* | 0.191 (4) |
H59K | 0.2395 | 0.4115 | 0.6116 | 0.107* | 0.191 (4) |
H59L | 0.1790 | 0.4394 | 0.5833 | 0.107* | 0.191 (4) |
C61D | 0.3518 (9) | 0.5047 (11) | 0.5946 (4) | 0.086 (5)* | 0.191 (4) |
H61J | 0.3381 | 0.5487 | 0.6105 | 0.129* | 0.191 (4) |
H61K | 0.3898 | 0.5261 | 0.5806 | 0.129* | 0.191 (4) |
H61L | 0.3697 | 0.4552 | 0.6074 | 0.129* | 0.191 (4) |
C60D | 0.2627 (12) | 0.5522 (13) | 0.5494 (5) | 0.106 (6)* | 0.191 (4) |
H60J | 0.2485 | 0.5995 | 0.5636 | 0.159* | 0.191 (4) |
H60K | 0.2217 | 0.5360 | 0.5340 | 0.159* | 0.191 (4) |
H60L | 0.3036 | 0.5691 | 0.5362 | 0.159* | 0.191 (4) |
C62B | 0.30251 (8) | 0.40060 (10) | 0.51637 (4) | 0.0310 (3) | |
H62B | 0.2940 | 0.4521 | 0.5045 | 0.037* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.0192 (4) | 0.0344 (5) | 0.0196 (4) | 0.0024 (4) | −0.0008 (3) | 0.0048 (4) |
O2A | 0.0191 (4) | 0.0324 (5) | 0.0197 (4) | 0.0004 (4) | 0.0020 (3) | 0.0058 (4) |
O3A | 0.0187 (5) | 0.0358 (5) | 0.0208 (4) | 0.0023 (4) | 0.0003 (3) | 0.0053 (4) |
O4A | 0.0188 (4) | 0.0373 (5) | 0.0184 (4) | −0.0003 (4) | 0.0015 (3) | 0.0046 (4) |
N1A | 0.0200 (5) | 0.0250 (5) | 0.0199 (5) | −0.0001 (4) | 0.0005 (4) | 0.0012 (4) |
N2A | 0.0200 (5) | 0.0262 (5) | 0.0196 (5) | 0.0003 (4) | 0.0000 (4) | 0.0024 (4) |
N3A | 0.0199 (5) | 0.0231 (5) | 0.0201 (5) | −0.0011 (4) | 0.0003 (4) | 0.0004 (4) |
N4A | 0.0196 (5) | 0.0223 (5) | 0.0185 (5) | −0.0009 (4) | −0.0009 (4) | 0.0005 (4) |
C1A | 0.0209 (6) | 0.0230 (6) | 0.0193 (6) | 0.0009 (5) | −0.0019 (5) | 0.0006 (5) |
C2A | 0.0213 (6) | 0.0212 (6) | 0.0189 (6) | −0.0012 (5) | 0.0000 (5) | 0.0010 (5) |
C3A | 0.0201 (6) | 0.0197 (6) | 0.0185 (6) | −0.0021 (5) | −0.0025 (4) | 0.0004 (5) |
C4A | 0.0225 (6) | 0.0209 (6) | 0.0183 (6) | −0.0018 (5) | 0.0012 (5) | 0.0000 (5) |
C5A | 0.0200 (6) | 0.0209 (6) | 0.0187 (6) | −0.0014 (5) | −0.0005 (5) | 0.0000 (5) |
C6A | 0.0205 (6) | 0.0194 (6) | 0.0189 (6) | −0.0016 (5) | −0.0001 (5) | −0.0008 (5) |
C7A | 0.0192 (6) | 0.0297 (7) | 0.0188 (6) | −0.0007 (5) | −0.0028 (5) | 0.0037 (5) |
C8A | 0.0244 (7) | 0.0283 (7) | 0.0223 (6) | 0.0020 (5) | −0.0009 (5) | −0.0022 (5) |
C9A | 0.0260 (7) | 0.0248 (7) | 0.0244 (6) | 0.0007 (5) | −0.0030 (5) | 0.0011 (5) |
C10A | 0.0402 (9) | 0.0275 (7) | 0.0283 (7) | 0.0086 (6) | −0.0030 (6) | 0.0019 (6) |
C11A | 0.0744 (16) | 0.0656 (14) | 0.0768 (15) | 0.0464 (13) | 0.0305 (13) | 0.0304 (12) |
C12A | 0.0777 (14) | 0.0319 (8) | 0.0363 (9) | 0.0172 (9) | −0.0194 (9) | 0.0024 (7) |
C13A | 0.0721 (14) | 0.0250 (8) | 0.0666 (13) | 0.0053 (9) | −0.0294 (11) | −0.0009 (8) |
C14A | 0.0273 (7) | 0.0269 (7) | 0.0199 (6) | −0.0001 (6) | −0.0030 (5) | 0.0022 (5) |
C15A | 0.0218 (6) | 0.0256 (6) | 0.0218 (6) | −0.0017 (5) | −0.0029 (5) | −0.0012 (5) |
C16A | 0.0291 (7) | 0.0287 (7) | 0.0231 (6) | 0.0024 (6) | −0.0010 (5) | −0.0026 (5) |
C17A | 0.0415 (9) | 0.0364 (8) | 0.0449 (9) | −0.0045 (7) | 0.0067 (7) | −0.0138 (7) |
C18A | 0.0529 (10) | 0.0438 (9) | 0.0229 (7) | 0.0091 (8) | 0.0015 (7) | −0.0028 (6) |
C19A | 0.0337 (8) | 0.0461 (9) | 0.0304 (7) | 0.0089 (7) | 0.0006 (6) | −0.0047 (7) |
C20A | 0.0202 (6) | 0.0236 (6) | 0.0249 (6) | 0.0010 (5) | −0.0023 (5) | 0.0019 (5) |
C21A | 0.0202 (6) | 0.0304 (7) | 0.0226 (6) | 0.0019 (5) | 0.0033 (5) | 0.0084 (5) |
C22A | 0.0254 (7) | 0.0313 (7) | 0.0232 (6) | 0.0018 (6) | 0.0017 (5) | 0.0065 (5) |
C23A | 0.0295 (7) | 0.0338 (7) | 0.0255 (7) | 0.0060 (6) | 0.0057 (5) | 0.0080 (6) |
C24A | 0.0367 (8) | 0.0451 (9) | 0.0286 (7) | 0.0077 (7) | 0.0109 (6) | 0.0036 (7) |
C25A | 0.0561 (12) | 0.0646 (13) | 0.0496 (11) | 0.0190 (11) | 0.0088 (9) | −0.0082 (10) |
C26A | 0.0516 (12) | 0.0915 (17) | 0.0366 (9) | −0.0008 (12) | 0.0093 (8) | −0.0186 (10) |
C27A | 0.105 (2) | 0.0616 (13) | 0.0338 (9) | −0.0009 (13) | 0.0267 (11) | 0.0055 (9) |
C28A | 0.0227 (7) | 0.0376 (8) | 0.0325 (7) | 0.0047 (6) | 0.0087 (5) | 0.0123 (6) |
C29A | 0.0216 (7) | 0.0321 (7) | 0.0304 (7) | 0.0011 (6) | 0.0020 (5) | 0.0116 (6) |
C30A | 0.0209 (7) | 0.0411 (8) | 0.0387 (8) | −0.0049 (6) | 0.0014 (6) | 0.0100 (7) |
C31A | 0.0216 (8) | 0.0693 (13) | 0.0502 (10) | −0.0040 (8) | 0.0030 (7) | 0.0121 (9) |
C32A | 0.0321 (9) | 0.0405 (10) | 0.0743 (13) | −0.0092 (8) | −0.0012 (8) | 0.0089 (9) |
C33A | 0.0330 (8) | 0.0599 (11) | 0.0364 (8) | −0.0121 (8) | −0.0039 (7) | 0.0067 (8) |
C34A | 0.0224 (7) | 0.0304 (7) | 0.0241 (6) | 0.0003 (5) | 0.0025 (5) | 0.0073 (5) |
C35A | 0.0196 (6) | 0.0249 (6) | 0.0250 (6) | 0.0011 (5) | 0.0014 (5) | 0.0041 (5) |
C36A | 0.0255 (7) | 0.0269 (7) | 0.0274 (7) | −0.0006 (6) | 0.0011 (5) | −0.0007 (5) |
C37A | 0.0304 (8) | 0.0287 (7) | 0.0370 (8) | 0.0014 (6) | 0.0093 (6) | −0.0030 (6) |
C38A | 0.0381 (9) | 0.0471 (10) | 0.0438 (9) | 0.0079 (8) | 0.0105 (7) | −0.0123 (8) |
C39A | 0.061 (2) | 0.0478 (18) | 0.0343 (15) | 0.0134 (16) | 0.0040 (13) | −0.0112 (13) |
C40A | 0.058 (2) | 0.0455 (17) | 0.0446 (17) | 0.0104 (15) | 0.0247 (15) | 0.0074 (14) |
C41A | 0.064 (2) | 0.0401 (17) | 0.0398 (16) | 0.0239 (17) | 0.0077 (15) | 0.0015 (13) |
C38C | 0.0381 (9) | 0.0471 (10) | 0.0438 (9) | 0.0079 (8) | 0.0105 (7) | −0.0123 (8) |
C39C | 0.062 (3) | 0.035 (2) | 0.0290 (19) | −0.0020 (19) | 0.0084 (18) | −0.0070 (16) |
C40C | 0.054 (3) | 0.042 (2) | 0.0268 (18) | 0.014 (2) | 0.0110 (17) | 0.0084 (16) |
C41C | 0.042 (3) | 0.060 (3) | 0.046 (2) | 0.017 (2) | 0.010 (2) | −0.010 (2) |
C42A | 0.0206 (7) | 0.0323 (8) | 0.0490 (9) | 0.0008 (6) | 0.0076 (6) | −0.0018 (7) |
C43A | 0.0218 (7) | 0.0260 (7) | 0.0401 (8) | −0.0017 (6) | −0.0024 (6) | 0.0008 (6) |
C44A | 0.0236 (7) | 0.0371 (8) | 0.0495 (9) | −0.0051 (6) | −0.0061 (7) | −0.0022 (7) |
C45A | 0.044 (2) | 0.072 (3) | 0.048 (2) | −0.035 (2) | −0.0093 (17) | 0.014 (2) |
C46A | 0.0403 (19) | 0.045 (2) | 0.0408 (18) | −0.0052 (16) | −0.0136 (15) | −0.0108 (15) |
C47A | 0.0304 (17) | 0.053 (2) | 0.0352 (17) | 0.0026 (15) | −0.0093 (13) | 0.0041 (15) |
C44C | 0.0236 (7) | 0.0371 (8) | 0.0495 (9) | −0.0051 (6) | −0.0061 (7) | −0.0022 (7) |
C45C | 0.0233 (17) | 0.057 (2) | 0.096 (3) | 0.0034 (16) | −0.0156 (18) | −0.027 (2) |
C46C | 0.0321 (16) | 0.0397 (18) | 0.0466 (18) | −0.0060 (14) | −0.0019 (13) | −0.0104 (14) |
C47C | 0.050 (2) | 0.060 (2) | 0.050 (2) | −0.0133 (19) | −0.0296 (18) | 0.0114 (18) |
C48A | 0.0231 (7) | 0.0247 (6) | 0.0279 (7) | 0.0003 (5) | 0.0002 (5) | 0.0005 (5) |
C49A | 0.0192 (6) | 0.0340 (7) | 0.0192 (6) | −0.0009 (5) | 0.0015 (5) | 0.0056 (5) |
C50A | 0.0228 (7) | 0.0327 (7) | 0.0211 (6) | −0.0031 (6) | −0.0005 (5) | 0.0010 (5) |
C51A | 0.0240 (7) | 0.0372 (8) | 0.0218 (6) | −0.0019 (6) | 0.0019 (5) | −0.0003 (6) |
C52A | 0.0249 (7) | 0.0438 (9) | 0.0260 (7) | −0.0043 (6) | 0.0042 (5) | −0.0067 (6) |
C53A | 0.0278 (9) | 0.0831 (15) | 0.0562 (11) | −0.0023 (9) | 0.0073 (8) | −0.0369 (11) |
C54A | 0.0572 (12) | 0.0418 (10) | 0.0525 (11) | 0.0006 (9) | 0.0227 (9) | −0.0101 (8) |
C55A | 0.0609 (12) | 0.0663 (13) | 0.0252 (8) | 0.0023 (10) | 0.0004 (8) | −0.0078 (8) |
C56A | 0.0293 (8) | 0.0431 (9) | 0.0347 (8) | −0.0116 (7) | 0.0132 (6) | −0.0053 (7) |
C57A | 0.0370 (9) | 0.0385 (8) | 0.0381 (8) | −0.0128 (7) | 0.0136 (7) | −0.0073 (7) |
C58A | 0.0725 (16) | 0.0599 (13) | 0.0948 (18) | −0.0411 (12) | 0.0554 (14) | −0.0412 (13) |
C59A | 0.074 (4) | 0.031 (2) | 0.047 (3) | −0.011 (2) | 0.031 (3) | 0.0011 (19) |
C60A | 0.036 (2) | 0.042 (3) | 0.095 (6) | −0.007 (2) | −0.005 (3) | −0.015 (3) |
C61A | 0.0682 (14) | 0.0398 (10) | 0.0534 (11) | −0.0202 (10) | 0.0210 (10) | −0.0132 (8) |
C58C | 0.0725 (16) | 0.0599 (13) | 0.0948 (18) | −0.0411 (12) | 0.0554 (14) | −0.0412 (13) |
C59C | 0.102 (6) | 0.054 (3) | 0.065 (3) | −0.038 (3) | 0.039 (4) | −0.006 (3) |
C60C | 0.038 (2) | 0.064 (3) | 0.078 (4) | −0.020 (2) | 0.002 (2) | −0.029 (3) |
C61C | 0.0682 (14) | 0.0398 (10) | 0.0534 (11) | −0.0202 (10) | 0.0210 (10) | −0.0132 (8) |
C62A | 0.0298 (7) | 0.0328 (7) | 0.0270 (7) | −0.0024 (6) | 0.0067 (6) | −0.0018 (6) |
O1B | 0.0300 (5) | 0.0315 (5) | 0.0174 (4) | 0.0078 (4) | −0.0022 (4) | 0.0010 (4) |
O2B | 0.0225 (5) | 0.0396 (6) | 0.0220 (4) | 0.0039 (4) | 0.0023 (4) | 0.0100 (4) |
O3B | 0.0202 (5) | 0.0388 (5) | 0.0201 (4) | 0.0018 (4) | 0.0004 (3) | 0.0034 (4) |
O4B | 0.0247 (5) | 0.0406 (6) | 0.0171 (4) | −0.0021 (4) | 0.0007 (4) | 0.0020 (4) |
N1B | 0.0269 (6) | 0.0248 (5) | 0.0181 (5) | −0.0022 (5) | −0.0018 (4) | 0.0001 (4) |
N2B | 0.0243 (6) | 0.0236 (5) | 0.0191 (5) | 0.0014 (4) | −0.0014 (4) | 0.0002 (4) |
N3B | 0.0223 (6) | 0.0273 (6) | 0.0203 (5) | 0.0006 (5) | −0.0001 (4) | 0.0017 (4) |
N4B | 0.0224 (5) | 0.0254 (5) | 0.0199 (5) | −0.0028 (4) | −0.0008 (4) | −0.0012 (4) |
C1B | 0.0256 (7) | 0.0219 (6) | 0.0193 (6) | 0.0010 (5) | −0.0032 (5) | −0.0022 (5) |
C2B | 0.0232 (6) | 0.0247 (6) | 0.0193 (6) | −0.0002 (5) | 0.0002 (5) | −0.0001 (5) |
C3B | 0.0222 (6) | 0.0243 (6) | 0.0196 (6) | −0.0006 (5) | −0.0021 (5) | −0.0017 (5) |
C4B | 0.0255 (7) | 0.0220 (6) | 0.0198 (6) | −0.0048 (5) | 0.0002 (5) | −0.0013 (5) |
C5B | 0.0247 (7) | 0.0204 (6) | 0.0185 (6) | −0.0010 (5) | −0.0016 (5) | −0.0014 (5) |
C6B | 0.0247 (6) | 0.0204 (6) | 0.0182 (6) | −0.0039 (5) | −0.0008 (5) | −0.0014 (5) |
C7B | 0.0251 (7) | 0.0309 (7) | 0.0181 (6) | 0.0005 (6) | −0.0016 (5) | 0.0009 (5) |
C8B | 0.0316 (7) | 0.0275 (7) | 0.0220 (6) | 0.0004 (6) | −0.0037 (5) | −0.0019 (5) |
C9B | 0.0331 (7) | 0.0284 (7) | 0.0219 (6) | −0.0017 (6) | −0.0042 (5) | 0.0025 (5) |
C10B | 0.0480 (9) | 0.0281 (7) | 0.0246 (7) | −0.0015 (7) | −0.0104 (6) | 0.0042 (6) |
C11B | 0.0601 (13) | 0.0423 (10) | 0.0544 (11) | 0.0126 (9) | −0.0084 (9) | 0.0115 (9) |
C12B | 0.113 (2) | 0.0365 (9) | 0.0284 (8) | 0.0043 (11) | −0.0168 (10) | 0.0054 (7) |
C13B | 0.0706 (14) | 0.0353 (9) | 0.0469 (10) | −0.0112 (9) | −0.0171 (9) | 0.0109 (8) |
C14B | 0.0327 (7) | 0.0312 (7) | 0.0189 (6) | −0.0036 (6) | −0.0053 (5) | 0.0015 (5) |
C15B | 0.0254 (7) | 0.0281 (7) | 0.0224 (6) | −0.0043 (5) | −0.0019 (5) | −0.0009 (5) |
C16B | 0.0360 (8) | 0.0288 (7) | 0.0220 (6) | −0.0037 (6) | −0.0050 (6) | −0.0031 (5) |
C17B | 0.0438 (10) | 0.0345 (8) | 0.0469 (9) | −0.0060 (7) | −0.0170 (8) | −0.0041 (7) |
C18B | 0.0672 (13) | 0.0397 (9) | 0.0307 (8) | −0.0019 (9) | 0.0105 (8) | −0.0054 (7) |
C19B | 0.0479 (10) | 0.0295 (7) | 0.0302 (7) | 0.0019 (7) | −0.0089 (7) | −0.0060 (6) |
C20B | 0.0254 (7) | 0.0264 (7) | 0.0224 (6) | −0.0001 (5) | −0.0011 (5) | 0.0015 (5) |
C21B | 0.0218 (6) | 0.0354 (7) | 0.0222 (6) | 0.0046 (6) | 0.0038 (5) | 0.0080 (6) |
C22B | 0.0214 (6) | 0.0429 (8) | 0.0223 (6) | −0.0015 (6) | 0.0003 (5) | 0.0020 (6) |
C23B | 0.0255 (7) | 0.0372 (8) | 0.0279 (7) | −0.0022 (6) | 0.0035 (5) | 0.0041 (6) |
C24B | 0.0321 (8) | 0.0429 (9) | 0.0329 (8) | −0.0100 (7) | 0.0012 (6) | 0.0028 (7) |
C25B | 0.0313 (12) | 0.0498 (15) | 0.095 (3) | −0.0092 (11) | −0.0182 (13) | 0.0156 (15) |
C26B | 0.0592 (15) | 0.0327 (11) | 0.0455 (13) | −0.0127 (10) | 0.0139 (11) | −0.0015 (9) |
C27B | 0.0635 (16) | 0.0442 (13) | 0.0349 (11) | −0.0216 (12) | −0.0013 (10) | 0.0106 (9) |
C24D | 0.0321 (8) | 0.0429 (9) | 0.0329 (8) | −0.0100 (7) | 0.0012 (6) | 0.0028 (7) |
C25D | 0.076 (8) | 0.063 (7) | 0.032 (5) | −0.039 (6) | −0.003 (5) | 0.005 (5) |
C28B | 0.0305 (7) | 0.0342 (7) | 0.0245 (7) | −0.0007 (6) | 0.0023 (5) | 0.0076 (6) |
C29B | 0.0256 (7) | 0.0328 (7) | 0.0224 (6) | 0.0029 (6) | −0.0002 (5) | 0.0039 (6) |
C30B | 0.0393 (8) | 0.0325 (8) | 0.0233 (7) | 0.0038 (7) | −0.0046 (6) | 0.0040 (6) |
C31B | 0.0624 (12) | 0.0484 (10) | 0.0364 (9) | −0.0138 (9) | −0.0195 (8) | 0.0053 (8) |
C32B | 0.0573 (12) | 0.0579 (11) | 0.0308 (8) | 0.0199 (10) | −0.0040 (8) | −0.0060 (8) |
C33B | 0.0558 (11) | 0.0369 (8) | 0.0282 (7) | 0.0086 (8) | −0.0124 (7) | 0.0027 (6) |
C34B | 0.0235 (7) | 0.0294 (7) | 0.0262 (7) | 0.0029 (6) | 0.0017 (5) | 0.0048 (6) |
C35B | 0.0217 (6) | 0.0353 (7) | 0.0205 (6) | 0.0035 (6) | 0.0008 (5) | 0.0049 (5) |
C36B | 0.0240 (7) | 0.0381 (8) | 0.0206 (6) | 0.0022 (6) | −0.0006 (5) | 0.0002 (6) |
C37B | 0.0225 (7) | 0.0486 (9) | 0.0238 (7) | −0.0001 (6) | −0.0008 (5) | −0.0001 (6) |
C38B | 0.0222 (7) | 0.0656 (11) | 0.0318 (8) | −0.0053 (7) | 0.0024 (6) | −0.0080 (8) |
C39B | 0.0234 (8) | 0.1078 (19) | 0.0563 (12) | −0.0105 (10) | 0.0054 (8) | −0.0287 (12) |
C40B | 0.0349 (9) | 0.0915 (16) | 0.0328 (9) | −0.0118 (10) | −0.0043 (7) | −0.0106 (9) |
C41B | 0.0361 (9) | 0.0612 (12) | 0.0532 (11) | −0.0174 (9) | 0.0049 (8) | −0.0025 (9) |
C42B | 0.0236 (7) | 0.0535 (10) | 0.0266 (7) | 0.0049 (7) | 0.0035 (5) | −0.0013 (7) |
C43B | 0.0320 (8) | 0.0413 (8) | 0.0241 (7) | 0.0057 (7) | 0.0015 (6) | −0.0014 (6) |
C44B | 0.0398 (9) | 0.0464 (10) | 0.0340 (8) | 0.0030 (8) | 0.0068 (7) | −0.0089 (7) |
C45B | 0.0513 (16) | 0.084 (2) | 0.072 (2) | −0.0082 (15) | 0.0264 (14) | −0.0470 (18) |
C46B | 0.086 (2) | 0.0396 (12) | 0.0457 (13) | 0.0121 (13) | 0.0065 (13) | −0.0071 (10) |
C47B | 0.0629 (15) | 0.0530 (14) | 0.0302 (10) | 0.0036 (12) | −0.0019 (10) | −0.0131 (9) |
C44D | 0.0398 (9) | 0.0464 (10) | 0.0340 (8) | 0.0030 (8) | 0.0068 (7) | −0.0089 (7) |
C45D | 0.090 (12) | 0.055 (8) | 0.073 (9) | 0.026 (8) | −0.005 (8) | −0.015 (7) |
C46D | 0.077 (11) | 0.099 (13) | 0.079 (11) | −0.018 (9) | 0.013 (8) | −0.051 (10) |
C47D | 0.133 (18) | 0.056 (8) | 0.054 (8) | −0.004 (10) | 0.043 (10) | −0.015 (7) |
C48B | 0.0288 (7) | 0.0349 (8) | 0.0244 (6) | 0.0004 (6) | −0.0004 (5) | 0.0012 (6) |
C49B | 0.0235 (7) | 0.0395 (8) | 0.0180 (6) | −0.0053 (6) | 0.0006 (5) | 0.0013 (5) |
C50B | 0.0292 (7) | 0.0356 (8) | 0.0222 (7) | −0.0064 (6) | 0.0002 (5) | 0.0000 (6) |
C51B | 0.0322 (8) | 0.0389 (8) | 0.0225 (7) | −0.0098 (6) | −0.0007 (5) | 0.0043 (6) |
C52B | 0.0485 (10) | 0.0412 (9) | 0.0251 (7) | −0.0111 (8) | −0.0033 (7) | 0.0080 (6) |
C53B | 0.0665 (14) | 0.0653 (13) | 0.0455 (10) | −0.0150 (11) | 0.0099 (10) | 0.0243 (10) |
C54B | 0.0679 (14) | 0.0505 (11) | 0.0463 (10) | −0.0078 (10) | −0.0224 (10) | 0.0137 (9) |
C55B | 0.0824 (15) | 0.0367 (9) | 0.0387 (9) | −0.0056 (10) | −0.0010 (9) | 0.0095 (8) |
C56B | 0.0397 (8) | 0.0479 (9) | 0.0179 (6) | −0.0088 (7) | 0.0016 (6) | 0.0002 (6) |
C57B | 0.0363 (8) | 0.0420 (9) | 0.0239 (7) | −0.0054 (7) | 0.0025 (6) | −0.0029 (6) |
C58B | 0.0535 (11) | 0.0476 (10) | 0.0307 (8) | −0.0003 (9) | 0.0072 (7) | −0.0082 (7) |
C59B | 0.172 (5) | 0.0635 (19) | 0.0328 (13) | 0.003 (2) | 0.0167 (18) | −0.0167 (13) |
C60B | 0.0482 (16) | 0.092 (2) | 0.091 (2) | 0.0112 (16) | 0.0064 (15) | −0.053 (2) |
C61B | 0.0620 (17) | 0.0447 (14) | 0.082 (2) | −0.0083 (12) | 0.0168 (15) | −0.0245 (14) |
C58D | 0.0535 (11) | 0.0476 (10) | 0.0307 (8) | −0.0003 (9) | 0.0072 (7) | −0.0082 (7) |
C62B | 0.0321 (8) | 0.0360 (8) | 0.0250 (7) | −0.0029 (6) | 0.0026 (6) | 0.0018 (6) |
O1A—C1A | 1.3557 (15) | O1B—C1B | 1.3572 (16) |
O1A—C7A | 1.4071 (15) | O1B—C7B | 1.4053 (15) |
O2A—C2A | 1.3417 (15) | O2B—C2B | 1.3404 (16) |
O2A—C21A | 1.4110 (15) | O2B—C21B | 1.4247 (16) |
O3A—C3A | 1.3467 (15) | O3B—C3B | 1.3520 (16) |
O3A—C35A | 1.4005 (16) | O3B—C35B | 1.4086 (16) |
O4A—C4A | 1.3355 (15) | O4B—C4B | 1.3398 (17) |
O4A—C49A | 1.4128 (15) | O4B—C49B | 1.4121 (15) |
N1A—C4A | 1.3025 (17) | N1B—C4B | 1.3021 (18) |
N1A—C1A | 1.3638 (16) | N1B—C1B | 1.3537 (18) |
N2A—C1A | 1.2988 (17) | N2B—C1B | 1.3095 (17) |
N2A—C5A | 1.3685 (16) | N2B—C5B | 1.3649 (17) |
N3A—C2A | 1.3101 (17) | N3B—C2B | 1.3037 (18) |
N3A—C3A | 1.3537 (16) | N3B—C3B | 1.3574 (17) |
N4A—C3A | 1.3104 (17) | N4B—C3B | 1.3027 (17) |
N4A—C6A | 1.3579 (16) | N4B—C6B | 1.3662 (17) |
C2A—C5A | 1.4300 (18) | C2B—C5B | 1.4404 (17) |
C4A—C6A | 1.4399 (18) | C4B—C6B | 1.4313 (17) |
C5A—C6A | 1.3907 (17) | C5B—C6B | 1.3954 (18) |
C7A—C20A | 1.3803 (19) | C7B—C8B | 1.376 (2) |
C7A—C8A | 1.3808 (19) | C7B—C20B | 1.386 (2) |
C8A—C9A | 1.3916 (19) | C8B—C9B | 1.4076 (18) |
C8A—H8AA | 0.9500 | C8B—H8BA | 0.9500 |
C9A—C14A | 1.393 (2) | C9B—C14B | 1.390 (2) |
C9A—C10A | 1.5319 (19) | C9B—C10B | 1.541 (2) |
C10A—C13A | 1.521 (3) | C10B—C12B | 1.525 (2) |
C10A—C11A | 1.525 (3) | C10B—C13B | 1.534 (2) |
C10A—C12A | 1.526 (2) | C10B—C11B | 1.539 (3) |
C11A—H11A | 0.9800 | C11B—H11D | 0.9800 |
C11A—H11B | 0.9800 | C11B—H11E | 0.9800 |
C11A—H11C | 0.9800 | C11B—H11F | 0.9800 |
C12A—H12A | 0.9800 | C12B—H12D | 0.9800 |
C12A—H12B | 0.9800 | C12B—H12E | 0.9800 |
C12A—H12C | 0.9800 | C12B—H12F | 0.9800 |
C13A—H13A | 0.9800 | C13B—H13D | 0.9800 |
C13A—H13B | 0.9800 | C13B—H13E | 0.9800 |
C13A—H13C | 0.9800 | C13B—H13F | 0.9800 |
C14A—C15A | 1.3951 (19) | C14B—C15B | 1.403 (2) |
C14A—H14A | 0.9500 | C14B—H14B | 0.9500 |
C15A—C20A | 1.3982 (18) | C15B—C20B | 1.3838 (18) |
C15A—C16A | 1.5293 (18) | C15B—C16B | 1.5325 (19) |
C16A—C17A | 1.525 (2) | C16B—C19B | 1.532 (2) |
C16A—C19A | 1.535 (2) | C16B—C18B | 1.532 (2) |
C16A—C18A | 1.537 (2) | C16B—C17B | 1.537 (2) |
C17A—H17A | 0.9800 | C17B—H17D | 0.9800 |
C17A—H17B | 0.9800 | C17B—H17E | 0.9800 |
C17A—H17C | 0.9800 | C17B—H17F | 0.9800 |
C18A—H18A | 0.9800 | C18B—H18D | 0.9800 |
C18A—H18B | 0.9800 | C18B—H18E | 0.9800 |
C18A—H18C | 0.9800 | C18B—H18F | 0.9800 |
C19A—H19A | 0.9800 | C19B—H19D | 0.9800 |
C19A—H19B | 0.9800 | C19B—H19E | 0.9800 |
C19A—H19C | 0.9800 | C19B—H19F | 0.9800 |
C20A—H20A | 0.9500 | C20B—H20B | 0.9500 |
C21A—C34A | 1.378 (2) | C21B—C22B | 1.371 (2) |
C21A—C22A | 1.384 (2) | C21B—C34B | 1.382 (2) |
C22A—C23A | 1.396 (2) | C22B—C23B | 1.402 (2) |
C22A—H22A | 0.9500 | C22B—H22B | 0.9500 |
C23A—C28A | 1.401 (2) | C23B—C28B | 1.391 (2) |
C23A—C24A | 1.539 (2) | C23B—C24B | 1.535 (2) |
C24A—C27A | 1.520 (3) | C23B—C24D | 1.535 (2) |
C24A—C26A | 1.530 (3) | C24B—C25B | 1.497 (3) |
C24A—C25A | 1.534 (3) | C24B—C26B | 1.541 (3) |
C25A—H25A | 0.9800 | C24B—C27B | 1.555 (3) |
C25A—H25B | 0.9800 | C25B—H25D | 0.9800 |
C25A—H25C | 0.9800 | C25B—H25E | 0.9800 |
C26A—H26A | 0.9800 | C25B—H25F | 0.9800 |
C26A—H26B | 0.9800 | C26B—H26D | 0.9800 |
C26A—H26C | 0.9800 | C26B—H26E | 0.9800 |
C27A—H27A | 0.9800 | C26B—H26F | 0.9800 |
C27A—H27B | 0.9800 | C27B—H27D | 0.9800 |
C27A—H27C | 0.9800 | C27B—H27E | 0.9800 |
C28A—C29A | 1.394 (2) | C27B—H27F | 0.9800 |
C28A—H28A | 0.9500 | C24D—C26D | 1.31 (2) |
C29A—C34A | 1.4004 (19) | C24D—C27D | 1.532 (12) |
C29A—C30A | 1.536 (2) | C24D—C25D | 1.711 (11) |
C30A—C31A | 1.531 (2) | C25D—H25G | 0.9800 |
C30A—C32A | 1.537 (2) | C25D—H25H | 0.9800 |
C30A—C33A | 1.538 (2) | C25D—H25I | 0.9800 |
C31A—H31A | 0.9800 | C26D—H26G | 0.9800 |
C31A—H31B | 0.9800 | C26D—H26H | 0.9800 |
C31A—H31C | 0.9800 | C26D—H26I | 0.9800 |
C32A—H32A | 0.9800 | C27D—H27G | 0.9800 |
C32A—H32B | 0.9800 | C27D—H27H | 0.9800 |
C32A—H32C | 0.9800 | C27D—H27I | 0.9800 |
C33A—H33A | 0.9800 | C28B—C29B | 1.398 (2) |
C33A—H33B | 0.9800 | C28B—H28B | 0.9500 |
C33A—H33C | 0.9800 | C29B—C34B | 1.3902 (19) |
C34A—H34A | 0.9500 | C29B—C30B | 1.5351 (19) |
C35A—C48A | 1.3812 (19) | C30B—C31B | 1.523 (2) |
C35A—C36A | 1.3849 (19) | C30B—C33B | 1.534 (2) |
C36A—C37A | 1.392 (2) | C30B—C32B | 1.538 (2) |
C36A—H36A | 0.9500 | C31B—H31D | 0.9800 |
C37A—C42A | 1.398 (2) | C31B—H31E | 0.9800 |
C37A—C38A | 1.535 (2) | C31B—H31F | 0.9800 |
C37A—C38C | 1.535 (2) | C32B—H32D | 0.9800 |
C38A—C41A | 1.432 (3) | C32B—H32E | 0.9800 |
C38A—C39A | 1.577 (4) | C32B—H32F | 0.9800 |
C38A—C40A | 1.637 (4) | C33B—H33D | 0.9800 |
C39A—H39A | 0.9800 | C33B—H33E | 0.9800 |
C39A—H39B | 0.9800 | C33B—H33F | 0.9800 |
C39A—H39C | 0.9800 | C34B—H34B | 0.9500 |
C40A—H40A | 0.9800 | C35B—C36B | 1.374 (2) |
C40A—H40B | 0.9800 | C35B—C48B | 1.383 (2) |
C40A—H40C | 0.9800 | C36B—C37B | 1.394 (2) |
C41A—H41A | 0.9800 | C36B—H36B | 0.9500 |
C41A—H41B | 0.9800 | C37B—C42B | 1.392 (2) |
C41A—H41C | 0.9800 | C37B—C38B | 1.533 (2) |
C38C—C40C | 1.347 (4) | C38B—C41B | 1.531 (3) |
C38C—C41C | 1.591 (5) | C38B—C40B | 1.534 (2) |
C38C—C39C | 1.662 (5) | C38B—C39B | 1.534 (2) |
C39C—H39D | 0.9800 | C39B—H39G | 0.9800 |
C39C—H39E | 0.9800 | C39B—H39H | 0.9800 |
C39C—H39F | 0.9800 | C39B—H39I | 0.9800 |
C40C—H40D | 0.9800 | C40B—H40G | 0.9800 |
C40C—H40E | 0.9800 | C40B—H40H | 0.9800 |
C40C—H40F | 0.9800 | C40B—H40I | 0.9800 |
C41C—H41D | 0.9800 | C41B—H41G | 0.9800 |
C41C—H41E | 0.9800 | C41B—H41H | 0.9800 |
C41C—H41F | 0.9800 | C41B—H41I | 0.9800 |
C42A—C43A | 1.394 (2) | C42B—C43B | 1.394 (2) |
C42A—H42A | 0.9500 | C42B—H42B | 0.9500 |
C43A—C48A | 1.393 (2) | C43B—C48B | 1.399 (2) |
C43A—C44A | 1.535 (2) | C43B—C44B | 1.538 (2) |
C43A—C44C | 1.535 (2) | C43B—C44D | 1.538 (2) |
C44A—C45A | 1.471 (4) | C44B—C46B | 1.502 (3) |
C44A—C46A | 1.582 (4) | C44B—C47B | 1.532 (3) |
C44A—C47A | 1.605 (4) | C44B—C45B | 1.541 (3) |
C45A—H45A | 0.9800 | C45B—H45G | 0.9800 |
C45A—H45B | 0.9800 | C45B—H45H | 0.9800 |
C45A—H45C | 0.9800 | C45B—H45I | 0.9800 |
C46A—H46A | 0.9800 | C46B—H46G | 0.9800 |
C46A—H46B | 0.9800 | C46B—H46H | 0.9800 |
C46A—H46C | 0.9800 | C46B—H46I | 0.9800 |
C47A—H47A | 0.9800 | C47B—H47G | 0.9800 |
C47A—H47B | 0.9800 | C47B—H47H | 0.9800 |
C47A—H47C | 0.9800 | C47B—H47I | 0.9800 |
C44C—C47C | 1.432 (4) | C44D—C47D | 1.446 (14) |
C44C—C45C | 1.551 (4) | C44D—C46D | 1.630 (16) |
C44C—C46C | 1.568 (4) | C44D—C45D | 1.652 (14) |
C45C—H45D | 0.9800 | C45D—H45J | 0.9800 |
C45C—H45E | 0.9800 | C45D—H45K | 0.9800 |
C45C—H45F | 0.9800 | C45D—H45L | 0.9800 |
C46C—H46D | 0.9800 | C46D—H46J | 0.9800 |
C46C—H46E | 0.9800 | C46D—H46K | 0.9800 |
C46C—H46F | 0.9800 | C46D—H46L | 0.9800 |
C47C—H47D | 0.9800 | C47D—H47J | 0.9800 |
C47C—H47E | 0.9800 | C47D—H47K | 0.9800 |
C47C—H47F | 0.9800 | C47D—H47L | 0.9800 |
C48A—H48A | 0.9500 | C48B—H48B | 0.9500 |
C49A—C50A | 1.373 (2) | C49B—C62B | 1.371 (2) |
C49A—C62A | 1.377 (2) | C49B—C50B | 1.382 (2) |
C50A—C51A | 1.3998 (19) | C50B—C51B | 1.3944 (19) |
C50A—H50A | 0.9500 | C50B—H50B | 0.9500 |
C51A—C56A | 1.392 (2) | C51B—C56B | 1.394 (2) |
C51A—C52A | 1.533 (2) | C51B—C52B | 1.532 (2) |
C52A—C54A | 1.527 (2) | C52B—C55B | 1.527 (3) |
C52A—C53A | 1.527 (2) | C52B—C54B | 1.534 (2) |
C52A—C55A | 1.532 (2) | C52B—C53B | 1.536 (3) |
C53A—H53A | 0.9800 | C53B—H53D | 0.9800 |
C53A—H53B | 0.9800 | C53B—H53E | 0.9800 |
C53A—H53C | 0.9800 | C53B—H53F | 0.9800 |
C54A—H54A | 0.9800 | C54B—H54D | 0.9800 |
C54A—H54B | 0.9800 | C54B—H54E | 0.9800 |
C54A—H54C | 0.9800 | C54B—H54F | 0.9800 |
C55A—H55A | 0.9800 | C55B—H55D | 0.9800 |
C55A—H55B | 0.9800 | C55B—H55E | 0.9800 |
C55A—H55C | 0.9800 | C55B—H55F | 0.9800 |
C56A—C57A | 1.398 (2) | C56B—C57B | 1.393 (2) |
C56A—H56A | 0.9500 | C56B—H56B | 0.9500 |
C57A—C62A | 1.392 (2) | C57B—C62B | 1.400 (2) |
C57A—C58A | 1.530 (2) | C57B—C58B | 1.537 (2) |
C57A—C58C | 1.530 (2) | C57B—C58D | 1.537 (2) |
C58A—C60A | 1.296 (6) | C58B—C60B | 1.512 (4) |
C58A—C61A | 1.526 (3) | C58B—C59B | 1.525 (3) |
C58A—C59A | 1.800 (7) | C58B—C61B | 1.535 (3) |
C59A—H59A | 0.9800 | C59B—H59G | 0.9800 |
C59A—H59B | 0.9800 | C59B—H59H | 0.9800 |
C59A—H59C | 0.9800 | C59B—H59I | 0.9800 |
C60A—H60A | 0.9800 | C60B—H60G | 0.9800 |
C60A—H60B | 0.9800 | C60B—H60H | 0.9800 |
C60A—H60C | 0.9800 | C60B—H60I | 0.9800 |
C61A—H61A | 0.9800 | C61B—H61G | 0.9800 |
C61A—H61B | 0.9800 | C61B—H61H | 0.9800 |
C61A—H61C | 0.9800 | C61B—H61I | 0.9800 |
C58C—C59C | 1.394 (5) | C58D—C60D | 1.49 (2) |
C58C—C61C | 1.526 (3) | C58D—C61D | 1.564 (17) |
C58C—C60C | 1.777 (8) | C58D—C59D | 1.581 (14) |
C59C—H59D | 0.9800 | C59D—H59J | 0.9800 |
C59C—H59E | 0.9800 | C59D—H59K | 0.9800 |
C59C—H59F | 0.9800 | C59D—H59L | 0.9800 |
C60C—H60D | 0.9800 | C61D—H61J | 0.9800 |
C60C—H60E | 0.9800 | C61D—H61K | 0.9800 |
C60C—H60F | 0.9800 | C61D—H61L | 0.9800 |
C61C—H61D | 0.9800 | C60D—H60J | 0.9800 |
C61C—H61E | 0.9800 | C60D—H60K | 0.9800 |
C61C—H61F | 0.9800 | C60D—H60L | 0.9800 |
C62A—H62A | 0.9500 | C62B—H62B | 0.9500 |
C1A—O1A—C7A | 120.31 (10) | C1B—O1B—C7B | 118.50 (11) |
C2A—O2A—C21A | 120.95 (10) | C2B—O2B—C21B | 118.41 (11) |
C3A—O3A—C35A | 123.29 (10) | C3B—O3B—C35B | 118.98 (10) |
C4A—O4A—C49A | 119.85 (10) | C4B—O4B—C49B | 119.83 (11) |
C4A—N1A—C1A | 115.54 (11) | C4B—N1B—C1B | 116.10 (11) |
C1A—N2A—C5A | 113.77 (11) | C1B—N2B—C5B | 113.53 (12) |
C2A—N3A—C3A | 116.29 (11) | C2B—N3B—C3B | 116.54 (11) |
C3A—N4A—C6A | 113.73 (11) | C3B—N4B—C6B | 113.21 (12) |
N2A—C1A—O1A | 120.74 (11) | N2B—C1B—N1B | 128.86 (13) |
N2A—C1A—N1A | 129.40 (12) | N2B—C1B—O1B | 114.88 (12) |
O1A—C1A—N1A | 109.85 (11) | N1B—C1B—O1B | 116.25 (11) |
N3A—C2A—O2A | 121.62 (12) | N3B—C2B—O2B | 120.91 (12) |
N3A—C2A—C5A | 122.72 (12) | N3B—C2B—C5B | 122.32 (12) |
O2A—C2A—C5A | 115.61 (11) | O2B—C2B—C5B | 116.72 (12) |
N4A—C3A—O3A | 112.88 (11) | N4B—C3B—O3B | 119.87 (12) |
N4A—C3A—N3A | 128.46 (12) | N4B—C3B—N3B | 128.97 (12) |
O3A—C3A—N3A | 118.66 (11) | O3B—C3B—N3B | 111.15 (11) |
N1A—C4A—O4A | 122.25 (12) | N1B—C4B—O4B | 122.07 (12) |
N1A—C4A—C6A | 122.81 (12) | N1B—C4B—C6B | 122.56 (12) |
O4A—C4A—C6A | 114.93 (11) | O4B—C4B—C6B | 115.32 (12) |
N2A—C5A—C6A | 124.06 (12) | N2B—C5B—C6B | 124.00 (12) |
N2A—C5A—C2A | 122.08 (11) | N2B—C5B—C2B | 122.38 (12) |
C6A—C5A—C2A | 113.81 (11) | C6B—C5B—C2B | 113.52 (12) |
N4A—C6A—C5A | 124.96 (12) | N4B—C6B—C5B | 124.97 (12) |
N4A—C6A—C4A | 120.74 (11) | N4B—C6B—C4B | 120.74 (12) |
C5A—C6A—C4A | 114.27 (11) | C5B—C6B—C4B | 114.14 (12) |
C20A—C7A—C8A | 122.50 (12) | C8B—C7B—C20B | 122.77 (12) |
C20A—C7A—O1A | 121.87 (12) | C8B—C7B—O1B | 118.06 (12) |
C8A—C7A—O1A | 115.31 (12) | C20B—C7B—O1B | 118.96 (12) |
C7A—C8A—C9A | 119.44 (13) | C7B—C8B—C9B | 119.15 (13) |
C7A—C8A—H8AA | 120.3 | C7B—C8B—H8BA | 120.4 |
C9A—C8A—H8AA | 120.3 | C9B—C8B—H8BA | 120.4 |
C8A—C9A—C14A | 118.18 (13) | C14B—C9B—C8B | 117.84 (13) |
C8A—C9A—C10A | 119.82 (13) | C14B—C9B—C10B | 122.30 (12) |
C14A—C9A—C10A | 121.94 (12) | C8B—C9B—C10B | 119.84 (13) |
C13A—C10A—C11A | 109.26 (18) | C12B—C10B—C13B | 108.13 (15) |
C13A—C10A—C12A | 109.51 (15) | C12B—C10B—C11B | 108.31 (16) |
C11A—C10A—C12A | 107.54 (17) | C13B—C10B—C11B | 107.37 (16) |
C13A—C10A—C9A | 107.97 (13) | C12B—C10B—C9B | 113.05 (14) |
C11A—C10A—C9A | 110.76 (14) | C13B—C10B—C9B | 111.03 (13) |
C12A—C10A—C9A | 111.77 (13) | C11B—C10B—C9B | 108.76 (14) |
C10A—C11A—H11A | 109.5 | C10B—C11B—H11D | 109.5 |
C10A—C11A—H11B | 109.5 | C10B—C11B—H11E | 109.5 |
H11A—C11A—H11B | 109.5 | H11D—C11B—H11E | 109.5 |
C10A—C11A—H11C | 109.5 | C10B—C11B—H11F | 109.5 |
H11A—C11A—H11C | 109.5 | H11D—C11B—H11F | 109.5 |
H11B—C11A—H11C | 109.5 | H11E—C11B—H11F | 109.5 |
C10A—C12A—H12A | 109.5 | C10B—C12B—H12D | 109.5 |
C10A—C12A—H12B | 109.5 | C10B—C12B—H12E | 109.5 |
H12A—C12A—H12B | 109.5 | H12D—C12B—H12E | 109.5 |
C10A—C12A—H12C | 109.5 | C10B—C12B—H12F | 109.5 |
H12A—C12A—H12C | 109.5 | H12D—C12B—H12F | 109.5 |
H12B—C12A—H12C | 109.5 | H12E—C12B—H12F | 109.5 |
C10A—C13A—H13A | 109.5 | C10B—C13B—H13D | 109.5 |
C10A—C13A—H13B | 109.5 | C10B—C13B—H13E | 109.5 |
H13A—C13A—H13B | 109.5 | H13D—C13B—H13E | 109.5 |
C10A—C13A—H13C | 109.5 | C10B—C13B—H13F | 109.5 |
H13A—C13A—H13C | 109.5 | H13D—C13B—H13F | 109.5 |
H13B—C13A—H13C | 109.5 | H13E—C13B—H13F | 109.5 |
C9A—C14A—C15A | 122.55 (12) | C9B—C14B—C15B | 122.66 (12) |
C9A—C14A—H14A | 118.7 | C9B—C14B—H14B | 118.7 |
C15A—C14A—H14A | 118.7 | C15B—C14B—H14B | 118.7 |
C14A—C15A—C20A | 118.24 (12) | C20B—C15B—C14B | 118.42 (13) |
C14A—C15A—C16A | 121.87 (12) | C20B—C15B—C16B | 121.27 (13) |
C20A—C15A—C16A | 119.82 (12) | C14B—C15B—C16B | 120.27 (12) |
C17A—C16A—C15A | 108.30 (12) | C19B—C16B—C18B | 108.25 (14) |
C17A—C16A—C19A | 110.29 (13) | C19B—C16B—C15B | 112.07 (11) |
C15A—C16A—C19A | 110.49 (12) | C18B—C16B—C15B | 110.16 (13) |
C17A—C16A—C18A | 108.37 (13) | C19B—C16B—C17B | 108.58 (13) |
C15A—C16A—C18A | 112.08 (12) | C18B—C16B—C17B | 109.33 (14) |
C19A—C16A—C18A | 107.30 (13) | C15B—C16B—C17B | 108.41 (13) |
C16A—C17A—H17A | 109.5 | C16B—C17B—H17D | 109.5 |
C16A—C17A—H17B | 109.5 | C16B—C17B—H17E | 109.5 |
H17A—C17A—H17B | 109.5 | H17D—C17B—H17E | 109.5 |
C16A—C17A—H17C | 109.5 | C16B—C17B—H17F | 109.5 |
H17A—C17A—H17C | 109.5 | H17D—C17B—H17F | 109.5 |
H17B—C17A—H17C | 109.5 | H17E—C17B—H17F | 109.5 |
C16A—C18A—H18A | 109.5 | C16B—C18B—H18D | 109.5 |
C16A—C18A—H18B | 109.5 | C16B—C18B—H18E | 109.5 |
H18A—C18A—H18B | 109.5 | H18D—C18B—H18E | 109.5 |
C16A—C18A—H18C | 109.5 | C16B—C18B—H18F | 109.5 |
H18A—C18A—H18C | 109.5 | H18D—C18B—H18F | 109.5 |
H18B—C18A—H18C | 109.5 | H18E—C18B—H18F | 109.5 |
C16A—C19A—H19A | 109.5 | C16B—C19B—H19D | 109.5 |
C16A—C19A—H19B | 109.5 | C16B—C19B—H19E | 109.5 |
H19A—C19A—H19B | 109.5 | H19D—C19B—H19E | 109.5 |
C16A—C19A—H19C | 109.5 | C16B—C19B—H19F | 109.5 |
H19A—C19A—H19C | 109.5 | H19D—C19B—H19F | 109.5 |
H19B—C19A—H19C | 109.5 | H19E—C19B—H19F | 109.5 |
C7A—C20A—C15A | 119.04 (13) | C15B—C20B—C7B | 119.14 (13) |
C7A—C20A—H20A | 120.5 | C15B—C20B—H20B | 120.4 |
C15A—C20A—H20A | 120.5 | C7B—C20B—H20B | 120.4 |
C34A—C21A—C22A | 123.18 (13) | C22B—C21B—C34B | 123.08 (13) |
C34A—C21A—O2A | 121.38 (12) | C22B—C21B—O2B | 116.61 (12) |
C22A—C21A—O2A | 115.17 (12) | C34B—C21B—O2B | 120.09 (13) |
C21A—C22A—C23A | 119.02 (14) | C21B—C22B—C23B | 119.50 (13) |
C21A—C22A—H22A | 120.5 | C21B—C22B—H22B | 120.3 |
C23A—C22A—H22A | 120.5 | C23B—C22B—H22B | 120.3 |
C22A—C23A—C28A | 118.01 (13) | C28B—C23B—C22B | 117.57 (14) |
C22A—C23A—C24A | 121.50 (14) | C28B—C23B—C24B | 122.04 (13) |
C28A—C23A—C24A | 120.49 (13) | C22B—C23B—C24B | 120.40 (14) |
C27A—C24A—C26A | 108.70 (18) | C28B—C23B—C24D | 122.04 (13) |
C27A—C24A—C25A | 109.59 (17) | C22B—C23B—C24D | 120.40 (14) |
C26A—C24A—C25A | 107.05 (18) | C25B—C24B—C23B | 110.66 (17) |
C27A—C24A—C23A | 109.76 (15) | C25B—C24B—C26B | 111.5 (2) |
C26A—C24A—C23A | 112.41 (14) | C23B—C24B—C26B | 109.41 (14) |
C25A—C24A—C23A | 109.26 (14) | C25B—C24B—C27B | 108.04 (19) |
C24A—C25A—H25A | 109.5 | C23B—C24B—C27B | 112.46 (14) |
C24A—C25A—H25B | 109.5 | C26B—C24B—C27B | 104.64 (18) |
H25A—C25A—H25B | 109.5 | C24B—C25B—H25D | 109.5 |
C24A—C25A—H25C | 109.5 | C24B—C25B—H25E | 109.5 |
H25A—C25A—H25C | 109.5 | H25D—C25B—H25E | 109.5 |
H25B—C25A—H25C | 109.5 | C24B—C25B—H25F | 109.5 |
C24A—C26A—H26A | 109.5 | H25D—C25B—H25F | 109.5 |
C24A—C26A—H26B | 109.5 | H25E—C25B—H25F | 109.5 |
H26A—C26A—H26B | 109.5 | C24B—C26B—H26D | 109.5 |
C24A—C26A—H26C | 109.5 | C24B—C26B—H26E | 109.5 |
H26A—C26A—H26C | 109.5 | H26D—C26B—H26E | 109.5 |
H26B—C26A—H26C | 109.5 | C24B—C26B—H26F | 109.5 |
C24A—C27A—H27A | 109.5 | H26D—C26B—H26F | 109.5 |
C24A—C27A—H27B | 109.5 | H26E—C26B—H26F | 109.5 |
H27A—C27A—H27B | 109.5 | C24B—C27B—H27D | 109.5 |
C24A—C27A—H27C | 109.5 | C24B—C27B—H27E | 109.5 |
H27A—C27A—H27C | 109.5 | H27D—C27B—H27E | 109.5 |
H27B—C27A—H27C | 109.5 | C24B—C27B—H27F | 109.5 |
C29A—C28A—C23A | 122.67 (13) | H27D—C27B—H27F | 109.5 |
C29A—C28A—H28A | 118.7 | H27E—C27B—H27F | 109.5 |
C23A—C28A—H28A | 118.7 | C26D—C24D—C27D | 119.4 (11) |
C28A—C29A—C34A | 118.37 (14) | C26D—C24D—C23B | 108.6 (9) |
C28A—C29A—C30A | 123.32 (13) | C27D—C24D—C23B | 107.7 (5) |
C34A—C29A—C30A | 118.27 (14) | C26D—C24D—C25D | 115.7 (11) |
C31A—C30A—C29A | 112.41 (15) | C27D—C24D—C25D | 98.8 (6) |
C31A—C30A—C32A | 108.39 (14) | C23B—C24D—C25D | 105.4 (4) |
C29A—C30A—C32A | 108.28 (13) | C24D—C25D—H25G | 109.5 |
C31A—C30A—C33A | 108.32 (14) | C24D—C25D—H25H | 109.5 |
C29A—C30A—C33A | 110.42 (12) | H25G—C25D—H25H | 109.5 |
C32A—C30A—C33A | 108.95 (16) | C24D—C25D—H25I | 109.5 |
C30A—C31A—H31A | 109.5 | H25G—C25D—H25I | 109.5 |
C30A—C31A—H31B | 109.5 | H25H—C25D—H25I | 109.5 |
H31A—C31A—H31B | 109.5 | C24D—C26D—H26G | 109.5 |
C30A—C31A—H31C | 109.5 | C24D—C26D—H26H | 109.5 |
H31A—C31A—H31C | 109.5 | H26G—C26D—H26H | 109.5 |
H31B—C31A—H31C | 109.5 | C24D—C26D—H26I | 109.5 |
C30A—C32A—H32A | 109.5 | H26G—C26D—H26I | 109.5 |
C30A—C32A—H32B | 109.5 | H26H—C26D—H26I | 109.5 |
H32A—C32A—H32B | 109.5 | C24D—C27D—H27G | 109.5 |
C30A—C32A—H32C | 109.5 | C24D—C27D—H27H | 109.5 |
H32A—C32A—H32C | 109.5 | H27G—C27D—H27H | 109.5 |
H32B—C32A—H32C | 109.5 | C24D—C27D—H27I | 109.5 |
C30A—C33A—H33A | 109.5 | H27G—C27D—H27I | 109.5 |
C30A—C33A—H33B | 109.5 | H27H—C27D—H27I | 109.5 |
H33A—C33A—H33B | 109.5 | C23B—C28B—C29B | 122.68 (13) |
C30A—C33A—H33C | 109.5 | C23B—C28B—H28B | 118.7 |
H33A—C33A—H33C | 109.5 | C29B—C28B—H28B | 118.7 |
H33B—C33A—H33C | 109.5 | C34B—C29B—C28B | 118.66 (13) |
C21A—C34A—C29A | 118.72 (13) | C34B—C29B—C30B | 121.12 (14) |
C21A—C34A—H34A | 120.6 | C28B—C29B—C30B | 120.13 (13) |
C29A—C34A—H34A | 120.6 | C31B—C30B—C33B | 108.54 (14) |
C48A—C35A—C36A | 122.39 (13) | C31B—C30B—C29B | 111.62 (13) |
C48A—C35A—O3A | 114.45 (12) | C33B—C30B—C29B | 110.96 (13) |
C36A—C35A—O3A | 122.80 (12) | C31B—C30B—C32B | 108.89 (16) |
C35A—C36A—C37A | 119.04 (14) | C33B—C30B—C32B | 109.70 (14) |
C35A—C36A—H36A | 120.5 | C29B—C30B—C32B | 107.08 (13) |
C37A—C36A—H36A | 120.5 | C30B—C31B—H31D | 109.5 |
C36A—C37A—C42A | 118.43 (14) | C30B—C31B—H31E | 109.5 |
C36A—C37A—C38A | 120.77 (15) | H31D—C31B—H31E | 109.5 |
C42A—C37A—C38A | 120.80 (14) | C30B—C31B—H31F | 109.5 |
C36A—C37A—C38C | 120.77 (15) | H31D—C31B—H31F | 109.5 |
C42A—C37A—C38C | 120.80 (14) | H31E—C31B—H31F | 109.5 |
C41A—C38A—C37A | 113.13 (19) | C30B—C32B—H32D | 109.5 |
C41A—C38A—C39A | 111.8 (2) | C30B—C32B—H32E | 109.5 |
C37A—C38A—C39A | 112.68 (17) | H32D—C32B—H32E | 109.5 |
C41A—C38A—C40A | 109.7 (2) | C30B—C32B—H32F | 109.5 |
C37A—C38A—C40A | 107.07 (17) | H32D—C32B—H32F | 109.5 |
C39A—C38A—C40A | 101.7 (2) | H32E—C32B—H32F | 109.5 |
C38A—C39A—H39A | 109.5 | C30B—C33B—H33D | 109.5 |
C38A—C39A—H39B | 109.5 | C30B—C33B—H33E | 109.5 |
H39A—C39A—H39B | 109.5 | H33D—C33B—H33E | 109.5 |
C38A—C39A—H39C | 109.5 | C30B—C33B—H33F | 109.5 |
H39A—C39A—H39C | 109.5 | H33D—C33B—H33F | 109.5 |
H39B—C39A—H39C | 109.5 | H33E—C33B—H33F | 109.5 |
C38A—C40A—H40A | 109.5 | C21B—C34B—C29B | 118.50 (14) |
C38A—C40A—H40B | 109.5 | C21B—C34B—H34B | 120.7 |
H40A—C40A—H40B | 109.5 | C29B—C34B—H34B | 120.7 |
C38A—C40A—H40C | 109.5 | C36B—C35B—C48B | 122.63 (13) |
H40A—C40A—H40C | 109.5 | C36B—C35B—O3B | 116.67 (13) |
H40B—C40A—H40C | 109.5 | C48B—C35B—O3B | 120.40 (13) |
C38A—C41A—H41A | 109.5 | C35B—C36B—C37B | 119.28 (14) |
C38A—C41A—H41B | 109.5 | C35B—C36B—H36B | 120.4 |
H41A—C41A—H41B | 109.5 | C37B—C36B—H36B | 120.4 |
C38A—C41A—H41C | 109.5 | C42B—C37B—C36B | 118.43 (14) |
H41A—C41A—H41C | 109.5 | C42B—C37B—C38B | 123.37 (14) |
H41B—C41A—H41C | 109.5 | C36B—C37B—C38B | 118.20 (14) |
C40C—C38C—C37A | 112.5 (2) | C41B—C38B—C37B | 109.20 (14) |
C40C—C38C—C41C | 115.4 (3) | C41B—C38B—C40B | 109.17 (17) |
C37A—C38C—C41C | 111.0 (2) | C37B—C38B—C40B | 109.25 (15) |
C40C—C38C—C39C | 112.1 (3) | C41B—C38B—C39B | 109.85 (17) |
C37A—C38C—C39C | 104.71 (18) | C37B—C38B—C39B | 111.89 (15) |
C41C—C38C—C39C | 99.9 (3) | C40B—C38B—C39B | 107.43 (15) |
C38C—C39C—H39D | 109.5 | C38B—C39B—H39G | 109.5 |
C38C—C39C—H39E | 109.5 | C38B—C39B—H39H | 109.5 |
H39D—C39C—H39E | 109.5 | H39G—C39B—H39H | 109.5 |
C38C—C39C—H39F | 109.5 | C38B—C39B—H39I | 109.5 |
H39D—C39C—H39F | 109.5 | H39G—C39B—H39I | 109.5 |
H39E—C39C—H39F | 109.5 | H39H—C39B—H39I | 109.5 |
C38C—C40C—H40D | 109.5 | C38B—C40B—H40G | 109.5 |
C38C—C40C—H40E | 109.5 | C38B—C40B—H40H | 109.5 |
H40D—C40C—H40E | 109.5 | H40G—C40B—H40H | 109.5 |
C38C—C40C—H40F | 109.5 | C38B—C40B—H40I | 109.5 |
H40D—C40C—H40F | 109.5 | H40G—C40B—H40I | 109.5 |
H40E—C40C—H40F | 109.5 | H40H—C40B—H40I | 109.5 |
C38C—C41C—H41D | 109.5 | C38B—C41B—H41G | 109.5 |
C38C—C41C—H41E | 109.5 | C38B—C41B—H41H | 109.5 |
H41D—C41C—H41E | 109.5 | H41G—C41B—H41H | 109.5 |
C38C—C41C—H41F | 109.5 | C38B—C41B—H41I | 109.5 |
H41D—C41C—H41F | 109.5 | H41G—C41B—H41I | 109.5 |
H41E—C41C—H41F | 109.5 | H41H—C41B—H41I | 109.5 |
C43A—C42A—C37A | 122.50 (14) | C37B—C42B—C43B | 122.38 (14) |
C43A—C42A—H42A | 118.8 | C37B—C42B—H42B | 118.8 |
C37A—C42A—H42A | 118.8 | C43B—C42B—H42B | 118.8 |
C48A—C43A—C42A | 118.07 (14) | C42B—C43B—C48B | 118.28 (14) |
C48A—C43A—C44A | 120.41 (14) | C42B—C43B—C44B | 121.80 (14) |
C42A—C43A—C44A | 121.52 (14) | C48B—C43B—C44B | 119.91 (15) |
C48A—C43A—C44C | 120.41 (14) | C42B—C43B—C44D | 121.80 (14) |
C42A—C43A—C44C | 121.52 (14) | C48B—C43B—C44D | 119.91 (15) |
C45A—C44A—C43A | 110.6 (2) | C46B—C44B—C47B | 110.0 (2) |
C45A—C44A—C46A | 108.5 (3) | C46B—C44B—C43B | 109.38 (15) |
C43A—C44A—C46A | 113.82 (17) | C47B—C44B—C43B | 108.78 (15) |
C45A—C44A—C47A | 110.1 (3) | C46B—C44B—C45B | 109.6 (2) |
C43A—C44A—C47A | 110.60 (17) | C47B—C44B—C45B | 107.8 (2) |
C46A—C44A—C47A | 103.0 (2) | C43B—C44B—C45B | 111.23 (16) |
C44A—C45A—H45A | 109.5 | C44B—C45B—H45G | 109.5 |
C44A—C45A—H45B | 109.5 | C44B—C45B—H45H | 109.5 |
H45A—C45A—H45B | 109.5 | H45G—C45B—H45H | 109.5 |
C44A—C45A—H45C | 109.5 | C44B—C45B—H45I | 109.5 |
H45A—C45A—H45C | 109.5 | H45G—C45B—H45I | 109.5 |
H45B—C45A—H45C | 109.5 | H45H—C45B—H45I | 109.5 |
C44A—C46A—H46A | 109.5 | C44B—C46B—H46G | 109.5 |
C44A—C46A—H46B | 109.5 | C44B—C46B—H46H | 109.5 |
H46A—C46A—H46B | 109.5 | H46G—C46B—H46H | 109.5 |
C44A—C46A—H46C | 109.5 | C44B—C46B—H46I | 109.5 |
H46A—C46A—H46C | 109.5 | H46G—C46B—H46I | 109.5 |
H46B—C46A—H46C | 109.5 | H46H—C46B—H46I | 109.5 |
C44A—C47A—H47A | 109.5 | C44B—C47B—H47G | 109.5 |
C44A—C47A—H47B | 109.5 | C44B—C47B—H47H | 109.5 |
H47A—C47A—H47B | 109.5 | H47G—C47B—H47H | 109.5 |
C44A—C47A—H47C | 109.5 | C44B—C47B—H47I | 109.5 |
H47A—C47A—H47C | 109.5 | H47G—C47B—H47I | 109.5 |
H47B—C47A—H47C | 109.5 | H47H—C47B—H47I | 109.5 |
C47C—C44C—C43A | 108.55 (18) | C47D—C44D—C43B | 116.4 (6) |
C47C—C44C—C45C | 113.0 (3) | C47D—C44D—C46D | 105.5 (11) |
C43A—C44C—C45C | 109.4 (2) | C43B—C44D—C46D | 116.4 (6) |
C47C—C44C—C46C | 112.1 (3) | C47D—C44D—C45D | 106.3 (10) |
C43A—C44C—C46C | 106.56 (17) | C43B—C44D—C45D | 110.8 (5) |
C45C—C44C—C46C | 107.0 (2) | C46D—C44D—C45D | 99.7 (10) |
C44C—C45C—H45D | 109.5 | C44D—C45D—H45J | 109.5 |
C44C—C45C—H45E | 109.5 | C44D—C45D—H45K | 109.5 |
H45D—C45C—H45E | 109.5 | H45J—C45D—H45K | 109.5 |
C44C—C45C—H45F | 109.5 | C44D—C45D—H45L | 109.5 |
H45D—C45C—H45F | 109.5 | H45J—C45D—H45L | 109.5 |
H45E—C45C—H45F | 109.5 | H45K—C45D—H45L | 109.5 |
C44C—C46C—H46D | 109.5 | C44D—C46D—H46J | 109.5 |
C44C—C46C—H46E | 109.5 | C44D—C46D—H46K | 109.5 |
H46D—C46C—H46E | 109.5 | H46J—C46D—H46K | 109.5 |
C44C—C46C—H46F | 109.5 | C44D—C46D—H46L | 109.5 |
H46D—C46C—H46F | 109.5 | H46J—C46D—H46L | 109.5 |
H46E—C46C—H46F | 109.5 | H46K—C46D—H46L | 109.5 |
C44C—C47C—H47D | 109.5 | C44D—C47D—H47J | 109.5 |
C44C—C47C—H47E | 109.5 | C44D—C47D—H47K | 109.5 |
H47D—C47C—H47E | 109.5 | H47J—C47D—H47K | 109.5 |
C44C—C47C—H47F | 109.5 | C44D—C47D—H47L | 109.5 |
H47D—C47C—H47F | 109.5 | H47J—C47D—H47L | 109.5 |
H47E—C47C—H47F | 109.5 | H47K—C47D—H47L | 109.5 |
C35A—C48A—C43A | 119.56 (13) | C35B—C48B—C43B | 118.96 (14) |
C35A—C48A—H48A | 120.2 | C35B—C48B—H48B | 120.5 |
C43A—C48A—H48A | 120.2 | C43B—C48B—H48B | 120.5 |
C50A—C49A—C62A | 123.65 (13) | C62B—C49B—C50B | 123.30 (13) |
C50A—C49A—O4A | 117.73 (13) | C62B—C49B—O4B | 115.97 (13) |
C62A—C49A—O4A | 118.12 (13) | C50B—C49B—O4B | 120.45 (13) |
C49A—C50A—C51A | 118.82 (13) | C49B—C50B—C51B | 118.33 (14) |
C49A—C50A—H50A | 120.6 | C49B—C50B—H50B | 120.8 |
C51A—C50A—H50A | 120.6 | C51B—C50B—H50B | 120.8 |
C56A—C51A—C50A | 117.69 (13) | C56B—C51B—C50B | 118.48 (15) |
C56A—C51A—C52A | 121.57 (13) | C56B—C51B—C52B | 119.85 (13) |
C50A—C51A—C52A | 120.58 (13) | C50B—C51B—C52B | 121.65 (15) |
C54A—C52A—C53A | 108.21 (16) | C55B—C52B—C51B | 111.92 (13) |
C54A—C52A—C55A | 108.43 (15) | C55B—C52B—C54B | 108.22 (18) |
C53A—C52A—C55A | 109.05 (15) | C51B—C52B—C54B | 109.72 (14) |
C54A—C52A—C51A | 111.70 (13) | C55B—C52B—C53B | 108.33 (17) |
C53A—C52A—C51A | 111.42 (13) | C51B—C52B—C53B | 108.88 (16) |
C55A—C52A—C51A | 107.96 (14) | C54B—C52B—C53B | 109.75 (16) |
C52A—C53A—H53A | 109.5 | C52B—C53B—H53D | 109.5 |
C52A—C53A—H53B | 109.5 | C52B—C53B—H53E | 109.5 |
H53A—C53A—H53B | 109.5 | H53D—C53B—H53E | 109.5 |
C52A—C53A—H53C | 109.5 | C52B—C53B—H53F | 109.5 |
H53A—C53A—H53C | 109.5 | H53D—C53B—H53F | 109.5 |
H53B—C53A—H53C | 109.5 | H53E—C53B—H53F | 109.5 |
C52A—C54A—H54A | 109.5 | C52B—C54B—H54D | 109.5 |
C52A—C54A—H54B | 109.5 | C52B—C54B—H54E | 109.5 |
H54A—C54A—H54B | 109.5 | H54D—C54B—H54E | 109.5 |
C52A—C54A—H54C | 109.5 | C52B—C54B—H54F | 109.5 |
H54A—C54A—H54C | 109.5 | H54D—C54B—H54F | 109.5 |
H54B—C54A—H54C | 109.5 | H54E—C54B—H54F | 109.5 |
C52A—C55A—H55A | 109.5 | C52B—C55B—H55D | 109.5 |
C52A—C55A—H55B | 109.5 | C52B—C55B—H55E | 109.5 |
H55A—C55A—H55B | 109.5 | H55D—C55B—H55E | 109.5 |
C52A—C55A—H55C | 109.5 | C52B—C55B—H55F | 109.5 |
H55A—C55A—H55C | 109.5 | H55D—C55B—H55F | 109.5 |
H55B—C55A—H55C | 109.5 | H55E—C55B—H55F | 109.5 |
C51A—C56A—C57A | 123.15 (14) | C57B—C56B—C51B | 123.06 (13) |
C51A—C56A—H56A | 118.4 | C57B—C56B—H56B | 118.5 |
C57A—C56A—H56A | 118.4 | C51B—C56B—H56B | 118.5 |
C62A—C57A—C56A | 117.95 (15) | C56B—C57B—C62B | 117.36 (15) |
C62A—C57A—C58A | 121.68 (15) | C56B—C57B—C58B | 122.89 (14) |
C56A—C57A—C58A | 120.37 (15) | C62B—C57B—C58B | 119.73 (15) |
C62A—C57A—C58C | 121.68 (15) | C56B—C57B—C58D | 122.89 (14) |
C56A—C57A—C58C | 120.37 (15) | C62B—C57B—C58D | 119.73 (15) |
C60A—C58A—C61A | 113.2 (4) | C60B—C58B—C59B | 110.0 (3) |
C60A—C58A—C57A | 119.5 (3) | C60B—C58B—C61B | 108.8 (2) |
C61A—C58A—C57A | 112.71 (16) | C59B—C58B—C61B | 106.9 (2) |
C60A—C58A—C59A | 107.2 (4) | C60B—C58B—C57B | 109.18 (17) |
C61A—C58A—C59A | 98.4 (3) | C59B—C58B—C57B | 112.17 (19) |
C57A—C58A—C59A | 102.6 (3) | C61B—C58B—C57B | 109.72 (16) |
C58A—C59A—H59A | 109.5 | C58B—C59B—H59G | 109.5 |
C58A—C59A—H59B | 109.5 | C58B—C59B—H59H | 109.5 |
H59A—C59A—H59B | 109.5 | H59G—C59B—H59H | 109.5 |
C58A—C59A—H59C | 109.5 | C58B—C59B—H59I | 109.5 |
H59A—C59A—H59C | 109.5 | H59G—C59B—H59I | 109.5 |
H59B—C59A—H59C | 109.5 | H59H—C59B—H59I | 109.5 |
C58A—C60A—H60A | 109.5 | C58B—C60B—H60G | 109.5 |
C58A—C60A—H60B | 109.5 | C58B—C60B—H60H | 109.5 |
H60A—C60A—H60B | 109.5 | H60G—C60B—H60H | 109.5 |
C58A—C60A—H60C | 109.5 | C58B—C60B—H60I | 109.5 |
H60A—C60A—H60C | 109.5 | H60G—C60B—H60I | 109.5 |
H60B—C60A—H60C | 109.5 | H60H—C60B—H60I | 109.5 |
C58A—C61A—H61A | 109.5 | C58B—C61B—H61G | 109.5 |
C58A—C61A—H61B | 109.5 | C58B—C61B—H61H | 109.5 |
H61A—C61A—H61B | 109.5 | H61G—C61B—H61H | 109.5 |
C58A—C61A—H61C | 109.5 | C58B—C61B—H61I | 109.5 |
H61A—C61A—H61C | 109.5 | H61G—C61B—H61I | 109.5 |
H61B—C61A—H61C | 109.5 | H61H—C61B—H61I | 109.5 |
C59C—C58C—C61C | 116.1 (4) | C60D—C58D—C57B | 114.3 (8) |
C59C—C58C—C57A | 114.9 (3) | C60D—C58D—C61D | 108.8 (11) |
C61C—C58C—C57A | 112.71 (16) | C57B—C58D—C61D | 109.2 (7) |
C59C—C58C—C60C | 104.4 (4) | C60D—C58D—C59D | 110.9 (10) |
C61C—C58C—C60C | 105.1 (2) | C57B—C58D—C59D | 107.8 (6) |
C57A—C58C—C60C | 101.4 (3) | C61D—C58D—C59D | 105.5 (9) |
C58C—C59C—H59D | 109.5 | C58D—C59D—H59J | 109.5 |
C58C—C59C—H59E | 109.5 | C58D—C59D—H59K | 109.5 |
H59D—C59C—H59E | 109.5 | H59J—C59D—H59K | 109.5 |
C58C—C59C—H59F | 109.5 | C58D—C59D—H59L | 109.5 |
H59D—C59C—H59F | 109.5 | H59J—C59D—H59L | 109.5 |
H59E—C59C—H59F | 109.5 | H59K—C59D—H59L | 109.5 |
C58C—C60C—H60D | 109.5 | C58D—C61D—H61J | 109.5 |
C58C—C60C—H60E | 109.5 | C58D—C61D—H61K | 109.5 |
H60D—C60C—H60E | 109.5 | H61J—C61D—H61K | 109.5 |
C58C—C60C—H60F | 109.5 | C58D—C61D—H61L | 109.5 |
H60D—C60C—H60F | 109.5 | H61J—C61D—H61L | 109.5 |
H60E—C60C—H60F | 109.5 | H61K—C61D—H61L | 109.5 |
C58C—C61C—H61D | 109.5 | C58D—C60D—H60J | 109.5 |
C58C—C61C—H61E | 109.5 | C58D—C60D—H60K | 109.5 |
H61D—C61C—H61E | 109.5 | H60J—C60D—H60K | 109.5 |
C58C—C61C—H61F | 109.5 | C58D—C60D—H60L | 109.5 |
H61D—C61C—H61F | 109.5 | H60J—C60D—H60L | 109.5 |
H61E—C61C—H61F | 109.5 | H60K—C60D—H60L | 109.5 |
C49A—C62A—C57A | 118.73 (14) | C49B—C62B—C57B | 119.46 (15) |
C49A—C62A—H62A | 120.6 | C49B—C62B—H62B | 120.3 |
C57A—C62A—H62A | 120.6 | C57B—C62B—H62B | 120.3 |
C5A—N2A—C1A—O1A | −177.74 (12) | C5B—N2B—C1B—N1B | −6.5 (2) |
C5A—N2A—C1A—N1A | 3.1 (2) | C5B—N2B—C1B—O1B | 173.42 (11) |
C7A—O1A—C1A—N2A | −0.21 (19) | C4B—N1B—C1B—N2B | 6.0 (2) |
C7A—O1A—C1A—N1A | 179.13 (11) | C4B—N1B—C1B—O1B | −173.88 (12) |
C4A—N1A—C1A—N2A | −0.8 (2) | C7B—O1B—C1B—N2B | 156.53 (12) |
C4A—N1A—C1A—O1A | 179.98 (11) | C7B—O1B—C1B—N1B | −23.52 (18) |
C3A—N3A—C2A—O2A | −177.13 (12) | C3B—N3B—C2B—O2B | −176.22 (12) |
C3A—N3A—C2A—C5A | 0.12 (19) | C3B—N3B—C2B—C5B | 1.12 (19) |
C21A—O2A—C2A—N3A | −4.47 (19) | C21B—O2B—C2B—N3B | 9.08 (19) |
C21A—O2A—C2A—C5A | 178.09 (12) | C21B—O2B—C2B—C5B | −168.40 (12) |
C6A—N4A—C3A—O3A | −177.99 (11) | C6B—N4B—C3B—O3B | 177.58 (12) |
C6A—N4A—C3A—N3A | 1.72 (19) | C6B—N4B—C3B—N3B | −3.9 (2) |
C35A—O3A—C3A—N4A | 176.29 (12) | C35B—O3B—C3B—N4B | 9.33 (19) |
C35A—O3A—C3A—N3A | −3.46 (19) | C35B—O3B—C3B—N3B | −169.46 (12) |
C2A—N3A—C3A—N4A | −1.7 (2) | C2B—N3B—C3B—N4B | 4.6 (2) |
C2A—N3A—C3A—O3A | 178.04 (12) | C2B—N3B—C3B—O3B | −176.77 (12) |
C1A—N1A—C4A—O4A | 177.01 (12) | C1B—N1B—C4B—O4B | −174.77 (12) |
C1A—N1A—C4A—C6A | −2.93 (19) | C1B—N1B—C4B—C6B | 2.30 (19) |
C49A—O4A—C4A—N1A | 8.39 (19) | C49B—O4B—C4B—N1B | 11.0 (2) |
C49A—O4A—C4A—C6A | −171.67 (11) | C49B—O4B—C4B—C6B | −166.32 (12) |
C1A—N2A—C5A—C6A | −1.81 (19) | C1B—N2B—C5B—C6B | −1.23 (19) |
C1A—N2A—C5A—C2A | 175.64 (12) | C1B—N2B—C5B—C2B | 174.94 (12) |
N3A—C2A—C5A—N2A | −176.69 (12) | N3B—C2B—C5B—N2B | 177.23 (13) |
O2A—C2A—C5A—N2A | 0.71 (19) | O2B—C2B—C5B—N2B | −5.34 (19) |
N3A—C2A—C5A—C6A | 1.00 (19) | N3B—C2B—C5B—C6B | −6.24 (19) |
O2A—C2A—C5A—C6A | 178.40 (11) | O2B—C2B—C5B—C6B | 171.20 (12) |
C3A—N4A—C6A—C5A | −0.31 (19) | C3B—N4B—C6B—C5B | −2.54 (19) |
C3A—N4A—C6A—C4A | 177.55 (12) | C3B—N4B—C6B—C4B | 172.78 (12) |
N2A—C5A—C6A—N4A | 176.73 (12) | N2B—C5B—C6B—N4B | −176.43 (12) |
C2A—C5A—C6A—N4A | −0.91 (19) | C2B—C5B—C6B—N4B | 7.10 (19) |
N2A—C5A—C6A—C4A | −1.25 (19) | N2B—C5B—C6B—C4B | 7.97 (19) |
C2A—C5A—C6A—C4A | −178.89 (11) | C2B—C5B—C6B—C4B | −168.50 (11) |
N1A—C4A—C6A—N4A | −174.28 (12) | N1B—C4B—C6B—N4B | 175.70 (12) |
O4A—C4A—C6A—N4A | 5.77 (18) | O4B—C4B—C6B—N4B | −7.04 (18) |
N1A—C4A—C6A—C5A | 3.79 (19) | N1B—C4B—C6B—C5B | −8.50 (19) |
O4A—C4A—C6A—C5A | −176.15 (11) | O4B—C4B—C6B—C5B | 168.76 (11) |
C1A—O1A—C7A—C20A | 63.05 (18) | C1B—O1B—C7B—C8B | 129.85 (14) |
C1A—O1A—C7A—C8A | −123.29 (13) | C1B—O1B—C7B—C20B | −55.20 (18) |
C20A—C7A—C8A—C9A | 1.3 (2) | C20B—C7B—C8B—C9B | −1.0 (2) |
O1A—C7A—C8A—C9A | −172.29 (12) | O1B—C7B—C8B—C9B | 173.78 (13) |
C7A—C8A—C9A—C14A | −2.2 (2) | C7B—C8B—C9B—C14B | 1.2 (2) |
C7A—C8A—C9A—C10A | −179.46 (13) | C7B—C8B—C9B—C10B | −177.02 (14) |
C8A—C9A—C10A—C13A | 77.78 (19) | C14B—C9B—C10B—C12B | 6.8 (2) |
C14A—C9A—C10A—C13A | −99.40 (18) | C8B—C9B—C10B—C12B | −175.00 (17) |
C8A—C9A—C10A—C11A | −41.8 (2) | C14B—C9B—C10B—C13B | 128.55 (17) |
C14A—C9A—C10A—C11A | 141.00 (18) | C8B—C9B—C10B—C13B | −53.3 (2) |
C8A—C9A—C10A—C12A | −161.72 (16) | C14B—C9B—C10B—C11B | −113.52 (17) |
C14A—C9A—C10A—C12A | 21.1 (2) | C8B—C9B—C10B—C11B | 64.66 (19) |
C8A—C9A—C14A—C15A | 1.1 (2) | C8B—C9B—C14B—C15B | −0.1 (2) |
C10A—C9A—C14A—C15A | 178.34 (13) | C10B—C9B—C14B—C15B | 178.10 (14) |
C9A—C14A—C15A—C20A | 0.8 (2) | C9B—C14B—C15B—C20B | −1.3 (2) |
C9A—C14A—C15A—C16A | 177.64 (13) | C9B—C14B—C15B—C16B | −179.09 (14) |
C14A—C15A—C16A—C17A | −110.71 (16) | C20B—C15B—C16B—C19B | 12.6 (2) |
C20A—C15A—C16A—C17A | 66.03 (17) | C14B—C15B—C16B—C19B | −169.68 (14) |
C14A—C15A—C16A—C19A | 128.39 (15) | C20B—C15B—C16B—C18B | 133.19 (16) |
C20A—C15A—C16A—C19A | −54.87 (18) | C14B—C15B—C16B—C18B | −49.1 (2) |
C14A—C15A—C16A—C18A | 8.8 (2) | C20B—C15B—C16B—C17B | −107.21 (16) |
C20A—C15A—C16A—C18A | −174.47 (13) | C14B—C15B—C16B—C17B | 70.50 (18) |
C8A—C7A—C20A—C15A | 0.7 (2) | C14B—C15B—C20B—C7B | 1.6 (2) |
O1A—C7A—C20A—C15A | 173.87 (12) | C16B—C15B—C20B—C7B | 179.34 (13) |
C14A—C15A—C20A—C7A | −1.7 (2) | C8B—C7B—C20B—C15B | −0.5 (2) |
C16A—C15A—C20A—C7A | −178.58 (12) | O1B—C7B—C20B—C15B | −175.19 (13) |
C2A—O2A—C21A—C34A | −52.95 (18) | C2B—O2B—C21B—C22B | 113.55 (14) |
C2A—O2A—C21A—C22A | 132.85 (13) | C2B—O2B—C21B—C34B | −71.65 (17) |
C34A—C21A—C22A—C23A | 1.1 (2) | C34B—C21B—C22B—C23B | 0.7 (2) |
O2A—C21A—C22A—C23A | 175.16 (12) | O2B—C21B—C22B—C23B | 175.38 (13) |
C21A—C22A—C23A—C28A | 0.3 (2) | C21B—C22B—C23B—C28B | −1.3 (2) |
C21A—C22A—C23A—C24A | 179.98 (13) | C21B—C22B—C23B—C24B | 178.93 (14) |
C22A—C23A—C24A—C27A | 123.92 (19) | C21B—C22B—C23B—C24D | 178.93 (14) |
C28A—C23A—C24A—C27A | −56.4 (2) | C28B—C23B—C24B—C25B | −117.1 (2) |
C22A—C23A—C24A—C26A | 2.8 (2) | C22B—C23B—C24B—C25B | 62.6 (2) |
C28A—C23A—C24A—C26A | −177.56 (16) | C28B—C23B—C24B—C26B | 119.63 (19) |
C22A—C23A—C24A—C25A | −115.88 (18) | C22B—C23B—C24B—C26B | −60.6 (2) |
C28A—C23A—C24A—C25A | 63.8 (2) | C28B—C23B—C24B—C27B | 3.8 (2) |
C22A—C23A—C28A—C29A | −1.2 (2) | C22B—C23B—C24B—C27B | −176.42 (17) |
C24A—C23A—C28A—C29A | 179.14 (14) | C28B—C23B—C24D—C26D | 82.4 (10) |
C23A—C28A—C29A—C34A | 0.7 (2) | C22B—C23B—C24D—C26D | −97.8 (10) |
C23A—C28A—C29A—C30A | −176.86 (14) | C28B—C23B—C24D—C27D | −48.2 (6) |
C28A—C29A—C30A—C31A | −14.1 (2) | C22B—C23B—C24D—C27D | 131.6 (5) |
C34A—C29A—C30A—C31A | 168.33 (14) | C28B—C23B—C24D—C25D | −152.9 (5) |
C28A—C29A—C30A—C32A | 105.59 (18) | C22B—C23B—C24D—C25D | 26.8 (5) |
C34A—C29A—C30A—C32A | −71.96 (18) | C22B—C23B—C28B—C29B | 0.7 (2) |
C28A—C29A—C30A—C33A | −135.21 (16) | C24B—C23B—C28B—C29B | −179.56 (14) |
C34A—C29A—C30A—C33A | 47.24 (19) | C24D—C23B—C28B—C29B | −179.56 (14) |
C22A—C21A—C34A—C29A | −1.6 (2) | C23B—C28B—C29B—C34B | 0.5 (2) |
O2A—C21A—C34A—C29A | −175.33 (12) | C23B—C28B—C29B—C30B | −176.02 (14) |
C28A—C29A—C34A—C21A | 0.7 (2) | C34B—C29B—C30B—C31B | 21.7 (2) |
C30A—C29A—C34A—C21A | 178.37 (13) | C28B—C29B—C30B—C31B | −161.82 (15) |
C3A—O3A—C35A—C48A | 133.98 (13) | C34B—C29B—C30B—C33B | 142.92 (15) |
C3A—O3A—C35A—C36A | −52.72 (19) | C28B—C29B—C30B—C33B | −40.6 (2) |
C48A—C35A—C36A—C37A | −0.5 (2) | C34B—C29B—C30B—C32B | −97.38 (17) |
O3A—C35A—C36A—C37A | −173.29 (13) | C28B—C29B—C30B—C32B | 79.08 (18) |
C35A—C36A—C37A—C42A | 1.1 (2) | C22B—C21B—C34B—C29B | 0.5 (2) |
C35A—C36A—C37A—C38A | −178.76 (15) | O2B—C21B—C34B—C29B | −173.98 (12) |
C35A—C36A—C37A—C38C | −178.76 (15) | C28B—C29B—C34B—C21B | −1.1 (2) |
C36A—C37A—C38A—C41A | −122.0 (2) | C30B—C29B—C34B—C21B | 175.43 (13) |
C42A—C37A—C38A—C41A | 58.1 (3) | C3B—O3B—C35B—C36B | −115.06 (14) |
C36A—C37A—C38A—C39A | 6.0 (3) | C3B—O3B—C35B—C48B | 71.06 (17) |
C42A—C37A—C38A—C39A | −173.9 (2) | C48B—C35B—C36B—C37B | 1.6 (2) |
C36A—C37A—C38A—C40A | 117.0 (2) | O3B—C35B—C36B—C37B | −172.17 (13) |
C42A—C37A—C38A—C40A | −62.9 (2) | C35B—C36B—C37B—C42B | −1.6 (2) |
C36A—C37A—C38C—C40C | 62.6 (3) | C35B—C36B—C37B—C38B | 178.51 (14) |
C42A—C37A—C38C—C40C | −117.3 (3) | C42B—C37B—C38B—C41B | −116.71 (18) |
C36A—C37A—C38C—C41C | −166.3 (3) | C36B—C37B—C38B—C41B | 63.22 (19) |
C42A—C37A—C38C—C41C | 13.8 (3) | C42B—C37B—C38B—C40B | 123.96 (18) |
C36A—C37A—C38C—C39C | −59.4 (3) | C36B—C37B—C38B—C40B | −56.1 (2) |
C42A—C37A—C38C—C39C | 120.7 (2) | C42B—C37B—C38B—C39B | 5.1 (2) |
C36A—C37A—C42A—C43A | −0.7 (2) | C36B—C37B—C38B—C39B | −174.95 (17) |
C38A—C37A—C42A—C43A | 179.23 (15) | C36B—C37B—C42B—C43B | 0.0 (2) |
C38C—C37A—C42A—C43A | 179.23 (15) | C38B—C37B—C42B—C43B | 179.93 (16) |
C37A—C42A—C43A—C48A | −0.4 (2) | C37B—C42B—C43B—C48B | 1.6 (2) |
C37A—C42A—C43A—C44A | 179.48 (15) | C37B—C42B—C43B—C44B | −179.68 (15) |
C37A—C42A—C43A—C44C | 179.48 (15) | C37B—C42B—C43B—C44D | −179.68 (15) |
C48A—C43A—C44A—C45A | −124.3 (3) | C42B—C43B—C44B—C46B | −115.3 (2) |
C42A—C43A—C44A—C45A | 55.8 (3) | C48B—C43B—C44B—C46B | 63.4 (2) |
C48A—C43A—C44A—C46A | −1.9 (3) | C42B—C43B—C44B—C47B | 124.48 (19) |
C42A—C43A—C44A—C46A | 178.2 (2) | C48B—C43B—C44B—C47B | −56.8 (2) |
C48A—C43A—C44A—C47A | 113.5 (2) | C42B—C43B—C44B—C45B | 5.9 (3) |
C42A—C43A—C44A—C47A | −66.5 (2) | C48B—C43B—C44B—C45B | −175.4 (2) |
C48A—C43A—C44C—C47C | 59.1 (3) | C42B—C43B—C44D—C47D | 57.6 (11) |
C42A—C43A—C44C—C47C | −120.8 (3) | C48B—C43B—C44D—C47D | −123.6 (11) |
C48A—C43A—C44C—C45C | −177.2 (2) | C42B—C43B—C44D—C46D | −176.9 (9) |
C42A—C43A—C44C—C45C | 2.9 (3) | C48B—C43B—C44D—C46D | 1.8 (9) |
C48A—C43A—C44C—C46C | −61.8 (2) | C42B—C43B—C44D—C45D | −64.0 (8) |
C42A—C43A—C44C—C46C | 118.3 (2) | C48B—C43B—C44D—C45D | 114.8 (8) |
C36A—C35A—C48A—C43A | −0.6 (2) | C36B—C35B—C48B—C43B | 0.0 (2) |
O3A—C35A—C48A—C43A | 172.73 (12) | O3B—C35B—C48B—C43B | 173.55 (13) |
C42A—C43A—C48A—C35A | 1.1 (2) | C42B—C43B—C48B—C35B | −1.6 (2) |
C44A—C43A—C48A—C35A | −178.86 (14) | C44B—C43B—C48B—C35B | 179.65 (14) |
C44C—C43A—C48A—C35A | −178.86 (14) | C44D—C43B—C48B—C35B | 179.65 (14) |
C4A—O4A—C49A—C50A | −108.44 (14) | C4B—O4B—C49B—C62B | 115.94 (15) |
C4A—O4A—C49A—C62A | 79.36 (16) | C4B—O4B—C49B—C50B | −69.91 (18) |
C62A—C49A—C50A—C51A | 0.8 (2) | C62B—C49B—C50B—C51B | 0.0 (2) |
O4A—C49A—C50A—C51A | −170.96 (12) | O4B—C49B—C50B—C51B | −173.66 (13) |
C49A—C50A—C51A—C56A | −0.5 (2) | C49B—C50B—C51B—C56B | −0.4 (2) |
C49A—C50A—C51A—C52A | 175.11 (13) | C49B—C50B—C51B—C52B | 177.88 (14) |
C56A—C51A—C52A—C54A | −157.37 (16) | C56B—C51B—C52B—C55B | −179.22 (16) |
C50A—C51A—C52A—C54A | 27.2 (2) | C50B—C51B—C52B—C55B | 2.6 (2) |
C56A—C51A—C52A—C53A | −36.2 (2) | C56B—C51B—C52B—C54B | −59.1 (2) |
C50A—C51A—C52A—C53A | 148.38 (16) | C50B—C51B—C52B—C54B | 122.70 (18) |
C56A—C51A—C52A—C55A | 83.50 (19) | C56B—C51B—C52B—C53B | 61.0 (2) |
C50A—C51A—C52A—C55A | −91.90 (18) | C50B—C51B—C52B—C53B | −117.18 (18) |
C50A—C51A—C56A—C57A | 0.0 (2) | C50B—C51B—C56B—C57B | 0.5 (2) |
C52A—C51A—C56A—C57A | −175.55 (16) | C52B—C51B—C56B—C57B | −177.74 (15) |
C51A—C56A—C57A—C62A | 0.2 (3) | C51B—C56B—C57B—C62B | −0.4 (3) |
C51A—C56A—C57A—C58A | 179.6 (2) | C51B—C56B—C57B—C58B | 177.96 (16) |
C51A—C56A—C57A—C58C | 179.6 (2) | C51B—C56B—C57B—C58D | 177.96 (16) |
C62A—C57A—C58A—C60A | −129.7 (6) | C56B—C57B—C58B—C60B | −118.0 (2) |
C56A—C57A—C58A—C60A | 51.0 (6) | C62B—C57B—C58B—C60B | 60.3 (3) |
C62A—C57A—C58A—C61A | 7.0 (3) | C56B—C57B—C58B—C59B | 4.3 (3) |
C56A—C57A—C58A—C61A | −172.3 (2) | C62B—C57B—C58B—C59B | −177.5 (2) |
C62A—C57A—C58A—C59A | 111.9 (3) | C56B—C57B—C58B—C61B | 122.9 (2) |
C56A—C57A—C58A—C59A | −67.4 (3) | C62B—C57B—C58B—C61B | −58.9 (2) |
C62A—C57A—C58C—C59C | 143.2 (6) | C56B—C57B—C58D—C60D | −172.4 (10) |
C56A—C57A—C58C—C59C | −36.1 (6) | C62B—C57B—C58D—C60D | 5.9 (10) |
C62A—C57A—C58C—C61C | 7.0 (3) | C56B—C57B—C58D—C61D | 65.6 (7) |
C56A—C57A—C58C—C61C | −172.3 (2) | C62B—C57B—C58D—C61D | −116.2 (7) |
C62A—C57A—C58C—C60C | −104.9 (3) | C56B—C57B—C58D—C59D | −48.6 (6) |
C56A—C57A—C58C—C60C | 75.8 (3) | C62B—C57B—C58D—C59D | 129.7 (6) |
C50A—C49A—C62A—C57A | −0.5 (2) | C50B—C49B—C62B—C57B | 0.1 (2) |
O4A—C49A—C62A—C57A | 171.16 (14) | O4B—C49B—C62B—C57B | 174.11 (13) |
C56A—C57A—C62A—C49A | 0.0 (2) | C56B—C57B—C62B—C49B | 0.0 (2) |
C58A—C57A—C62A—C49A | −179.3 (2) | C58B—C57B—C62B—C49B | −178.37 (15) |
C58C—C57A—C62A—C49A | −179.3 (2) | C58D—C57B—C62B—C49B | −178.37 (15) |
D—H···A | D—H | H···A | D···A | D—H···A |
C48A—H48A···O1B | 0.95 | 2.47 | 3.3187 (17) | 149 |
C50A—H50A···O4B | 0.95 | 2.56 | 3.4413 (18) | 154 |
C34B—H34B···O2A | 0.95 | 2.55 | 3.3259 (18) | 139 |
C36B—H36B···O1A | 0.95 | 2.48 | 3.4101 (18) | 165 |
Acknowledgements
We thank the University of Glasgow (Loudon Bequest) for financial support (to RM).
References
Bombicz, P., Báthori, N. B. & Kálmán, A. (2015). Struct. Chem. 26, 1611–1619. CrossRef CAS Google Scholar
Codding, P. W. & Jakana, J. (1984). Acta Cryst. A40, C61–C62. CrossRef IUCr Journals Google Scholar
Czugler, M., Weber, E., Párkányi, L., Korkas, P. P. & Bombicz, P. (2003). Chem. Eur. J. 9, 3741–3747. Web of Science CrossRef PubMed CAS Google Scholar
Desiraju, G. R. (1995). Angew. Chem. Int. Ed. Engl. 34, 2311–2327. CrossRef CAS Web of Science Google Scholar
Downing, G. A. & MacNicol, D. D. (1996). Comprehensive Supramolecular Chemistry, Vol. 6, edited by D. D. MacNicol, F. Toda & R. Bishop, ch. 14. Oxford: Pergamon Press. Google Scholar
Fischer, F. G. & Roch, J. (1951). Justus Liebigs Ann. Chem. 572, 221–. Google Scholar
Fischer, F. G., Roch, J. & Neumann, W. P. (1960). Justus Liebigs Ann. Chem. 631, 147–162. CrossRef CAS Google Scholar
Ghose, A. K., Sanghvi, Y. S., Larson, S. B., Revankar, G. R. & Robins, R. K. (1990). J. Am. Chem. Soc. 112, 3622–3628. CrossRef CAS Google Scholar
Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171–179. Web of Science CrossRef IUCr Journals Google Scholar
Henderson, K., Macnicol, D. D., Mallinson, P. R. & Vallance, I. (1995). Supramol. Chem. 5, 301–304. CrossRef CAS Google Scholar
Jessiman, A. S., MacNicol, D. D., Mallinson, P. R. & Vallance, I. (1990). J. Chem. Soc. Chem. Commun. pp. 1619–1621. CrossRef Web of Science Google Scholar
Kumar, V. S. S., Pigge, F. C. & Rath, N. P. (2004). CrystEngComm, 6, 531–534. CrossRef CAS Google Scholar
Larson, S. B., Sanghvi, Y. S., Revankar, G. R. & Robins, R. K. (1989). Acta Cryst. C45, 1194–1198. CrossRef CAS IUCr Journals Google Scholar
López-Solera, I., Pérez, J. M., Monge, M. A., Alvarez-Valdés, A., Masaguer, J. R., Alonso, C. & Navarro-Ranninger, C. (1994). J. Inorg. Biochem. 56, 233–242. Google Scholar
Luger, P. & Roch, J. (1983). Acta Cryst. C39, 1454–1458. CrossRef CAS Web of Science IUCr Journals Google Scholar
MacNicol, D. D. (1984). in Inclusion Compounds, Vol. 2, eds. Atwood, J. L., Davies, J. E. D. & MacNicol, D. D., Academic Press, Oxford. Ch. 5. Google Scholar
Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466–470. Web of Science CrossRef CAS IUCr Journals Google Scholar
MacSween, R. (2004). PhD Thesis, University of Glasgow, Scotland. Google Scholar
Mooibroek, T. J. & Gamez, P. (2007). Inorg. Chim. Acta, 360, 381–404. Web of Science CrossRef CAS Google Scholar
Narayanan, P. & Berman, H. M. (1975). Carbohydr. Res. 44, 169–180. CrossRef CAS Google Scholar
Pigge, F. C., Ghasedi, F. & Rath, N. P. (1999). Tetrahedron Lett. 40, 8045–8048. Web of Science CrossRef CAS Google Scholar
Rigaku OD (2015). CrysAlis PRO. Rigaku Oxford Diffraction, Rigaku Corporation, Oxford, England. Google Scholar
Saha, B. K., Aitipamula, S., Banerjee, R., Nangia, A., Jetti, R. K. R., Boese, R., Lam, C.-K. & Mak, T. C. W. (2005). Mol. Cryst. Liq. Cryst. 440, 295–316. CrossRef CAS Google Scholar
Schneider, T. R. & Sheldrick, G. M. (2002). Acta Cryst. D58, 1772–1779. Web of Science CrossRef CAS IUCr Journals Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Sheldrick, G. M. (2015). Acta Cryst. C71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Thalladi, V. R., Brasselet, S., Weiss, H.-C., Bläser, D., Katz, A. K., Carrell, H. L., Boese, R., Zyss, J., Nangia, A. & Desiraju, G. R. (1998). J. Am. Chem. Soc. 120, 2563–2577. Web of Science CrossRef CAS Google Scholar
Vepuri, S., Devarajegowda, H. C. & Soliman, M. W. (2016). J. Mol. Struct. 1105, 194–204. CrossRef CAS Google Scholar
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925. Web of Science CrossRef CAS IUCr Journals Google Scholar
Xu, L., Ding, S.-Y., Liu, J., Sun, J., Wang, W. & Zheng, Q.-Y. (2016). Chem. Commun. 52, 4706–4709. CrossRef CAS Google Scholar
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