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Synthesis and crystal structure of 2,4,6,8-tetra­kis­(3,5-di-tert-butyl­phen­­oxy)pyrimido[5,4-d]pyrimidine: expansion of the Piedfort concept

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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

Edited by W. T. A. Harrison, University of Aberdeen, Scotland (Received 14 February 2019; accepted 17 February 2019; online 22 February 2019)

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, space group 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 clathrates has, however, not yet been established because of the current lack of suitable single crystals for X-ray analysis.

1. Chemical context

Following its introduction in 1990 (Jessiman et al., 1990[Jessiman, A. S., MacNicol, D. D., Mallinson, P. R. & Vallance, I. (1990). J. Chem. Soc. Chem. Commun. pp. 1619-1621.]) the Piedfort concept is now widely recognised to correspond to an effective supra­molecular synthon (Desiraju, 1995[Desiraju, G. R. (1995). Angew. Chem. Int. Ed. Engl. 34, 2311-2327.]; Bombicz et al., 2015[Bombicz, P., Báthori, N. B. & Kálmán, A. (2015). Struct. Chem. 26, 1611-1619.] and references therein; Xu et al., 2016[Xu, L., Ding, S.-Y., Liu, J., Sun, J., Wang, W. & Zheng, Q.-Y. (2016). Chem. Commun. 52, 4706-4709.]; Mooibroek & Gamez, 2007[Mooibroek, T. J. & Gamez, P. (2007). Inorg. Chim. Acta, 360, 381-404.]; Saha et al., 2005[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.]; Thalladi et al., 1998[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.]). We employed this idea to construct a composite hexa­host mol­ecule (MacNicol, 1984[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.]). 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[Henderson, K., Macnicol, D. D., Mallinson, P. R. & Vallance, I. (1995). Supramol. Chem. 5, 301-304.]) 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[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.]). In the present work, considered even more challenging, we have sought to establish if a composite spider host (Downing & MacNicol, 1996[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.]) 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. 1[link]a, idealized D2 is chiral, this symmetry being maintained for any angle of rotation about the vertical axis, whereas Fig. 1[link]b, 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 [[\overline{4}]] 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[Henderson, K., Macnicol, D. D., Mallinson, P. R. & Vallance, I. (1995). Supramol. Chem. 5, 301-304.]; Thalladi et al., 1998[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.]). It was intriguing, therefore, to see what arrangement would be adopted by the new Piedfort unit if one could be produced.

[Scheme 1]
[Figure 1]
Figure 1
Alternative assembly modes for an extended Piedfort dimer, (uniform array of achiral side-chains where Z represents a link atom or chain. (a) one enanti­omer with idealized D2 symmetry. (b) idealized C2h symmetry, side-chain groups residing in enanti­omerically related environments are distinguished by open and filled circle symbols.

Candidate mol­ecules 2a2d were prepared, among many others which also had, in general, low solubility and high melting points (MacSween, 2004[MacSween, R. (2004). PhD Thesis, University of Glasgow, Scotland.]) by tetra-substitution of 2,4,6,8-tetra­chloro­pyrimido[5,4-d]pyrimidine (Fischer et al., 1960[Fischer, F. G., Roch, J. & Neumann, W. P. (1960). Justus Liebigs Ann. Chem. 631, 147-162.]), itself prepared from tetra­hydroxy­homopurine (Fischer & Roch, 1951[Fischer, F. G. & Roch, J. (1951). Justus Liebigs Ann. Chem. 572, 221-.]), 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[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.]) 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 crystal structure is monoclinic, space group P21/n, with two independent mol­ecules in the asymmetric unit (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. 2[link]a 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 asymmetric unit, 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. 3[link]a and 3b.

[Figure 2]
Figure 2
(a) View of mol­ecule A of the asymmetric unit with the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. (b) View of mol­ecule B of the asymmetric unit with the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
[Figure 3]
Figure 3
(a) View of the mol­ecule A and mol­ecule B pyrimido[5,4-d]pyrimidine cores, viewed down the overlapping C5A—C6A and C5B—C6B centroids; (b) as (a) with the side chains included.

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 chirality. Also, the successful production of benzene-based Piedfort units (Pigge et al., 1999[Pigge, F. C., Ghasedi, F. & Rath, N. P. (1999). Tetrahedron Lett. 40, 8045-8048.]; Kumar et al., 2004[Kumar, V. S. S., Pigge, F. C. & Rath, N. P. (2004). CrystEngComm, 6, 531-534.], Czugler et al., 2003[Czugler, M., Weber, E., Párkányi, L., Korkas, P. P. & Bombicz, P. (2003). Chem. Eur. J. 9, 3741-3747.]) 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[link]. Given that there are no formal hydrogen-bond donors in the structure, the crystal packing between the dimers appears to be driven largely by van der Waals forces only. There are four notable C—H⋯O hydrogen bonds with H⋯O distances of less than 2.60 Å (Table 1[link]).

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA 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
[Figure 4]
Figure 4
View of the crystal packing down the a axis.

4. Database survey

A search of the Cambridge Structural Database (CSD, Version 5.39 update August 2018; Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]) 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[Luger, P. & Roch, J. (1983). Acta Cryst. C39, 1454-1458.]) and BIRKES01 (Codding & Jakana, 1984[Codding, P. W. & Jakana, J. (1984). Acta Cryst. A40, C61-C62.]), which present data at 295 and 173 K, respectively. Structure QUQHER (Vepuri et al., 2016[Vepuri, S., Devarajegowda, H. C. & Soliman, M. W. (2016). J. Mol. Struct. 1105, 194-204.]) is a mono­hydro­chloride salt form of Dipyridamole solvated as a trihydrate. The final structure of this class, YUZBIE (López-Solera et al., 1994[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.]), 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[Ghose, A. K., Sanghvi, Y. S., Larson, S. B., Revankar, G. R. & Robins, R. K. (1990). J. Am. Chem. Soc. 112, 3622-3628.]) 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[Narayanan, P. & Berman, H. M. (1975). Carbohydr. Res. 44, 169-180.]) is a further example of a 4-substituted (4-amino) derivative. Structures KANZOO and KANZUU (Larson et al., 1989[Larson, S. B., Sanghvi, Y. S., Revankar, G. R. & Robins, R. K. (1989). Acta Cryst. C45, 1194-1198.]) 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 column chromatography 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 2ac 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[MacSween, R. (2004). PhD Thesis, University of Glasgow, Scotland.]). Thus, at the present time the pyrimido­pyrimidine 2d remains unique in displaying host properties.

6. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. 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).

Table 2
Experimental details

Crystal data
Chemical formula C62H84N4O4
Mr 949.33
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 18.48641 (17), 15.84310 (14), 39.4611 (4)
β (°) 93.0666 (8)
V3) 11540.91 (18)
Z 8
Radiation type Cu Kα
μ (mm−1) 0.52
Crystal size (mm) 0.22 × 0.15 × 0.07
 
Data collection
Diffractometer Rigaku Oxford Diffraction SuperNova, Dualflex, AtlasS2
Absorption correction Gaussian (CrysAlis PRO; Rigaku OD, 2015[Rigaku OD (2015). CrysAlis PRO. Rigaku Oxford Diffraction, Rigaku Corporation, Oxford, England.])
Tmin, Tmax 0.931, 0.971
No. of measured, independent and observed [I > 2σ(I)] reflections 55767, 23570, 19544
Rint 0.024
(sin θ/λ)max−1) 0.625
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.048, 0.130, 1.04
No. of reflections 23570
No. of parameters 1461
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.41, −0.32
Computer programs: CrysAlis PRO (Rigaku OD, 2015[Rigaku OD (2015). CrysAlis PRO. Rigaku Oxford Diffraction, Rigaku Corporation, Oxford, England.]), SHELXD2014 (Schneider & Sheldrick, 2002[Schneider, T. R. & Sheldrick, G. M. (2002). Acta Cryst. D58, 1772-1779.]), SHELXL2014 (Sheldrick, 2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]), SHELXTL (Sheldrick, 2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]), SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]), Mercury (Macrae et al., 2008[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.]) and publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Supporting information


Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2015); cell refinement: 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).

2,4,6,8-Tetrakis(3,5-di-tert-butylphenoxy)pyrimido[5,4-d]pyrimidine top
Crystal data top
C62H84N4O4F(000) = 4128
Mr = 949.33Dx = 1.093 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54184 Å
a = 18.48641 (17) ÅCell parameters from 22911 reflections
b = 15.84310 (14) Åθ = 2.2–76.3°
c = 39.4611 (4) ŵ = 0.52 mm1
β = 93.0666 (8)°T = 100 K
V = 11540.91 (18) Å3Block, colourless
Z = 80.22 × 0.15 × 0.07 mm
Data collection top
Rigaku Oxford Diffraction SuperNova, Dualflex, AtlasS2
diffractometer
23570 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Cu) X-ray Source19544 reflections with I > 2σ(I)
Detector resolution: 5.2921 pixels mm-1Rint = 0.024
ω scansθmax = 74.5°, θmin = 2.2°
Absorption correction: gaussian
(CrysAlis PRO; Rigaku OD, 2015)
h = 2223
Tmin = 0.931, Tmax = 0.971k = 1918
55767 measured reflectionsl = 4935
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.048H-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 reflectionsΔρmax = 0.41 e Å3
1461 parametersΔρmin = 0.32 e Å3
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O1A0.18267 (5)0.23374 (6)0.30046 (2)0.0245 (2)
O2A0.44643 (5)0.22229 (6)0.28634 (2)0.02371 (19)
O3A0.52719 (5)0.11187 (7)0.39035 (2)0.0251 (2)
O4A0.27392 (5)0.14668 (7)0.40357 (2)0.0248 (2)
N1A0.22709 (6)0.18928 (7)0.35087 (3)0.0216 (2)
N2A0.30715 (6)0.22284 (7)0.30665 (3)0.0220 (2)
N3A0.49080 (6)0.17001 (7)0.33815 (3)0.0211 (2)
N4A0.41041 (6)0.14137 (7)0.38251 (3)0.0202 (2)
C1A0.24405 (7)0.21479 (8)0.31926 (3)0.0212 (2)
C2A0.43673 (7)0.19706 (8)0.31823 (3)0.0205 (2)
C3A0.47390 (7)0.14269 (8)0.36926 (3)0.0196 (2)
C4A0.28195 (7)0.16923 (8)0.37138 (3)0.0205 (2)
C5A0.36357 (7)0.19836 (8)0.32830 (3)0.0199 (2)
C6A0.35559 (7)0.16968 (8)0.36120 (3)0.0196 (2)
C7A0.18650 (7)0.26279 (9)0.26690 (3)0.0227 (3)
C8A0.15401 (8)0.33989 (9)0.26016 (3)0.0251 (3)
H8AA0.13640.37280.27810.030*
C9A0.14730 (8)0.36904 (9)0.22687 (3)0.0252 (3)
C10A0.11194 (9)0.45485 (10)0.21917 (4)0.0322 (3)
C11A0.04529 (14)0.46700 (16)0.23980 (7)0.0713 (8)
H11A0.02140.52020.23320.107*
H11B0.06000.46870.26400.107*
H11C0.01160.42000.23540.107*
C12A0.08768 (13)0.46340 (11)0.18175 (5)0.0494 (5)
H12A0.13030.46400.16800.074*
H12B0.06060.51610.17830.074*
H12C0.05660.41560.17500.074*
C13A0.16719 (13)0.52314 (11)0.22866 (6)0.0557 (6)
H13A0.20730.52000.21350.084*
H13B0.18580.51470.25210.084*
H13C0.14410.57870.22650.084*
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H14A0.17260.33990.17890.030*
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C16A0.23903 (8)0.18808 (9)0.18015 (3)0.0271 (3)
C17A0.19191 (10)0.10924 (11)0.17642 (5)0.0408 (4)
H17A0.19580.07670.19760.061*
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H18A0.18610.24700.13870.060*
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H18C0.26400.28710.14820.060*
C19A0.31823 (9)0.16354 (11)0.18866 (4)0.0368 (4)
H19A0.32200.13510.21070.055*
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H19C0.33480.12540.17110.055*
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H20A0.23590.16040.24730.028*
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C22A0.52289 (8)0.19026 (9)0.24210 (3)0.0266 (3)
H22A0.48310.16150.23110.032*
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C24A0.59939 (9)0.15834 (11)0.19141 (4)0.0365 (4)
C25A0.65690 (12)0.08860 (15)0.19478 (5)0.0566 (5)
H25A0.70260.11250.20420.085*
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H25C0.64060.04440.21000.085*
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H26A0.49190.16050.17350.089*
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H27A0.58710.27070.16520.099*
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H28A0.69090.24370.23390.037*
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C30A0.69893 (8)0.32765 (11)0.29442 (4)0.0336 (3)
C31A0.77248 (9)0.31503 (14)0.27906 (5)0.0470 (4)
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H32A0.67420.43850.26810.074*
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H33A0.71540.24120.33380.065*
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H33C0.74650.33300.34340.065*
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H34A0.56470.29490.31220.031*
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C36A0.61709 (8)0.05950 (9)0.35223 (4)0.0266 (3)
H36A0.58050.03990.33630.032*
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C39A0.6466 (2)0.0187 (2)0.28881 (8)0.0476 (9)0.589 (3)
H39A0.61320.05820.29900.071*0.589 (3)
H39B0.66440.04350.26810.071*0.589 (3)
H39C0.62120.03420.28320.071*0.589 (3)
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H40A0.80380.08230.30700.073*0.589 (3)
H40B0.73090.11730.28840.073*0.589 (3)
H40C0.77340.04060.27220.073*0.589 (3)
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H41A0.72560.11550.33410.072*0.589 (3)
H41B0.79780.05980.33630.072*0.589 (3)
H41C0.76940.09970.30080.072*0.589 (3)
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H39D0.62030.08710.31540.062*0.411 (3)
H39E0.68880.12300.33740.062*0.411 (3)
H39F0.68650.12830.29680.062*0.411 (3)
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H40D0.71830.09630.28610.061*0.411 (3)
H40E0.64060.05160.28510.061*0.411 (3)
H40F0.70600.00870.26640.061*0.411 (3)
C41C0.7953 (3)0.0282 (4)0.31851 (12)0.0492 (13)0.411 (3)
H41D0.82620.02210.31920.074*0.411 (3)
H41E0.80680.06340.29910.074*0.411 (3)
H41F0.80390.06040.33960.074*0.411 (3)
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H42A0.79160.06410.36770.041*
C43A0.72341 (8)0.11673 (9)0.40041 (4)0.0295 (3)
C44A0.78140 (9)0.14691 (11)0.42696 (5)0.0370 (4)0.487 (3)
C45A0.8346 (2)0.2013 (3)0.41118 (10)0.0548 (13)0.487 (3)
H45A0.80970.24990.40050.082*0.487 (3)
H45B0.85920.16920.39400.082*0.487 (3)
H45C0.87040.22130.42860.082*0.487 (3)
C46A0.7497 (2)0.1965 (2)0.45767 (9)0.0426 (9)0.487 (3)
H46A0.72410.24690.44910.064*0.487 (3)
H46B0.78950.21320.47370.064*0.487 (3)
H46C0.71600.15990.46920.064*0.487 (3)
C47A0.82148 (19)0.0679 (3)0.44520 (9)0.0398 (9)0.487 (3)
H47A0.84360.03280.42810.060*0.487 (3)
H47B0.78610.03430.45700.060*0.487 (3)
H47C0.85920.08830.46160.060*0.487 (3)
C44C0.78140 (9)0.14691 (11)0.42696 (5)0.0370 (4)0.513 (3)
C45C0.85762 (19)0.1263 (3)0.41457 (13)0.0594 (13)0.513 (3)
H45D0.86260.06510.41190.089*0.513 (3)
H45E0.89470.14680.43130.089*0.513 (3)
H45F0.86380.15410.39270.089*0.513 (3)
C46C0.77503 (18)0.2455 (2)0.42846 (9)0.0396 (8)0.513 (3)
H46D0.72800.26110.43690.059*0.513 (3)
H46E0.77920.26900.40570.059*0.513 (3)
H46F0.81390.26810.44370.059*0.513 (3)
C47C0.7679 (2)0.1083 (3)0.45883 (10)0.0543 (11)0.513 (3)
H47D0.76970.04680.45650.081*0.513 (3)
H47E0.71990.12520.46580.081*0.513 (3)
H47F0.80490.12650.47600.081*0.513 (3)
C48A0.65031 (8)0.13140 (9)0.40501 (4)0.0253 (3)
H48A0.63590.16110.42440.030*
C49A0.20381 (7)0.13319 (9)0.41511 (3)0.0241 (3)
C50A0.17711 (8)0.19182 (9)0.43682 (3)0.0256 (3)
H50A0.20200.24350.44120.031*
C51A0.11258 (8)0.17412 (10)0.45242 (3)0.0277 (3)
C52A0.08398 (8)0.23447 (11)0.47896 (4)0.0315 (3)
C53A0.00131 (10)0.23397 (16)0.47822 (5)0.0555 (6)
H53A0.01580.17680.48280.083*
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H53C0.01530.27260.49560.083*
C54A0.10897 (12)0.32502 (12)0.47340 (5)0.0498 (5)
H54A0.16180.32800.47680.075*
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H54C0.09450.34270.45020.075*
C55A0.11374 (12)0.20532 (15)0.51400 (4)0.0509 (5)
H55A0.16680.20720.51490.076*
H55B0.09780.14740.51810.076*
H55C0.09570.24270.53150.076*
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H56A0.03470.08480.45520.042*
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C58A0.06584 (14)0.04477 (15)0.41535 (7)0.0739 (9)0.440 (11)
C59A0.0763 (5)0.0985 (3)0.45552 (16)0.0496 (18)0.440 (11)
H59A0.05270.06570.47290.074*0.440 (11)
H59B0.12790.10460.46200.074*0.440 (11)
H59C0.05380.15440.45360.074*0.440 (11)
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H60A0.01040.01660.38440.087*0.440 (11)
H60B0.02860.01190.42360.087*0.440 (11)
H60C0.02120.10160.40550.087*0.440 (11)
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H61A0.11410.08190.37160.080*0.440 (11)
H61B0.08290.15980.39210.080*0.440 (11)
H61C0.15670.11500.40540.080*0.440 (11)
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H59D0.07030.09280.46100.109*0.560 (11)
H59E0.00730.13110.43620.109*0.560 (11)
H59F0.00130.03870.45180.109*0.560 (11)
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H60D0.03530.03260.39920.090*0.560 (11)
H60E0.03950.05910.38220.090*0.560 (11)
H60F0.01080.01220.36700.090*0.560 (11)
C61C0.10872 (13)0.10583 (12)0.39423 (5)0.0532 (5)0.560 (11)
H61D0.15390.12130.40690.080*0.560 (11)
H61E0.12000.07870.37280.080*0.560 (11)
H61F0.07980.15670.38940.080*0.560 (11)
C62A0.17017 (8)0.05754 (10)0.40736 (4)0.0297 (3)
H62A0.19050.01910.39200.036*
O1B0.54610 (6)0.25191 (6)0.45093 (2)0.0264 (2)
O2B0.47966 (5)0.40490 (7)0.34568 (2)0.0280 (2)
O3B0.23553 (5)0.42780 (7)0.34856 (2)0.0264 (2)
O4B0.30947 (5)0.33354 (7)0.46325 (2)0.0275 (2)
N1B0.42845 (6)0.29231 (7)0.45854 (3)0.0234 (2)
N2B0.48873 (6)0.31951 (7)0.40721 (3)0.0224 (2)
N3B0.35586 (6)0.41602 (7)0.34748 (3)0.0234 (2)
N4B0.29380 (6)0.37286 (7)0.39651 (3)0.0226 (2)
C1B0.48486 (8)0.28997 (8)0.43805 (3)0.0224 (3)
C2B0.41791 (7)0.39057 (9)0.36105 (3)0.0225 (3)
C3B0.29693 (7)0.40300 (9)0.36591 (3)0.0222 (3)
C4B0.36778 (8)0.32178 (8)0.44505 (3)0.0225 (3)
C5B0.42427 (7)0.34930 (8)0.39360 (3)0.0213 (3)
C6B0.35961 (7)0.34745 (8)0.41028 (3)0.0212 (3)
C7B0.55766 (8)0.24686 (9)0.48636 (3)0.0248 (3)
C8B0.57534 (8)0.16955 (9)0.50036 (3)0.0272 (3)
H8BA0.57480.12030.48660.033*
C9B0.59417 (8)0.16433 (9)0.53533 (4)0.0280 (3)
C10B0.61772 (10)0.07904 (10)0.55111 (4)0.0340 (3)
C11B0.68899 (12)0.05144 (13)0.53598 (5)0.0527 (5)
H11D0.72640.09400.54110.079*
H11E0.68150.04550.51130.079*
H11F0.70450.00280.54590.079*
C12B0.62986 (15)0.08281 (12)0.58961 (5)0.0599 (6)
H12D0.58510.10080.59970.090*
H12E0.66860.12320.59560.090*
H12F0.64370.02680.59830.090*
C13B0.56126 (13)0.01028 (12)0.54247 (5)0.0517 (5)
H13D0.51540.02510.55240.077*
H13E0.57860.04390.55180.077*
H13F0.55370.00560.51780.077*
C14B0.59258 (8)0.23819 (9)0.55429 (3)0.0279 (3)
H14B0.60510.23550.57790.033*
C15B0.57323 (8)0.31656 (9)0.53993 (3)0.0254 (3)
C16B0.57356 (9)0.39608 (10)0.56204 (4)0.0292 (3)
C17B0.65260 (10)0.41894 (11)0.57212 (5)0.0425 (4)
H17D0.67610.37120.58400.064*
H17E0.65370.46830.58710.064*
H17F0.67830.43190.55170.064*
C18B0.53259 (12)0.37973 (12)0.59414 (4)0.0456 (4)
H18D0.55580.33330.60700.068*
H18E0.48230.36460.58780.068*
H18F0.53350.43080.60820.068*
C19B0.53807 (10)0.47128 (10)0.54329 (4)0.0362 (4)
H19D0.48880.45600.53510.054*
H19E0.56660.48660.52400.054*
H19F0.53600.51940.55880.054*
C20B0.55651 (8)0.32041 (9)0.50536 (3)0.0248 (3)
H20B0.54440.37280.49480.030*
C21B0.47752 (8)0.45907 (10)0.31683 (3)0.0264 (3)
C22B0.51408 (8)0.53413 (10)0.32040 (4)0.0289 (3)
H22B0.53620.54980.34180.035*
C23B0.51859 (8)0.58756 (10)0.29228 (4)0.0301 (3)
C24B0.55810 (9)0.67259 (11)0.29583 (4)0.0360 (3)0.801 (4)
C25B0.63660 (14)0.65958 (18)0.30575 (10)0.0596 (9)0.801 (4)
H25D0.65970.62870.28770.089*0.801 (4)
H25E0.64120.62710.32690.089*0.801 (4)
H25F0.66030.71450.30910.089*0.801 (4)
C26B0.52077 (15)0.72795 (14)0.32185 (6)0.0454 (6)0.801 (4)
H26D0.52400.70030.34410.068*0.801 (4)
H26E0.46970.73580.31450.068*0.801 (4)
H26F0.54480.78300.32350.068*0.801 (4)
C27B0.55294 (15)0.72480 (15)0.26241 (6)0.0477 (7)0.801 (4)
H27D0.57410.69240.24420.072*0.801 (4)
H27E0.57950.77790.26580.072*0.801 (4)
H27F0.50200.73690.25610.072*0.801 (4)
C24D0.55810 (9)0.67259 (11)0.29583 (4)0.0360 (3)0.199 (4)
C25D0.6210 (7)0.6598 (7)0.3288 (3)0.057 (3)0.199 (4)
H25G0.65070.71090.33130.086*0.199 (4)
H25H0.65210.61150.32430.086*0.199 (4)
H25I0.59630.64970.34980.086*0.199 (4)
C26D0.5099 (11)0.7322 (13)0.2997 (6)0.105 (6)*0.199 (4)
H26G0.46560.71890.28600.157*0.199 (4)
H26H0.52940.78630.29230.157*0.199 (4)
H26I0.49890.73580.32370.157*0.199 (4)
C27D0.6096 (7)0.6793 (8)0.2668 (3)0.064 (3)*0.199 (4)
H27G0.58140.68370.24520.097*0.199 (4)
H27H0.64040.62890.26660.097*0.199 (4)
H27I0.64010.72950.27010.097*0.199 (4)
C28B0.48641 (8)0.56038 (10)0.26153 (4)0.0297 (3)
H28B0.48940.59560.24220.036*
C29B0.44983 (8)0.48337 (10)0.25797 (3)0.0270 (3)
C30B0.41976 (9)0.45435 (10)0.22287 (4)0.0319 (3)
C31B0.36267 (12)0.38571 (13)0.22561 (5)0.0498 (5)
H31D0.32400.40610.23950.075*
H31E0.38500.33540.23620.075*
H31F0.34230.37140.20290.075*
C32B0.48378 (11)0.41841 (14)0.20413 (4)0.0489 (5)
H32D0.46640.39770.18180.073*
H32E0.50590.37180.21730.073*
H32F0.51990.46290.20140.073*
C33B0.38585 (11)0.52847 (11)0.20266 (4)0.0408 (4)
H33D0.34880.55530.21590.061*
H33E0.36360.50770.18120.061*
H33F0.42350.56980.19800.061*
C34B0.44492 (8)0.43221 (9)0.28637 (4)0.0263 (3)
H34B0.41970.38000.28490.032*
C35B0.17072 (8)0.43231 (10)0.36569 (3)0.0258 (3)
C36B0.11648 (8)0.37749 (10)0.35517 (3)0.0276 (3)
H36B0.12540.33440.33920.033*
C37B0.04821 (8)0.38584 (11)0.36820 (4)0.0317 (3)
C38B0.01183 (9)0.32524 (13)0.35537 (4)0.0398 (4)
C39B0.08502 (10)0.34739 (18)0.36965 (6)0.0624 (7)
H39G0.08120.34320.39450.094*
H39H0.12210.30800.36060.094*
H39I0.09860.40510.36300.094*
C40B0.02099 (10)0.33130 (16)0.31658 (4)0.0533 (5)
H40G0.03110.38990.31000.080*
H40H0.06140.29530.30840.080*
H40I0.02360.31250.30660.080*
C41B0.00950 (10)0.23486 (14)0.36535 (5)0.0501 (5)
H41G0.01390.23020.39010.075*
H41H0.05600.22090.35590.075*
H41I0.02780.19560.35640.075*
C42B0.03805 (8)0.44858 (12)0.39217 (4)0.0345 (3)
H42B0.00840.45460.40110.041*
C43B0.09347 (9)0.50293 (11)0.40349 (4)0.0325 (3)
C44B0.08155 (10)0.57168 (12)0.43013 (4)0.0399 (4)0.828 (4)
C45B0.00561 (16)0.5647 (2)0.44420 (9)0.0682 (10)0.828 (4)
H45G0.03130.57350.42580.102*0.828 (4)
H45H0.00030.60760.46180.102*0.828 (4)
H45I0.00050.50850.45400.102*0.828 (4)
C46B0.09038 (18)0.65706 (15)0.41436 (6)0.0568 (8)0.828 (4)
H46G0.13990.66300.40700.085*0.828 (4)
H46H0.08090.70100.43110.085*0.828 (4)
H46I0.05600.66290.39470.085*0.828 (4)
C47B0.13748 (15)0.56001 (16)0.45984 (5)0.0489 (6)0.828 (4)
H47G0.18630.56690.45170.073*0.828 (4)
H47H0.13260.50340.46940.073*0.828 (4)
H47I0.12930.60230.47730.073*0.828 (4)
C44D0.08155 (10)0.57168 (12)0.43013 (4)0.0399 (4)0.172 (4)
C45D0.0218 (10)0.6420 (9)0.4154 (4)0.073 (5)0.172 (4)
H45J0.02080.61290.40530.109*0.172 (4)
H45K0.04360.67690.39810.109*0.172 (4)
H45L0.00730.67800.43400.109*0.172 (4)
C46D0.1501 (9)0.6337 (12)0.4395 (4)0.085 (6)0.172 (4)
H46J0.19040.60050.44960.127*0.172 (4)
H46K0.13580.67670.45570.127*0.172 (4)
H46L0.16520.66140.41880.127*0.172 (4)
C47D0.0567 (13)0.5434 (10)0.4624 (4)0.080 (6)0.172 (4)
H47J0.09200.50380.47280.120*0.172 (4)
H47K0.00980.51500.45870.120*0.172 (4)
H47L0.05140.59200.47740.120*0.172 (4)
C48B0.16104 (8)0.49488 (10)0.38948 (4)0.0294 (3)
H48B0.19970.53180.39620.035*
C49B0.31608 (8)0.32787 (10)0.49899 (3)0.0270 (3)
C50B0.32876 (8)0.25091 (10)0.51467 (4)0.0290 (3)
H50B0.33800.20190.50170.035*
C51B0.32764 (8)0.24702 (10)0.54994 (4)0.0313 (3)
C52B0.33858 (10)0.16366 (11)0.56920 (4)0.0385 (4)
C53B0.26949 (13)0.14339 (15)0.58758 (5)0.0589 (6)
H53D0.22830.13940.57100.088*
H53E0.26050.18830.60390.088*
H53F0.27560.08950.59960.088*
C54B0.40305 (13)0.17163 (14)0.59514 (5)0.0558 (5)
H54D0.44690.18500.58330.084*
H54E0.40990.11820.60740.084*
H54F0.39350.21680.61130.084*
C55B0.35358 (13)0.09045 (12)0.54540 (5)0.0527 (5)
H55D0.39760.10220.53350.079*
H55E0.31260.08370.52880.079*
H55F0.36010.03840.55860.079*
C56B0.31424 (9)0.32095 (11)0.56768 (4)0.0351 (3)
H56B0.31390.31840.59170.042*
C57B0.30132 (9)0.39841 (11)0.55181 (4)0.0340 (3)
C58B0.28413 (11)0.47920 (12)0.57138 (4)0.0438 (4)0.809 (4)
C59B0.2886 (3)0.4655 (2)0.60968 (7)0.0890 (15)0.809 (4)
H59G0.33760.44710.61700.134*0.809 (4)
H59H0.25370.42200.61560.134*0.809 (4)
H59I0.27740.51840.62110.134*0.809 (4)
C60B0.20934 (16)0.5100 (2)0.55992 (9)0.0770 (12)0.809 (4)
H60G0.20760.52110.53550.116*0.809 (4)
H60H0.19840.56200.57210.116*0.809 (4)
H60I0.17350.46670.56480.116*0.809 (4)
C61B0.33951 (17)0.54803 (17)0.56392 (8)0.0625 (9)0.809 (4)
H61G0.38850.52730.56990.094*0.809 (4)
H61H0.33000.59840.57740.094*0.809 (4)
H61I0.33540.56230.53970.094*0.809 (4)
C58D0.28413 (11)0.47920 (12)0.57138 (4)0.0438 (4)0.191 (4)
C59D0.2228 (8)0.4572 (10)0.5964 (4)0.072 (4)*0.191 (4)
H59J0.21210.50730.60990.107*0.191 (4)
H59K0.23950.41150.61160.107*0.191 (4)
H59L0.17900.43940.58330.107*0.191 (4)
C61D0.3518 (9)0.5047 (11)0.5946 (4)0.086 (5)*0.191 (4)
H61J0.33810.54870.61050.129*0.191 (4)
H61K0.38980.52610.58060.129*0.191 (4)
H61L0.36970.45520.60740.129*0.191 (4)
C60D0.2627 (12)0.5522 (13)0.5494 (5)0.106 (6)*0.191 (4)
H60J0.24850.59950.56360.159*0.191 (4)
H60K0.22170.53600.53400.159*0.191 (4)
H60L0.30360.56910.53620.159*0.191 (4)
C62B0.30251 (8)0.40060 (10)0.51637 (4)0.0310 (3)
H62B0.29400.45210.50450.037*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1A0.0192 (4)0.0344 (5)0.0196 (4)0.0024 (4)0.0008 (3)0.0048 (4)
O2A0.0191 (4)0.0324 (5)0.0197 (4)0.0004 (4)0.0020 (3)0.0058 (4)
O3A0.0187 (5)0.0358 (5)0.0208 (4)0.0023 (4)0.0003 (3)0.0053 (4)
O4A0.0188 (4)0.0373 (5)0.0184 (4)0.0003 (4)0.0015 (3)0.0046 (4)
N1A0.0200 (5)0.0250 (5)0.0199 (5)0.0001 (4)0.0005 (4)0.0012 (4)
N2A0.0200 (5)0.0262 (5)0.0196 (5)0.0003 (4)0.0000 (4)0.0024 (4)
N3A0.0199 (5)0.0231 (5)0.0201 (5)0.0011 (4)0.0003 (4)0.0004 (4)
N4A0.0196 (5)0.0223 (5)0.0185 (5)0.0009 (4)0.0009 (4)0.0005 (4)
C1A0.0209 (6)0.0230 (6)0.0193 (6)0.0009 (5)0.0019 (5)0.0006 (5)
C2A0.0213 (6)0.0212 (6)0.0189 (6)0.0012 (5)0.0000 (5)0.0010 (5)
C3A0.0201 (6)0.0197 (6)0.0185 (6)0.0021 (5)0.0025 (4)0.0004 (5)
C4A0.0225 (6)0.0209 (6)0.0183 (6)0.0018 (5)0.0012 (5)0.0000 (5)
C5A0.0200 (6)0.0209 (6)0.0187 (6)0.0014 (5)0.0005 (5)0.0000 (5)
C6A0.0205 (6)0.0194 (6)0.0189 (6)0.0016 (5)0.0001 (5)0.0008 (5)
C7A0.0192 (6)0.0297 (7)0.0188 (6)0.0007 (5)0.0028 (5)0.0037 (5)
C8A0.0244 (7)0.0283 (7)0.0223 (6)0.0020 (5)0.0009 (5)0.0022 (5)
C9A0.0260 (7)0.0248 (7)0.0244 (6)0.0007 (5)0.0030 (5)0.0011 (5)
C10A0.0402 (9)0.0275 (7)0.0283 (7)0.0086 (6)0.0030 (6)0.0019 (6)
C11A0.0744 (16)0.0656 (14)0.0768 (15)0.0464 (13)0.0305 (13)0.0304 (12)
C12A0.0777 (14)0.0319 (8)0.0363 (9)0.0172 (9)0.0194 (9)0.0024 (7)
C13A0.0721 (14)0.0250 (8)0.0666 (13)0.0053 (9)0.0294 (11)0.0009 (8)
C14A0.0273 (7)0.0269 (7)0.0199 (6)0.0001 (6)0.0030 (5)0.0022 (5)
C15A0.0218 (6)0.0256 (6)0.0218 (6)0.0017 (5)0.0029 (5)0.0012 (5)
C16A0.0291 (7)0.0287 (7)0.0231 (6)0.0024 (6)0.0010 (5)0.0026 (5)
C17A0.0415 (9)0.0364 (8)0.0449 (9)0.0045 (7)0.0067 (7)0.0138 (7)
C18A0.0529 (10)0.0438 (9)0.0229 (7)0.0091 (8)0.0015 (7)0.0028 (6)
C19A0.0337 (8)0.0461 (9)0.0304 (7)0.0089 (7)0.0006 (6)0.0047 (7)
C20A0.0202 (6)0.0236 (6)0.0249 (6)0.0010 (5)0.0023 (5)0.0019 (5)
C21A0.0202 (6)0.0304 (7)0.0226 (6)0.0019 (5)0.0033 (5)0.0084 (5)
C22A0.0254 (7)0.0313 (7)0.0232 (6)0.0018 (6)0.0017 (5)0.0065 (5)
C23A0.0295 (7)0.0338 (7)0.0255 (7)0.0060 (6)0.0057 (5)0.0080 (6)
C24A0.0367 (8)0.0451 (9)0.0286 (7)0.0077 (7)0.0109 (6)0.0036 (7)
C25A0.0561 (12)0.0646 (13)0.0496 (11)0.0190 (11)0.0088 (9)0.0082 (10)
C26A0.0516 (12)0.0915 (17)0.0366 (9)0.0008 (12)0.0093 (8)0.0186 (10)
C27A0.105 (2)0.0616 (13)0.0338 (9)0.0009 (13)0.0267 (11)0.0055 (9)
C28A0.0227 (7)0.0376 (8)0.0325 (7)0.0047 (6)0.0087 (5)0.0123 (6)
C29A0.0216 (7)0.0321 (7)0.0304 (7)0.0011 (6)0.0020 (5)0.0116 (6)
C30A0.0209 (7)0.0411 (8)0.0387 (8)0.0049 (6)0.0014 (6)0.0100 (7)
C31A0.0216 (8)0.0693 (13)0.0502 (10)0.0040 (8)0.0030 (7)0.0121 (9)
C32A0.0321 (9)0.0405 (10)0.0743 (13)0.0092 (8)0.0012 (8)0.0089 (9)
C33A0.0330 (8)0.0599 (11)0.0364 (8)0.0121 (8)0.0039 (7)0.0067 (8)
C34A0.0224 (7)0.0304 (7)0.0241 (6)0.0003 (5)0.0025 (5)0.0073 (5)
C35A0.0196 (6)0.0249 (6)0.0250 (6)0.0011 (5)0.0014 (5)0.0041 (5)
C36A0.0255 (7)0.0269 (7)0.0274 (7)0.0006 (6)0.0011 (5)0.0007 (5)
C37A0.0304 (8)0.0287 (7)0.0370 (8)0.0014 (6)0.0093 (6)0.0030 (6)
C38A0.0381 (9)0.0471 (10)0.0438 (9)0.0079 (8)0.0105 (7)0.0123 (8)
C39A0.061 (2)0.0478 (18)0.0343 (15)0.0134 (16)0.0040 (13)0.0112 (13)
C40A0.058 (2)0.0455 (17)0.0446 (17)0.0104 (15)0.0247 (15)0.0074 (14)
C41A0.064 (2)0.0401 (17)0.0398 (16)0.0239 (17)0.0077 (15)0.0015 (13)
C38C0.0381 (9)0.0471 (10)0.0438 (9)0.0079 (8)0.0105 (7)0.0123 (8)
C39C0.062 (3)0.035 (2)0.0290 (19)0.0020 (19)0.0084 (18)0.0070 (16)
C40C0.054 (3)0.042 (2)0.0268 (18)0.014 (2)0.0110 (17)0.0084 (16)
C41C0.042 (3)0.060 (3)0.046 (2)0.017 (2)0.010 (2)0.010 (2)
C42A0.0206 (7)0.0323 (8)0.0490 (9)0.0008 (6)0.0076 (6)0.0018 (7)
C43A0.0218 (7)0.0260 (7)0.0401 (8)0.0017 (6)0.0024 (6)0.0008 (6)
C44A0.0236 (7)0.0371 (8)0.0495 (9)0.0051 (6)0.0061 (7)0.0022 (7)
C45A0.044 (2)0.072 (3)0.048 (2)0.035 (2)0.0093 (17)0.014 (2)
C46A0.0403 (19)0.045 (2)0.0408 (18)0.0052 (16)0.0136 (15)0.0108 (15)
C47A0.0304 (17)0.053 (2)0.0352 (17)0.0026 (15)0.0093 (13)0.0041 (15)
C44C0.0236 (7)0.0371 (8)0.0495 (9)0.0051 (6)0.0061 (7)0.0022 (7)
C45C0.0233 (17)0.057 (2)0.096 (3)0.0034 (16)0.0156 (18)0.027 (2)
C46C0.0321 (16)0.0397 (18)0.0466 (18)0.0060 (14)0.0019 (13)0.0104 (14)
C47C0.050 (2)0.060 (2)0.050 (2)0.0133 (19)0.0296 (18)0.0114 (18)
C48A0.0231 (7)0.0247 (6)0.0279 (7)0.0003 (5)0.0002 (5)0.0005 (5)
C49A0.0192 (6)0.0340 (7)0.0192 (6)0.0009 (5)0.0015 (5)0.0056 (5)
C50A0.0228 (7)0.0327 (7)0.0211 (6)0.0031 (6)0.0005 (5)0.0010 (5)
C51A0.0240 (7)0.0372 (8)0.0218 (6)0.0019 (6)0.0019 (5)0.0003 (6)
C52A0.0249 (7)0.0438 (9)0.0260 (7)0.0043 (6)0.0042 (5)0.0067 (6)
C53A0.0278 (9)0.0831 (15)0.0562 (11)0.0023 (9)0.0073 (8)0.0369 (11)
C54A0.0572 (12)0.0418 (10)0.0525 (11)0.0006 (9)0.0227 (9)0.0101 (8)
C55A0.0609 (12)0.0663 (13)0.0252 (8)0.0023 (10)0.0004 (8)0.0078 (8)
C56A0.0293 (8)0.0431 (9)0.0347 (8)0.0116 (7)0.0132 (6)0.0053 (7)
C57A0.0370 (9)0.0385 (8)0.0381 (8)0.0128 (7)0.0136 (7)0.0073 (7)
C58A0.0725 (16)0.0599 (13)0.0948 (18)0.0411 (12)0.0554 (14)0.0412 (13)
C59A0.074 (4)0.031 (2)0.047 (3)0.011 (2)0.031 (3)0.0011 (19)
C60A0.036 (2)0.042 (3)0.095 (6)0.007 (2)0.005 (3)0.015 (3)
C61A0.0682 (14)0.0398 (10)0.0534 (11)0.0202 (10)0.0210 (10)0.0132 (8)
C58C0.0725 (16)0.0599 (13)0.0948 (18)0.0411 (12)0.0554 (14)0.0412 (13)
C59C0.102 (6)0.054 (3)0.065 (3)0.038 (3)0.039 (4)0.006 (3)
C60C0.038 (2)0.064 (3)0.078 (4)0.020 (2)0.002 (2)0.029 (3)
C61C0.0682 (14)0.0398 (10)0.0534 (11)0.0202 (10)0.0210 (10)0.0132 (8)
C62A0.0298 (7)0.0328 (7)0.0270 (7)0.0024 (6)0.0067 (6)0.0018 (6)
O1B0.0300 (5)0.0315 (5)0.0174 (4)0.0078 (4)0.0022 (4)0.0010 (4)
O2B0.0225 (5)0.0396 (6)0.0220 (4)0.0039 (4)0.0023 (4)0.0100 (4)
O3B0.0202 (5)0.0388 (5)0.0201 (4)0.0018 (4)0.0004 (3)0.0034 (4)
O4B0.0247 (5)0.0406 (6)0.0171 (4)0.0021 (4)0.0007 (4)0.0020 (4)
N1B0.0269 (6)0.0248 (5)0.0181 (5)0.0022 (5)0.0018 (4)0.0001 (4)
N2B0.0243 (6)0.0236 (5)0.0191 (5)0.0014 (4)0.0014 (4)0.0002 (4)
N3B0.0223 (6)0.0273 (6)0.0203 (5)0.0006 (5)0.0001 (4)0.0017 (4)
N4B0.0224 (5)0.0254 (5)0.0199 (5)0.0028 (4)0.0008 (4)0.0012 (4)
C1B0.0256 (7)0.0219 (6)0.0193 (6)0.0010 (5)0.0032 (5)0.0022 (5)
C2B0.0232 (6)0.0247 (6)0.0193 (6)0.0002 (5)0.0002 (5)0.0001 (5)
C3B0.0222 (6)0.0243 (6)0.0196 (6)0.0006 (5)0.0021 (5)0.0017 (5)
C4B0.0255 (7)0.0220 (6)0.0198 (6)0.0048 (5)0.0002 (5)0.0013 (5)
C5B0.0247 (7)0.0204 (6)0.0185 (6)0.0010 (5)0.0016 (5)0.0014 (5)
C6B0.0247 (6)0.0204 (6)0.0182 (6)0.0039 (5)0.0008 (5)0.0014 (5)
C7B0.0251 (7)0.0309 (7)0.0181 (6)0.0005 (6)0.0016 (5)0.0009 (5)
C8B0.0316 (7)0.0275 (7)0.0220 (6)0.0004 (6)0.0037 (5)0.0019 (5)
C9B0.0331 (7)0.0284 (7)0.0219 (6)0.0017 (6)0.0042 (5)0.0025 (5)
C10B0.0480 (9)0.0281 (7)0.0246 (7)0.0015 (7)0.0104 (6)0.0042 (6)
C11B0.0601 (13)0.0423 (10)0.0544 (11)0.0126 (9)0.0084 (9)0.0115 (9)
C12B0.113 (2)0.0365 (9)0.0284 (8)0.0043 (11)0.0168 (10)0.0054 (7)
C13B0.0706 (14)0.0353 (9)0.0469 (10)0.0112 (9)0.0171 (9)0.0109 (8)
C14B0.0327 (7)0.0312 (7)0.0189 (6)0.0036 (6)0.0053 (5)0.0015 (5)
C15B0.0254 (7)0.0281 (7)0.0224 (6)0.0043 (5)0.0019 (5)0.0009 (5)
C16B0.0360 (8)0.0288 (7)0.0220 (6)0.0037 (6)0.0050 (6)0.0031 (5)
C17B0.0438 (10)0.0345 (8)0.0469 (9)0.0060 (7)0.0170 (8)0.0041 (7)
C18B0.0672 (13)0.0397 (9)0.0307 (8)0.0019 (9)0.0105 (8)0.0054 (7)
C19B0.0479 (10)0.0295 (7)0.0302 (7)0.0019 (7)0.0089 (7)0.0060 (6)
C20B0.0254 (7)0.0264 (7)0.0224 (6)0.0001 (5)0.0011 (5)0.0015 (5)
C21B0.0218 (6)0.0354 (7)0.0222 (6)0.0046 (6)0.0038 (5)0.0080 (6)
C22B0.0214 (6)0.0429 (8)0.0223 (6)0.0015 (6)0.0003 (5)0.0020 (6)
C23B0.0255 (7)0.0372 (8)0.0279 (7)0.0022 (6)0.0035 (5)0.0041 (6)
C24B0.0321 (8)0.0429 (9)0.0329 (8)0.0100 (7)0.0012 (6)0.0028 (7)
C25B0.0313 (12)0.0498 (15)0.095 (3)0.0092 (11)0.0182 (13)0.0156 (15)
C26B0.0592 (15)0.0327 (11)0.0455 (13)0.0127 (10)0.0139 (11)0.0015 (9)
C27B0.0635 (16)0.0442 (13)0.0349 (11)0.0216 (12)0.0013 (10)0.0106 (9)
C24D0.0321 (8)0.0429 (9)0.0329 (8)0.0100 (7)0.0012 (6)0.0028 (7)
C25D0.076 (8)0.063 (7)0.032 (5)0.039 (6)0.003 (5)0.005 (5)
C28B0.0305 (7)0.0342 (7)0.0245 (7)0.0007 (6)0.0023 (5)0.0076 (6)
C29B0.0256 (7)0.0328 (7)0.0224 (6)0.0029 (6)0.0002 (5)0.0039 (6)
C30B0.0393 (8)0.0325 (8)0.0233 (7)0.0038 (7)0.0046 (6)0.0040 (6)
C31B0.0624 (12)0.0484 (10)0.0364 (9)0.0138 (9)0.0195 (8)0.0053 (8)
C32B0.0573 (12)0.0579 (11)0.0308 (8)0.0199 (10)0.0040 (8)0.0060 (8)
C33B0.0558 (11)0.0369 (8)0.0282 (7)0.0086 (8)0.0124 (7)0.0027 (6)
C34B0.0235 (7)0.0294 (7)0.0262 (7)0.0029 (6)0.0017 (5)0.0048 (6)
C35B0.0217 (6)0.0353 (7)0.0205 (6)0.0035 (6)0.0008 (5)0.0049 (5)
C36B0.0240 (7)0.0381 (8)0.0206 (6)0.0022 (6)0.0006 (5)0.0002 (6)
C37B0.0225 (7)0.0486 (9)0.0238 (7)0.0001 (6)0.0008 (5)0.0001 (6)
C38B0.0222 (7)0.0656 (11)0.0318 (8)0.0053 (7)0.0024 (6)0.0080 (8)
C39B0.0234 (8)0.1078 (19)0.0563 (12)0.0105 (10)0.0054 (8)0.0287 (12)
C40B0.0349 (9)0.0915 (16)0.0328 (9)0.0118 (10)0.0043 (7)0.0106 (9)
C41B0.0361 (9)0.0612 (12)0.0532 (11)0.0174 (9)0.0049 (8)0.0025 (9)
C42B0.0236 (7)0.0535 (10)0.0266 (7)0.0049 (7)0.0035 (5)0.0013 (7)
C43B0.0320 (8)0.0413 (8)0.0241 (7)0.0057 (7)0.0015 (6)0.0014 (6)
C44B0.0398 (9)0.0464 (10)0.0340 (8)0.0030 (8)0.0068 (7)0.0089 (7)
C45B0.0513 (16)0.084 (2)0.072 (2)0.0082 (15)0.0264 (14)0.0470 (18)
C46B0.086 (2)0.0396 (12)0.0457 (13)0.0121 (13)0.0065 (13)0.0071 (10)
C47B0.0629 (15)0.0530 (14)0.0302 (10)0.0036 (12)0.0019 (10)0.0131 (9)
C44D0.0398 (9)0.0464 (10)0.0340 (8)0.0030 (8)0.0068 (7)0.0089 (7)
C45D0.090 (12)0.055 (8)0.073 (9)0.026 (8)0.005 (8)0.015 (7)
C46D0.077 (11)0.099 (13)0.079 (11)0.018 (9)0.013 (8)0.051 (10)
C47D0.133 (18)0.056 (8)0.054 (8)0.004 (10)0.043 (10)0.015 (7)
C48B0.0288 (7)0.0349 (8)0.0244 (6)0.0004 (6)0.0004 (5)0.0012 (6)
C49B0.0235 (7)0.0395 (8)0.0180 (6)0.0053 (6)0.0006 (5)0.0013 (5)
C50B0.0292 (7)0.0356 (8)0.0222 (7)0.0064 (6)0.0002 (5)0.0000 (6)
C51B0.0322 (8)0.0389 (8)0.0225 (7)0.0098 (6)0.0007 (5)0.0043 (6)
C52B0.0485 (10)0.0412 (9)0.0251 (7)0.0111 (8)0.0033 (7)0.0080 (6)
C53B0.0665 (14)0.0653 (13)0.0455 (10)0.0150 (11)0.0099 (10)0.0243 (10)
C54B0.0679 (14)0.0505 (11)0.0463 (10)0.0078 (10)0.0224 (10)0.0137 (9)
C55B0.0824 (15)0.0367 (9)0.0387 (9)0.0056 (10)0.0010 (9)0.0095 (8)
C56B0.0397 (8)0.0479 (9)0.0179 (6)0.0088 (7)0.0016 (6)0.0002 (6)
C57B0.0363 (8)0.0420 (9)0.0239 (7)0.0054 (7)0.0025 (6)0.0029 (6)
C58B0.0535 (11)0.0476 (10)0.0307 (8)0.0003 (9)0.0072 (7)0.0082 (7)
C59B0.172 (5)0.0635 (19)0.0328 (13)0.003 (2)0.0167 (18)0.0167 (13)
C60B0.0482 (16)0.092 (2)0.091 (2)0.0112 (16)0.0064 (15)0.053 (2)
C61B0.0620 (17)0.0447 (14)0.082 (2)0.0083 (12)0.0168 (15)0.0245 (14)
C58D0.0535 (11)0.0476 (10)0.0307 (8)0.0003 (9)0.0072 (7)0.0082 (7)
C62B0.0321 (8)0.0360 (8)0.0250 (7)0.0029 (6)0.0026 (6)0.0018 (6)
Geometric parameters (Å, º) top
O1A—C1A1.3557 (15)O1B—C1B1.3572 (16)
O1A—C7A1.4071 (15)O1B—C7B1.4053 (15)
O2A—C2A1.3417 (15)O2B—C2B1.3404 (16)
O2A—C21A1.4110 (15)O2B—C21B1.4247 (16)
O3A—C3A1.3467 (15)O3B—C3B1.3520 (16)
O3A—C35A1.4005 (16)O3B—C35B1.4086 (16)
O4A—C4A1.3355 (15)O4B—C4B1.3398 (17)
O4A—C49A1.4128 (15)O4B—C49B1.4121 (15)
N1A—C4A1.3025 (17)N1B—C4B1.3021 (18)
N1A—C1A1.3638 (16)N1B—C1B1.3537 (18)
N2A—C1A1.2988 (17)N2B—C1B1.3095 (17)
N2A—C5A1.3685 (16)N2B—C5B1.3649 (17)
N3A—C2A1.3101 (17)N3B—C2B1.3037 (18)
N3A—C3A1.3537 (16)N3B—C3B1.3574 (17)
N4A—C3A1.3104 (17)N4B—C3B1.3027 (17)
N4A—C6A1.3579 (16)N4B—C6B1.3662 (17)
C2A—C5A1.4300 (18)C2B—C5B1.4404 (17)
C4A—C6A1.4399 (18)C4B—C6B1.4313 (17)
C5A—C6A1.3907 (17)C5B—C6B1.3954 (18)
C7A—C20A1.3803 (19)C7B—C8B1.376 (2)
C7A—C8A1.3808 (19)C7B—C20B1.386 (2)
C8A—C9A1.3916 (19)C8B—C9B1.4076 (18)
C8A—H8AA0.9500C8B—H8BA0.9500
C9A—C14A1.393 (2)C9B—C14B1.390 (2)
C9A—C10A1.5319 (19)C9B—C10B1.541 (2)
C10A—C13A1.521 (3)C10B—C12B1.525 (2)
C10A—C11A1.525 (3)C10B—C13B1.534 (2)
C10A—C12A1.526 (2)C10B—C11B1.539 (3)
C11A—H11A0.9800C11B—H11D0.9800
C11A—H11B0.9800C11B—H11E0.9800
C11A—H11C0.9800C11B—H11F0.9800
C12A—H12A0.9800C12B—H12D0.9800
C12A—H12B0.9800C12B—H12E0.9800
C12A—H12C0.9800C12B—H12F0.9800
C13A—H13A0.9800C13B—H13D0.9800
C13A—H13B0.9800C13B—H13E0.9800
C13A—H13C0.9800C13B—H13F0.9800
C14A—C15A1.3951 (19)C14B—C15B1.403 (2)
C14A—H14A0.9500C14B—H14B0.9500
C15A—C20A1.3982 (18)C15B—C20B1.3838 (18)
C15A—C16A1.5293 (18)C15B—C16B1.5325 (19)
C16A—C17A1.525 (2)C16B—C19B1.532 (2)
C16A—C19A1.535 (2)C16B—C18B1.532 (2)
C16A—C18A1.537 (2)C16B—C17B1.537 (2)
C17A—H17A0.9800C17B—H17D0.9800
C17A—H17B0.9800C17B—H17E0.9800
C17A—H17C0.9800C17B—H17F0.9800
C18A—H18A0.9800C18B—H18D0.9800
C18A—H18B0.9800C18B—H18E0.9800
C18A—H18C0.9800C18B—H18F0.9800
C19A—H19A0.9800C19B—H19D0.9800
C19A—H19B0.9800C19B—H19E0.9800
C19A—H19C0.9800C19B—H19F0.9800
C20A—H20A0.9500C20B—H20B0.9500
C21A—C34A1.378 (2)C21B—C22B1.371 (2)
C21A—C22A1.384 (2)C21B—C34B1.382 (2)
C22A—C23A1.396 (2)C22B—C23B1.402 (2)
C22A—H22A0.9500C22B—H22B0.9500
C23A—C28A1.401 (2)C23B—C28B1.391 (2)
C23A—C24A1.539 (2)C23B—C24B1.535 (2)
C24A—C27A1.520 (3)C23B—C24D1.535 (2)
C24A—C26A1.530 (3)C24B—C25B1.497 (3)
C24A—C25A1.534 (3)C24B—C26B1.541 (3)
C25A—H25A0.9800C24B—C27B1.555 (3)
C25A—H25B0.9800C25B—H25D0.9800
C25A—H25C0.9800C25B—H25E0.9800
C26A—H26A0.9800C25B—H25F0.9800
C26A—H26B0.9800C26B—H26D0.9800
C26A—H26C0.9800C26B—H26E0.9800
C27A—H27A0.9800C26B—H26F0.9800
C27A—H27B0.9800C27B—H27D0.9800
C27A—H27C0.9800C27B—H27E0.9800
C28A—C29A1.394 (2)C27B—H27F0.9800
C28A—H28A0.9500C24D—C26D1.31 (2)
C29A—C34A1.4004 (19)C24D—C27D1.532 (12)
C29A—C30A1.536 (2)C24D—C25D1.711 (11)
C30A—C31A1.531 (2)C25D—H25G0.9800
C30A—C32A1.537 (2)C25D—H25H0.9800
C30A—C33A1.538 (2)C25D—H25I0.9800
C31A—H31A0.9800C26D—H26G0.9800
C31A—H31B0.9800C26D—H26H0.9800
C31A—H31C0.9800C26D—H26I0.9800
C32A—H32A0.9800C27D—H27G0.9800
C32A—H32B0.9800C27D—H27H0.9800
C32A—H32C0.9800C27D—H27I0.9800
C33A—H33A0.9800C28B—C29B1.398 (2)
C33A—H33B0.9800C28B—H28B0.9500
C33A—H33C0.9800C29B—C34B1.3902 (19)
C34A—H34A0.9500C29B—C30B1.5351 (19)
C35A—C48A1.3812 (19)C30B—C31B1.523 (2)
C35A—C36A1.3849 (19)C30B—C33B1.534 (2)
C36A—C37A1.392 (2)C30B—C32B1.538 (2)
C36A—H36A0.9500C31B—H31D0.9800
C37A—C42A1.398 (2)C31B—H31E0.9800
C37A—C38A1.535 (2)C31B—H31F0.9800
C37A—C38C1.535 (2)C32B—H32D0.9800
C38A—C41A1.432 (3)C32B—H32E0.9800
C38A—C39A1.577 (4)C32B—H32F0.9800
C38A—C40A1.637 (4)C33B—H33D0.9800
C39A—H39A0.9800C33B—H33E0.9800
C39A—H39B0.9800C33B—H33F0.9800
C39A—H39C0.9800C34B—H34B0.9500
C40A—H40A0.9800C35B—C36B1.374 (2)
C40A—H40B0.9800C35B—C48B1.383 (2)
C40A—H40C0.9800C36B—C37B1.394 (2)
C41A—H41A0.9800C36B—H36B0.9500
C41A—H41B0.9800C37B—C42B1.392 (2)
C41A—H41C0.9800C37B—C38B1.533 (2)
C38C—C40C1.347 (4)C38B—C41B1.531 (3)
C38C—C41C1.591 (5)C38B—C40B1.534 (2)
C38C—C39C1.662 (5)C38B—C39B1.534 (2)
C39C—H39D0.9800C39B—H39G0.9800
C39C—H39E0.9800C39B—H39H0.9800
C39C—H39F0.9800C39B—H39I0.9800
C40C—H40D0.9800C40B—H40G0.9800
C40C—H40E0.9800C40B—H40H0.9800
C40C—H40F0.9800C40B—H40I0.9800
C41C—H41D0.9800C41B—H41G0.9800
C41C—H41E0.9800C41B—H41H0.9800
C41C—H41F0.9800C41B—H41I0.9800
C42A—C43A1.394 (2)C42B—C43B1.394 (2)
C42A—H42A0.9500C42B—H42B0.9500
C43A—C48A1.393 (2)C43B—C48B1.399 (2)
C43A—C44A1.535 (2)C43B—C44B1.538 (2)
C43A—C44C1.535 (2)C43B—C44D1.538 (2)
C44A—C45A1.471 (4)C44B—C46B1.502 (3)
C44A—C46A1.582 (4)C44B—C47B1.532 (3)
C44A—C47A1.605 (4)C44B—C45B1.541 (3)
C45A—H45A0.9800C45B—H45G0.9800
C45A—H45B0.9800C45B—H45H0.9800
C45A—H45C0.9800C45B—H45I0.9800
C46A—H46A0.9800C46B—H46G0.9800
C46A—H46B0.9800C46B—H46H0.9800
C46A—H46C0.9800C46B—H46I0.9800
C47A—H47A0.9800C47B—H47G0.9800
C47A—H47B0.9800C47B—H47H0.9800
C47A—H47C0.9800C47B—H47I0.9800
C44C—C47C1.432 (4)C44D—C47D1.446 (14)
C44C—C45C1.551 (4)C44D—C46D1.630 (16)
C44C—C46C1.568 (4)C44D—C45D1.652 (14)
C45C—H45D0.9800C45D—H45J0.9800
C45C—H45E0.9800C45D—H45K0.9800
C45C—H45F0.9800C45D—H45L0.9800
C46C—H46D0.9800C46D—H46J0.9800
C46C—H46E0.9800C46D—H46K0.9800
C46C—H46F0.9800C46D—H46L0.9800
C47C—H47D0.9800C47D—H47J0.9800
C47C—H47E0.9800C47D—H47K0.9800
C47C—H47F0.9800C47D—H47L0.9800
C48A—H48A0.9500C48B—H48B0.9500
C49A—C50A1.373 (2)C49B—C62B1.371 (2)
C49A—C62A1.377 (2)C49B—C50B1.382 (2)
C50A—C51A1.3998 (19)C50B—C51B1.3944 (19)
C50A—H50A0.9500C50B—H50B0.9500
C51A—C56A1.392 (2)C51B—C56B1.394 (2)
C51A—C52A1.533 (2)C51B—C52B1.532 (2)
C52A—C54A1.527 (2)C52B—C55B1.527 (3)
C52A—C53A1.527 (2)C52B—C54B1.534 (2)
C52A—C55A1.532 (2)C52B—C53B1.536 (3)
C53A—H53A0.9800C53B—H53D0.9800
C53A—H53B0.9800C53B—H53E0.9800
C53A—H53C0.9800C53B—H53F0.9800
C54A—H54A0.9800C54B—H54D0.9800
C54A—H54B0.9800C54B—H54E0.9800
C54A—H54C0.9800C54B—H54F0.9800
C55A—H55A0.9800C55B—H55D0.9800
C55A—H55B0.9800C55B—H55E0.9800
C55A—H55C0.9800C55B—H55F0.9800
C56A—C57A1.398 (2)C56B—C57B1.393 (2)
C56A—H56A0.9500C56B—H56B0.9500
C57A—C62A1.392 (2)C57B—C62B1.400 (2)
C57A—C58A1.530 (2)C57B—C58B1.537 (2)
C57A—C58C1.530 (2)C57B—C58D1.537 (2)
C58A—C60A1.296 (6)C58B—C60B1.512 (4)
C58A—C61A1.526 (3)C58B—C59B1.525 (3)
C58A—C59A1.800 (7)C58B—C61B1.535 (3)
C59A—H59A0.9800C59B—H59G0.9800
C59A—H59B0.9800C59B—H59H0.9800
C59A—H59C0.9800C59B—H59I0.9800
C60A—H60A0.9800C60B—H60G0.9800
C60A—H60B0.9800C60B—H60H0.9800
C60A—H60C0.9800C60B—H60I0.9800
C61A—H61A0.9800C61B—H61G0.9800
C61A—H61B0.9800C61B—H61H0.9800
C61A—H61C0.9800C61B—H61I0.9800
C58C—C59C1.394 (5)C58D—C60D1.49 (2)
C58C—C61C1.526 (3)C58D—C61D1.564 (17)
C58C—C60C1.777 (8)C58D—C59D1.581 (14)
C59C—H59D0.9800C59D—H59J0.9800
C59C—H59E0.9800C59D—H59K0.9800
C59C—H59F0.9800C59D—H59L0.9800
C60C—H60D0.9800C61D—H61J0.9800
C60C—H60E0.9800C61D—H61K0.9800
C60C—H60F0.9800C61D—H61L0.9800
C61C—H61D0.9800C60D—H60J0.9800
C61C—H61E0.9800C60D—H60K0.9800
C61C—H61F0.9800C60D—H60L0.9800
C62A—H62A0.9500C62B—H62B0.9500
C1A—O1A—C7A120.31 (10)C1B—O1B—C7B118.50 (11)
C2A—O2A—C21A120.95 (10)C2B—O2B—C21B118.41 (11)
C3A—O3A—C35A123.29 (10)C3B—O3B—C35B118.98 (10)
C4A—O4A—C49A119.85 (10)C4B—O4B—C49B119.83 (11)
C4A—N1A—C1A115.54 (11)C4B—N1B—C1B116.10 (11)
C1A—N2A—C5A113.77 (11)C1B—N2B—C5B113.53 (12)
C2A—N3A—C3A116.29 (11)C2B—N3B—C3B116.54 (11)
C3A—N4A—C6A113.73 (11)C3B—N4B—C6B113.21 (12)
N2A—C1A—O1A120.74 (11)N2B—C1B—N1B128.86 (13)
N2A—C1A—N1A129.40 (12)N2B—C1B—O1B114.88 (12)
O1A—C1A—N1A109.85 (11)N1B—C1B—O1B116.25 (11)
N3A—C2A—O2A121.62 (12)N3B—C2B—O2B120.91 (12)
N3A—C2A—C5A122.72 (12)N3B—C2B—C5B122.32 (12)
O2A—C2A—C5A115.61 (11)O2B—C2B—C5B116.72 (12)
N4A—C3A—O3A112.88 (11)N4B—C3B—O3B119.87 (12)
N4A—C3A—N3A128.46 (12)N4B—C3B—N3B128.97 (12)
O3A—C3A—N3A118.66 (11)O3B—C3B—N3B111.15 (11)
N1A—C4A—O4A122.25 (12)N1B—C4B—O4B122.07 (12)
N1A—C4A—C6A122.81 (12)N1B—C4B—C6B122.56 (12)
O4A—C4A—C6A114.93 (11)O4B—C4B—C6B115.32 (12)
N2A—C5A—C6A124.06 (12)N2B—C5B—C6B124.00 (12)
N2A—C5A—C2A122.08 (11)N2B—C5B—C2B122.38 (12)
C6A—C5A—C2A113.81 (11)C6B—C5B—C2B113.52 (12)
N4A—C6A—C5A124.96 (12)N4B—C6B—C5B124.97 (12)
N4A—C6A—C4A120.74 (11)N4B—C6B—C4B120.74 (12)
C5A—C6A—C4A114.27 (11)C5B—C6B—C4B114.14 (12)
C20A—C7A—C8A122.50 (12)C8B—C7B—C20B122.77 (12)
C20A—C7A—O1A121.87 (12)C8B—C7B—O1B118.06 (12)
C8A—C7A—O1A115.31 (12)C20B—C7B—O1B118.96 (12)
C7A—C8A—C9A119.44 (13)C7B—C8B—C9B119.15 (13)
C7A—C8A—H8AA120.3C7B—C8B—H8BA120.4
C9A—C8A—H8AA120.3C9B—C8B—H8BA120.4
C8A—C9A—C14A118.18 (13)C14B—C9B—C8B117.84 (13)
C8A—C9A—C10A119.82 (13)C14B—C9B—C10B122.30 (12)
C14A—C9A—C10A121.94 (12)C8B—C9B—C10B119.84 (13)
C13A—C10A—C11A109.26 (18)C12B—C10B—C13B108.13 (15)
C13A—C10A—C12A109.51 (15)C12B—C10B—C11B108.31 (16)
C11A—C10A—C12A107.54 (17)C13B—C10B—C11B107.37 (16)
C13A—C10A—C9A107.97 (13)C12B—C10B—C9B113.05 (14)
C11A—C10A—C9A110.76 (14)C13B—C10B—C9B111.03 (13)
C12A—C10A—C9A111.77 (13)C11B—C10B—C9B108.76 (14)
C10A—C11A—H11A109.5C10B—C11B—H11D109.5
C10A—C11A—H11B109.5C10B—C11B—H11E109.5
H11A—C11A—H11B109.5H11D—C11B—H11E109.5
C10A—C11A—H11C109.5C10B—C11B—H11F109.5
H11A—C11A—H11C109.5H11D—C11B—H11F109.5
H11B—C11A—H11C109.5H11E—C11B—H11F109.5
C10A—C12A—H12A109.5C10B—C12B—H12D109.5
C10A—C12A—H12B109.5C10B—C12B—H12E109.5
H12A—C12A—H12B109.5H12D—C12B—H12E109.5
C10A—C12A—H12C109.5C10B—C12B—H12F109.5
H12A—C12A—H12C109.5H12D—C12B—H12F109.5
H12B—C12A—H12C109.5H12E—C12B—H12F109.5
C10A—C13A—H13A109.5C10B—C13B—H13D109.5
C10A—C13A—H13B109.5C10B—C13B—H13E109.5
H13A—C13A—H13B109.5H13D—C13B—H13E109.5
C10A—C13A—H13C109.5C10B—C13B—H13F109.5
H13A—C13A—H13C109.5H13D—C13B—H13F109.5
H13B—C13A—H13C109.5H13E—C13B—H13F109.5
C9A—C14A—C15A122.55 (12)C9B—C14B—C15B122.66 (12)
C9A—C14A—H14A118.7C9B—C14B—H14B118.7
C15A—C14A—H14A118.7C15B—C14B—H14B118.7
C14A—C15A—C20A118.24 (12)C20B—C15B—C14B118.42 (13)
C14A—C15A—C16A121.87 (12)C20B—C15B—C16B121.27 (13)
C20A—C15A—C16A119.82 (12)C14B—C15B—C16B120.27 (12)
C17A—C16A—C15A108.30 (12)C19B—C16B—C18B108.25 (14)
C17A—C16A—C19A110.29 (13)C19B—C16B—C15B112.07 (11)
C15A—C16A—C19A110.49 (12)C18B—C16B—C15B110.16 (13)
C17A—C16A—C18A108.37 (13)C19B—C16B—C17B108.58 (13)
C15A—C16A—C18A112.08 (12)C18B—C16B—C17B109.33 (14)
C19A—C16A—C18A107.30 (13)C15B—C16B—C17B108.41 (13)
C16A—C17A—H17A109.5C16B—C17B—H17D109.5
C16A—C17A—H17B109.5C16B—C17B—H17E109.5
H17A—C17A—H17B109.5H17D—C17B—H17E109.5
C16A—C17A—H17C109.5C16B—C17B—H17F109.5
H17A—C17A—H17C109.5H17D—C17B—H17F109.5
H17B—C17A—H17C109.5H17E—C17B—H17F109.5
C16A—C18A—H18A109.5C16B—C18B—H18D109.5
C16A—C18A—H18B109.5C16B—C18B—H18E109.5
H18A—C18A—H18B109.5H18D—C18B—H18E109.5
C16A—C18A—H18C109.5C16B—C18B—H18F109.5
H18A—C18A—H18C109.5H18D—C18B—H18F109.5
H18B—C18A—H18C109.5H18E—C18B—H18F109.5
C16A—C19A—H19A109.5C16B—C19B—H19D109.5
C16A—C19A—H19B109.5C16B—C19B—H19E109.5
H19A—C19A—H19B109.5H19D—C19B—H19E109.5
C16A—C19A—H19C109.5C16B—C19B—H19F109.5
H19A—C19A—H19C109.5H19D—C19B—H19F109.5
H19B—C19A—H19C109.5H19E—C19B—H19F109.5
C7A—C20A—C15A119.04 (13)C15B—C20B—C7B119.14 (13)
C7A—C20A—H20A120.5C15B—C20B—H20B120.4
C15A—C20A—H20A120.5C7B—C20B—H20B120.4
C34A—C21A—C22A123.18 (13)C22B—C21B—C34B123.08 (13)
C34A—C21A—O2A121.38 (12)C22B—C21B—O2B116.61 (12)
C22A—C21A—O2A115.17 (12)C34B—C21B—O2B120.09 (13)
C21A—C22A—C23A119.02 (14)C21B—C22B—C23B119.50 (13)
C21A—C22A—H22A120.5C21B—C22B—H22B120.3
C23A—C22A—H22A120.5C23B—C22B—H22B120.3
C22A—C23A—C28A118.01 (13)C28B—C23B—C22B117.57 (14)
C22A—C23A—C24A121.50 (14)C28B—C23B—C24B122.04 (13)
C28A—C23A—C24A120.49 (13)C22B—C23B—C24B120.40 (14)
C27A—C24A—C26A108.70 (18)C28B—C23B—C24D122.04 (13)
C27A—C24A—C25A109.59 (17)C22B—C23B—C24D120.40 (14)
C26A—C24A—C25A107.05 (18)C25B—C24B—C23B110.66 (17)
C27A—C24A—C23A109.76 (15)C25B—C24B—C26B111.5 (2)
C26A—C24A—C23A112.41 (14)C23B—C24B—C26B109.41 (14)
C25A—C24A—C23A109.26 (14)C25B—C24B—C27B108.04 (19)
C24A—C25A—H25A109.5C23B—C24B—C27B112.46 (14)
C24A—C25A—H25B109.5C26B—C24B—C27B104.64 (18)
H25A—C25A—H25B109.5C24B—C25B—H25D109.5
C24A—C25A—H25C109.5C24B—C25B—H25E109.5
H25A—C25A—H25C109.5H25D—C25B—H25E109.5
H25B—C25A—H25C109.5C24B—C25B—H25F109.5
C24A—C26A—H26A109.5H25D—C25B—H25F109.5
C24A—C26A—H26B109.5H25E—C25B—H25F109.5
H26A—C26A—H26B109.5C24B—C26B—H26D109.5
C24A—C26A—H26C109.5C24B—C26B—H26E109.5
H26A—C26A—H26C109.5H26D—C26B—H26E109.5
H26B—C26A—H26C109.5C24B—C26B—H26F109.5
C24A—C27A—H27A109.5H26D—C26B—H26F109.5
C24A—C27A—H27B109.5H26E—C26B—H26F109.5
H27A—C27A—H27B109.5C24B—C27B—H27D109.5
C24A—C27A—H27C109.5C24B—C27B—H27E109.5
H27A—C27A—H27C109.5H27D—C27B—H27E109.5
H27B—C27A—H27C109.5C24B—C27B—H27F109.5
C29A—C28A—C23A122.67 (13)H27D—C27B—H27F109.5
C29A—C28A—H28A118.7H27E—C27B—H27F109.5
C23A—C28A—H28A118.7C26D—C24D—C27D119.4 (11)
C28A—C29A—C34A118.37 (14)C26D—C24D—C23B108.6 (9)
C28A—C29A—C30A123.32 (13)C27D—C24D—C23B107.7 (5)
C34A—C29A—C30A118.27 (14)C26D—C24D—C25D115.7 (11)
C31A—C30A—C29A112.41 (15)C27D—C24D—C25D98.8 (6)
C31A—C30A—C32A108.39 (14)C23B—C24D—C25D105.4 (4)
C29A—C30A—C32A108.28 (13)C24D—C25D—H25G109.5
C31A—C30A—C33A108.32 (14)C24D—C25D—H25H109.5
C29A—C30A—C33A110.42 (12)H25G—C25D—H25H109.5
C32A—C30A—C33A108.95 (16)C24D—C25D—H25I109.5
C30A—C31A—H31A109.5H25G—C25D—H25I109.5
C30A—C31A—H31B109.5H25H—C25D—H25I109.5
H31A—C31A—H31B109.5C24D—C26D—H26G109.5
C30A—C31A—H31C109.5C24D—C26D—H26H109.5
H31A—C31A—H31C109.5H26G—C26D—H26H109.5
H31B—C31A—H31C109.5C24D—C26D—H26I109.5
C30A—C32A—H32A109.5H26G—C26D—H26I109.5
C30A—C32A—H32B109.5H26H—C26D—H26I109.5
H32A—C32A—H32B109.5C24D—C27D—H27G109.5
C30A—C32A—H32C109.5C24D—C27D—H27H109.5
H32A—C32A—H32C109.5H27G—C27D—H27H109.5
H32B—C32A—H32C109.5C24D—C27D—H27I109.5
C30A—C33A—H33A109.5H27G—C27D—H27I109.5
C30A—C33A—H33B109.5H27H—C27D—H27I109.5
H33A—C33A—H33B109.5C23B—C28B—C29B122.68 (13)
C30A—C33A—H33C109.5C23B—C28B—H28B118.7
H33A—C33A—H33C109.5C29B—C28B—H28B118.7
H33B—C33A—H33C109.5C34B—C29B—C28B118.66 (13)
C21A—C34A—C29A118.72 (13)C34B—C29B—C30B121.12 (14)
C21A—C34A—H34A120.6C28B—C29B—C30B120.13 (13)
C29A—C34A—H34A120.6C31B—C30B—C33B108.54 (14)
C48A—C35A—C36A122.39 (13)C31B—C30B—C29B111.62 (13)
C48A—C35A—O3A114.45 (12)C33B—C30B—C29B110.96 (13)
C36A—C35A—O3A122.80 (12)C31B—C30B—C32B108.89 (16)
C35A—C36A—C37A119.04 (14)C33B—C30B—C32B109.70 (14)
C35A—C36A—H36A120.5C29B—C30B—C32B107.08 (13)
C37A—C36A—H36A120.5C30B—C31B—H31D109.5
C36A—C37A—C42A118.43 (14)C30B—C31B—H31E109.5
C36A—C37A—C38A120.77 (15)H31D—C31B—H31E109.5
C42A—C37A—C38A120.80 (14)C30B—C31B—H31F109.5
C36A—C37A—C38C120.77 (15)H31D—C31B—H31F109.5
C42A—C37A—C38C120.80 (14)H31E—C31B—H31F109.5
C41A—C38A—C37A113.13 (19)C30B—C32B—H32D109.5
C41A—C38A—C39A111.8 (2)C30B—C32B—H32E109.5
C37A—C38A—C39A112.68 (17)H32D—C32B—H32E109.5
C41A—C38A—C40A109.7 (2)C30B—C32B—H32F109.5
C37A—C38A—C40A107.07 (17)H32D—C32B—H32F109.5
C39A—C38A—C40A101.7 (2)H32E—C32B—H32F109.5
C38A—C39A—H39A109.5C30B—C33B—H33D109.5
C38A—C39A—H39B109.5C30B—C33B—H33E109.5
H39A—C39A—H39B109.5H33D—C33B—H33E109.5
C38A—C39A—H39C109.5C30B—C33B—H33F109.5
H39A—C39A—H39C109.5H33D—C33B—H33F109.5
H39B—C39A—H39C109.5H33E—C33B—H33F109.5
C38A—C40A—H40A109.5C21B—C34B—C29B118.50 (14)
C38A—C40A—H40B109.5C21B—C34B—H34B120.7
H40A—C40A—H40B109.5C29B—C34B—H34B120.7
C38A—C40A—H40C109.5C36B—C35B—C48B122.63 (13)
H40A—C40A—H40C109.5C36B—C35B—O3B116.67 (13)
H40B—C40A—H40C109.5C48B—C35B—O3B120.40 (13)
C38A—C41A—H41A109.5C35B—C36B—C37B119.28 (14)
C38A—C41A—H41B109.5C35B—C36B—H36B120.4
H41A—C41A—H41B109.5C37B—C36B—H36B120.4
C38A—C41A—H41C109.5C42B—C37B—C36B118.43 (14)
H41A—C41A—H41C109.5C42B—C37B—C38B123.37 (14)
H41B—C41A—H41C109.5C36B—C37B—C38B118.20 (14)
C40C—C38C—C37A112.5 (2)C41B—C38B—C37B109.20 (14)
C40C—C38C—C41C115.4 (3)C41B—C38B—C40B109.17 (17)
C37A—C38C—C41C111.0 (2)C37B—C38B—C40B109.25 (15)
C40C—C38C—C39C112.1 (3)C41B—C38B—C39B109.85 (17)
C37A—C38C—C39C104.71 (18)C37B—C38B—C39B111.89 (15)
C41C—C38C—C39C99.9 (3)C40B—C38B—C39B107.43 (15)
C38C—C39C—H39D109.5C38B—C39B—H39G109.5
C38C—C39C—H39E109.5C38B—C39B—H39H109.5
H39D—C39C—H39E109.5H39G—C39B—H39H109.5
C38C—C39C—H39F109.5C38B—C39B—H39I109.5
H39D—C39C—H39F109.5H39G—C39B—H39I109.5
H39E—C39C—H39F109.5H39H—C39B—H39I109.5
C38C—C40C—H40D109.5C38B—C40B—H40G109.5
C38C—C40C—H40E109.5C38B—C40B—H40H109.5
H40D—C40C—H40E109.5H40G—C40B—H40H109.5
C38C—C40C—H40F109.5C38B—C40B—H40I109.5
H40D—C40C—H40F109.5H40G—C40B—H40I109.5
H40E—C40C—H40F109.5H40H—C40B—H40I109.5
C38C—C41C—H41D109.5C38B—C41B—H41G109.5
C38C—C41C—H41E109.5C38B—C41B—H41H109.5
H41D—C41C—H41E109.5H41G—C41B—H41H109.5
C38C—C41C—H41F109.5C38B—C41B—H41I109.5
H41D—C41C—H41F109.5H41G—C41B—H41I109.5
H41E—C41C—H41F109.5H41H—C41B—H41I109.5
C43A—C42A—C37A122.50 (14)C37B—C42B—C43B122.38 (14)
C43A—C42A—H42A118.8C37B—C42B—H42B118.8
C37A—C42A—H42A118.8C43B—C42B—H42B118.8
C48A—C43A—C42A118.07 (14)C42B—C43B—C48B118.28 (14)
C48A—C43A—C44A120.41 (14)C42B—C43B—C44B121.80 (14)
C42A—C43A—C44A121.52 (14)C48B—C43B—C44B119.91 (15)
C48A—C43A—C44C120.41 (14)C42B—C43B—C44D121.80 (14)
C42A—C43A—C44C121.52 (14)C48B—C43B—C44D119.91 (15)
C45A—C44A—C43A110.6 (2)C46B—C44B—C47B110.0 (2)
C45A—C44A—C46A108.5 (3)C46B—C44B—C43B109.38 (15)
C43A—C44A—C46A113.82 (17)C47B—C44B—C43B108.78 (15)
C45A—C44A—C47A110.1 (3)C46B—C44B—C45B109.6 (2)
C43A—C44A—C47A110.60 (17)C47B—C44B—C45B107.8 (2)
C46A—C44A—C47A103.0 (2)C43B—C44B—C45B111.23 (16)
C44A—C45A—H45A109.5C44B—C45B—H45G109.5
C44A—C45A—H45B109.5C44B—C45B—H45H109.5
H45A—C45A—H45B109.5H45G—C45B—H45H109.5
C44A—C45A—H45C109.5C44B—C45B—H45I109.5
H45A—C45A—H45C109.5H45G—C45B—H45I109.5
H45B—C45A—H45C109.5H45H—C45B—H45I109.5
C44A—C46A—H46A109.5C44B—C46B—H46G109.5
C44A—C46A—H46B109.5C44B—C46B—H46H109.5
H46A—C46A—H46B109.5H46G—C46B—H46H109.5
C44A—C46A—H46C109.5C44B—C46B—H46I109.5
H46A—C46A—H46C109.5H46G—C46B—H46I109.5
H46B—C46A—H46C109.5H46H—C46B—H46I109.5
C44A—C47A—H47A109.5C44B—C47B—H47G109.5
C44A—C47A—H47B109.5C44B—C47B—H47H109.5
H47A—C47A—H47B109.5H47G—C47B—H47H109.5
C44A—C47A—H47C109.5C44B—C47B—H47I109.5
H47A—C47A—H47C109.5H47G—C47B—H47I109.5
H47B—C47A—H47C109.5H47H—C47B—H47I109.5
C47C—C44C—C43A108.55 (18)C47D—C44D—C43B116.4 (6)
C47C—C44C—C45C113.0 (3)C47D—C44D—C46D105.5 (11)
C43A—C44C—C45C109.4 (2)C43B—C44D—C46D116.4 (6)
C47C—C44C—C46C112.1 (3)C47D—C44D—C45D106.3 (10)
C43A—C44C—C46C106.56 (17)C43B—C44D—C45D110.8 (5)
C45C—C44C—C46C107.0 (2)C46D—C44D—C45D99.7 (10)
C44C—C45C—H45D109.5C44D—C45D—H45J109.5
C44C—C45C—H45E109.5C44D—C45D—H45K109.5
H45D—C45C—H45E109.5H45J—C45D—H45K109.5
C44C—C45C—H45F109.5C44D—C45D—H45L109.5
H45D—C45C—H45F109.5H45J—C45D—H45L109.5
H45E—C45C—H45F109.5H45K—C45D—H45L109.5
C44C—C46C—H46D109.5C44D—C46D—H46J109.5
C44C—C46C—H46E109.5C44D—C46D—H46K109.5
H46D—C46C—H46E109.5H46J—C46D—H46K109.5
C44C—C46C—H46F109.5C44D—C46D—H46L109.5
H46D—C46C—H46F109.5H46J—C46D—H46L109.5
H46E—C46C—H46F109.5H46K—C46D—H46L109.5
C44C—C47C—H47D109.5C44D—C47D—H47J109.5
C44C—C47C—H47E109.5C44D—C47D—H47K109.5
H47D—C47C—H47E109.5H47J—C47D—H47K109.5
C44C—C47C—H47F109.5C44D—C47D—H47L109.5
H47D—C47C—H47F109.5H47J—C47D—H47L109.5
H47E—C47C—H47F109.5H47K—C47D—H47L109.5
C35A—C48A—C43A119.56 (13)C35B—C48B—C43B118.96 (14)
C35A—C48A—H48A120.2C35B—C48B—H48B120.5
C43A—C48A—H48A120.2C43B—C48B—H48B120.5
C50A—C49A—C62A123.65 (13)C62B—C49B—C50B123.30 (13)
C50A—C49A—O4A117.73 (13)C62B—C49B—O4B115.97 (13)
C62A—C49A—O4A118.12 (13)C50B—C49B—O4B120.45 (13)
C49A—C50A—C51A118.82 (13)C49B—C50B—C51B118.33 (14)
C49A—C50A—H50A120.6C49B—C50B—H50B120.8
C51A—C50A—H50A120.6C51B—C50B—H50B120.8
C56A—C51A—C50A117.69 (13)C56B—C51B—C50B118.48 (15)
C56A—C51A—C52A121.57 (13)C56B—C51B—C52B119.85 (13)
C50A—C51A—C52A120.58 (13)C50B—C51B—C52B121.65 (15)
C54A—C52A—C53A108.21 (16)C55B—C52B—C51B111.92 (13)
C54A—C52A—C55A108.43 (15)C55B—C52B—C54B108.22 (18)
C53A—C52A—C55A109.05 (15)C51B—C52B—C54B109.72 (14)
C54A—C52A—C51A111.70 (13)C55B—C52B—C53B108.33 (17)
C53A—C52A—C51A111.42 (13)C51B—C52B—C53B108.88 (16)
C55A—C52A—C51A107.96 (14)C54B—C52B—C53B109.75 (16)
C52A—C53A—H53A109.5C52B—C53B—H53D109.5
C52A—C53A—H53B109.5C52B—C53B—H53E109.5
H53A—C53A—H53B109.5H53D—C53B—H53E109.5
C52A—C53A—H53C109.5C52B—C53B—H53F109.5
H53A—C53A—H53C109.5H53D—C53B—H53F109.5
H53B—C53A—H53C109.5H53E—C53B—H53F109.5
C52A—C54A—H54A109.5C52B—C54B—H54D109.5
C52A—C54A—H54B109.5C52B—C54B—H54E109.5
H54A—C54A—H54B109.5H54D—C54B—H54E109.5
C52A—C54A—H54C109.5C52B—C54B—H54F109.5
H54A—C54A—H54C109.5H54D—C54B—H54F109.5
H54B—C54A—H54C109.5H54E—C54B—H54F109.5
C52A—C55A—H55A109.5C52B—C55B—H55D109.5
C52A—C55A—H55B109.5C52B—C55B—H55E109.5
H55A—C55A—H55B109.5H55D—C55B—H55E109.5
C52A—C55A—H55C109.5C52B—C55B—H55F109.5
H55A—C55A—H55C109.5H55D—C55B—H55F109.5
H55B—C55A—H55C109.5H55E—C55B—H55F109.5
C51A—C56A—C57A123.15 (14)C57B—C56B—C51B123.06 (13)
C51A—C56A—H56A118.4C57B—C56B—H56B118.5
C57A—C56A—H56A118.4C51B—C56B—H56B118.5
C62A—C57A—C56A117.95 (15)C56B—C57B—C62B117.36 (15)
C62A—C57A—C58A121.68 (15)C56B—C57B—C58B122.89 (14)
C56A—C57A—C58A120.37 (15)C62B—C57B—C58B119.73 (15)
C62A—C57A—C58C121.68 (15)C56B—C57B—C58D122.89 (14)
C56A—C57A—C58C120.37 (15)C62B—C57B—C58D119.73 (15)
C60A—C58A—C61A113.2 (4)C60B—C58B—C59B110.0 (3)
C60A—C58A—C57A119.5 (3)C60B—C58B—C61B108.8 (2)
C61A—C58A—C57A112.71 (16)C59B—C58B—C61B106.9 (2)
C60A—C58A—C59A107.2 (4)C60B—C58B—C57B109.18 (17)
C61A—C58A—C59A98.4 (3)C59B—C58B—C57B112.17 (19)
C57A—C58A—C59A102.6 (3)C61B—C58B—C57B109.72 (16)
C58A—C59A—H59A109.5C58B—C59B—H59G109.5
C58A—C59A—H59B109.5C58B—C59B—H59H109.5
H59A—C59A—H59B109.5H59G—C59B—H59H109.5
C58A—C59A—H59C109.5C58B—C59B—H59I109.5
H59A—C59A—H59C109.5H59G—C59B—H59I109.5
H59B—C59A—H59C109.5H59H—C59B—H59I109.5
C58A—C60A—H60A109.5C58B—C60B—H60G109.5
C58A—C60A—H60B109.5C58B—C60B—H60H109.5
H60A—C60A—H60B109.5H60G—C60B—H60H109.5
C58A—C60A—H60C109.5C58B—C60B—H60I109.5
H60A—C60A—H60C109.5H60G—C60B—H60I109.5
H60B—C60A—H60C109.5H60H—C60B—H60I109.5
C58A—C61A—H61A109.5C58B—C61B—H61G109.5
C58A—C61A—H61B109.5C58B—C61B—H61H109.5
H61A—C61A—H61B109.5H61G—C61B—H61H109.5
C58A—C61A—H61C109.5C58B—C61B—H61I109.5
H61A—C61A—H61C109.5H61G—C61B—H61I109.5
H61B—C61A—H61C109.5H61H—C61B—H61I109.5
C59C—C58C—C61C116.1 (4)C60D—C58D—C57B114.3 (8)
C59C—C58C—C57A114.9 (3)C60D—C58D—C61D108.8 (11)
C61C—C58C—C57A112.71 (16)C57B—C58D—C61D109.2 (7)
C59C—C58C—C60C104.4 (4)C60D—C58D—C59D110.9 (10)
C61C—C58C—C60C105.1 (2)C57B—C58D—C59D107.8 (6)
C57A—C58C—C60C101.4 (3)C61D—C58D—C59D105.5 (9)
C58C—C59C—H59D109.5C58D—C59D—H59J109.5
C58C—C59C—H59E109.5C58D—C59D—H59K109.5
H59D—C59C—H59E109.5H59J—C59D—H59K109.5
C58C—C59C—H59F109.5C58D—C59D—H59L109.5
H59D—C59C—H59F109.5H59J—C59D—H59L109.5
H59E—C59C—H59F109.5H59K—C59D—H59L109.5
C58C—C60C—H60D109.5C58D—C61D—H61J109.5
C58C—C60C—H60E109.5C58D—C61D—H61K109.5
H60D—C60C—H60E109.5H61J—C61D—H61K109.5
C58C—C60C—H60F109.5C58D—C61D—H61L109.5
H60D—C60C—H60F109.5H61J—C61D—H61L109.5
H60E—C60C—H60F109.5H61K—C61D—H61L109.5
C58C—C61C—H61D109.5C58D—C60D—H60J109.5
C58C—C61C—H61E109.5C58D—C60D—H60K109.5
H61D—C61C—H61E109.5H60J—C60D—H60K109.5
C58C—C61C—H61F109.5C58D—C60D—H60L109.5
H61D—C61C—H61F109.5H60J—C60D—H60L109.5
H61E—C61C—H61F109.5H60K—C60D—H60L109.5
C49A—C62A—C57A118.73 (14)C49B—C62B—C57B119.46 (15)
C49A—C62A—H62A120.6C49B—C62B—H62B120.3
C57A—C62A—H62A120.6C57B—C62B—H62B120.3
C5A—N2A—C1A—O1A177.74 (12)C5B—N2B—C1B—N1B6.5 (2)
C5A—N2A—C1A—N1A3.1 (2)C5B—N2B—C1B—O1B173.42 (11)
C7A—O1A—C1A—N2A0.21 (19)C4B—N1B—C1B—N2B6.0 (2)
C7A—O1A—C1A—N1A179.13 (11)C4B—N1B—C1B—O1B173.88 (12)
C4A—N1A—C1A—N2A0.8 (2)C7B—O1B—C1B—N2B156.53 (12)
C4A—N1A—C1A—O1A179.98 (11)C7B—O1B—C1B—N1B23.52 (18)
C3A—N3A—C2A—O2A177.13 (12)C3B—N3B—C2B—O2B176.22 (12)
C3A—N3A—C2A—C5A0.12 (19)C3B—N3B—C2B—C5B1.12 (19)
C21A—O2A—C2A—N3A4.47 (19)C21B—O2B—C2B—N3B9.08 (19)
C21A—O2A—C2A—C5A178.09 (12)C21B—O2B—C2B—C5B168.40 (12)
C6A—N4A—C3A—O3A177.99 (11)C6B—N4B—C3B—O3B177.58 (12)
C6A—N4A—C3A—N3A1.72 (19)C6B—N4B—C3B—N3B3.9 (2)
C35A—O3A—C3A—N4A176.29 (12)C35B—O3B—C3B—N4B9.33 (19)
C35A—O3A—C3A—N3A3.46 (19)C35B—O3B—C3B—N3B169.46 (12)
C2A—N3A—C3A—N4A1.7 (2)C2B—N3B—C3B—N4B4.6 (2)
C2A—N3A—C3A—O3A178.04 (12)C2B—N3B—C3B—O3B176.77 (12)
C1A—N1A—C4A—O4A177.01 (12)C1B—N1B—C4B—O4B174.77 (12)
C1A—N1A—C4A—C6A2.93 (19)C1B—N1B—C4B—C6B2.30 (19)
C49A—O4A—C4A—N1A8.39 (19)C49B—O4B—C4B—N1B11.0 (2)
C49A—O4A—C4A—C6A171.67 (11)C49B—O4B—C4B—C6B166.32 (12)
C1A—N2A—C5A—C6A1.81 (19)C1B—N2B—C5B—C6B1.23 (19)
C1A—N2A—C5A—C2A175.64 (12)C1B—N2B—C5B—C2B174.94 (12)
N3A—C2A—C5A—N2A176.69 (12)N3B—C2B—C5B—N2B177.23 (13)
O2A—C2A—C5A—N2A0.71 (19)O2B—C2B—C5B—N2B5.34 (19)
N3A—C2A—C5A—C6A1.00 (19)N3B—C2B—C5B—C6B6.24 (19)
O2A—C2A—C5A—C6A178.40 (11)O2B—C2B—C5B—C6B171.20 (12)
C3A—N4A—C6A—C5A0.31 (19)C3B—N4B—C6B—C5B2.54 (19)
C3A—N4A—C6A—C4A177.55 (12)C3B—N4B—C6B—C4B172.78 (12)
N2A—C5A—C6A—N4A176.73 (12)N2B—C5B—C6B—N4B176.43 (12)
C2A—C5A—C6A—N4A0.91 (19)C2B—C5B—C6B—N4B7.10 (19)
N2A—C5A—C6A—C4A1.25 (19)N2B—C5B—C6B—C4B7.97 (19)
C2A—C5A—C6A—C4A178.89 (11)C2B—C5B—C6B—C4B168.50 (11)
N1A—C4A—C6A—N4A174.28 (12)N1B—C4B—C6B—N4B175.70 (12)
O4A—C4A—C6A—N4A5.77 (18)O4B—C4B—C6B—N4B7.04 (18)
N1A—C4A—C6A—C5A3.79 (19)N1B—C4B—C6B—C5B8.50 (19)
O4A—C4A—C6A—C5A176.15 (11)O4B—C4B—C6B—C5B168.76 (11)
C1A—O1A—C7A—C20A63.05 (18)C1B—O1B—C7B—C8B129.85 (14)
C1A—O1A—C7A—C8A123.29 (13)C1B—O1B—C7B—C20B55.20 (18)
C20A—C7A—C8A—C9A1.3 (2)C20B—C7B—C8B—C9B1.0 (2)
O1A—C7A—C8A—C9A172.29 (12)O1B—C7B—C8B—C9B173.78 (13)
C7A—C8A—C9A—C14A2.2 (2)C7B—C8B—C9B—C14B1.2 (2)
C7A—C8A—C9A—C10A179.46 (13)C7B—C8B—C9B—C10B177.02 (14)
C8A—C9A—C10A—C13A77.78 (19)C14B—C9B—C10B—C12B6.8 (2)
C14A—C9A—C10A—C13A99.40 (18)C8B—C9B—C10B—C12B175.00 (17)
C8A—C9A—C10A—C11A41.8 (2)C14B—C9B—C10B—C13B128.55 (17)
C14A—C9A—C10A—C11A141.00 (18)C8B—C9B—C10B—C13B53.3 (2)
C8A—C9A—C10A—C12A161.72 (16)C14B—C9B—C10B—C11B113.52 (17)
C14A—C9A—C10A—C12A21.1 (2)C8B—C9B—C10B—C11B64.66 (19)
C8A—C9A—C14A—C15A1.1 (2)C8B—C9B—C14B—C15B0.1 (2)
C10A—C9A—C14A—C15A178.34 (13)C10B—C9B—C14B—C15B178.10 (14)
C9A—C14A—C15A—C20A0.8 (2)C9B—C14B—C15B—C20B1.3 (2)
C9A—C14A—C15A—C16A177.64 (13)C9B—C14B—C15B—C16B179.09 (14)
C14A—C15A—C16A—C17A110.71 (16)C20B—C15B—C16B—C19B12.6 (2)
C20A—C15A—C16A—C17A66.03 (17)C14B—C15B—C16B—C19B169.68 (14)
C14A—C15A—C16A—C19A128.39 (15)C20B—C15B—C16B—C18B133.19 (16)
C20A—C15A—C16A—C19A54.87 (18)C14B—C15B—C16B—C18B49.1 (2)
C14A—C15A—C16A—C18A8.8 (2)C20B—C15B—C16B—C17B107.21 (16)
C20A—C15A—C16A—C18A174.47 (13)C14B—C15B—C16B—C17B70.50 (18)
C8A—C7A—C20A—C15A0.7 (2)C14B—C15B—C20B—C7B1.6 (2)
O1A—C7A—C20A—C15A173.87 (12)C16B—C15B—C20B—C7B179.34 (13)
C14A—C15A—C20A—C7A1.7 (2)C8B—C7B—C20B—C15B0.5 (2)
C16A—C15A—C20A—C7A178.58 (12)O1B—C7B—C20B—C15B175.19 (13)
C2A—O2A—C21A—C34A52.95 (18)C2B—O2B—C21B—C22B113.55 (14)
C2A—O2A—C21A—C22A132.85 (13)C2B—O2B—C21B—C34B71.65 (17)
C34A—C21A—C22A—C23A1.1 (2)C34B—C21B—C22B—C23B0.7 (2)
O2A—C21A—C22A—C23A175.16 (12)O2B—C21B—C22B—C23B175.38 (13)
C21A—C22A—C23A—C28A0.3 (2)C21B—C22B—C23B—C28B1.3 (2)
C21A—C22A—C23A—C24A179.98 (13)C21B—C22B—C23B—C24B178.93 (14)
C22A—C23A—C24A—C27A123.92 (19)C21B—C22B—C23B—C24D178.93 (14)
C28A—C23A—C24A—C27A56.4 (2)C28B—C23B—C24B—C25B117.1 (2)
C22A—C23A—C24A—C26A2.8 (2)C22B—C23B—C24B—C25B62.6 (2)
C28A—C23A—C24A—C26A177.56 (16)C28B—C23B—C24B—C26B119.63 (19)
C22A—C23A—C24A—C25A115.88 (18)C22B—C23B—C24B—C26B60.6 (2)
C28A—C23A—C24A—C25A63.8 (2)C28B—C23B—C24B—C27B3.8 (2)
C22A—C23A—C28A—C29A1.2 (2)C22B—C23B—C24B—C27B176.42 (17)
C24A—C23A—C28A—C29A179.14 (14)C28B—C23B—C24D—C26D82.4 (10)
C23A—C28A—C29A—C34A0.7 (2)C22B—C23B—C24D—C26D97.8 (10)
C23A—C28A—C29A—C30A176.86 (14)C28B—C23B—C24D—C27D48.2 (6)
C28A—C29A—C30A—C31A14.1 (2)C22B—C23B—C24D—C27D131.6 (5)
C34A—C29A—C30A—C31A168.33 (14)C28B—C23B—C24D—C25D152.9 (5)
C28A—C29A—C30A—C32A105.59 (18)C22B—C23B—C24D—C25D26.8 (5)
C34A—C29A—C30A—C32A71.96 (18)C22B—C23B—C28B—C29B0.7 (2)
C28A—C29A—C30A—C33A135.21 (16)C24B—C23B—C28B—C29B179.56 (14)
C34A—C29A—C30A—C33A47.24 (19)C24D—C23B—C28B—C29B179.56 (14)
C22A—C21A—C34A—C29A1.6 (2)C23B—C28B—C29B—C34B0.5 (2)
O2A—C21A—C34A—C29A175.33 (12)C23B—C28B—C29B—C30B176.02 (14)
C28A—C29A—C34A—C21A0.7 (2)C34B—C29B—C30B—C31B21.7 (2)
C30A—C29A—C34A—C21A178.37 (13)C28B—C29B—C30B—C31B161.82 (15)
C3A—O3A—C35A—C48A133.98 (13)C34B—C29B—C30B—C33B142.92 (15)
C3A—O3A—C35A—C36A52.72 (19)C28B—C29B—C30B—C33B40.6 (2)
C48A—C35A—C36A—C37A0.5 (2)C34B—C29B—C30B—C32B97.38 (17)
O3A—C35A—C36A—C37A173.29 (13)C28B—C29B—C30B—C32B79.08 (18)
C35A—C36A—C37A—C42A1.1 (2)C22B—C21B—C34B—C29B0.5 (2)
C35A—C36A—C37A—C38A178.76 (15)O2B—C21B—C34B—C29B173.98 (12)
C35A—C36A—C37A—C38C178.76 (15)C28B—C29B—C34B—C21B1.1 (2)
C36A—C37A—C38A—C41A122.0 (2)C30B—C29B—C34B—C21B175.43 (13)
C42A—C37A—C38A—C41A58.1 (3)C3B—O3B—C35B—C36B115.06 (14)
C36A—C37A—C38A—C39A6.0 (3)C3B—O3B—C35B—C48B71.06 (17)
C42A—C37A—C38A—C39A173.9 (2)C48B—C35B—C36B—C37B1.6 (2)
C36A—C37A—C38A—C40A117.0 (2)O3B—C35B—C36B—C37B172.17 (13)
C42A—C37A—C38A—C40A62.9 (2)C35B—C36B—C37B—C42B1.6 (2)
C36A—C37A—C38C—C40C62.6 (3)C35B—C36B—C37B—C38B178.51 (14)
C42A—C37A—C38C—C40C117.3 (3)C42B—C37B—C38B—C41B116.71 (18)
C36A—C37A—C38C—C41C166.3 (3)C36B—C37B—C38B—C41B63.22 (19)
C42A—C37A—C38C—C41C13.8 (3)C42B—C37B—C38B—C40B123.96 (18)
C36A—C37A—C38C—C39C59.4 (3)C36B—C37B—C38B—C40B56.1 (2)
C42A—C37A—C38C—C39C120.7 (2)C42B—C37B—C38B—C39B5.1 (2)
C36A—C37A—C42A—C43A0.7 (2)C36B—C37B—C38B—C39B174.95 (17)
C38A—C37A—C42A—C43A179.23 (15)C36B—C37B—C42B—C43B0.0 (2)
C38C—C37A—C42A—C43A179.23 (15)C38B—C37B—C42B—C43B179.93 (16)
C37A—C42A—C43A—C48A0.4 (2)C37B—C42B—C43B—C48B1.6 (2)
C37A—C42A—C43A—C44A179.48 (15)C37B—C42B—C43B—C44B179.68 (15)
C37A—C42A—C43A—C44C179.48 (15)C37B—C42B—C43B—C44D179.68 (15)
C48A—C43A—C44A—C45A124.3 (3)C42B—C43B—C44B—C46B115.3 (2)
C42A—C43A—C44A—C45A55.8 (3)C48B—C43B—C44B—C46B63.4 (2)
C48A—C43A—C44A—C46A1.9 (3)C42B—C43B—C44B—C47B124.48 (19)
C42A—C43A—C44A—C46A178.2 (2)C48B—C43B—C44B—C47B56.8 (2)
C48A—C43A—C44A—C47A113.5 (2)C42B—C43B—C44B—C45B5.9 (3)
C42A—C43A—C44A—C47A66.5 (2)C48B—C43B—C44B—C45B175.4 (2)
C48A—C43A—C44C—C47C59.1 (3)C42B—C43B—C44D—C47D57.6 (11)
C42A—C43A—C44C—C47C120.8 (3)C48B—C43B—C44D—C47D123.6 (11)
C48A—C43A—C44C—C45C177.2 (2)C42B—C43B—C44D—C46D176.9 (9)
C42A—C43A—C44C—C45C2.9 (3)C48B—C43B—C44D—C46D1.8 (9)
C48A—C43A—C44C—C46C61.8 (2)C42B—C43B—C44D—C45D64.0 (8)
C42A—C43A—C44C—C46C118.3 (2)C48B—C43B—C44D—C45D114.8 (8)
C36A—C35A—C48A—C43A0.6 (2)C36B—C35B—C48B—C43B0.0 (2)
O3A—C35A—C48A—C43A172.73 (12)O3B—C35B—C48B—C43B173.55 (13)
C42A—C43A—C48A—C35A1.1 (2)C42B—C43B—C48B—C35B1.6 (2)
C44A—C43A—C48A—C35A178.86 (14)C44B—C43B—C48B—C35B179.65 (14)
C44C—C43A—C48A—C35A178.86 (14)C44D—C43B—C48B—C35B179.65 (14)
C4A—O4A—C49A—C50A108.44 (14)C4B—O4B—C49B—C62B115.94 (15)
C4A—O4A—C49A—C62A79.36 (16)C4B—O4B—C49B—C50B69.91 (18)
C62A—C49A—C50A—C51A0.8 (2)C62B—C49B—C50B—C51B0.0 (2)
O4A—C49A—C50A—C51A170.96 (12)O4B—C49B—C50B—C51B173.66 (13)
C49A—C50A—C51A—C56A0.5 (2)C49B—C50B—C51B—C56B0.4 (2)
C49A—C50A—C51A—C52A175.11 (13)C49B—C50B—C51B—C52B177.88 (14)
C56A—C51A—C52A—C54A157.37 (16)C56B—C51B—C52B—C55B179.22 (16)
C50A—C51A—C52A—C54A27.2 (2)C50B—C51B—C52B—C55B2.6 (2)
C56A—C51A—C52A—C53A36.2 (2)C56B—C51B—C52B—C54B59.1 (2)
C50A—C51A—C52A—C53A148.38 (16)C50B—C51B—C52B—C54B122.70 (18)
C56A—C51A—C52A—C55A83.50 (19)C56B—C51B—C52B—C53B61.0 (2)
C50A—C51A—C52A—C55A91.90 (18)C50B—C51B—C52B—C53B117.18 (18)
C50A—C51A—C56A—C57A0.0 (2)C50B—C51B—C56B—C57B0.5 (2)
C52A—C51A—C56A—C57A175.55 (16)C52B—C51B—C56B—C57B177.74 (15)
C51A—C56A—C57A—C62A0.2 (3)C51B—C56B—C57B—C62B0.4 (3)
C51A—C56A—C57A—C58A179.6 (2)C51B—C56B—C57B—C58B177.96 (16)
C51A—C56A—C57A—C58C179.6 (2)C51B—C56B—C57B—C58D177.96 (16)
C62A—C57A—C58A—C60A129.7 (6)C56B—C57B—C58B—C60B118.0 (2)
C56A—C57A—C58A—C60A51.0 (6)C62B—C57B—C58B—C60B60.3 (3)
C62A—C57A—C58A—C61A7.0 (3)C56B—C57B—C58B—C59B4.3 (3)
C56A—C57A—C58A—C61A172.3 (2)C62B—C57B—C58B—C59B177.5 (2)
C62A—C57A—C58A—C59A111.9 (3)C56B—C57B—C58B—C61B122.9 (2)
C56A—C57A—C58A—C59A67.4 (3)C62B—C57B—C58B—C61B58.9 (2)
C62A—C57A—C58C—C59C143.2 (6)C56B—C57B—C58D—C60D172.4 (10)
C56A—C57A—C58C—C59C36.1 (6)C62B—C57B—C58D—C60D5.9 (10)
C62A—C57A—C58C—C61C7.0 (3)C56B—C57B—C58D—C61D65.6 (7)
C56A—C57A—C58C—C61C172.3 (2)C62B—C57B—C58D—C61D116.2 (7)
C62A—C57A—C58C—C60C104.9 (3)C56B—C57B—C58D—C59D48.6 (6)
C56A—C57A—C58C—C60C75.8 (3)C62B—C57B—C58D—C59D129.7 (6)
C50A—C49A—C62A—C57A0.5 (2)C50B—C49B—C62B—C57B0.1 (2)
O4A—C49A—C62A—C57A171.16 (14)O4B—C49B—C62B—C57B174.11 (13)
C56A—C57A—C62A—C49A0.0 (2)C56B—C57B—C62B—C49B0.0 (2)
C58A—C57A—C62A—C49A179.3 (2)C58B—C57B—C62B—C49B178.37 (15)
C58C—C57A—C62A—C49A179.3 (2)C58D—C57B—C62B—C49B178.37 (15)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C48A—H48A···O1B0.952.473.3187 (17)149
C50A—H50A···O4B0.952.563.4413 (18)154
C34B—H34B···O2A0.952.553.3259 (18)139
C36B—H36B···O1A0.952.483.4101 (18)165
 

Acknowledgements

We thank the University of Glasgow (Loudon Bequest) for financial support (to RM).

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