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1H NMR spectra of guest⊂(1·2) in Figure 1 are shown in the Supporting Information.
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The Δδ for the C2-protons of the 3-pyridyl groups of l-bromo-2-fluoro-4-iodobenzene⊂(1·2) and l-bromo-3-fluoro-4- iodobenzene⊂-(1·2) relative to that of p- bromoiodobenzene⊂(1·2) were -0.028 and 0.012 ppm, respectively.
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3 by the calculation of GRASP (reference [17]). The presence of large holes at the equatorial region of 1-2 made the calculation difficult. In the actual calculation, the outer protons of the methylene-bridge rims of 1·2 were replaced with propyl groups to reduce the large holes, and a probe of 1.5 A in diameter was used.
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Guests volumes were calculated by using the Hyperchem Release 7 Program, Hyper Cube, Gainesville, FL (USA), 2002
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Guests volumes were calculated by using the Hyperchem Release 7 Program, Hyper Cube, Gainesville, FL (USA), 2002.
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