The highly symmetric structure of a cagelike host enables the inclusion geometry of guest molecules in the host to be predicted in a dynamic fashion by analyzing not the guest but the host framework. For example, an S4 orientation of two 1,2-diketone guests in the clathrate complex was predicted by NMR spectroscopy and subsequently confirmed by X-ray analysis (see picture).
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Kusukawa et al. (2001) studied this question.
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