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note
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See Supporting Information.
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17844376060
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note
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note
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MP2 calculation at the 6-31+G* level was performed using SPARTAN '04 for Windows (Wavefunction, Inc.: Irvine, CA).
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33
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note
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Job plot analysis showed 1:1 binding. Modeling suggested that there is no space in the interior for two chloride ions.
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84942435207
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0036570314
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SQUEEZE/BYPASS has been used to solve crystal structure of cyclocholates or cholaphanes because they often crystallize along cylindrical channels, which are filled with disordered solvent molecules. For details, see: Dias, J. R.; Pascal, R. A., Jr.; Morrill, J.; Holder, A. J.; Gao, H.; Barnes, C. J. Am. Chem. Soc. 2002, 124, 4647.
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