COMPARISON OF X-RAY AND MCMM RESULTS.

• the global minimum of the MM2 MCMM/EM search for compound cis 1c was compared with the structure derived from the X-ray of its benzyl analogue (obtained by removal of the phenyl rings and minimization of the local minimum with MM2).

• some minor differences between the two structures, confined to the azacrown moieties (that show a particular flexibility: cfr. Dale, J. Acta Chem. Scand. 1973, 27, 1115,1130, 1149).

• the structure of the central cavity is perfectly reproduced by the calculations

• Molecular Mechanics reveals to be a powerful technique to investigate the structural characteristics of these compounds before complexation.

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