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I. Moiety and . Green, The calculations were performed with IEFPCM-B3P86/6-311+G(d,p) and 498 IEFPCM-B3P86/6-311+G(d, B3P86(D2)/cc-pVDZ with 1&3 and 7&8

. Ester, malvidin 3-O-glucoside; the anthocyanidin, sugar and the acyl moieties are 503 in red, blue and green, respectively. The most relevant non-covalent intra-molecular 504 interactions between the acyl and anthocyanidin moieties are underlined by broken lines. The 505 calculations were performed with, D2)/cc- 506 pVDZ, pp.6-311