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Structures obtained for the two minima studied, considering a 127-atoms model (Larger model). Geometries optimized at the ONIOM(B3LYP/SDD:PM3) level of theory. High-level atoms depicted in ball and stick. Low-level atoms represented in sticks. Designations given in analogy with the smaller model minima: (A) Minimum 1, (B) Minimum 3. Bond lengths and relevant hydrogen bonds reported in Å.
