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DFT-optimized structures for a distal imidazole interacting with (ImH)Fe(III)NO porphine, (a) restricted to the plane of the proximal ImH (Cs symmetry); (b) allowed to rotate out of the plane (C1 symmetry), thereby relieving a non-bonded contact with the porphine, and allowing the distal ImH to move closer to NNO.
