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Top: fully optimized structure of complex [Fe(TPP)(MI)(NO)] (1) using BP86/TZVP in side view. Bottom: porphyrin core diagram that indicates oop displacements of the atoms of the porphyrin ring, negative displacements are towards NO. The predicted distortion corresponds to ruffling. The angle between the Fe-N-O and the imidazole plane in the obtained structure is 26°, which is underestimated compared to experiment.
