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(a) The molecular structure with an atom numbering scheme of complex 1 (Symmetry codes: (i) −x, 1 − y, 1 − z; (ii) 1 − x, 1 − y, 1 − z) (Bi—orange, O—red, N—blue, C—black, H—white); (b) graphical representation of selected molecular orbital localized on Bi atom in complex 1 (DFT calculations).
