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Overlay of molecular geometries obtained from the experiment at 140 K (red), isolated-molecule calculations (blue), and QM/MM calculations (green) for the (a) nitro and (b) endo-nitrito isomers of the Ni-2a complex. Hydrogen atoms have been omitted for clarity. The N2, N3, O3, and metal atoms have been superimposed using the least-squares procedure implemented in the MERCURY program.
