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Figure 11
Ground state MO diagram calculated at the BP86/def2-TZVP/PCM(CH3CN) level for the symmetrized C2v X-ray structure of (a) free TU, (b) S6 symmetrized hexamer (TU)6 of free ligands without a central metal ion and (c) [Ni(TU)6]2+ complex with S6 symmetry.

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