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The computed results of the free bmt ligand reveal that the Mulliken charges of N18 and N23 are −0.391 and −0.275, respectively, and both of them have higher distributions in the highest occupied molecular orbital (HOMO) of the free ligand bmt. Based on the above results, four new complexes, [Cu(bmt) 4 ]·(Cl) 2 ·4H 2 O (1), [Cu(bmt) 2 (NCS) 2 ] (2), [Cu(bmt)Cl]...