Table 5: Bond distances of complex [Cu2(Sae)2] unit in Å.

X-rayMM+PM3DFT

Cu(1)–O(1)A1.932.102.112.01
Cu(1)–O(1)1.971.851.861.89
Cu(1)–N(1)1.981.901.901.95
Cu(1)–O(2)2.001.871.871.89
O(1)–Cu(1)A1.932.082.082.00
Cu(1)–O(1)A1.932.102.111.98
C(7)–N(1)1.491.511.511.50
N(1)–C(8)1.471.531.531.49
Cu(1)–Cu(1)A3.032.222.212.11