Table 6: Bond angles of complex [Cu2(Sae)2] in degrees.

X-rayMM+PM3DFT

S(1)–O(2)–Cu(1)120.58126.49126.13122.23
O(1)a–Cu(1)–O(1)78.0987.8387.8381.83
O(1)a–Cu(1)–N(1)172.1597.99125.69123.09
O(1)–Cu(1)–N(1)94.3197.9997.9998.96
O1)a–Cu(1)–O(2)95.3293.9293.9293.90
O(1)–Cu(1)–O(2)152.72164.24164.24164.04