“…C]O. [31][32][33][34][35] C6-C5-N7-N12, N7-N12-C13-C14 and C5-N7-N12-C13 torsion angles were calculated as 178.9, À0.3, 169.6, À1.1, À178.5 and 179.1 by SCXRD and 179.1, 179, 169.6, 142.2, 175.7 and 176.2 by DFT respectively (Table 4). When we compare the Table 4 values, between the calculated and observed geometrical parameters, there were some differences.…”