Table 2. Comparison (X-ray and DFT) of selected bond lengths and angles (Å, °).

Bonds/angles	X-ray	B3LYP/6-311G(d,p)
O1—C1	1.2288 (14)	1.2231
N1—C5	1.3993 (14)	1.3955
N1—C10	1.4742 (14)	1.4727
N1—C1	1.3774 (16)	1.4035
O2—C13	1.3123 (17)	1.3460
O2—C14	1.4491 (17)	1.4399
O3—C13	1.1955 (16)	1.2081
C5—C4	1.4159 (16)	1.4234
C5—C6	1.4011 (17)	1.4062
C4—C3	1.4516 (16)	1.4539
C4—C9	1.4064 (16)	1.4096
C5—N1—C10	120.18 (10)	120.925
C1—N1—C5	123.16 (9)	123.436
C1—N1—C10	116.52 (10)	115.623
C13—O2—C14	116.39 (12)	115.680
N1—C5—C4	120.23 (10)	120.142
N1—C5—C6	119.97 (10)	120.504
C6—C5—C4	119.80 (10)	119.355
C5—C4—C3	117.38 (10)	117.701
C9—C4—C5	118.06 (11)	118.477