Table 2. Comparison of selected geometric data for (I) (Å, °) from calculated (DFT) and X-ray data.

Bonds	X-ray	B3LYP/6–311G(d,p).
N1—C7	1.439 (3)	1.438
N1—C8	1.368 (3)	1.368
N2—C11	1.409 (3)	1.409
N2—C14	1.256 (3)	1.256
C1—O1	1.388 (3)	1.388
C4—C7	1.512 (3)	1.512
C14—C15	1.460 (3)	1.460
N1—C7—C4	112.3 (2)	112.28
C8—N1—C7	123.4 (2)	123.45
C11—N2—C14	121.5 (2)	121.54
N2—C14—C15	122.2 (3)	122.23
C4—C7—N1—C8	−166.3 (2)	−166.34
C15—C14—N2—C11	176.4 (2)	176.39