Table 2. Experimental and calculated bond lengths (Å).

Bond	X-ray	B3LYP (6–311G*)
O1—C1	1.425 (2)	1.4208
O1—C2	1.374 (3)	1.3744
N1—C7	1.394 (2)	1.3872
N1—C8	1.438 (5)	1.4567
C2—C3	1.378 (2)	1.3859
C3—C4	1.399 (2)	1.4104
C4—C5	1.389 (2)	1.3951
C5—C6	1.386 (2)	1.3964
C6—C7	1.385 (2)	1.3972
C2—C7	1.408 (2)	1.4189
C8—C9	1.498 (6)	1.5139
C9—C10	1.389 (3)	1.400)
C10—C11	1.379 (3)	1.3921
C11—C12	1.380 (2)	1.3966
C12—C13	1.377 (3)	1.3923
C13—C14	1.383 (3)	1.3965
C9—C14	1.382 (2)	1.3976
C4—C4i	1.491 (2)	1.4823

Symmetry code: (i) −x, −y, −z + 1.