Table 2. Main Bond Lengths (Å) and Bond Angles (°) by X-ray and DFT Calculations for DDD and MDD.

DDD			MDD
	Å			Å
bond	exp.	calc.	bond	exp.	calc.
C7–C8	1.384(3)	1.405	C7–C8	1.398(2)	1.399
C3–C7	1.374(3)	1.385	C6–C7	1.380(2)	1.383
O5–C9	1.214(3)	1.204	O7–C4	1.2096 (19)	1.202
O6–C11	1.222(3)	1.237	O8–C5	1.2211 (17)	1.223
O8–C11	1.350(3)	1.367	O6–C5	1.3559(19)	1.361
O8–C10	1.425(4)	1.446	O6–C3	1.4450(17)	1.448
O7–C9	1.367(3)	1.391	O5–C4	1.3634(2)	1.384
O7–C10	1.432(3)	1.418	O5–C3	1.433(2)	1.422
N (1)–C (14)	1.339(3)	1.324	N1–C14	1.374(3)	1.381
N (1)–C (15)	1.377(3)	1.389	N1–C16	1.330(2)	1.332

DDD			MDD
angle	(°)		angle	(°)
C3–C7–C8	128.81(19)	132.18	C7–C8–C10	117.72(12)	117.71
C7–C8–C9	120.20(2)	116.72	C7–C8–C9	122.06(13)	123.13
C7–C8–C11	120.70(2)	124.30	C10–C8–C9	119.07(12)	118.31
C9–C8–C11	118.00(2)	118.29	C6–C7–C8	130.91(13)	132.88
C7–C3–C4	119.43(17)	116.12	C7–C6–C5	117.84(12)	116.39
C7–C3–C2	121.33(18)	124.57	C7–C6–C4	123.61(13)	123.99