Parameters	X-RAY	AM1	PM3	HFa	DFT/B3LYPa
C8 N1	1.276 (19)	1.292	1.302	1.262	1.293
C2 O1	1.355418)	1.368	1.357	1.336	1.344
C1 C6	1.396 (2)	1.406	1.401	1.393	1.406
C1 C8	1.448 (2)	1.466	1.459	1.467	1.449
C1 C2	1.397 (2)	1.408	1.411	1.402	1.423
N1 C9	1.418 (19)	1.409	1.431	1.408	1.406
C9 C10	1.384 (2)	1.414	1.401	1.391	1.403
C12 Cl1	1.734 (15)	1.699	1.684	1.743	1.758
C5 O2	1.3756 (18)	1.385	1.386	1.355	1.371
C11 C12 Cl1	120.72 (12)	119.860	119.505	119.595	119.538
C6 C5 O2	115.56 (14)	114.847	113.926	116.374	116.232
C6 C1 C8	119.18 (13)	116.153	118.078	118.004	119.327
C9 N1 C8	121.22 (13)	121.780	122.176	120.342	121.253
C14 C9 N1	124.68 (13)	123.445	122.813	122.881	123.392
N1 C8 C1	122.35 (14)	123.800	119.635	123.408	122.250
N1 C9 C10	117.10 (13)	117.991	116.829	118.015	117.770
C8 C1 C2 O1	-0.9 (2)	-0.050	-0.030	-0.111	-0.085
C6 C5 O2 C7	-172.96 (15)	179.476	179.983	179.698	-179.874
C10 C9 N1 C8	-172.84 (13)	-149.450	179.999	62.793	-147.450
N1 C8 C1 C6	177.90 (14)	-177.484	-0.066	-179.307	-179.448
C1 C8 N1 C9	-178.85 (13)	-179.157	179.991	-178.540	-177.303