Table 2.

Isotropic chemical shifts (ppm) for the title molecule, both experimental and theoretical (13C and 1H).

Atom	Experimental	B3LYP/6-31G(d,p)
1-C	128.84	127.29
2-C	129.14	128.20
3-C	132.51	135.67
4-C	129.20	133.14
5-C	128.89	128.00
6-C	191.30	159.87
11-C	62.17	67.24
13-C	163.91	157.64
14-C	115.11	126.54
15-C	116.34	126.79
16-C	157.39	153.11
18-C	140.22	152.19
28-C	68.91	70.68
32- C	16.68	25.38
37-C	70.26	75.35
41- C	16.79	27.34
7-H	6.75	8.16
8-H	7.75	6.17
9-H	7.77	7.17
10-H	6.98	6.16
12-H	4.80	3.87
17-H	7.24	8.17
19-H	7.35	8.17
20-H	8.08	9.42
21-H	8.10	9.51
23-H	4.83	4.05
26-H	9.80	9.93
29-H	3.84	5.06
33-H	1.13	1.97
34-H	1.13	1.64
35-H	1.13	0.94
36-H	3.84	5.06
38- H	3.99	5.36
39- H	3.99	5.38
42-H	1.13	2.05
43-H	1.13	2.72
43- H	1.13	3.00