Calculated Exp.
BI-NMeS BI-NMeS dimer BI-NMeSH BI-NSMe  (Conf1) BI-NSMe Conf2) Average
A 112.2 113.0 114.1 125.4 112.3 112.2 114.9 115.4
B 128.7 129.0 128.5 128.3 127.8 127.4 128.3 122.4
C 128.5 128.9 127.6 127.7 127.8 128.3 128.1 122.4
D 112.7 114.9 112.0 111.3 125.0 125.8 116.9 115.4
E 30.9 32.7 30.4 31.9 20.6 18.2 27.4 14.8
G 137.4 137.2 138.3 152.1 142.0 141.6 141.4 140.5
H 141.6 142.4 141.0 144.0 151.5 153.3 145.6 140.5
I 181.4 180.3 180.6 156.5 160.6 156.7 169.4 151.5
*Averaged values for the methyl hydrogens
Table 2: The calculated and experimental [21] 13C NMR chemical shifts in ppm.