XRD-exp. bond lengths (Å) and angles (°) compared to the DFT-calculated.

Bond no.	Bonds		Exp. XRD	DFT	Angles no.	Angles (°)			Exp. XRD	DFT
1	S1	C4	1.713	1.7431	1	C4	S1	C1	91.4	91.25
2	S1	C1	1.698	1.7276	2	O1	C5	N1	122.4	121.76
3	C5	O1	1.234	1.2287	3	O1	C5	C4	122.3	122.57
4	C5	N1	1.327	1.378	4	N1	C5	C4	115.3	115.68
5	C5	C4	1.474	1.4789	5	C5	N1	N2	122	119.62
6	N1	N2	1.411	1.4141	6	C5	N1	H1A	122	118.72
7	N1	H1A	0.84	1.0111	7	N2	N1	H1A	113	113.2
8	C4	C3	1.376	1.3773	8	S1	C4	C5	118.1	117.79
10	C3	C2	1.408	1.4222	9	S1	C4	C3	111.4	111.15
11	N2	H2A	0.88	1.0207	10	C5	C4	C3	130.5	131.04
12	N2	H2B	0.89	1.023	11	C4	C3	C2	111.9	112.99
14	C2	C1	1.347	1.3716	12	N1	N2	H2A	107	106.93
					13	N1	N2	H2B	107	106.48
					14	H2A	N2	H2B	104	105.03
					15	C3	C2	C1	112.7	112.31
					16	S1	C1	C2	112.6	112.29