Table 1.  Crystal data and structure refinement for sb4_0ma_a.
Identification code 	shelx
Empirical formula 	C9 H11 N3 S
Formula weight 	193.27
Temperature 	296(2) K
Wavelength 	0.71073 Å
Crystal system 	Monoclinic
Space group 	P 21/c
Unit cell dimensions	a = 13.2482(9) Å	a= 90°.
	b = 8.2243(4) Å	b= 111.265(3)°.
	c = 10.2827(7) Å	g = 90°.
Volume	1044.09(11) Å3
Z	4
Density (calculated)	1.230 Mg/m3
Absorption coefficient	0.269 mm-1
F(000)	408
Crystal size	0.400 x 0.400 x 0.030 mm3
Theta range for data collection	2.976 to 24.999°.
Index ranges	-15<=h<=15, -9<=k<=9, -11<=l<=12
Reflections collected	4683
Independent reflections	1803 [R(int) = 0.0621]
Completeness to theta = 24.999°	97.9 % 
Refinement method	Full-matrix least-squares on F2
Data / restraints / parameters	1803 / 0 / 119
Goodness-of-fit on F2	1.031
Final R indices [I>2sigma(I)]	R1 = 0.0558, wR2 = 0.1069
R indices (all data)	R1 = 0.1115, wR2 = 0.1270
Extinction coefficient	n/a
Largest diff. peak and hole	0.171 and -0.230 e.Å-3

Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)
for sb4_0ma_a.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.
________________________________________________________________________________
	x	y	z	U(eq)
________________________________________________________________________________
C(1)	756(2)	4066(4)	3638(3)	37(1)
C(2)	1847(2)	6844(4)	6336(3)	39(1)
C(3)	2568(2)	7016(4)	7771(3)	38(1)
C(4)	2945(3)	8546(4)	8304(4)	45(1)
C(5)	3706(3)	8731(4)	9623(4)	49(1)
C(6)	4132(3)	7412(5)	10462(3)	50(1)
C(7)	3732(3)	5882(4)	9948(3)	56(1)
C(8)	2967(3)	5679(4)	8644(3)	49(1)
C(9)	5002(3)	7603(5)	11888(4)	71(1)
N(1)	1048(2)	2701(3)	4375(3)	58(1)
N(2)	980(2)	5460(3)	4360(3)	39(1)
N(3)	1587(2)	5456(3)	5761(3)	36(1)
S(1)	173(1)	4098(1)	1883(1)	47(1)
________________________________________________________________________________
Table 3.   Bond lengths [Å] and angles [°] for sb4_0ma_a.
_____________________________________________________
C(1)-N(1) 	1.331(3)
C(1)-N(2) 	1.340(3)
C(1)-S(1) 	1.686(3)
C(2)-N(3) 	1.274(4)
C(2)-C(3) 	1.444(4)
C(2)-H(2) 	0.9300
C(3)-C(4) 	1.391(4)
C(3)-C(8) 	1.397(4)
C(4)-C(5) 	1.374(4)
C(4)-H(4) 	0.9300
C(5)-C(6) 	1.373(4)
C(5)-H(5) 	0.9300
C(6)-C(7) 	1.393(4)
C(6)-C(9) 	1.509(4)
C(7)-C(8) 	1.366(4)
C(7)-H(7) 	0.9300
C(8)-H(8) 	0.9300
C(9)-H(9A) 	0.9600
C(9)-H(9B) 	0.9600
C(9)-H(9C) 	0.9600
N(1)-H(1A) 	0.8600
N(1)-H(1B) 	0.8600
N(2)-N(3) 	1.372(3)
N(2)-H(2A) 	0.8600

N(1)-C(1)-N(2)	116.5(3)
N(1)-C(1)-S(1)	123.2(2)
N(2)-C(1)-S(1)	120.2(2)
N(3)-C(2)-C(3)	122.0(3)
N(3)-C(2)-H(2)	119.0
C(3)-C(2)-H(2)	119.0
C(4)-C(3)-C(8)	117.4(3)
C(4)-C(3)-C(2)	120.0(3)
C(8)-C(3)-C(2)	122.4(3)
C(5)-C(4)-C(3)	121.3(3)
C(5)-C(4)-H(4)	119.4
C(3)-C(4)-H(4)	119.4
C(6)-C(5)-C(4)	121.3(3)
C(6)-C(5)-H(5)	119.3
C(4)-C(5)-H(5)	119.3
C(5)-C(6)-C(7)	117.5(3)
C(5)-C(6)-C(9)	121.5(3)
C(7)-C(6)-C(9)	121.0(3)
C(8)-C(7)-C(6)	121.9(3)
C(8)-C(7)-H(7)	119.1
C(6)-C(7)-H(7)	119.1
C(7)-C(8)-C(3)	120.5(3)
C(7)-C(8)-H(8)	119.7
C(3)-C(8)-H(8)	119.7
C(6)-C(9)-H(9A)	109.5
C(6)-C(9)-H(9B)	109.5
H(9A)-C(9)-H(9B)	109.5
C(6)-C(9)-H(9C)	109.5
H(9A)-C(9)-H(9C)	109.5
H(9B)-C(9)-H(9C)	109.5
C(1)-N(1)-H(1A)	120.0
C(1)-N(1)-H(1B)	120.0
H(1A)-N(1)-H(1B)	120.0
C(1)-N(2)-N(3)	120.5(2)
C(1)-N(2)-H(2A)	119.8
N(3)-N(2)-H(2A)	119.8
C(2)-N(3)-N(2)	116.2(2)
_____________________________________________________________
Symmetry transformations used to generate equivalent atoms: 

Table 4.   Anisotropic displacement parameters (Å2x 103)for sb4_0ma_a.  The anisotropic
displacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]
______________________________________________________________________________
	U11	U22	U33	U23	U13	U12
______________________________________________________________________________
C(1)	41(2) 	40(2)	28(2) 	2(2)	13(2) 	0(2)
C(2)	40(2) 	40(2)	36(2) 	-2(2)	11(2) 	1(2)
C(3)	32(2) 	50(2)	30(2) 	-5(2)	8(2) 	-2(2)
C(4)	45(2) 	48(2)	41(2) 	-6(2)	15(2) 	-1(2)
C(5)	47(2) 	58(2)	41(2) 	-15(2)	14(2) 	-8(2)
C(6)	37(2) 	80(3)	31(2) 	-10(2)	10(2) 	-9(2)
C(7)	59(2) 	66(2)	33(2) 	6(2)	4(2) 	0(2)
C(8)	53(2) 	46(2)	42(2) 	-3(2)	8(2) 	-5(2)
C(9)	56(2) 	106(3)	40(3) 	-13(2)	6(2) 	-13(2)
N(1)	95(2) 	37(2)	31(2) 	0(1)	8(2) 	2(2)
N(2)	53(2) 	31(1)	30(2) 	-2(1)	11(1) 	-1(1)
N(3)	40(2) 	41(2)	23(2) 	-2(1)	8(1) 	-4(1)
S(1)	70(1) 	39(1)	28(1) 	-4(1)	12(1) 	-6(1)
______________________________________________________________________________
Table 5.   Hydrogen coordinates ( x 104) and isotropic displacement parameters (Å2x 103)
for sb4_0ma_a.
________________________________________________________________________________
	x 	y 	z 	U(eq)
________________________________________________________________________________

H(2)	1564	7774	5817	47
H(4)	2677	9462	7757	54
H(5)	3938	9770	9955	59
H(7)	3992	4974	10509	67
H(8)	2711	4642	8335	59
H(9A)	5456	8511	11881	106
H(9B)	5433	6632	12124	106
H(9C)	4672	7788	12566	106
H(1A)	1362	2745	5267	70
H(1B)	922	1774	3958	70
H(2A)	740	6365	3942	47
________________________________________________________________________________
Table 6.  Torsion angles [°] for sb4_0ma_a.
________________________________________________________________
N(3)-C(2)-C(3)-C(4)	171.4(3)
N(3)-C(2)-C(3)-C(8)	-4.4(5)
C(8)-C(3)-C(4)-C(5)	1.9(5)
C(2)-C(3)-C(4)-C(5)	-174.0(3)
C(3)-C(4)-C(5)-C(6)	0.7(5)
C(4)-C(5)-C(6)-C(7)	-2.6(5)
C(4)-C(5)-C(6)-C(9)	177.4(3)
C(5)-C(6)-C(7)-C(8)	2.0(5)
C(9)-C(6)-C(7)-C(8)	-178.0(3)
C(6)-C(7)-C(8)-C(3)	0.6(5)
C(4)-C(3)-C(8)-C(7)	-2.5(5)
C(2)-C(3)-C(8)-C(7)	173.3(3)
N(1)-C(1)-N(2)-N(3)	7.2(5)
S(1)-C(1)-N(2)-N(3)	-170.8(2)
C(3)-C(2)-N(3)-N(2)	-174.1(3)
C(1)-N(2)-N(3)-C(2)	173.6(3)
________________________________________________________________
Symmetry transformations used to generate equivalent atoms: 

Table 7.  Hydrogen bonds for sb4_0ma_a [Å and °].
____________________________________________________________________________
D-H...A	d(D-H)	d(H...A)	d(D...A)	<(DHA)
____________________________________________________________________________
 N(1)-H(1B)...S(1)#1	0.86	2.60	3.398(3)	153.9
 N(2)-H(2A)...S(1)#2	0.86	2.55	3.391(2)	166.9
____________________________________________________________________________
Symmetry transformations used to generate equivalent atoms: 
#1 -x,y-1/2,-z+1/2    #2 -x,y+1/2,-z+1/2