Table 3. Experimental details.

	(I)	(II)
Crystal data
Chemical formula	C17H13N3OS2	C17H12BrN3OS2
M r	339.42	418.33
Crystal system, space group	Monoclinic, P21/c	Monoclinic, C2/c
Temperature (K)	100	100
a, b, c (Å)	12.901 (3), 5.5160 (11), 23.143 (5)	37.210 (7), 4.0000 (8), 28.450 (6)
β (°)	105.32 (3)	128.69 (3)
V (Å3)	1588.4 (6)	3305.2 (18)
Z	4	8
Radiation type	Synchrotron, λ = 0.96990 Å	Synchrotron, λ = 0.96990 Å
μ (mm−1)	0.81	1.56
Crystal size (mm)	0.15 × 0.10 × 0.05	0.07 × 0.05 × 0.03
Data collection
Diffractometer	MAR CCD	MAR CCD
Absorption correction	Multi-scan (SCALA; Evans, 2006 ▸)	Multi-scan (SCALA; Evans, 2006 ▸)
T min, T max	0.870, 0.950	0.880, 0.930
No. of measured, independent and observed [I > 2σ(I)] reflections	26393, 3395, 2899	13698, 3267, 2523
R int	0.033	0.065
(sin θ/λ)max (Å−1)	0.642	0.641
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S	0.036, 0.095, 1.03	0.040, 0.092, 1.02
No. of reflections	3395	3267
No. of parameters	209	217
H-atom treatment	H-atom parameters constrained	H-atom parameters constrained
Δρmax, Δρmin (e Å−3)	0.32, −0.32	0.62, −0.78

Computer programs: Automar (MarXperts, 2015 ▸), i MOSFLM (Battye et al., 2011 ▸), SHELXS97 and SHELXTL (Sheldrick, 2008 ▸) and SHELXL2014 (Sheldrick, 2015 ▸).