Table 3. Data-reduction and initial refinement statistics.

	X-ray	Neutron
Source	Cu Kα	ILL
Detector	MAR 345	LADI-III
Wavelength (Å)	1.54	3.2–4.2
Space group	P42212
Unit-cell parameters	a = b = 69.5, c = 97.4
Reflections, measured/unique	395507/17127	61431/12051
Resolution range (Å)	29.62–1.98	56.80–2.00
Rcryst/Rfree test-set reflections	15227/1705	10725/1071
Rcryst/Rfree	0.141/0.189	0.278/0.298