Table 2. Data collection and processing, survey of refinements.

Beam size (mm)	0.6 0.6
Scan mode
Scan range ()/ No. of scan steps	0.18/120
Resolution, s high/s max (1)	0.781/1.00
Completeness within s high/s max (%)	100/54.5
Total No. of reflections/unique reflections	8753/4729
R merge(all)/R merge(obs)/R sigma(all)	0.0123/0.0121/0.0146
Unique reflections with F 2 > 2(F 2) (NO)	3879
No. reflections/restraints/variables (NV)	4711/0/207
Final (shift/e.s.d.), max/mean	0.019/0.002
Final R indices [F 2 > 2(F 2)]†	R(F) = 0.0236, wR(F 2) = 0.0579
Final R indices (all data)	R(F) = 0.0371, wR(F 2) = 0.0608
Weight parameters w A and w B	0.0364/0.0
Goodness of fit (GOF) on F 2 ‡	0.997
Flack x parameter	0.008(31)
Non-bonding extrema in final electron density (e3)	0.19 to 0.19

^† w = 1/[²(F _o ²) + (w _A P)² + w _B P], where P = [max (F _o ², 0) + 2F _c ²]/3; R(F) = ||F _o| |F _c||/|F _o|; wR(F ²) = {[w(F _o ² F _c ²)²]/[w(F _o ²)²]}^1/2.

^‡GOF = [w(F _o ² F _c ²)²/(NO NV)]^1/2.