Table 1. Crystal data and data-collection statistics.
Values in parentheses are for the highest resolution shell.
| Data set | In-house | ESRF |
|---|---|---|
| Space group | C2221 | |
| Unit-cell parameters (Å) | a = 66.6, b = 90.1, c = 85.8 | a = 65.6, b = 88.3, c = 85.2 |
| Source | In-house Cu Kα | ID14-1 |
| Wavelength (Å) | 1.542 | 0.934 |
| No. of observed reflections | 170772 | 209900 |
| No. of unique reflections | 7294 | 13574 |
| Resolution limits (Å) | 30.0–2.7 (2.85–2.7) | 30.0–2.15 (2.27–2.15) |
| Redundancy | 6.0 (5.7) | 5.4 (5.2) |
| Rsym† (%) | 14.2 (47.7) | 10.6 (42.5) |
| Completeness (%) | 99.9 (99.9) | 98.4 (98.4) |
| 〈I/σ(I)〉 | 5.3 (1.6) | 5.7 (1.7) |
†
R
sym = 
, where I
l is the lth observation of reflection h and 〈I
h〉 is the weighted average intensity for all observations l of reflection h.