Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | Rigaku FR-E+ SuperBright rotating-anode generator |
| Wavelength (Å) | 1.5418 |
| Temperature (K) | 100 |
| Detector | Rigaku Saturn 944+ CCD |
| Crystal-to-detector distance (mm) | 50 |
| Rotation range per image (°) | 1.00 |
| Total rotation range (°) | 150 |
| Exposure time per image (s) | 20 |
| Space group | P3221 |
| a, b, c (Å) | 103.22, 103.22, 49.15 |
| α, β, γ (°) | 90, 90, 120 |
| Resolution range (Å) | 50–1.950 (2.000–1.950) |
| Total No. of reflections | 208503 (8889) |
| No. of unique reflections | 22257 (1641) |
| Completeness (%) | 99.900 (100.000) |
| Multiplicity | 9.4 (5.4) |
| 〈I/σ(I)〉 | 26.410 (2.23) |
| R meas | 0.056 (0.699) |
| CC1/2 | 99.8 (74.9) |
| Overall B factor from Wilson plot (Å2) | 36.7 |