| Limiting indices | −14 ≤ h ≤ 14, −16 ≤ k ≤ 16, −24 ≤ l ≤ 24 | −8 h ≤ h ≤ 8, −15 ≤ k ≤ 15, −44 ≤ l ≤ 39 |
| Reflflections collected/unique | 48,453/12,047 | 20,312/6222 |
| R (int) | 0.0658 | 0.0434 |
| Data/restraints/parameters | 12,047/0/712 | 6222/0/349 |
| Final R indices [I > 2σ (I)] | R1 = 0.0679, wR2 = 0.1547 | R1 = 0.0437, wR2 = 0.1010 |
| R indices (all data) | R1 = 0.1163, wR2 = 0.1840 | R1 = 0.0652, wR2 = 0.1146 |
| Largest diff. peak and hole | 1.857 and −0.995 e.A−3 | 0.558 and −0.457 e.A−3 |