| Refinement on F2 | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| R[F2 > 2σ(F2)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.084 | H atoms treated by a mixture of independent and constrained refinement |
| S = 1.04 | w = 1/[σ2(Fo2) + (0.0495P)2 + 0.0905P] where P = (Fo2 + 2Fc2)/3 |
| 1532 reflections | (Δ/σ)max = 0.001 |
| 100 parameters | Δρmax = 0.45 e Å−3 |
| 1 restraint | Δρmin = −0.30 e Å−3 |