Table 2.
Crystal data and structure refinement.
| Empirical formula | C56 H46 N4O12 |
| Formula weight | 966.97 |
| Temperature | 298(2) K |
| Wavelength | 1.54178 Å |
| Crystal system | Monoclinic |
| Space group | P 21/c |
| Unit cell dimensions | a = 12.3084(3) Å α = 90° |
| b = 16.4548(4) Å β = 98.2840(10)° | |
| c = 11.8932(2) Å γ = 90° | |
| Volume | 2383.62(9) Å3 |
| Z | 2 |
| Density (calculated) | 1.347 Mg/m3 |
| Absorption coefficient | 0.789 mm−1 |
| F(000) | 1012 |
| Crystal size | 0.364 × 0.105 × 0.017 mm3 |
| Theta range for data collection | 3.629 to 68.264° |
| Index ranges | −14 ≤ h ≤ 14, −19 ≤ k ≤ 19, −14 ≤ l ≤ 12 |
| Reflections collected | 27,160 |
| Independent reflections | 4359 [R(int) = 0.1102] |
| Completeness to theta = 67.679° | 99.8% |
| Refinement method | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 4359/1/330 |
| Goodness-of-fit on F2 | 1.048 |
| Final R indices [I > 2sigma(I)] | R1 = 0.0668, wR2 = 0.1691 |
| R indices (all data) | R1 = 0.0988, wR2 = 0.1936 |
| Largest diff. peak and hole | 0.747 and −0.269 e·Å−3 |