| Crystal data |
| Chemical formula |
C52H40N16O16·0.167H2O |
|
M
r
|
1148.02 |
| Crystal system, space group |
Orthorhombic, P
b
c
n
|
| Temperature (K) |
294 |
|
a, b, c (Å) |
18.8065 (10), 10.0745 (6), 28.847 (3) |
|
V (Å3) |
5465.6 (7) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
0.91 |
| Crystal size (mm) |
0.39 × 0.30 × 0.04 |
| |
| Data collection |
| Diffractometer |
Xcalibur, Sapphire3, Gemini Ultra |
| Absorption correction |
Analytical (ABSFAC; Clark & Reid, 1998 ▸) |
|
T
min, T
max
|
0.778, 0.973 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
14675, 4439, 3036 |
|
R
int
|
0.038 |
| (sin θ/λ)max (Å−1) |
0.581 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.054, 0.159, 1.03 |
| No. of reflections |
4439 |
| No. of parameters |
392 |
| No. of restraints |
3 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.19, −0.18 |
