Crystal parameters, data collection and refinement details for the structure of the H/NBI complex.
| Complex | H·NBI1.14 |
| Formula | C374.84H392.48B14.2Cl1.8Co8F56.8N74.24O34.36 |
| Molecular weight | 8255.24 |
| T/K | 100(1) |
| Radiation wavelength/Å | Synchrotron (0.6889) |
| Crystal system | Monoclinic |
| Space group | C2/c |
| a/Å | 33.12481(19) |
| b/Å | 30.0412(2) |
| c/Å | 40.1650(3) |
| β/° | 95.9731(6) |
| V/Å3 | 39 751.6(3) |
| Z | 4 |
| ρ/g cm−3 | 1.379 |
| Crystal size/mm3 | 0.13 × 0.10 × 0.08 |
| μ/mm−1 | 0.409 |
| Data, restraints, parameters | 63 327, 6797, 2523 |
| Final R1, wR2a | 0.0886, 0.3254 |
| Largest diff. peak/hole/e Å−3 | 1.33/−0.74 |
a
The value of R1 is based on ‘observed’ data with I > 2σ(I); the value of wR2 is based on all data.