Figure 1
The asymmetric unit of (3), with displacement ellipsoids drawn at the 50% probability level. H-atom radii are arbitrary. The difference density synthesis suggested the presence of two H atoms bonded to O8 on one molecule and O108 on the other, each with 50% site occupancy. Atoms O37 and O38 carry three H atoms with 33% site occupancy. Atom O39 carries four H atoms with 25% site occupancy. This abnormal water molecule geometry is needed to explain the complex hydrogen-bond network (see Comment). |