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note
-
Specifically, the O25 • O25′?distance in the crystal structure of AII is 3.12 Å, suggesting that these two hydroxyl groups are linked by O-H• •O hydrogen bonding. However, there is an inversion centre at the mid-point of O25 • O25′, and therefore an ordered hydrogen-bonding arrangement (i.e., either O25-H46 •O25′?only or O25 •H46′-O25′?only) is not compatible with the crystal symmetry. To resolve this issue, hydrogen atom H46 (and hence also H46′) was given 50% occupancy in the position corresponding to O25-H46• •O25′?hydrogen bonding (and hence with 50% occupancy of O25 • • • H46′-O25′?hydrogen bonding). The remaining 50% occupancy of H46 was in another position in which the O25-H46 bond points towards N19 (the second nearest hydrogen bond acceptor atom to O25, with N19 • O25 distance 3.56 Å).
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