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it seems inappropriate that all the H atoms for this structure were placed in calculated positions.  While H3A is bound to O3 with a distance of 0.83 Å, the O6-H3A distance is only 1.58 Å.  It seems that the H3A atom should be independently refined to some point between O3 and O6.  I have to wonder whether a better model would be that both carboxylates are deprotonated, and that there are two H+ cations in the structure to balance the charge.

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