The systematic absences in the hkl file pointed to P212121 being the space group, which is what it was processed in. As for the peaks, the highest peaks are 3.92 at 2.72 A from an oxygen (Q1), 3.67 at 2.74 A from an oxygen (Q2), and 2.68 at 2.75 A from an oxygen (Q3). Q1 and Q3 seem to be about 2.82 A from each other and both appear to coordinate in the center of the cyclic molecule. Filling these densities decreases the R1 value, but the atoms do not refine well. I have been using ShelXle for refinements and visualization but am new to the software and small molecule refinement.
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