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´óÉñÃÇ£¬°ïÎÒ·Òëһϰɡ£¡£¡£·Ç³£¸Ðл°¡¡£¡£¡£An explanation can be added to the refinement section of the manuscript that all of the water hydrogen atoms could not be easily located, some were included in idealized geometries that yielded favorable hydrogen-bond interactions. The hydrogen atoms on O10 (a coordinated water) also needed to be re-idealized, one of them was in an unusual geometry. Certainly these needed to be correct no matter what the final outcome of the lattice water hydrogen atoms. If the C-alert that there is negative residual density near the water oxygen atoms persists, add a vrf to the effect that the water atoms were located in idealized positions yielding reasonable H-bond interactions, they were not able to be reliably located from a difference Fourier map. |
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