Original Calculations mz315

Two sets of calculations were performed - one including the cations, one excluding the cations. The only adjustment that needs to be made to the CTRL file for the structure excluding the cations is increasing RMAXS in Category STR to 6. For the structure that includes the amines, OMMAX1 and OMMAX2 in Category SCALE were increased to .19 .21 .23 and .47 .52 .57 and RMAXS in Category STR was increased to 6.

When making the structure file, maximum bond lengths had to be increased in order to draw all desired bonds.

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