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. 2021 Apr 6;7(4):e06675. doi: 10.1016/j.heliyon.2021.e06675

Table 9.

Atomic population variations (Hirshfeld), Reagent → TSOC and TSOC → Product. The highlighted values are the most remarkable.

Atoms Reagent → TSOC TSOC → Product Atoms Reagent → TSOC TSOC → Product
1 -0.0108 0.0159 12 0.0068 -0.0008
2 -0.0014 -0.0268 13 0.0002 0.0010
3 0.0090 -0.0295 14 0.0014 -0.0007
4 -0.0152 0.0187 15 0.0016 0.0002
5 -0.0041 0.0004 16 -0.0001 -0.0003
6 -0.0059 0.0003 17 0.0007 -0.0003
7 -0.0012 0.0125 18 0.0016 -0.0004
8 0.0046 0.0036 19 0.0004 -0.0001
9 0.0047 0.0042 20 0.0006 0.0004
10 -0.0007 0.0050 21 0.0002 -0.0002
11 0.0069 -0.0032 22 0.0006 -0.0002