Figure 1

Initial unit cell structures. The (a) and (b) is a point of view from a-axis, (c) and (d) a point of view from b-axis, (e) and (f) is one layer of view from c-axis. The C, H, N, and O atoms of the host ICM-102 molecules are gray, white, blue, and red, respectively. The H, N, and O atoms of the guest molecules are green, cyan, and pink, respectively. The same representations will be used hereafter.