Lone pair/π-hole interactions in the edge-to-face stacking of the criss-cross construction molecule: Towards thermally stability, low sensitivity, and high detonation performance

4-Azasydnone-3,5-dinitropyrazole exhibits a criss-cross construction with abundant lone pair/π-hole interactions in its edge-to-face packing structure which give rise to thermally stability, low sensitivity, and high detonation performance.