A Rigaku D/Max-2550PC diffractometer was used to acquire PXRD patterns of the two Sor-Tos crystal habits (Rigaku, Tokyo, Japan). A rotating-anode Cu-target X-ray (λ = 1.5406 Å) worked at 40 kV, 250 mA, in the scanning range of 3.0 to 40.0° and scanning speed of 5°/min with an increasing step size of 0.02° and count time of 0.5~2 s. The calculated PXRD pattern of Sor-Tos was obtained from its SC-XRD data (CCDC No. 813503) [27] using Mercury 3.8 [29].

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