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Figure 6
Static deformation density Δρ(r) maps in intermolecular regions of (a) IDT and (b) SePA. Isosurfaces are drawn at ±0.05 e Å−3 levels: δ− and δ+ isosurfaces are shown in blue and red, respectively. The blue isosurface in front of the S2 atom corresponds to a δ− region in the plane bis­ecting the C1—S2—C2 angle perpendicularly at S2. Maps and relevant topological CPs of the function L(r) [L(r) = −∇2ρ(r)] for (c) IDT and (d) SePA: CC sites correspond to (3,−3) CPs (yellow) for Se, I and O atoms, and to the (3,−1) CP (green) for S atoms; CD sites correspond to the (3,−1) CP (green) for the Se atom, and to the (3,+1) CPs (pink) for S and Se atoms. All the represented CPs are close to interaction planes. Bond paths (dotted lines) and BCPs (small green circles) associated with the synthon are shown in (c) and (d) and drawn with the AIMAll software (Keith, 2019BB43).

IUCrJ
Volume 12| Part 3| May 2025|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525001447