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Spin-orbit coupling in crystals is known to lead to unusual directiondependent exchange interactions, however understanding of the consequeces ofsuch effects in molecular crystals is incomplete. Here we perform fourcomponent relativistic density functional theory computations on themulti-nuclear molecular crystal {Mo$_3$S$_7$(dmit)$_3$} and show that bothintra- and inter-molecular spin-orbit coupling are significant. We determine along-range relativistic single electron Hamiltonian from first principles byconstructing Wannier spin-orbitals. We analyse the various contributionsthrough the lens of group theory. Intermolecular spin-orbit couplings likethose found here are known to lead to quantum spin-Hall and topologicalinsulator phases on the 2D lattice formed by the tight-binding model predictedfor a single layer of {Mo$_3$S$_7$(dmit)$_3$}.

Spin-orbit coupling in {Mo$_3$S$_7$(dmit)$_3$}