CaC4H20S4(NO6)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CaC4H20S4(NO6)2 cluster. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent S(1)CNO2 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(3), one H(4), and one S(1) atom. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one H(2), one H(5), one H(6), and one S(2) atom. N(1) is bonded in a distorted bent 120 degrees geometry to one S(1) and one S(2) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(6) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(3) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(3) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one C(1), one N(1), one O(1), and one O(2) atom to form distorted SCNO2 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra and  a cornercorner with one S(2)CNO2 tetrahedra. The corner-sharing octahedral tilt angles are 33°. In the second S site, S(2) is bonded to one C(2), one N(1), one O(4), and one O(5) atom to form distorted corner-sharing SCNO2 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one H(8), and one H(9) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ca(1), one H(10), and one H(7) atom.
CaC4H20S4(NO6)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CaC4H20S4(NO6)2 cluster. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent S(1)CNO2 tetrahedra. Both Ca(1)-O(2) bond lengths are 2.38 Å. Both Ca(1)-O(3) bond lengths are 2.35 Å. Both Ca(1)-O(6) bond lengths are 2.37 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(3), one H(4), and one S(1) atom. The C(1)-H(1) bond length is 1.10 Å. The C(1)-H(3) bond length is 1.10 Å. The C(1)-H(4) bond length is 1.09 Å. The C(1)-S(1) bond length is 1.77 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one H(2), one H(5), one H(6), and one S(2) atom. The C(2)-H(2) bond length is 1.10 Å. The C(2)-H(5) bond length is 1.10 Å. The C(2)-H(6) bond length is 1.10 Å. The C(2)-S(2) bond length is 1.77 Å. N(1) is bonded in a distorted bent 120 degrees geometry to one S(1) and one S(2) atom. The N(1)-S(1) bond length is 1.60 Å. The N(1)-S(2) bond length is 1.62 Å. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(6) atom. The H(7)-O(6) bond length is 0.99 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(3) atom. The H(8)-O(3) bond length is 1.00 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(3) atom. The H(9)-O(3) bond length is 0.99 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(6) atom. The H(10)-O(6) bond length is 0.99 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one C(1), one N(1), one O(1), and one O(2) atom to form distorted SCNO2 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra and  a cornercorner with one S(2)CNO2 tetrahedra. The corner-sharing octahedral tilt angles are 33°. The S(1)-O(1) bond length is 1.46 Å. The S(1)-O(2) bond length is 1.48 Å. In the second S site, S(2) is bonded to one C(2), one N(1), one O(4), and one O(5) atom to form distorted corner-sharing SCNO2 tetrahedra. The S(2)-O(4) bond length is 1.47 Å. The S(2)-O(5) bond length is 1.46 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one H(8), and one H(9) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ca(1), one H(10), and one H(7) atom.