CaC9NH10SO6CH3 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a CaC9NH10SO6 framework. In the CaC9NH10SO6 framework, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. The Ca(1)-O(1) bond length is 2.28 Å. The Ca(1)-O(3) bond length is 2.42 Å. The Ca(1)-O(5) bond length is 2.37 Å. The Ca(1)-O(6) bond length is 2.34 Å. There is one shorter (2.32 Å) and one longer (2.45 Å) Ca(1)-O(2) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(1)-C(6) bond length is 1.49 Å. The C(1)-O(3) bond length is 1.28 Å. The C(1)-O(4) bond length is 1.26 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(2)-C(3) bond length is 1.47 Å. The C(2)-O(1) bond length is 1.27 Å. The C(2)-O(2) bond length is 1.28 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-S(1) bond length is 1.72 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(1) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one S(1) atom. The C(6)-S(1) bond length is 1.72 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one O(6) atom. The C(7)-N(1) bond length is 1.35 Å. The C(7)-O(6) bond length is 1.26 Å. In the eighth C site, C(9) is bonded to one N(1), one H(6), one H(7), and one H(8) atom to form corner-sharing CH3N tetrahedra. The C(9)-N(1) bond length is 1.46 Å. The C(9)-H(6) bond length is 1.09 Å. The C(9)-H(7) bond length is 1.10 Å. The C(9)-H(8) bond length is 1.10 Å. In the ninth C site, C(10) is bonded to one N(1), one H(10), one H(11), and one H(9) atom to form corner-sharing CH3N tetrahedra. The C(10)-N(1) bond length is 1.46 Å. The C(10)-H(10) bond length is 1.10 Å. The C(10)-H(11) bond length is 1.09 Å. The C(10)-H(9) bond length is 1.10 Å. N(1) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one O(5) atom. The H(12)-O(5) bond length is 0.99 Å. In the tenth H site, H(13) is bonded in a single-bond geometry to one O(5) atom. The H(13)-O(5) bond length is 0.99 Å. S(1) is bonded in an L-shaped geometry to one C(3) and one C(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1) and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one C(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Ca(1), one H(12), and one H(13) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(7) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 4 [Ca]. The MOF has largest included sphere 1.74 A, density 1.67 g/cm3, surface area 4386.99 m2/g, accessible volume 0.10 cm3/g