Ca2In3C44N4H48(O16Cl)2 crystallizes in the tetragonal P4_2/ncm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Both Ca(1)-O(1) bond lengths are 2.46 Å. Both Ca(1)-O(6) bond lengths are 2.40 Å. Both Ca(1)-O(7) bond lengths are 2.36 Å. Both Ca(1)-O(8) bond lengths are 2.39 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a distorted square pyramidal geometry to two equivalent O(2), two equivalent O(5), and one Cl(1) atom. Both In(1)-O(2) bond lengths are 2.14 Å. Both In(1)-O(5) bond lengths are 2.11 Å. The In(1)-Cl(1) bond length is 2.37 Å. In the second In site, In(2) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(3) and four equivalent O(4) atoms. All In(2)-O(3) bond lengths are 2.18 Å. All In(2)-O(4) bond lengths are 2.44 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.46 Å. The C(1)-O(1) bond length is 1.21 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(2)-C(8) bond length is 1.49 Å. The C(2)-O(3) bond length is 1.23 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(3)-C(6) bond length is 1.52 Å. The C(3)-O(5) bond length is 1.30 Å. The C(3)-O(6) bond length is 1.21 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(1) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(2) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.40 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(4), one C(8), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one N(1), one H(4), and one O(7) atom. The C(10)-N(1) bond length is 1.47 Å. The C(10)-H(4) bond length is 0.96 Å. The C(10)-O(7) bond length is 1.24 Å. In the eleventh C site, C(11) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent H(5), two equivalent H(6), and two equivalent H(7) atoms. Both C(11)-N(1) bond lengths are 1.45 Å. Both C(11)-H(5) bond lengths are 0.94 Å. Both C(11)-H(6) bond lengths are 0.96 Å. Both C(11)-H(7) bond lengths are 0.97 Å. In the twelfth C site, C(12) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent H(10), two equivalent H(8), and two equivalent H(9) atoms. Both C(12)-N(1) bond lengths are 1.45 Å. Both C(12)-H(10) bond lengths are 0.96 Å. Both C(12)-H(8) bond lengths are 0.95 Å. Both C(12)-H(9) bond lengths are 0.97 Å. N(1) is bonded in a 6-coordinate geometry to one C(10), one C(11), one C(12), one N(1), one H(5), and one H(8) atom. The N(1)-N(1) bond length is 1.12 Å. The N(1)-H(5) bond length is 1.48 Å. The N(1)-H(8) bond length is 1.50 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a 3-coordinate geometry to one C(11), one N(1), and one H(6) atom. The H(5)-H(6) bond length is 0.61 Å. In the sixth H site, H(6) is bonded in a 2-coordinate geometry to one C(11) and one H(5) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one C(12) and one N(1) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(8) atom. The H(11)-O(8) bond length is 0.85 Å. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(8) atom. The H(12)-O(8) bond length is 0.85 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one In(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one In(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one In(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one In(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one H(11), and one H(12) atom. Cl(1) is bonded in a single-bond geometry to one In(1) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1 ,3 N1=N[C@H]2OO[C@H]2N=N[C@H]2OO[C@@H]12.[CH2].[CH2].[CH2].[CH2].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H] ,1 N1=N[C@H]2OO[C@H]2N=N[C@H]2OO[C@@H]12.[CH2].[CH2].[CH2].[CH2].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H][H]. Metal clusters: 8 O.O.O=[C]O[In](O[C]=O)O[C]=O.[Cl].[O]O[Ca].[O][C]=O ,4 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: mmm. The MOF has largest included sphere 6.82 A, density 1.18 g/cm3, surface area 3431.69 m2/g, accessible volume 0.47 cm3/g