Ca2C22H16(N2O3)3H2O crystallizes in the monoclinic Pc space group. The structure consists of two water molecules inside a Ca2C22H16(N2O3)3 framework. In the Ca2C22H16(N2O3)3 framework, there are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted octahedral geometry to one N(1), one O(10), one O(2), one O(3), one O(4), and one O(5) atom. The Ca(1)-N(1) bond length is 2.47 Å. The Ca(1)-O(10) bond length is 2.39 Å. The Ca(1)-O(2) bond length is 2.25 Å. The Ca(1)-O(3) bond length is 2.26 Å. The Ca(1)-O(4) bond length is 2.36 Å. The Ca(1)-O(5) bond length is 2.27 Å. In the second Ca site, Ca(2) is bonded in a distorted pentagonal pyramidal geometry to one N(5), one N(6), one O(1), one O(6), one O(7), and one O(8) atom. The Ca(2)-N(5) bond length is 2.48 Å. The Ca(2)-N(6) bond length is 2.56 Å. The Ca(2)-O(1) bond length is 2.27 Å. The Ca(2)-O(6) bond length is 2.26 Å. The Ca(2)-O(7) bond length is 2.32 Å. The Ca(2)-O(8) bond length is 2.40 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-N(2) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(1) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-N(1) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.29 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-N(1) bond length is 1.33 Å. The C(5)-N(2) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted water-like geometry to one C(5), one C(7), one H(1), and one H(2) atom. The C(6)-C(7) bond length is 1.51 Å. The C(6)-H(1) bond length is 1.10 Å. The C(6)-H(2) bond length is 1.10 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-C(9) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(7), and one H(3) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-H(3) bond length is 1.09 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(9)-H(4) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(8), one N(3), and one H(5) atom. The C(10)-N(3) bond length is 1.35 Å. The C(10)-H(5) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one N(3) and one H(6) atom. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(6) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(12)-C(13) bond length is 1.50 Å. The C(12)-O(5) bond length is 1.27 Å. The C(12)-O(6) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one N(4) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-N(4) bond length is 1.38 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one N(5) atom. The C(14)-C(15) bond length is 1.49 Å. The C(14)-N(5) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.26 Å. The C(15)-O(8) bond length is 1.29 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(17), one N(4), and one N(5) atom. The C(16)-C(17) bond length is 1.49 Å. The C(16)-N(4) bond length is 1.35 Å. The C(16)-N(5) bond length is 1.33 Å. In the seventeenth C site, C(17) is bonded in a distorted water-like geometry to one C(16), one C(18), one H(7), and one H(8) atom. The C(17)-C(18) bond length is 1.52 Å. The C(17)-H(7) bond length is 1.10 Å. The C(17)-H(8) bond length is 1.10 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-C(20) bond length is 1.40 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(9) atom. The C(19)-H(9) bond length is 1.09 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(18), one C(22), and one H(10) atom. The C(20)-C(22) bond length is 1.40 Å. The C(20)-H(10) bond length is 1.09 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(11) atom. The C(21)-N(6) bond length is 1.35 Å. The C(21)-H(11) bond length is 1.09 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(20), one N(6), and one H(12) atom. The C(22)-N(6) bond length is 1.35 Å. The C(22)-H(12) bond length is 1.09 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one C(3), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(5), and one H(13) atom. The N(2)-H(13) bond length is 1.05 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(10), one C(11), and one H(17) atom. The N(3)-H(17) bond length is 1.57 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(13), one C(16), and one H(14) atom. The N(4)-H(14) bond length is 1.05 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one C(14), and one C(16) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ca(2), one C(21), and one C(22) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(13) is bonded in a distorted linear geometry to one N(2) and one O(8) atom. The H(13)-O(8) bond length is 1.71 Å. In the fourteenth H site, H(14) is bonded in a distorted single-bond geometry to one N(4) and one O(4) atom. The H(14)-O(4) bond length is 1.71 Å. In the fifteenth H site, H(17) is bonded in a linear geometry to one N(3) and one O(10) atom. The H(17)-O(10) bond length is 1.05 Å. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one O(10) atom. The H(18)-O(10) bond length is 0.97 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one C(4), and one H(14) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(12) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ca(2) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ca(2), one C(15), and one H(13) atom. In the ninth O site, O(10) is bonded in a distorted water-like geometry to one Ca(1), one H(17), and one H(18) atom. Linkers: 3 [O]C(=O)c1nc(Cc2ccncc2)[nH]c1C([O])=O. Metal clusters: 4 [Ca]. The MOF has largest included sphere 3.15 A, density 1.61 g/cm3, surface area 4280.36 m2/g, accessible volume 0.15 cm3/g