CdH18(C9N4)4(CH)4 crystallizes in the orthorhombic Pca2_1 space group. The structure consists of sixteen 02329_fluka molecules inside a CdH18(C9N4)4 framework. In the CdH18(C9N4)4 framework, Cd(1) is bonded in an octahedral geometry to one N(1), one N(14), one N(15), one N(16), one N(3), and one N(4) atom. The Cd(1)-N(1) bond length is 2.40 Å. The Cd(1)-N(14) bond length is 2.41 Å. The Cd(1)-N(15) bond length is 2.38 Å. The Cd(1)-N(16) bond length is 2.30 Å. The Cd(1)-N(3) bond length is 2.41 Å. The Cd(1)-N(4) bond length is 2.31 Å. There are thirty-six inequivalent C sites. In the first C site, C(10) is bonded in a distorted single-bond geometry to one C(18) and one H(4) atom. The C(10)-C(18) bond length is 1.40 Å. The C(10)-H(4) bond length is 1.09 Å. In the second C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(11)-N(1) bond length is 1.33 Å. The C(11)-H(5) bond length is 1.09 Å. In the third C site, C(12) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(5) atom. The C(12)-C(24) bond length is 1.41 Å. The C(12)-C(25) bond length is 1.45 Å. The C(12)-C(5) bond length is 1.40 Å. In the fourth C site, C(13) is bonded in a trigonal planar geometry to one C(2), one C(22), and one C(9) atom. The C(13)-C(2) bond length is 1.40 Å. The C(13)-C(22) bond length is 1.41 Å. The C(13)-C(9) bond length is 1.45 Å. In the fifth C site, C(14) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(6) atom. The C(14)-C(17) bond length is 1.43 Å. The C(14)-C(19) bond length is 1.41 Å. The C(14)-C(6) bond length is 1.42 Å. In the sixth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(18), one N(2), and one N(8) atom. The C(15)-C(18) bond length is 1.46 Å. The C(15)-N(2) bond length is 1.35 Å. The C(15)-N(8) bond length is 1.35 Å. In the seventh C site, C(16) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(16)-C(7) bond length is 1.41 Å. The C(16)-H(6) bond length is 1.09 Å. In the eighth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(1), one C(14), and one N(3) atom. The C(17)-C(1) bond length is 1.46 Å. The C(17)-N(3) bond length is 1.36 Å. In the ninth C site, C(18) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(21) atom. The C(18)-C(21) bond length is 1.41 Å. In the tenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(19)-H(7) bond length is 1.09 Å. In the eleventh C site, C(20) is bonded in a distorted trigonal planar geometry to one C(22), one C(8), and one H(8) atom. The C(20)-C(22) bond length is 1.39 Å. The C(20)-C(8) bond length is 1.41 Å. The C(20)-H(8) bond length is 1.09 Å. In the twelfth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(18), one C(24), and one H(9) atom. The C(21)-C(24) bond length is 1.39 Å. The C(21)-H(9) bond length is 1.09 Å. In the thirteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(13), one C(20), and one H(10) atom. The C(22)-H(10) bond length is 1.09 Å. In the fourteenth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(12), one C(21), and one H(12) atom. The C(24)-H(12) bond length is 1.09 Å. In the fifteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(12), one N(10), and one N(9) atom. The C(25)-N(10) bond length is 1.38 Å. The C(25)-N(9) bond length is 1.34 Å. In the sixteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(27), one C(29), and one N(10) atom. The C(26)-C(27) bond length is 1.40 Å. The C(26)-C(29) bond length is 1.42 Å. The C(26)-N(10) bond length is 1.37 Å. In the seventeenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one C(28), and one N(9) atom. The C(27)-C(28) bond length is 1.42 Å. The C(27)-N(9) bond length is 1.36 Å. In the eighteenth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(30), and one C(31) atom. The C(28)-C(30) bond length is 1.42 Å. The C(28)-C(31) bond length is 1.41 Å. In the nineteenth C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(32), and one C(33) atom. The C(29)-C(32) bond length is 1.43 Å. The C(29)-C(33) bond length is 1.41 Å. In the twentieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(28), one C(32), and one N(15) atom. The C(30)-C(32) bond length is 1.46 Å. The C(30)-N(15) bond length is 1.35 Å. In the twenty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(28) and one H(13) atom. The C(31)-H(13) bond length is 1.09 Å. In the twenty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(29), one C(30), and one N(14) atom. The C(32)-N(14) bond length is 1.36 Å. In the twenty-third C site, C(1) is bonded in a distorted trigonal planar geometry to one C(17), one C(7), and one N(1) atom. The C(1)-C(7) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.35 Å. In the twenty-fourth C site, C(33) is bonded in a distorted single-bond geometry to one C(29) and one H(14) atom. The C(33)-H(14) bond length is 1.09 Å. In the twenty-fifth C site, C(2) is bonded in a distorted single-bond geometry to one C(13) and one H(1) atom. The C(2)-H(1) bond length is 1.09 Å. In the twenty-sixth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(8), one N(11), and one N(12) atom. The C(34)-C(8) bond length is 1.45 Å. The C(34)-N(11) bond length is 1.35 Å. The C(34)-N(12) bond length is 1.35 Å. In the twenty-seventh C site, C(40) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(20) atom. The C(40)-N(3) bond length is 1.34 Å. The C(40)-H(20) bond length is 1.09 Å. In the twenty-eighth C site, C(3) is bonded in a distorted single-bond geometry to one C(8) and one H(2) atom. The C(3)-C(8) bond length is 1.40 Å. The C(3)-H(2) bond length is 1.09 Å. In the twenty-ninth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(14) and one H(15) atom. The C(35)-N(14) bond length is 1.34 Å. The C(35)-H(15) bond length is 1.09 Å. In the thirtieth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(6), one C(7), and one N(6) atom. The C(4)-C(6) bond length is 1.40 Å. The C(4)-C(7) bond length is 1.42 Å. The C(4)-N(6) bond length is 1.36 Å. In the thirty-first C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(15) and one H(16) atom. The C(36)-N(15) bond length is 1.33 Å. The C(36)-H(16) bond length is 1.09 Å. In the thirty-second C site, C(5) is bonded in a distorted single-bond geometry to one C(12) and one H(3) atom. The C(5)-H(3) bond length is 1.09 Å. In the thirty-third C site, C(6) is bonded in a distorted single-bond geometry to one C(14), one C(4), and one N(5) atom. The C(6)-N(5) bond length is 1.37 Å. In the thirty-fourth C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(16), and one C(4) atom. In the thirty-fifth C site, C(8) is bonded in a trigonal planar geometry to one C(20), one C(3), and one C(34) atom. In the thirty-sixth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(13), one N(5), and one N(6) atom. The C(9)-N(5) bond length is 1.38 Å. The C(9)-N(6) bond length is 1.34 Å. There are sixteen inequivalent N sites. In the first N site, N(2) is bonded in a distorted water-like geometry to one C(15) and one N(4) atom. The N(2)-N(4) bond length is 1.33 Å. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(17), and one C(40) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one N(2), and one N(7) atom. The N(4)-N(7) bond length is 1.34 Å. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one C(6), one C(9), and one H(21) atom. The N(5)-H(21) bond length is 1.04 Å. In the fifth N site, N(6) is bonded in a water-like geometry to one C(4) and one C(9) atom. In the sixth N site, N(7) is bonded in a 3-coordinate geometry to one N(4), one N(8), and one H(22) atom. The N(7)-N(8) bond length is 1.33 Å. The N(7)-H(22) bond length is 1.82 Å. In the seventh N site, N(8) is bonded in a water-like geometry to one C(15) and one N(7) atom. In the eighth N site, N(9) is bonded in a water-like geometry to one C(25) and one C(27) atom. In the ninth N site, N(10) is bonded in a trigonal planar geometry to one C(25), one C(26), and one H(22) atom. The N(10)-H(22) bond length is 1.05 Å. In the tenth N site, N(11) is bonded in a distorted water-like geometry to one C(34) and one N(16) atom. The N(11)-N(16) bond length is 1.33 Å. In the eleventh N site, N(12) is bonded in a distorted water-like geometry to one C(34) and one N(13) atom. The N(12)-N(13) bond length is 1.33 Å. In the twelfth N site, N(13) is bonded in a 3-coordinate geometry to one N(12) and one N(16) atom. The N(13)-N(16) bond length is 1.34 Å. In the thirteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(32), and one C(35) atom. In the fourteenth N site, N(15) is bonded in a trigonal planar geometry to one Cd(1), one C(30), and one C(36) atom. In the fifteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Cd(1), one N(11), and one N(13) atom. In the sixteenth N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(11) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) 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 single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(31) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(35) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(36) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(21) is bonded in a single-bond geometry to one N(5) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one N(10) and one N(7) atom. Linkers: 5 c1cnc2c(c1)c1nc(-c3ccc(C4=NN=N[N]4)cc3)[nH]c1c1cccnc12 ,3 c1cnc2c(c1)c1nc(-c3ccc(C4=N[N]N=N4)cc3)[nH]c1c1cccnc12. Metal clusters: 4 [Cd]. The MOF has largest included sphere 3.91 A, density 1.43 g/cm3, surface area 4358.00 m2/g, accessible volume 0.27 cm3/g