ZnC3N4H2O crystallizes in the triclinic P-1 space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(7), one O(3), one O(5), and two equivalent O(1) atoms to form ZnN2O4 octahedra that share  a cornercorner with one Zn(5)N4O2 octahedra,  a cornercorner with one Zn(6)N4O2 octahedra,  an edgeedge with one Zn(1)N2O4 octahedra, and edges with two equivalent Zn(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 28-53°. The Zn(1)-N(1) bond length is 2.27 Å. The Zn(1)-N(7) bond length is 2.30 Å. The Zn(1)-O(3) bond length is 2.12 Å. The Zn(1)-O(5) bond length is 2.13 Å. There is one shorter (2.13 Å) and one longer (2.21 Å) Zn(1)-O(1) bond length. In the second Zn site, Zn(2) is bonded to one N(2), one N(8), one O(4), one O(6), and two equivalent O(2) atoms to form ZnN2O4 octahedra that share  a cornercorner with one Zn(5)N4O2 octahedra,  a cornercorner with one Zn(6)N4O2 octahedra,  an edgeedge with one Zn(2)N2O4 octahedra, and edges with two equivalent Zn(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 29-52°. The Zn(2)-N(2) bond length is 2.33 Å. The Zn(2)-N(8) bond length is 2.27 Å. The Zn(2)-O(4) bond length is 2.10 Å. The Zn(2)-O(6) bond length is 2.12 Å. There is one shorter (2.15 Å) and one longer (2.21 Å) Zn(2)-O(2) bond length. In the third Zn site, Zn(3) is bonded to one N(12), one N(22), one N(4), one O(1), one O(3), and one O(5) atom to form ZnN3O3 octahedra that share  a cornercorner with one Zn(5)N4O2 octahedra,  a cornercorner with one Zn(6)N4O2 octahedra, and edges with two equivalent Zn(1)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 72-77°. The Zn(3)-N(12) bond length is 2.15 Å. The Zn(3)-N(22) bond length is 2.09 Å. The Zn(3)-N(4) bond length is 2.16 Å. The Zn(3)-O(1) bond length is 2.06 Å. The Zn(3)-O(3) bond length is 2.20 Å. The Zn(3)-O(5) bond length is 2.18 Å. In the fourth Zn site, Zn(4) is bonded to one N(11), one N(21), one N(3), one O(2), one O(4), and one O(6) atom to form ZnN3O3 octahedra that share  a cornercorner with one Zn(5)N4O2 octahedra,  a cornercorner with one Zn(6)N4O2 octahedra, and edges with two equivalent Zn(2)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 72-77°. The Zn(4)-N(11) bond length is 2.14 Å. The Zn(4)-N(21) bond length is 2.10 Å. The Zn(4)-N(3) bond length is 2.16 Å. The Zn(4)-O(2) bond length is 2.05 Å. The Zn(4)-O(4) bond length is 2.20 Å. The Zn(4)-O(6) bond length is 2.22 Å. In the fifth Zn site, Zn(5) is bonded to one N(15), one N(24), one N(6), one N(9), one O(3), and one O(6) atom to form distorted ZnN4O2 octahedra that share  a cornercorner with one Zn(1)N2O4 octahedra,  a cornercorner with one Zn(2)N2O4 octahedra,  a cornercorner with one Zn(3)N3O3 octahedra, and  a cornercorner with one Zn(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 29-77°. The Zn(5)-N(15) bond length is 2.21 Å. The Zn(5)-N(24) bond length is 2.19 Å. The Zn(5)-N(6) bond length is 2.31 Å. The Zn(5)-N(9) bond length is 2.34 Å. The Zn(5)-O(3) bond length is 2.12 Å. The Zn(5)-O(6) bond length is 2.22 Å. In the sixth Zn site, Zn(6) is bonded to one N(10), one N(16), one N(23), one N(5), one O(4), and one O(5) atom to form distorted ZnN4O2 octahedra that share  a cornercorner with one Zn(1)N2O4 octahedra,  a cornercorner with one Zn(2)N2O4 octahedra,  a cornercorner with one Zn(3)N3O3 octahedra, and  a cornercorner with one Zn(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 28-77°. The Zn(6)-N(10) bond length is 2.31 Å. The Zn(6)-N(16) bond length is 2.19 Å. The Zn(6)-N(23) bond length is 2.19 Å. The Zn(6)-N(5) bond length is 2.28 Å. The Zn(6)-O(4) bond length is 2.14 Å. The Zn(6)-O(5) bond length is 2.26 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(13), one C(5), and one H(1) atom. The C(1)-C(13) bond length is 1.40 Å. The C(1)-C(5) bond length is 1.40 Å. The C(1)-H(1) bond length is 1.09 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(14), one C(6), and one H(2) atom. The C(2)-C(14) bond length is 1.40 Å. The C(2)-C(6) bond length is 1.40 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(5), one N(1), and one N(5) atom. The C(3)-C(5) bond length is 1.45 Å. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(5) bond length is 1.35 Å. In the fourth C site, C(4) is bonded in a distorted water-like geometry to one C(6), one N(2), and one N(6) atom. The C(4)-C(6) bond length is 1.45 Å. The C(4)-N(2) bond length is 1.35 Å. The C(4)-N(6) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(3) atom. The C(5)-C(11) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(2), and one C(4) atom. The C(6)-C(12) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(7)-C(11) bond length is 1.39 Å. The C(7)-C(15) bond length is 1.40 Å. The C(7)-C(9) bond length is 1.45 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(8)-C(10) bond length is 1.45 Å. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(16) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(7), one N(15), and one N(7) atom. The C(9)-N(15) bond length is 1.35 Å. The C(9)-N(7) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(8), one N(16), and one N(8) atom. The C(10)-N(16) bond length is 1.35 Å. The C(10)-N(8) bond length is 1.35 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(11)-H(3) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(4) atom. The C(12)-H(4) bond length is 1.09 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(17) atom. The C(13)-C(15) bond length is 1.39 Å. The C(13)-C(17) bond length is 1.45 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(2) atom. The C(14)-C(16) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.45 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(13); one C(7); and one H(5,6) atom. The C(15)-H(5,6) bond length is 1.09 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(14); one C(8); and one H(5,6) atom. The C(16)-H(5,6) bond length is 1.09 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(13), one N(17), and one N(19) atom. The C(17)-N(17) bond length is 1.35 Å. The C(17)-N(19) bond length is 1.35 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(14), one N(18), and one N(20) atom. The C(18)-N(18) bond length is 1.35 Å. The C(18)-N(20) bond length is 1.35 Å. There are twenty-four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(3), and one N(9) atom. The N(1)-N(9) bond length is 1.34 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Zn(2), one C(4), and one N(10) atom. The N(2)-N(10) bond length is 1.34 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(4), one N(5), and one N(9) atom. The N(3)-N(5) bond length is 1.34 Å. The N(3)-N(9) bond length is 1.30 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(3), one N(10), and one N(6) atom. The N(4)-N(10) bond length is 1.31 Å. The N(4)-N(6) bond length is 1.33 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(6), one C(3), and one N(3) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Zn(5), one C(4), and one N(4) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Zn(1), one C(9), and one N(13) atom. The N(7)-N(13) bond length is 1.34 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Zn(2), one C(10), and one N(14) atom. The N(8)-N(14) bond length is 1.34 Å. In the ninth N site, N(9) is bonded in a trigonal non-coplanar geometry to one Zn(5), one N(1), and one N(3) atom. In the tenth N site, N(10) is bonded in a trigonal non-coplanar geometry to one Zn(6), one N(2), and one N(4) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Zn(4), one N(13), and one N(15) atom. The N(11)-N(13) bond length is 1.31 Å. The N(11)-N(15) bond length is 1.35 Å. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Zn(3), one N(14), and one N(16) atom. The N(12)-N(14) bond length is 1.31 Å. The N(12)-N(16) bond length is 1.35 Å. In the thirteenth N site, N(13) is bonded in a water-like geometry to one N(11) and one N(7) atom. In the fourteenth N site, N(14) is bonded in a water-like geometry to one N(12) and one N(8) atom. In the fifteenth N site, N(15) is bonded in a 3-coordinate geometry to one Zn(5), one C(9), and one N(11) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Zn(6), one C(10), and one N(12) atom. In the seventeenth N site, N(17) is bonded in a water-like geometry to one C(17) and one N(23) atom. The N(17)-N(23) bond length is 1.34 Å. In the eighteenth N site, N(18) is bonded in a water-like geometry to one C(18) and one N(24) atom. The N(18)-N(24) bond length is 1.34 Å. In the nineteenth N site, N(19) is bonded in a distorted water-like geometry to one C(17) and one N(21) atom. The N(19)-N(21) bond length is 1.32 Å. In the twentieth N site, N(20) is bonded in a distorted water-like geometry to one C(18) and one N(22) atom. The N(20)-N(22) bond length is 1.32 Å. In the twenty-first N site, N(21) is bonded in a distorted trigonal planar geometry to one Zn(4), one N(19), and one N(23) atom. The N(21)-N(23) bond length is 1.33 Å. In the twenty-second N site, N(22) is bonded in a distorted trigonal planar geometry to one Zn(3), one N(20), and one N(24) atom. The N(22)-N(24) bond length is 1.33 Å. In the twenty-third N site, N(23) is bonded in a trigonal planar geometry to one Zn(6), one N(17), and one N(21) atom. In the twenty-fourth N site, N(24) is bonded in a trigonal planar geometry to one Zn(5), one N(18), and one N(22) atom. There are eleven 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(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one O(5) atom. The H(7)-O(5) bond length is 0.98 Å. In the seventh H site, H(8) is bonded in a single-bond geometry to one O(6) atom. The H(8)-O(6) bond length is 0.98 Å. In the eighth H site, H(9) is bonded in a single-bond geometry to one O(3) atom. The H(9)-O(3) bond length is 0.98 Å. In the ninth H site, H(10) is bonded in a single-bond geometry to one O(4) atom. The H(10)-O(4) bond length is 0.98 Å. In the tenth H site, H(11) is bonded in a single-bond geometry to one O(1) atom. The H(11)-O(1) bond length is 0.98 Å. In the eleventh H site, H(12) is bonded in a single-bond geometry to one O(2) atom. The H(12)-O(2) bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(3), one Zn(6), and one H(7) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Zn(2), one Zn(4), one Zn(5), and one H(8) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Zn(3), two equivalent Zn(1), and one H(11) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Zn(4), two equivalent Zn(2), and one H(12) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(3), one Zn(5), and one H(9) atom. In the sixth O site, O(4) is bonded in a distorted single-bond geometry to one Zn(2), one Zn(4), one Zn(6), and one H(10) atom. Linkers: 2 c1c(C2=NN=N[N]2)cc(C2=NN=N[N]2)cc1C1=NN=N[N]1 ,2 c1c(C2=NN=N[N]2)cc(C2=N[N]N=N2)cc1C1=NN=N[N]1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 1.56 A, density 2.73 g/cm3, surface area 2396.73 m2/g, accessible volume 0.06 cm3/g