Co3C21N20H6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one N(1), one N(10), one N(13), one N(2), and one N(7) atom. The Co(1)-N(1) bond length is 2.22 Å. The Co(1)-N(10) bond length is 2.06 Å. The Co(1)-N(13) bond length is 2.05 Å. The Co(1)-N(2) bond length is 2.16 Å. The Co(1)-N(7) bond length is 2.06 Å. In the second Co site, Co(2) is bonded in a distorted single-bond geometry to one N(12), one N(15), one N(16), one N(3), and one N(4) atom. The Co(2)-N(12) bond length is 2.03 Å. The Co(2)-N(15) bond length is 2.07 Å. The Co(2)-N(16) bond length is 2.05 Å. The Co(2)-N(3) bond length is 2.16 Å. The Co(2)-N(4) bond length is 2.21 Å. In the third Co site, Co(3) is bonded in an octahedral geometry to one N(18), one N(19), one N(20), one N(5), one N(6), and one N(9) atom. The Co(3)-N(18) bond length is 2.09 Å. The Co(3)-N(19) bond length is 2.03 Å. The Co(3)-N(20) bond length is 2.09 Å. The Co(3)-N(5) bond length is 2.18 Å. The Co(3)-N(6) bond length is 2.19 Å. The Co(3)-N(9) bond length is 2.05 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one N(19) atom. The C(1)-N(19) bond length is 1.45 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one N(1) atom. The C(2)-C(3) bond length is 1.47 Å. The C(2)-C(7) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(2) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-N(2) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(3) atom. The C(4)-C(5) bond length is 1.46 Å. The C(4)-N(3) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(4) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(4) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one N(5) atom. The C(6)-N(5) bond length is 1.31 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one N(6) atom. The C(7)-N(6) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(1) atom. The C(8)-N(6) bond length is 1.33 Å. The C(8)-H(1) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(9)-N(1) bond length is 1.35 Å. The C(9)-H(2) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(10)-N(2) bond length is 1.31 Å. The C(10)-H(3) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(4) atom. The C(11)-N(3) bond length is 1.32 Å. The C(11)-H(4) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(4), and one H(5) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-N(4) bond length is 1.32 Å. The C(12)-H(5) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(5), and one H(6) atom. The C(13)-N(5) bond length is 1.32 Å. The C(13)-H(6) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a linear geometry to one N(7) and one N(8) atom. The C(14)-N(7) bond length is 1.15 Å. The C(14)-N(8) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a linear geometry to one N(8) and one N(9) atom. The C(15)-N(8) bond length is 1.33 Å. The C(15)-N(9) bond length is 1.13 Å. In the sixteenth C site, C(16) is bonded in a linear geometry to one N(10) and one N(11) atom. The C(16)-N(10) bond length is 1.10 Å. The C(16)-N(11) bond length is 1.33 Å. In the seventeenth C site, C(17) is bonded in a linear geometry to one N(11) and one N(12) atom. The C(17)-N(11) bond length is 1.32 Å. The C(17)-N(12) bond length is 1.14 Å. In the eighteenth C site, C(18) is bonded in a bent 150 degrees geometry to one N(13) and one N(14) atom. The C(18)-N(13) bond length is 1.14 Å. The C(18)-N(14) bond length is 1.35 Å. In the nineteenth C site, C(19) is bonded in a bent 150 degrees geometry to one N(14) and one N(15) atom. The C(19)-N(14) bond length is 1.38 Å. The C(19)-N(15) bond length is 1.10 Å. In the twentieth C site, C(20) is bonded in a linear geometry to one N(16) and one N(17) atom. The C(20)-N(16) bond length is 1.16 Å. The C(20)-N(17) bond length is 1.26 Å. In the twenty-first C site, C(21) is bonded in a linear geometry to one N(17) and one N(18) atom. The C(21)-N(17) bond length is 1.26 Å. The C(21)-N(18) bond length is 1.15 Å. There are twenty inequivalent N sites. In the first N site, N(9) is bonded in a bent 150 degrees geometry to one Co(3) and one C(15) atom. In the second N site, N(10) is bonded in a linear geometry to one Co(1) and one C(16) atom. In the third N site, N(11) is bonded in a bent 120 degrees geometry to one C(16) and one C(17) atom. In the fourth N site, N(12) is bonded in a linear geometry to one Co(2) and one C(17) atom. In the fifth N site, N(13) is bonded in a linear geometry to one Co(1) and one C(18) atom. In the sixth N site, N(14) is bonded in a bent 120 degrees geometry to one C(18) and one C(19) atom. In the seventh N site, N(15) is bonded in a distorted linear geometry to one Co(2) and one C(19) atom. In the eighth N site, N(16) is bonded in a linear geometry to one Co(2) and one C(20) atom. In the ninth N site, N(17) is bonded in a bent 120 degrees geometry to one C(20) and one C(21) atom. In the tenth N site, N(18) is bonded in a bent 150 degrees geometry to one Co(3) and one C(21) atom. In the eleventh N site, N(19) is bonded in a bent 150 degrees geometry to one Co(3) and one C(1) atom. In the twelfth N site, N(20) is bonded in a single-bond geometry to one Co(3) atom. In the thirteenth N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(2), and one C(9) atom. In the fourteenth N site, N(2) is bonded in a distorted trigonal planar geometry to one Co(1), one C(10), and one C(3) atom. In the fifteenth N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(2), one C(11), and one C(4) atom. In the sixteenth N site, N(4) is bonded in a distorted trigonal planar geometry to one Co(2), one C(12), and one C(5) atom. In the seventeenth N site, N(5) is bonded in a trigonal planar geometry to one Co(3), one C(13), and one C(6) atom. In the eighteenth N site, N(6) is bonded in a trigonal planar geometry to one Co(3), one C(7), and one C(8) atom. In the nineteenth N site, N(7) is bonded in a linear geometry to one Co(1) and one C(14) atom. In the twentieth N site, N(8) is bonded in a bent 120 degrees geometry to one C(14) and one C(15) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. Linkers: 4 c1cnc2c(n1)c1nccnc1c1nccnc21. Metal clusters: 12 [Co]. The MOF has largest included sphere 5.01 A, density 1.12 g/cm3, surface area 4247.07 m2/g, accessible volume 0.50 cm3/g