Mo6CoC20H16(N4O3)3(CH)4 crystallizes in the triclinic P-1 space group. The structure consists of four 02329_fluka molecules inside a Mo6CoC20H16(N4O3)3 framework. In the Mo6CoC20H16(N4O3)3 framework, there are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Mo(1)-N(2) bond length is 2.36 Å. The Mo(1)-O(1) bond length is 1.99 Å. The Mo(1)-O(2) bond length is 1.86 Å. The Mo(1)-O(3) bond length is 1.75 Å. The Mo(1)-O(4) bond length is 2.23 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one N(1), one O(4), and two equivalent O(1) atoms. The Mo(2)-N(1) bond length is 2.58 Å. The Mo(2)-O(4) bond length is 1.88 Å. There is one shorter (1.99 Å) and one longer (2.22 Å) Mo(2)-O(1) bond length. In the third Mo site, Mo(3) is bonded in a distorted T-shaped geometry to one O(2), one O(4), and one O(5) atom. The Mo(3)-O(2) bond length is 1.99 Å. The Mo(3)-O(4) bond length is 2.20 Å. The Mo(3)-O(5) bond length is 1.89 Å. Co(1) is bonded in an octahedral geometry to two equivalent N(5), two equivalent N(6), and two equivalent O(3) atoms. Both Co(1)-N(5) bond lengths are 2.20 Å. Both Co(1)-N(6) bond lengths are 2.16 Å. Both Co(1)-O(3) bond lengths are 2.08 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(3) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.30 Å. The C(1)-N(3) bond length is 1.38 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(5), and one H(1) atom. The C(3)-N(5) bond length is 1.34 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(2) atom. The C(4)-N(5) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one N(3) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-N(2) bond length is 1.31 Å. The C(7)-N(3) bond length is 1.35 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(6), and one H(5) atom. The C(9)-N(6) bond length is 1.34 Å. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(6) atom. The C(10)-N(6) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Mo(2), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one C(7), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(7), and one N(4) atom. The N(3)-N(4) bond length is 1.41 Å. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one N(3) and two equivalent H(9,10) atoms. Both N(4)-H(9,10) bond lengths are 0.86 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(3), and one C(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(10), and one C(9) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one N(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1) and two equivalent Mo(2) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Mo(3) atoms. Linkers: 2 Nn1c(-c2cccnc2)nnc1-c1cccnc1. Metal clusters: 1 [Co] ,6 [Mo]. The MOF has largest included sphere 4.02 A, density 2.00 g/cm3, surface area 2652.33 m2/g, accessible volume 0.17 cm3/g