Fe6Zn5B6H51(C23N18)3(CH)3 crystallizes in the cubic I-43d space group. The structure consists of forty-eight 02329_fluka molecules inside a Fe6Zn5B6H51(C23N18)3 framework. In the Fe6Zn5B6H51(C23N18)3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one C(1), one C(2), one C(5), one N(14), one N(16), and one N(18) atom. The Fe(1)-C(1) bond length is 1.91 Å. The Fe(1)-C(2) bond length is 1.90 Å. The Fe(1)-C(5) bond length is 1.92 Å. The Fe(1)-N(14) bond length is 1.97 Å. The Fe(1)-N(16) bond length is 1.98 Å. The Fe(1)-N(18) bond length is 1.95 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to one C(3), one C(4), one C(6), one N(10), one N(12), and one N(8) atom. The Fe(2)-C(3) bond length is 1.91 Å. The Fe(2)-C(4) bond length is 1.92 Å. The Fe(2)-C(6) bond length is 1.92 Å. The Fe(2)-N(10) bond length is 1.98 Å. The Fe(2)-N(12) bond length is 1.99 Å. The Fe(2)-N(8) bond length is 1.98 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(3), one N(4), one N(5), and one N(6) atom. The Zn(1)-N(3) bond length is 1.96 Å. The Zn(1)-N(4) bond length is 1.95 Å. The Zn(1)-N(5) bond length is 1.99 Å. The Zn(1)-N(6) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) atoms. All Zn(2)-N(1) bond lengths are 2.02 Å. In the third Zn site, Zn(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(2) atoms. All Zn(3)-N(2) bond lengths are 2.02 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one N(11), one N(7), one N(9), and one H(1) atom. The B(1)-N(11) bond length is 1.55 Å. The B(1)-N(7) bond length is 1.55 Å. The B(1)-N(9) bond length is 1.52 Å. The B(1)-H(1) bond length is 0.99 Å. In the second B site, B(2) is bonded in a tetrahedral geometry to one N(13), one N(15), one N(17), and one H(11) atom. The B(2)-N(13) bond length is 1.50 Å. The B(2)-N(15) bond length is 1.54 Å. The B(2)-N(17) bond length is 1.56 Å. The B(2)-H(11) bond length is 0.99 Å. There are twenty-three inequivalent C sites. In the first C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16) and one C(18) atom. The C(17)-C(16) bond length is 1.46 Å. The C(17)-C(18) bond length is 1.38 Å. In the second C site, C(18) is bonded in a 3-coordinate geometry to one C(17), one N(14), and one H(12) atom. The C(18)-N(14) bond length is 1.36 Å. The C(18)-H(12) bond length is 0.94 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(15), and one H(13) atom. The C(19)-C(20) bond length is 1.29 Å. The C(19)-N(15) bond length is 1.33 Å. The C(19)-H(13) bond length is 0.94 Å. In the fourth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(14) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(14) bond length is 0.94 Å. In the fifth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(16), and one H(15) atom. The C(21)-N(16) bond length is 1.31 Å. The C(21)-H(15) bond length is 0.94 Å. In the sixth C site, C(22) is bonded in a 2-coordinate geometry to one N(17) and one H(16) atom. The C(22)-N(17) bond length is 1.33 Å. The C(22)-H(16) bond length is 0.94 Å. In the seventh C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(18) and one H(4,18) atom. The C(24)-N(18) bond length is 1.36 Å. The C(24)-H(4,18) bond length is 0.94 Å. In the eighth C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. The C(1)-N(1) bond length is 1.17 Å. In the ninth C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. The C(2)-N(2) bond length is 1.15 Å. In the tenth C site, C(3) is bonded in a linear geometry to one Fe(2) and one N(3) atom. The C(3)-N(3) bond length is 1.14 Å. In the eleventh C site, C(4) is bonded in a linear geometry to one Fe(2) and one N(4) atom. The C(4)-N(4) bond length is 1.13 Å. In the twelfth C site, C(5) is bonded in a linear geometry to one Fe(1) and one N(5) atom. The C(5)-N(5) bond length is 1.12 Å. In the thirteenth C site, C(6) is bonded in a linear geometry to one Fe(2) and one N(6) atom. The C(6)-N(6) bond length is 1.13 Å. In the fourteenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(7), and one H(2) atom. The C(7)-C(8) bond length is 1.35 Å. The C(7)-N(7) bond length is 1.33 Å. The C(7)-H(2) bond length is 0.94 Å. In the fifteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(8)-H(3) bond length is 0.94 Å. In the sixteenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(4,18) atom. The C(9)-N(8) bond length is 1.32 Å. The C(9)-H(4,18) bond length is 0.94 Å. In the seventeenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(9), and one H(5) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-N(9) bond length is 1.35 Å. The C(10)-H(5) bond length is 0.94 Å. In the eighteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(6) bond length is 0.94 Å. In the nineteenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(10), and one H(7) atom. The C(12)-N(10) bond length is 1.31 Å. The C(12)-H(7) bond length is 0.94 Å. In the twentieth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(11), and one H(8) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-N(11) bond length is 1.33 Å. The C(13)-H(8) bond length is 0.94 Å. In the twenty-first C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(9) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(9) bond length is 0.94 Å. In the twenty-second C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(12), and one H(10) atom. The C(15)-N(12) bond length is 1.32 Å. The C(15)-H(10) bond length is 0.94 Å. In the twenty-third C site, C(16) is bonded in a single-bond geometry to one C(17) and one N(13) atom. The C(16)-N(13) bond length is 1.35 Å. There are eighteen inequivalent N sites. In the first N site, N(3) is bonded in a linear geometry to one Zn(1) and one C(3) atom. In the second N site, N(4) is bonded in a linear geometry to one Zn(1) and one C(4) atom. In the third N site, N(18) is bonded in a 3-coordinate geometry to one Fe(1), one C(24), and one N(17) atom. The N(18)-N(17) bond length is 1.35 Å. In the fourth N site, N(5) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(5) atom. In the fifth N site, N(8) is bonded in a 3-coordinate geometry to one Fe(2), one C(9), and one N(7) atom. The N(8)-N(7) bond length is 1.39 Å. In the sixth N site, N(9) is bonded in a 3-coordinate geometry to one B(1), one C(10), and one N(10) atom. The N(9)-N(10) bond length is 1.37 Å. In the seventh N site, N(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(12), and one N(9) atom. In the eighth N site, N(11) is bonded in a distorted trigonal planar geometry to one B(1), one C(13), and one N(12) atom. The N(11)-N(12) bond length is 1.35 Å. In the ninth N site, N(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(15), and one N(11) atom. In the tenth N site, N(13) is bonded in a distorted bent 120 degrees geometry to one B(2), one C(16), and one N(14) atom. The N(13)-N(14) bond length is 1.38 Å. In the eleventh N site, N(7) is bonded in a 3-coordinate geometry to one B(1), one C(7), and one N(8) atom. In the twelfth N site, N(14) is bonded in a 3-coordinate geometry to one Fe(1), one C(18), and one N(13) atom. In the thirteenth N site, N(15) is bonded in a 3-coordinate geometry to one B(2), one C(19), and one N(16) atom. The N(15)-N(16) bond length is 1.36 Å. In the fourteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(21), and one N(15) atom. In the fifteenth N site, N(2) is bonded in a distorted single-bond geometry to one Zn(3) and one C(2) atom. In the sixteenth N site, N(17) is bonded in a 3-coordinate geometry to one B(2), one C(22), and one N(18) atom. In the seventeenth N site, N(6) is bonded in a linear geometry to one Zn(1) and one C(6) atom. In the eighteenth N site, N(1) is bonded in a distorted linear geometry to one Zn(2) and one C(1) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) 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(4,18) 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(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one B(2) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. Linkers: 14 [C]1=C[N]N([C]1)[BH](n1cccn1)n1cccn1. Metal clusters: 40 [Zn] ,48 [Fe]. The MOF has largest included sphere 9.63 A, density 0.93 g/cm3, surface area 4199.17 m2/g, accessible volume 0.65 cm3/g