Fe2Ni3H48(C9N8)3(CH2)9 crystallizes in the orthorhombic Pbca space group. The structure consists of seventy-two 02329_fluka molecules inside a Fe2Ni3H48(C9N8)3 framework. In each Fe2Ni3H48(C9N8)3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one C(10), one C(11), one C(12), one C(13), one C(14), and one C(9) atom. The Fe(1)-C(10) bond length is 1.94 Å. The Fe(1)-C(11) bond length is 1.93 Å. The Fe(1)-C(12) bond length is 1.95 Å. The Fe(1)-C(13) bond length is 1.94 Å. The Fe(1)-C(14) bond length is 1.95 Å. The Fe(1)-C(9) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to one C(23), one C(24), one C(25), one C(26), one C(27), and one C(28) atom. The Fe(2)-C(23) bond length is 1.96 Å. The Fe(2)-C(24) bond length is 1.94 Å. The Fe(2)-C(25) bond length is 1.95 Å. The Fe(2)-C(26) bond length is 1.94 Å. The Fe(2)-C(27) bond length is 1.95 Å. The Fe(2)-C(28) bond length is 1.96 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(9) atom. The Ni(1)-N(1) bond length is 2.10 Å. The Ni(1)-N(2) bond length is 2.11 Å. The Ni(1)-N(3) bond length is 2.14 Å. The Ni(1)-N(4) bond length is 2.10 Å. The Ni(1)-N(5) bond length is 2.09 Å. The Ni(1)-N(9) bond length is 2.07 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to one N(11), one N(12), one N(13), one N(14), one N(15), and one N(7) atom. The Ni(2)-N(11) bond length is 2.11 Å. The Ni(2)-N(12) bond length is 2.11 Å. The Ni(2)-N(13) bond length is 2.12 Å. The Ni(2)-N(14) bond length is 2.09 Å. The Ni(2)-N(15) bond length is 2.16 Å. The Ni(2)-N(7) bond length is 2.08 Å. In the third Ni site, Ni(3) is bonded in an octahedral geometry to one N(18), one N(20), one N(21), one N(22), one N(23), and one N(24) atom. The Ni(3)-N(18) bond length is 2.12 Å. The Ni(3)-N(20) bond length is 2.12 Å. The Ni(3)-N(21) bond length is 2.08 Å. The Ni(3)-N(22) bond length is 2.12 Å. The Ni(3)-N(23) bond length is 2.12 Å. The Ni(3)-N(24) bond length is 2.10 Å. There are twenty-seven inequivalent C sites. In the first C site, C(4) is bonded in a 3-coordinate geometry to one N(2), one H(11), and one H(12) atom. The C(4)-N(2) bond length is 1.49 Å. The C(4)-H(11) bond length is 1.04 Å. The C(4)-H(12) bond length is 1.01 Å. In the second C site, C(5) is bonded in a 3-coordinate geometry to one N(3), one H(13), and one H(14) atom. The C(5)-N(3) bond length is 1.48 Å. The C(5)-H(13) bond length is 1.04 Å. The C(5)-H(14) bond length is 0.97 Å. In the third C site, C(6) is bonded in a 3-coordinate geometry to one N(3), one H(16), and one H(17) atom. The C(6)-N(3) bond length is 1.48 Å. The C(6)-H(16) bond length is 1.04 Å. The C(6)-H(17) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a 3-coordinate geometry to one N(4), one H(20), and one H(21) atom. The C(8)-N(4) bond length is 1.48 Å. The C(8)-H(20) bond length is 1.09 Å. The C(8)-H(21) bond length is 0.99 Å. In the fifth C site, C(19) is bonded in a 3-coordinate geometry to one N(13), one H(35), and one H(36) atom. The C(19)-N(13) bond length is 1.47 Å. The C(19)-H(35) bond length is 0.94 Å. The C(19)-H(36) bond length is 1.04 Å. In the sixth C site, C(20) is bonded in a 3-coordinate geometry to one N(13), one H(38), and one H(39) atom. The C(20)-N(13) bond length is 1.46 Å. The C(20)-H(38) bond length is 1.04 Å. The C(20)-H(39) bond length is 1.05 Å. In the seventh C site, C(22) is bonded in a 3-coordinate geometry to one N(14), one H(42), and one H(43) atom. The C(22)-N(14) bond length is 1.48 Å. The C(22)-H(42) bond length is 1.13 Å. The C(22)-H(43) bond length is 1.06 Å. In the eighth C site, C(23) is bonded in a linear geometry to one Fe(2) and one N(15) atom. The C(23)-N(15) bond length is 1.15 Å. In the ninth C site, C(24) is bonded in a linear geometry to one Fe(2) and one N(16) atom. The C(24)-N(16) bond length is 1.15 Å. In the tenth C site, C(25) is bonded in a linear geometry to one Fe(2) and one N(17) atom. The C(25)-N(17) bond length is 1.16 Å. In the eleventh C site, C(26) is bonded in a linear geometry to one Fe(2) and one N(18) atom. The C(26)-N(18) bond length is 1.15 Å. In the twelfth C site, C(27) is bonded in a linear geometry to one Fe(2) and one N(19) atom. The C(27)-N(19) bond length is 1.16 Å. In the thirteenth C site, C(28) is bonded in a linear geometry to one Fe(2) and one N(20) atom. The C(28)-N(20) bond length is 1.15 Å. In the fourteenth C site, C(29) is bonded in a 3-coordinate geometry to one N(21), one H(48), and one H(49) atom. The C(29)-N(21) bond length is 1.48 Å. The C(29)-H(48) bond length is 1.10 Å. The C(29)-H(49) bond length is 1.01 Å. In the fifteenth C site, C(31) is bonded in a 3-coordinate geometry to one N(22), one H(52), and one H(53) atom. The C(31)-N(22) bond length is 1.49 Å. The C(31)-H(52) bond length is 1.06 Å. The C(31)-H(53) bond length is 1.01 Å. In the sixteenth C site, C(32) is bonded in a 3-coordinate geometry to one N(22), one H(55), and one H(56) atom. The C(32)-N(22) bond length is 1.47 Å. The C(32)-H(55) bond length is 1.01 Å. The C(32)-H(56) bond length is 1.05 Å. In the seventeenth C site, C(9) is bonded in a linear geometry to one Fe(1) and one N(5) atom. The C(9)-N(5) bond length is 1.14 Å. In the eighteenth C site, C(10) is bonded in a linear geometry to one Fe(1) and one N(6) atom. The C(10)-N(6) bond length is 1.17 Å. In the nineteenth C site, C(11) is bonded in a linear geometry to one Fe(1) and one N(7) atom. The C(11)-N(7) bond length is 1.15 Å. In the twentieth C site, C(12) is bonded in a linear geometry to one Fe(1) and one N(8) atom. The C(12)-N(8) bond length is 1.14 Å. In the twenty-first C site, C(13) is bonded in a linear geometry to one Fe(1) and one N(9) atom. The C(13)-N(9) bond length is 1.15 Å. In the twenty-second C site, C(14) is bonded in a linear geometry to one Fe(1) and one N(10) atom. The C(14)-N(10) bond length is 1.15 Å. In the twenty-third C site, C(15) is bonded in a 3-coordinate geometry to one N(11), one H(26), and one H(27) atom. The C(15)-N(11) bond length is 1.48 Å. The C(15)-H(26) bond length is 1.09 Å. The C(15)-H(27) bond length is 0.96 Å. In the twenty-fourth C site, C(18) is bonded in a 3-coordinate geometry to one N(12), one H(33), and one H(34) atom. The C(18)-N(12) bond length is 1.48 Å. The C(18)-H(33) bond length is 1.00 Å. The C(18)-H(34) bond length is 1.06 Å. In the twenty-fifth C site, C(33) is bonded in a 3-coordinate geometry to one N(23), one H(57), and one H(58) atom. The C(33)-N(23) bond length is 1.48 Å. The C(33)-H(57) bond length is 0.92 Å. The C(33)-H(58) bond length is 1.02 Å. In the twenty-sixth C site, C(34) is bonded in a 3-coordinate geometry to one N(23), one H(59), and one H(60) atom. The C(34)-N(23) bond length is 1.46 Å. The C(34)-H(59) bond length is 1.09 Å. The C(34)-H(60) bond length is 1.17 Å. In the twenty-seventh C site, C(36) is bonded in a distorted trigonal non-coplanar geometry to one N(24), one H(63), and one H(64) atom. The C(36)-N(24) bond length is 1.49 Å. The C(36)-H(63) bond length is 1.16 Å. The C(36)-H(64) bond length is 1.20 Å. There are twenty-four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one H(2), and one H(3) atom. The N(1)-H(2) bond length is 0.81 Å. The N(1)-H(3) bond length is 0.92 Å. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Ni(1), one C(4), and one H(10) atom. The N(2)-H(10) bond length is 0.75 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Ni(1), one C(5), one C(6), and one H(15) atom. The N(3)-H(15) bond length is 0.83 Å. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one Ni(1), one C(8), one H(22), and one H(23) atom. The N(4)-H(22) bond length is 0.91 Å. The N(4)-H(23) bond length is 0.93 Å. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(9) atom. In the sixth N site, N(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh N site, N(7) is bonded in a linear geometry to one Ni(2) and one C(11) atom. In the eighth N site, N(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth N site, N(9) is bonded in a linear geometry to one Ni(1) and one C(13) atom. In the tenth N site, N(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one Ni(2), one C(15), one H(24), and one H(25) atom. The N(11)-H(24) bond length is 0.82 Å. The N(11)-H(25) bond length is 0.93 Å. In the twelfth N site, N(12) is bonded in a distorted single-bond geometry to one Ni(2), one C(18), and one H(32) atom. The N(12)-H(32) bond length is 0.85 Å. In the thirteenth N site, N(13) is bonded in a distorted single-bond geometry to one Ni(2), one C(19), one C(20), and one H(37) atom. The N(13)-H(37) bond length is 0.89 Å. In the fourteenth N site, N(14) is bonded in a distorted water-like geometry to one Ni(2), one C(22), one H(44), and one H(45) atom. The N(14)-H(44) bond length is 0.88 Å. The N(14)-H(45) bond length is 0.90 Å. In the fifteenth N site, N(15) is bonded in a bent 150 degrees geometry to one Ni(2) and one C(23) atom. In the sixteenth N site, N(16) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth N site, N(17) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth N site, N(18) is bonded in a bent 150 degrees geometry to one Ni(3) and one C(26) atom. In the nineteenth N site, N(19) is bonded in a single-bond geometry to one C(27) atom. In the twentieth N site, N(20) is bonded in a linear geometry to one Ni(3) and one C(28) atom. In the twenty-first N site, N(21) is bonded in a distorted water-like geometry to one Ni(3), one C(29), one H(46), and one H(47) atom. The N(21)-H(46) bond length is 0.87 Å. The N(21)-H(47) bond length is 0.86 Å. In the twenty-second N site, N(22) is bonded in a distorted single-bond geometry to one Ni(3), one C(31), one C(32), and one H(54) atom. The N(22)-H(54) bond length is 0.80 Å. In the twenty-third N site, N(23) is bonded in a distorted single-bond geometry to one Ni(3), one C(33), one C(34), and one H(1) atom. The N(23)-H(1) bond length is 0.93 Å. In the twenty-fourth N site, N(24) is bonded in a distorted water-like geometry to one Ni(3), one C(36), one H(65), and one H(66) atom. The N(24)-H(65) bond length is 0.98 Å. The N(24)-H(66) bond length is 0.90 Å. There are forty-eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(23) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(6) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(6) atom. In the twelfth H site, H(20) is bonded in a single-bond geometry to one C(8) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(8) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one N(4) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one N(4) atom. In the sixteenth H site, H(24) is bonded in a single-bond geometry to one N(11) atom. In the seventeenth H site, H(25) is bonded in a single-bond geometry to one N(11) atom. In the eighteenth H site, H(26) is bonded in a single-bond geometry to one C(15) atom. In the nineteenth H site, H(27) is bonded in a single-bond geometry to one C(15) atom. In the twentieth H site, H(32) is bonded in a single-bond geometry to one N(12) atom. In the twenty-first H site, H(33) is bonded in a single-bond geometry to one C(18) atom. In the twenty-second H site, H(34) is bonded in a single-bond geometry to one C(18) atom. In the twenty-third H site, H(35) is bonded in a single-bond geometry to one C(19) atom. In the twenty-fourth H site, H(37) is bonded in a single-bond geometry to one N(13) atom. In the twenty-fifth H site, H(42) is bonded in a single-bond geometry to one C(22) atom. In the twenty-sixth H site, H(43) is bonded in a single-bond geometry to one C(22) atom. In the twenty-seventh H site, H(44) is bonded in a single-bond geometry to one N(14) atom. In the twenty-eighth H site, H(45) is bonded in a single-bond geometry to one N(14) atom. In the twenty-ninth H site, H(46) is bonded in a single-bond geometry to one N(21) atom. In the thirtieth H site, H(47) is bonded in a single-bond geometry to one N(21) atom. In the thirty-first H site, H(48) is bonded in a single-bond geometry to one C(29) atom. In the thirty-second H site, H(49) is bonded in a single-bond geometry to one C(29) atom. In the thirty-third H site, H(52) is bonded in a single-bond geometry to one C(31) atom. In the thirty-fourth H site, H(53) is bonded in a single-bond geometry to one C(31) atom. In the thirty-fifth H site, H(54) is bonded in a single-bond geometry to one N(22) atom. In the thirty-sixth H site, H(55) is bonded in a single-bond geometry to one C(32) atom. In the thirty-seventh H site, H(56) is bonded in a single-bond geometry to one C(32) atom. In the thirty-eighth H site, H(57) is bonded in a single-bond geometry to one C(33) atom. In the thirty-ninth H site, H(58) is bonded in a single-bond geometry to one C(33) atom. In the fortieth H site, H(59) is bonded in a single-bond geometry to one C(34) atom. In the forty-first H site, H(60) is bonded in a single-bond geometry to one C(34) atom. In the forty-second H site, H(63) is bonded in a single-bond geometry to one C(36) atom. In the forty-third H site, H(64) is bonded in a single-bond geometry to one C(36) atom. In the forty-fourth H site, H(65) is bonded in a single-bond geometry to one N(24) atom. In the forty-fifth H site, H(66) is bonded in a single-bond geometry to one N(24) atom. In the forty-sixth H site, H(36) is bonded in a single-bond geometry to one C(19) atom. In the forty-seventh H site, H(38) is bonded in a single-bond geometry to one C(20) atom. In the forty-eighth H site, H(39) is bonded in a single-bond geometry to one C(20) atom. Linkers: 10 NCCCNCCNCCCN. Metal clusters: 16 [Fe] ,24 [Ni]. The MOF has largest included sphere 5.60 A, density 1.22 g/cm3, surface area 4948.58 m2/g, accessible volume 0.37 cm3/g