GdCu3H18(CO)21(CH)3 crystallizes in the triclinic P-1 space group. The structure consists of six 02329_fluka molecules inside a GdCu3H18(CO)21 framework. In the GdCu3H18(CO)21 framework, Gd(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(13), one O(15), one O(17), one O(19), and one O(9) atom. The Gd(1)-O(1) bond length is 2.54 Å. The Gd(1)-O(10) bond length is 2.93 Å. The Gd(1)-O(11) bond length is 2.42 Å. The Gd(1)-O(12) bond length is 2.40 Å. The Gd(1)-O(13) bond length is 2.44 Å. The Gd(1)-O(15) bond length is 2.45 Å. The Gd(1)-O(17) bond length is 2.39 Å. The Gd(1)-O(19) bond length is 2.36 Å. The Gd(1)-O(9) bond length is 2.40 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. The Cu(1)-O(2) bond length is 1.88 Å. The Cu(1)-O(4) bond length is 1.94 Å. The Cu(1)-O(6) bond length is 1.92 Å. The Cu(1)-O(8) bond length is 1.93 Å. In the second Cu site, Cu(2) is bonded in a distorted square pyramidal geometry to one O(1), one O(20), one O(3), one O(4), and one O(8) atom. The Cu(2)-O(1) bond length is 1.91 Å. The Cu(2)-O(20) bond length is 2.45 Å. The Cu(2)-O(3) bond length is 1.92 Å. The Cu(2)-O(4) bond length is 1.95 Å. The Cu(2)-O(8) bond length is 1.96 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(10), one O(18), and two equivalent O(14) atoms. The Cu(3)-O(10) bond length is 1.90 Å. The Cu(3)-O(18) bond length is 1.90 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu(3)-O(14) bond length. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(9) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-C(7) bond length is 1.40 Å. The C(1)-C(9) bond length is 1.42 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(5) atom. The C(2)-O(2) bond length is 1.30 Å. The C(2)-O(5) bond length is 1.27 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(7) atom. The C(3)-C(5) bond length is 1.49 Å. The C(3)-O(3) bond length is 1.30 Å. The C(3)-O(7) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(9) atom. The C(4)-C(10) bond length is 1.40 Å. The C(4)-C(12) bond length is 1.47 Å. The C(4)-C(9) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(3) atom. The C(5)-C(11) bond length is 1.42 Å. The C(5)-C(13) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(8) atom. The C(6)-C(11) bond length is 1.42 Å. The C(6)-C(15) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.49 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(7)-H(1) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(21), and one O(6) atom. The C(8)-O(21) bond length is 1.25 Å. The C(8)-O(6) bond length is 1.32 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one O(8) atom. The C(9)-O(8) bond length is 1.34 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(10)-H(2) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(5), one C(6), and one O(4) atom. The C(11)-O(4) bond length is 1.34 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(9) atom. The C(12)-O(1) bond length is 1.31 Å. The C(12)-O(9) bond length is 1.27 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(13)-H(3) bond length is 1.09 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(22) atom. The C(14)-C(16) bond length is 1.48 Å. The C(14)-C(20) bond length is 1.40 Å. The C(14)-C(22) bond length is 1.43 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(15)-H(4) bond length is 1.09 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(10), and one O(11) atom. The C(16)-O(10) bond length is 1.30 Å. The C(16)-O(11) bond length is 1.27 Å. In the seventeenth C site, C(20) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(20)-H(8) bond length is 1.09 Å. In the eighteenth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(24) atom. The C(21)-C(22) bond length is 1.42 Å. The C(21)-C(23) bond length is 1.40 Å. The C(21)-C(24) bond length is 1.50 Å. In the nineteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(14), one C(21), and one O(14) atom. The C(22)-O(14) bond length is 1.35 Å. In the twentieth C site, C(23) is bonded in a distorted single-bond geometry to one C(21) and one H(9) atom. The C(23)-H(9) bond length is 1.09 Å. In the twenty-first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(16), and one O(18) atom. The C(24)-O(16) bond length is 1.25 Å. The C(24)-O(18) bond length is 1.31 Å. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(10) is bonded in a distorted single-bond geometry to one O(16) and one O(17) atom. The H(10)-O(16) bond length is 1.66 Å. The H(10)-O(17) bond length is 1.01 Å. In the eighth H site, H(11) is bonded in a single-bond geometry to one O(19) atom. The H(11)-O(19) bond length is 0.99 Å. In the ninth H site, H(12) is bonded in a distorted single-bond geometry to one O(13) and one O(6) atom. The H(12)-O(13) bond length is 1.00 Å. The H(12)-O(6) bond length is 1.65 Å. In the tenth H site, H(13) is bonded in a distorted single-bond geometry to one O(20) and one O(21) atom. The H(13)-O(20) bond length is 1.00 Å. The H(13)-O(21) bond length is 1.66 Å. In the eleventh H site, H(14) is bonded in a single-bond geometry to one O(12) and one O(5) atom. The H(14)-O(12) bond length is 0.99 Å. The H(14)-O(5) bond length is 1.71 Å. In the twelfth H site, H(15) is bonded in a single-bond geometry to one O(20) atom. The H(15)-O(20) bond length is 0.98 Å. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one O(17) atom. The H(16)-O(17) bond length is 0.99 Å. In the fourteenth H site, H(17) is bonded in a distorted single-bond geometry to one O(15) atom. The H(17)-O(15) bond length is 1.00 Å. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one O(19) atom. The H(18)-O(19) bond length is 0.99 Å. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one O(15) atom. The H(19)-O(15) bond length is 0.98 Å. In the seventeenth H site, H(20) is bonded in a distorted single-bond geometry to one O(12) and one O(5) atom. The H(20)-O(12) bond length is 1.01 Å. The H(20)-O(5) bond length is 1.65 Å. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one O(13) atom. The H(21)-O(13) bond length is 0.98 Å. There are twenty-one inequivalent O sites. In the first O site, O(16) is bonded in a bent 120 degrees geometry to one C(24) and one H(10) atom. In the second O site, O(17) is bonded in a distorted water-like geometry to one Gd(1), one H(10), and one H(16) atom. In the third O site, O(18) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(24) atom. In the fourth O site, O(19) is bonded in a distorted water-like geometry to one Gd(1), one H(11), and one H(18) atom. In the fifth O site, O(20) is bonded in a distorted water-like geometry to one Cu(2), one H(13), and one H(15) atom. In the sixth O site, O(21) is bonded in a distorted bent 120 degrees geometry to one C(8) and one H(13) atom. In the seventh O site, O(1) is bonded in a 2-coordinate geometry to one Gd(1), one Cu(2), and one C(12) atom. In the eighth O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the ninth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(3) atom. In the tenth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one C(11) atom. In the eleventh O site, O(5) is bonded in a 3-coordinate geometry to one C(2), one H(14), and one H(20) atom. In the twelfth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(8), and one H(12) atom. In the thirteenth O site, O(7) is bonded in a distorted single-bond geometry to one C(3) atom. In the fourteenth O site, O(8) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one C(9) atom. In the fifteenth O site, O(9) is bonded in a distorted water-like geometry to one Gd(1) and one C(12) atom. In the sixteenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Gd(1), one Cu(3), and one C(16) atom. In the seventeenth O site, O(11) is bonded in a distorted water-like geometry to one Gd(1) and one C(16) atom. In the eighteenth O site, O(12) is bonded in a water-like geometry to one Gd(1), one H(14), and one H(20) atom. In the nineteenth O site, O(13) is bonded in a water-like geometry to one Gd(1), one H(12), and one H(21) atom. In the twentieth O site, O(14) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(22) atom. In the twenty-first O site, O(15) is bonded in a water-like geometry to one Gd(1), one H(17), and one H(19) atom. Linkers: 6 [O]C(=O)c1cccc(C([O])=O)c1[O]. Metal clusters: 2 [Gd] ,6 [Cu]. The MOF has largest included sphere 1.74 A, density 2.50 g/cm3, surface area 2738.48 m2/g, accessible volume 0.04 cm3/g