NdC9NH2O6I3 crystallizes in the triclinic P-1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Nd(1)-O(13) bond length is 2.48 Å. The Nd(1)-O(14) bond length is 2.63 Å. The Nd(1)-O(3) bond length is 2.44 Å. The Nd(1)-O(4) bond length is 2.45 Å. The Nd(1)-O(5) bond length is 2.58 Å. There is one shorter (2.44 Å) and one longer (2.63 Å) Nd(1)-O(6) bond length. In the second Nd site, Nd(2,3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(9), and two equivalent O(12) atoms. The Nd(2,3)-O(1) bond length is 2.48 Å. The Nd(2,3)-O(10) bond length is 2.45 Å. The Nd(2,3)-O(11) bond length is 2.58 Å. The Nd(2,3)-O(2) bond length is 2.63 Å. The Nd(2,3)-O(9) bond length is 2.44 Å. There is one shorter (2.44 Å) and one longer (2.63 Å) Nd(2,3)-O(12) bond length. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.28 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(8) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.40 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one I(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-I(1) bond length is 2.10 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.53 Å. The C(4)-C(6) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one I(2) atom. The C(6)-C(7) bond length is 1.43 Å. The C(6)-I(2) bond length is 2.10 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(6), one C(8), and one N(1) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(1) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(7), and one I(3) atom. The C(8)-I(3) bond length is 2.10 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one O(5) and one O(6) atom. The C(9)-O(5) bond length is 1.24 Å. The C(9)-O(6) bond length is 1.22 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(10)-C(11) bond length is 1.52 Å. The C(10)-O(7) bond length is 1.22 Å. The C(10)-O(8) bond length is 1.28 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(17) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(17) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one I(4) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-I(4) bond length is 2.10 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.53 Å. The C(13)-C(15) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(9) atom. The C(14)-O(10) bond length is 1.25 Å. The C(14)-O(9) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one I(5) atom. The C(15)-C(16) bond length is 1.43 Å. The C(15)-I(5) bond length is 2.10 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one N(2) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-N(2) bond length is 1.38 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(11), one C(16), and one I(6) atom. The C(17)-I(6) bond length is 2.10 Å. In the eighteenth C site, C(18,27) is bonded in a bent 120 degrees geometry to one O(11) and one O(12) atom. The C(18,27)-O(11) bond length is 1.24 Å. The C(18,27)-O(12) bond length is 1.22 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(13), and one O(14) atom. The C(19)-C(20) bond length is 1.52 Å. The C(19)-O(13) bond length is 1.22 Å. The C(19)-O(14) bond length is 1.28 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(26) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-C(26) bond length is 1.40 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one I(7) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-I(7) bond length is 2.10 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.53 Å. The C(22)-C(24) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(15), and one O(16) atom. The C(23)-O(15) bond length is 1.25 Å. The C(23)-O(16) bond length is 1.25 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(22), one C(25), and one I(8) atom. The C(24)-C(25) bond length is 1.43 Å. The C(24)-I(8) bond length is 2.10 Å. In the twenty-fifth C site, C(25) is bonded in a single-bond geometry to one C(24), one C(26), and one N(3) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-N(3) bond length is 1.38 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(20), one C(25), and one I(9) atom. The C(26)-I(9) bond length is 2.10 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(7) and two equivalent H(1,2) atoms. Both N(1)-H(1,2) bond lengths are 1.11 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(16), one H(3), and one H(4) atom. The N(2)-H(3) bond length is 1.11 Å. The N(2)-H(4) bond length is 1.11 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(25), one H(5), and one H(6) atom. The N(3)-H(5) bond length is 1.11 Å. The N(3)-H(6) bond length is 1.11 Å. There are five inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one N(3) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one N(3) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Nd(2,3) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nd(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Nd(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Nd(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(10) atom. The O(7)-Nd(2,3) bond length is 2.48 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one Nd(2,3) and one C(10) atom. The O(8)-Nd(2,3) bond length is 2.63 Å. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Nd(2,3) and one C(18,27) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Nd(2,3) and one C(18,27) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Nd(1) and one C(19) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Nd(1) and one C(19) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(23) atom. The O(15)-Nd(2,3) bond length is 2.44 Å. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(23) atom. The O(16)-Nd(2,3) bond length is 2.45 Å. In the seventeenth O site, O(17) is bonded in a distorted L-shaped geometry to one Nd(2,3) and one C(18,27) atom. The O(17)-Nd(2,3) bond length is 2.58 Å. The O(17)-C(18,27) bond length is 1.24 Å. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to two equivalent Nd(2,3) and one C(18,27) atom. There is one shorter (2.44 Å) and one longer (2.63 Å) O(18)-Nd(2,3) bond length. The O(18)-C(18,27) bond length is 1.22 Å. There are nine inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one C(3) atom. In the second I site, I(2) is bonded in a single-bond geometry to one C(6) atom. In the third I site, I(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth I site, I(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth I site, I(5) is bonded in a single-bond geometry to one C(15) atom. In the sixth I site, I(6) is bonded in a single-bond geometry to one C(17) atom. In the seventh I site, I(7) is bonded in a single-bond geometry to one C(21) atom. In the eighth I site, I(8) is bonded in a single-bond geometry to one C(24) atom. In the ninth I site, I(9) is bonded in a single-bond geometry to one C(26) atom. Linkers: 6 Nc1c(I)c(C([O])=O)c(I)c(C([O])=O)c1I. Metal clusters: 3 [C]1O[Nd]234(O1)O[C]O[Nd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 12.82 A, density 1.66 g/cm3, surface area 2310.53 m2/g, accessible volume 0.36 cm3/g