NiH5(CO)5 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(26), one O(38), one O(42), one O(57), and one O(65) atom to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Ni(1)-O(1) bond length is 2.01 Å. The Ni(1)-O(26) bond length is 2.03 Å. The Ni(1)-O(38) bond length is 2.41 Å. The Ni(1)-O(42) bond length is 2.04 Å. The Ni(1)-O(57) bond length is 2.01 Å. The Ni(1)-O(65) bond length is 2.14 Å. In the second Ni site, Ni(2) is bonded to one O(2), one O(25), one O(37), one O(41), one O(58), and one O(66) atom to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. The Ni(2)-O(2) bond length is 2.01 Å. The Ni(2)-O(25) bond length is 2.03 Å. The Ni(2)-O(37) bond length is 2.40 Å. The Ni(2)-O(41) bond length is 2.04 Å. The Ni(2)-O(58) bond length is 2.01 Å. The Ni(2)-O(66) bond length is 2.14 Å. In the third Ni site, Ni(3) is bonded to one O(28), one O(3), one O(40), one O(44), one O(59), and one O(67) atom to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Ni(3)-O(28) bond length is 2.03 Å. The Ni(3)-O(3) bond length is 2.01 Å. The Ni(3)-O(40) bond length is 2.40 Å. The Ni(3)-O(44) bond length is 2.04 Å. The Ni(3)-O(59) bond length is 2.01 Å. The Ni(3)-O(67) bond length is 2.14 Å. In the fourth Ni site, Ni(4) is bonded to one O(27), one O(39), one O(4), one O(43), one O(60), and one O(68) atom to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Ni(4)-O(27) bond length is 2.03 Å. The Ni(4)-O(39) bond length is 2.38 Å. The Ni(4)-O(4) bond length is 2.01 Å. The Ni(4)-O(43) bond length is 2.04 Å. The Ni(4)-O(60) bond length is 2.01 Å. The Ni(4)-O(68) bond length is 2.14 Å. In the fifth Ni site, Ni(5) is bonded to one O(17), one O(22), one O(54), one O(57), one O(61), and one O(69) atom to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Ni(5)-O(17) bond length is 2.21 Å. The Ni(5)-O(22) bond length is 2.01 Å. The Ni(5)-O(54) bond length is 2.07 Å. The Ni(5)-O(57) bond length is 2.05 Å. The Ni(5)-O(61) bond length is 2.10 Å. The Ni(5)-O(69) bond length is 2.16 Å. In the sixth Ni site, Ni(6) is bonded to one O(18), one O(21), one O(53), one O(58), one O(62), and one O(70) atom to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. The Ni(6)-O(18) bond length is 2.20 Å. The Ni(6)-O(21) bond length is 2.00 Å. The Ni(6)-O(53) bond length is 2.11 Å. The Ni(6)-O(58) bond length is 2.06 Å. The Ni(6)-O(62) bond length is 2.09 Å. The Ni(6)-O(70) bond length is 2.15 Å. In the seventh Ni site, Ni(7) is bonded to one O(19), one O(24), one O(56), one O(59), one O(63), and one O(71) atom to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Ni(7)-O(19) bond length is 2.20 Å. The Ni(7)-O(24) bond length is 2.00 Å. The Ni(7)-O(56) bond length is 2.10 Å. The Ni(7)-O(59) bond length is 2.07 Å. The Ni(7)-O(63) bond length is 2.09 Å. The Ni(7)-O(71) bond length is 2.14 Å. In the eighth Ni site, Ni(8) is bonded to one O(20), one O(23), one O(55), one O(60), one O(64), and one O(72) atom to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Ni(8)-O(20) bond length is 2.20 Å. The Ni(8)-O(23) bond length is 2.01 Å. The Ni(8)-O(55) bond length is 2.10 Å. The Ni(8)-O(60) bond length is 2.07 Å. The Ni(8)-O(64) bond length is 2.08 Å. The Ni(8)-O(72) bond length is 2.15 Å. In the ninth Ni site, Ni(9) is bonded to one O(29), one O(42), one O(5), one O(57), one O(61), and one O(73) atom to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. The Ni(9)-O(29) bond length is 2.03 Å. The Ni(9)-O(42) bond length is 2.13 Å. The Ni(9)-O(5) bond length is 2.03 Å. The Ni(9)-O(57) bond length is 2.07 Å. The Ni(9)-O(61) bond length is 2.03 Å. The Ni(9)-O(73) bond length is 2.12 Å. In the tenth Ni site, Ni(10) is bonded to one O(30), one O(41), one O(58), one O(6), one O(62), and one O(74) atom to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. The Ni(10)-O(30) bond length is 2.03 Å. The Ni(10)-O(41) bond length is 2.14 Å. The Ni(10)-O(58) bond length is 2.06 Å. The Ni(10)-O(6) bond length is 2.03 Å. The Ni(10)-O(62) bond length is 2.04 Å. The Ni(10)-O(74) bond length is 2.13 Å. In the eleventh Ni site, Ni(11) is bonded to one O(31), one O(44), one O(59), one O(63), one O(7), and one O(75) atom to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. The Ni(11)-O(31) bond length is 2.04 Å. The Ni(11)-O(44) bond length is 2.20 Å. The Ni(11)-O(59) bond length is 2.10 Å. The Ni(11)-O(63) bond length is 2.06 Å. The Ni(11)-O(7) bond length is 2.05 Å. The Ni(11)-O(75) bond length is 2.17 Å. In the twelfth Ni site, Ni(12) is bonded to one O(32), one O(43), one O(60), one O(64), one O(76), and one O(8) atom to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. The Ni(12)-O(32) bond length is 2.03 Å. The Ni(12)-O(43) bond length is 2.20 Å. The Ni(12)-O(60) bond length is 2.11 Å. The Ni(12)-O(64) bond length is 2.05 Å. The Ni(12)-O(76) bond length is 2.17 Å. The Ni(12)-O(8) bond length is 2.06 Å. In the thirteenth Ni site, Ni(13) is bonded to one O(17), one O(33), one O(50), one O(61), one O(77), and one O(9) atom to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. The Ni(13)-O(17) bond length is 2.04 Å. The Ni(13)-O(33) bond length is 2.07 Å. The Ni(13)-O(50) bond length is 2.05 Å. The Ni(13)-O(61) bond length is 2.01 Å. The Ni(13)-O(77) bond length is 2.09 Å. The Ni(13)-O(9) bond length is 2.38 Å. In the fourteenth Ni site, Ni(14) is bonded to one O(10), one O(18), one O(34), one O(49), one O(62), and one O(78) atom to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. The Ni(14)-O(10) bond length is 2.36 Å. The Ni(14)-O(18) bond length is 2.04 Å. The Ni(14)-O(34) bond length is 2.07 Å. The Ni(14)-O(49) bond length is 2.05 Å. The Ni(14)-O(62) bond length is 2.01 Å. The Ni(14)-O(78) bond length is 2.08 Å. In the fifteenth Ni site, Ni(15) is bonded to one O(11), one O(19), one O(35), one O(52), one O(63), and one O(79) atom to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. The Ni(15)-O(11) bond length is 2.35 Å. The Ni(15)-O(19) bond length is 2.04 Å. The Ni(15)-O(35) bond length is 2.07 Å. The Ni(15)-O(52) bond length is 2.05 Å. The Ni(15)-O(63) bond length is 2.01 Å. The Ni(15)-O(79) bond length is 2.09 Å. In the sixteenth Ni site, Ni(16) is bonded to one O(12), one O(20), one O(36), one O(51), one O(64), and one O(80) atom to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. The Ni(16)-O(12) bond length is 2.36 Å. The Ni(16)-O(20) bond length is 2.04 Å. The Ni(16)-O(36) bond length is 2.07 Å. The Ni(16)-O(51) bond length is 2.05 Å. The Ni(16)-O(64) bond length is 2.01 Å. The Ni(16)-O(80) bond length is 2.09 Å. There are eighty inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(5) atom. The C(1)-C(5) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(5) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(2), and one O(6) atom. The C(2)-C(6) bond length is 1.50 Å. The C(2)-O(2) bond length is 1.28 Å. The C(2)-O(6) 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(7), one O(3), and one O(7) atom. The C(3)-C(7) bond length is 1.50 Å. The C(3)-O(3) bond length is 1.28 Å. The C(3)-O(7) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(4), and one O(8) atom. The C(4)-C(8) bond length is 1.50 Å. The C(4)-O(4) bond length is 1.28 Å. The C(4)-O(8) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(25), and one C(9) atom. The C(5)-C(25) bond length is 1.40 Å. The C(5)-C(9) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(26) atom. The C(6)-C(10) bond length is 1.40 Å. The C(6)-C(26) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(27), and one C(3) atom. The C(7)-C(11) bond length is 1.40 Å. The C(7)-C(27) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(28), and one C(4) atom. The C(8)-C(12) bond length is 1.40 Å. The C(8)-C(28) bond length is 1.40 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(5) and one H(9,10,11,12,35,36) atom. The C(9)-H(9,10,11,12,35,36) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(6) and one H(9,10,11,12,35,36) atom. The C(10)-H(9,10,11,12,35,36) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(7) and one H(9,10,11,12,35,36) atom. The C(11)-H(9,10,11,12,35,36) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(9,10,11,12,35,36) atom. The C(12)-H(9,10,11,12,35,36) bond length is 1.09 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one O(9) atom. The C(13)-O(9) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one O(10) atom. The C(14)-O(10) bond length is 1.40 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one O(11) atom. The C(15)-O(11) bond length is 1.40 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one O(12) atom. The C(16)-O(12) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(21) and one H(13,14) atom. The C(17)-C(21) bond length is 1.40 Å. The C(17)-H(13,14) bond length is 1.09 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(22) and one H(13,14) atom. The C(18)-C(22) bond length is 1.40 Å. The C(18)-H(13,14) bond length is 1.09 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(23) and one H(15) atom. The C(19)-C(23) bond length is 1.40 Å. The C(19)-H(15) bond length is 1.09 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(24) and one H(16) atom. The C(20)-C(24) bond length is 1.40 Å. The C(20)-H(16) bond length is 1.09 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(17), one C(25), and one C(37) atom. The C(21)-C(25) bond length is 1.40 Å. The C(21)-C(37) bond length is 1.50 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(18), one C(26), and one C(38) atom. The C(22)-C(26) bond length is 1.40 Å. The C(22)-C(38) bond length is 1.50 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(19), one C(27), and one C(39) atom. The C(23)-C(27) bond length is 1.40 Å. The C(23)-C(39) bond length is 1.50 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(20), one C(28), and one C(40) atom. The C(24)-C(28) bond length is 1.40 Å. The C(24)-C(40) bond length is 1.50 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(21); one C(5); and one H(17,18) atom. The C(25)-H(17,18) bond length is 1.09 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(22); one C(6); and one H(17,18) atom. The C(26)-H(17,18) bond length is 1.09 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(23), one C(7), and one H(19) atom. The C(27)-H(19) bond length is 1.09 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(24), one C(8), and one H(20) atom. The C(28)-H(20) bond length is 1.09 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal non-coplanar geometry to one H(21), one H(25), and one O(9) atom. The C(29)-H(21) bond length is 1.10 Å. The C(29)-H(25) bond length is 1.10 Å. The C(29)-O(9) bond length is 1.44 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal non-coplanar geometry to one H(22), one H(26), and one O(10) atom. The C(30)-H(22) bond length is 1.10 Å. The C(30)-H(26) bond length is 1.10 Å. The C(30)-O(10) bond length is 1.44 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal non-coplanar geometry to one H(23), one H(27), and one O(11) atom. The C(31)-H(23) bond length is 1.10 Å. The C(31)-H(27) bond length is 1.10 Å. The C(31)-O(11) bond length is 1.44 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal non-coplanar geometry to one H(24), one H(28), and one O(12) atom. The C(32)-H(24) bond length is 1.10 Å. The C(32)-H(28) bond length is 1.10 Å. The C(32)-O(12) bond length is 1.44 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(17) atom. The C(33)-O(13) bond length is 1.26 Å. The C(33)-O(17) bond length is 1.28 Å. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(18) atom. The C(34)-O(14) bond length is 1.26 Å. The C(34)-O(18) bond length is 1.28 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one O(15,16) and one O(19) atom. The C(35)-O(15,16) bond length is 1.26 Å. The C(35)-O(19) bond length is 1.28 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one O(15,16) and one O(20) atom. The C(36)-O(15,16) bond length is 1.26 Å. The C(36)-O(20) bond length is 1.28 Å. In the thirty-seventh C site, C(37) is bonded in a bent 120 degrees geometry to one C(21), one O(21), and one O(25) atom. The C(37)-O(21) bond length is 1.27 Å. The C(37)-O(25) bond length is 1.28 Å. In the thirty-eighth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(22), and one O(26) atom. The C(38)-O(22) bond length is 1.27 Å. The C(38)-O(26) bond length is 1.28 Å. In the thirty-ninth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(23), and one O(27) atom. The C(39)-O(23) bond length is 1.27 Å. The C(39)-O(27) bond length is 1.28 Å. In the fortieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(24), and one O(28) atom. The C(40)-O(24) bond length is 1.27 Å. The C(40)-O(28) bond length is 1.28 Å. In the forty-first C site, C(41) is bonded in a bent 120 degrees geometry to one C(45), one O(29), and one O(33) atom. The C(41)-C(45) bond length is 1.50 Å. The C(41)-O(29) bond length is 1.27 Å. The C(41)-O(33) bond length is 1.29 Å. In the forty-second C site, C(42) is bonded in a bent 120 degrees geometry to one C(46), one O(30), and one O(34) atom. The C(42)-C(46) bond length is 1.50 Å. The C(42)-O(30) bond length is 1.27 Å. The C(42)-O(34) bond length is 1.29 Å. In the forty-third C site, C(43) is bonded in a bent 120 degrees geometry to one C(47), one O(31), and one O(35) atom. The C(43)-C(47) bond length is 1.50 Å. The C(43)-O(31) bond length is 1.27 Å. The C(43)-O(35) bond length is 1.29 Å. In the forty-fourth C site, C(44) is bonded in a bent 120 degrees geometry to one C(48), one O(32), and one O(36) atom. The C(44)-C(48) bond length is 1.50 Å. The C(44)-O(32) bond length is 1.27 Å. The C(44)-O(36) bond length is 1.29 Å. In the forty-fifth C site, C(45) is bonded in a trigonal planar geometry to one C(41), one C(49), and one C(65) atom. The C(45)-C(49) bond length is 1.40 Å. The C(45)-C(65) bond length is 1.40 Å. In the forty-sixth C site, C(46) is bonded in a trigonal planar geometry to one C(42), one C(50), and one C(66) atom. The C(46)-C(50) bond length is 1.40 Å. The C(46)-C(66) bond length is 1.40 Å. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(43), one C(51), and one C(67) atom. The C(47)-C(51) bond length is 1.40 Å. The C(47)-C(67) bond length is 1.40 Å. In the forty-eighth C site, C(48) is bonded in a trigonal planar geometry to one C(44), one C(52), and one C(68) atom. The C(48)-C(52) bond length is 1.40 Å. The C(48)-C(68) bond length is 1.40 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(45) and one H(29) atom. The C(49)-H(29) bond length is 1.09 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(46) and one H(30,31,32) atom. The C(50)-H(30,31,32) bond length is 1.09 Å. In the fifty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(47) and one H(30,31,32) atom. The C(51)-H(30,31,32) bond length is 1.09 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(48) and one H(30,31,32) atom. The C(52)-H(30,31,32) bond length is 1.09 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one O(37) atom. The C(53)-O(37) bond length is 1.39 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one O(38) atom. The C(54)-O(38) bond length is 1.39 Å. In the fifty-fifth C site, C(55) is bonded in a distorted single-bond geometry to one O(39) atom. The C(55)-O(39) bond length is 1.39 Å. In the fifty-sixth C site, C(56) is bonded in a distorted single-bond geometry to one O(40) atom. The C(56)-O(40) bond length is 1.39 Å. In the fifty-seventh C site, C(57) is bonded in a distorted single-bond geometry to one C(61) and one H(33,34) atom. The C(57)-C(61) bond length is 1.40 Å. The C(57)-H(33,34) bond length is 1.09 Å. In the fifty-eighth C site, C(58) is bonded in a distorted single-bond geometry to one C(62) and one H(33,34) atom. The C(58)-C(62) bond length is 1.40 Å. The C(58)-H(33,34) bond length is 1.09 Å. In the fifty-ninth C site, C(59) is bonded in a distorted single-bond geometry to one C(63) and one H(9,10,11,12,35,36) atom. The C(59)-C(63) bond length is 1.40 Å. The C(59)-H(9,10,11,12,35,36) bond length is 1.09 Å. In the sixtieth C site, C(60) is bonded in a distorted single-bond geometry to one C(64) and one H(9,10,11,12,35,36) atom. The C(60)-C(64) bond length is 1.40 Å. The C(60)-H(9,10,11,12,35,36) bond length is 1.09 Å. In the sixty-first C site, C(61) is bonded in a trigonal planar geometry to one C(57), one C(65), and one C(77) atom. The C(61)-C(65) bond length is 1.40 Å. The C(61)-C(77) bond length is 1.50 Å. In the sixty-second C site, C(62) is bonded in a trigonal planar geometry to one C(58), one C(66), and one C(78) atom. The C(62)-C(66) bond length is 1.40 Å. The C(62)-C(78) bond length is 1.50 Å. In the sixty-third C site, C(63) is bonded in a trigonal planar geometry to one C(59), one C(67), and one C(79) atom. The C(63)-C(67) bond length is 1.40 Å. The C(63)-C(79) bond length is 1.50 Å. In the sixty-fourth C site, C(64) is bonded in a trigonal planar geometry to one C(60), one C(68), and one C(80) atom. The C(64)-C(68) bond length is 1.40 Å. The C(64)-C(80) bond length is 1.50 Å. In the sixty-fifth C site, C(65) is bonded in a distorted single-bond geometry to one C(45), one C(61), and one H(37) atom. The C(65)-H(37) bond length is 1.09 Å. In the sixty-sixth C site, C(66) is bonded in a distorted single-bond geometry to one C(46), one C(62), and one H(38) atom. The C(66)-H(38) bond length is 1.09 Å. In the sixty-seventh C site, C(67) is bonded in a distorted single-bond geometry to one C(47); one C(63); and one H(39,40) atom. The C(67)-H(39,40) bond length is 1.09 Å. In the sixty-eighth C site, C(68) is bonded in a distorted single-bond geometry to one C(48); one C(64); and one H(39,40) atom. The C(68)-H(39,40) bond length is 1.09 Å. In the sixty-ninth C site, C(69) is bonded in a distorted trigonal non-coplanar geometry to one H(41), one H(45), and one O(37) atom. The C(69)-H(41) bond length is 1.10 Å. The C(69)-H(45) bond length is 1.10 Å. The C(69)-O(37) bond length is 1.44 Å. In the seventieth C site, C(70) is bonded in a distorted trigonal non-coplanar geometry to one H(42), one H(46), and one O(38) atom. The C(70)-H(42) bond length is 1.10 Å. The C(70)-H(46) bond length is 1.10 Å. The C(70)-O(38) bond length is 1.44 Å. In the seventy-first C site, C(71) is bonded in a distorted trigonal non-coplanar geometry to one H(43), one H(47), and one O(39) atom. The C(71)-H(43) bond length is 1.10 Å. The C(71)-H(47) bond length is 1.10 Å. The C(71)-O(39) bond length is 1.44 Å. In the seventy-second C site, C(72) is bonded in a distorted trigonal non-coplanar geometry to one H(44), one H(48), and one O(40) atom. The C(72)-H(44) bond length is 1.10 Å. The C(72)-H(48) bond length is 1.10 Å. The C(72)-O(40) bond length is 1.44 Å. In the seventy-third C site, C(73) is bonded in a distorted bent 120 degrees geometry to one O(41) and one O(45) atom. The C(73)-O(41) bond length is 1.29 Å. The C(73)-O(45) bond length is 1.26 Å. In the seventy-fourth C site, C(74) is bonded in a distorted bent 120 degrees geometry to one O(42) and one O(46) atom. The C(74)-O(42) bond length is 1.29 Å. The C(74)-O(46) bond length is 1.26 Å. In the seventy-fifth C site, C(75) is bonded in a distorted bent 120 degrees geometry to one O(43) and one O(47) atom. The C(75)-O(43) bond length is 1.29 Å. The C(75)-O(47) bond length is 1.26 Å. In the seventy-sixth C site, C(76) is bonded in a distorted bent 120 degrees geometry to one O(44) and one O(48) atom. The C(76)-O(44) bond length is 1.29 Å. The C(76)-O(48) bond length is 1.26 Å. In the seventy-seventh C site, C(77) is bonded in a distorted bent 120 degrees geometry to one C(61), one O(49), and one O(53) atom. The C(77)-O(49) bond length is 1.29 Å. The C(77)-O(53) bond length is 1.26 Å. In the seventy-eighth C site, C(78) is bonded in a distorted bent 120 degrees geometry to one C(62), one O(50), and one O(54) atom. The C(78)-O(50) bond length is 1.29 Å. The C(78)-O(54) bond length is 1.26 Å. In the seventy-ninth C site, C(79) is bonded in a distorted bent 120 degrees geometry to one C(63), one O(51), and one O(55) atom. The C(79)-O(51) bond length is 1.29 Å. The C(79)-O(55) bond length is 1.26 Å. In the eightieth C site, C(80) is bonded in a distorted bent 120 degrees geometry to one C(64), one O(52), and one O(56) atom. The C(80)-O(52) bond length is 1.29 Å. The C(80)-O(56) bond length is 1.26 Å. There are sixty-nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(57) atom. The H(1)-O(57) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(58) atom. The H(2)-O(58) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(59) atom. The H(3)-O(59) bond length is 0.98 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(60) atom. The H(4)-O(60) bond length is 0.98 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(61) atom. The H(5)-O(61) bond length is 0.98 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(62) atom. The H(6)-O(62) bond length is 0.98 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(63) atom. The H(7)-O(63) bond length is 0.98 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(64) atom. The H(8)-O(64) bond length is 0.98 Å. In the ninth H site, H(9,10,11,12,35,36) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(13,14) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(17,18) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the eighteenth H site, H(23) is bonded in a single-bond geometry to one C(31) atom. In the nineteenth H site, H(24) is bonded in a single-bond geometry to one C(32) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(29) atom. In the twenty-first H site, H(26) is bonded in a single-bond geometry to one C(30) atom. In the twenty-second H site, H(27) is bonded in a single-bond geometry to one C(31) atom. In the twenty-third H site, H(28) is bonded in a single-bond geometry to one C(32) atom. In the twenty-fourth H site, H(29) is bonded in a single-bond geometry to one C(49) atom. In the twenty-fifth H site, H(30,31,32) is bonded in a single-bond geometry to one C(50) atom. In the twenty-sixth H site, H(33,34) is bonded in a single-bond geometry to one C(57) atom. In the twenty-seventh H site, H(37) is bonded in a single-bond geometry to one C(65) atom. In the twenty-eighth H site, H(38) is bonded in a single-bond geometry to one C(66) atom. In the twenty-ninth H site, H(39,40) is bonded in a single-bond geometry to one C(67) atom. In the thirtieth H site, H(41) is bonded in a single-bond geometry to one C(69) atom. In the thirty-first H site, H(42) is bonded in a single-bond geometry to one C(70) atom. In the thirty-second H site, H(43) is bonded in a single-bond geometry to one C(71) atom. In the thirty-third H site, H(44) is bonded in a single-bond geometry to one C(72) atom. In the thirty-fourth H site, H(45) is bonded in a single-bond geometry to one C(69) atom. In the thirty-fifth H site, H(46) is bonded in a single-bond geometry to one C(70) atom. In the thirty-sixth H site, H(47) is bonded in a single-bond geometry to one C(71) atom. In the thirty-seventh H site, H(48) is bonded in a single-bond geometry to one C(72) atom. In the thirty-eighth H site, H(49) is bonded in a single-bond geometry to one O(65) atom. The H(49)-O(65) bond length is 1.01 Å. In the thirty-ninth H site, H(50) is bonded in a single-bond geometry to one O(66) atom. The H(50)-O(66) bond length is 1.01 Å. In the fortieth H site, H(51) is bonded in a single-bond geometry to one O(67) atom. The H(51)-O(67) bond length is 1.01 Å. In the forty-first H site, H(52) is bonded in a single-bond geometry to one O(68) atom. The H(52)-O(68) bond length is 1.01 Å. In the forty-second H site, H(53) is bonded in a single-bond geometry to one O(65) atom. The H(53)-O(65) bond length is 0.98 Å. In the forty-third H site, H(54) is bonded in a single-bond geometry to one O(66) atom. The H(54)-O(66) bond length is 0.98 Å. In the forty-fourth H site, H(55) is bonded in a single-bond geometry to one O(67) atom. The H(55)-O(67) bond length is 0.98 Å. In the forty-fifth H site, H(56) is bonded in a single-bond geometry to one O(68) atom. The H(56)-O(68) bond length is 0.98 Å. In the forty-sixth H site, H(57) is bonded in a single-bond geometry to one O(69) atom. The H(57)-O(69) bond length is 0.97 Å. In the forty-seventh H site, H(58) is bonded in a single-bond geometry to one O(70) atom. The H(58)-O(70) bond length is 0.97 Å. In the forty-eighth H site, H(59) is bonded in a single-bond geometry to one O(71) atom. The H(59)-O(71) bond length is 0.97 Å. In the forty-ninth H site, H(60) is bonded in a single-bond geometry to one O(72) atom. The H(60)-O(72) bond length is 0.97 Å. In the fiftieth H site, H(61) is bonded in a single-bond geometry to one O(69) atom. The H(61)-O(69) bond length is 0.99 Å. In the fifty-first H site, H(62) is bonded in a single-bond geometry to one O(70) atom. The H(62)-O(70) bond length is 0.99 Å. In the fifty-second H site, H(63) is bonded in a single-bond geometry to one O(71) atom. The H(63)-O(71) bond length is 0.99 Å. In the fifty-third H site, H(64) is bonded in a single-bond geometry to one O(72) atom. The H(64)-O(72) bond length is 0.99 Å. In the fifty-fourth H site, H(65) is bonded in a single-bond geometry to one O(73) atom. The H(65)-O(73) bond length is 0.99 Å. In the fifty-fifth H site, H(66) is bonded in a single-bond geometry to one O(74) atom. The H(66)-O(74) bond length is 0.99 Å. In the fifty-sixth H site, H(67) is bonded in a single-bond geometry to one O(75) atom. The H(67)-O(75) bond length is 0.99 Å. In the fifty-seventh H site, H(68) is bonded in a single-bond geometry to one O(76) atom. The H(68)-O(76) bond length is 0.99 Å. In the fifty-eighth H site, H(69) is bonded in a single-bond geometry to one O(73) atom. The H(69)-O(73) bond length is 0.98 Å. In the fifty-ninth H site, H(70) is bonded in a single-bond geometry to one O(74) atom. The H(70)-O(74) bond length is 0.98 Å. In the sixtieth H site, H(71) is bonded in a single-bond geometry to one O(75) atom. The H(71)-O(75) bond length is 0.98 Å. In the sixty-first H site, H(72) is bonded in a single-bond geometry to one O(76) atom. The H(72)-O(76) bond length is 0.98 Å. In the sixty-second H site, H(73) is bonded in a distorted single-bond geometry to one O(48) and one O(77) atom. The H(73)-O(48) bond length is 1.60 Å. The H(73)-O(77) bond length is 1.02 Å. In the sixty-third H site, H(74) is bonded in a distorted single-bond geometry to one O(47) and one O(78) atom. The H(74)-O(47) bond length is 1.60 Å. The H(74)-O(78) bond length is 1.02 Å. In the sixty-fourth H site, H(75) is bonded in a distorted single-bond geometry to one O(46) and one O(79) atom. The H(75)-O(46) bond length is 1.62 Å. The H(75)-O(79) bond length is 1.02 Å. In the sixty-fifth H site, H(76) is bonded in a distorted single-bond geometry to one O(45) and one O(80) atom. The H(76)-O(45) bond length is 1.61 Å. The H(76)-O(80) bond length is 1.02 Å. In the sixty-sixth H site, H(77) is bonded in a single-bond geometry to one O(77) atom. The H(77)-O(77) bond length is 0.98 Å. In the sixty-seventh H site, H(78) is bonded in a single-bond geometry to one O(78) atom. The H(78)-O(78) bond length is 0.98 Å. In the sixty-eighth H site, H(79) is bonded in a single-bond geometry to one O(79) atom. The H(79)-O(79) bond length is 0.98 Å. In the sixty-ninth H site, H(80) is bonded in a single-bond geometry to one O(80) atom. The H(80)-O(80) bond length is 0.98 Å. There are seventy-nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(3) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(9) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(10) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(11) and one C(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ni(12) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ni(13), one C(13), and one C(29) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(14), one C(14), and one C(30) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ni(15), one C(15), and one C(31) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ni(16), one C(16), and one C(32) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one C(34) atom. In the fifteenth O site, O(15,16) is bonded in a single-bond geometry to one C(35) atom. In the sixteenth O site, O(17) is bonded in a 3-coordinate geometry to one Ni(13), one Ni(5), and one C(33) atom. In the seventeenth O site, O(18) is bonded in a 3-coordinate geometry to one Ni(14), one Ni(6), and one C(34) atom. In the eighteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ni(15), one Ni(7), and one C(35) atom. In the nineteenth O site, O(20) is bonded in a 3-coordinate geometry to one Ni(16), one Ni(8), and one C(36) atom. In the twentieth O site, O(21) is bonded in a bent 120 degrees geometry to one Ni(6) and one C(37) atom. In the twenty-first O site, O(22) is bonded in a bent 120 degrees geometry to one Ni(5) and one C(38) atom. In the twenty-second O site, O(23) is bonded in a bent 120 degrees geometry to one Ni(8) and one C(39) atom. In the twenty-third O site, O(24) is bonded in a bent 120 degrees geometry to one Ni(7) and one C(40) atom. In the twenty-fourth O site, O(25) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(37) atom. In the twenty-fifth O site, O(26) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(38) atom. In the twenty-sixth O site, O(27) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(39) atom. In the twenty-seventh O site, O(28) is bonded in a bent 120 degrees geometry to one Ni(3) and one C(40) atom. In the twenty-eighth O site, O(29) is bonded in a bent 120 degrees geometry to one Ni(9) and one C(41) atom. In the twenty-ninth O site, O(30) is bonded in a bent 120 degrees geometry to one Ni(10) and one C(42) atom. In the thirtieth O site, O(31) is bonded in a bent 120 degrees geometry to one Ni(11) and one C(43) atom. In the thirty-first O site, O(32) is bonded in a bent 120 degrees geometry to one Ni(12) and one C(44) atom. In the thirty-second O site, O(33) is bonded in a bent 120 degrees geometry to one Ni(13) and one C(41) atom. In the thirty-third O site, O(34) is bonded in a bent 120 degrees geometry to one Ni(14) and one C(42) atom. In the thirty-fourth O site, O(35) is bonded in a bent 120 degrees geometry to one Ni(15) and one C(43) atom. In the thirty-fifth O site, O(36) is bonded in a bent 120 degrees geometry to one Ni(16) and one C(44) atom. In the thirty-sixth O site, O(37) is bonded in a distorted bent 120 degrees geometry to one Ni(2), one C(53), and one C(69) atom. In the thirty-seventh O site, O(38) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one C(54), and one C(70) atom. In the thirty-eighth O site, O(39) is bonded in a distorted bent 120 degrees geometry to one Ni(4), one C(55), and one C(71) atom. In the thirty-ninth O site, O(40) is bonded in a distorted bent 120 degrees geometry to one Ni(3), one C(56), and one C(72) atom. In the fortieth O site, O(41) is bonded in a distorted trigonal planar geometry to one Ni(10), one Ni(2), and one C(73) atom. In the forty-first O site, O(42) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(9), and one C(74) atom. In the forty-second O site, O(43) is bonded in a distorted trigonal planar geometry to one Ni(12), one Ni(4), and one C(75) atom. In the forty-third O site, O(44) is bonded in a 3-coordinate geometry to one Ni(11), one Ni(3), and one C(76) atom. In the forty-fourth O site, O(45) is bonded in a water-like geometry to one C(73) and one H(76) atom. In the forty-fifth O site, O(46) is bonded in a water-like geometry to one C(74) and one H(75) atom. In the forty-sixth O site, O(47) is bonded in a water-like geometry to one C(75) and one H(74) atom. In the forty-seventh O site, O(48) is bonded in a water-like geometry to one C(76) and one H(73) atom. In the forty-eighth O site, O(49) is bonded in a distorted bent 120 degrees geometry to one Ni(14) and one C(77) atom. In the forty-ninth O site, O(50) is bonded in a distorted bent 120 degrees geometry to one Ni(13) and one C(78) atom. In the fiftieth O site, O(51) is bonded in a bent 120 degrees geometry to one Ni(16) and one C(79) atom. In the fifty-first O site, O(52) is bonded in a distorted bent 120 degrees geometry to one Ni(15) and one C(80) atom. In the fifty-second O site, O(53) is bonded in a bent 120 degrees geometry to one Ni(6) and one C(77) atom. In the fifty-third O site, O(54) is bonded in a bent 120 degrees geometry to one Ni(5) and one C(78) atom. In the fifty-fourth O site, O(55) is bonded in a bent 120 degrees geometry to one Ni(8) and one C(79) atom. In the fifty-fifth O site, O(56) is bonded in a bent 120 degrees geometry to one Ni(7) and one C(80) atom. In the fifty-sixth O site, O(57) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(5), one Ni(9), and one H(1) atom. In the fifty-seventh O site, O(58) is bonded in a distorted single-bond geometry to one Ni(10), one Ni(2), one Ni(6), and one H(2) atom. In the fifty-eighth O site, O(59) is bonded in a distorted single-bond geometry to one Ni(11), one Ni(3), one Ni(7), and one H(3) atom. In the fifty-ninth O site, O(60) is bonded in a distorted single-bond geometry to one Ni(12), one Ni(4), one Ni(8), and one H(4) atom. In the sixtieth O site, O(61) is bonded in a distorted single-bond geometry to one Ni(13), one Ni(5), one Ni(9), and one H(5) atom. In the sixty-first O site, O(62) is bonded in a distorted single-bond geometry to one Ni(10), one Ni(14), one Ni(6), and one H(6) atom. In the sixty-second O site, O(63) is bonded in a distorted single-bond geometry to one Ni(11), one Ni(15), one Ni(7), and one H(7) atom. In the sixty-third O site, O(64) is bonded in a distorted single-bond geometry to one Ni(12), one Ni(16), one Ni(8), and one H(8) atom. In the sixty-fourth O site, O(65) is bonded in a distorted water-like geometry to one Ni(1), one H(49), and one H(53) atom. In the sixty-fifth O site, O(66) is bonded in a distorted water-like geometry to one Ni(2), one H(50), and one H(54) atom. In the sixty-sixth O site, O(67) is bonded in a distorted water-like geometry to one Ni(3), one H(51), and one H(55) atom. In the sixty-seventh O site, O(68) is bonded in a distorted water-like geometry to one Ni(4), one H(52), and one H(56) atom. In the sixty-eighth O site, O(69) is bonded in a distorted water-like geometry to one Ni(5), one H(57), and one H(61) atom. In the sixty-ninth O site, O(70) is bonded in a distorted water-like geometry to one Ni(6), one H(58), and one H(62) atom. In the seventieth O site, O(71) is bonded in a distorted water-like geometry to one Ni(7), one H(59), and one H(63) atom. In the seventy-first O site, O(72) is bonded in a distorted water-like geometry to one Ni(8), one H(60), and one H(64) atom. In the seventy-second O site, O(73) is bonded in a distorted water-like geometry to one Ni(9), one H(65), and one H(69) atom. In the seventy-third O site, O(74) is bonded in a distorted water-like geometry to one Ni(10), one H(66), and one H(70) atom. In the seventy-fourth O site, O(75) is bonded in a distorted water-like geometry to one Ni(11), one H(67), and one H(71) atom. In the seventy-fifth O site, O(76) is bonded in a distorted water-like geometry to one Ni(12), one H(68), and one H(72) atom. In the seventy-sixth O site, O(77) is bonded in a distorted water-like geometry to one Ni(13), one H(73), and one H(77) atom. In the seventy-seventh O site, O(78) is bonded in a distorted water-like geometry to one Ni(14), one H(74), and one H(78) atom. In the seventy-eighth O site, O(79) is bonded in a distorted water-like geometry to one Ni(15), one H(75), and one H(79) atom. In the seventy-ninth O site, O(80) is bonded in a distorted water-like geometry to one Ni(16), one H(76), and one H(80) atom. Linkers: 8 [O]C(=O)COc1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 O.O.O.O.O=[C]O[Ni@]1(O)O[C]O[Ni]O[C]O[Ni@@](O)(O[C]=O)O[C]O[Ni]O[C]O1. RCSR code: kgd. The MOF has largest included sphere 3.25 A, density 1.90 g/cm3, surface area 3174.83 m2/g, accessible volume 0.17 cm3/g