| Identification code | NpMNT_0m |
| Empirical formula | C28K5N14NpS8 |
| Formula weight | 1221.40 |
| Temperature/K | 100.00 |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 14.0465(4) |
| b/Å | 18.5992(5) |
| c/Å | 18.0751(5) |
| α/° | 90 |
| β/° | 91.7110(10) |
| γ/° | 90 |
| Volume/Å3 | 4720.1(2) |
| Z | 4 |
| ρcalcg/cm3 | 1.719 |
| μ/mm‑1 | 3.034 |
| F(000) | 2328.0 |
| Crystal size/mm3 | 0.229 × 0.185 × 0.18 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 3.634 to 72.678 |
| Index ranges | -23 ≤ h ≤ 23, -30 ≤ k ≤ 30, -29 ≤ l ≤ 30 |
| Reflections collected | 108923 |
| Independent reflections | 22697 [Rint = 0.0366, Rsigma = 0.0304] |
| Data/restraints/parameters | 22697/63/533 |
| Goodness-of-fit on F2 | 1.065 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0425, wR2 = 0.1061 |
| Final R indexes [all data] | R1 = 0.0600, wR2 = 0.1144 |
| Largest diff. peak/hole / e Å-3 | 1.79/-2.44 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Np01 | 8510.0(2) | 8046.8(2) | 2592.9(2) | 24.36(3) |
| K3 | 3727.7(4) | 8041.6(3) | 5551.4(3) | 25.42(10) |
| S4 | 7909.2(5) | 9432.9(3) | 3091.0(4) | 25.57(12) |
| S8 | -184.5(6) | 8545.0(4) | 3775.0(4) | 28.65(13) |
| S5 | -2658.5(6) | 1677.0(4) | 2799.2(4) | 31.90(14) |
| S3 | 6886.9(6) | 7846.8(4) | 3489.5(5) | 31.81(15) |
| S1 | 5776.8(6) | 4210.6(4) | 3324.9(4) | 30.75(14) |
| S7 | -767.1(8) | 6839.3(4) | 3470.9(5) | 39.84(19) |
| S2 | 4816.9(6) | 2547.4(5) | 3141.9(5) | 35.75(16) |
| S6 | -2202.9(7) | 3215.6(5) | 3663.7(5) | 37.12(17) |
| C5 | 6579(2) | 8665.9(15) | 3861.9(16) | 25.6(5) |
| N4 | 6411(2) | 10477.0(16) | 4312(2) | 41.4(7) |
| C6 | 6989.5(19) | 9314.6(14) | 3697.7(15) | 23.3(4) |
| C7 | 5818(3) | 8643.8(17) | 4367(2) | 37.1(7) |
| C8 | 6654(2) | 9948.1(16) | 4045.8(17) | 29.0(5) |
| N00K | 1757(3) | 4752(2) | 5411(2) | 58.7(10) |
| C9 | -1591(2) | 1871.1(18) | 3267.5(18) | 33.2(6) |
| N6 | 223(3) | 2659(2) | 4324(2) | 51.3(8) |
| N2 | 2844(3) | 2935(2) | 4379(2) | 56.4(10) |
| N1 | 3906(3) | 4861(2) | 4543(2) | 54.9(9) |
| C14 | 580(2) | 7822.5(16) | 3942.5(16) | 28.6(5) |
| N3 | 5200(3) | 8590(2) | 4763(2) | 58.1(11) |
| N00R | 4317(4) | 6828(2) | 4607(2) | 63.2(12) |
| C10 | -1405(2) | 2501.8(19) | 3629.5(17) | 34.0(6) |
| C13 | 329(3) | 7122.7(16) | 3824.7(17) | 32.1(6) |
| N7 | 1557(4) | 6144(2) | 4188(3) | 71.7(13) |
| C1 | 4754(2) | 3910.7(19) | 3750.8(17) | 32.6(6) |
| C3 | 4275(3) | 4436(2) | 4193(2) | 40.7(8) |
| C12 | -498(3) | 2583(2) | 4014(2) | 41.6(8) |
| C4 | 3520(3) | 3073(2) | 4065(2) | 42.0(8) |
| N5 | -309(3) | 880(2) | 3248(3) | 66.7(12) |
| C010 | 1496(4) | 4578(2) | 4843(3) | 58.7(12) |
| C2 | 4372(2) | 3238(2) | 3677.7(18) | 33.3(6) |
| C15 | 1008(3) | 6579(2) | 4028(2) | 45.3(9) |
| C11 | -873(3) | 1320(2) | 3266(3) | 45.1(8) |
| N8 | 2231(3) | 8113(2) | 4528(3) | 57.0(10) |
| C015 | 5651(4) | 6221(2) | 3856(3) | 59.7(13) |
| C16 | 1496(3) | 7980(2) | 4266(2) | 37.5(7) |
| C017 | 1453(7) | 215(7) | 4752(5) | 51(3) |
| C018 | 4894(4) | 6566.1(19) | 4269(2) | 51.8(11) |
| N019 | -104(4) | 5058(4) | 7616(3) | 83.1(16) |
| C01A | 1151(7) | -362(6) | 5235(6) | 50(2) |
| N01B | 1717(7) | 705(8) | 4401(7) | 67(3) |
| C01C | 1203(7) | 4366(4) | 4090(4) | 119(4) |
| C01D | -996(5) | 4756(6) | 8835(4) | 116(3) |
| C01E | -503(4) | 4898(5) | 8142(3) | 85(2) |
| C01F | 2924(6) | 6221(6) | 2708(5) | 103(2) |
| C17 | 2330(9) | 6745(8) | 2438(7) | 194(7) |
| N21 | 3344(8) | 5744(7) | 2865(9) | 217(7) |
| K5 | 1607.8(6) | 4763.0(5) | 6931.5(4) | 41.77(16) |
| N9 | 2552(8) | -1090(6) | 2764(5) | 147(3) |
| C18 | 4199(9) | -1831(6) | 2791(7) | 139(4) |
| C19 | 3255(9) | -1481(8) | 2787(7) | 150(4) |
| C01B | 1319(9) | -125(6) | 4965(7) | 49(3) |
| C0 | 1609(7) | 593(6) | 4723(6) | 42(2) |
| N01C | 1873(6) | 1158(6) | 4543(5) | 53(3) |
| K2 | 2987.7(6) | 5906.8(4) | 5088.6(5) | 44.56(17) |
| K1 | 1639.4(7) | 2223.3(9) | 5170.0(6) | 69.2(4) |
| K4 | 769.4(11) | -252.4(6) | 2843.5(7) | 72.5(3) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Np01 | 30.69(5) | 22.26(5) | 20.18(5) | -2.54(3) | 1.72(3) | 1.61(4) |
| K3 | 28.4(3) | 23.6(2) | 24.4(2) | 0.60(18) | 3.46(19) | -0.59(19) |
| S4 | 29.0(3) | 19.6(2) | 28.5(3) | 1.5(2) | 7.6(2) | 0.1(2) |
| S8 | 31.7(3) | 24.0(3) | 30.0(3) | -4.2(2) | -3.7(3) | 3.1(2) |
| S5 | 36.5(4) | 26.9(3) | 32.2(3) | 8.8(3) | -2.1(3) | -1.8(3) |
| S3 | 34.1(4) | 20.8(3) | 41.1(4) | -4.6(3) | 10.3(3) | -6.5(2) |
| S1 | 30.8(3) | 32.7(3) | 29.2(3) | -3.9(3) | 7.3(3) | -5.9(3) |
| S7 | 56.6(5) | 23.0(3) | 39.2(4) | 1.0(3) | -9.9(4) | -4.0(3) |
| S2 | 36.5(4) | 36.1(4) | 34.7(4) | 5.7(3) | 0.9(3) | -10.2(3) |
| S6 | 44.1(4) | 41.7(4) | 25.3(3) | -2.7(3) | -2.6(3) | -0.1(3) |
| C5 | 25.3(12) | 25.0(11) | 26.8(11) | -1.8(9) | 4.8(9) | -2.7(9) |
| N4 | 38.8(15) | 29.5(13) | 56.9(19) | -8.6(12) | 15.8(14) | -0.6(11) |
| C6 | 24.9(11) | 21.7(10) | 23.3(11) | -1.6(8) | 3.3(9) | 0.2(8) |
| C7 | 39.1(16) | 27.2(13) | 45.7(18) | -4.2(12) | 15.6(14) | -2.9(12) |
| C8 | 28.9(13) | 25.6(12) | 32.9(13) | -1.2(10) | 6.9(11) | 0.1(10) |
| N00K | 78(3) | 51(2) | 47(2) | 6.9(16) | 5.2(19) | -13(2) |
| C9 | 32.2(14) | 37.6(15) | 29.8(13) | 9.6(11) | 1.1(11) | -3.0(11) |
| N6 | 40.4(17) | 63(2) | 51(2) | -1.5(17) | -0.2(15) | -7.9(16) |
| N2 | 38.2(17) | 67(2) | 65(2) | 15.5(19) | 7.9(16) | -12.9(16) |
| N1 | 51(2) | 65(2) | 49.5(19) | -12.9(17) | 21.9(16) | -10.5(17) |
| C14 | 35.3(14) | 27.6(12) | 22.7(11) | 0.7(9) | -1.7(10) | 4.0(11) |
| N3 | 56(2) | 47.3(19) | 73(3) | -7.9(18) | 41(2) | -8.3(16) |
| N00R | 105(4) | 44.5(19) | 39.6(18) | -9.4(15) | -8(2) | 26(2) |
| C10 | 35.9(15) | 41.6(16) | 24.6(12) | 7.5(11) | 1.5(11) | -3.1(12) |
| C13 | 45.9(17) | 25.7(12) | 24.3(12) | 3.5(9) | -3.3(11) | 5.7(11) |
| N7 | 96(3) | 50(2) | 69(3) | 22(2) | 8(2) | 36(2) |
| C1 | 29.9(14) | 44.2(16) | 23.8(12) | 0.5(11) | 3.1(10) | -4.8(12) |
| C3 | 34.1(16) | 57(2) | 31.6(15) | -2.8(14) | 8.4(12) | -11.0(15) |
| C12 | 39.6(18) | 53(2) | 32.1(15) | 3.5(14) | 4.4(13) | -5.1(15) |
| C4 | 31.7(15) | 52(2) | 42.5(18) | 9.9(15) | -1.2(13) | -7.6(14) |
| N5 | 44(2) | 50(2) | 105(4) | -9(2) | -19(2) | 5.2(16) |
| C010 | 81(3) | 36.3(19) | 58(3) | 5.9(18) | -19(2) | -13(2) |
| C2 | 28.1(13) | 44.1(16) | 27.8(13) | 7.3(12) | 0.7(11) | -4.6(12) |
| C15 | 68(3) | 31.5(15) | 36.5(17) | 7.5(13) | -0.9(17) | 14.4(16) |
| C11 | 35.4(17) | 42.0(19) | 58(2) | 3.5(17) | -4.4(16) | -3.5(14) |
| N8 | 45.0(19) | 63(2) | 62(2) | 0.6(18) | -16.3(17) | 7.0(17) |
| C015 | 98(4) | 27.5(16) | 55(2) | -5.3(15) | 33(2) | -13.5(19) |
| C16 | 39.6(17) | 39.7(17) | 32.9(15) | 2.9(12) | -4.5(13) | 7.7(13) |
| C017 | 40(4) | 75(7) | 38(4) | -13(5) | -5(3) | 14(5) |
| C018 | 100(4) | 23.4(13) | 31.8(16) | 0.0(12) | 3.9(19) | 0.7(18) |
| N019 | 70(3) | 127(5) | 52(3) | 0(3) | -4(2) | 10(3) |
| C01A | 43(4) | 50(5) | 56(5) | -6(4) | -6(4) | -2(3) |
| N01B | 46(4) | 89(7) | 65(6) | 7(5) | -1(4) | 12(4) |
| C01C | 212(10) | 52(3) | 87(5) | -14(3) | -85(6) | 1(4) |
| C01D | 57(3) | 215(10) | 76(4) | 66(5) | 11(3) | -9(5) |
| C01E | 56(3) | 140(6) | 59(3) | 27(4) | -4(3) | -8(4) |
| C01F | 89(5) | 125(7) | 95(6) | -1(5) | -5(4) | 18(5) |
| C17 | 160(10) | 269(15) | 156(10) | 127(11) | 56(8) | 141(11) |
| N21 | 169(10) | 161(10) | 325(17) | 109(11) | 44(11) | 71(8) |
| K5 | 50.3(4) | 42.4(4) | 32.2(3) | -6.4(3) | -4.9(3) | -2.1(3) |
| N9 | 148(6) | 160(7) | 134(6) | 19(6) | 4(5) | -27(6) |
| C18 | 166(8) | 120(6) | 129(7) | -10(5) | -30(6) | 30(6) |
| C19 | 149(8) | 164(8) | 136(7) | 3(7) | 0(7) | -5(7) |
| C01B | 52(5) | 40(5) | 54(6) | -13(4) | -9(5) | -1(4) |
| C0 | 34(4) | 59(6) | 33(4) | -7(4) | 1(3) | 2(4) |
| N01C | 52(4) | 61(6) | 45(4) | 0(3) | -1(3) | 0(4) |
| K2 | 46.1(4) | 35.9(4) | 51.4(4) | -6.9(3) | -1.5(3) | 2.6(3) |
| K1 | 39.2(4) | 129.6(11) | 38.9(4) | 25.3(6) | 2.0(4) | -9.2(6) |
| K4 | 107.6(10) | 48.6(5) | 60.9(6) | 5.8(5) | -5.1(6) | -11.7(6) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Np01 | K31 | 4.2279(6) | N6 | K1 | 2.602(4) | |
| Np01 | S4 | 2.8661(7) | N2 | C4 | 1.151(5) | |
| Np01 | S82 | 2.9245(7) | N2 | K1 | 2.608(4) | |
| Np01 | S53 | 2.8936(8) | N1 | C3 | 1.145(5) | |
| Np01 | S3 | 2.8608(8) | N1 | K2 | 2.549(4) | |
| Np01 | S14 | 2.9222(8) | C14 | C13 | 1.364(4) | |
| Np01 | S72 | 2.9150(9) | C14 | C16 | 1.427(5) | |
| Np01 | S24 | 2.8873(8) | N00R | C018 | 1.139(6) | |
| Np01 | S63 | 2.8948(9) | N00R | K2 | 2.697(5) | |
| Np01 | K15 | 4.0863(10) | C10 | C12 | 1.441(5) | |
| Np01 | K46 | 4.4942(13) | C13 | C15 | 1.431(5) | |
| K3 | S57 | 3.4181(10) | N7 | C15 | 1.148(5) | |
| K3 | S25 | 3.2663(11) | N7 | K2 | 2.586(5) | |
| K3 | S67 | 3.4999(11) | C1 | C3 | 1.442(5) | |
| K3 | N48 | 2.774(3) | C1 | C2 | 1.366(5) | |
| K3 | N3 | 2.743(3) | C1 | K43 | 3.338(3) | |
| K3 | N00R | 2.963(4) | C4 | C2 | 1.437(5) | |
| K3 | N8 | 2.762(4) | N5 | C11 | 1.140(6) | |
| K3 | K2 | 4.1825(10) | N5 | K4 | 2.707(4) | |
| S4 | C6 | 1.733(3) | C010 | C01C | 1.465(8) | |
| S4 | K51 | 3.1211(11) | C010 | K2 | 3.263(5) | |
| S8 | C14 | 1.741(3) | N8 | C16 | 1.150(5) | |
| S8 | K17 | 3.1761(13) | C015 | C018 | 1.466(7) | |
| S8 | K49 | 3.1254(15) | C017 | C01A | 1.454(11) | |
| S5 | C9 | 1.738(3) | C017 | N01B | 1.176(11) | |
| S5 | K510 | 3.2557(12) | C017 | C01B | 0.766(12) | |
| S3 | C5 | 1.726(3) | C017 | C0 | 0.739(11) | |
| S3 | K15 | 3.1422(13) | C017 | N01C | 1.893(14) | |
| S1 | C1 | 1.742(3) | C018 | K2 | 3.332(5) | |
| S1 | K25 | 3.3145(12) | N019 | C01E | 1.157(7) | |
| S1 | K43 | 3.1466(16) | N019 | K5 | 2.790(5) | |
| S7 | C13 | 1.731(4) | C01A | C01B | 0.704(11) | |
| S7 | K57 | 3.2793(12) | N01B | C01B | 1.939(14) | |
| S7 | K17 | 3.2797(17) | N01B | C0 | 0.640(12) | |
| S2 | C2 | 1.736(4) | N01B | N01C | 0.907(13) | |
| S6 | C10 | 1.739(4) | N01B | K1 | 3.151(16) | |
| S6 | K27 | 3.0189(12) | C01D | C01E | 1.473(8) | |
| C5 | C6 | 1.373(4) | C01F | C17 | 1.364(12) | |
| C5 | C7 | 1.428(4) | C01F | N21 | 1.097(12) | |
| C5 | K15 | 3.434(3) | C01F | K43 | 3.461(10) | |
| N4 | C8 | 1.151(4) | N21 | K43 | 2.592(14) | |
| C6 | C8 | 1.423(4) | K5 | K2 | 4.4457(13) | |
| C7 | N3 | 1.145(4) | N9 | C19 | 1.226(12) | |
| N00K | C010 | 1.128(6) | N9 | K4 | 2.955(12) | |
| N00K | K5 | 2.762(4) | C18 | C19 | 1.478(13) | |
| N00K | K2 | 2.829(4) | C01B | C0 | 1.466(11) | |
| C9 | C10 | 1.364(5) | C0 | N01C | 1.164(11) | |
| C9 | C11 | 1.438(5) | C0 | K1 | 3.137(12) | |
| N6 | C12 | 1.152(5) | N01C | K1 | 2.310(11) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| K31 | Np01 | K42 | 110.84(2) | N01B | C017 | C01A | 175.7(12) | |
| S4 | Np01 | K31 | 137.267(17) | N01B | C017 | N01C | 21.4(7) | |
| S4 | Np01 | S83 | 70.71(2) | C01B | C017 | C01A | 8.1(11) | |
| S4 | Np01 | S54 | 138.20(2) | C01B | C017 | N01B | 174.7(17) | |
| S4 | Np01 | S15 | 67.74(2) | C01B | C017 | N01C | 161.4(14) | |
| S4 | Np01 | S73 | 128.54(2) | C0 | C017 | C01A | 146.8(15) | |
| S4 | Np01 | S25 | 133.26(2) | C0 | C017 | N01B | 29.0(11) | |
| S4 | Np01 | S64 | 87.89(2) | C0 | C017 | C01B | 154(2) | |
| S4 | Np01 | K16 | 77.02(3) | C0 | C017 | N01C | 7.6(10) | |
| S4 | Np01 | K42 | 63.19(2) | N00R | C018 | C015 | 178.2(5) | |
| S83 | Np01 | K31 | 136.824(18) | N00R | C018 | K2 | 47.5(3) | |
| S83 | Np01 | K16 | 50.62(2) | C015 | C018 | K2 | 132.1(2) | |
| S83 | Np01 | K42 | 43.77(2) | C01E | N019 | K5 | 139.4(5) | |
| S54 | Np01 | K31 | 53.470(18) | C01B | C01A | C017 | 8.8(12) | |
| S54 | Np01 | S83 | 134.71(2) | C017 | N01B | C01B | 2.1(7) | |
| S54 | Np01 | S15 | 131.24(2) | C017 | N01B | K1 | 116.2(9) | |
| S54 | Np01 | S73 | 65.78(2) | C01B | N01B | K1 | 117.9(6) | |
| S54 | Np01 | S64 | 69.84(3) | C0 | N01B | C017 | 34.1(13) | |
| S54 | Np01 | K16 | 95.80(3) | C0 | N01B | C01B | 35.5(13) | |
| S54 | Np01 | K42 | 158.42(3) | C0 | N01B | N01C | 96(2) | |
| S3 | Np01 | K31 | 120.784(18) | C0 | N01B | K1 | 83.0(16) | |
| S3 | Np01 | S4 | 72.05(2) | N01C | N01B | C017 | 130.3(15) | |
| S3 | Np01 | S83 | 96.91(2) | N01C | N01B | C01B | 131.5(12) | |
| S3 | Np01 | S54 | 72.16(2) | N01C | N01B | K1 | 18.7(8) | |
| S3 | Np01 | S15 | 135.27(2) | N019 | C01E | C01D | 175.2(10) | |
| S3 | Np01 | S73 | 82.06(3) | C17 | C01F | K44 | 141.9(8) | |
| S3 | Np01 | S25 | 153.15(2) | N21 | C01F | C17 | 171.2(16) | |
| S3 | Np01 | S64 | 87.77(3) | N21 | C01F | K44 | 31.7(9) | |
| S3 | Np01 | K16 | 50.06(2) | C01F | N21 | K44 | 135.4(12) | |
| S3 | Np01 | K42 | 127.36(2) | S48 | K5 | S515 | 84.26(3) | |
| S15 | Np01 | K31 | 79.876(18) | S48 | K5 | S77 | 141.64(4) | |
| S15 | Np01 | S83 | 87.82(2) | S48 | K5 | K2 | 90.81(3) | |
| S15 | Np01 | K16 | 132.96(3) | S515 | K5 | S77 | 57.72(3) | |
| S15 | Np01 | K42 | 44.18(2) | S515 | K5 | K2 | 128.01(3) | |
| S73 | Np01 | K31 | 94.19(2) | S77 | K5 | K2 | 115.52(3) | |
| S73 | Np01 | S83 | 69.25(2) | N00K | K5 | S48 | 127.67(10) | |
| S73 | Np01 | S15 | 139.46(3) | N00K | K5 | S515 | 116.15(10) | |
| S73 | Np01 | K16 | 52.69(3) | N00K | K5 | S77 | 79.06(9) | |
| S73 | Np01 | K42 | 104.72(3) | N00K | K5 | N019 | 122.31(15) | |
| S25 | Np01 | K31 | 50.46(2) | N00K | K5 | K2 | 37.85(9) | |
| S25 | Np01 | S83 | 86.38(2) | N019 | K5 | S48 | 95.93(12) | |
| S25 | Np01 | S54 | 86.57(2) | N019 | K5 | S515 | 102.27(13) | |
| S25 | Np01 | S15 | 71.31(2) | N019 | K5 | S77 | 88.14(14) | |
| S25 | Np01 | S73 | 74.19(3) | N019 | K5 | K2 | 129.70(13) | |
| S25 | Np01 | S64 | 100.36(3) | C19 | N9 | K4 | 173.4(10) | |
| S25 | Np01 | K16 | 118.83(2) | N9 | C19 | C18 | 169.5(15) | |
| S25 | Np01 | K42 | 71.99(3) | C017 | C01B | N01B | 3.2(10) | |
| S64 | Np01 | K31 | 55.10(2) | C017 | C01B | C0 | 12.8(10) | |
| S64 | Np01 | S83 | 155.24(2) | C01A | C01B | C017 | 163(2) | |
| S64 | Np01 | S15 | 72.20(3) | C01A | C01B | N01B | 165.9(17) | |
| S64 | Np01 | S73 | 135.49(3) | C01A | C01B | C0 | 151.4(17) | |
| S64 | Np01 | K16 | 137.70(2) | C0 | C01B | N01B | 14.7(6) | |
| S64 | Np01 | K42 | 115.61(3) | C017 | C0 | C01B | 13.2(10) | |
| K16 | Np01 | K31 | 144.29(2) | C017 | C0 | N01C | 167.6(16) | |
| K16 | Np01 | K42 | 92.51(2) | C017 | C0 | K1 | 154.6(13) | |
| S57 | K3 | Np018 | 42.862(14) | N01B | C0 | C017 | 117(2) | |
| S57 | K3 | S67 | 57.22(2) | N01B | C0 | C01B | 129.9(18) | |
| S57 | K3 | K2 | 101.93(2) | N01B | C0 | N01C | 50.8(15) | |
| S26 | K3 | Np018 | 42.977(16) | N01B | C0 | K1 | 85.4(16) | |
| S26 | K3 | S57 | 72.69(2) | C01B | C0 | K1 | 143.6(7) | |
| S26 | K3 | S67 | 81.97(2) | N01C | C0 | C01B | 177.4(12) | |
| S26 | K3 | K2 | 88.44(2) | N01C | C0 | K1 | 36.7(6) | |
| S67 | K3 | Np018 | 42.714(15) | C017 | N01C | K1 | 130.3(5) | |
| S67 | K3 | K2 | 45.20(2) | N01B | N01C | C017 | 28.3(8) | |
| N49 | K3 | Np018 | 113.02(8) | N01B | N01C | C0 | 33.1(8) | |
| N49 | K3 | S57 | 74.72(7) | N01B | N01C | K1 | 154.1(11) | |
| N49 | K3 | S26 | 108.24(8) | C0 | N01C | C017 | 4.8(6) | |
| N49 | K3 | S67 | 125.60(7) | C0 | N01C | K1 | 125.8(7) | |
| N49 | K3 | N00R | 146.06(12) | K3 | K2 | K5 | 114.56(2) | |
| N49 | K3 | K2 | 160.57(8) | S16 | K2 | K3 | 76.64(2) | |
| N3 | K3 | Np018 | 134.98(11) | S16 | K2 | C018 | 90.13(8) | |
| N3 | K3 | S57 | 138.92(9) | S16 | K2 | K5 | 63.19(2) | |
| N3 | K3 | S26 | 92.01(11) | S67 | K2 | K3 | 55.35(2) | |
| N3 | K3 | S67 | 159.90(8) | S67 | K2 | S16 | 65.34(3) | |
| N3 | K3 | N49 | 74.50(10) | S67 | K2 | C010 | 105.30(11) | |
| N3 | K3 | N00R | 75.90(13) | S67 | K2 | C018 | 116.71(7) | |
| N3 | K3 | N8 | 101.81(15) | S67 | K2 | K5 | 61.44(3) | |
| N3 | K3 | K2 | 115.85(8) | N00K | K2 | K3 | 146.03(10) | |
| N00R | K3 | Np018 | 99.61(8) | N00K | K2 | S16 | 94.53(9) | |
| N00R | K3 | S57 | 139.17(10) | N00K | K2 | S67 | 91.00(10) | |
| N00R | K3 | S26 | 88.95(8) | N00K | K2 | C010 | 19.74(12) | |
| N00R | K3 | S67 | 84.80(11) | N00K | K2 | C018 | 151.05(12) | |
| N00R | K3 | K2 | 39.96(11) | N00K | K2 | K5 | 36.81(9) | |
| N8 | K3 | Np018 | 122.29(10) | N1 | K2 | K3 | 132.54(9) | |
| N8 | K3 | S57 | 103.39(10) | N1 | K2 | S16 | 91.53(10) | |
| N8 | K3 | S26 | 161.42(10) | N1 | K2 | S67 | 154.43(11) | |
| N8 | K3 | S67 | 80.84(10) | N1 | K2 | N00K | 79.63(13) | |
| N8 | K3 | N49 | 87.58(12) | N1 | K2 | N00R | 89.79(12) | |
| N8 | K3 | N00R | 82.55(13) | N1 | K2 | N7 | 106.21(15) | |
| N8 | K3 | K2 | 74.44(9) | N1 | K2 | C010 | 72.53(14) | |
| K2 | K3 | Np018 | 72.302(16) | N1 | K2 | C018 | 71.69(11) | |
| Np01 | S4 | K51 | 113.08(3) | N1 | K2 | K5 | 99.32(9) | |
| C6 | S4 | Np01 | 108.45(9) | N00R | K2 | K3 | 44.88(8) | |
| C6 | S4 | K51 | 93.04(10) | N00R | K2 | S16 | 88.38(9) | |
| Np0110 | S8 | K17 | 84.00(3) | N00R | K2 | S67 | 99.76(8) | |
| Np0110 | S8 | K411 | 95.90(3) | N00R | K2 | N00K | 169.09(13) | |
| C14 | S8 | Np0110 | 104.62(10) | N00R | K2 | C010 | 152.28(13) | |
| C14 | S8 | K17 | 87.30(11) | N00R | K2 | C018 | 18.14(10) | |
| C14 | S8 | K411 | 111.96(12) | N00R | K2 | K5 | 150.15(9) | |
| K411 | S8 | K17 | 159.94(5) | N7 | K2 | K3 | 98.49(11) | |
| Np0112 | S5 | K37 | 83.67(2) | N7 | K2 | S16 | 158.89(11) | |
| Np0112 | S5 | K513 | 118.93(3) | N7 | K2 | S67 | 94.82(11) | |
| C9 | S5 | Np0112 | 106.31(11) | N7 | K2 | N00K | 77.96(15) | |
| C9 | S5 | K37 | 86.49(12) | N7 | K2 | N00R | 102.73(15) | |
| C9 | S5 | K513 | 131.42(12) | N7 | K2 | C010 | 63.88(14) | |
| K513 | S5 | K37 | 113.90(3) | N7 | K2 | C018 | 106.05(14) | |
| Np01 | S3 | K16 | 85.66(3) | N7 | K2 | K5 | 101.86(11) | |
| C5 | S3 | Np01 | 108.61(10) | C010 | K2 | K3 | 154.32(10) | |
| C5 | S3 | K16 | 84.41(11) | C010 | K2 | S16 | 112.67(9) | |
| Np0114 | S1 | K26 | 105.24(3) | C010 | K2 | C018 | 137.70(12) | |
| Np0114 | S1 | K44 | 95.48(3) | C010 | K2 | K5 | 56.41(9) | |
| C1 | S1 | Np0114 | 108.36(12) | C018 | K2 | K3 | 62.71(6) | |
| C1 | S1 | K26 | 90.81(11) | C018 | K2 | K5 | 152.05(8) | |
| C1 | S1 | K44 | 80.58(11) | S87 | K1 | Np016 | 45.378(18) | |
| K44 | S1 | K26 | 159.18(4) | S87 | K1 | S77 | 61.83(3) | |
| Np0110 | S7 | K57 | 117.53(3) | S87 | K1 | C56 | 87.10(5) | |
| Np0110 | S7 | K17 | 82.32(3) | S36 | K1 | Np016 | 44.273(19) | |
| C13 | S7 | Np0110 | 104.95(10) | S36 | K1 | S87 | 86.52(3) | |
| C13 | S7 | K57 | 131.98(11) | S36 | K1 | S77 | 72.34(3) | |
| C13 | S7 | K17 | 84.80(11) | S36 | K1 | C56 | 30.00(5) | |
| K57 | S7 | K17 | 120.61(4) | S36 | K1 | N01B | 105.79(19) | |
| Np0114 | S2 | K36 | 86.57(3) | S77 | K1 | Np016 | 44.99(2) | |
| C2 | S2 | Np0114 | 109.26(11) | S77 | K1 | C56 | 99.04(6) | |
| C2 | S2 | K36 | 94.16(11) | C56 | K1 | Np016 | 59.65(5) | |
| Np0112 | S6 | K37 | 82.19(3) | N6 | K1 | Np016 | 123.96(9) | |
| Np0112 | S6 | K27 | 114.05(4) | N6 | K1 | S87 | 89.91(9) | |
| C10 | S6 | Np0112 | 106.47(12) | N6 | K1 | S36 | 160.13(11) | |
| C10 | S6 | K37 | 84.67(11) | N6 | K1 | S77 | 88.74(10) | |
| C10 | S6 | K27 | 133.56(11) | N6 | K1 | C56 | 169.10(12) | |
| K27 | S6 | K37 | 79.45(3) | N6 | K1 | N2 | 90.96(13) | |
| S3 | C5 | K16 | 65.58(10) | N6 | K1 | N01B | 93.2(2) | |
| C6 | C5 | S3 | 125.4(2) | N6 | K1 | C0 | 98.4(2) | |
| C6 | C5 | C7 | 119.4(3) | N2 | K1 | Np016 | 131.16(11) | |
| C6 | C5 | K16 | 103.25(18) | N2 | K1 | S87 | 175.54(12) | |
| C7 | C5 | S3 | 115.2(2) | N2 | K1 | S36 | 91.19(10) | |
| C7 | C5 | K16 | 102.0(2) | N2 | K1 | S77 | 113.81(12) | |
| C8 | N4 | K39 | 155.3(3) | N2 | K1 | C56 | 92.83(11) | |
| C5 | C6 | S4 | 125.0(2) | N2 | K1 | N01B | 100.5(2) | |
| C5 | C6 | C8 | 119.0(2) | N2 | K1 | C0 | 110.7(2) | |
| C8 | C6 | S4 | 116.0(2) | N01B | K1 | Np016 | 109.24(19) | |
| N3 | C7 | C5 | 176.5(4) | N01B | K1 | S87 | 83.8(2) | |
| N4 | C8 | C6 | 177.1(3) | N01B | K1 | S77 | 145.6(2) | |
| C010 | N00K | K5 | 151.1(4) | N01B | K1 | C56 | 76.04(19) | |
| C010 | N00K | K2 | 102.4(3) | C0 | K1 | Np016 | 97.77(19) | |
| K5 | N00K | K2 | 105.34(14) | C0 | K1 | S87 | 73.48(19) | |
| C10 | C9 | S5 | 124.2(3) | C0 | K1 | S36 | 99.3(2) | |
| C10 | C9 | C11 | 119.4(3) | C0 | K1 | S77 | 134.75(19) | |
| C11 | C9 | S5 | 116.5(3) | C0 | K1 | C56 | 70.7(2) | |
| C12 | N6 | K1 | 153.3(4) | C0 | K1 | N01B | 11.7(2) | |
| C4 | N2 | K1 | 160.5(4) | N01C | K1 | Np016 | 113.1(2) | |
| C3 | N1 | K2 | 169.3(4) | N01C | K1 | S87 | 90.7(2) | |
| C13 | C14 | S8 | 123.7(3) | N01C | K1 | S36 | 104.0(2) | |
| C13 | C14 | C16 | 119.1(3) | N01C | K1 | S77 | 152.2(2) | |
| C16 | C14 | S8 | 117.1(2) | N01C | K1 | C56 | 74.0(2) | |
| C7 | N3 | K3 | 162.5(3) | N01C | K1 | N6 | 95.5(2) | |
| C018 | N00R | K3 | 148.2(4) | N01C | K1 | N2 | 93.6(2) | |
| C018 | N00R | K2 | 114.3(3) | N01C | K1 | N01B | 7.2(3) | |
| K2 | N00R | K3 | 95.16(15) | N01C | K1 | C0 | 17.5(3) | |
| C9 | C10 | S6 | 124.0(3) | S816 | K4 | Np0117 | 40.34(2) | |
| C9 | C10 | C12 | 118.4(3) | S816 | K4 | S112 | 80.56(4) | |
| C12 | C10 | S6 | 117.6(3) | S816 | K4 | C112 | 92.55(7) | |
| C14 | C13 | S7 | 124.8(2) | S816 | K4 | C01F12 | 164.01(15) | |
| C14 | C13 | C15 | 117.9(3) | S112 | K4 | Np0117 | 40.34(2) | |
| C15 | C13 | S7 | 117.3(3) | S112 | K4 | C112 | 30.99(6) | |
| C15 | N7 | K2 | 141.4(4) | S112 | K4 | C01F12 | 114.79(15) | |
| S1 | C1 | K44 | 68.44(11) | C112 | K4 | Np0117 | 56.50(6) | |
| C3 | C1 | S1 | 115.6(3) | C112 | K4 | C01F12 | 103.03(16) | |
| C3 | C1 | K44 | 93.9(2) | N5 | K4 | Np0117 | 100.11(10) | |
| C2 | C1 | S1 | 125.2(3) | N5 | K4 | S816 | 99.13(12) | |
| C2 | C1 | C3 | 119.1(3) | N5 | K4 | S112 | 92.73(10) | |
| C2 | C1 | K44 | 105.5(2) | N5 | K4 | C112 | 119.03(12) | |
| N1 | C3 | C1 | 178.9(4) | N5 | K4 | C01F12 | 76.58(19) | |
| N6 | C12 | C10 | 178.9(5) | N5 | K4 | N9 | 154.8(2) | |
| N2 | C4 | C2 | 179.2(5) | C01F12 | K4 | Np0117 | 155.11(15) | |
| C11 | N5 | K4 | 163.9(4) | N2112 | K4 | Np0117 | 143.3(3) | |
| N00K | C010 | C01C | 177.0(7) | N2112 | K4 | S816 | 176.2(3) | |
| N00K | C010 | K2 | 57.9(3) | N2112 | K4 | S112 | 103.1(3) | |
| C01C | C010 | K2 | 119.5(5) | N2112 | K4 | C112 | 90.2(3) | |
| C1 | C2 | S2 | 125.8(3) | N2112 | K4 | N5 | 81.8(3) | |
| C1 | C2 | C4 | 118.6(3) | N2112 | K4 | C01F12 | 12.9(3) | |
| C4 | C2 | S2 | 115.6(3) | N2112 | K4 | N9 | 86.2(3) | |
| N7 | C15 | C13 | 179.5(5) | N9 | K4 | Np0117 | 102.8(2) | |
| N5 | C11 | C9 | 178.4(5) | N9 | K4 | S816 | 91.52(19) | |
| C16 | N8 | K3 | 157.2(4) | N9 | K4 | S112 | 111.7(2) | |
| N8 | C16 | C14 | 179.4(5) | N9 | K4 | C112 | 83.0(2) | |
| C01A | C017 | N01C | 154.4(8) | N9 | K4 | C01F12 | 86.9(3) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Np01 | S4 | C6 | C5 | -4.5(3) | N01B | C0 | N01C | C017 | -2(7) | |
| Np01 | S4 | C6 | C8 | 175.2(2) | N01B | C0 | N01C | K1 | 157.4(18) | |
| Np011 | S8 | C14 | C13 | -28.2(3) | K57 | S4 | C6 | C5 | 111.1(3) | |
| Np011 | S8 | C14 | C16 | 156.0(2) | K57 | S4 | C6 | C8 | -69.2(2) | |
| Np012 | S5 | C9 | C10 | 24.0(3) | K58 | S5 | C9 | C10 | -177.5(2) | |
| Np012 | S5 | C9 | C11 | -156.3(3) | K58 | S5 | C9 | C11 | 2.1(3) | |
| Np01 | S3 | C5 | C6 | 5.7(3) | K56 | S7 | C13 | C14 | 178.0(2) | |
| Np01 | S3 | C5 | C7 | -175.8(2) | K56 | S7 | C13 | C15 | -4.0(4) | |
| Np01 | S3 | C5 | K13 | -83.51(5) | K5 | N00K | C010 | K2 | 163.6(10) | |
| Np014 | S1 | C1 | C3 | -176.5(2) | C01B | C017 | C0 | N01B | 171(4) | |
| Np014 | S1 | C1 | C2 | 1.5(3) | C01B | C017 | C0 | N01C | 169(6) | |
| Np014 | S1 | C1 | K45 | -92.69(5) | C01B | C017 | C0 | K1 | -41(7) | |
| Np011 | S7 | C13 | C14 | 25.9(3) | C01B | C017 | N01C | N01B | 167(5) | |
| Np011 | S7 | C13 | C15 | -156.1(2) | C01B | C017 | N01C | C0 | -15(8) | |
| Np014 | S2 | C2 | C1 | -0.7(3) | C01B | C017 | N01C | K1 | -37(5) | |
| Np014 | S2 | C2 | C4 | 178.5(2) | C01B | N01B | C0 | C017 | -2.8(11) | |
| Np012 | S6 | C10 | C9 | -22.3(3) | C01B | N01B | C0 | N01C | 176.8(15) | |
| Np012 | S6 | C10 | C12 | 158.3(2) | C01B | N01B | C0 | K1 | -169.9(19) | |
| K36 | S5 | C9 | C10 | -58.4(3) | C01B | N01B | N01C | C017 | -2.2(8) | |
| K36 | S5 | C9 | C11 | 121.3(3) | C01B | N01B | N01C | C0 | -2.5(12) | |
| K33 | S2 | C2 | C1 | 87.1(3) | C01B | N01B | N01C | K1 | -48(3) | |
| K33 | S2 | C2 | C4 | -93.7(3) | C0 | C017 | C01A | C01B | -156(9) | |
| K36 | S6 | C10 | C9 | 57.9(3) | C0 | C017 | N01B | C01B | 129(19) | |
| K36 | S6 | C10 | C12 | -121.5(3) | C0 | C017 | N01B | N01C | 1(2) | |
| K3 | N00R | C018 | K2 | 156.7(8) | C0 | C017 | N01B | K1 | -14(2) | |
| S8 | C14 | C13 | S7 | 1.8(4) | C0 | C017 | C01B | C01A | 30(11) | |
| S8 | C14 | C13 | C15 | -176.3(3) | C0 | C017 | C01B | N01B | -121(21) | |
| S5 | C9 | C10 | S6 | -1.2(4) | C0 | C017 | N01C | N01B | -178(8) | |
| S5 | C9 | C10 | C12 | 178.2(2) | C0 | C017 | N01C | K1 | -22(8) | |
| S3 | C5 | C6 | S4 | -0.9(4) | C0 | N01B | N01C | C017 | 0.3(13) | |
| S3 | C5 | C6 | C8 | 179.5(2) | C0 | N01B | N01C | K1 | -45(3) | |
| S1 | C1 | C2 | S2 | -0.6(5) | N01C | C017 | C01A | C01B | -155(8) | |
| S1 | C1 | C2 | C4 | -179.8(3) | N01C | C017 | N01B | C01B | 128(18) | |
| C7 | C5 | C6 | S4 | -179.4(3) | N01C | C017 | N01B | C0 | -1(2) | |
| C7 | C5 | C6 | C8 | 1.0(4) | N01C | C017 | N01B | K1 | -14.8(12) | |
| C3 | C1 | C2 | S2 | 177.3(3) | N01C | C017 | C01B | C01A | 35(11) | |
| C3 | C1 | C2 | C4 | -1.9(5) | N01C | C017 | C01B | N01B | -116(21) | |
| C11 | C9 | C10 | S6 | 179.1(3) | N01C | C017 | C01B | C0 | 5(2) | |
| C11 | C9 | C10 | C12 | -1.4(5) | N01C | C017 | C0 | N01B | 2(6) | |
| C16 | C14 | C13 | S7 | 177.5(3) | N01C | C017 | C0 | C01B | -169(6) | |
| C16 | C14 | C13 | C15 | -0.5(5) | N01C | C017 | C0 | K1 | 150(10) | |
| C017 | C01A | C01B | N01B | 6(3) | N01C | N01B | C0 | C017 | -179.6(17) | |
| C017 | C01A | C01B | C0 | 13(5) | N01C | N01B | C0 | C01B | -176.8(15) | |
| C017 | N01B | C0 | C01B | 2.8(11) | N01C | N01B | C0 | K1 | 13.3(10) | |
| C017 | N01B | C0 | N01C | 179.6(17) | K23 | S1 | C1 | C3 | 77.2(3) | |
| C017 | N01B | C0 | K1 | -167(2) | K23 | S1 | C1 | C2 | -104.8(3) | |
| C017 | N01B | N01C | C0 | -0.3(13) | K23 | S1 | C1 | K45 | 160.95(4) | |
| C017 | N01B | N01C | K1 | -46(3) | K26 | S6 | C10 | C9 | 127.9(2) | |
| C017 | C01B | C0 | N01B | -11(4) | K26 | S6 | C10 | C12 | -51.6(3) | |
| C017 | C01B | C0 | K1 | 152(5) | K16 | S8 | C14 | C13 | 54.9(3) | |
| C017 | C0 | N01C | N01B | 2(7) | K16 | S8 | C14 | C16 | -120.9(3) | |
| C017 | C0 | N01C | K1 | 159(7) | K13 | S3 | C5 | C6 | 89.2(3) | |
| C01A | C017 | C01B | N01B | -151(15) | K13 | S3 | C5 | C7 | -92.3(3) | |
| C01A | C017 | C01B | C0 | -30(11) | K16 | S7 | C13 | C14 | -54.7(3) | |
| C01A | C017 | C0 | N01B | 178(2) | K16 | S7 | C13 | C15 | 123.3(3) | |
| C01A | C017 | C0 | C01B | 7(3) | K13 | C5 | C6 | S4 | 68.4(2) | |
| C01A | C017 | C0 | N01C | 176(6) | K13 | C5 | C6 | C8 | -111.2(3) | |
| C01A | C017 | C0 | K1 | -33(5) | K1 | N01B | C0 | C017 | 167(2) | |
| C01A | C017 | N01C | N01B | 177(3) | K1 | N01B | C0 | C01B | 169.9(19) | |
| C01A | C017 | N01C | C0 | -5(7) | K1 | N01B | C0 | N01C | -13.3(10) | |
| C01A | C017 | N01C | K1 | -27(2) | K1 | N01B | N01C | C017 | 46(3) | |
| C01A | C01B | C0 | C017 | -162(7) | K1 | N01B | N01C | C0 | 45(3) | |
| C01A | C01B | C0 | N01B | -173(4) | K1 | C0 | N01C | C017 | -159(7) | |
| C01A | C01B | C0 | K1 | -10(5) | K1 | C0 | N01C | N01B | -157.4(18) | |
| N01B | C017 | C0 | C01B | -171(4) | K49 | S8 | C14 | C13 | -130.8(3) | |
| N01B | C017 | C0 | N01C | -2(6) | K49 | S8 | C14 | C16 | 53.3(3) | |
| N01B | C017 | C0 | K1 | 149(5) | K45 | S1 | C1 | C3 | -83.8(3) | |
| N01B | C017 | N01C | C0 | 178(8) | K45 | S1 | C1 | C2 | 94.2(3) | |
| N01B | C017 | N01C | K1 | 156(2) | K45 | C1 | C2 | S2 | 73.7(3) | |
| N01B | C01B | C0 | C017 | 11(4) | K45 | C1 | C2 | C4 | -105.5(3) | |
| N01B | C01B | C0 | K1 | 163(3) |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| C017 | 0.522(17) | C01A | 0.522(17) | N01B | 0.522(17) | ||
| C01B | 0.478(17) | C0 | 0.478(17) | N01C | 0.478(17) |
Experimental
Single crystals of C28K5N14NpS8 [NpMNT_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.00 K during data collection. Using Olex2 [1], the structure was solved with the Unknown [2] structure solution program using Unknown and refined with the Unknown [3] refinement package using Unknown minimisation.
Crystal structure determination of [NpMNT_0m]
Crystal Data for C28K5N14NpS8 (M =1221.40 g/mol): monoclinic, space group P21/n (no. 14), a = 14.0465(4) Å, b = 18.5992(5) Å, c = 18.0751(5) Å, β = 91.7110(10)°, V = 4720.1(2) Å3, Z = 4, T = 100.00 K, μ(MoKα) = 3.034 mm-1, Dcalc = 1.719 g/cm3, 108923 reflections measured (3.634° ≤ 2Θ ≤ 72.678°), 22697 unique (Rint = 0.0366, Rsigma = 0.0304) which were used in all calculations. The final R1 was 0.0425 (I > 2σ(I)) and wR2 was 0.1144 (all data).
Refinement model description
Number of restraints - 63, number of constraints - unknown.
Details:
1. Restrained distances
N01B-C017 = N01C-C0
1.14 with sigma of 0.02
C01A-C017 = C01B-C0
1.45 with sigma of 0.02
N9-C19
1.1 with sigma of 0.02
C19-C18
1.4 with sigma of 0.02
C017-C01A ≈ C0-C01B
with sigma of 0.02
C017-N01B ≈ C0-N01C
with sigma of 0.02
C01A-N01B ≈ C01B-N01C
with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(N9) ≈ Ueq, Uanis(C19) ≈ Ueq, Uanis(C18) ≈ Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(N01C) ≈ Ueq, Uanis(C0) ≈ Ueq, Uanis(N01B) ≈ Ueq, Uanis(C017)
≈ Ueq, Uanis(C01B) ≈ Ueq, Uanis(C01A) ≈ Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
3. Others
Sof(C01B)=Sof(C0)=Sof(N01C)=1-FVAR(1)
Sof(C017)=Sof(C01A)=Sof(N01B)=FVAR(1)
This report has been created with Olex2, compiled on 2020.11.12 svn.r5f609507 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.