| Identification code | lamnt_0m |
| Empirical formula | C27.75LaN14Na5S8 |
| Formula weight | 1039.76 |
| Temperature/K | 100.00 |
| Crystal system | monoclinic |
| Space group | C2/c |
| a/Å | 36.5860(9) |
| b/Å | 13.7473(3) |
| c/Å | 19.4992(5) |
| α/° | 90 |
| β/° | 109.1520(10) |
| γ/° | 90 |
| Volume/Å3 | 9264.5(4) |
| Z | 8 |
| ρcalcg/cm3 | 1.491 |
| μ/mm‑1 | 1.367 |
| F(000) | 4036.0 |
| Crystal size/mm3 | 0.2 × 0.2 × 0.1 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 3.654 to 70.948 |
| Index ranges | -59 ≤ h ≤ 59, -22 ≤ k ≤ 22, -31 ≤ l ≤ 31 |
| Reflections collected | 179669 |
| Independent reflections | 21096 [Rint = 0.0376, Rsigma = 0.0210] |
| Data/restraints/parameters | 21096/0/619 |
| Goodness-of-fit on F2 | 1.055 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0304, wR2 = 0.0744 |
| Final R indexes [all data] | R1 = 0.0379, wR2 = 0.0777 |
| Largest diff. peak/hole / e Å-3 | 1.46/-1.79 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| La01 | 3764.5(2) | 2387.7(2) | 4236.5(2) | 13.39(2) |
| S8 | 3078.5(2) | -1104.4(3) | 8718.5(2) | 16.86(6) |
| S4 | 3508.0(2) | 2190.5(3) | 5509.1(2) | 18.37(6) |
| S2 | 4220.3(2) | 11078.7(3) | 3611.9(2) | 17.09(6) |
| S1 | 4129.2(2) | 10821.4(3) | 5287.1(2) | 20.68(7) |
| S3 | 3181.6(2) | 3939.2(3) | 4218.9(2) | 21.87(7) |
| S5 | 4104.4(2) | 3916.8(3) | 3550.5(2) | 20.26(7) |
| S7 | 3410.2(2) | -2509.2(3) | 7639.4(2) | 18.99(7) |
| S6 | 4391.1(2) | 3500.4(4) | 5340.8(3) | 42.83(15) |
| Na5 | 3288.3(2) | 87.4(5) | 5111.6(4) | 22.86(13) |
| Na2 | 5010.7(2) | 7350.6(5) | 3435.4(4) | 23.32(13) |
| Na3 | 2363.2(2) | 2240.2(5) | 7030.4(4) | 23.10(13) |
| Na1A | 5212.3(8) | 7408(2) | 6274.5(11) | 22.0(4) |
| N2 | 4798.8(4) | 8836.7(11) | 3801.6(8) | 24.0(3) |
| N1 | 4709.3(5) | 8562.4(12) | 5669.1(9) | 27.7(3) |
| N5 | 4541.2(6) | 6346.0(13) | 3733.2(10) | 34.9(4) |
| N00H | 3472.1(7) | -1380.4(15) | 4607.5(13) | 45.0(5) |
| N3 | 2367.5(5) | 4565.8(14) | 4903.3(10) | 33.3(4) |
| N4 | 2768.0(5) | 2655.1(13) | 6345.4(10) | 30.1(3) |
| C6 | 3104.2(4) | 2918.3(12) | 5386.4(8) | 18.4(2) |
| C4 | 4636.7(4) | 9433.5(11) | 4004.5(8) | 18.7(2) |
| N6 | 4806.7(5) | 5987.9(13) | 5797.0(10) | 30.2(3) |
| C8 | 2911.3(5) | 2776.6(13) | 5910.1(9) | 21.9(3) |
| N7 | 3303.1(6) | -667.4(14) | 6245.6(10) | 37.2(4) |
| C5 | 2971.4(5) | 3617.5(12) | 4865.8(9) | 19.8(3) |
| N00Q | 5491.5(6) | 7889.5(17) | 2868.0(10) | 39.4(4) |
| C3 | 4562.8(5) | 9226.5(12) | 5330.1(9) | 21.2(3) |
| C14 | 3113.9(4) | -745.6(11) | 7888.8(8) | 17.8(2) |
| C2 | 4424.6(4) | 10165.0(10) | 4234.4(8) | 16.2(2) |
| Na4A | 3734.9(6) | 4339.5(15) | 5712.1(12) | 43.4(5) |
| C12 | 4653.3(5) | 5361.3(13) | 5421.7(9) | 22.8(3) |
| C1 | 4381.3(4) | 10054.7(11) | 4905.3(8) | 17.1(2) |
| C9 | 4345.0(5) | 4744.6(11) | 4215.7(9) | 19.0(3) |
| C11 | 4450.3(5) | 5642.9(13) | 3957.5(10) | 25.4(3) |
| Na4B | 4065.7(6) | 3721.0(16) | 6427.4(12) | 46.4(5) |
| C7 | 2634.8(5) | 4146.4(13) | 4875.0(10) | 25.2(3) |
| C10 | 4458.6(4) | 4588.4(11) | 4948.1(9) | 19.3(3) |
| C15 | 3270.8(5) | -937.6(13) | 6782.4(10) | 25.0(3) |
| C16 | 2954.0(6) | 187.8(14) | 7638.3(10) | 29.9(4) |
| N8 | 2806.2(8) | 925.7(16) | 7460.6(12) | 53.2(6) |
| C13 | 3251.4(4) | -1316.4(11) | 7452.7(8) | 17.2(2) |
| N016 | 2668.5(7) | 3009.4(19) | 8221.7(14) | 53.0(6) |
| C017 | 3617(3) | -1928(5) | 4375(5) | 51.2(19) |
| C018 | 5719(5) | 8435(12) | 2864(9) | 51(4) |
| C019 | 2750.6(8) | 3185(2) | 8827.5(16) | 47.6(6) |
| C01A | 5000 | 5298(3) | 2500 | 66.3(13) |
| C01B | 4033.5(19) | 7688(4) | 6441(4) | 45.9(14) |
| C01C | 2866.9(13) | 3423(3) | 9612(2) | 79.1(12) |
| C01F | 3915.4(15) | 6804(4) | 6023(4) | 44.5(12) |
| C01G | 5000 | 8607(4) | 7500 | 51(2) |
| N01H | 3825.3(16) | 6074(4) | 5690(4) | 64.2(15) |
| C22 | 3086.8(15) | 4840(3) | 7380(3) | 92.8(16) |
| N18 | 3688.9(15) | 3754(4) | 7241(3) | 51.8(11) |
| Na1B | 5212.2(8) | 7353.7(19) | 5988.5(19) | 44.2(7) |
| C20 | 3445(3) | 4206(5) | 7315(5) | 55.1(18) |
| N20 | 3898(2) | 5363(5) | 6112(4) | 76.7(18) |
| C21 | 3334(3) | 4658(8) | 7019(6) | 94(4) |
| C26 | 6004(2) | 9154(7) | 2908(4) | 69(3) |
| N19 | 3545(3) | 4474(8) | 6712(6) | 143(5) |
| C23 | 3928.4(18) | 6213(6) | 6181(4) | 53.3(14) |
| C27 | 6111(2) | 8749(7) | 2695(4) | 58(2) |
| C24 | 3976(2) | 7301(6) | 6294(4) | 51.0(14) |
| N21 | 4916(2) | 7816(4) | 7574(4) | 61.2(18) |
| C28 | 5755(5) | 8262(13) | 2815(9) | 44(3) |
| C19 | 5000 | 9643(4) | 7500 | 184(6) |
| N9 | 5193(2) | 5858(4) | 2770(3) | 81(2) |
| C18 | 5347(2) | 4614(6) | 2677(3) | 71(2) |
| C25 | 3675(3) | -2110(20) | 3533(8) | 224(13) |
| C17 | 3780(4) | -2649(7) | 4013(8) | 119(5) |
| C0 | 3554(3) | -1663(8) | 4114(5) | 64(3) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| La01 | 14.89(3) | 11.92(3) | 15.09(3) | -0.77(2) | 7.27(2) | -0.29(2) |
| S8 | 19.14(15) | 15.81(14) | 16.39(14) | -0.36(11) | 6.86(12) | 1.29(11) |
| S4 | 19.53(15) | 20.18(16) | 17.88(15) | 1.69(12) | 9.53(12) | 3.68(12) |
| S2 | 20.62(15) | 14.68(14) | 17.01(14) | -0.49(11) | 7.57(12) | 2.85(11) |
| S1 | 23.87(17) | 21.78(17) | 19.36(16) | 3.81(13) | 11.12(13) | 7.42(13) |
| S3 | 27.68(18) | 18.21(16) | 25.10(18) | 3.96(13) | 15.98(15) | 6.14(13) |
| S5 | 25.64(17) | 16.59(15) | 20.19(16) | -0.08(12) | 9.76(13) | -4.09(13) |
| S7 | 27.48(18) | 14.83(15) | 16.72(15) | 0.14(11) | 10.04(13) | 0.60(12) |
| S6 | 40.3(3) | 44.1(3) | 28.1(2) | 17.8(2) | -10.47(19) | -28.7(2) |
| Na5 | 29.1(3) | 20.1(3) | 24.0(3) | 5.4(2) | 15.0(3) | 4.2(3) |
| Na2 | 30.2(3) | 18.4(3) | 26.5(3) | 4.0(2) | 16.3(3) | 5.3(3) |
| Na3 | 25.3(3) | 22.1(3) | 25.4(3) | 6.6(3) | 13.0(3) | 6.9(3) |
| Na1A | 22.8(8) | 16.6(7) | 24.9(8) | -3.6(7) | 5.5(7) | -0.6(5) |
| N2 | 27.4(7) | 20.4(6) | 24.7(6) | -2.4(5) | 9.2(5) | 4.2(5) |
| N1 | 28.5(7) | 23.9(7) | 32.8(8) | 7.6(6) | 12.9(6) | 6.5(5) |
| N5 | 48.0(10) | 22.0(7) | 34.0(8) | 4.2(6) | 12.6(7) | -8.9(7) |
| N00H | 47.4(11) | 30.6(9) | 58.5(13) | -7.0(9) | 19.3(10) | 4.1(8) |
| N3 | 36.0(8) | 34.9(9) | 36.7(9) | 10.3(7) | 22.4(7) | 15.3(7) |
| N4 | 31.2(8) | 34.2(8) | 32.0(8) | 6.6(6) | 19.9(6) | 7.7(6) |
| C6 | 19.6(6) | 19.6(6) | 18.9(6) | -1.1(5) | 10.2(5) | 1.8(5) |
| C4 | 20.2(6) | 16.4(6) | 19.2(6) | -1.0(5) | 6.1(5) | 0.4(5) |
| N6 | 27.0(7) | 30.2(8) | 33.5(8) | -6.4(6) | 10.2(6) | -5.7(6) |
| C8 | 21.3(7) | 23.7(7) | 23.0(7) | 2.2(5) | 10.4(5) | 4.2(5) |
| N7 | 49.8(11) | 37.0(9) | 31.7(8) | 15.1(7) | 22.9(8) | 12.4(8) |
| C5 | 21.4(6) | 19.1(6) | 22.1(7) | -0.5(5) | 11.3(5) | 3.3(5) |
| N00Q | 39.0(10) | 55.2(12) | 28.1(8) | 5.3(8) | 16.9(7) | -0.7(9) |
| C3 | 21.5(7) | 20.3(7) | 23.5(7) | 2.4(5) | 9.7(5) | 2.2(5) |
| C14 | 18.4(6) | 16.9(6) | 17.7(6) | 3.5(5) | 5.2(5) | 2.2(5) |
| C2 | 16.9(6) | 13.4(5) | 19.0(6) | -1.3(4) | 6.8(5) | 0.5(4) |
| Na4A | 35.0(9) | 44.5(11) | 57.0(12) | -22.3(9) | 23.5(9) | -12.3(8) |
| C12 | 19.7(6) | 25.1(7) | 25.2(7) | -2.0(6) | 9.6(6) | -2.1(5) |
| C1 | 17.2(6) | 15.1(6) | 19.3(6) | 0.8(5) | 6.6(5) | 2.0(4) |
| C9 | 21.9(6) | 13.3(6) | 23.7(7) | 0.2(5) | 10.2(5) | -1.5(5) |
| C11 | 30.5(8) | 18.7(7) | 25.9(7) | 1.2(6) | 8.1(6) | -4.1(6) |
| Na4B | 50.0(11) | 45.8(11) | 49.1(11) | -7.1(9) | 24.0(9) | -11.3(9) |
| C7 | 28.3(8) | 25.3(8) | 26.3(8) | 3.5(6) | 15.0(6) | 6.0(6) |
| C10 | 17.8(6) | 19.2(6) | 22.0(6) | -0.4(5) | 7.8(5) | -3.3(5) |
| C15 | 29.8(8) | 24.5(7) | 22.8(7) | 6.7(6) | 11.6(6) | 5.9(6) |
| C16 | 40.5(10) | 26.0(8) | 26.0(8) | 7.6(6) | 14.5(7) | 12.7(7) |
| N8 | 84.1(17) | 39.5(11) | 43.4(11) | 19.8(9) | 30.9(11) | 36.1(11) |
| C13 | 18.3(6) | 18.5(6) | 15.0(6) | 3.3(5) | 5.5(5) | -0.4(5) |
| N016 | 41.4(11) | 53.4(13) | 51.7(13) | -10.2(11) | -1.7(9) | 14.6(10) |
| C017 | 62(5) | 36(3) | 69(5) | -10(3) | 41(4) | 6(3) |
| C018 | 64(7) | 58(7) | 22(3) | 14(4) | 1(4) | -34(6) |
| C019 | 43.4(13) | 44.1(13) | 49.0(14) | -4.5(11) | 6.4(11) | 12.3(10) |
| C01A | 92(4) | 25.8(16) | 64(3) | 0 | 2(2) | 0 |
| C01B | 50(3) | 26(2) | 71(4) | -13(2) | 33(3) | -5(2) |
| C01C | 108(3) | 64(2) | 53.1(18) | -18.4(16) | 8.9(19) | 23(2) |
| C01F | 35(2) | 31(2) | 72(4) | 14(3) | 23(2) | 10.8(19) |
| C01G | 133(7) | 15(2) | 17(2) | 0 | 41(3) | 0 |
| N01H | 50(3) | 49(3) | 85(4) | -14(3) | 12(3) | 9(2) |
| C22 | 124(4) | 60(2) | 131(4) | -43(2) | 90(3) | -34(2) |
| N18 | 52(3) | 57(3) | 48(3) | -17(2) | 20(2) | -9(2) |
| Na1B | 19.8(8) | 14.3(8) | 90(2) | 4.4(14) | 7.0(15) | 0.5(6) |
| C20 | 73(4) | 38(3) | 64(4) | -20(3) | 37(4) | -20(3) |
| N20 | 94(5) | 53(3) | 99(5) | -4(3) | 53(4) | 3(3) |
| C21 | 120(9) | 92(7) | 109(8) | -74(6) | 92(7) | -68(7) |
| C26 | 50(4) | 105(7) | 38(3) | 35(4) | -5(2) | -39(4) |
| N19 | 159(8) | 161(9) | 171(9) | -141(8) | 138(8) | -113(7) |
| C23 | 43(3) | 65(4) | 56(4) | -3(3) | 22(3) | 5(3) |
| C27 | 40(3) | 86(6) | 42(3) | 21(3) | 6(2) | -16(3) |
| C24 | 53(4) | 43(4) | 67(4) | -7(3) | 33(3) | -3(3) |
| N21 | 76(6) | 62(3) | 38(3) | 9(3) | 8(3) | -11(3) |
| C28 | 44(4) | 55(6) | 23(3) | 5(3) | -2(3) | 5(4) |
| C19 | 440(18) | 30(2) | 175(8) | 0 | 227(11) | 0 |
| N9 | 143(6) | 48(3) | 97(5) | -43(3) | 99(4) | -54(3) |
| C18 | 79(4) | 106(6) | 39(3) | 31(3) | 34(3) | 49(4) |
| C25 | 49(5) | 510(40) | 105(9) | -140(15) | 18(6) | 47(11) |
| C17 | 169(12) | 66(5) | 172(12) | -42(6) | 127(11) | 15(6) |
| C0 | 32(3) | 93(8) | 63(5) | -14(4) | 9(3) | 9(4) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| La01 | S81 | 2.9613(4) | N6 | Na1B | 2.346(3) | |
| La01 | S4 | 2.9394(4) | N7 | C15 | 1.153(2) | |
| La01 | S22 | 2.9722(4) | C5 | Na4A | 2.913(2) | |
| La01 | S12 | 2.9697(4) | C5 | C7 | 1.435(2) | |
| La01 | S3 | 3.0085(4) | N00Q | Na4B4 | 2.820(3) | |
| La01 | S5 | 2.9741(4) | N00Q | C018 | 1.122(13) | |
| La01 | S71 | 2.9595(4) | N00Q | C28 | 1.124(17) | |
| La01 | S6 | 2.9988(5) | C3 | C1 | 1.436(2) | |
| La01 | Na33 | 4.0865(7) | C14 | C16 | 1.428(2) | |
| La01 | Na1A4 | 4.187(3) | C14 | C13 | 1.368(2) | |
| La01 | Na4A | 3.9617(19) | C2 | C1 | 1.377(2) | |
| La01 | Na1B4 | 3.926(3) | Na4A | Na4B | 1.739(3) | |
| S8 | Na55 | 2.9249(8) | Na4A | N01H | 2.410(6) | |
| S8 | Na36 | 2.8938(8) | Na4A | N20 | 1.623(7) | |
| S8 | C14 | 1.7364(15) | Na4A | N19 | 2.282(7) | |
| S4 | Na5 | 3.0326(8) | Na4A | C23 | 2.747(8) | |
| S4 | C6 | 1.7347(16) | C12 | C10 | 1.434(2) | |
| S4 | Na4A | 3.059(2) | C9 | C11 | 1.433(2) | |
| S4 | Na4B | 3.066(2) | C9 | C10 | 1.367(2) | |
| S2 | Na1A7 | 2.895(3) | Na4B | N18 | 2.420(6) | |
| S2 | C2 | 1.7364(15) | Na4B | N20 | 2.367(7) | |
| S2 | Na1B7 | 2.916(3) | Na4B | N19 | 2.389(9) | |
| S1 | Na58 | 3.1480(9) | Na4B | C284 | 3.067(16) | |
| S1 | C1 | 1.7225(15) | Na4B | N94 | 2.713(7) | |
| S3 | Na33 | 3.0577(9) | C15 | C13 | 1.430(2) | |
| S3 | C5 | 1.7363(16) | C16 | N8 | 1.148(3) | |
| S3 | Na4A | 3.002(2) | N016 | C019 | 1.145(4) | |
| S5 | Na1A4 | 3.021(3) | C017 | C25 | 1.742(15) | |
| S5 | C9 | 1.7331(16) | C017 | C17 | 1.454(10) | |
| S5 | Na1B4 | 2.939(3) | C017 | C0 | 0.606(10) | |
| S7 | Na36 | 3.1200(8) | C018 | C26 | 1.419(15) | |
| S7 | C13 | 1.7378(16) | C018 | C27 | 1.632(16) | |
| S6 | Na24 | 2.9027(9) | C019 | C01C | 1.483(4) | |
| S6 | Na4A | 2.960(2) | C01A | N99 | 1.060(5) | |
| S6 | Na4B | 2.767(2) | C01A | N9 | 1.060(5) | |
| S6 | C10 | 1.7344(16) | C01A | C18 | 1.526(7) | |
| Na5 | N00H | 2.434(2) | C01A | C189 | 1.526(7) | |
| Na5 | N33 | 2.4369(18) | C01B | C01F | 1.449(9) | |
| Na5 | N7 | 2.4272(18) | C01B | C24 | 0.608(7) | |
| Na2 | Na29 | 3.6230(15) | C01F | N01H | 1.181(9) | |
| Na2 | N2 | 2.3765(16) | C01F | C23 | 0.864(8) | |
| Na2 | N5 | 2.4187(19) | C01F | C24 | 0.848(9) | |
| Na2 | N00Q9 | 2.706(2) | C01G | N2110 | 1.151(7) | |
| Na2 | N00Q | 2.479(2) | C01G | N21 | 1.151(7) | |
| Na2 | Na4B4 | 3.615(2) | C01G | C19 | 1.424(8) | |
| Na2 | N9 | 2.628(5) | N01H | N20 | 1.248(9) | |
| Na2 | N99 | 3.024(7) | N01H | C23 | 0.926(8) | |
| Na3 | N4 | 2.3668(17) | C22 | C20 | 1.612(10) | |
| Na3 | N8 | 2.388(2) | C22 | C21 | 1.339(9) | |
| Na3 | N016 | 2.462(3) | N18 | C20 | 1.135(10) | |
| Na1A | N1 | 2.423(3) | N18 | C21 | 1.745(14) | |
| Na1A | N6 | 2.445(3) | N18 | N19 | 1.402(14) | |
| Na1A | Na1B | 0.563(3) | Na1B | N2110 | 3.057(7) | |
| Na1A | N2110 | 2.503(6) | C20 | C21 | 0.854(14) | |
| N2 | C4 | 1.156(2) | C20 | N19 | 1.391(12) | |
| N1 | C3 | 1.151(2) | N20 | C23 | 1.178(10) | |
| N1 | Na1B | 2.405(3) | C21 | N19 | 1.148(10) | |
| N5 | C11 | 1.154(2) | C26 | C27 | 0.862(12) | |
| N00H | C017 | 1.100(8) | C26 | C28 | 1.504(19) | |
| N00H | C0 | 1.166(10) | C23 | C24 | 1.514(10) | |
| N3 | C7 | 1.152(2) | C27 | C28 | 1.551(18) | |
| N4 | C8 | 1.147(2) | N21 | N2110 | 0.762(11) | |
| C6 | C8 | 1.432(2) | N9 | N99 | 1.457(15) | |
| C6 | C5 | 1.366(2) | C25 | C17 | 1.15(2) | |
| C6 | Na4A | 2.930(2) | C25 | C0 | 1.478(15) | |
| C4 | C2 | 1.429(2) | C17 | C0 | 1.631(13) | |
| N6 | C12 | 1.150(2) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| S81 | La01 | S22 | 91.500(11) | S6 | Na4A | La01 | 48.75(3) | |
| S81 | La01 | S12 | 86.677(11) | S6 | Na4A | S4 | 78.43(5) | |
| S81 | La01 | S3 | 84.265(12) | S6 | Na4A | S3 | 91.96(5) | |
| S81 | La01 | S5 | 134.446(11) | C6 | Na4A | La01 | 66.31(5) | |
| S81 | La01 | S6 | 155.727(13) | C6 | Na4A | S4 | 33.59(4) | |
| S81 | La01 | Na33 | 45.062(13) | C6 | Na4A | S3 | 55.60(5) | |
| S81 | La01 | Na1A4 | 133.05(3) | C6 | Na4A | S6 | 109.36(7) | |
| S81 | La01 | Na4A | 115.41(3) | C5 | Na4A | La01 | 66.89(5) | |
| S81 | La01 | Na1B4 | 138.46(4) | C5 | Na4A | S4 | 55.15(5) | |
| S4 | La01 | S81 | 76.313(11) | C5 | Na4A | S3 | 34.10(4) | |
| S4 | La01 | S22 | 131.877(11) | C5 | Na4A | S6 | 115.64(7) | |
| S4 | La01 | S12 | 63.026(11) | C5 | Na4A | C6 | 27.05(5) | |
| S4 | La01 | S3 | 69.729(11) | Na4B | Na4A | La01 | 94.22(10) | |
| S4 | La01 | S5 | 137.842(11) | Na4B | Na4A | S4 | 73.71(10) | |
| S4 | La01 | S71 | 137.952(11) | Na4B | Na4A | S3 | 139.34(12) | |
| S4 | La01 | S6 | 79.720(14) | Na4B | Na4A | S6 | 66.34(9) | |
| S4 | La01 | Na33 | 89.037(13) | Na4B | Na4A | C6 | 98.00(12) | |
| S4 | La01 | Na1A4 | 139.92(3) | Na4B | Na4A | C5 | 124.98(12) | |
| S4 | La01 | Na4A | 49.98(3) | Na4B | Na4A | N01H | 115.75(19) | |
| S4 | La01 | Na1B4 | 133.08(5) | Na4B | Na4A | N19 | 71.4(4) | |
| S22 | La01 | S3 | 156.264(11) | Na4B | Na4A | C23 | 98.96(18) | |
| S22 | La01 | S5 | 82.535(11) | N01H | Na4A | La01 | 128.38(19) | |
| S22 | La01 | S6 | 101.748(17) | N01H | Na4A | S4 | 170.54(18) | |
| S22 | La01 | Na33 | 114.765(13) | N01H | Na4A | S3 | 102.54(19) | |
| S22 | La01 | Na1A4 | 43.74(4) | N01H | Na4A | S6 | 104.73(16) | |
| S22 | La01 | Na4A | 149.36(3) | N01H | Na4A | C6 | 139.38(16) | |
| S22 | La01 | Na1B4 | 47.57(4) | N01H | Na4A | C5 | 116.03(17) | |
| S12 | La01 | S22 | 70.017(11) | N01H | Na4A | C23 | 19.3(2) | |
| S12 | La01 | S3 | 132.710(11) | N20 | Na4A | La01 | 147.3(3) | |
| S12 | La01 | S5 | 131.548(12) | N20 | Na4A | S4 | 160.1(3) | |
| S12 | La01 | S6 | 79.049(14) | N20 | Na4A | S3 | 130.5(3) | |
| S12 | La01 | Na33 | 130.070(13) | N20 | Na4A | S6 | 104.8(2) | |
| S12 | La01 | Na1A4 | 88.76(4) | N20 | Na4A | C6 | 145.2(3) | |
| S12 | La01 | Na4A | 95.93(4) | N20 | Na4A | C5 | 134.4(3) | |
| S12 | La01 | Na1B4 | 85.05(4) | N20 | Na4A | Na4B | 89.4(3) | |
| S3 | La01 | Na33 | 48.162(14) | N20 | Na4A | N01H | 28.4(3) | |
| S3 | La01 | Na1A4 | 129.46(4) | N20 | Na4A | N19 | 71.8(3) | |
| S3 | La01 | Na4A | 48.69(3) | N20 | Na4A | C23 | 9.6(3) | |
| S3 | La01 | Na1B4 | 129.27(4) | N19 | Na4A | La01 | 139.8(2) | |
| S5 | La01 | S3 | 83.868(11) | N19 | Na4A | S4 | 92.5(2) | |
| S5 | La01 | S6 | 68.191(12) | N19 | Na4A | S3 | 123.1(3) | |
| S5 | La01 | Na33 | 97.340(13) | N19 | Na4A | S6 | 137.7(4) | |
| S5 | La01 | Na1A4 | 46.16(4) | N19 | Na4A | C6 | 78.46(18) | |
| S5 | La01 | Na4A | 87.88(3) | N19 | Na4A | C5 | 90.4(2) | |
| S5 | La01 | Na1B4 | 48.01(4) | N19 | Na4A | N01H | 91.0(3) | |
| S71 | La01 | S81 | 69.205(11) | N19 | Na4A | C23 | 75.9(3) | |
| S71 | La01 | S22 | 73.377(11) | C23 | Na4A | La01 | 144.23(15) | |
| S71 | La01 | S12 | 135.184(11) | C23 | Na4A | S4 | 167.93(17) | |
| S71 | La01 | S3 | 83.323(11) | C23 | Na4A | S3 | 120.86(17) | |
| S71 | La01 | S5 | 65.809(11) | C23 | Na4A | S6 | 107.80(13) | |
| S71 | La01 | S6 | 133.991(12) | C23 | Na4A | C6 | 142.75(14) | |
| S71 | La01 | Na33 | 49.452(13) | C23 | Na4A | C5 | 127.05(16) | |
| S71 | La01 | Na1A4 | 82.12(3) | N6 | C12 | C10 | 179.3(2) | |
| S71 | La01 | Na4A | 128.25(4) | C3 | C1 | S1 | 116.59(12) | |
| S71 | La01 | Na1B4 | 88.96(5) | C2 | C1 | S1 | 126.03(12) | |
| S6 | La01 | S3 | 91.069(17) | C2 | C1 | C3 | 117.39(13) | |
| S6 | La01 | Na33 | 138.815(18) | C11 | C9 | S5 | 115.59(12) | |
| S6 | La01 | Na1A4 | 66.68(3) | C10 | C9 | S5 | 125.76(12) | |
| S6 | La01 | Na4A | 47.91(3) | C10 | C9 | C11 | 118.54(15) | |
| S6 | La01 | Na1B4 | 60.11(5) | N5 | C11 | C9 | 177.4(2) | |
| Na33 | La01 | Na1A4 | 130.68(3) | S4 | Na4B | Na24 | 100.98(6) | |
| Na4A | La01 | Na33 | 95.25(3) | S4 | Na4B | C284 | 70.6(3) | |
| Na4A | La01 | Na1A4 | 111.54(4) | S6 | Na4B | S4 | 81.30(6) | |
| Na1B4 | La01 | Na33 | 137.04(5) | S6 | Na4B | Na24 | 52.07(4) | |
| Na1B4 | La01 | Na1A4 | 7.05(5) | S6 | Na4B | N00Q4 | 87.95(8) | |
| Na1B4 | La01 | Na4A | 105.91(5) | S6 | Na4B | C284 | 101.2(3) | |
| Na55 | S8 | La015 | 91.899(18) | N00Q4 | Na4B | S4 | 84.93(7) | |
| Na36 | S8 | La015 | 88.519(18) | N00Q4 | Na4B | Na24 | 43.14(5) | |
| Na36 | S8 | Na55 | 141.03(2) | N00Q4 | Na4B | C284 | 21.5(3) | |
| C14 | S8 | La015 | 99.97(5) | Na4A | Na4B | S4 | 73.29(9) | |
| C14 | S8 | Na55 | 130.73(6) | Na4A | Na4B | S6 | 78.49(10) | |
| C14 | S8 | Na36 | 87.32(6) | Na4A | Na4B | Na24 | 130.26(11) | |
| La01 | S4 | Na5 | 90.196(17) | Na4A | Na4B | N00Q4 | 155.75(13) | |
| La01 | S4 | Na4A | 82.64(4) | Na4A | Na4B | N18 | 96.91(18) | |
| La01 | S4 | Na4B | 95.40(4) | Na4A | Na4B | N20 | 43.3(2) | |
| Na5 | S4 | Na4A | 172.60(4) | Na4A | Na4B | N19 | 64.9(3) | |
| Na5 | S4 | Na4B | 150.85(5) | Na4A | Na4B | C284 | 143.5(4) | |
| C6 | S4 | La01 | 108.89(5) | Na4A | Na4B | N94 | 131.25(17) | |
| C6 | S4 | Na5 | 111.86(6) | N18 | Na4B | S4 | 89.02(13) | |
| C6 | S4 | Na4A | 69.11(7) | N18 | Na4B | S6 | 170.12(15) | |
| C6 | S4 | Na4B | 93.34(7) | N18 | Na4B | Na24 | 132.76(16) | |
| Na4A | S4 | Na4B | 33.00(6) | N18 | Na4B | N00Q4 | 93.16(16) | |
| Na1A7 | S2 | La018 | 91.05(5) | N18 | Na4B | C284 | 77.2(4) | |
| Na1A7 | S2 | Na1B7 | 11.11(7) | N18 | Na4B | N94 | 107.15(17) | |
| C2 | S2 | La018 | 108.80(5) | N20 | Na4B | S4 | 115.9(2) | |
| C2 | S2 | Na1A7 | 109.44(7) | N20 | Na4B | S6 | 92.59(18) | |
| C2 | S2 | Na1B7 | 104.02(8) | N20 | Na4B | Na24 | 124.34(18) | |
| Na1B7 | S2 | La018 | 83.63(6) | N20 | Na4B | N00Q4 | 159.0(2) | |
| La018 | S1 | Na58 | 87.453(17) | N20 | Na4B | N18 | 89.9(2) | |
| C1 | S1 | La018 | 109.19(5) | N20 | Na4B | N19 | 59.2(3) | |
| C1 | S1 | Na58 | 113.57(6) | N20 | Na4B | C284 | 165.7(4) | |
| La01 | S3 | Na33 | 84.696(17) | N20 | Na4B | N94 | 94.1(2) | |
| C5 | S3 | La01 | 107.00(5) | N19 | Na4B | S4 | 90.24(17) | |
| C5 | S3 | Na33 | 96.63(6) | N19 | Na4B | S6 | 143.3(3) | |
| C5 | S3 | Na4A | 70.15(7) | N19 | Na4B | Na24 | 163.2(3) | |
| Na4A | S3 | La01 | 82.47(4) | N19 | Na4B | N00Q4 | 127.0(3) | |
| Na4A | S3 | Na33 | 157.79(5) | N19 | Na4B | N18 | 33.9(3) | |
| La01 | S5 | Na1A4 | 88.60(5) | N19 | Na4B | C284 | 109.5(5) | |
| C9 | S5 | La01 | 108.19(5) | N19 | Na4B | N94 | 119.8(2) | |
| C9 | S5 | Na1A4 | 96.49(7) | C284 | Na4B | Na24 | 63.6(3) | |
| C9 | S5 | Na1B4 | 89.36(8) | N94 | Na4B | S4 | 146.24(14) | |
| Na1B4 | S5 | La01 | 83.20(6) | N94 | Na4B | S6 | 82.23(11) | |
| Na1B4 | S5 | Na1A4 | 10.72(7) | N94 | Na4B | Na24 | 46.41(11) | |
| La015 | S7 | Na36 | 84.427(17) | N94 | Na4B | N00Q4 | 65.20(14) | |
| C13 | S7 | La015 | 99.68(5) | N94 | Na4B | C284 | 84.0(4) | |
| C13 | S7 | Na36 | 83.34(5) | N3 | C7 | C5 | 178.04(19) | |
| Na24 | S6 | La01 | 125.26(3) | C12 | C10 | S6 | 117.85(12) | |
| Na24 | S6 | Na4A | 114.16(5) | C9 | C10 | S6 | 123.92(12) | |
| Na4A | S6 | La01 | 83.34(4) | C9 | C10 | C12 | 118.22(15) | |
| Na4B | S6 | La01 | 100.72(5) | N7 | C15 | C13 | 176.2(2) | |
| Na4B | S6 | Na24 | 79.18(5) | N8 | C16 | C14 | 175.1(2) | |
| Na4B | S6 | Na4A | 35.16(7) | C16 | N8 | Na3 | 166.5(3) | |
| C10 | S6 | La01 | 108.00(6) | C14 | C13 | S7 | 125.22(11) | |
| C10 | S6 | Na24 | 122.17(6) | C14 | C13 | C15 | 119.85(14) | |
| C10 | S6 | Na4A | 90.93(7) | C15 | C13 | S7 | 114.93(12) | |
| C10 | S6 | Na4B | 113.76(8) | C019 | N016 | Na3 | 161.5(3) | |
| S81 | Na5 | S4 | 75.433(19) | N00H | C017 | C25 | 135.4(10) | |
| S81 | Na5 | S12 | 84.09(2) | N00H | C017 | C17 | 175.1(11) | |
| S4 | Na5 | S12 | 59.934(17) | C17 | C017 | C25 | 41.1(9) | |
| N00H | Na5 | S81 | 92.54(6) | C0 | C017 | N00H | 80.6(15) | |
| N00H | Na5 | S4 | 143.95(6) | C0 | C017 | C25 | 54.8(17) | |
| N00H | Na5 | S12 | 85.41(6) | C0 | C017 | C17 | 95.8(18) | |
| N00H | Na5 | N33 | 123.97(8) | N00Q | C018 | C26 | 175.6(18) | |
| N33 | Na5 | S81 | 86.44(5) | N00Q | C018 | C27 | 151.8(17) | |
| N33 | Na5 | S4 | 89.65(5) | C26 | C018 | C27 | 31.9(6) | |
| N33 | Na5 | S12 | 149.52(6) | N016 | C019 | C01C | 178.5(4) | |
| N7 | Na5 | S81 | 166.20(6) | N99 | C01A | N9 | 86.8(9) | |
| N7 | Na5 | S4 | 104.47(6) | N9 | C01A | C18 | 88.1(5) | |
| N7 | Na5 | S12 | 108.01(6) | N9 | C01A | C189 | 158.2(4) | |
| N7 | Na5 | N00H | 94.99(8) | N99 | C01A | C189 | 88.1(5) | |
| N7 | Na5 | N33 | 79.76(6) | N99 | C01A | C18 | 158.2(4) | |
| S64 | Na2 | Na29 | 126.10(3) | C18 | C01A | C189 | 104.0(7) | |
| S64 | Na2 | Na4B4 | 48.75(4) | C24 | C01B | C01F | 7.0(9) | |
| S64 | Na2 | N99 | 107.00(10) | N01H | C01F | C01B | 178.7(7) | |
| N2 | Na2 | S64 | 109.38(5) | C23 | C01F | C01B | 128.0(9) | |
| N2 | Na2 | Na29 | 113.64(4) | C23 | C01F | N01H | 51.0(6) | |
| N2 | Na2 | N5 | 95.24(7) | C24 | C01F | C01B | 5.0(6) | |
| N2 | Na2 | N00Q9 | 81.89(6) | C24 | C01F | N01H | 174.7(9) | |
| N2 | Na2 | N00Q | 103.08(7) | C24 | C01F | C23 | 124.2(11) | |
| N2 | Na2 | Na4B4 | 135.83(6) | N2111 | C01G | N21 | 38.6(6) | |
| N2 | Na2 | N99 | 142.72(12) | N21 | C01G | C19 | 160.7(3) | |
| N2 | Na2 | N9 | 168.57(16) | N2111 | C01G | C19 | 160.7(3) | |
| N5 | Na2 | S64 | 88.61(5) | C01F | N01H | Na4A | 147.8(6) | |
| N5 | Na2 | Na29 | 117.34(6) | C01F | N01H | N20 | 110.1(8) | |
| N5 | Na2 | N00Q9 | 93.72(7) | N20 | N01H | Na4A | 38.2(4) | |
| N5 | Na2 | N00Q | 160.35(8) | C23 | N01H | Na4A | 101.4(8) | |
| N5 | Na2 | Na4B4 | 118.02(6) | C23 | N01H | C01F | 46.5(6) | |
| N5 | Na2 | N9 | 89.28(11) | C23 | N01H | N20 | 63.6(8) | |
| N5 | Na2 | N99 | 77.65(11) | C21 | C22 | C20 | 32.0(6) | |
| N00Q9 | Na2 | S64 | 168.27(5) | C20 | N18 | Na4B | 137.3(6) | |
| N00Q | Na2 | S64 | 91.92(5) | C20 | N18 | C21 | 24.5(5) | |
| N00Q9 | Na2 | Na29 | 43.15(4) | C20 | N18 | N19 | 65.5(6) | |
| N00Q | Na2 | Na29 | 48.29(5) | C21 | N18 | Na4B | 112.8(4) | |
| N00Q | Na2 | N00Q9 | 82.04(8) | N19 | N18 | Na4B | 71.8(4) | |
| N00Q | Na2 | Na4B4 | 51.09(6) | N19 | N18 | C21 | 41.0(4) | |
| N00Q9 | Na2 | Na4B4 | 120.75(6) | S27 | Na1B | La014 | 48.80(4) | |
| N00Q9 | Na2 | N99 | 62.45(11) | S27 | Na1B | S54 | 84.13(7) | |
| N00Q | Na2 | N9 | 71.41(12) | S27 | Na1B | N2111 | 84.89(15) | |
| N00Q | Na2 | N99 | 83.43(12) | S54 | Na1B | La014 | 48.79(4) | |
| Na4B4 | Na2 | Na29 | 77.61(4) | S54 | Na1B | N2111 | 102.36(17) | |
| N9 | Na2 | S64 | 81.16(17) | Na1A | Na1B | La014 | 114.1(5) | |
| N99 | Na2 | Na29 | 45.47(9) | Na1A | Na1B | S27 | 82.4(5) | |
| N9 | Na2 | Na29 | 55.12(14) | Na1A | Na1B | S54 | 93.0(5) | |
| N9 | Na2 | N00Q9 | 87.36(17) | Na1A | Na1B | N1 | 85.2(5) | |
| N9 | Na2 | Na4B4 | 48.41(15) | Na1A | Na1B | N6 | 93.4(5) | |
| N99 | Na2 | Na4B4 | 76.50(12) | Na1A | Na1B | N2111 | 9.5(5) | |
| N9 | Na2 | N99 | 28.8(3) | N1 | Na1B | La014 | 125.81(11) | |
| S810 | Na3 | La013 | 46.419(13) | N1 | Na1B | S27 | 88.61(9) | |
| S810 | Na3 | S33 | 84.54(2) | N1 | Na1B | S54 | 172.69(12) | |
| S810 | Na3 | S710 | 67.868(18) | N1 | Na1B | N2111 | 76.08(16) | |
| S33 | Na3 | La013 | 47.141(13) | N6 | Na1B | La014 | 129.14(11) | |
| S33 | Na3 | S710 | 79.91(2) | N6 | Na1B | S27 | 172.72(14) | |
| S710 | Na3 | La013 | 46.121(12) | N6 | Na1B | S54 | 90.19(9) | |
| N4 | Na3 | La013 | 108.86(5) | N6 | Na1B | N1 | 96.98(11) | |
| N4 | Na3 | S810 | 82.82(5) | N6 | Na1B | N2111 | 91.92(16) | |
| N4 | Na3 | S33 | 92.48(5) | N2111 | Na1B | La014 | 121.48(17) | |
| N4 | Na3 | S710 | 150.19(5) | N18 | C20 | C22 | 177.3(8) | |
| N4 | Na3 | N8 | 84.39(7) | N18 | C20 | N19 | 66.6(7) | |
| N4 | Na3 | N016 | 104.76(9) | C21 | C20 | C22 | 56.1(9) | |
| N8 | Na3 | La013 | 137.84(8) | C21 | C20 | N18 | 122.1(12) | |
| N8 | Na3 | S810 | 167.04(6) | C21 | C20 | N19 | 55.5(10) | |
| N8 | Na3 | S33 | 93.93(7) | N19 | C20 | C22 | 111.6(8) | |
| N8 | Na3 | S710 | 124.61(7) | Na4A | N20 | Na4B | 47.3(2) | |
| N8 | Na3 | N016 | 87.02(9) | N01H | N20 | Na4A | 113.4(6) | |
| N016 | Na3 | La013 | 124.91(6) | N01H | N20 | Na4B | 154.1(6) | |
| N016 | Na3 | S810 | 98.27(6) | C23 | N20 | Na4A | 157.1(8) | |
| N016 | Na3 | S33 | 162.74(7) | C23 | N20 | Na4B | 155.5(7) | |
| N016 | Na3 | S710 | 85.37(6) | C23 | N20 | N01H | 44.8(5) | |
| S27 | Na1A | La014 | 45.21(4) | C22 | C21 | N18 | 125.3(9) | |
| S27 | Na1A | S54 | 83.02(7) | C20 | C21 | C22 | 91.9(10) | |
| S54 | Na1A | La014 | 45.24(4) | C20 | C21 | N18 | 33.4(9) | |
| N1 | Na1A | La014 | 115.82(9) | C20 | C21 | N19 | 86.7(15) | |
| N1 | Na1A | S27 | 88.73(9) | N19 | C21 | C22 | 178.1(12) | |
| N1 | Na1A | S54 | 156.63(9) | N19 | C21 | N18 | 53.3(9) | |
| N1 | Na1A | N6 | 93.92(11) | C018 | C26 | C28 | 11.4(14) | |
| N1 | Na1A | N2111 | 87.40(18) | C27 | C26 | C018 | 87.8(13) | |
| N6 | Na1A | La014 | 116.18(8) | C27 | C26 | C28 | 76.7(12) | |
| N6 | Na1A | S27 | 158.97(9) | Na4A | N19 | Na4B | 43.64(14) | |
| N6 | Na1A | S54 | 86.43(9) | N18 | N19 | Na4A | 115.1(6) | |
| N6 | Na1A | N2111 | 104.59(18) | N18 | N19 | Na4B | 74.3(6) | |
| Na1B | Na1A | La014 | 58.9(5) | C20 | N19 | Na4A | 159.9(8) | |
| Na1B | Na1A | S27 | 86.5(5) | C20 | N19 | Na4B | 122.2(10) | |
| Na1B | Na1A | S54 | 76.3(5) | C20 | N19 | N18 | 47.9(6) | |
| Na1B | Na1A | N1 | 81.4(5) | C21 | N19 | Na4A | 155.3(13) | |
| Na1B | Na1A | N6 | 73.3(5) | C21 | N19 | Na4B | 159.9(14) | |
| Na1B | Na1A | N2111 | 168.4(6) | C21 | N19 | N18 | 85.7(10) | |
| N2111 | Na1A | La014 | 130.05(19) | C21 | N19 | C20 | 37.8(8) | |
| N2111 | Na1A | S27 | 96.37(16) | C01F | C23 | Na4A | 141.6(8) | |
| N2111 | Na1A | S54 | 115.16(19) | C01F | C23 | N01H | 82.4(9) | |
| C4 | N2 | Na2 | 165.44(14) | C01F | C23 | N20 | 154.0(11) | |
| C3 | N1 | Na1A | 159.24(16) | C01F | C23 | C24 | 27.6(6) | |
| C3 | N1 | Na1B | 150.38(16) | N01H | C23 | Na4A | 59.3(6) | |
| Na1B | N1 | Na1A | 13.38(8) | N01H | C23 | N20 | 71.6(8) | |
| C11 | N5 | Na2 | 152.25(18) | N01H | C23 | C24 | 110.0(8) | |
| C017 | N00H | Na5 | 165.4(5) | N20 | C23 | Na4A | 13.3(5) | |
| C017 | N00H | C0 | 30.9(5) | N20 | C23 | C24 | 178.3(9) | |
| C0 | N00H | Na5 | 142.2(6) | C24 | C23 | Na4A | 168.4(5) | |
| C7 | N3 | Na53 | 160.95(18) | C26 | C27 | C018 | 60.3(10) | |
| C8 | N4 | Na3 | 167.29(17) | C26 | C27 | C28 | 70.6(10) | |
| S4 | C6 | Na4A | 77.30(7) | C28 | C27 | C018 | 10.5(13) | |
| C8 | C6 | S4 | 114.82(12) | C01B | C24 | C01F | 167.9(15) | |
| C8 | C6 | Na4A | 118.26(12) | C01B | C24 | C23 | 159.7(15) | |
| C5 | C6 | S4 | 125.97(12) | C01F | C24 | C23 | 28.2(6) | |
| C5 | C6 | C8 | 119.15(14) | Na1A11 | N21 | Na1B11 | 2.12(11) | |
| C5 | C6 | Na4A | 75.80(11) | C01G | N21 | Na1A11 | 117.4(4) | |
| N2 | C4 | C2 | 178.03(18) | C01G | N21 | Na1B11 | 116.0(4) | |
| C12 | N6 | Na1A | 161.64(16) | N2111 | N21 | Na1A11 | 138.8(13) | |
| C12 | N6 | Na1B | 148.41(18) | N2111 | N21 | C01G | 70.7(3) | |
| Na1B | N6 | Na1A | 13.28(9) | N2111 | N21 | Na1B11 | 137.2(12) | |
| N4 | C8 | C6 | 177.80(19) | N00Q | C28 | Na4B4 | 66.8(7) | |
| C15 | N7 | Na5 | 170.68(17) | N00Q | C28 | C26 | 149.8(17) | |
| S3 | C5 | Na4A | 75.75(7) | N00Q | C28 | C27 | 176.5(17) | |
| C6 | C5 | S3 | 125.79(12) | C26 | C28 | Na4B4 | 129.9(9) | |
| C6 | C5 | Na4A | 77.16(11) | C26 | C28 | C27 | 32.7(6) | |
| C6 | C5 | C7 | 116.39(14) | C27 | C28 | Na4B4 | 113.5(8) | |
| C7 | C5 | S3 | 117.80(12) | Na2 | N9 | Na29 | 79.41(17) | |
| C7 | C5 | Na4A | 119.18(12) | Na2 | N9 | Na4B4 | 85.18(15) | |
| Na2 | N00Q | Na29 | 88.56(7) | Na4B4 | N9 | Na29 | 104.36(15) | |
| Na2 | N00Q | Na4B4 | 85.77(8) | C01A | N9 | Na29 | 98.8(5) | |
| Na29 | N00Q | Na4B4 | 110.32(9) | C01A | N9 | Na2 | 125.3(4) | |
| C018 | N00Q | Na29 | 116.9(8) | C01A | N9 | Na4B4 | 144.9(5) | |
| C018 | N00Q | Na2 | 147.1(10) | C01A | N9 | N99 | 46.6(4) | |
| C018 | N00Q | Na4B4 | 102.6(9) | N99 | N9 | Na2 | 90.9(3) | |
| C018 | N00Q | C28 | 15.4(18) | N99 | N9 | Na29 | 60.3(2) | |
| C28 | N00Q | Na2 | 158.6(10) | N99 | N9 | Na4B4 | 164.7(3) | |
| C28 | N00Q | Na29 | 112.1(9) | C17 | C25 | C017 | 55.9(7) | |
| C28 | N00Q | Na4B4 | 91.7(8) | C17 | C25 | C0 | 75.5(9) | |
| N1 | C3 | C1 | 179.71(19) | C0 | C25 | C017 | 19.6(5) | |
| C16 | C14 | S8 | 115.23(12) | C017 | C17 | C0 | 21.7(4) | |
| C13 | C14 | S8 | 124.83(12) | C25 | C17 | C017 | 83.0(9) | |
| C13 | C14 | C16 | 119.71(14) | C25 | C17 | C0 | 61.3(8) | |
| C4 | C2 | S2 | 116.31(11) | N00H | C0 | C25 | 174.1(14) | |
| C1 | C2 | S2 | 125.91(11) | N00H | C0 | C17 | 130.9(9) | |
| C1 | C2 | C4 | 117.66(13) | C017 | C0 | N00H | 68.5(15) | |
| S4 | Na4A | La01 | 47.38(3) | C017 | C0 | C25 | 106(2) | |
| S3 | Na4A | La01 | 48.84(3) | C017 | C0 | C17 | 62.5(15) | |
| S3 | Na4A | S4 | 68.25(4) | C25 | C0 | C17 | 43.2(10) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| La011 | S8 | C14 | C16 | -151.70(13) | Na4B | S6 | C10 | C9 | -131.00(14) | |
| La011 | S8 | C14 | C13 | 33.82(14) | Na4B3 | N00Q | C018 | C27 | 51(3) | |
| La01 | S4 | C6 | C8 | 170.49(11) | Na4B3 | N00Q | C28 | C26 | -131(3) | |
| La01 | S4 | C6 | C5 | -12.32(16) | Na4B | Na4A | N20 | N01H | 159.0(5) | |
| La01 | S4 | C6 | Na4A | -74.01(5) | Na4B | Na4A | N20 | C23 | 174.9(16) | |
| La012 | S2 | C2 | C4 | 176.50(10) | Na4B | N18 | C20 | C21 | 4.3(18) | |
| La012 | S2 | C2 | C1 | 0.53(15) | Na4B | N18 | C20 | N19 | 3.4(7) | |
| La012 | S1 | C1 | C3 | -177.34(11) | Na4B | N18 | C21 | C22 | -179.7(6) | |
| La012 | S1 | C1 | C2 | 2.76(15) | Na4B | N18 | C21 | C20 | -176.8(13) | |
| La01 | S3 | C5 | C6 | 12.92(17) | Na4B | N18 | C21 | N19 | 1.9(6) | |
| La01 | S3 | C5 | Na4A | 75.16(5) | Na4B | N18 | N19 | Na4A | 15.7(3) | |
| La01 | S3 | C5 | C7 | -169.07(12) | Na4B | N18 | N19 | C20 | -177.6(5) | |
| La01 | S5 | C9 | C11 | -166.28(12) | Na4B | N18 | N19 | C21 | -178.1(6) | |
| La01 | S5 | C9 | C10 | 17.64(16) | Na4B | N20 | C23 | Na4A | 171(3) | |
| La011 | S7 | C13 | C14 | -34.99(14) | Na4B | N20 | C23 | C01F | 145.5(16) | |
| La011 | S7 | C13 | C15 | 145.23(12) | Na4B | N20 | C23 | N01H | 150.1(14) | |
| La01 | S6 | C10 | C12 | 161.39(11) | C16 | C14 | C13 | S7 | -173.37(14) | |
| La01 | S6 | C10 | C9 | -20.10(16) | C16 | C14 | C13 | C15 | 6.4(2) | |
| La013 | Na1A | Na1B | S24 | -38.0(3) | C017 | N00H | C0 | C17 | 3.9(12) | |
| La013 | Na1A | Na1B | S53 | 45.6(2) | C017 | C25 | C17 | C0 | 1.4(9) | |
| La013 | Na1A | Na1B | N1 | -127.3(3) | C017 | C25 | C0 | C17 | -4(2) | |
| La013 | Na1A | Na1B | N6 | 136.0(3) | C017 | C17 | C0 | N00H | -4.1(13) | |
| La013 | Na1A | Na1B | N215 | -143(3) | C017 | C17 | C0 | C25 | 176(2) | |
| La01 | Na4A | Na4B | S4 | -43.20(3) | C018 | N00Q | C28 | Na4B3 | 136(6) | |
| La01 | Na4A | Na4B | S6 | 41.05(4) | C018 | N00Q | C28 | C26 | 5(3) | |
| La01 | Na4A | Na4B | Na23 | 47.16(13) | C018 | C26 | C27 | C28 | -2.0(12) | |
| La01 | Na4A | Na4B | N00Q3 | -16.2(3) | C018 | C26 | C28 | N00Q | -6(4) | |
| La01 | Na4A | Na4B | N18 | -130.08(14) | C018 | C26 | C28 | Na4B3 | -120(7) | |
| La01 | Na4A | Na4B | N20 | 147.5(3) | C018 | C26 | C28 | C27 | 170(6) | |
| La01 | Na4A | Na4B | N19 | -141.56(19) | C018 | C27 | C28 | Na4B3 | -138(7) | |
| La01 | Na4A | Na4B | C283 | -52.2(6) | C018 | C27 | C28 | C26 | -10(6) | |
| La01 | Na4A | Na4B | N93 | 109.83(19) | C01B | C01F | C23 | Na4A | 176.3(5) | |
| La01 | Na4A | N20 | Na4B | -96.9(5) | C01B | C01F | C23 | N01H | -178.9(7) | |
| La01 | Na4A | N20 | N01H | 62.2(8) | C01B | C01F | C23 | N20 | -174.6(15) | |
| La01 | Na4A | N20 | C23 | 78.1(17) | C01B | C01F | C23 | C24 | 4.1(7) | |
| S8 | C14 | C13 | S7 | 0.9(2) | C01B | C01F | C24 | C23 | -140(8) | |
| S8 | C14 | C13 | C15 | -179.34(13) | C01F | C01B | C24 | C23 | 119(10) | |
| S4 | C6 | C5 | S3 | -0.8(2) | C01F | N01H | N20 | Na4A | 172.8(5) | |
| S4 | C6 | C5 | Na4A | -62.37(13) | C01F | N01H | N20 | Na4B | -150.2(11) | |
| S4 | C6 | C5 | C7 | -178.80(13) | C01F | N01H | N20 | C23 | 1.6(6) | |
| S4 | Na4A | Na4B | S6 | 84.25(4) | C01F | N01H | C23 | Na4A | 176.5(5) | |
| S4 | Na4A | Na4B | Na23 | 90.36(12) | C01F | N01H | C23 | N20 | -178.0(7) | |
| S4 | Na4A | Na4B | N00Q3 | 27.0(3) | C01F | N01H | C23 | C24 | 1.5(5) | |
| S4 | Na4A | Na4B | N18 | -86.88(14) | C01F | C23 | C24 | C01B | -157(4) | |
| S4 | Na4A | Na4B | N20 | -169.3(2) | N01H | Na4A | Na4B | S4 | -179.8(2) | |
| S4 | Na4A | Na4B | N19 | -98.36(19) | N01H | Na4A | Na4B | S6 | -95.6(2) | |
| S4 | Na4A | Na4B | C283 | -9.0(6) | N01H | Na4A | Na4B | Na23 | -89.5(2) | |
| S4 | Na4A | Na4B | N93 | 153.0(2) | N01H | Na4A | Na4B | N00Q3 | -152.8(3) | |
| S4 | Na4A | N20 | Na4B | 31.5(7) | N01H | Na4A | Na4B | N18 | 93.3(2) | |
| S4 | Na4A | N20 | N01H | -169.4(5) | N01H | Na4A | Na4B | N20 | 10.9(3) | |
| S4 | Na4A | N20 | C23 | -153.5(12) | N01H | Na4A | Na4B | N19 | 81.8(3) | |
| S24 | Na1A | Na1B | La013 | 38.0(3) | N01H | Na4A | Na4B | C283 | 171.2(6) | |
| S24 | Na1A | Na1B | S53 | 83.66(9) | N01H | Na4A | Na4B | N93 | -26.8(3) | |
| S24 | Na1A | Na1B | N1 | -89.24(6) | N01H | Na4A | N20 | Na4B | -159.0(5) | |
| S24 | Na1A | Na1B | N6 | 174.03(9) | N01H | Na4A | N20 | C23 | 15.9(13) | |
| S24 | Na1A | Na1B | N215 | -105(3) | N01H | C01F | C23 | Na4A | -4.8(7) | |
| S2 | C2 | C1 | S1 | -2.4(2) | N01H | C01F | C23 | N20 | 4.4(16) | |
| S2 | C2 | C1 | C3 | 177.69(12) | N01H | C01F | C23 | C24 | -177.0(9) | |
| S3 | Na4A | Na4B | S4 | -21.16(15) | N01H | N20 | C23 | Na4A | 20.9(17) | |
| S3 | Na4A | Na4B | S6 | 63.10(16) | N01H | N20 | C23 | C01F | -4.6(17) | |
| S3 | Na4A | Na4B | Na23 | 69.2(2) | N01H | C23 | C24 | C01B | -161(3) | |
| S3 | Na4A | Na4B | N00Q3 | 5.8(4) | N01H | C23 | C24 | C01F | -3.2(10) | |
| S3 | Na4A | Na4B | N18 | -108.0(2) | C22 | C20 | C21 | N18 | -177.7(8) | |
| S3 | Na4A | Na4B | N20 | 169.5(3) | C22 | C20 | C21 | N19 | -178.7(8) | |
| S3 | Na4A | Na4B | N19 | -119.5(2) | C22 | C20 | N19 | Na4A | -141(2) | |
| S3 | Na4A | Na4B | C283 | -30.2(6) | C22 | C20 | N19 | Na4B | 179.3(4) | |
| S3 | Na4A | Na4B | N93 | 131.87(19) | C22 | C20 | N19 | N18 | -177.9(8) | |
| S3 | Na4A | N20 | Na4B | -171.1(3) | C22 | C20 | N19 | C21 | 1.2(7) | |
| S3 | Na4A | N20 | N01H | -12.0(7) | N18 | C20 | C21 | C22 | 177.7(8) | |
| S3 | Na4A | N20 | C23 | 3.9(18) | N18 | C20 | C21 | N19 | -1.0(13) | |
| S53 | Na1A | Na1B | La013 | -45.6(2) | N18 | C20 | N19 | Na4A | 37(2) | |
| S53 | Na1A | Na1B | S24 | -83.66(9) | N18 | C20 | N19 | Na4B | -2.8(6) | |
| S53 | Na1A | Na1B | N1 | -172.90(11) | N18 | C20 | N19 | C21 | 179.1(12) | |
| S53 | Na1A | Na1B | N6 | 90.37(13) | N18 | C21 | N19 | Na4A | 148.9(18) | |
| S53 | Na1A | Na1B | N215 | 172(3) | N18 | C21 | N19 | Na4B | -5.2(16) | |
| S5 | C9 | C10 | S6 | 1.9(2) | N18 | C21 | N19 | C20 | -0.7(9) | |
| S5 | C9 | C10 | C12 | -179.59(12) | Na1B4 | S2 | C2 | C4 | -95.55(13) | |
| S6 | Na4A | Na4B | S4 | -84.25(4) | Na1B4 | S2 | C2 | C1 | 88.48(15) | |
| S6 | Na4A | Na4B | Na23 | 6.11(10) | Na1B3 | S5 | C9 | C11 | 111.09(14) | |
| S6 | Na4A | Na4B | N00Q3 | -57.3(3) | Na1B3 | S5 | C9 | C10 | -64.99(16) | |
| S6 | Na4A | Na4B | N18 | -171.13(15) | C20 | C22 | C21 | N18 | 1.6(6) | |
| S6 | Na4A | Na4B | N20 | 106.4(2) | C20 | N18 | C21 | C22 | -2.8(10) | |
| S6 | Na4A | Na4B | N19 | 177.4(2) | C20 | N18 | C21 | N19 | 178.8(17) | |
| S6 | Na4A | Na4B | C283 | -93.3(6) | C20 | N18 | N19 | Na4A | -166.8(6) | |
| S6 | Na4A | Na4B | N93 | 68.78(18) | C20 | N18 | N19 | Na4B | 177.6(5) | |
| S6 | Na4A | N20 | Na4B | -65.30(12) | C20 | N18 | N19 | C21 | -0.6(8) | |
| S6 | Na4A | N20 | N01H | 93.7(5) | C20 | C21 | N19 | Na4A | 149.6(17) | |
| S6 | Na4A | N20 | C23 | 109.6(16) | C20 | C21 | N19 | Na4B | -5(2) | |
| Na51 | S8 | C14 | C16 | -50.41(16) | C20 | C21 | N19 | N18 | 0.7(9) | |
| Na51 | S8 | C14 | C13 | 135.11(12) | N20 | Na4A | Na4B | S4 | 169.3(2) | |
| Na5 | S4 | C6 | C8 | 72.38(13) | N20 | Na4A | Na4B | S6 | -106.4(2) | |
| Na5 | S4 | C6 | C5 | -110.43(15) | N20 | Na4A | Na4B | Na23 | -100.3(3) | |
| Na5 | S4 | C6 | Na4A | -172.12(5) | N20 | Na4A | Na4B | N00Q3 | -163.7(4) | |
| Na52 | S1 | C1 | C3 | -81.58(13) | N20 | Na4A | Na4B | N18 | 82.4(3) | |
| Na52 | S1 | C1 | C2 | 98.52(14) | N20 | Na4A | Na4B | N19 | 70.9(3) | |
| Na5 | N00H | C017 | C25 | -73(3) | N20 | Na4A | Na4B | C283 | 160.3(6) | |
| Na5 | N00H | C017 | C0 | -72(3) | N20 | Na4A | Na4B | N93 | -37.7(3) | |
| Na5 | N00H | C0 | C017 | 157.0(13) | N20 | N01H | C23 | Na4A | -5.5(5) | |
| Na5 | N00H | C0 | C17 | 160.9(8) | N20 | N01H | C23 | C01F | 178.0(7) | |
| Na23 | S6 | C10 | C12 | -41.49(15) | N20 | N01H | C23 | C24 | 179.5(7) | |
| Na23 | S6 | C10 | C9 | 137.01(12) | C21 | C22 | C20 | N19 | -1.2(7) | |
| Na2 | N00Q | C018 | C27 | 153.1(18) | C21 | N18 | C20 | N19 | -0.9(12) | |
| Na26 | N00Q | C018 | C27 | -70(3) | C21 | N18 | N19 | Na4A | -166.2(8) | |
| Na26 | N00Q | C28 | Na4B3 | -112.8(4) | C21 | N18 | N19 | Na4B | 178.1(6) | |
| Na2 | N00Q | C28 | Na4B3 | 83(2) | C21 | N18 | N19 | C20 | 0.6(8) | |
| Na2 | N00Q | C28 | C26 | -48(4) | C21 | C20 | N19 | Na4A | -142(2) | |
| Na26 | N00Q | C28 | C26 | 117(3) | C21 | C20 | N19 | Na4B | 178.2(10) | |
| Na37 | S8 | C14 | C16 | 120.28(14) | C21 | C20 | N19 | N18 | -179.1(12) | |
| Na37 | S8 | C14 | C13 | -54.21(14) | C26 | C018 | C27 | C28 | 170(7) | |
| Na38 | S3 | C5 | C6 | 99.38(15) | C26 | C27 | C28 | Na4B3 | -128.1(11) | |
| Na38 | S3 | C5 | Na4A | 161.62(5) | N19 | Na4A | Na4B | S4 | 98.36(19) | |
| Na38 | S3 | C5 | C7 | -82.61(14) | N19 | Na4A | Na4B | S6 | -177.4(2) | |
| Na37 | S7 | C13 | C14 | 48.17(13) | N19 | Na4A | Na4B | Na23 | -171.3(2) | |
| Na37 | S7 | C13 | C15 | -131.61(13) | N19 | Na4A | Na4B | N00Q3 | 125.3(4) | |
| Na1A4 | S2 | C2 | C4 | -85.42(12) | N19 | Na4A | Na4B | N18 | 11.5(2) | |
| Na1A4 | S2 | C2 | C1 | 98.61(14) | N19 | Na4A | Na4B | N20 | -70.9(3) | |
| Na1A3 | S5 | C9 | C11 | 103.07(14) | N19 | Na4A | Na4B | C283 | 89.4(6) | |
| Na1A3 | S5 | C9 | C10 | -73.02(15) | N19 | Na4A | Na4B | N93 | -108.6(3) | |
| N1 | Na1A | Na1B | La013 | 127.3(3) | N19 | Na4A | N20 | Na4B | 70.6(4) | |
| N1 | Na1A | Na1B | S24 | 89.24(6) | N19 | Na4A | N20 | N01H | -130.3(7) | |
| N1 | Na1A | Na1B | S53 | 172.90(11) | N19 | Na4A | N20 | C23 | -114.4(17) | |
| N1 | Na1A | Na1B | N6 | -96.73(12) | N19 | N18 | C20 | C21 | 0.9(12) | |
| N1 | Na1A | Na1B | N215 | -16(3) | N19 | N18 | C21 | C22 | 178.4(11) | |
| N00H | C017 | C25 | C17 | -175.0(16) | N19 | N18 | C21 | C20 | -178.8(17) | |
| N00H | C017 | C25 | C0 | 0.8(16) | N19 | C20 | C21 | C22 | 178.7(8) | |
| N00H | C017 | C0 | C25 | -179.4(11) | N19 | C20 | C21 | N18 | 1.0(14) | |
| N00H | C017 | C0 | C17 | -176.7(10) | C23 | Na4A | Na4B | S4 | 170.16(14) | |
| C6 | Na4A | Na4B | S4 | 23.44(5) | C23 | Na4A | Na4B | S6 | -105.59(14) | |
| C6 | Na4A | Na4B | S6 | 107.69(7) | C23 | Na4A | Na4B | Na23 | -99.48(18) | |
| C6 | Na4A | Na4B | Na23 | 113.80(12) | C23 | Na4A | Na4B | N00Q3 | -162.9(3) | |
| C6 | Na4A | Na4B | N00Q3 | 50.4(3) | C23 | Na4A | Na4B | N18 | 83.28(19) | |
| C6 | Na4A | Na4B | N18 | -63.44(15) | C23 | Na4A | Na4B | N20 | 0.9(3) | |
| C6 | Na4A | Na4B | N20 | -145.9(3) | C23 | Na4A | Na4B | N19 | 71.8(2) | |
| C6 | Na4A | Na4B | N19 | -74.92(19) | C23 | Na4A | Na4B | C283 | 161.2(6) | |
| C6 | Na4A | Na4B | C283 | 14.4(6) | C23 | Na4A | Na4B | N93 | -36.8(2) | |
| C6 | Na4A | Na4B | N93 | 176.47(17) | C23 | Na4A | N20 | Na4B | -174.9(16) | |
| C6 | Na4A | N20 | Na4B | 103.2(5) | C23 | Na4A | N20 | N01H | -15.9(13) | |
| C6 | Na4A | N20 | N01H | -97.8(6) | C23 | C01F | N01H | Na4A | 6.4(9) | |
| C6 | Na4A | N20 | C23 | -81.9(17) | C23 | C01F | N01H | N20 | -1.9(7) | |
| C4 | C2 | C1 | S1 | -178.33(12) | C23 | C01F | C24 | C01B | 140(8) | |
| C4 | C2 | C1 | C3 | 1.8(2) | C23 | N01H | N20 | Na4A | 171.3(7) | |
| N6 | Na1A | Na1B | La013 | -136.0(3) | C23 | N01H | N20 | Na4B | -151.7(14) | |
| N6 | Na1A | Na1B | S24 | -174.03(9) | C27 | C018 | C26 | C28 | -10(6) | |
| N6 | Na1A | Na1B | S53 | -90.37(13) | C27 | C26 | C28 | N00Q | -175(3) | |
| N6 | Na1A | Na1B | N1 | 96.73(12) | C27 | C26 | C28 | Na4B3 | 70.2(13) | |
| N6 | Na1A | Na1B | N215 | 81(3) | C24 | C01B | C01F | C23 | -42(8) | |
| C8 | C6 | C5 | S3 | 176.32(13) | C24 | C01F | C23 | Na4A | 172.2(7) | |
| C8 | C6 | C5 | Na4A | 114.71(15) | C24 | C01F | C23 | N01H | 177.0(9) | |
| C8 | C6 | C5 | C7 | -1.7(2) | C24 | C01F | C23 | N20 | -179(100) | |
| C5 | Na4A | Na4B | S4 | 21.41(10) | N215 | Na1A | Na1B | La013 | 143(3) | |
| C5 | Na4A | Na4B | S6 | 105.66(11) | N215 | Na1A | Na1B | S24 | 105(3) | |
| C5 | Na4A | Na4B | Na23 | 111.77(13) | N215 | Na1A | Na1B | S53 | -172(3) | |
| C5 | Na4A | Na4B | N00Q3 | 48.4(4) | N215 | Na1A | Na1B | N1 | 16(3) | |
| C5 | Na4A | Na4B | N18 | -65.47(18) | N215 | Na1A | Na1B | N6 | -81(3) | |
| C5 | Na4A | Na4B | N20 | -147.9(3) | N215 | C01G | N21 | Na1A5 | 135.7(15) | |
| C5 | Na4A | Na4B | N19 | -76.9(2) | N215 | C01G | N21 | Na1B5 | 133.9(14) | |
| C5 | Na4A | Na4B | C283 | 12.4(6) | C28 | N00Q | C018 | C27 | 5(3) | |
| C5 | Na4A | Na4B | N93 | 174.44(16) | C28 | C26 | C27 | C018 | 2.0(12) | |
| C5 | Na4A | N20 | Na4B | 142.4(3) | C19 | C01G | N21 | Na1A5 | -44.3(15) | |
| C5 | Na4A | N20 | N01H | -58.6(7) | C19 | C01G | N21 | Na1B5 | -46.1(14) | |
| C5 | Na4A | N20 | C23 | -42.7(18) | C19 | C01G | N21 | N215 | 180.003(7) | |
| N00Q | C018 | C27 | C26 | -175(3) | N96 | C01A | N9 | Na26 | -33.3(2) | |
| N00Q | C018 | C27 | C28 | -6(4) | N96 | C01A | N9 | Na2 | 49.9(4) | |
| Na4A | S4 | C6 | C8 | -115.50(14) | N96 | C01A | N9 | Na4B3 | -164.3(8) | |
| Na4A | S4 | C6 | C5 | 61.69(15) | C186 | C01A | N9 | Na2 | -26.8(19) | |
| Na4A | S3 | C5 | C6 | -62.24(15) | C18 | C01A | N9 | Na26 | 125.5(3) | |
| Na4A | S3 | C5 | C7 | 115.77(15) | C18 | C01A | N9 | Na2 | -151.3(5) | |
| Na4A | S6 | C10 | C12 | 78.09(13) | C186 | C01A | N9 | Na26 | -110.0(15) | |
| Na4A | S6 | C10 | C9 | -103.40(14) | C186 | C01A | N9 | Na4B3 | 119.0(14) | |
| Na4A | C6 | C5 | S3 | 61.61(13) | C18 | C01A | N9 | Na4B3 | -5.5(6) | |
| Na4A | C6 | C5 | C7 | -116.43(15) | C18 | C01A | N9 | N96 | 158.8(3) | |
| Na4A | N01H | N20 | Na4B | 37.0(10) | C186 | C01A | N9 | N96 | -76.7(16) | |
| Na4A | N01H | N20 | C23 | -171.3(7) | C25 | C017 | C17 | C0 | -3(2) | |
| Na4A | N01H | C23 | C01F | -176.5(5) | C25 | C017 | C0 | N00H | 179.4(11) | |
| Na4A | N01H | C23 | N20 | 5.5(5) | C25 | C017 | C0 | C17 | 2.7(18) | |
| Na4A | N01H | C23 | C24 | -175.0(4) | C25 | C17 | C0 | N00H | 179.7(16) | |
| Na4A | N20 | C23 | C01F | -25(3) | C25 | C17 | C0 | C017 | -176(2) | |
| Na4A | N20 | C23 | N01H | -20.9(17) | C17 | C017 | C25 | C0 | 176(3) | |
| Na4A | C23 | C24 | C01B | 178(3) | C17 | C017 | C0 | N00H | 176.7(10) | |
| Na4A | C23 | C24 | C01F | -25(2) | C17 | C017 | C0 | C25 | -2.7(18) | |
| C11 | C9 | C10 | S6 | -174.07(13) | C17 | C25 | C0 | C017 | 4(2) | |
| C11 | C9 | C10 | C12 | 4.4(2) | C0 | N00H | C017 | C25 | -0.7(13) | |
| Na4B | S4 | C6 | C8 | -92.64(13) | C0 | C017 | C25 | C17 | -176(3) | |
| Na4B | S4 | C6 | C5 | 84.55(15) | C0 | C017 | C17 | C25 | 3(2) | |
| Na4B | S4 | C6 | Na4A | 22.86(6) | C0 | C25 | C17 | C017 | -1.4(9) | |
| Na4B | S6 | C10 | C12 | 50.49(15) |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| Na1A | 0.5 | Na4A | 0.5 | Na4B | 0.5 | ||
| C017 | 0.5 | C018 | 0.5 | C01B | 0.5 | ||
| C01F | 0.5 | C01G | 0.5 | N01H | 0.5 | ||
| N18 | 0.5 | Na1B | 0.5 | C20 | 0.5 | ||
| N20 | 0.5 | C21 | 0.5 | C26 | 0.5 | ||
| N19 | 0.5 | C23 | 0.5 | C27 | 0.5 | ||
| C24 | 0.5 | N21 | 0.5 | C28 | 0.5 | ||
| N9 | 0.5 | C18 | 0.5 | C25 | 0.5 | ||
| C17 | 0.5 | C0 | 0.5 |
Experimental
Single crystals of C27.75LaN14Na5S8 [lamnt_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 [lamnt_0m]
Crystal Data for C27.75LaN14Na5S8 (M =1039.76 g/mol): monoclinic, space group C2/c (no. 15), a = 36.5860(9) Å, b = 13.7473(3) Å, c = 19.4992(5) Å, β = 109.1520(10)°, V = 9264.5(4) Å3, Z = 8, T = 100.00 K, μ(MoKα) = 1.367 mm-1, Dcalc = 1.491 g/cm3, 179669 reflections measured (3.654° ≤ 2Θ ≤ 70.948°), 21096 unique (Rint = 0.0376, Rsigma = 0.0210) which were used in all calculations. The final R1 was 0.0304 (I > 2σ(I)) and wR2 was 0.0777 (all data).
Refinement model description
Number of restraints - 0, number of constraints - unknown.
Details:
1. Others
Fixed Sof: Na1A(0.5) Na4A(0.5) Na4B(0.5) C017(0.5) C018(0.5) C01B(0.5)
C01F(0.5) C01G(0.25) N01H(0.5) N18(0.5) Na1B(0.5) C20(0.5) N20(0.5) C21(0.5)
C26(0.5) N19(0.5) C23(0.5) C27(0.5) C24(0.5) N21(0.5) C28(0.5) N9(0.5)
C18(0.5) C25(0.5) C17(0.5) C0(0.5)
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.