| Identification code | Cm_mnt_2_0m |
| Empirical formula | C27.25CmN13.79Na5S8 |
| Formula weight | 1135.92 |
| Temperature/K | 100.00 |
| Crystal system | monoclinic |
| Space group | C2/c |
| a/Å | 36.2631(14) |
| b/Å | 13.4983(5) |
| c/Å | 19.4223(8) |
| α/° | 90 |
| β/° | 108.573(2) |
| γ/° | 90 |
| Volume/Å3 | 9011.9(6) |
| Z | 8 |
| ρcalcg/cm3 | 1.674 |
| μ/mm‑1 | 2.265 |
| F(000) | 4312.0 |
| Crystal size/mm3 | 0.2 × 0.2 × 0.1 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 3.706 to 72.8 |
| Index ranges | -60 ≤ h ≤ 60, -22 ≤ k ≤ 22, -32 ≤ l ≤ 32 |
| Reflections collected | 94664 |
| Independent reflections | 21956 [Rint = 0.0454, Rsigma = 0.0357] |
| Data/restraints/parameters | 21956/24/591 |
| Goodness-of-fit on F2 | 1.036 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0322, wR2 = 0.0734 |
| Final R indexes [all data] | R1 = 0.0433, wR2 = 0.0783 |
| Largest diff. peak/hole / e Å-3 | 2.26/-1.58 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Cm01 | 6234.9(2) | 7370.1(2) | 5754.6(2) | 15.77(2) |
| S2 | 4201.6(2) | 3885.7(4) | 3600.6(3) | 19.01(9) |
| S1 | 4116.9(2) | 4168.3(5) | 5268.0(3) | 23.40(11) |
| S8 | 6899.7(2) | 3914.9(5) | 1225.2(3) | 22.43(10) |
| S5 | 4081.2(2) | 11095.3(5) | 3555.9(3) | 22.45(10) |
| S7 | 6585.2(2) | 2505.4(5) | 2314.2(3) | 24.11(11) |
| S4 | 6502.8(2) | 7160.6(5) | 4530.0(3) | 21.94(10) |
| S6 | 4393.8(2) | 11598.2(5) | 5316.8(4) | 32.15(15) |
| S3 | 6768.8(2) | 8987.9(5) | 5769.6(4) | 27.18(12) |
| Na2 | 5009.2(3) | 7657.9(8) | 3424.4(6) | 24.53(19) |
| Na3 | 6732.2(3) | 5036.1(8) | 4885.2(6) | 27.8(2) |
| Na5 | 7666.9(4) | 7213.5(10) | 3033.2(8) | 38.8(3) |
| Na1A | 5218.1(7) | 7628.1(17) | 6201.3(16) | 38.3(5) |
| C10 | 4451.5(7) | 10451.5(17) | 4952.9(13) | 21.0(4) |
| N2 | 4806.2(7) | 6125.1(17) | 3765.0(13) | 27.9(4) |
| N5 | 4526.2(8) | 8629.0(19) | 3749.6(15) | 36.6(6) |
| C1 | 4376.2(6) | 4940.2(16) | 4885.9(13) | 19.8(4) |
| C9 | 4328.3(7) | 10264.0(17) | 4220.6(14) | 21.3(4) |
| N1 | 4713.6(7) | 6447.8(18) | 5648.7(14) | 30.7(5) |
| C13 | 6747.2(7) | 3714(2) | 2512.9(13) | 24.6(4) |
| C2 | 4416.6(6) | 4817.3(16) | 4211.2(13) | 18.5(4) |
| C14 | 6882.8(7) | 4297(2) | 2068.9(14) | 25.3(4) |
| N6 | 4808.7(7) | 9062.2(19) | 5819.7(15) | 32.9(5) |
| C4 | 4636.6(7) | 5537.3(17) | 3974.1(13) | 21.8(4) |
| C11 | 4433.5(8) | 9341(2) | 3970.2(16) | 28.0(5) |
| N00Q | 5508.3(9) | 7150(3) | 2871.6(16) | 49.1(8) |
| C3 | 4562.6(7) | 5773.1(18) | 5306.9(14) | 23.2(4) |
| C12 | 4651.1(7) | 9688.6(19) | 5436.1(15) | 24.5(4) |
| Na4B | 5960.6(11) | 8746(3) | 3584.9(19) | 58.9(10) |
| N7 | 6699.2(10) | 4359(3) | 3726.1(17) | 48.8(8) |
| N8 | 7203.3(11) | 5986(3) | 2495(2) | 58.0(10) |
| N3 | 7591.9(10) | 9734(3) | 5095.7(18) | 53.3(9) |
| N4 | 7263.0(8) | 7643(2) | 3726.7(16) | 37.7(6) |
| C16 | 7049.4(9) | 5245(3) | 2311.4(19) | 37.5(7) |
| C15 | 6732.6(9) | 4089(3) | 3192.2(16) | 33.8(6) |
| C8 | 7105.2(7) | 7793(2) | 4141.5(15) | 28.8(5) |
| C5 | 7002.0(7) | 8690(2) | 5140.9(15) | 27.5(5) |
| C6 | 6893.7(7) | 7948(2) | 4641.5(14) | 24.9(4) |
| N013 | 6563.0(16) | 3519(4) | 5359(3) | 96.8(19) |
| N014 | 7353.3(15) | 8001(4) | 1782(3) | 88.9(16) |
| C7 | 7331.4(9) | 9276(3) | 5132.6(17) | 38.0(7) |
| Na4A | 6228.9(12) | 9228(3) | 4218(3) | 81.8(16) |
| C017 | 5763.6(14) | 6762(5) | 2807(2) | 83(2) |
| C018 | 6943.0(18) | 9863(4) | 2693(3) | 76.9(17) |
| C019 | 7273(3) | 8107(6) | 1173(4) | 136(4) |
| C01A | 6593(13) | 9270(30) | 2713(10) | 68(6) |
| C01D | 7139(5) | 8328(10) | 392(5) | 220(8) |
| C01E | 5000 | 9714(5) | 2500 | 84(3) |
| N01F | 6354(3) | 8775(7) | 2773(4) | 54.5(19) |
| C19 | 4494(6) | 10277(8) | 2254(6) | 133(8) |
| C26 | 6104(2) | 6236(9) | 2713(5) | 182(6) |
| N17 | 5000 | 8965(7) | 2500 | 86(4) |
| N33 | 5261(3) | 9220(8) | 2854(6) | 47(2) |
| C27 | 5990(2) | 12543(6) | 3601(4) | 69(2) |
| N11 | 6111(4) | 10392(9) | 3872(8) | 69(3) |
| N9 | 6191(3) | 10998(8) | 4228(7) | 63(3) |
| C20 | 6075(4) | 11236(12) | 3782(8) | 48(3) |
| C17 | 6096(3) | 11763(11) | 3932(6) | 47(2) |
| N10 | 5000 | 12762(7) | 2500 | 110(5) |
| C21 | 5000 | 13566(7) | 2500 | 100(5) |
| C24 | 5168(9) | 14618(9) | 2631(17) | 140(17) |
| C18 | 6531(9) | 2734(13) | 5575(12) | 143(10) |
| C22 | 6323(10) | 2020(19) | 5910(17) | 231(15) |
| C23 | 6421(3) | 3191(12) | 5780(10) | 98(6) |
| C25 | 6312(7) | 2850(30) | 6487(16) | 237(15) |
| N01G | 6411(3) | 9266(10) | 3178(7) | 99(4) |
| C01B | 6648(13) | 9440(30) | 2928(10) | 68(6) |
| Na1B | 5220.6(19) | 7674(5) | 5887(3) | 23.8(11) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Cm01 | 14.61(3) | 17.56(3) | 15.58(3) | 0.11(2) | 5.45(2) | -1.05(2) |
| S2 | 20.6(2) | 18.4(2) | 18.5(2) | 0.08(18) | 6.93(18) | -2.84(17) |
| S1 | 25.0(3) | 26.0(3) | 21.3(2) | -5.0(2) | 10.4(2) | -8.3(2) |
| S8 | 21.1(2) | 25.5(3) | 19.8(2) | -1.7(2) | 5.19(19) | -2.95(19) |
| S5 | 24.9(2) | 22.3(2) | 21.3(2) | -2.5(2) | 9.0(2) | 0.6(2) |
| S7 | 27.0(3) | 28.5(3) | 16.6(2) | -0.4(2) | 6.6(2) | 3.8(2) |
| S4 | 19.7(2) | 27.6(3) | 20.9(2) | -1.4(2) | 9.82(19) | -3.35(19) |
| S6 | 29.4(3) | 30.8(3) | 26.4(3) | -11.1(2) | -5.0(2) | 14.1(2) |
| S3 | 30.6(3) | 27.0(3) | 28.3(3) | -4.4(2) | 15.6(2) | -10.6(2) |
| Na2 | 30.6(5) | 20.8(4) | 25.5(5) | -4.5(4) | 13.7(4) | -6.1(4) |
| Na3 | 35.1(6) | 27.6(5) | 23.3(5) | -3.3(4) | 13.1(4) | -8.0(4) |
| Na5 | 31.3(6) | 45.6(7) | 47.6(8) | -23.0(6) | 24.2(6) | -20.2(5) |
| Na1A | 22.4(8) | 19.4(7) | 66.0(16) | -0.5(11) | 4.3(11) | 0.1(6) |
| C10 | 19.1(9) | 20.8(9) | 23.9(10) | -1.5(8) | 8.2(8) | 0.6(7) |
| N2 | 30.7(10) | 23.5(10) | 28.5(11) | 2.7(8) | 8.0(9) | -5.8(8) |
| N5 | 43.8(14) | 28.4(11) | 37.1(13) | -6.9(10) | 12.2(11) | 6.8(10) |
| C1 | 18.6(8) | 16.9(9) | 23.1(10) | -2.3(7) | 5.5(8) | -2.1(7) |
| C9 | 21.3(9) | 17.4(9) | 26.6(11) | -3.7(8) | 9.6(8) | -0.8(7) |
| N1 | 29.7(11) | 27.8(11) | 35.3(12) | -8.4(9) | 11.4(9) | -7.4(8) |
| C13 | 20.0(9) | 32.3(12) | 19.9(10) | -6.7(9) | 4.1(8) | 0.8(8) |
| C2 | 18.6(8) | 14.4(8) | 22.5(10) | 0.9(7) | 6.7(7) | -0.4(6) |
| C14 | 19.5(9) | 30.5(12) | 24.2(11) | -8.0(9) | 4.3(8) | -2.8(8) |
| N6 | 28.2(11) | 28.6(11) | 39.6(13) | 5.8(10) | 7.7(10) | 4.7(9) |
| C4 | 22.8(9) | 19.1(9) | 22.2(10) | 1.1(8) | 5.2(8) | -0.1(7) |
| C11 | 30.4(12) | 24.4(11) | 30.1(12) | -4.5(9) | 10.7(10) | 1.2(9) |
| N00Q | 41.3(15) | 81(2) | 26.8(13) | -6.4(14) | 13.8(12) | 4.1(15) |
| C3 | 20.9(9) | 22.6(10) | 26.4(11) | -2.8(8) | 8.1(8) | -1.2(8) |
| C12 | 20.2(9) | 25.4(11) | 28.4(12) | -0.4(9) | 8.3(9) | 1.2(8) |
| Na4B | 64(2) | 75(2) | 46.0(17) | 27.1(17) | 29.8(16) | 36.3(19) |
| N7 | 53.2(18) | 62(2) | 37.1(15) | -23.8(14) | 22.9(14) | -12.2(15) |
| N8 | 58(2) | 57(2) | 62(2) | -32.5(17) | 23.4(17) | -28.5(17) |
| N3 | 46.9(16) | 76(2) | 42.8(16) | -10.0(16) | 22.7(14) | -35.2(16) |
| N4 | 28.4(11) | 55.6(17) | 34.1(13) | -5.7(12) | 16.8(10) | -8.0(11) |
| C16 | 33.6(14) | 40.8(16) | 38.9(16) | -17.3(13) | 12.4(12) | -10.8(12) |
| C15 | 30.0(12) | 45.7(16) | 26.0(12) | -13.0(11) | 9.4(10) | -6.1(11) |
| C8 | 20.9(10) | 42.0(15) | 24.9(11) | 1.4(10) | 9.3(9) | -4.6(9) |
| C5 | 22.6(10) | 36.2(13) | 26.3(11) | 0.1(10) | 11.4(9) | -10.9(9) |
| C6 | 19.2(9) | 36.5(12) | 21.2(10) | 2.5(9) | 9.4(8) | -3.1(9) |
| N013 | 111(4) | 72(3) | 80(3) | 37(2) | -10(3) | -50(3) |
| N014 | 75(3) | 92(4) | 73(3) | 15(3) | -13(2) | -25(3) |
| C7 | 33.9(14) | 51.9(18) | 32.2(14) | -6.1(13) | 16.3(12) | -19.3(13) |
| Na4A | 67(2) | 52(2) | 158(5) | 35(3) | 81(3) | 16.8(18) |
| C017 | 55(3) | 142(5) | 34(2) | -34(3) | -8.3(18) | 33(3) |
| C018 | 97(4) | 55(3) | 101(4) | 32(3) | 64(4) | 19(3) |
| C019 | 202(9) | 124(6) | 56(3) | 10(4) | 3(5) | -104(7) |
| C01A | 73(11) | 83(14) | 53(11) | 45(12) | 28(11) | 31(9) |
| C01D | 343(18) | 207(12) | 73(5) | 23(7) | 14(8) | -153(13) |
| C01E | 106(6) | 36(3) | 86(6) | 0 | -3(5) | 0 |
| N01F | 60(4) | 59(5) | 47(4) | 20(3) | 20(4) | 17(4) |
| C19 | 320(20) | 61(6) | 49(5) | 28(5) | 103(10) | 85(10) |
| C26 | 70(4) | 298(13) | 131(6) | -146(8) | -35(4) | 86(6) |
| N17 | 166(13) | 46(5) | 78(7) | 0 | 86(9) | 0 |
| N33 | 56(6) | 35(4) | 47(6) | 0(4) | 15(5) | 4(4) |
| C27 | 51(3) | 98(6) | 68(4) | -13(4) | 33(3) | -20(3) |
| N11 | 79(8) | 49(6) | 93(10) | -4(6) | 48(7) | 0(6) |
| N9 | 50(5) | 49(5) | 79(8) | 18(5) | 6(5) | -3(4) |
| C20 | 37(5) | 65(8) | 48(7) | 3(6) | 25(5) | 1(6) |
| C17 | 32(4) | 66(7) | 44(5) | -14(5) | 12(4) | -11(4) |
| N10 | 140(10) | 65(6) | 67(6) | 0 | -49(6) | 0 |
| C21 | 223(16) | 45(5) | 54(5) | 0 | 76(8) | 0 |
| C24 | 320(50) | 37(5) | 160(20) | 9(9) | 210(40) | 18(11) |
| C18 | 250(30) | 72(10) | 103(13) | 2(9) | 57(16) | -51(13) |
| C22 | 320(30) | 154(18) | 250(30) | 79(17) | 140(20) | -109(19) |
| C23 | 44(5) | 105(11) | 144(14) | 89(11) | 30(6) | 2(6) |
| C25 | 121(16) | 420(40) | 170(20) | 160(20) | 54(15) | -50(20) |
| N01G | 74(7) | 123(10) | 116(10) | 83(8) | 54(7) | 40(7) |
| C01B | 73(11) | 83(14) | 53(11) | 45(12) | 28(11) | 31(9) |
| Na1B | 19.6(19) | 16.1(19) | 34(3) | 2(2) | 5(2) | -1.7(14) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Cm01 | S21 | 2.8655(6) | C9 | C11 | 1.432(3) | |
| Cm01 | S11 | 2.8759(6) | N1 | C3 | 1.157(3) | |
| Cm01 | S82 | 2.8726(6) | N1 | Na1B | 2.406(7) | |
| Cm01 | S53 | 2.8943(6) | C13 | C14 | 1.369(4) | |
| Cm01 | S72 | 2.8924(6) | C13 | C15 | 1.429(4) | |
| Cm01 | S4 | 2.8553(6) | C2 | C4 | 1.424(3) | |
| Cm01 | S63 | 2.9060(6) | C14 | C16 | 1.430(4) | |
| Cm01 | S3 | 2.9123(6) | N6 | C12 | 1.151(3) | |
| Cm01 | Na54 | 3.9682(13) | N6 | Na1B | 2.374(7) | |
| Cm01 | Na1A | 4.063(3) | N00Q | Na4B | 2.793(6) | |
| Cm01 | Na4A | 3.894(4) | N00Q | C017 | 1.105(5) | |
| Cm01 | Na1B | 3.790(6) | Na4B | Na4A | 1.456(7) | |
| S2 | Na1A1 | 2.870(2) | Na4B | C017 | 3.046(8) | |
| S2 | C2 | 1.734(2) | Na4B | N01F | 2.439(9) | |
| S2 | Na1B1 | 2.913(7) | Na4B | N33 | 2.563(11) | |
| S1 | Na31 | 3.1841(14) | Na4B | N11 | 2.314(13) | |
| S1 | C1 | 1.722(2) | N7 | C15 | 1.142(4) | |
| S8 | Na35 | 2.8532(13) | N8 | C16 | 1.145(4) | |
| S8 | Na56 | 2.8943(13) | N3 | C7 | 1.150(4) | |
| S8 | C14 | 1.737(3) | N4 | C8 | 1.145(4) | |
| S5 | Na1A3 | 2.981(2) | C8 | C6 | 1.432(4) | |
| S5 | C9 | 1.730(3) | C5 | C6 | 1.362(4) | |
| S5 | Na1B3 | 2.932(6) | C5 | C7 | 1.437(4) | |
| S7 | Na56 | 3.0221(13) | C5 | Na4A | 2.898(6) | |
| S7 | C13 | 1.736(3) | C6 | Na4A | 2.865(5) | |
| S4 | Na3 | 3.0044(13) | N013 | C18 | 1.159(18) | |
| S4 | Na4B | 3.085(3) | N013 | C23 | 1.181(14) | |
| S4 | C6 | 1.729(3) | N014 | C019 | 1.134(8) | |
| S4 | Na4A | 2.960(4) | Na4A | N01F | 3.043(10) | |
| S6 | Na23 | 2.8811(13) | Na4A | N11 | 1.709(13) | |
| S6 | C10 | 1.742(2) | Na4A | N9 | 2.394(11) | |
| S6 | Na4B3 | 2.857(3) | Na4A | C20 | 2.841(17) | |
| S6 | Na1B3 | 3.236(6) | C017 | C26 | 1.484(8) | |
| S3 | Na54 | 3.0321(18) | C018 | C01A | 1.51(5) | |
| S3 | C5 | 1.739(3) | C018 | C01B | 1.41(5) | |
| S3 | Na4A | 3.044(6) | C019 | C01D | 1.468(10) | |
| Na2 | Na27 | 3.570(2) | C01A | N01F | 1.13(5) | |
| Na2 | N2 | 2.360(2) | C01E | C19 | 1.902(17) | |
| Na2 | N5 | 2.427(3) | C01E | C197 | 1.902(17) | |
| Na2 | N00Q7 | 2.705(3) | C01E | N17 | 1.011(11) | |
| Na2 | N00Q | 2.477(3) | C01E | N33 | 1.182(11) | |
| Na2 | Na4B | 3.670(4) | N17 | N33 | 1.035(11) | |
| Na2 | N17 | 2.510(7) | C27 | C20 | 1.805(17) | |
| Na2 | N33 | 2.674(11) | C27 | C17 | 1.229(15) | |
| Na3 | N7 | 2.397(3) | N11 | N9 | 1.051(16) | |
| Na3 | N34 | 2.459(3) | N11 | C20 | 1.153(19) | |
| Na3 | N013 | 2.403(4) | N11 | C17 | 1.856(18) | |
| Na5 | N8 | 2.355(3) | N9 | C20 | 0.894(15) | |
| Na5 | N4 | 2.356(3) | N9 | C17 | 1.179(17) | |
| Na5 | N014 | 2.563(5) | C20 | C17 | 0.764(15) | |
| Na1A | N1 | 2.405(3) | N10 | C21 | 1.086(12) | |
| Na1A | N6 | 2.408(3) | C21 | C24 | 1.534(19) | |
| Na1A | N103 | 2.922(3) | C21 | C247 | 1.534(19) | |
| Na1A | Na1B | 0.616(5) | C24 | C247 | 1.16(7) | |
| C10 | C9 | 1.372(3) | C18 | C22 | 1.50(3) | |
| C10 | C12 | 1.426(3) | C18 | C23 | 0.89(3) | |
| N2 | C4 | 1.154(3) | C22 | C23 | 1.66(2) | |
| N5 | C11 | 1.146(3) | C22 | C25 | 1.60(5) | |
| C1 | C2 | 1.374(3) | C23 | C25 | 1.61(3) | |
| C1 | C3 | 1.427(3) | N01G | C01B | 1.14(5) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| S21 | Cm01 | S11 | 71.895(17) | C1 | C2 | S2 | 125.34(17) | |
| S21 | Cm01 | S82 | 91.616(17) | C1 | C2 | C4 | 117.8(2) | |
| S21 | Cm01 | S53 | 82.286(17) | C4 | C2 | S2 | 116.74(18) | |
| S21 | Cm01 | S72 | 72.313(17) | C13 | C14 | S8 | 123.5(2) | |
| S21 | Cm01 | S63 | 100.36(2) | C13 | C14 | C16 | 120.4(3) | |
| S21 | Cm01 | S3 | 153.800(18) | C16 | C14 | S8 | 116.0(2) | |
| S21 | Cm01 | Na54 | 114.47(2) | C12 | N6 | Na1A | 156.9(3) | |
| S21 | Cm01 | Na1A | 44.94(4) | C12 | N6 | Na1B | 142.1(3) | |
| S21 | Cm01 | Na4A | 147.90(7) | Na1B | N6 | Na1A | 14.78(13) | |
| S21 | Cm01 | Na1B | 49.54(9) | N2 | C4 | C2 | 178.1(3) | |
| S11 | Cm01 | S53 | 133.025(18) | N5 | C11 | C9 | 176.7(3) | |
| S11 | Cm01 | S72 | 135.677(18) | Na2 | N00Q | Na27 | 86.96(11) | |
| S11 | Cm01 | S63 | 77.127(19) | Na27 | N00Q | Na4B | 112.93(16) | |
| S11 | Cm01 | S3 | 134.079(18) | Na2 | N00Q | Na4B | 88.06(13) | |
| S11 | Cm01 | Na54 | 130.75(2) | C017 | N00Q | Na2 | 159.2(4) | |
| S11 | Cm01 | Na1A | 88.63(4) | C017 | N00Q | Na27 | 111.8(3) | |
| S11 | Cm01 | Na4A | 92.46(9) | C017 | N00Q | Na4B | 92.4(4) | |
| S11 | Cm01 | Na1B | 84.16(10) | N1 | C3 | C1 | 179.9(3) | |
| S82 | Cm01 | S11 | 85.788(19) | N6 | C12 | C10 | 179.0(3) | |
| S82 | Cm01 | S53 | 134.497(18) | S4 | Na4B | Na2 | 100.18(10) | |
| S82 | Cm01 | S72 | 69.982(18) | S63 | Na4B | S4 | 78.23(8) | |
| S82 | Cm01 | S63 | 154.780(19) | S63 | Na4B | Na2 | 50.53(7) | |
| S82 | Cm01 | S3 | 87.81(2) | S63 | Na4B | C017 | 97.89(17) | |
| S82 | Cm01 | Na54 | 46.75(2) | N00Q | Na4B | S4 | 85.55(13) | |
| S82 | Cm01 | Na1A | 135.28(4) | N00Q | Na4B | S63 | 84.97(13) | |
| S82 | Cm01 | Na4A | 115.60(5) | N00Q | Na4B | Na2 | 42.42(9) | |
| S82 | Cm01 | Na1B | 141.07(9) | N00Q | Na4B | C017 | 21.25(11) | |
| S53 | Cm01 | S63 | 69.653(18) | Na4A | Na4B | S4 | 71.33(19) | |
| S53 | Cm01 | S3 | 79.559(19) | Na4A | Na4B | S63 | 77.35(19) | |
| S53 | Cm01 | Na54 | 95.44(2) | Na4A | Na4B | Na2 | 127.4(2) | |
| S53 | Cm01 | Na1A | 47.13(4) | Na4A | Na4B | N00Q | 153.2(3) | |
| S53 | Cm01 | Na4A | 89.27(6) | Na4A | Na4B | C017 | 143.1(2) | |
| S53 | Cm01 | Na1B | 49.85(10) | Na4A | Na4B | N01F | 99.7(3) | |
| S72 | Cm01 | S53 | 65.193(18) | Na4A | Na4B | N33 | 129.3(3) | |
| S72 | Cm01 | S63 | 134.809(19) | Na4A | Na4B | N11 | 47.5(4) | |
| S72 | Cm01 | S3 | 82.945(19) | C017 | Na4B | S4 | 71.92(12) | |
| S72 | Cm01 | Na54 | 49.26(2) | C017 | Na4B | Na2 | 62.64(13) | |
| S72 | Cm01 | Na1A | 84.10(4) | N01F | Na4B | S4 | 90.2(2) | |
| S72 | Cm01 | Na4A | 131.21(9) | N01F | Na4B | S63 | 168.4(2) | |
| S72 | Cm01 | Na1B | 91.98(9) | N01F | Na4B | Na2 | 132.7(3) | |
| S4 | Cm01 | S21 | 133.420(17) | N01F | Na4B | N00Q | 93.6(3) | |
| S4 | Cm01 | S11 | 63.066(17) | N01F | Na4B | C017 | 77.7(3) | |
| S4 | Cm01 | S82 | 74.430(18) | N01F | Na4B | N33 | 108.5(3) | |
| S4 | Cm01 | S53 | 138.274(18) | N33 | Na4B | S4 | 146.5(3) | |
| S4 | Cm01 | S72 | 136.525(18) | N33 | Na4B | S63 | 81.5(3) | |
| S4 | Cm01 | S63 | 81.28(2) | N33 | Na4B | Na2 | 46.8(3) | |
| S4 | Cm01 | S3 | 71.406(18) | N33 | Na4B | N00Q | 66.2(3) | |
| S4 | Cm01 | Na54 | 87.98(2) | N33 | Na4B | C017 | 84.9(3) | |
| S4 | Cm01 | Na1A | 139.38(4) | N11 | Na4B | S4 | 117.8(4) | |
| S4 | Cm01 | Na4A | 49.12(6) | N11 | Na4B | S63 | 95.9(3) | |
| S4 | Cm01 | Na1B | 131.47(9) | N11 | Na4B | Na2 | 123.2(3) | |
| S63 | Cm01 | S3 | 90.87(2) | N11 | Na4B | N00Q | 156.4(4) | |
| S63 | Cm01 | Na54 | 140.10(3) | N11 | Na4B | C017 | 164.6(4) | |
| S63 | Cm01 | Na1A | 63.48(4) | N11 | Na4B | N01F | 90.0(4) | |
| S63 | Cm01 | Na4A | 47.99(6) | N11 | Na4B | N33 | 90.5(4) | |
| S63 | Cm01 | Na1B | 55.93(9) | C15 | N7 | Na3 | 170.8(3) | |
| S3 | Cm01 | Na54 | 49.42(3) | C16 | N8 | Na5 | 163.9(4) | |
| S3 | Cm01 | Na1A | 125.39(4) | C7 | N3 | Na34 | 154.4(4) | |
| S3 | Cm01 | Na4A | 50.65(8) | C8 | N4 | Na5 | 170.6(3) | |
| S3 | Cm01 | Na1B | 125.07(10) | N8 | C16 | C14 | 175.6(4) | |
| Na54 | Cm01 | Na1A | 131.97(4) | N7 | C15 | C13 | 175.8(3) | |
| Na4A | Cm01 | Na54 | 97.07(8) | N4 | C8 | C6 | 177.3(3) | |
| Na4A | Cm01 | Na1A | 108.94(6) | S3 | C5 | Na4A | 77.62(14) | |
| Na1B | Cm01 | Na54 | 139.17(10) | C6 | C5 | S3 | 125.10(18) | |
| Na1B | Cm01 | Na1A | 8.07(9) | C6 | C5 | C7 | 116.7(2) | |
| Na1B | Cm01 | Na4A | 102.34(10) | C6 | C5 | Na4A | 74.98(19) | |
| Cm011 | S2 | Na1A1 | 90.22(5) | C7 | C5 | S3 | 118.2(2) | |
| Cm011 | S2 | Na1B1 | 81.99(12) | C7 | C5 | Na4A | 119.9(2) | |
| Na1A1 | S2 | Na1B1 | 12.20(11) | S4 | C6 | Na4A | 75.75(12) | |
| C2 | S2 | Cm011 | 108.71(8) | C8 | C6 | S4 | 114.8(2) | |
| C2 | S2 | Na1A1 | 105.91(9) | C8 | C6 | Na4A | 118.5(2) | |
| C2 | S2 | Na1B1 | 99.95(15) | C5 | C6 | S4 | 125.47(19) | |
| Cm011 | S1 | Na31 | 88.62(3) | C5 | C6 | C8 | 119.7(2) | |
| C1 | S1 | Cm011 | 108.81(8) | C5 | C6 | Na4A | 77.7(2) | |
| C1 | S1 | Na31 | 113.59(8) | C18 | N013 | Na3 | 169.9(17) | |
| Cm015 | S8 | Na56 | 86.96(3) | C18 | N013 | C23 | 44.9(13) | |
| Na35 | S8 | Cm015 | 95.51(3) | C23 | N013 | Na3 | 143.5(11) | |
| Na35 | S8 | Na56 | 140.52(4) | C019 | N014 | Na5 | 158.5(8) | |
| C14 | S8 | Cm015 | 101.60(9) | N3 | C7 | C5 | 177.1(3) | |
| C14 | S8 | Na35 | 130.68(10) | S4 | Na4A | Cm01 | 46.83(6) | |
| C14 | S8 | Na56 | 86.72(10) | S4 | Na4A | S3 | 68.19(10) | |
| Cm013 | S5 | Na1A3 | 87.50(5) | S4 | Na4A | N01F | 81.99(19) | |
| Cm013 | S5 | Na1B3 | 81.17(13) | S3 | Na4A | Cm01 | 47.73(6) | |
| C9 | S5 | Cm013 | 107.83(8) | Na4B | Na4A | Cm01 | 101.4(2) | |
| C9 | S5 | Na1A3 | 92.54(9) | Na4B | Na4A | S4 | 80.9(2) | |
| C9 | S5 | Na1B3 | 84.91(14) | Na4B | Na4A | S3 | 146.6(2) | |
| Na1B3 | S5 | Na1A3 | 11.93(10) | Na4B | Na4A | C5 | 131.7(2) | |
| Cm015 | S7 | Na56 | 84.25(3) | Na4B | Na4A | C6 | 104.3(2) | |
| C13 | S7 | Cm015 | 100.54(9) | Na4B | Na4A | N01F | 52.2(3) | |
| C13 | S7 | Na56 | 84.72(9) | Na4B | Na4A | N11 | 93.6(6) | |
| Cm01 | S4 | Na3 | 92.63(3) | Na4B | Na4A | N9 | 115.4(4) | |
| Cm01 | S4 | Na4B | 96.05(6) | Na4B | Na4A | C20 | 99.2(4) | |
| Cm01 | S4 | Na4A | 84.04(9) | C5 | Na4A | Cm01 | 66.19(10) | |
| Na3 | S4 | Na4B | 151.19(9) | C5 | Na4A | S4 | 56.06(9) | |
| C6 | S4 | Cm01 | 108.51(9) | C5 | Na4A | S3 | 33.93(8) | |
| C6 | S4 | Na3 | 113.72(10) | C5 | Na4A | N01F | 97.0(2) | |
| C6 | S4 | Na4B | 89.41(12) | C6 | Na4A | Cm01 | 65.96(9) | |
| C6 | S4 | Na4A | 69.76(12) | C6 | Na4A | S4 | 34.49(7) | |
| Na4A | S4 | Na3 | 175.89(7) | C6 | Na4A | S3 | 55.55(11) | |
| Na4A | S4 | Na4B | 27.78(13) | C6 | Na4A | C5 | 27.34(9) | |
| Cm013 | S6 | Na1B3 | 76.00(12) | C6 | Na4A | N01F | 77.59(19) | |
| Na23 | S6 | Cm013 | 130.29(3) | N01F | Na4A | Cm01 | 127.7(2) | |
| Na23 | S6 | Na1B3 | 97.27(12) | N01F | Na4A | S3 | 130.8(2) | |
| C10 | S6 | Cm013 | 107.67(8) | N11 | Na4A | Cm01 | 146.4(5) | |
| C10 | S6 | Na23 | 119.94(9) | N11 | Na4A | S4 | 166.7(5) | |
| C10 | S6 | Na4B3 | 107.41(12) | N11 | Na4A | S3 | 119.3(6) | |
| C10 | S6 | Na1B3 | 80.86(14) | N11 | Na4A | C5 | 123.1(5) | |
| Na4B3 | S6 | Cm013 | 100.12(7) | N11 | Na4A | C6 | 138.6(5) | |
| Na4B3 | S6 | Na23 | 79.52(10) | N11 | Na4A | N01F | 85.1(5) | |
| Na4B3 | S6 | Na1B3 | 171.68(14) | N11 | Na4A | N9 | 22.7(6) | |
| Cm01 | S3 | Na54 | 83.73(3) | N11 | Na4A | C20 | 5.7(6) | |
| Cm01 | S3 | Na4A | 81.61(7) | N9 | Na4A | Cm01 | 128.5(4) | |
| Na54 | S3 | Na4A | 151.72(8) | N9 | Na4A | S4 | 162.9(4) | |
| C5 | S3 | Cm01 | 106.87(9) | N9 | Na4A | S3 | 96.8(3) | |
| C5 | S3 | Na54 | 93.12(10) | N9 | Na4A | C5 | 106.9(3) | |
| C5 | S3 | Na4A | 68.45(11) | N9 | Na4A | C6 | 130.1(3) | |
| S63 | Na2 | Na27 | 128.45(5) | N9 | Na4A | N01F | 103.5(4) | |
| S63 | Na2 | Na4B | 49.95(6) | N9 | Na4A | C20 | 17.1(4) | |
| Na27 | Na2 | Na4B | 78.55(6) | C20 | Na4A | Cm01 | 142.7(3) | |
| N2 | Na2 | S63 | 106.55(7) | C20 | Na4A | S4 | 169.1(3) | |
| N2 | Na2 | Na27 | 111.99(7) | C20 | Na4A | S3 | 113.6(3) | |
| N2 | Na2 | N5 | 94.88(10) | C20 | Na4A | C5 | 118.9(3) | |
| N2 | Na2 | N00Q7 | 81.53(10) | C20 | Na4A | C6 | 136.8(3) | |
| N2 | Na2 | N00Q | 102.42(12) | C20 | Na4A | N01F | 89.4(3) | |
| N2 | Na2 | Na4B | 134.08(9) | N00Q | C017 | Na4B | 66.4(4) | |
| N2 | Na2 | N17 | 151.95(14) | N00Q | C017 | C26 | 179.5(6) | |
| N2 | Na2 | N33 | 170.2(2) | C26 | C017 | Na4B | 114.1(5) | |
| N5 | Na2 | S63 | 90.02(8) | N014 | C019 | C01D | 173.7(14) | |
| N5 | Na2 | Na27 | 118.55(8) | N01F | C01A | C018 | 174(3) | |
| N5 | Na2 | N00Q7 | 91.99(11) | C197 | C01E | C19 | 132.9(10) | |
| N5 | Na2 | N00Q | 161.77(13) | N17 | C01E | C19 | 113.5(5) | |
| N5 | Na2 | Na4B | 119.90(10) | N17 | C01E | C197 | 113.5(5) | |
| N5 | Na2 | N17 | 87.71(13) | N17 | C01E | N33 | 55.7(6) | |
| N5 | Na2 | N33 | 93.0(2) | N33 | C01E | C197 | 63.2(7) | |
| N00Q | Na2 | S63 | 90.51(8) | N33 | C01E | C19 | 154.2(7) | |
| N00Q7 | Na2 | S63 | 171.48(9) | Na4B | N01F | Na4A | 28.14(16) | |
| N00Q7 | Na2 | Na27 | 43.86(7) | C01A | N01F | Na4B | 134.8(18) | |
| N00Q | Na2 | Na27 | 49.18(8) | C01A | N01F | Na4A | 108.8(15) | |
| N00Q | Na2 | N00Q7 | 84.99(12) | C01E | C19 | Na4B7 | 101.1(4) | |
| N00Q | Na2 | Na4B | 49.52(11) | Na27 | N17 | Na2 | 90.6(3) | |
| N00Q7 | Na2 | Na4B | 122.36(9) | C01E | N17 | Na27 | 134.68(15) | |
| N00Q | Na2 | N17 | 74.32(14) | C01E | N17 | Na2 | 134.68(15) | |
| N00Q | Na2 | N33 | 69.3(3) | C01E | N17 | N33 | 70.6(8) | |
| N17 | Na2 | S63 | 101.37(11) | N33 | N17 | Na27 | 120.7(7) | |
| N17 | Na2 | Na27 | 44.68(15) | N33 | N17 | Na2 | 87.5(7) | |
| N17 | Na2 | N00Q7 | 70.46(14) | Na4B | N33 | Na2 | 89.0(3) | |
| N17 | Na2 | Na4B | 65.00(6) | C01E | N33 | Na2 | 111.8(7) | |
| N17 | Na2 | N33 | 22.7(2) | C01E | N33 | Na4B | 158.5(8) | |
| N33 | Na2 | S63 | 79.2(2) | N17 | N33 | Na2 | 69.7(7) | |
| N33 | Na2 | Na27 | 58.9(2) | N17 | N33 | Na4B | 145.0(10) | |
| N33 | Na2 | N00Q7 | 92.4(2) | N17 | N33 | C01E | 53.7(8) | |
| N33 | Na2 | Na4B | 44.3(2) | C17 | C27 | C20 | 19.4(7) | |
| S82 | Na3 | S11 | 80.59(3) | Na4A | N11 | Na4B | 38.9(3) | |
| S82 | Na3 | S4 | 72.47(3) | Na4A | N11 | C17 | 154.2(10) | |
| S4 | Na3 | S11 | 57.85(3) | N9 | N11 | Na4B | 154.3(13) | |
| N7 | Na3 | S11 | 106.46(9) | N9 | N11 | Na4A | 118.3(14) | |
| N7 | Na3 | S82 | 168.04(9) | N9 | N11 | C20 | 47.6(10) | |
| N7 | Na3 | S4 | 102.76(10) | N9 | N11 | C17 | 35.9(8) | |
| N7 | Na3 | N34 | 79.26(11) | C20 | N11 | Na4B | 154.9(14) | |
| N7 | Na3 | N013 | 95.28(17) | C20 | N11 | Na4A | 165.8(15) | |
| N34 | Na3 | S11 | 152.67(11) | C20 | N11 | C17 | 11.7(9) | |
| N34 | Na3 | S82 | 90.11(8) | C17 | N11 | Na4B | 164.5(9) | |
| N34 | Na3 | S4 | 94.86(10) | N11 | N9 | Na4A | 38.9(9) | |
| N013 | Na3 | S11 | 88.06(16) | N11 | N9 | C17 | 112.6(15) | |
| N013 | Na3 | S82 | 94.59(14) | C20 | N9 | Na4A | 111.1(15) | |
| N013 | Na3 | S4 | 144.65(17) | C20 | N9 | N11 | 72.2(17) | |
| N013 | Na3 | N34 | 118.45(19) | C20 | N9 | C17 | 40.4(11) | |
| S88 | Na5 | Cm014 | 46.29(2) | C17 | N9 | Na4A | 151.5(11) | |
| S88 | Na5 | S78 | 67.91(3) | C27 | C20 | Na4A | 174.2(8) | |
| S88 | Na5 | S34 | 85.17(4) | N11 | C20 | Na4A | 8.5(9) | |
| S78 | Na5 | Cm014 | 46.49(2) | N11 | C20 | C27 | 176.6(15) | |
| S78 | Na5 | S34 | 78.84(4) | N9 | C20 | Na4A | 51.8(13) | |
| S34 | Na5 | Cm014 | 46.85(2) | N9 | C20 | C27 | 122.5(17) | |
| N8 | Na5 | Cm014 | 143.39(12) | N9 | C20 | N11 | 60.2(14) | |
| N8 | Na5 | S88 | 167.69(11) | C17 | C20 | Na4A | 142.1(18) | |
| N8 | Na5 | S78 | 123.86(10) | C17 | C20 | C27 | 32.2(13) | |
| N8 | Na5 | S34 | 100.14(12) | C17 | C20 | N11 | 150(2) | |
| N8 | Na5 | N4 | 86.63(12) | C17 | C20 | N9 | 90(2) | |
| N8 | Na5 | N014 | 80.36(16) | C27 | C17 | N11 | 146.2(10) | |
| N4 | Na5 | Cm014 | 108.36(8) | N9 | C17 | C27 | 177.7(14) | |
| N4 | Na5 | S88 | 81.83(8) | N9 | C17 | N11 | 31.5(9) | |
| N4 | Na5 | S78 | 149.42(8) | C20 | C17 | C27 | 128.4(19) | |
| N4 | Na5 | S34 | 94.82(9) | C20 | C17 | N11 | 17.9(15) | |
| N4 | Na5 | N014 | 105.72(17) | C20 | C17 | N9 | 49.3(15) | |
| N014 | Na5 | Cm014 | 124.20(12) | Na1A9 | N10 | Na1A3 | 159.2(4) | |
| N014 | Na5 | S88 | 98.58(13) | C21 | N10 | Na1A3 | 100.38(19) | |
| N014 | Na5 | S78 | 83.85(13) | C21 | N10 | Na1A9 | 100.38(19) | |
| N014 | Na5 | S34 | 159.44(16) | N10 | C21 | C247 | 157.7(12) | |
| S21 | Na1A | Cm01 | 44.85(4) | N10 | C21 | C24 | 157.7(12) | |
| S21 | Na1A | S53 | 80.72(6) | C24 | C21 | C247 | 45(2) | |
| S21 | Na1A | N103 | 98.31(16) | C247 | C24 | C21 | 67.7(12) | |
| S53 | Na1A | Cm01 | 45.37(4) | N013 | C18 | C22 | 150(3) | |
| N1 | Na1A | Cm01 | 117.44(11) | C23 | C18 | N013 | 68.8(15) | |
| N1 | Na1A | S21 | 90.52(10) | C23 | C18 | C22 | 84(3) | |
| N1 | Na1A | S53 | 160.45(14) | C18 | C22 | C23 | 32.4(10) | |
| N1 | Na1A | N6 | 95.07(12) | C18 | C22 | C25 | 88.9(17) | |
| N1 | Na1A | N103 | 83.65(16) | C25 | C22 | C23 | 59.4(14) | |
| N6 | Na1A | Cm01 | 121.04(11) | N013 | C23 | C22 | 129(2) | |
| N6 | Na1A | S21 | 165.33(14) | N013 | C23 | C25 | 167.2(19) | |
| N6 | Na1A | S53 | 89.70(9) | C18 | C23 | N013 | 66.2(18) | |
| N6 | Na1A | N103 | 95.78(19) | C18 | C23 | C22 | 64(2) | |
| N103 | Na1A | Cm01 | 133.04(9) | C18 | C23 | C25 | 117(2) | |
| N103 | Na1A | S53 | 114.78(14) | C25 | C23 | C22 | 58.4(16) | |
| Na1B | Na1A | Cm01 | 59.8(7) | C22 | C25 | C23 | 62.2(15) | |
| Na1B | Na1A | S21 | 87.9(8) | N01G | C01B | C018 | 168(4) | |
| Na1B | Na1A | S53 | 79.5(7) | S21 | Na1B | Cm01 | 48.47(10) | |
| Na1B | Na1A | N1 | 82.7(7) | S21 | Na1B | S53 | 80.84(16) | |
| Na1B | Na1A | N6 | 79.4(8) | S21 | Na1B | S63 | 92.11(18) | |
| Na1B | Na1A | N103 | 165.1(8) | S53 | Na1B | Cm01 | 48.98(10) | |
| C9 | C10 | S6 | 122.90(19) | S53 | Na1B | S63 | 64.75(12) | |
| C9 | C10 | C12 | 118.6(2) | S63 | Na1B | Cm01 | 48.06(9) | |
| C12 | C10 | S6 | 118.44(19) | Na1A | Na1B | Cm01 | 112.2(8) | |
| C4 | N2 | Na2 | 161.8(2) | Na1A | Na1B | S21 | 79.9(8) | |
| C11 | N5 | Na2 | 150.8(3) | Na1A | Na1B | S53 | 88.6(8) | |
| C2 | C1 | S1 | 125.21(17) | Na1A | Na1B | S63 | 153.1(9) | |
| C2 | C1 | C3 | 117.8(2) | Na1A | Na1B | N1 | 82.6(7) | |
| C3 | C1 | S1 | 116.98(18) | Na1A | Na1B | N6 | 85.8(8) | |
| C10 | C9 | S5 | 125.06(18) | N1 | Na1B | Cm01 | 127.7(2) | |
| C10 | C9 | C11 | 118.6(2) | N1 | Na1B | S21 | 89.5(2) | |
| C11 | C9 | S5 | 116.18(19) | N1 | Na1B | S53 | 167.9(3) | |
| Na1A | N1 | Na1B | 14.72(13) | N1 | Na1B | S63 | 123.3(2) | |
| C3 | N1 | Na1A | 158.6(2) | N6 | Na1B | Cm01 | 133.5(2) | |
| C3 | N1 | Na1B | 147.7(3) | N6 | Na1B | S21 | 163.9(3) | |
| C14 | C13 | S7 | 124.33(19) | N6 | Na1B | S53 | 91.6(2) | |
| C14 | C13 | C15 | 120.3(3) | N6 | Na1B | S63 | 97.4(2) | |
| C15 | C13 | S7 | 115.4(2) | N6 | Na1B | N1 | 95.9(2) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Cm011 | S2 | C2 | C1 | -1.2(2) | Na4B | N11 | C17 | C20 | -46(5) | |
| Cm011 | S2 | C2 | C4 | -178.00(15) | C15 | C13 | C14 | S8 | -178.4(2) | |
| Cm011 | S1 | C1 | C2 | -1.8(2) | C15 | C13 | C14 | C16 | 6.6(4) | |
| Cm011 | S1 | C1 | C3 | 178.04(16) | C5 | Na4A | N11 | Na4B | 146.7(5) | |
| Cm012 | S8 | C14 | C13 | 32.3(2) | C5 | Na4A | N11 | N9 | -49.2(14) | |
| Cm012 | S8 | C14 | C16 | -152.5(2) | C5 | Na4A | N11 | C20 | -44(5) | |
| Cm013 | S5 | C9 | C10 | -17.9(2) | C5 | Na4A | N11 | C17 | -49(2) | |
| Cm013 | S5 | C9 | C11 | 166.88(17) | C6 | Na4A | N11 | Na4B | 116.5(8) | |
| Cm012 | S7 | C13 | C14 | -34.4(2) | C6 | Na4A | N11 | N9 | -79.4(14) | |
| Cm012 | S7 | C13 | C15 | 145.8(2) | C6 | Na4A | N11 | C20 | -74(5) | |
| Cm01 | S4 | C6 | C8 | 168.76(18) | C6 | Na4A | N11 | C17 | -79(2) | |
| Cm01 | S4 | C6 | C5 | -12.9(3) | N013 | C18 | C22 | C23 | -23(4) | |
| Cm01 | S4 | C6 | Na4A | -76.11(13) | N013 | C18 | C22 | C25 | -46(5) | |
| Cm013 | S6 | C10 | C9 | 22.1(2) | N013 | C18 | C23 | C22 | 168(2) | |
| Cm013 | S6 | C10 | C12 | -160.75(16) | N013 | C18 | C23 | C25 | -166.2(19) | |
| Cm01 | S3 | C5 | C6 | 12.1(3) | N013 | C23 | C25 | C22 | -127(9) | |
| Cm01 | S3 | C5 | C7 | -169.0(2) | C7 | C5 | C6 | S4 | -178.6(2) | |
| Cm01 | S3 | C5 | Na4A | 73.52(10) | C7 | C5 | C6 | C8 | -0.4(4) | |
| Cm01 | Na1A | Na1B | S21 | 36.9(4) | C7 | C5 | C6 | Na4A | -116.3(3) | |
| Cm01 | Na1A | Na1B | S53 | -44.0(3) | Na4A | S4 | C6 | C8 | -115.1(2) | |
| Cm01 | Na1A | Na1B | S63 | -37.6(15) | Na4A | S4 | C6 | C5 | 63.2(3) | |
| Cm01 | Na1A | Na1B | N1 | 127.7(5) | Na4A | S3 | C5 | C6 | -61.4(3) | |
| Cm01 | Na1A | Na1B | N6 | -135.7(5) | Na4A | S3 | C5 | C7 | 117.5(3) | |
| Cm01 | Na4A | N11 | Na4B | -117.0(9) | Na4A | C5 | C6 | S4 | -62.3(2) | |
| Cm01 | Na4A | N11 | N9 | 47.1(18) | Na4A | C5 | C6 | C8 | 115.9(3) | |
| Cm01 | Na4A | N11 | C20 | 52(5) | Na4A | N11 | N9 | C20 | 178.3(13) | |
| Cm01 | Na4A | N11 | C17 | 47(2) | Na4A | N11 | N9 | C17 | 179.9(9) | |
| S21 | Na1A | Na1B | Cm01 | -36.9(4) | Na4A | N11 | C20 | N9 | -6(5) | |
| S21 | Na1A | Na1B | S53 | -80.96(12) | Na4A | N11 | C20 | C17 | -11(7) | |
| S21 | Na1A | Na1B | S63 | -74.5(18) | Na4A | N11 | C17 | C27 | -179.9(15) | |
| S21 | Na1A | Na1B | N1 | 90.80(10) | Na4A | N11 | C17 | N9 | -0.2(18) | |
| S21 | Na1A | Na1B | N6 | -172.63(12) | Na4A | N11 | C17 | C20 | 174(4) | |
| S1 | C1 | C2 | S2 | 2.3(3) | Na4A | N9 | C20 | C27 | 178.7(6) | |
| S1 | C1 | C2 | C4 | 178.97(18) | Na4A | N9 | C20 | N11 | 1.1(9) | |
| S53 | Na1A | Na1B | Cm01 | 44.0(3) | Na4A | N9 | C20 | C17 | 178.9(11) | |
| S53 | Na1A | Na1B | S21 | 80.96(12) | Na4A | N9 | C17 | N11 | 0.1(12) | |
| S53 | Na1A | Na1B | S63 | 6.5(17) | Na4A | N9 | C17 | C20 | -2(2) | |
| S53 | Na1A | Na1B | N1 | 171.76(18) | Na4A | C20 | C17 | C27 | -178.3(8) | |
| S53 | Na1A | Na1B | N6 | -91.67(16) | Na4A | C20 | C17 | N11 | -2.5(18) | |
| S7 | C13 | C14 | S8 | 1.8(3) | Na4A | C20 | C17 | N9 | 1.4(15) | |
| S7 | C13 | C14 | C16 | -173.2(2) | C017 | Na4B | Na4A | Cm01 | -46.9(4) | |
| S4 | Na4B | Na4A | Cm01 | -42.33(7) | C017 | Na4B | Na4A | S4 | -4.6(4) | |
| S4 | Na4B | Na4A | S3 | -22.2(4) | C017 | Na4B | Na4A | S3 | -26.8(7) | |
| S4 | Na4B | Na4A | C5 | 25.9(2) | C017 | Na4B | Na4A | C5 | 21.3(6) | |
| S4 | Na4B | Na4A | C6 | 25.50(11) | C017 | Na4B | Na4A | C6 | 20.9(5) | |
| S4 | Na4B | Na4A | N01F | 86.9(2) | C017 | Na4B | Na4A | N01F | 82.3(4) | |
| S4 | Na4B | Na4A | N11 | 167.9(4) | C017 | Na4B | Na4A | N11 | 163.2(5) | |
| S4 | Na4B | Na4A | N9 | 174.6(4) | C017 | Na4B | Na4A | N9 | 170.0(4) | |
| S4 | Na4B | Na4A | C20 | 168.9(3) | C017 | Na4B | Na4A | C20 | 164.3(4) | |
| S4 | Na4A | N11 | Na4B | 65(2) | C01E | N17 | N33 | Na2 | 139.6(3) | |
| S4 | Na4A | N11 | N9 | -131(2) | C01E | N17 | N33 | Na4B | -164.6(16) | |
| S4 | Na4A | N11 | C20 | -126(4) | N01F | Na4B | Na4A | Cm01 | -129.2(2) | |
| S4 | Na4A | N11 | C17 | -131(2) | N01F | Na4B | Na4A | S4 | -86.9(2) | |
| S6 | C10 | C9 | S5 | -3.1(3) | N01F | Na4B | Na4A | S3 | -109.1(4) | |
| S6 | C10 | C9 | C11 | 172.01(19) | N01F | Na4B | Na4A | C5 | -61.0(4) | |
| S63 | Na4B | Na4A | Cm01 | 39.34(8) | N01F | Na4B | Na4A | C6 | -61.4(3) | |
| S63 | Na4B | Na4A | S4 | 81.67(7) | N01F | Na4B | Na4A | N11 | 81.0(5) | |
| S63 | Na4B | Na4A | S3 | 59.4(4) | N01F | Na4B | Na4A | N9 | 87.7(4) | |
| S63 | Na4B | Na4A | C5 | 107.5(3) | N01F | Na4B | Na4A | C20 | 82.1(3) | |
| S63 | Na4B | Na4A | C6 | 107.17(14) | N01F | Na4A | N11 | Na4B | 51.6(3) | |
| S63 | Na4B | Na4A | N01F | 168.6(2) | N01F | Na4A | N11 | N9 | -144.3(13) | |
| S63 | Na4B | Na4A | N11 | -110.5(4) | N01F | Na4A | N11 | C20 | -139(5) | |
| S63 | Na4B | Na4A | N9 | -103.7(4) | N01F | Na4A | N11 | C17 | -144.2(19) | |
| S63 | Na4B | Na4A | C20 | -109.4(2) | C19 | C01E | N17 | Na2 | -87.5(3) | |
| S3 | C5 | C6 | S4 | 0.3(4) | C19 | C01E | N17 | Na24 | 92.5(3) | |
| S3 | C5 | C6 | C8 | 178.6(2) | C194 | C01E | N17 | Na24 | -87.5(3) | |
| S3 | C5 | C6 | Na4A | 62.6(2) | C194 | C01E | N17 | Na2 | 92.5(3) | |
| S3 | Na4A | N11 | Na4B | -173.6(4) | C194 | C01E | N17 | N33 | 26.9(7) | |
| S3 | Na4A | N11 | N9 | -9.5(14) | C19 | C01E | N17 | N33 | -153.1(7) | |
| S3 | Na4A | N11 | C20 | -5(5) | C194 | C01E | N33 | Na2 | 166.7(8) | |
| S3 | Na4A | N11 | C17 | -9(2) | C19 | C01E | N33 | Na2 | 31(2) | |
| Na23 | S6 | C10 | C9 | -143.09(18) | C19 | C01E | N33 | Na4B | -132(2) | |
| Na23 | S6 | C10 | C12 | 34.0(2) | C194 | C01E | N33 | Na4B | 3.0(18) | |
| Na24 | N00Q | C017 | Na4B | 115.9(3) | C194 | C01E | N33 | N17 | -152.4(7) | |
| Na2 | N00Q | C017 | Na4B | -90.8(12) | C19 | C01E | N33 | N17 | 72.3(19) | |
| Na2 | Na4B | Na4A | Cm01 | 46.3(3) | N17 | C01E | N33 | Na2 | -40.9(3) | |
| Na2 | Na4B | Na4A | S4 | 88.6(2) | N17 | C01E | N33 | Na4B | 155(2) | |
| Na2 | Na4B | Na4A | S3 | 66.4(5) | N33 | Na4B | Na4A | Cm01 | 107.1(4) | |
| Na2 | Na4B | Na4A | C5 | 114.5(3) | N33 | Na4B | Na4A | S4 | 149.4(4) | |
| Na2 | Na4B | Na4A | C6 | 114.14(19) | N33 | Na4B | Na4A | S3 | 127.2(5) | |
| Na2 | Na4B | Na4A | N01F | 175.5(4) | N33 | Na4B | Na4A | C5 | 175.3(4) | |
| Na2 | Na4B | Na4A | N11 | -103.5(5) | N33 | Na4B | Na4A | C6 | 174.9(4) | |
| Na2 | Na4B | Na4A | N9 | -96.8(4) | N33 | Na4B | Na4A | N01F | -123.7(5) | |
| Na2 | Na4B | Na4A | C20 | -102.4(3) | N33 | Na4B | Na4A | N11 | -42.7(6) | |
| Na24 | N17 | N33 | Na2 | -89.3(7) | N33 | Na4B | Na4A | N9 | -36.0(6) | |
| Na2 | N17 | N33 | Na4B | 55.9(13) | N33 | Na4B | Na4A | C20 | -41.7(5) | |
| Na24 | N17 | N33 | Na4B | -33.4(18) | N33 | C01E | N17 | Na2 | 65.6(7) | |
| Na2 | N17 | N33 | C01E | -139.6(3) | N33 | C01E | N17 | Na24 | -114.4(7) | |
| Na24 | N17 | N33 | C01E | 131.1(5) | C27 | C20 | C17 | N11 | 176(2) | |
| Na31 | S1 | C1 | C2 | -98.8(2) | C27 | C20 | C17 | N9 | 180(100) | |
| Na31 | S1 | C1 | C3 | 81.10(19) | N11 | Na4B | Na4A | Cm01 | 149.8(4) | |
| Na32 | S8 | C14 | C13 | 140.11(19) | N11 | Na4B | Na4A | S4 | -167.9(4) | |
| Na32 | S8 | C14 | C16 | -44.7(3) | N11 | Na4B | Na4A | S3 | 169.9(6) | |
| Na3 | S4 | C6 | C8 | 67.2(2) | N11 | Na4B | Na4A | C5 | -142.0(5) | |
| Na3 | S4 | C6 | C5 | -114.5(2) | N11 | Na4B | Na4A | C6 | -142.4(5) | |
| Na3 | S4 | C6 | Na4A | -177.65(12) | N11 | Na4B | Na4A | N01F | -81.0(5) | |
| Na3 | N013 | C18 | C22 | 175(4) | N11 | Na4B | Na4A | N9 | 6.7(5) | |
| Na3 | N013 | C18 | C23 | 150(6) | N11 | Na4B | Na4A | C20 | 1.1(5) | |
| Na3 | N013 | C23 | C18 | -172(2) | N11 | N9 | C20 | Na4A | -1.1(9) | |
| Na3 | N013 | C23 | C22 | 174.7(16) | N11 | N9 | C20 | C27 | 177.6(13) | |
| Na3 | N013 | C23 | C25 | -66(9) | N11 | N9 | C20 | C17 | 177.8(16) | |
| Na55 | S8 | C14 | C13 | -53.9(2) | N11 | N9 | C17 | C20 | -2.3(17) | |
| Na55 | S8 | C14 | C16 | 121.3(2) | N11 | C20 | C17 | C27 | -176(2) | |
| Na55 | S7 | C13 | C14 | 48.8(2) | N11 | C20 | C17 | N9 | 4(3) | |
| Na55 | S7 | C13 | C15 | -131.1(2) | N9 | Na4A | N11 | Na4B | -164.1(12) | |
| Na56 | S3 | C5 | C6 | 96.5(3) | N9 | Na4A | N11 | C20 | 5(4) | |
| Na56 | S3 | C5 | C7 | -84.6(3) | N9 | Na4A | N11 | C17 | 0.1(12) | |
| Na56 | S3 | C5 | Na4A | 157.91(9) | N9 | N11 | C20 | Na4A | 6(5) | |
| Na1A1 | S2 | C2 | C1 | -97.0(2) | N9 | N11 | C20 | C17 | -5(3) | |
| Na1A1 | S2 | C2 | C4 | 86.23(18) | N9 | N11 | C17 | C27 | -180(100) | |
| Na1A3 | S5 | C9 | C10 | 70.3(2) | N9 | N11 | C17 | C20 | 174(4) | |
| Na1A3 | S5 | C9 | C11 | -104.93(19) | N9 | C20 | C17 | C27 | -180(100) | |
| Na1A3 | N10 | C21 | C244 | -81(2) | N9 | C20 | C17 | N11 | -4(3) | |
| Na1A3 | N10 | C21 | C24 | 99(2) | C20 | Na4A | N11 | Na4B | -169(5) | |
| Na1A7 | N10 | C21 | C244 | 99(2) | C20 | Na4A | N11 | N9 | -5(4) | |
| Na1A7 | N10 | C21 | C24 | -81(2) | C20 | Na4A | N11 | C17 | -5(3) | |
| N1 | Na1A | Na1B | Cm01 | -127.7(5) | C20 | C27 | C17 | N11 | -2.3(13) | |
| N1 | Na1A | Na1B | S21 | -90.80(10) | C20 | N11 | N9 | Na4A | -178.3(13) | |
| N1 | Na1A | Na1B | S53 | -171.76(18) | C20 | N11 | N9 | C17 | 1.6(11) | |
| N1 | Na1A | Na1B | S63 | -165.3(18) | C20 | N11 | C17 | C27 | 6(3) | |
| N1 | Na1A | Na1B | N6 | 96.57(16) | C20 | N11 | C17 | N9 | -174(4) | |
| N6 | Na1A | Na1B | Cm01 | 135.7(5) | C20 | N9 | C17 | N11 | 2.3(17) | |
| N6 | Na1A | Na1B | S21 | 172.63(12) | C17 | C27 | C20 | N9 | 0.4(17) | |
| N6 | Na1A | Na1B | S53 | 91.67(17) | C17 | N11 | N9 | Na4A | -179.9(9) | |
| N6 | Na1A | Na1B | S63 | 98.1(18) | C17 | N11 | N9 | C20 | -1.6(11) | |
| N6 | Na1A | Na1B | N1 | -96.57(16) | C17 | N11 | C20 | Na4A | 11(7) | |
| N00Q | Na4B | Na4A | Cm01 | -10.6(6) | C17 | N11 | C20 | N9 | 5(3) | |
| N00Q | Na4B | Na4A | S4 | 31.7(5) | C17 | N9 | C20 | Na4A | -178.9(11) | |
| N00Q | Na4B | Na4A | S3 | 9.5(8) | C17 | N9 | C20 | C27 | -0.2(9) | |
| N00Q | Na4B | Na4A | C5 | 57.6(7) | C17 | N9 | C20 | N11 | -177.8(16) | |
| N00Q | Na4B | Na4A | C6 | 57.2(6) | N103 | Na1A | Na1B | Cm01 | -152(3) | |
| N00Q | Na4B | Na4A | N01F | 118.6(6) | N103 | Na1A | Na1B | S21 | -115(3) | |
| N00Q | Na4B | Na4A | N11 | -160.4(6) | N103 | Na1A | Na1B | S53 | 164(3) | |
| N00Q | Na4B | Na4A | N9 | -153.7(5) | N103 | Na1A | Na1B | S63 | 170.6(15) | |
| N00Q | Na4B | Na4A | C20 | -159.3(5) | N103 | Na1A | Na1B | N1 | -24(3) | |
| C3 | C1 | C2 | S2 | -177.64(18) | N103 | Na1A | Na1B | N6 | 72(3) | |
| C3 | C1 | C2 | C4 | -0.9(3) | N10 | C21 | C24 | C244 | 180.000(6) | |
| C12 | C10 | C9 | S5 | 179.79(18) | C18 | N013 | C23 | C22 | -14(2) | |
| C12 | C10 | C9 | C11 | -5.1(3) | C18 | N013 | C23 | C25 | 106(9) | |
| Na4B | S4 | C6 | C8 | -95.1(2) | C18 | C22 | C23 | N013 | 14(3) | |
| Na4B | S4 | C6 | C5 | 83.2(3) | C18 | C22 | C23 | C25 | -153(3) | |
| Na4B | S4 | C6 | Na4A | 20.08(13) | C18 | C22 | C25 | C23 | 14.1(17) | |
| Na4B3 | S6 | C10 | C9 | 129.2(2) | C18 | C23 | C25 | C22 | -27(3) | |
| Na4B3 | S6 | C10 | C12 | -53.7(2) | C22 | C18 | C23 | N013 | -168(2) | |
| Na4B | Na4A | N11 | N9 | 164.1(12) | C22 | C18 | C23 | C25 | 26(3) | |
| Na4B | Na4A | N11 | C20 | 169(5) | C23 | N013 | C18 | C22 | 24(4) | |
| Na4B | Na4A | N11 | C17 | 164.2(19) | C23 | C18 | C22 | C25 | -23(3) | |
| Na4B | N11 | N9 | Na4A | 23.3(19) | C25 | C22 | C23 | N013 | 166.9(18) | |
| Na4B | N11 | N9 | C20 | -158(3) | C25 | C22 | C23 | C18 | 153(3) | |
| Na4B | N11 | N9 | C17 | -157(2) | Na1B1 | S2 | C2 | C1 | -86.1(2) | |
| Na4B | N11 | C20 | Na4A | 164(7) | Na1B1 | S2 | C2 | C4 | 97.2(2) | |
| Na4B | N11 | C20 | N9 | 158(3) | Na1B3 | S5 | C9 | C10 | 61.1(2) | |
| Na4B | N11 | C20 | C17 | 153(3) | Na1B3 | S5 | C9 | C11 | -114.1(2) | |
| Na4B | N11 | C17 | C27 | -40(4) | Na1B3 | S6 | C10 | C9 | -49.9(2) | |
| Na4B | N11 | C17 | N9 | 140(3) | Na1B3 | S6 | C10 | C12 | 127.2(2) |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| Na1A | 0.75 | Na4B | 0.5 | Na4A | 0.5 | ||
| C01A | 0.5 | N01F | 0.5 | C19 | 0.5 | ||
| N17 | 0.6666 | N33 | 0.3333 | C27 | 0.75 | ||
| N11 | 0.35 | N9 | 0.4 | C20 | 0.35 | ||
| C17 | 0.4 | N10 | 0.75 | C21 | 0.75 | ||
| C24 | 0.375 | C18 | 0.5 | C22 | 0.5 | ||
| C23 | 0.5 | C25 | 0.5 | N01G | 0.5 | ||
| C01B | 0.5 | Na1B | 0.25 |
Experimental
Single crystals of C27.25CmN13.79Na5S8 [Cm_mnt_2_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 [Cm_mnt_2_0m]
Crystal Data for C27.25CmN13.79125Na5S8 (M =1135.92 g/mol): monoclinic, space group C2/c (no. 15), a = 36.2631(14) Å, b = 13.4983(5) Å, c = 19.4223(8) Å, β = 108.573(2)°, V = 9011.9(6) Å3, Z = 8, T = 100.00 K, μ(MoKα) = 2.265 mm-1, Dcalc = 1.674 g/cm3, 94664 reflections measured (3.706° ≤ 2Θ ≤ 72.8°), 21956 unique (Rint = 0.0454, Rsigma = 0.0357) which were used in all calculations. The final R1 was 0.0322 (I > 2σ(I)) and wR2 was 0.0783 (all data).
Refinement model description
Number of restraints - 24, number of constraints - unknown.
Details:
1. Uiso/Uaniso restraints and constraints
Uanis(C18) ≈ Ueq, Uanis(C22) ≈ Ueq, Uanis(C25) ≈ Ueq, Uanis(C23)
≈ Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C01A) = Uanis(C01B)
2. Others
Fixed Sof: Na1A(0.75) Na4B(0.5) Na4A(0.5) C01A(0.5) N01F(0.5) C19(0.5)
N17(0.3333) N33(0.3333) C27(0.75) N11(0.35) N9(0.4) C20(0.35) C17(0.4)
N10(0.375) C21(0.375) C24(0.375) C18(0.5) C22(0.5) C23(0.5) C25(0.5) N01G(0.5)
C01B(0.5) Na1B(0.25)
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.