| Identification code | 3239 |
| Empirical formula | C96H156Cl6Fe6N6Si6 |
| Formula weight | 2110.60 |
| Temperature/K | 173.15 |
| Crystal system | monoclinic |
| Space group | P21 |
| a/Å | 13.7887(10) |
| b/Å | 26.7489(19) |
| c/Å | 15.0402(18) |
| α/° | 90.0 |
| β/° | 101.546(9) |
| γ/° | 90.0 |
| Volume/Å3 | 5435.1(8) |
| Z | 2 |
| ρcalcg/cm3 | 1.290 |
| μ/mm‑1 | 1.037 |
| F(000) | 2232.0 |
| Crystal size/mm3 | 0.1 × 0.02 × 0.01 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.732 to 52 |
| Index ranges | -16 ≤ h ≤ 17, -32 ≤ k ≤ 32, -18 ≤ l ≤ 16 |
| Reflections collected | 44583 |
| Independent reflections | 21323 [Rint = 0.0984, Rsigma = 0.1960] |
| Data/restraints/parameters | 21323/13/1121 |
| Goodness-of-fit on F2 | 1.009 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0765, wR2 = 0.1133 |
| Final R indexes [all data] | R1 = 0.1572, wR2 = 0.1450 |
| Largest diff. peak/hole / e Å-3 | 1.37/-0.49 |
| Flack parameter | 0.011(14) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Fe1 | 8200.9(12) | 8303.5(6) | 7813.4(14) | 29.8(5) |
| Si1 | 10284(2) | 7609.8(13) | 8747(3) | 33.7(10) |
| N1 | 8785(8) | 7228(3) | 5790(8) | 39(3) |
| C1 | 8969(8) | 7639(4) | 8127(9) | 27(3) |
| C2 | 8526(8) | 7684(4) | 7163(9) | 24(3) |
| C3 | 7495(9) | 7726(4) | 7080(10) | 34(4) |
| C4 | 7269(9) | 7724(4) | 7961(10) | 35(4) |
| C5 | 8144(9) | 7676(4) | 8579(10) | 34(3) |
| C6 | 9054(14) | 8882(5) | 8375(15) | 71(6) |
| C7 | 9011(12) | 8891(5) | 7462(14) | 50(5) |
| C8 | 8044(12) | 8936(5) | 7027(11) | 50(4) |
| C9 | 7437(11) | 8964(5) | 7638(15) | 59(6) |
| C10 | 8058(19) | 8933(6) | 8529(14) | 81(7) |
| C11 | 10320(10) | 7816(5) | 9940(9) | 51(4) |
| C12 | 11129(9) | 8000(5) | 8220(11) | 55(5) |
| C13 | 10745(10) | 6951(5) | 8772(11) | 62(5) |
| C14 | 9052(9) | 7682(4) | 6391(9) | 33(3) |
| C15 | 9162(11) | 6752(5) | 6282(11) | 62(5) |
| C16 | 9156(9) | 7284(5) | 4947(9) | 41(4) |
| Fe2 | 5876.3(12) | 5852.3(6) | 7907.8(13) | 25.4(4) |
| Si2 | 4020(3) | 6597.0(14) | 8495(4) | 48.2(13) |
| N2 | 4608(7) | 6867(3) | 5678(8) | 32(3) |
| C17 | 5186(9) | 6515(4) | 8052(10) | 30(3) |
| C18 | 5359(8) | 6444(4) | 7143(10) | 27(3) |
| C19 | 6393(9) | 6393(4) | 7181(10) | 30(3) |
| C20 | 6867(9) | 6438(4) | 8109(9) | 26(3) |
| C21 | 6129(10) | 6508(4) | 8623(10) | 32(3) |
| C22 | 4912(9) | 5278(4) | 7969(12) | 39(4) |
| C23 | 5345(11) | 5224(4) | 7220(10) | 42(4) |
| C24 | 6369(10) | 5182(4) | 7542(11) | 39(4) |
| C25 | 6567(10) | 5212(5) | 8483(11) | 43(4) |
| C26 | 5646(11) | 5281(4) | 8742(10) | 42(4) |
| C27 | 4301(12) | 6350(6) | 9694(12) | 86(7) |
| C28 | 2911(10) | 6281(6) | 7786(14) | 90(8) |
| C29 | 3711(10) | 7267(5) | 8506(12) | 61(5) |
| C30 | 4598(9) | 6410(4) | 6280(10) | 35(3) |
| C31 | 4387(9) | 7338(4) | 6128(10) | 36(4) |
| C32 | 3940(10) | 6787(5) | 4793(11) | 52(4) |
| Fe3 | 5557.8(12) | 4174.5(6) | 2195.9(13) | 26.4(5) |
| Si3 | 7447(3) | 4950.7(14) | 1693(3) | 36.1(10) |
| N3 | 6228(7) | 5370(3) | 4232(7) | 27(3) |
| C33 | 6218(8) | 4845(4) | 2002(9) | 29(3) |
| C34 | 5887(8) | 4837(4) | 2863(9) | 23(3) |
| C35 | 4849(8) | 4750(4) | 2682(9) | 27(3) |
| C36 | 4507(8) | 4710(4) | 1739(10) | 32(4) |
| C37 | 5342(9) | 4773(4) | 1331(10) | 32(3) |
| C38 | 6638(9) | 3639(5) | 2322(11) | 38(4) |
| C39 | 6136(10) | 3605(4) | 3055(10) | 36(3) |
| C40 | 5119(10) | 3510(4) | 2686(9) | 32(3) |
| C41 | 4984(10) | 3498(4) | 1726(10) | 36(4) |
| C42 | 5943(10) | 3576(4) | 1508(10) | 40(4) |
| C43 | 7621(9) | 4498(5) | 784(9) | 46(4) |
| C44 | 7383(11) | 5593(5) | 1159(11) | 63(5) |
| C45 | 8523(8) | 4876(5) | 2638(9) | 43(4) |
| C46 | 6480(8) | 4899(4) | 3779(9) | 27(3) |
| C47 | 6404(10) | 5820(5) | 3728(10) | 51(4) |
| C48 | 6746(9) | 5397(5) | 5207(10) | 48(4) |
| Fe4 | 1788.4(12) | 5886.7(6) | 1903.3(14) | 31.2(5) |
| Si4 | -237(3) | 6519.0(13) | 2458(3) | 36.5(10) |
| N4 | 1318(7) | 5524(4) | 4674(8) | 34(3) |
| C49 | 480(8) | 5930(4) | 2362(9) | 28(3) |
| C50 | 1232(8) | 5667(4) | 2981(10) | 30(3) |
| C51 | 1535(9) | 5249(4) | 2555(10) | 35(4) |
| C52 | 986(10) | 5244(5) | 1640(11) | 45(4) |
| C53 | 362(9) | 5653(4) | 1526(9) | 32(3) |
| C54 | 2170(10) | 6572(5) | 1482(12) | 47(4) |
| C55 | 2800(10) | 6432(6) | 2319(12) | 51(4) |
| C56 | 3277(10) | 6005(6) | 2162(13) | 58(5) |
| C57 | 2946(10) | 5848(6) | 1255(12) | 53(4) |
| C58 | 2250(10) | 6208(5) | 838(12) | 49(4) |
| C59 | -782(10) | 6743(5) | 1275(10) | 49(4) |
| C60 | -1266(9) | 6353(4) | 3046(10) | 46(4) |
| C61 | 514(9) | 7037(5) | 3080(11) | 58(5) |
| C62 | 1667(8) | 5820(5) | 3935(9) | 32(3) |
| C63 | 1493(9) | 4984(5) | 4606(10) | 48(4) |
| C64 | 1800(9) | 5715(6) | 5590(10) | 56(5) |
| Fe5 | 5980.1(11) | 3302.9(6) | 8514.3(13) | 24.0(4) |
| Si5 | 3812(2) | 2565.9(13) | 7987(3) | 31.7(9) |
| N5 | 4152(6) | 3613(3) | 5787(7) | 25(2) |
| C65 | 4490(8) | 3186(4) | 8121(9) | 24(3) |
| C66 | 4851(8) | 3470(4) | 7460(9) | 28(3) |
| C67 | 5301(8) | 3918(4) | 7889(9) | 26(3) |
| C68 | 5190(9) | 3907(4) | 8808(11) | 38(4) |
| C69 | 4705(8) | 3458(4) | 8952(9) | 30(3) |
| C70 | 6698(8) | 2641(5) | 8865(10) | 34(3) |
| C71 | 6907(9) | 2821(5) | 8049(10) | 38(4) |
| C72 | 7373(8) | 3302(5) | 8204(10) | 38(4) |
| C73 | 7417(9) | 3404(5) | 9134(11) | 43(4) |
| C74 | 6998(9) | 3001(5) | 9550(10) | 39(4) |
| C75 | 3609(10) | 2383(5) | 9146(10) | 52(4) |
| C76 | 2609(9) | 2654(5) | 7178(10) | 47(4) |
| C77 | 4498(9) | 2052(4) | 7567(10) | 47(4) |
| C78 | 4875(8) | 3343(4) | 6513(8) | 24(3) |
| C79 | 4279(8) | 4167(4) | 5837(9) | 29(3) |
| C80 | 4258(9) | 3422(4) | 4896(8) | 35(3) |
| Fe6 | -344.2(12) | 5026.0(6) | 8191.7(13) | 28.1(5) |
| Si6 | 1779(2) | 4262.6(14) | 8481(3) | 35.8(10) |
| N6 | -761(7) | 3937(4) | 5965(7) | 31(3) |
| C81 | 421(9) | 4364(4) | 8248(10) | 29(3) |
| C82 | -350(8) | 4397(4) | 7429(9) | 21(3) |
| C83 | -1286(8) | 4461(4) | 7659(9) | 24(3) |
| C84 | -1155(9) | 4462(4) | 8614(10) | 33(4) |
| C85 | -111(9) | 4404(4) | 8975(10) | 34(3) |
| C86 | 655(10) | 5592(4) | 8145(10) | 37(4) |
| C87 | -167(10) | 5629(4) | 7406(9) | 33(3) |
| C88 | -1023(10) | 5687(4) | 7775(11) | 38(4) |
| C89 | -750(9) | 5676(4) | 8744(11) | 42(4) |
| C90 | 308(10) | 5612(4) | 8959(10) | 37(4) |
| C91 | 2390(8) | 4673(5) | 9453(9) | 39(4) |
| C92 | 2361(9) | 4414(6) | 7488(10) | 61(5) |
| C93 | 1973(10) | 3593(5) | 8841(12) | 66(5) |
| C94 | -200(8) | 4371(4) | 6472(9) | 28(3) |
| C95 | -395(9) | 3448(4) | 6402(10) | 39(4) |
| C96 | -702(9) | 3956(5) | 4966(9) | 44(4) |
| Cl1 | 6537(2) | 7043.9(12) | 4996(3) | 40.5(9) |
| Cl2 | 9220(2) | 5475.5(13) | 4954(3) | 38.5(9) |
| Cl3 | 4161(2) | 5353.6(11) | 4655(2) | 32.7(8) |
| Cl4 | 6967(2) | 3991.5(13) | 5688(3) | 43.6(10) |
| Cl5 | 1892(2) | 3634.7(12) | 5381(2) | 35.4(8) |
| Cl6A | 1754(3) | 7159(2) | 5715(5) | 61(2) |
| Cl6B | 7211(9) | 2806(4) | 5779(8) | 53(4) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Fe1 | 28.9(10) | 17.8(9) | 40.6(13) | -4.8(10) | 2.1(9) | 1.2(8) |
| Si1 | 27(2) | 32(2) | 39(3) | 10(2) | -0.8(18) | 0.3(17) |
| N1 | 43(7) | 21(6) | 49(9) | -3(6) | 3(6) | 2(5) |
| C1 | 26(7) | 19(6) | 36(9) | 7(7) | 6(6) | 2(5) |
| C2 | 30(7) | 17(6) | 22(8) | -8(6) | -1(6) | 1(5) |
| C3 | 26(7) | 21(7) | 51(11) | -3(7) | 0(7) | 0(5) |
| C4 | 24(7) | 24(7) | 55(12) | 3(7) | 1(7) | 2(6) |
| C5 | 41(8) | 24(7) | 33(9) | 0(7) | -2(7) | -10(6) |
| C6 | 77(13) | 23(9) | 89(18) | 3(11) | -40(12) | -9(9) |
| C7 | 56(11) | 17(7) | 83(15) | 0(9) | 28(11) | -5(7) |
| C8 | 68(11) | 29(8) | 45(11) | -5(8) | -5(9) | -2(8) |
| C9 | 39(9) | 17(7) | 130(20) | -10(10) | 40(12) | 1(7) |
| C10 | 170(20) | 28(9) | 61(16) | -21(10) | 65(16) | -20(12) |
| C11 | 63(10) | 52(9) | 32(10) | 7(8) | -1(8) | -5(8) |
| C12 | 31(8) | 66(11) | 65(13) | 31(10) | 0(8) | -1(7) |
| C13 | 44(9) | 41(9) | 92(16) | -3(10) | -7(9) | 16(7) |
| C14 | 42(8) | 21(7) | 32(9) | -5(7) | 1(7) | -4(6) |
| C15 | 87(12) | 31(8) | 59(13) | -18(9) | -3(10) | 8(8) |
| C16 | 54(9) | 43(9) | 29(10) | -4(7) | 20(8) | 5(7) |
| Fe2 | 27.6(10) | 18.9(9) | 29.3(12) | 0.5(9) | 4.8(9) | 0.5(8) |
| Si2 | 38(2) | 32(2) | 84(4) | -19(2) | 34(3) | -5.8(18) |
| N2 | 34(6) | 27(6) | 29(7) | 2(6) | -9(5) | -2(5) |
| C17 | 26(7) | 18(7) | 46(10) | -8(7) | 6(7) | -3(6) |
| C18 | 27(7) | 15(6) | 37(10) | -1(6) | 2(7) | 7(5) |
| C19 | 41(8) | 18(7) | 33(10) | 6(7) | 12(7) | 0(6) |
| C20 | 23(7) | 14(6) | 41(10) | -4(6) | 10(7) | 2(5) |
| C21 | 58(9) | 15(6) | 27(9) | -7(6) | 18(8) | -4(6) |
| C22 | 25(7) | 16(6) | 75(10) | 9(7) | 6(7) | -7(5) |
| C23 | 82(11) | 8(6) | 27(9) | 9(6) | -12(8) | -14(7) |
| C24 | 41(9) | 23(7) | 57(12) | 4(8) | 19(8) | 11(6) |
| C25 | 52(9) | 32(8) | 37(11) | 8(8) | -14(8) | 15(7) |
| C26 | 76(11) | 27(8) | 28(10) | 12(7) | 21(9) | -1(8) |
| C27 | 102(14) | 91(14) | 87(17) | 24(12) | 69(13) | 14(11) |
| C28 | 35(9) | 77(12) | 170(20) | -65(14) | 39(12) | -11(8) |
| C29 | 42(9) | 54(10) | 96(16) | -23(10) | 30(10) | 11(8) |
| C30 | 47(8) | 17(7) | 40(10) | 4(7) | 3(7) | 1(6) |
| C31 | 43(8) | 8(6) | 51(11) | 1(6) | -6(7) | 7(6) |
| C32 | 55(9) | 33(8) | 63(13) | 12(9) | -2(9) | -2(7) |
| Fe3 | 33.1(10) | 19.2(9) | 27.5(12) | -1.5(9) | 7.8(9) | -0.8(8) |
| Si3 | 38(2) | 44(2) | 27(3) | -4(2) | 9.6(19) | -15.1(19) |
| N3 | 34(6) | 26(6) | 28(7) | -8(5) | 20(5) | -9(5) |
| C33 | 27(7) | 22(7) | 36(10) | 2(7) | 2(7) | -4(5) |
| C34 | 30(7) | 16(6) | 22(8) | 1(6) | 6(6) | 4(5) |
| C35 | 32(7) | 24(7) | 27(9) | -3(7) | 6(6) | -5(6) |
| C36 | 24(7) | 22(7) | 50(11) | -3(7) | 3(7) | 0(6) |
| C37 | 41(8) | 25(7) | 29(9) | 3(7) | 3(7) | -5(6) |
| C38 | 30(8) | 31(8) | 52(11) | 0(8) | 9(8) | 8(6) |
| C39 | 56(9) | 13(6) | 36(10) | 1(7) | 2(8) | -1(6) |
| C40 | 55(9) | 16(6) | 30(9) | -4(6) | 21(7) | -11(6) |
| C41 | 45(8) | 16(7) | 45(11) | -7(7) | 6(8) | 0(6) |
| C42 | 64(10) | 26(8) | 37(10) | -1(7) | 25(9) | 4(7) |
| C43 | 41(8) | 71(11) | 32(10) | -16(8) | 20(7) | -17(7) |
| C44 | 76(11) | 54(10) | 57(13) | 16(9) | 7(9) | -36(8) |
| C45 | 32(7) | 71(10) | 28(9) | -3(8) | 8(7) | -21(7) |
| C46 | 31(7) | 22(7) | 28(9) | -2(6) | 12(6) | -5(6) |
| C47 | 75(10) | 25(7) | 59(12) | 4(8) | 27(9) | 1(8) |
| C48 | 26(7) | 66(11) | 54(12) | -8(9) | 13(8) | 3(7) |
| Fe4 | 30.4(10) | 22.8(10) | 42.8(14) | 5.9(10) | 12.6(10) | 1.1(8) |
| Si4 | 33(2) | 28(2) | 49(3) | -2(2) | 10(2) | 2.6(17) |
| N4 | 25(6) | 45(7) | 32(8) | 1(6) | 6(5) | 2(5) |
| C49 | 18(6) | 25(7) | 42(10) | -8(7) | 10(6) | -4(5) |
| C50 | 23(7) | 26(7) | 41(10) | -2(7) | 8(7) | -6(6) |
| C51 | 47(9) | 25(7) | 40(10) | 12(7) | 27(8) | 11(6) |
| C52 | 47(9) | 37(9) | 60(13) | -8(8) | 31(9) | -3(7) |
| C53 | 33(7) | 34(8) | 29(9) | -4(7) | 3(7) | -7(6) |
| C54 | 40(9) | 37(9) | 62(13) | 14(9) | 9(9) | -2(7) |
| C55 | 44(10) | 54(10) | 54(13) | 4(9) | 7(9) | -31(8) |
| C56 | 22(8) | 65(12) | 88(16) | 41(11) | 13(9) | 2(8) |
| C57 | 45(9) | 46(9) | 73(14) | 19(10) | 24(9) | 4(8) |
| C58 | 41(9) | 54(10) | 55(12) | 6(9) | 17(8) | -7(8) |
| C59 | 54(9) | 37(8) | 58(12) | 6(8) | 17(9) | 8(7) |
| C60 | 48(9) | 28(7) | 65(13) | 0(8) | 19(8) | 11(6) |
| C61 | 41(8) | 38(8) | 96(15) | -19(9) | 18(9) | 0(7) |
| C62 | 32(7) | 24(7) | 38(9) | 8(7) | 3(6) | -8(6) |
| C63 | 50(8) | 38(8) | 64(12) | 18(9) | 27(8) | 7(7) |
| C64 | 36(8) | 91(13) | 37(11) | -2(10) | 1(8) | 12(8) |
| Fe5 | 23.1(9) | 18.1(9) | 29.0(12) | -0.6(9) | 0.7(8) | 1.2(8) |
| Si5 | 31(2) | 26(2) | 35(3) | 4.4(19) | 0.7(18) | -8.4(17) |
| N5 | 22(5) | 20(5) | 33(7) | 3(5) | 8(5) | 2(4) |
| C65 | 21(6) | 21(7) | 29(9) | -2(6) | 6(6) | 1(5) |
| C66 | 29(7) | 22(7) | 33(9) | -5(6) | 6(6) | 2(5) |
| C67 | 21(7) | 21(7) | 33(9) | -1(6) | -1(6) | 1(5) |
| C68 | 37(8) | 15(7) | 60(12) | -6(7) | 5(8) | 5(6) |
| C69 | 25(7) | 29(7) | 37(9) | 7(7) | 9(6) | 4(5) |
| C70 | 28(7) | 30(8) | 43(10) | 4(8) | 2(7) | 7(6) |
| C71 | 44(8) | 38(8) | 25(9) | -2(7) | -7(7) | 13(7) |
| C72 | 15(6) | 43(8) | 58(11) | 15(9) | 13(7) | 8(6) |
| C73 | 35(8) | 30(8) | 60(12) | -4(8) | 0(8) | 6(6) |
| C74 | 37(8) | 44(9) | 35(10) | 7(8) | 6(7) | 17(7) |
| C75 | 60(10) | 55(10) | 43(11) | 4(8) | 14(8) | -9(8) |
| C76 | 49(9) | 44(9) | 41(11) | -15(8) | -5(7) | -19(7) |
| C77 | 58(9) | 26(7) | 51(11) | -15(8) | -2(8) | -9(7) |
| C78 | 25(6) | 14(6) | 31(8) | 8(6) | 3(6) | 1(5) |
| C79 | 37(7) | 18(6) | 27(8) | 6(6) | -3(6) | -3(6) |
| C80 | 40(8) | 39(8) | 25(9) | 4(7) | 7(7) | 5(6) |
| Fe6 | 30.8(10) | 21.6(9) | 33.8(13) | 1.8(9) | 10.9(9) | -0.2(8) |
| Si6 | 29(2) | 42(2) | 34(3) | -4(2) | 1.6(19) | 6.4(18) |
| N6 | 22(5) | 40(7) | 28(7) | -5(6) | -4(5) | -3(5) |
| C81 | 35(7) | 16(6) | 35(10) | -1(6) | 5(7) | 12(6) |
| C82 | 36(7) | 14(6) | 17(8) | 3(6) | 12(6) | -5(5) |
| C83 | 19(6) | 21(7) | 31(9) | 3(6) | 2(6) | 0(5) |
| C84 | 36(8) | 22(7) | 46(11) | 6(7) | 19(7) | 9(6) |
| C85 | 42(8) | 32(8) | 27(9) | 7(7) | 2(7) | 9(6) |
| C86 | 38(8) | 21(7) | 52(12) | 5(7) | 9(8) | -5(6) |
| C87 | 58(9) | 20(7) | 21(9) | 5(6) | 6(7) | -5(6) |
| C88 | 35(8) | 27(8) | 50(11) | 3(8) | 4(8) | 9(6) |
| C89 | 34(8) | 36(8) | 59(12) | -4(8) | 19(8) | 2(6) |
| C90 | 56(9) | 18(7) | 37(10) | -6(7) | 9(8) | -10(6) |
| C91 | 39(7) | 38(8) | 37(10) | 7(7) | -1(7) | 9(6) |
| C92 | 23(7) | 114(14) | 46(12) | -16(10) | 8(8) | -8(8) |
| C93 | 54(10) | 55(10) | 83(15) | -14(10) | -3(9) | 28(8) |
| C94 | 22(6) | 19(6) | 40(10) | 7(6) | -1(6) | 3(5) |
| C95 | 34(7) | 31(8) | 52(11) | -1(7) | 9(7) | 2(6) |
| C96 | 36(8) | 65(10) | 24(9) | -2(8) | -9(7) | 4(7) |
| Cl1 | 44(2) | 40(2) | 37(2) | -6.8(18) | 6.0(17) | -5.4(16) |
| Cl2 | 26.7(16) | 53(2) | 37(2) | 6.4(18) | 8.2(15) | 1.4(15) |
| Cl3 | 26.1(16) | 32.6(18) | 41(2) | -1.9(17) | 11.8(16) | 1.6(14) |
| Cl4 | 27.3(18) | 53(2) | 49(3) | 13(2) | 5.0(17) | -0.8(16) |
| Cl5 | 27.1(17) | 37.6(18) | 41(2) | -2.8(18) | 4.7(16) | -0.1(14) |
| Cl6A | 10(3) | 82(5) | 88(6) | -8(4) | 0(3) | 0(3) |
| Cl6B | 77(9) | 41(7) | 44(9) | -21(6) | 19(7) | -27(6) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Fe1 | C1 | 2.075(11) | Fe4 | C49 | 2.060(11) | |
| Fe1 | C2 | 2.020(11) | Fe4 | C50 | 2.015(13) | |
| Fe1 | C3 | 2.030(12) | Fe4 | C51 | 2.032(12) | |
| Fe1 | C4 | 2.055(12) | Fe4 | C52 | 2.040(13) | |
| Fe1 | C5 | 2.045(12) | Fe4 | C53 | 2.033(12) | |
| Fe1 | C6 | 2.024(15) | Fe4 | C54 | 2.042(13) | |
| Fe1 | C7 | 2.056(13) | Fe4 | C55 | 2.029(13) | |
| Fe1 | C8 | 2.050(14) | Fe4 | C56 | 2.036(13) | |
| Fe1 | C9 | 2.048(13) | Fe4 | C57 | 2.032(14) | |
| Fe1 | C10 | 2.028(15) | Fe4 | C58 | 2.030(14) | |
| Si1 | C1 | 1.868(12) | Si4 | C49 | 1.881(12) | |
| Si1 | C11 | 1.868(14) | Si4 | C59 | 1.885(15) | |
| Si1 | C12 | 1.856(13) | Si4 | C60 | 1.870(12) | |
| Si1 | C13 | 1.870(12) | Si4 | C61 | 1.865(13) | |
| N1 | C14 | 1.514(14) | N4 | C62 | 1.519(14) | |
| N1 | C15 | 1.511(15) | N4 | C63 | 1.472(15) | |
| N1 | C16 | 1.466(15) | N4 | C64 | 1.494(16) | |
| C1 | C2 | 1.462(17) | C49 | C50 | 1.432(16) | |
| C1 | C5 | 1.440(16) | C49 | C53 | 1.440(16) | |
| C2 | C3 | 1.406(15) | C50 | C51 | 1.394(16) | |
| C2 | C14 | 1.487(16) | C50 | C62 | 1.496(17) | |
| C3 | C4 | 1.421(18) | C51 | C52 | 1.432(19) | |
| C4 | C5 | 1.373(17) | C52 | C53 | 1.383(16) | |
| C6 | C7 | 1.36(2) | C54 | C55 | 1.43(2) | |
| C6 | C10 | 1.44(2) | C54 | C58 | 1.392(19) | |
| C7 | C8 | 1.368(19) | C55 | C56 | 1.363(19) | |
| C8 | C9 | 1.36(2) | C56 | C57 | 1.41(2) | |
| C9 | C10 | 1.44(2) | C57 | C58 | 1.416(18) | |
| Fe2 | C17 | 2.044(12) | Fe5 | C65 | 2.045(11) | |
| Fe2 | C18 | 2.003(12) | Fe5 | C66 | 2.037(13) | |
| Fe2 | C19 | 2.027(12) | Fe5 | C67 | 2.029(12) | |
| Fe2 | C20 | 2.061(11) | Fe5 | C68 | 2.047(12) | |
| Fe2 | C21 | 2.051(12) | Fe5 | C69 | 2.039(11) | |
| Fe2 | C22 | 2.046(12) | Fe5 | C70 | 2.046(12) | |
| Fe2 | C23 | 2.033(12) | Fe5 | C71 | 2.036(12) | |
| Fe2 | C24 | 2.031(12) | Fe5 | C72 | 2.066(11) | |
| Fe2 | C25 | 2.064(12) | Fe5 | C73 | 2.031(13) | |
| Fe2 | C26 | 2.041(12) | Fe5 | C74 | 2.043(13) | |
| Si2 | C17 | 1.872(13) | Si5 | C65 | 1.894(12) | |
| Si2 | C27 | 1.885(18) | Si5 | C75 | 1.884(14) | |
| Si2 | C28 | 1.882(16) | Si5 | C76 | 1.865(13) | |
| Si2 | C29 | 1.842(13) | Si5 | C77 | 1.850(12) | |
| N2 | C30 | 1.523(14) | N5 | C78 | 1.507(14) | |
| N2 | C31 | 1.491(14) | N5 | C79 | 1.491(13) | |
| N2 | C32 | 1.475(17) | N5 | C80 | 1.470(14) | |
| C17 | C18 | 1.447(18) | C65 | C66 | 1.419(16) | |
| C17 | C21 | 1.408(18) | C65 | C69 | 1.425(16) | |
| C18 | C19 | 1.422(15) | C66 | C67 | 1.440(15) | |
| C18 | C30 | 1.499(17) | C66 | C78 | 1.472(16) | |
| C19 | C20 | 1.423(17) | C67 | C68 | 1.422(17) | |
| C20 | C21 | 1.408(15) | C68 | C69 | 1.414(15) | |
| C22 | C23 | 1.384(18) | C70 | C71 | 1.402(17) | |
| C22 | C26 | 1.380(19) | C70 | C74 | 1.410(17) | |
| C23 | C24 | 1.403(17) | C71 | C72 | 1.436(17) | |
| C24 | C25 | 1.390(18) | C72 | C73 | 1.414(18) | |
| C25 | C26 | 1.413(17) | C73 | C74 | 1.425(17) | |
| Fe3 | C33 | 2.058(11) | Fe6 | C81 | 2.055(11) | |
| Fe3 | C34 | 2.041(12) | Fe6 | C82 | 2.035(11) | |
| Fe3 | C35 | 2.036(11) | Fe6 | C83 | 2.048(11) | |
| Fe3 | C36 | 2.056(12) | Fe6 | C84 | 2.053(12) | |
| Fe3 | C37 | 2.047(12) | Fe6 | C85 | 2.026(12) | |
| Fe3 | C38 | 2.048(12) | Fe6 | C86 | 2.057(12) | |
| Fe3 | C39 | 2.053(12) | Fe6 | C87 | 2.043(12) | |
| Fe3 | C40 | 2.061(11) | Fe6 | C88 | 2.040(12) | |
| Fe3 | C41 | 2.044(12) | Fe6 | C89 | 2.051(13) | |
| Fe3 | C42 | 2.032(12) | Fe6 | C90 | 2.045(12) | |
| Si3 | C33 | 1.866(12) | Si6 | C81 | 1.855(12) | |
| Si3 | C43 | 1.877(13) | Si6 | C91 | 1.887(13) | |
| Si3 | C44 | 1.891(13) | Si6 | C92 | 1.875(14) | |
| Si3 | C45 | 1.848(13) | Si6 | C93 | 1.876(14) | |
| N3 | C46 | 1.507(13) | N6 | C94 | 1.514(14) | |
| N3 | C47 | 1.468(14) | N6 | C95 | 1.505(14) | |
| N3 | C48 | 1.499(16) | N6 | C96 | 1.521(15) | |
| C33 | C34 | 1.456(16) | C81 | C82 | 1.459(17) | |
| C33 | C37 | 1.423(16) | C81 | C85 | 1.437(17) | |
| C34 | C35 | 1.422(15) | C82 | C83 | 1.412(15) | |
| C34 | C46 | 1.464(16) | C82 | C94 | 1.496(16) | |
| C35 | C36 | 1.407(17) | C83 | C84 | 1.411(17) | |
| C36 | C37 | 1.419(15) | C84 | C85 | 1.441(17) | |
| C38 | C39 | 1.417(17) | C86 | C87 | 1.423(17) | |
| C38 | C42 | 1.405(19) | C86 | C90 | 1.401(17) | |
| C39 | C40 | 1.424(16) | C87 | C88 | 1.411(16) | |
| C40 | C41 | 1.419(17) | C88 | C89 | 1.430(18) | |
| C41 | C42 | 1.439(17) | C89 | C90 | 1.439(17) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| C2 | Fe1 | C1 | 41.8(5) | C50 | Fe4 | C49 | 41.1(5) | |
| C2 | Fe1 | C3 | 40.6(4) | C50 | Fe4 | C51 | 40.3(4) | |
| C2 | Fe1 | C4 | 68.7(5) | C50 | Fe4 | C52 | 68.4(5) | |
| C2 | Fe1 | C5 | 68.7(5) | C50 | Fe4 | C53 | 68.4(5) | |
| C2 | Fe1 | C6 | 131.5(7) | C50 | Fe4 | C54 | 132.4(6) | |
| C2 | Fe1 | C7 | 108.5(5) | C50 | Fe4 | C55 | 108.1(6) | |
| C2 | Fe1 | C8 | 113.9(6) | C50 | Fe4 | C56 | 115.0(6) | |
| C2 | Fe1 | C9 | 143.5(7) | C50 | Fe4 | C57 | 146.4(6) | |
| C2 | Fe1 | C10 | 172.9(8) | C50 | Fe4 | C58 | 171.4(5) | |
| C3 | Fe1 | C1 | 68.8(5) | C51 | Fe4 | C49 | 68.8(5) | |
| C3 | Fe1 | C4 | 40.7(5) | C51 | Fe4 | C52 | 41.2(5) | |
| C3 | Fe1 | C5 | 67.2(5) | C51 | Fe4 | C53 | 68.1(5) | |
| C3 | Fe1 | C7 | 131.9(7) | C51 | Fe4 | C54 | 169.4(7) | |
| C3 | Fe1 | C8 | 109.3(6) | C51 | Fe4 | C56 | 107.6(6) | |
| C3 | Fe1 | C9 | 114.1(6) | C51 | Fe4 | C57 | 114.6(5) | |
| C4 | Fe1 | C1 | 68.3(4) | C52 | Fe4 | C49 | 68.6(5) | |
| C4 | Fe1 | C7 | 171.1(7) | C52 | Fe4 | C54 | 149.2(7) | |
| C5 | Fe1 | C1 | 40.9(4) | C53 | Fe4 | C49 | 41.2(5) | |
| C5 | Fe1 | C4 | 39.1(5) | C53 | Fe4 | C52 | 39.7(5) | |
| C5 | Fe1 | C7 | 148.8(6) | C53 | Fe4 | C54 | 118.9(6) | |
| C5 | Fe1 | C8 | 171.9(6) | C53 | Fe4 | C56 | 169.5(7) | |
| C5 | Fe1 | C9 | 134.8(6) | C54 | Fe4 | C49 | 110.6(5) | |
| C6 | Fe1 | C1 | 109.5(6) | C55 | Fe4 | C49 | 116.8(6) | |
| C6 | Fe1 | C3 | 169.8(8) | C55 | Fe4 | C51 | 129.0(7) | |
| C6 | Fe1 | C4 | 148.9(8) | C55 | Fe4 | C52 | 168.1(7) | |
| C6 | Fe1 | C5 | 118.5(7) | C55 | Fe4 | C53 | 150.9(6) | |
| C6 | Fe1 | C7 | 39.0(6) | C55 | Fe4 | C54 | 41.1(6) | |
| C6 | Fe1 | C8 | 66.1(6) | C55 | Fe4 | C56 | 39.2(6) | |
| C6 | Fe1 | C9 | 68.6(6) | C55 | Fe4 | C57 | 68.1(6) | |
| C6 | Fe1 | C10 | 41.8(7) | C55 | Fe4 | C58 | 68.5(6) | |
| C7 | Fe1 | C1 | 115.7(5) | C56 | Fe4 | C49 | 147.6(7) | |
| C8 | Fe1 | C1 | 145.9(6) | C56 | Fe4 | C52 | 130.9(6) | |
| C8 | Fe1 | C4 | 133.6(6) | C56 | Fe4 | C54 | 66.9(6) | |
| C8 | Fe1 | C7 | 38.9(5) | C57 | Fe4 | C49 | 171.2(6) | |
| C9 | Fe1 | C1 | 174.3(7) | C57 | Fe4 | C52 | 108.1(6) | |
| C9 | Fe1 | C4 | 110.4(5) | C57 | Fe4 | C53 | 131.2(6) | |
| C9 | Fe1 | C7 | 66.4(5) | C57 | Fe4 | C54 | 67.8(6) | |
| C9 | Fe1 | C8 | 38.9(6) | C57 | Fe4 | C56 | 40.6(6) | |
| C10 | Fe1 | C1 | 133.6(8) | C58 | Fe4 | C49 | 132.5(6) | |
| C10 | Fe1 | C3 | 146.4(8) | C58 | Fe4 | C51 | 148.0(6) | |
| C10 | Fe1 | C4 | 116.1(7) | C58 | Fe4 | C52 | 116.6(6) | |
| C10 | Fe1 | C5 | 111.3(6) | C58 | Fe4 | C53 | 110.4(6) | |
| C10 | Fe1 | C7 | 67.5(6) | C58 | Fe4 | C54 | 40.0(5) | |
| C10 | Fe1 | C8 | 67.1(7) | C58 | Fe4 | C56 | 67.8(6) | |
| C10 | Fe1 | C9 | 41.4(7) | C58 | Fe4 | C57 | 40.8(5) | |
| C1 | Si1 | C13 | 109.9(6) | C49 | Si4 | C59 | 108.1(6) | |
| C11 | Si1 | C1 | 107.7(6) | C60 | Si4 | C49 | 107.3(5) | |
| C11 | Si1 | C13 | 108.4(7) | C60 | Si4 | C59 | 109.0(6) | |
| C12 | Si1 | C1 | 113.1(6) | C61 | Si4 | C49 | 114.4(6) | |
| C12 | Si1 | C11 | 110.2(7) | C61 | Si4 | C59 | 108.3(7) | |
| C12 | Si1 | C13 | 107.4(6) | C61 | Si4 | C60 | 109.6(7) | |
| C15 | N1 | C14 | 111.3(11) | C63 | N4 | C62 | 112.3(10) | |
| C16 | N1 | C14 | 110.4(10) | C63 | N4 | C64 | 110.6(11) | |
| C16 | N1 | C15 | 111.3(10) | C64 | N4 | C62 | 110.4(10) | |
| Si1 | C1 | Fe1 | 123.3(6) | Si4 | C49 | Fe4 | 125.5(6) | |
| C2 | C1 | Fe1 | 67.1(6) | C50 | C49 | Fe4 | 67.7(6) | |
| C2 | C1 | Si1 | 132.1(9) | C50 | C49 | Si4 | 133.2(10) | |
| C5 | C1 | Fe1 | 68.4(6) | C50 | C49 | C53 | 104.9(10) | |
| C5 | C1 | Si1 | 123.2(10) | C53 | C49 | Fe4 | 68.4(6) | |
| C5 | C1 | C2 | 104.4(10) | C53 | C49 | Si4 | 121.8(10) | |
| C1 | C2 | Fe1 | 71.1(7) | C49 | C50 | Fe4 | 71.1(7) | |
| C1 | C2 | C14 | 127.0(11) | C49 | C50 | C62 | 126.1(11) | |
| C3 | C2 | Fe1 | 70.1(7) | C51 | C50 | Fe4 | 70.5(7) | |
| C3 | C2 | C1 | 108.0(11) | C51 | C50 | C49 | 109.8(12) | |
| C3 | C2 | C14 | 125.0(12) | C51 | C50 | C62 | 124.1(12) | |
| C14 | C2 | Fe1 | 124.8(8) | C62 | C50 | Fe4 | 123.2(8) | |
| C2 | C3 | Fe1 | 69.3(7) | C50 | C51 | Fe4 | 69.2(7) | |
| C2 | C3 | C4 | 108.9(13) | C50 | C51 | C52 | 107.5(12) | |
| C4 | C3 | Fe1 | 70.6(8) | C52 | C51 | Fe4 | 69.7(7) | |
| C3 | C4 | Fe1 | 68.7(7) | C51 | C52 | Fe4 | 69.1(8) | |
| C5 | C4 | Fe1 | 70.1(7) | C53 | C52 | Fe4 | 69.9(7) | |
| C5 | C4 | C3 | 107.7(12) | C53 | C52 | C51 | 107.9(13) | |
| C1 | C5 | Fe1 | 70.7(7) | C49 | C53 | Fe4 | 70.4(7) | |
| C4 | C5 | Fe1 | 70.8(8) | C52 | C53 | Fe4 | 70.4(7) | |
| C4 | C5 | C1 | 110.9(13) | C52 | C53 | C49 | 109.9(13) | |
| C7 | C6 | Fe1 | 71.8(9) | C55 | C54 | Fe4 | 69.0(8) | |
| C7 | C6 | C10 | 108.0(16) | C58 | C54 | Fe4 | 69.5(8) | |
| C10 | C6 | Fe1 | 69.3(9) | C58 | C54 | C55 | 108.2(14) | |
| C6 | C7 | Fe1 | 69.2(9) | C54 | C55 | Fe4 | 69.9(8) | |
| C6 | C7 | C8 | 109.0(15) | C56 | C55 | Fe4 | 70.7(9) | |
| C8 | C7 | Fe1 | 70.3(8) | C56 | C55 | C54 | 107.2(16) | |
| C7 | C8 | Fe1 | 70.8(9) | C55 | C56 | Fe4 | 70.2(8) | |
| C9 | C8 | Fe1 | 70.5(9) | C55 | C56 | C57 | 110.1(15) | |
| C9 | C8 | C7 | 110.7(16) | C57 | C56 | Fe4 | 69.5(8) | |
| C8 | C9 | Fe1 | 70.6(8) | C56 | C57 | Fe4 | 69.8(8) | |
| C8 | C9 | C10 | 107.0(14) | C56 | C57 | C58 | 106.5(15) | |
| C10 | C9 | Fe1 | 68.6(9) | C58 | C57 | Fe4 | 69.5(8) | |
| C6 | C10 | Fe1 | 69.0(9) | C54 | C58 | Fe4 | 70.5(9) | |
| C9 | C10 | Fe1 | 70.0(9) | C54 | C58 | C57 | 108.0(15) | |
| C9 | C10 | C6 | 105.3(15) | C57 | C58 | Fe4 | 69.7(8) | |
| C2 | C14 | N1 | 111.8(10) | C50 | C62 | N4 | 115.8(10) | |
| C17 | Fe2 | C20 | 68.5(4) | C65 | Fe5 | C68 | 68.7(5) | |
| C17 | Fe2 | C21 | 40.2(5) | C65 | Fe5 | C70 | 110.4(5) | |
| C17 | Fe2 | C22 | 109.0(5) | C65 | Fe5 | C72 | 149.3(6) | |
| C17 | Fe2 | C25 | 149.4(6) | C66 | Fe5 | C65 | 40.7(4) | |
| C18 | Fe2 | C17 | 41.9(5) | C66 | Fe5 | C68 | 68.8(5) | |
| C18 | Fe2 | C19 | 41.3(4) | C66 | Fe5 | C69 | 68.4(5) | |
| C18 | Fe2 | C20 | 68.4(5) | C66 | Fe5 | C70 | 130.2(5) | |
| C18 | Fe2 | C21 | 68.2(5) | C66 | Fe5 | C72 | 115.1(5) | |
| C18 | Fe2 | C22 | 117.4(5) | C66 | Fe5 | C74 | 169.0(5) | |
| C18 | Fe2 | C23 | 108.1(5) | C67 | Fe5 | C65 | 69.3(4) | |
| C18 | Fe2 | C24 | 129.9(6) | C67 | Fe5 | C66 | 41.5(4) | |
| C18 | Fe2 | C25 | 168.1(6) | C67 | Fe5 | C68 | 40.8(5) | |
| C18 | Fe2 | C26 | 149.7(5) | C67 | Fe5 | C69 | 68.7(5) | |
| C19 | Fe2 | C17 | 70.1(5) | C67 | Fe5 | C70 | 167.4(6) | |
| C19 | Fe2 | C20 | 40.7(5) | C67 | Fe5 | C71 | 128.1(5) | |
| C19 | Fe2 | C21 | 68.3(5) | C67 | Fe5 | C72 | 105.1(5) | |
| C19 | Fe2 | C22 | 149.6(6) | C67 | Fe5 | C73 | 115.0(5) | |
| C19 | Fe2 | C23 | 116.5(6) | C67 | Fe5 | C74 | 149.0(5) | |
| C19 | Fe2 | C24 | 108.1(5) | C68 | Fe5 | C72 | 127.5(5) | |
| C19 | Fe2 | C25 | 129.5(5) | C69 | Fe5 | C65 | 40.8(4) | |
| C19 | Fe2 | C26 | 168.6(6) | C69 | Fe5 | C68 | 40.5(4) | |
| C20 | Fe2 | C25 | 109.5(5) | C69 | Fe5 | C70 | 119.8(5) | |
| C21 | Fe2 | C20 | 40.1(4) | C69 | Fe5 | C72 | 166.9(5) | |
| C21 | Fe2 | C25 | 118.3(6) | C69 | Fe5 | C74 | 109.8(5) | |
| C22 | Fe2 | C20 | 169.1(6) | C70 | Fe5 | C68 | 151.5(6) | |
| C22 | Fe2 | C21 | 131.5(6) | C70 | Fe5 | C72 | 68.5(5) | |
| C22 | Fe2 | C25 | 66.9(5) | C71 | Fe5 | C65 | 117.8(5) | |
| C23 | Fe2 | C17 | 130.0(6) | C71 | Fe5 | C66 | 107.8(5) | |
| C23 | Fe2 | C20 | 149.8(6) | C71 | Fe5 | C68 | 166.5(5) | |
| C23 | Fe2 | C21 | 168.7(6) | C71 | Fe5 | C69 | 151.7(5) | |
| C23 | Fe2 | C22 | 39.7(5) | C71 | Fe5 | C70 | 40.2(5) | |
| C23 | Fe2 | C25 | 67.4(5) | C71 | Fe5 | C72 | 41.0(5) | |
| C23 | Fe2 | C26 | 67.0(6) | C71 | Fe5 | C74 | 68.2(5) | |
| C24 | Fe2 | C17 | 169.1(6) | C73 | Fe5 | C65 | 169.7(6) | |
| C24 | Fe2 | C20 | 117.6(5) | C73 | Fe5 | C66 | 148.3(5) | |
| C24 | Fe2 | C21 | 150.0(6) | C73 | Fe5 | C68 | 108.0(5) | |
| C24 | Fe2 | C22 | 66.7(5) | C73 | Fe5 | C69 | 130.5(6) | |
| C24 | Fe2 | C23 | 40.4(5) | C73 | Fe5 | C70 | 67.6(5) | |
| C24 | Fe2 | C25 | 39.7(5) | C73 | Fe5 | C71 | 67.7(5) | |
| C24 | Fe2 | C26 | 66.9(5) | C73 | Fe5 | C72 | 40.4(5) | |
| C26 | Fe2 | C17 | 116.8(5) | C73 | Fe5 | C74 | 41.0(5) | |
| C26 | Fe2 | C20 | 131.2(6) | C74 | Fe5 | C65 | 131.1(5) | |
| C26 | Fe2 | C21 | 110.4(5) | C74 | Fe5 | C68 | 117.5(6) | |
| C26 | Fe2 | C22 | 39.5(5) | C74 | Fe5 | C70 | 40.4(5) | |
| C26 | Fe2 | C25 | 40.3(5) | C74 | Fe5 | C72 | 69.1(5) | |
| C17 | Si2 | C27 | 105.8(7) | C75 | Si5 | C65 | 106.9(6) | |
| C17 | Si2 | C28 | 113.8(7) | C76 | Si5 | C65 | 108.3(6) | |
| C28 | Si2 | C27 | 111.9(8) | C76 | Si5 | C75 | 111.0(6) | |
| C29 | Si2 | C17 | 109.5(6) | C77 | Si5 | C65 | 114.3(5) | |
| C29 | Si2 | C27 | 109.6(8) | C77 | Si5 | C75 | 107.7(6) | |
| C29 | Si2 | C28 | 106.2(7) | C77 | Si5 | C76 | 108.6(6) | |
| C31 | N2 | C30 | 112.5(10) | C79 | N5 | C78 | 112.7(9) | |
| C32 | N2 | C30 | 110.0(9) | C80 | N5 | C78 | 108.8(9) | |
| C32 | N2 | C31 | 112.6(10) | C80 | N5 | C79 | 111.0(9) | |
| Si2 | C17 | Fe2 | 126.2(6) | Si5 | C65 | Fe5 | 127.7(6) | |
| C18 | C17 | Fe2 | 67.5(7) | C66 | C65 | Fe5 | 69.3(6) | |
| C18 | C17 | Si2 | 131.9(10) | C66 | C65 | Si5 | 129.1(10) | |
| C21 | C17 | Fe2 | 70.1(7) | C66 | C65 | C69 | 107.4(10) | |
| C21 | C17 | Si2 | 122.6(11) | C69 | C65 | Fe5 | 69.4(6) | |
| C21 | C17 | C18 | 105.5(10) | C69 | C65 | Si5 | 123.5(9) | |
| C17 | C18 | Fe2 | 70.6(8) | C65 | C66 | Fe5 | 70.0(7) | |
| C17 | C18 | C30 | 127.4(11) | C65 | C66 | C67 | 108.2(11) | |
| C19 | C18 | Fe2 | 70.2(7) | C65 | C66 | C78 | 129.3(11) | |
| C19 | C18 | C17 | 109.2(12) | C67 | C66 | Fe5 | 69.0(7) | |
| C19 | C18 | C30 | 123.4(12) | C67 | C66 | C78 | 122.3(11) | |
| C30 | C18 | Fe2 | 123.8(8) | C78 | C66 | Fe5 | 122.8(8) | |
| C18 | C19 | Fe2 | 68.4(7) | C66 | C67 | Fe5 | 69.6(7) | |
| C18 | C19 | C20 | 106.9(11) | C68 | C67 | Fe5 | 70.3(7) | |
| C20 | C19 | Fe2 | 70.9(7) | C68 | C67 | C66 | 107.3(11) | |
| C19 | C20 | Fe2 | 68.3(7) | C67 | C68 | Fe5 | 68.9(7) | |
| C21 | C20 | Fe2 | 69.6(7) | C69 | C68 | Fe5 | 69.5(7) | |
| C21 | C20 | C19 | 108.0(11) | C69 | C68 | C67 | 108.2(12) | |
| C17 | C21 | Fe2 | 69.6(7) | C65 | C69 | Fe5 | 69.8(6) | |
| C17 | C21 | C20 | 110.4(13) | C68 | C69 | Fe5 | 70.0(6) | |
| C20 | C21 | Fe2 | 70.4(7) | C68 | C69 | C65 | 108.8(12) | |
| C23 | C22 | Fe2 | 69.7(7) | C71 | C70 | Fe5 | 69.5(7) | |
| C26 | C22 | Fe2 | 70.1(7) | C71 | C70 | C74 | 108.9(12) | |
| C26 | C22 | C23 | 108.9(12) | C74 | C70 | Fe5 | 69.7(7) | |
| C22 | C23 | Fe2 | 70.7(8) | C70 | C71 | Fe5 | 70.3(7) | |
| C22 | C23 | C24 | 107.2(13) | C70 | C71 | C72 | 109.2(13) | |
| C24 | C23 | Fe2 | 69.7(7) | C72 | C71 | Fe5 | 70.6(7) | |
| C23 | C24 | Fe2 | 69.9(7) | C71 | C72 | Fe5 | 68.4(7) | |
| C25 | C24 | Fe2 | 71.5(8) | C73 | C72 | Fe5 | 68.5(7) | |
| C25 | C24 | C23 | 109.0(12) | C73 | C72 | C71 | 105.2(12) | |
| C24 | C25 | Fe2 | 68.9(7) | C72 | C73 | Fe5 | 71.1(7) | |
| C24 | C25 | C26 | 106.5(12) | C72 | C73 | C74 | 110.4(13) | |
| C26 | C25 | Fe2 | 69.0(7) | C74 | C73 | Fe5 | 70.0(7) | |
| C22 | C26 | Fe2 | 70.4(8) | C70 | C74 | Fe5 | 69.9(8) | |
| C22 | C26 | C25 | 108.3(13) | C70 | C74 | C73 | 106.3(13) | |
| C25 | C26 | Fe2 | 70.7(7) | C73 | C74 | Fe5 | 69.1(8) | |
| C18 | C30 | N2 | 112.2(10) | C66 | C78 | N5 | 116.8(9) | |
| C33 | Fe3 | C40 | 166.4(6) | C81 | Fe6 | C86 | 107.1(5) | |
| C34 | Fe3 | C33 | 41.6(5) | C82 | Fe6 | C81 | 41.8(5) | |
| C34 | Fe3 | C36 | 68.4(5) | C82 | Fe6 | C83 | 40.5(4) | |
| C34 | Fe3 | C37 | 67.9(5) | C82 | Fe6 | C84 | 68.0(5) | |
| C34 | Fe3 | C38 | 118.4(5) | C82 | Fe6 | C86 | 121.1(5) | |
| C34 | Fe3 | C39 | 108.3(5) | C82 | Fe6 | C87 | 108.3(5) | |
| C34 | Fe3 | C40 | 128.7(5) | C82 | Fe6 | C88 | 126.4(6) | |
| C34 | Fe3 | C41 | 166.2(5) | C82 | Fe6 | C89 | 163.3(5) | |
| C35 | Fe3 | C33 | 69.5(5) | C82 | Fe6 | C90 | 154.6(5) | |
| C35 | Fe3 | C34 | 40.8(4) | C83 | Fe6 | C81 | 70.1(5) | |
| C35 | Fe3 | C36 | 40.2(5) | C83 | Fe6 | C84 | 40.2(5) | |
| C35 | Fe3 | C37 | 67.5(5) | C83 | Fe6 | C86 | 155.0(6) | |
| C35 | Fe3 | C38 | 152.6(6) | C83 | Fe6 | C89 | 125.5(5) | |
| C35 | Fe3 | C39 | 119.3(5) | C84 | Fe6 | C81 | 70.1(5) | |
| C35 | Fe3 | C40 | 109.1(5) | C84 | Fe6 | C86 | 164.0(6) | |
| C35 | Fe3 | C41 | 127.8(5) | C85 | Fe6 | C81 | 41.2(5) | |
| C36 | Fe3 | C33 | 69.3(5) | C85 | Fe6 | C82 | 68.4(5) | |
| C36 | Fe3 | C40 | 118.9(5) | C85 | Fe6 | C83 | 68.7(5) | |
| C37 | Fe3 | C33 | 40.6(5) | C85 | Fe6 | C84 | 41.4(5) | |
| C37 | Fe3 | C36 | 40.4(4) | C85 | Fe6 | C86 | 126.5(5) | |
| C37 | Fe3 | C38 | 128.1(5) | C85 | Fe6 | C87 | 163.9(5) | |
| C37 | Fe3 | C39 | 165.8(5) | C85 | Fe6 | C88 | 154.1(5) | |
| C37 | Fe3 | C40 | 152.4(5) | C85 | Fe6 | C89 | 119.0(6) | |
| C38 | Fe3 | C33 | 106.8(5) | C85 | Fe6 | C90 | 107.5(6) | |
| C38 | Fe3 | C36 | 165.8(6) | C87 | Fe6 | C81 | 125.8(5) | |
| C38 | Fe3 | C39 | 40.4(5) | C87 | Fe6 | C83 | 119.8(5) | |
| C38 | Fe3 | C40 | 67.9(5) | C87 | Fe6 | C84 | 153.5(5) | |
| C39 | Fe3 | C33 | 127.5(5) | C87 | Fe6 | C86 | 40.6(5) | |
| C39 | Fe3 | C36 | 152.5(5) | C87 | Fe6 | C89 | 68.8(5) | |
| C39 | Fe3 | C40 | 40.5(5) | C87 | Fe6 | C90 | 68.3(5) | |
| C41 | Fe3 | C33 | 150.9(6) | C88 | Fe6 | C81 | 163.8(6) | |
| C41 | Fe3 | C36 | 107.7(5) | C88 | Fe6 | C83 | 107.6(5) | |
| C41 | Fe3 | C37 | 118.4(6) | C88 | Fe6 | C84 | 119.2(5) | |
| C41 | Fe3 | C38 | 68.7(5) | C88 | Fe6 | C86 | 67.7(5) | |
| C41 | Fe3 | C39 | 68.6(5) | C88 | Fe6 | C87 | 40.4(5) | |
| C41 | Fe3 | C40 | 40.4(5) | C88 | Fe6 | C89 | 40.9(5) | |
| C42 | Fe3 | C33 | 116.5(5) | C88 | Fe6 | C90 | 68.4(5) | |
| C42 | Fe3 | C34 | 151.4(5) | C89 | Fe6 | C81 | 153.3(6) | |
| C42 | Fe3 | C35 | 166.1(5) | C89 | Fe6 | C84 | 106.7(5) | |
| C42 | Fe3 | C36 | 128.1(6) | C89 | Fe6 | C86 | 68.2(5) | |
| C42 | Fe3 | C37 | 108.2(5) | C90 | Fe6 | C81 | 118.3(5) | |
| C42 | Fe3 | C38 | 40.3(5) | C90 | Fe6 | C83 | 163.5(5) | |
| C42 | Fe3 | C39 | 68.1(6) | C90 | Fe6 | C84 | 126.4(6) | |
| C42 | Fe3 | C40 | 68.2(5) | C90 | Fe6 | C86 | 39.9(5) | |
| C42 | Fe3 | C41 | 41.4(5) | C90 | Fe6 | C89 | 41.2(5) | |
| C33 | Si3 | C43 | 109.8(6) | C81 | Si6 | C91 | 109.8(6) | |
| C33 | Si3 | C44 | 106.0(6) | C81 | Si6 | C92 | 113.2(6) | |
| C43 | Si3 | C44 | 106.1(7) | C81 | Si6 | C93 | 105.9(6) | |
| C45 | Si3 | C33 | 115.0(6) | C92 | Si6 | C91 | 107.2(6) | |
| C45 | Si3 | C43 | 106.9(6) | C92 | Si6 | C93 | 112.2(7) | |
| C45 | Si3 | C44 | 112.7(6) | C93 | Si6 | C91 | 108.4(7) | |
| C47 | N3 | C46 | 112.2(9) | C94 | N6 | C96 | 110.4(10) | |
| C47 | N3 | C48 | 111.7(10) | C95 | N6 | C94 | 110.7(9) | |
| C48 | N3 | C46 | 111.9(10) | C95 | N6 | C96 | 112.4(10) | |
| Si3 | C33 | Fe3 | 128.1(6) | Si6 | C81 | Fe6 | 128.6(6) | |
| C34 | C33 | Fe3 | 68.6(6) | C82 | C81 | Fe6 | 68.4(6) | |
| C34 | C33 | Si3 | 133.2(10) | C82 | C81 | Si6 | 134.9(10) | |
| C37 | C33 | Fe3 | 69.3(7) | C85 | C81 | Fe6 | 68.3(6) | |
| C37 | C33 | Si3 | 121.9(10) | C85 | C81 | Si6 | 121.1(11) | |
| C37 | C33 | C34 | 104.8(10) | C85 | C81 | C82 | 104.0(10) | |
| C33 | C34 | Fe3 | 69.8(7) | C81 | C82 | Fe6 | 69.8(7) | |
| C33 | C34 | C46 | 128.4(10) | C81 | C82 | C94 | 126.2(10) | |
| C35 | C34 | Fe3 | 69.4(7) | C83 | C82 | Fe6 | 70.3(7) | |
| C35 | C34 | C33 | 108.4(11) | C83 | C82 | C81 | 110.4(11) | |
| C35 | C34 | C46 | 123.3(11) | C83 | C82 | C94 | 123.4(11) | |
| C46 | C34 | Fe3 | 126.0(8) | C94 | C82 | Fe6 | 126.5(8) | |
| C34 | C35 | Fe3 | 69.8(6) | C82 | C83 | Fe6 | 69.3(6) | |
| C36 | C35 | Fe3 | 70.7(7) | C84 | C83 | Fe6 | 70.1(7) | |
| C36 | C35 | C34 | 109.0(11) | C84 | C83 | C82 | 108.2(11) | |
| C35 | C36 | Fe3 | 69.1(7) | C83 | C84 | Fe6 | 69.7(7) | |
| C35 | C36 | C37 | 106.8(11) | C83 | C84 | C85 | 107.4(11) | |
| C37 | C36 | Fe3 | 69.4(7) | C85 | C84 | Fe6 | 68.3(7) | |
| C33 | C37 | Fe3 | 70.1(7) | C81 | C85 | Fe6 | 70.5(7) | |
| C36 | C37 | Fe3 | 70.1(7) | C81 | C85 | C84 | 110.1(13) | |
| C36 | C37 | C33 | 110.9(12) | C84 | C85 | Fe6 | 70.3(7) | |
| C39 | C38 | Fe3 | 70.0(7) | C87 | C86 | Fe6 | 69.2(7) | |
| C42 | C38 | Fe3 | 69.3(7) | C90 | C86 | Fe6 | 69.6(7) | |
| C42 | C38 | C39 | 108.3(11) | C90 | C86 | C87 | 108.8(12) | |
| C38 | C39 | Fe3 | 69.6(7) | C86 | C87 | Fe6 | 70.2(7) | |
| C38 | C39 | C40 | 107.8(13) | C88 | C87 | Fe6 | 69.7(7) | |
| C40 | C39 | Fe3 | 70.1(7) | C88 | C87 | C86 | 107.4(13) | |
| C39 | C40 | Fe3 | 69.4(6) | C87 | C88 | Fe6 | 69.9(7) | |
| C41 | C40 | Fe3 | 69.1(7) | C87 | C88 | C89 | 109.1(12) | |
| C41 | C40 | C39 | 108.6(11) | C89 | C88 | Fe6 | 70.0(8) | |
| C40 | C41 | Fe3 | 70.4(7) | C88 | C89 | Fe6 | 69.1(8) | |
| C40 | C41 | C42 | 106.8(12) | C88 | C89 | C90 | 106.3(12) | |
| C42 | C41 | Fe3 | 68.9(7) | C90 | C89 | Fe6 | 69.2(7) | |
| C38 | C42 | Fe3 | 70.5(8) | C86 | C90 | Fe6 | 70.5(8) | |
| C38 | C42 | C41 | 108.5(13) | C86 | C90 | C89 | 108.4(13) | |
| C41 | C42 | Fe3 | 69.7(7) | C89 | C90 | Fe6 | 69.6(7) | |
| C34 | C46 | N3 | 112.6(10) | C82 | C94 | N6 | 111.5(9) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| N1 | H1 | Cl1 | 1.00 | 2.15 | 3.129(11) | 165.3 |
| N2 | H2 | Cl1 | 1.00 | 2.10 | 3.073(10) | 165.2 |
| N3 | H3A | Cl3 | 1.00 | 2.08 | 3.043(9) | 161.7 |
| N4 | H4A | Cl21 | 1.00 | 2.08 | 3.008(10) | 154.0 |
| N5 | H5A | Cl5 | 1.00 | 2.17 | 3.054(9) | 146.8 |
| N6 | H6A | Cl41 | 1.00 | 2.11 | 3.080(9) | 163.2 |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | C1 | C2 | C3 | -60.7(8) | Fe4 | C49 | C50 | C51 | -60.1(8) | |
| Fe1 | C1 | C2 | C14 | 119.9(12) | Fe4 | C49 | C50 | C62 | 117.9(11) | |
| Fe1 | C1 | C5 | C4 | 59.5(9) | Fe4 | C49 | C53 | C52 | 59.6(8) | |
| Fe1 | C2 | C3 | C4 | -59.7(9) | Fe4 | C50 | C51 | C52 | -59.4(8) | |
| Fe1 | C2 | C14 | N1 | -153.8(8) | Fe4 | C50 | C62 | N4 | -165.7(8) | |
| Fe1 | C3 | C4 | C5 | -59.4(9) | Fe4 | C51 | C52 | C53 | -59.3(9) | |
| Fe1 | C4 | C5 | C1 | -59.4(8) | Fe4 | C52 | C53 | C49 | -59.6(8) | |
| Fe1 | C6 | C7 | C8 | 59.2(10) | Fe4 | C54 | C55 | C56 | 61.2(9) | |
| Fe1 | C6 | C10 | C9 | -61.0(10) | Fe4 | C54 | C58 | C57 | -59.9(9) | |
| Fe1 | C7 | C8 | C9 | 59.4(10) | Fe4 | C55 | C56 | C57 | 58.2(10) | |
| Fe1 | C8 | C9 | C10 | 59.2(10) | Fe4 | C56 | C57 | C58 | 60.1(9) | |
| Fe1 | C9 | C10 | C6 | 60.3(10) | Fe4 | C57 | C58 | C54 | 60.4(9) | |
| Si1 | C1 | C2 | Fe1 | -114.9(10) | Si4 | C49 | C50 | Fe4 | -118.5(10) | |
| Si1 | C1 | C2 | C3 | -175.6(9) | Si4 | C49 | C50 | C51 | -178.6(9) | |
| Si1 | C1 | C2 | C14 | 4.9(19) | Si4 | C49 | C50 | C62 | -0.6(18) | |
| Si1 | C1 | C5 | Fe1 | 116.6(9) | Si4 | C49 | C53 | Fe4 | 119.3(8) | |
| Si1 | C1 | C5 | C4 | 176.1(8) | Si4 | C49 | C53 | C52 | 178.9(8) | |
| C1 | C2 | C3 | Fe1 | 61.3(8) | C49 | C50 | C51 | Fe4 | 60.5(8) | |
| C1 | C2 | C3 | C4 | 1.7(13) | C49 | C50 | C51 | C52 | 1.1(13) | |
| C1 | C2 | C14 | N1 | 114.4(13) | C49 | C50 | C62 | N4 | 104.3(13) | |
| C2 | C1 | C5 | Fe1 | -57.7(8) | C50 | C49 | C53 | Fe4 | -58.2(7) | |
| C2 | C1 | C5 | C4 | 1.8(13) | C50 | C49 | C53 | C52 | 1.4(13) | |
| C2 | C3 | C4 | Fe1 | 58.9(8) | C50 | C51 | C52 | Fe4 | 59.1(8) | |
| C2 | C3 | C4 | C5 | -0.6(14) | C50 | C51 | C52 | C53 | -0.2(14) | |
| C3 | C2 | C14 | N1 | -64.9(15) | C51 | C50 | C62 | N4 | -77.9(14) | |
| C3 | C4 | C5 | Fe1 | 58.6(9) | C51 | C52 | C53 | Fe4 | 58.8(9) | |
| C3 | C4 | C5 | C1 | -0.8(14) | C51 | C52 | C53 | C49 | -0.7(14) | |
| C5 | C1 | C2 | Fe1 | 58.6(8) | C53 | C49 | C50 | Fe4 | 58.6(7) | |
| C5 | C1 | C2 | C3 | -2.1(13) | C53 | C49 | C50 | C51 | -1.5(12) | |
| C5 | C1 | C2 | C14 | 178.5(10) | C53 | C49 | C50 | C62 | 176.5(10) | |
| C6 | C7 | C8 | Fe1 | -58.5(11) | C54 | C55 | C56 | Fe4 | -60.7(9) | |
| C6 | C7 | C8 | C9 | 0.8(17) | C54 | C55 | C56 | C57 | -2.6(16) | |
| C7 | C6 | C10 | Fe1 | 61.7(11) | C55 | C54 | C58 | Fe4 | 58.3(9) | |
| C7 | C6 | C10 | C9 | 0.6(17) | C55 | C54 | C58 | C57 | -1.6(15) | |
| C7 | C8 | C9 | Fe1 | -59.5(10) | C55 | C56 | C57 | Fe4 | -58.5(10) | |
| C7 | C8 | C9 | C10 | -0.4(17) | C55 | C56 | C57 | C58 | 1.6(15) | |
| C8 | C9 | C10 | Fe1 | -60.5(10) | C56 | C57 | C58 | Fe4 | -60.3(9) | |
| C8 | C9 | C10 | C6 | -0.2(17) | C56 | C57 | C58 | C54 | 0.1(15) | |
| C10 | C6 | C7 | Fe1 | -60.1(11) | C58 | C54 | C55 | Fe4 | -58.6(9) | |
| C10 | C6 | C7 | C8 | -0.9(17) | C58 | C54 | C55 | C56 | 2.6(15) | |
| C11 | Si1 | C1 | Fe1 | 68.8(9) | C59 | Si4 | C49 | Fe4 | 69.7(9) | |
| C11 | Si1 | C1 | C2 | 156.9(11) | C59 | Si4 | C49 | C50 | 161.5(11) | |
| C11 | Si1 | C1 | C5 | -15.6(11) | C59 | Si4 | C49 | C53 | -15.2(11) | |
| C12 | Si1 | C1 | Fe1 | -53.2(10) | C60 | Si4 | C49 | Fe4 | -172.9(8) | |
| C12 | Si1 | C1 | C2 | 34.8(14) | C60 | Si4 | C49 | C50 | -81.1(12) | |
| C12 | Si1 | C1 | C5 | -137.7(10) | C60 | Si4 | C49 | C53 | 102.2(10) | |
| C13 | Si1 | C1 | Fe1 | -173.3(8) | C61 | Si4 | C49 | Fe4 | -51.1(11) | |
| C13 | Si1 | C1 | C2 | -85.2(13) | C61 | Si4 | C49 | C50 | 40.7(14) | |
| C13 | Si1 | C1 | C5 | 102.3(11) | C61 | Si4 | C49 | C53 | -135.9(10) | |
| C14 | C2 | C3 | Fe1 | -119.2(11) | C62 | C50 | C51 | Fe4 | -117.5(11) | |
| C14 | C2 | C3 | C4 | -178.9(11) | C62 | C50 | C51 | C52 | -177.0(10) | |
| C15 | N1 | C14 | C2 | -66.9(14) | C63 | N4 | C62 | C50 | 56.5(14) | |
| C16 | N1 | C14 | C2 | 168.9(10) | C64 | N4 | C62 | C50 | -179.5(10) | |
| Fe2 | C17 | C18 | C19 | -59.9(8) | Fe5 | C65 | C66 | C67 | -58.5(8) | |
| Fe2 | C17 | C18 | C30 | 118.2(12) | Fe5 | C65 | C66 | C78 | 116.5(12) | |
| Fe2 | C17 | C21 | C20 | 58.7(8) | Fe5 | C65 | C69 | C68 | 59.4(8) | |
| Fe2 | C18 | C19 | C20 | -60.8(8) | Fe5 | C66 | C67 | C68 | -60.4(8) | |
| Fe2 | C18 | C30 | N2 | -159.6(8) | Fe5 | C66 | C78 | N5 | -162.8(7) | |
| Fe2 | C19 | C20 | C21 | -58.4(8) | Fe5 | C67 | C68 | C69 | -58.5(8) | |
| Fe2 | C20 | C21 | C17 | -58.2(8) | Fe5 | C68 | C69 | C65 | -59.2(8) | |
| Fe2 | C22 | C23 | C24 | 60.5(8) | Fe5 | C70 | C71 | C72 | 60.1(8) | |
| Fe2 | C22 | C26 | C25 | -60.9(9) | Fe5 | C70 | C74 | C73 | -59.8(8) | |
| Fe2 | C23 | C24 | C25 | 61.0(9) | Fe5 | C71 | C72 | C73 | 58.9(8) | |
| Fe2 | C24 | C25 | C26 | 59.0(9) | Fe5 | C72 | C73 | C74 | 59.1(9) | |
| Fe2 | C25 | C26 | C22 | 60.7(9) | Fe5 | C73 | C74 | C70 | 60.4(8) | |
| Si2 | C17 | C18 | Fe2 | -119.2(11) | Si5 | C65 | C66 | Fe5 | -122.4(9) | |
| Si2 | C17 | C18 | C19 | -179.1(9) | Si5 | C65 | C66 | C67 | 179.1(8) | |
| Si2 | C17 | C18 | C30 | -1(2) | Si5 | C65 | C66 | C78 | -5.9(18) | |
| Si2 | C17 | C21 | Fe2 | 121.0(9) | Si5 | C65 | C69 | Fe5 | 122.3(8) | |
| Si2 | C17 | C21 | C20 | 179.7(8) | Si5 | C65 | C69 | C68 | -178.4(8) | |
| C17 | C18 | C19 | Fe2 | 60.1(8) | C65 | C66 | C67 | Fe5 | 59.1(8) | |
| C17 | C18 | C19 | C20 | -0.7(13) | C65 | C66 | C67 | C68 | -1.3(13) | |
| C17 | C18 | C30 | N2 | 109.9(14) | C65 | C66 | C78 | N5 | 107.2(13) | |
| C18 | C17 | C21 | Fe2 | -58.5(8) | C66 | C65 | C69 | Fe5 | -59.1(8) | |
| C18 | C17 | C21 | C20 | 0.1(13) | C66 | C65 | C69 | C68 | 0.2(13) | |
| C18 | C19 | C20 | Fe2 | 59.2(8) | C66 | C67 | C68 | Fe5 | 59.9(8) | |
| C18 | C19 | C20 | C21 | 0.8(13) | C66 | C67 | C68 | C69 | 1.4(13) | |
| C19 | C18 | C30 | N2 | -72.3(14) | C67 | C66 | C78 | N5 | -78.4(13) | |
| C19 | C20 | C21 | Fe2 | 57.6(8) | C67 | C68 | C69 | Fe5 | 58.2(8) | |
| C19 | C20 | C21 | C17 | -0.6(13) | C67 | C68 | C69 | C65 | -1.0(13) | |
| C21 | C17 | C18 | Fe2 | 60.2(8) | C69 | C65 | C66 | Fe5 | 59.1(8) | |
| C21 | C17 | C18 | C19 | 0.4(13) | C69 | C65 | C66 | C67 | 0.6(12) | |
| C21 | C17 | C18 | C30 | 178.5(11) | C69 | C65 | C66 | C78 | 175.6(11) | |
| C22 | C23 | C24 | Fe2 | -61.1(9) | C70 | C71 | C72 | Fe5 | -59.9(9) | |
| C22 | C23 | C24 | C25 | -0.1(15) | C70 | C71 | C72 | C73 | -1.0(13) | |
| C23 | C22 | C26 | Fe2 | 59.0(9) | C71 | C70 | C74 | Fe5 | 58.6(8) | |
| C23 | C22 | C26 | C25 | -1.9(15) | C71 | C70 | C74 | C73 | -1.2(13) | |
| C23 | C24 | C25 | Fe2 | -60.0(9) | C71 | C72 | C73 | Fe5 | -58.9(8) | |
| C23 | C24 | C25 | C26 | -1.0(15) | C71 | C72 | C73 | C74 | 0.3(14) | |
| C24 | C25 | C26 | Fe2 | -58.9(9) | C72 | C73 | C74 | Fe5 | -59.8(9) | |
| C24 | C25 | C26 | C22 | 1.8(15) | C72 | C73 | C74 | C70 | 0.5(14) | |
| C26 | C22 | C23 | Fe2 | -59.3(9) | C74 | C70 | C71 | Fe5 | -58.7(8) | |
| C26 | C22 | C23 | C24 | 1.2(14) | C74 | C70 | C71 | C72 | 1.4(14) | |
| C27 | Si2 | C17 | Fe2 | 61.2(11) | C75 | Si5 | C65 | Fe5 | 84.0(9) | |
| C27 | Si2 | C17 | C18 | 152.4(12) | C75 | Si5 | C65 | C66 | 177.0(10) | |
| C27 | Si2 | C17 | C21 | -27.0(12) | C75 | Si5 | C65 | C69 | -4.7(11) | |
| C28 | Si2 | C17 | Fe2 | -62.1(12) | C76 | Si5 | C65 | Fe5 | -156.3(8) | |
| C28 | Si2 | C17 | C18 | 29.1(15) | C76 | Si5 | C65 | C66 | -63.2(11) | |
| C28 | Si2 | C17 | C21 | -150.3(11) | C76 | Si5 | C65 | C69 | 115.1(10) | |
| C29 | Si2 | C17 | Fe2 | 179.3(9) | C77 | Si5 | C65 | Fe5 | -35.0(11) | |
| C29 | Si2 | C17 | C18 | -89.5(13) | C77 | Si5 | C65 | C66 | 58.0(12) | |
| C29 | Si2 | C17 | C21 | 91.1(12) | C77 | Si5 | C65 | C69 | -123.7(10) | |
| C30 | C18 | C19 | Fe2 | -118.1(11) | C78 | C66 | C67 | Fe5 | -116.3(10) | |
| C30 | C18 | C19 | C20 | -178.9(10) | C78 | C66 | C67 | C68 | -176.7(10) | |
| C31 | N2 | C30 | C18 | -60.8(13) | C79 | N5 | C78 | C66 | 58.9(12) | |
| C32 | N2 | C30 | C18 | 172.8(11) | C80 | N5 | C78 | C66 | -177.6(9) | |
| Fe3 | C33 | C34 | C35 | -58.8(8) | Fe6 | C81 | C82 | C83 | -58.7(8) | |
| Fe3 | C33 | C34 | C46 | 120.5(12) | Fe6 | C81 | C82 | C94 | 121.1(11) | |
| Fe3 | C33 | C37 | C36 | 58.3(8) | Fe6 | C81 | C85 | C84 | 59.3(8) | |
| Fe3 | C34 | C35 | C36 | -60.0(8) | Fe6 | C82 | C83 | C84 | -59.5(8) | |
| Fe3 | C34 | C46 | N3 | -154.5(7) | Fe6 | C82 | C94 | N6 | -149.5(8) | |
| Fe3 | C35 | C36 | C37 | -59.4(8) | Fe6 | C83 | C84 | C85 | -58.1(8) | |
| Fe3 | C36 | C37 | C33 | -58.3(9) | Fe6 | C84 | C85 | C81 | -59.4(8) | |
| Fe3 | C38 | C39 | C40 | 59.9(8) | Fe6 | C86 | C87 | C88 | 60.1(8) | |
| Fe3 | C38 | C42 | C41 | -59.6(8) | Fe6 | C86 | C90 | C89 | -59.6(8) | |
| Fe3 | C39 | C40 | C41 | 58.1(8) | Fe6 | C87 | C88 | C89 | 59.1(9) | |
| Fe3 | C40 | C41 | C42 | 59.6(8) | Fe6 | C88 | C89 | C90 | 59.5(8) | |
| Fe3 | C41 | C42 | C38 | 60.0(9) | Fe6 | C89 | C90 | C86 | 60.1(9) | |
| Si3 | C33 | C34 | Fe3 | -122.7(11) | Si6 | C81 | C82 | Fe6 | -123.5(11) | |
| Si3 | C33 | C34 | C35 | 178.5(9) | Si6 | C81 | C82 | C83 | 177.8(9) | |
| Si3 | C33 | C34 | C46 | -2(2) | Si6 | C81 | C82 | C94 | -2.3(19) | |
| Si3 | C33 | C37 | Fe3 | 122.8(9) | Si6 | C81 | C85 | Fe6 | 122.9(8) | |
| Si3 | C33 | C37 | C36 | -178.9(8) | Si6 | C81 | C85 | C84 | -177.8(8) | |
| C33 | C34 | C35 | Fe3 | 59.1(8) | C81 | C82 | C83 | Fe6 | 58.4(8) | |
| C33 | C34 | C35 | C36 | -0.9(13) | C81 | C82 | C83 | C84 | -1.0(13) | |
| C33 | C34 | C46 | N3 | 113.7(12) | C81 | C82 | C94 | N6 | 119.9(11) | |
| C34 | C33 | C37 | Fe3 | -59.7(8) | C82 | C81 | C85 | Fe6 | -59.5(7) | |
| C34 | C33 | C37 | C36 | -1.4(13) | C82 | C81 | C85 | C84 | -0.2(13) | |
| C34 | C35 | C36 | Fe3 | 59.5(8) | C82 | C83 | C84 | Fe6 | 59.0(8) | |
| C34 | C35 | C36 | C37 | 0.0(13) | C82 | C83 | C84 | C85 | 0.9(13) | |
| C35 | C34 | C46 | N3 | -67.0(14) | C83 | C82 | C94 | N6 | -60.3(14) | |
| C35 | C36 | C37 | Fe3 | 59.2(8) | C83 | C84 | C85 | Fe6 | 59.0(8) | |
| C35 | C36 | C37 | C33 | 0.9(13) | C83 | C84 | C85 | C81 | -0.4(14) | |
| C37 | C33 | C34 | Fe3 | 60.2(8) | C85 | C81 | C82 | Fe6 | 59.4(8) | |
| C37 | C33 | C34 | C35 | 1.4(13) | C85 | C81 | C82 | C83 | 0.8(13) | |
| C37 | C33 | C34 | C46 | -179.3(11) | C85 | C81 | C82 | C94 | -179.4(10) | |
| C38 | C39 | C40 | Fe3 | -59.6(8) | C86 | C87 | C88 | Fe6 | -60.4(8) | |
| C38 | C39 | C40 | C41 | -1.5(14) | C86 | C87 | C88 | C89 | -1.3(14) | |
| C39 | C38 | C42 | Fe3 | 59.2(9) | C87 | C86 | C90 | Fe6 | 58.1(9) | |
| C39 | C38 | C42 | C41 | -0.4(14) | C87 | C86 | C90 | C89 | -1.5(14) | |
| C39 | C40 | C41 | Fe3 | -58.3(8) | C87 | C88 | C89 | Fe6 | -59.1(8) | |
| C39 | C40 | C41 | C42 | 1.3(13) | C87 | C88 | C89 | C90 | 0.4(14) | |
| C40 | C41 | C42 | Fe3 | -60.6(8) | C88 | C89 | C90 | Fe6 | -59.5(9) | |
| C40 | C41 | C42 | C38 | -0.6(14) | C88 | C89 | C90 | C86 | 0.7(14) | |
| C42 | C38 | C39 | Fe3 | -58.8(9) | C90 | C86 | C87 | Fe6 | -58.4(9) | |
| C42 | C38 | C39 | C40 | 1.1(14) | C90 | C86 | C87 | C88 | 1.7(14) | |
| C43 | Si3 | C33 | Fe3 | 42.9(11) | C91 | Si6 | C81 | Fe6 | 43.3(11) | |
| C43 | Si3 | C33 | C34 | 138.6(12) | C91 | Si6 | C81 | C82 | 140.7(12) | |
| C43 | Si3 | C33 | C37 | -44.7(12) | C91 | Si6 | C81 | C85 | -42.6(11) | |
| C44 | Si3 | C33 | Fe3 | 157.1(9) | C92 | Si6 | C81 | Fe6 | -76.5(11) | |
| C44 | Si3 | C33 | C34 | -107.2(12) | C92 | Si6 | C81 | C82 | 20.9(14) | |
| C44 | Si3 | C33 | C37 | 69.5(11) | C92 | Si6 | C81 | C85 | -162.4(10) | |
| C45 | Si3 | C33 | Fe3 | -77.6(10) | C93 | Si6 | C81 | Fe6 | 160.2(9) | |
| C45 | Si3 | C33 | C34 | 18.1(14) | C93 | Si6 | C81 | C82 | -102.4(13) | |
| C45 | Si3 | C33 | C37 | -165.2(10) | C93 | Si6 | C81 | C85 | 74.3(11) | |
| C46 | C34 | C35 | Fe3 | -120.3(11) | C94 | C82 | C83 | Fe6 | -121.4(11) | |
| C46 | C34 | C35 | C36 | 179.7(10) | C94 | C82 | C83 | C84 | 179.1(10) | |
| C47 | N3 | C46 | C34 | -60.6(13) | C95 | N6 | C94 | C82 | -61.9(12) | |
| C48 | N3 | C46 | C34 | 172.8(9) | C96 | N6 | C94 | C82 | 172.9(9) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H1 | 8046 | 7207 | 5626 | 46 |
| H3 | 7026 | 7751 | 6526 | 40 |
| H4 | 6628 | 7750 | 8098 | 42 |
| H5 | 8202 | 7676 | 9252 | 41 |
| H6 | 9637 | 8850 | 8830 | 85 |
| H7 | 9563 | 8869 | 7175 | 60 |
| H8 | 7826 | 8945 | 6386 | 60 |
| H9 | 6737 | 8999 | 7502 | 71 |
| H10 | 7855 | 8943 | 9096 | 98 |
| H11A | 10162 | 8173 | 9946 | 76 |
| H11B | 10984 | 7758 | 10304 | 76 |
| H11C | 9835 | 7625 | 10195 | 76 |
| H12A | 11226 | 7843 | 7656 | 83 |
| H12B | 11768 | 8032 | 8640 | 83 |
| H12C | 10838 | 8333 | 8086 | 83 |
| H13A | 10296 | 6732 | 9020 | 92 |
| H13B | 11409 | 6933 | 9154 | 92 |
| H13C | 10772 | 6844 | 8154 | 92 |
| H14A | 9775 | 7685 | 6630 | 39 |
| H14B | 8879 | 7989 | 6025 | 39 |
| H15A | 8965 | 6465 | 5882 | 92 |
| H15B | 8881 | 6718 | 6827 | 92 |
| H15C | 9886 | 6765 | 6455 | 92 |
| H16A | 9864 | 7364 | 5093 | 61 |
| H16B | 8797 | 7555 | 4584 | 61 |
| H16C | 9054 | 6972 | 4602 | 61 |
| H2 | 5294 | 6899 | 5561 | 38 |
| H19 | 6707 | 6339 | 6682 | 36 |
| H20 | 7560 | 6424 | 8341 | 31 |
| H21 | 6250 | 6545 | 9264 | 39 |
| H22 | 4223 | 5308 | 7953 | 47 |
| H23 | 5010 | 5216 | 6603 | 51 |
| H24 | 6850 | 5141 | 7175 | 47 |
| H25 | 7197 | 5189 | 8876 | 52 |
| H26 | 5548 | 5323 | 9345 | 51 |
| H27A | 3813 | 6480 | 10027 | 129 |
| H27B | 4965 | 6458 | 9995 | 129 |
| H27C | 4271 | 5984 | 9682 | 129 |
| H28A | 3116 | 5966 | 7547 | 135 |
| H28B | 2618 | 6499 | 7281 | 135 |
| H28C | 2421 | 6212 | 8162 | 135 |
| H29A | 3655 | 7405 | 7894 | 92 |
| H29B | 4233 | 7443 | 8926 | 92 |
| H29C | 3079 | 7308 | 8702 | 92 |
| H30A | 3934 | 6375 | 6429 | 43 |
| H30B | 4726 | 6107 | 5943 | 43 |
| H31A | 3728 | 7315 | 6277 | 54 |
| H31B | 4404 | 7621 | 5717 | 54 |
| H31C | 4883 | 7389 | 6686 | 54 |
| H32A | 3265 | 6732 | 4886 | 78 |
| H32B | 4160 | 6495 | 4495 | 78 |
| H32C | 3951 | 7083 | 4410 | 78 |
| H3A | 5502 | 5359 | 4226 | 33 |
| H35 | 4450 | 4723 | 3127 | 33 |
| H36 | 3844 | 4653 | 1433 | 39 |
| H37 | 5319 | 4768 | 696 | 38 |
| H38 | 7328 | 3695 | 2372 | 45 |
| H39 | 6426 | 3639 | 3680 | 43 |
| H40 | 4615 | 3463 | 3026 | 38 |
| H41 | 4378 | 3448 | 1307 | 43 |
| H42 | 6082 | 3584 | 915 | 48 |
| H43A | 7875 | 4181 | 1063 | 69 |
| H43B | 8095 | 4637 | 443 | 69 |
| H43C | 6985 | 4441 | 371 | 69 |
| H44A | 6835 | 5604 | 632 | 95 |
| H44B | 8007 | 5663 | 964 | 95 |
| H44C | 7275 | 5844 | 1603 | 95 |
| H45A | 8467 | 5111 | 3124 | 65 |
| H45B | 9133 | 4944 | 2419 | 65 |
| H45C | 8539 | 4534 | 2871 | 65 |
| H46A | 7190 | 4905 | 3747 | 32 |
| H46B | 6370 | 4608 | 4154 | 32 |
| H47A | 7110 | 5845 | 3714 | 76 |
| H47B | 6201 | 6117 | 4029 | 76 |
| H47C | 6019 | 5801 | 3107 | 76 |
| H48A | 7463 | 5413 | 5243 | 72 |
| H48B | 6585 | 5099 | 5528 | 72 |
| H48C | 6528 | 5696 | 5488 | 72 |
| H4A | 588 | 5577 | 4601 | 40 |
| H51 | 2017 | 5011 | 2823 | 42 |
| H52 | 1041 | 5002 | 1191 | 54 |
| H53 | -79 | 5740 | 978 | 38 |
| H54 | 1766 | 6862 | 1381 | 56 |
| H55 | 2873 | 6605 | 2881 | 61 |
| H56 | 3761 | 5837 | 2598 | 69 |
| H57 | 3150 | 5557 | 980 | 63 |
| H58 | 1899 | 6203 | 226 | 59 |
| H59A | -249 | 6802 | 943 | 73 |
| H59B | -1147 | 7054 | 1308 | 73 |
| H59C | -1233 | 6488 | 957 | 73 |
| H60A | -1657 | 6080 | 2719 | 68 |
| H60B | -1690 | 6645 | 3059 | 68 |
| H60C | -988 | 6246 | 3668 | 68 |
| H61A | 775 | 6933 | 3708 | 87 |
| H61B | 96 | 7333 | 3079 | 87 |
| H61C | 1065 | 7116 | 2782 | 87 |
| H62A | 1513 | 6177 | 4007 | 38 |
| H62B | 2396 | 5789 | 4028 | 38 |
| H63A | 1081 | 4854 | 4046 | 72 |
| H63B | 1321 | 4812 | 5129 | 72 |
| H63C | 2192 | 4925 | 4597 | 72 |
| H64A | 1523 | 5543 | 6056 | 83 |
| H64B | 1678 | 6075 | 5622 | 83 |
| H64C | 2514 | 5654 | 5691 | 83 |
| H5A | 3467 | 3533 | 5872 | 30 |
| H67 | 5614 | 4173 | 7609 | 31 |
| H68 | 5405 | 4159 | 9250 | 45 |
| H69 | 4548 | 3354 | 9510 | 36 |
| H70 | 6403 | 2327 | 8944 | 41 |
| H71 | 6763 | 2652 | 7482 | 45 |
| H72 | 7603 | 3508 | 7774 | 45 |
| H73 | 7691 | 3717 | 9452 | 52 |
| H74 | 6934 | 2979 | 10166 | 47 |
| H75A | 4251 | 2338 | 9557 | 78 |
| H75B | 3236 | 2069 | 9102 | 78 |
| H75C | 3236 | 2647 | 9381 | 78 |
| H76A | 2322 | 2977 | 7294 | 70 |
| H76B | 2153 | 2385 | 7262 | 70 |
| H76C | 2720 | 2646 | 6555 | 70 |
| H77A | 4592 | 2131 | 6954 | 70 |
| H77B | 4120 | 1741 | 7553 | 70 |
| H77C | 5145 | 2012 | 7972 | 70 |
| H78A | 4755 | 2980 | 6431 | 29 |
| H78B | 5552 | 3410 | 6412 | 29 |
| H79A | 4127 | 4290 | 6407 | 43 |
| H79B | 3830 | 4322 | 5324 | 43 |
| H79C | 4964 | 4252 | 5811 | 43 |
| H80A | 3774 | 3587 | 4419 | 52 |
| H80B | 4143 | 3061 | 4870 | 52 |
| H80C | 4928 | 3492 | 4803 | 52 |
| H6A | -1473 | 3973 | 6006 | 38 |
| H83 | -1899 | 4498 | 7243 | 29 |
| H84 | -1661 | 4494 | 8956 | 40 |
| H85 | 183 | 4395 | 9602 | 41 |
| H86 | 1328 | 5559 | 8096 | 45 |
| H87 | -142 | 5617 | 6780 | 40 |
| H88 | -1677 | 5727 | 7435 | 46 |
| H89 | -1180 | 5704 | 9161 | 50 |
| H90 | 704 | 5588 | 9552 | 44 |
| H91A | 3058 | 4548 | 9698 | 59 |
| H91B | 1999 | 4668 | 9930 | 59 |
| H91C | 2429 | 5016 | 9236 | 59 |
| H92A | 2161 | 4751 | 7266 | 92 |
| H92B | 2142 | 4171 | 7002 | 92 |
| H92C | 3083 | 4400 | 7676 | 92 |
| H93A | 2683 | 3517 | 8971 | 99 |
| H93B | 1636 | 3375 | 8352 | 99 |
| H93C | 1702 | 3536 | 9387 | 99 |
| H94A | 514 | 4333 | 6474 | 34 |
| H94B | -428 | 4687 | 6155 | 34 |
| H95A | 283 | 3388 | 6322 | 58 |
| H95B | -824 | 3176 | 6116 | 58 |
| H95C | -407 | 3460 | 7051 | 58 |
| H96A | -991 | 4270 | 4701 | 66 |
| H96B | -1069 | 3674 | 4647 | 66 |
| H96C | -8 | 3937 | 4908 | 66 |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| Cl6A | 0.679(7) | Cl6B | 0.321(7) |
Experimental
Single crystals of C96H156Cl6Fe6N6Si6 [3239] were []. A suitable crystal was selected and [] on a Xcalibur, Sapphire3 diffractometer. The crystal was kept at 173.15 K during data collection. Using Olex2 [1], the structure was solved with the ShelXS [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [3239]
Crystal Data for C96H156Cl6Fe6N6Si6 (M =2110.60 g/mol): monoclinic, space group P21 (no. 4), a = 13.7887(10) Å, b = 26.7489(19) Å, c = 15.0402(18) Å, β = 101.546(9)°, V = 5435.1(8) Å3, Z = 2, T = 173.15 K, μ(MoKα) = 1.037 mm-1, Dcalc = 1.290 g/cm3, 44583 reflections measured (4.732° ≤ 2Θ ≤ 52°), 21323 unique (Rint = 0.0984, Rsigma = 0.1960) which were used in all calculations. The final R1 was 0.0765 (I > 2σ(I)) and wR2 was 0.1450 (all data).
Refinement model description
Number of restraints - 13, number of constraints - unknown.
Details:
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All N(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) ≈ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C23) ≈ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
Sof(Cl6A)=1-FVAR(1)
Sof(Cl6B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
N1(H1), C5(H5), N2(H2), N3(H3A), N4(H4A), N5(H5A), C73(H73), N6(H6A)
4.b Secondary CH2 refined with riding coordinates:
C14(H14A,H14B), C30(H30A,H30B), C46(H46A,H46B), C62(H62A,H62B), C78(H78A,
H78B), C94(H94A,H94B)
4.c Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C19(H19), C20(H20),
C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C35(H35), C36(H36),
C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C51(H51),
C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C67(H67),
C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C83(H83),
C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
4.d Idealised Me refined as rotating group:
C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
H15C), C16(H16A,H16B,H16C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C43(H43A,H43B,H43C),
C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
H48C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,
H63B,H63C), C64(H64A,H64B,H64C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C91(H91A,H91B,
H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,
H96B,H96C)
This report has been created with Olex2, compiled on 2017.01.04 svn.r3372 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.