| Identification code | mo_B0110_0m |
| Empirical formula | C46H52Fe4N2O3Si2 |
| Formula weight | 960.47 |
| Temperature/K | 100.0 |
| Crystal system | orthorhombic |
| Space group | P212121 |
| a/Å | 12.9792(18) |
| b/Å | 14.0736(18) |
| c/Å | 23.484(3) |
| α/° | 90 |
| β/° | 90 |
| γ/° | 90 |
| Volume/Å3 | 4289.6(10) |
| Z | 4 |
| ρcalcg/cm3 | 1.487 |
| μ/mm‑1 | 1.425 |
| F(000) | 1992.0 |
| Crystal size/mm3 | 0.413 × 0.387 × 0.214 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 5.502 to 55.99 |
| Index ranges | -12 ≤ h ≤ 17, -13 ≤ k ≤ 18, -24 ≤ l ≤ 30 |
| Reflections collected | 30567 |
| Independent reflections | 10295 [Rint = 0.0442, Rsigma = 0.0536] |
| Data/restraints/parameters | 10295/0/526 |
| Goodness-of-fit on F2 | 1.027 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0333, wR2 = 0.0661 |
| Final R indexes [all data] | R1 = 0.0421, wR2 = 0.0688 |
| Largest diff. peak/hole / e Å-3 | 0.45/-0.44 |
| Flack parameter | -0.006(7) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Fe1 | 6373.6(4) | 9211.1(3) | 6833.0(2) | 16.30(11) |
| Fe2 | 7628.0(4) | 5858.7(3) | 8396.3(2) | 14.04(11) |
| Fe3 | 9733.5(4) | 3766.6(3) | 5998.2(2) | 14.16(11) |
| Fe4 | 5133.3(4) | 4496.1(3) | 5933.3(2) | 15.33(11) |
| Si1 | 7339.6(8) | 6955.0(6) | 7073.9(4) | 12.21(18) |
| Si2 | 7604.1(7) | 5186.4(6) | 6279.3(4) | 12.71(19) |
| O1 | 7228.3(19) | 5913.8(14) | 6776.3(9) | 16.1(5) |
| O2 | 8484(2) | 7388.2(16) | 7016.3(10) | 16.7(5) |
| O3 | 7805(2) | 5712.1(18) | 5677.6(10) | 18.7(5) |
| N1 | 7397(2) | 7512.2(18) | 5357.5(11) | 18.7(6) |
| N2 | 10281(2) | 6633.9(17) | 6722.1(11) | 16.3(6) |
| C1 | 6416(3) | 7773(2) | 6715.8(13) | 13.7(7) |
| C2 | 6517(3) | 8280(2) | 6181.0(13) | 15.7(7) |
| C3 | 5608(3) | 8846(2) | 6104.7(14) | 20.4(8) |
| C4 | 4952(3) | 8710(2) | 6577.9(14) | 20.7(7) |
| C5 | 5437(3) | 8055(2) | 6949.9(14) | 16.3(7) |
| C6 | 7760(3) | 9555(2) | 7178.5(15) | 23.3(8) |
| C7 | 7523(3) | 10187(2) | 6728.0(16) | 26.4(9) |
| C8 | 6591(3) | 10655(2) | 6860.1(16) | 28.0(9) |
| C9 | 6253(3) | 10319(2) | 7397.8(15) | 24.2(8) |
| C10 | 6976(3) | 9639(2) | 7595.0(15) | 21.0(8) |
| C11 | 7429(3) | 8274(2) | 5788.2(13) | 18.7(7) |
| C12 | 8348(3) | 7551(3) | 5015.1(16) | 28.1(9) |
| C13 | 6509(3) | 7619(3) | 4981.8(15) | 25.8(9) |
| C14 | 6980(3) | 6814(2) | 7832.9(13) | 12.8(7) |
| C15 | 7431(3) | 7289(2) | 8318.7(13) | 14.7(7) |
| C16 | 6945(3) | 6952(2) | 8822.7(14) | 16.7(7) |
| C17 | 6202(3) | 6271(2) | 8669.0(13) | 17.8(7) |
| C18 | 6218(3) | 6183(2) | 8062.6(13) | 15.0(7) |
| C19 | 8753(3) | 5114(2) | 7975.7(15) | 21.6(8) |
| C20 | 9178(3) | 5569(2) | 8461.4(14) | 21.8(8) |
| C21 | 8633(3) | 5235(2) | 8949.7(14) | 24.3(8) |
| C22 | 7887(3) | 4570(2) | 8762.2(16) | 25.8(8) |
| C23 | 7956(3) | 4496(2) | 8158.6(16) | 23.5(8) |
| C24 | 9874(3) | 4954(2) | 6481.8(12) | 14.9(7) |
| C25 | 8828(3) | 4614(2) | 6503.2(12) | 12.5(7) |
| C26 | 8886(3) | 3659(2) | 6729.3(12) | 14.9(7) |
| C27 | 9931(3) | 3433(2) | 6844.5(13) | 16.6(7) |
| C28 | 10541(3) | 4229(2) | 6690.5(13) | 15.3(7) |
| C29 | 10144(3) | 4133(3) | 5189.5(14) | 28.8(9) |
| C30 | 9115(3) | 3823(3) | 5197.7(14) | 24.9(8) |
| C31 | 9102(3) | 2873(3) | 5407.0(15) | 26.8(9) |
| C32 | 10136(4) | 2610(3) | 5522.9(15) | 30.8(10) |
| C33 | 10781(3) | 3383(3) | 5391.4(15) | 30.1(9) |
| C34 | 10247(3) | 5908(2) | 6269.8(13) | 16.4(7) |
| C35 | 10622(3) | 7542(2) | 6477.0(16) | 24.2(8) |
| C36 | 10983(3) | 6368(2) | 7184.8(15) | 21.4(8) |
| C37 | 6597(3) | 4264(2) | 6239.4(13) | 13.9(7) |
| C38 | 6361(3) | 3635(2) | 5773.5(13) | 16.8(7) |
| C39 | 5494(3) | 3077(2) | 5915.7(15) | 18.5(7) |
| C40 | 5163(3) | 3344(2) | 6475.1(13) | 17.4(7) |
| C41 | 5838(3) | 4067(2) | 6671.0(13) | 16.2(7) |
| C42 | 5048(3) | 5468(2) | 5290.4(14) | 26.0(9) |
| C43 | 4248(4) | 4803(3) | 5237.4(18) | 35.7(11) |
| C44 | 3639(3) | 4841(3) | 5740(2) | 38.6(11) |
| C45 | 4069(3) | 5546(3) | 6098.4(16) | 28.8(9) |
| C46 | 4939(3) | 5930(2) | 5824.4(14) | 20.9(8) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Fe1 | 18.3(3) | 13.08(19) | 17.5(2) | -0.13(18) | -4.2(2) | 1.9(2) |
| Fe2 | 15.2(3) | 13.54(19) | 13.3(2) | 2.22(17) | -0.2(2) | 3.14(19) |
| Fe3 | 16.8(3) | 13.93(19) | 11.8(2) | -0.87(17) | 0.1(2) | 1.04(19) |
| Fe4 | 14.1(3) | 16.2(2) | 15.6(2) | -0.04(17) | -2.3(2) | -0.51(19) |
| Si1 | 12.9(5) | 11.4(3) | 12.3(4) | 0.6(3) | -0.4(4) | 0.3(4) |
| Si2 | 13.6(5) | 11.6(3) | 12.8(4) | -0.2(3) | -0.9(4) | -0.1(4) |
| O1 | 19.5(13) | 13.9(10) | 15(1) | -0.3(8) | 0.4(10) | -0.4(10) |
| O2 | 13.3(14) | 14.6(10) | 22.1(12) | 1.6(9) | 0.7(11) | 0.5(10) |
| O3 | 22.5(15) | 15.7(12) | 18.0(12) | 3.4(9) | 2.7(11) | 3.4(11) |
| N1 | 24.9(18) | 17.8(12) | 13.3(12) | 1.8(10) | 1.8(13) | -1.4(13) |
| N2 | 14.7(15) | 13.7(11) | 20.5(14) | -1.2(10) | 0.7(13) | -1.3(11) |
| C1 | 14.4(18) | 12.7(13) | 14.1(15) | -2.2(11) | -4.6(14) | 0.3(13) |
| C2 | 15.5(19) | 15.9(14) | 15.8(15) | -2.1(12) | -2.7(15) | -0.3(13) |
| C3 | 25(2) | 17.4(15) | 19.2(17) | 2.3(13) | -8.9(15) | 1.9(15) |
| C4 | 16.4(19) | 18.9(15) | 26.9(17) | -2.1(13) | -4.2(16) | 1.9(14) |
| C5 | 15(2) | 16.2(14) | 17.4(16) | -0.3(12) | -2.6(14) | -0.9(13) |
| C6 | 17(2) | 20.9(15) | 32.1(19) | -8.3(14) | -6.2(17) | -1.9(15) |
| C7 | 32(2) | 21.4(15) | 25.4(18) | -2.6(14) | -1.6(18) | -10.2(16) |
| C8 | 39(3) | 12.8(15) | 32.1(19) | -0.7(14) | -13.5(19) | -0.5(15) |
| C9 | 24(2) | 20.4(16) | 28.3(18) | -9.7(14) | -7.6(18) | 4.8(16) |
| C10 | 23(2) | 19.0(15) | 20.9(17) | -2.6(13) | -6.1(16) | 1.9(15) |
| C11 | 22(2) | 18.0(14) | 15.7(15) | 2.9(12) | -2.0(15) | -2.6(14) |
| C12 | 36(3) | 26.2(18) | 21.7(17) | 2.5(15) | 11.5(18) | -5.7(17) |
| C13 | 36(2) | 24.4(17) | 17.3(16) | 0.9(14) | -7.2(18) | -4.5(17) |
| C14 | 9.9(18) | 12.8(14) | 15.7(15) | 0.9(11) | -1.1(14) | 2.4(12) |
| C15 | 16.5(19) | 12.9(12) | 14.7(14) | -0.4(11) | 1.3(14) | 1.3(13) |
| C16 | 20(2) | 16.7(14) | 13.5(15) | -0.4(12) | 1.3(15) | 3.8(14) |
| C17 | 19(2) | 16.7(15) | 17.8(15) | 3.6(13) | 5.2(15) | 4.2(14) |
| C18 | 12.9(18) | 13.9(13) | 18.2(15) | 0.6(12) | -1.6(14) | 1.0(13) |
| C19 | 20(2) | 22.2(16) | 22.4(17) | -0.9(14) | -0.7(17) | 10.3(15) |
| C20 | 17(2) | 25.5(17) | 22.8(17) | 0.1(14) | -2.4(16) | 8.9(15) |
| C21 | 27(2) | 29.5(17) | 16.7(16) | 6.2(14) | -3.6(17) | 11.1(17) |
| C22 | 26(2) | 18.7(16) | 32.1(19) | 11.4(15) | 1.9(18) | 8.0(16) |
| C23 | 25(2) | 14.2(14) | 30.9(19) | -1.0(14) | -3.3(17) | 5.8(15) |
| C24 | 17.3(19) | 14.6(14) | 12.7(14) | -2.5(11) | 0.7(15) | -1.3(13) |
| C25 | 13.5(18) | 14.7(14) | 9.2(14) | -2.0(11) | -1.7(13) | 0.1(12) |
| C26 | 16.1(19) | 15.0(14) | 13.7(15) | -0.1(11) | 0.4(14) | -2.1(13) |
| C27 | 20(2) | 17.8(14) | 12.5(14) | 1.5(12) | 0.5(15) | 0.8(14) |
| C28 | 11.7(17) | 20.1(14) | 14.1(15) | -2.5(12) | -1.6(13) | 2.1(13) |
| C29 | 44(3) | 27.5(17) | 14.5(15) | -0.4(14) | 6.9(18) | -3.9(19) |
| C30 | 30(2) | 32.0(18) | 12.3(15) | -5.3(14) | -5.5(16) | 6.1(18) |
| C31 | 32(2) | 28.6(19) | 19.6(17) | -10.1(15) | -1.0(18) | -6.8(18) |
| C32 | 51(3) | 23.9(17) | 17.4(16) | -5.4(14) | 2.6(19) | 12(2) |
| C33 | 23(2) | 48(2) | 18.6(18) | -9.5(17) | 2.4(17) | 7.2(19) |
| C34 | 14.9(18) | 15.9(14) | 18.4(15) | 0.7(12) | 1.1(15) | -2.5(14) |
| C35 | 25(2) | 15.4(15) | 32(2) | -2.0(14) | 5.2(17) | -4.4(15) |
| C36 | 16(2) | 24.4(17) | 24.1(17) | -6.2(14) | -1.6(16) | -1.7(15) |
| C37 | 12.3(18) | 12.9(13) | 16.3(15) | -0.1(12) | -2.6(14) | 1.6(13) |
| C38 | 15.3(19) | 18.1(14) | 17.0(15) | -2.4(12) | -0.8(15) | 1.5(14) |
| C39 | 19(2) | 14.7(14) | 21.6(17) | -2.3(13) | -5.6(16) | -1.8(13) |
| C40 | 16.0(19) | 16.9(14) | 19.2(16) | 2.5(12) | -3.1(15) | -4.4(14) |
| C41 | 19.1(19) | 16.0(14) | 13.6(15) | 0.2(12) | -2.6(14) | -0.3(13) |
| C42 | 34(3) | 25.1(16) | 18.9(16) | 6.6(14) | 1.3(17) | 12.2(17) |
| C43 | 48(3) | 25.7(18) | 33(2) | -4.5(17) | -24(2) | 9(2) |
| C44 | 16(2) | 35(2) | 65(3) | 18(2) | -13(2) | -0.7(19) |
| C45 | 26(2) | 34(2) | 26.2(19) | 7.1(16) | 6.1(17) | 13.1(18) |
| C46 | 21(2) | 17.7(15) | 23.4(17) | 0.4(13) | -6.3(16) | 3.4(15) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Fe1 | C1 | 2.044(3) | N1 | C11 | 1.474(4) | |
| Fe1 | C2 | 2.023(3) | N1 | C12 | 1.473(5) | |
| Fe1 | C3 | 2.043(3) | N1 | C13 | 1.459(5) | |
| Fe1 | C4 | 2.064(4) | N2 | C34 | 1.474(4) | |
| Fe1 | C5 | 2.050(3) | N2 | C35 | 1.470(4) | |
| Fe1 | C6 | 2.033(4) | N2 | C36 | 1.467(5) | |
| Fe1 | C7 | 2.043(4) | C1 | C2 | 1.451(4) | |
| Fe1 | C8 | 2.052(3) | C1 | C5 | 1.440(5) | |
| Fe1 | C9 | 2.053(3) | C2 | C3 | 1.434(5) | |
| Fe1 | C10 | 2.043(3) | C2 | C11 | 1.501(5) | |
| Fe2 | C14 | 2.065(3) | C3 | C4 | 1.413(5) | |
| Fe2 | C15 | 2.038(3) | C4 | C5 | 1.417(4) | |
| Fe2 | C16 | 2.039(3) | C6 | C7 | 1.417(5) | |
| Fe2 | C17 | 2.042(4) | C6 | C10 | 1.417(5) | |
| Fe2 | C18 | 2.042(3) | C7 | C8 | 1.411(6) | |
| Fe2 | C19 | 2.050(4) | C8 | C9 | 1.417(5) | |
| Fe2 | C20 | 2.058(4) | C9 | C10 | 1.418(5) | |
| Fe2 | C21 | 2.040(3) | C14 | C15 | 1.447(4) | |
| Fe2 | C22 | 2.035(3) | C14 | C18 | 1.434(4) | |
| Fe2 | C23 | 2.042(3) | C15 | C16 | 1.423(5) | |
| Fe3 | C24 | 2.028(3) | C16 | C17 | 1.406(5) | |
| Fe3 | C25 | 2.052(3) | C17 | C18 | 1.429(4) | |
| Fe3 | C26 | 2.045(3) | C19 | C20 | 1.420(5) | |
| Fe3 | C27 | 2.058(3) | C19 | C23 | 1.417(5) | |
| Fe3 | C28 | 2.041(3) | C20 | C21 | 1.426(5) | |
| Fe3 | C29 | 2.039(3) | C21 | C22 | 1.417(5) | |
| Fe3 | C30 | 2.046(3) | C22 | C23 | 1.424(5) | |
| Fe3 | C31 | 2.045(4) | C24 | C25 | 1.441(5) | |
| Fe3 | C32 | 2.042(3) | C24 | C28 | 1.424(4) | |
| Fe3 | C33 | 2.042(4) | C24 | C34 | 1.512(4) | |
| Fe4 | C37 | 2.057(3) | C25 | C26 | 1.447(4) | |
| Fe4 | C38 | 2.037(3) | C26 | C27 | 1.420(5) | |
| Fe4 | C39 | 2.052(3) | C27 | C28 | 1.420(4) | |
| Fe4 | C40 | 2.061(3) | C29 | C30 | 1.405(6) | |
| Fe4 | C41 | 2.050(3) | C29 | C33 | 1.423(5) | |
| Fe4 | C42 | 2.040(3) | C30 | C31 | 1.424(5) | |
| Fe4 | C43 | 2.044(4) | C31 | C32 | 1.419(6) | |
| Fe4 | C44 | 2.050(4) | C32 | C33 | 1.407(6) | |
| Fe4 | C45 | 2.060(4) | C37 | C38 | 1.440(4) | |
| Fe4 | C46 | 2.050(3) | C37 | C41 | 1.440(5) | |
| Si1 | O1 | 1.630(2) | C38 | C39 | 1.413(5) | |
| Si1 | O2 | 1.611(3) | C39 | C40 | 1.432(5) | |
| Si1 | C1 | 1.863(3) | C40 | C41 | 1.419(4) | |
| Si1 | C14 | 1.853(3) | C42 | C43 | 1.404(6) | |
| Si2 | O1 | 1.627(2) | C42 | C46 | 1.420(5) | |
| Si2 | O3 | 1.616(3) | C43 | C44 | 1.422(6) | |
| Si2 | C25 | 1.857(3) | C44 | C45 | 1.416(6) | |
| Si2 | C37 | 1.845(3) | C45 | C46 | 1.407(5) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| C1 | Fe1 | C4 | 69.29(13) | C44 | Fe4 | C39 | 116.22(16) | |
| C1 | Fe1 | C5 | 41.20(13) | C44 | Fe4 | C40 | 109.89(16) | |
| C1 | Fe1 | C8 | 168.85(15) | C44 | Fe4 | C41 | 132.73(17) | |
| C1 | Fe1 | C9 | 147.30(14) | C44 | Fe4 | C45 | 40.30(17) | |
| C2 | Fe1 | C1 | 41.79(12) | C44 | Fe4 | C46 | 67.86(16) | |
| C2 | Fe1 | C3 | 41.29(13) | C45 | Fe4 | C40 | 117.44(14) | |
| C2 | Fe1 | C4 | 68.98(14) | C46 | Fe4 | C37 | 108.26(14) | |
| C2 | Fe1 | C5 | 69.02(13) | C46 | Fe4 | C39 | 169.71(14) | |
| C2 | Fe1 | C6 | 112.01(15) | C46 | Fe4 | C40 | 148.61(13) | |
| C2 | Fe1 | C7 | 106.09(15) | C46 | Fe4 | C45 | 40.05(15) | |
| C2 | Fe1 | C8 | 130.67(14) | O1 | Si1 | C1 | 107.75(13) | |
| C2 | Fe1 | C9 | 170.91(14) | O1 | Si1 | C14 | 107.07(13) | |
| C2 | Fe1 | C10 | 144.90(14) | O2 | Si1 | O1 | 112.70(13) | |
| C3 | Fe1 | C1 | 69.60(13) | O2 | Si1 | C1 | 108.77(14) | |
| C3 | Fe1 | C4 | 40.25(14) | O2 | Si1 | C14 | 110.70(14) | |
| C3 | Fe1 | C5 | 67.94(13) | C14 | Si1 | C1 | 109.78(15) | |
| C3 | Fe1 | C8 | 109.97(14) | O1 | Si2 | C25 | 109.04(13) | |
| C3 | Fe1 | C9 | 133.99(15) | O1 | Si2 | C37 | 105.46(14) | |
| C3 | Fe1 | C10 | 173.20(15) | O3 | Si2 | O1 | 112.79(12) | |
| C5 | Fe1 | C4 | 40.31(13) | O3 | Si2 | C25 | 107.98(14) | |
| C5 | Fe1 | C8 | 149.70(16) | O3 | Si2 | C37 | 113.07(14) | |
| C5 | Fe1 | C9 | 118.12(15) | C37 | Si2 | C25 | 108.36(14) | |
| C6 | Fe1 | C1 | 105.42(14) | Si2 | O1 | Si1 | 147.84(16) | |
| C6 | Fe1 | C3 | 145.51(15) | C12 | N1 | C11 | 108.9(3) | |
| C6 | Fe1 | C4 | 171.37(14) | C13 | N1 | C11 | 111.2(3) | |
| C6 | Fe1 | C5 | 131.36(14) | C13 | N1 | C12 | 109.1(3) | |
| C6 | Fe1 | C7 | 40.69(15) | C35 | N2 | C34 | 109.2(2) | |
| C6 | Fe1 | C8 | 68.29(15) | C36 | N2 | C34 | 112.1(3) | |
| C6 | Fe1 | C9 | 68.21(15) | C36 | N2 | C35 | 108.9(3) | |
| C6 | Fe1 | C10 | 40.68(15) | Si1 | C1 | Fe1 | 124.63(16) | |
| C7 | Fe1 | C1 | 129.09(15) | C2 | C1 | Fe1 | 68.36(16) | |
| C7 | Fe1 | C3 | 115.01(14) | C2 | C1 | Si1 | 129.6(3) | |
| C7 | Fe1 | C4 | 147.92(14) | C5 | C1 | Fe1 | 69.62(17) | |
| C7 | Fe1 | C5 | 169.49(15) | C5 | C1 | Si1 | 124.5(2) | |
| C7 | Fe1 | C8 | 40.30(16) | C5 | C1 | C2 | 105.9(3) | |
| C7 | Fe1 | C9 | 67.82(16) | C1 | C2 | Fe1 | 69.85(17) | |
| C7 | Fe1 | C10 | 68.18(15) | C1 | C2 | C11 | 126.9(3) | |
| C8 | Fe1 | C4 | 118.05(15) | C3 | C2 | Fe1 | 70.09(18) | |
| C8 | Fe1 | C9 | 40.40(15) | C3 | C2 | C1 | 107.9(3) | |
| C9 | Fe1 | C4 | 112.27(15) | C3 | C2 | C11 | 125.1(3) | |
| C10 | Fe1 | C1 | 113.55(13) | C11 | C2 | Fe1 | 122.8(2) | |
| C10 | Fe1 | C4 | 134.17(15) | C2 | C3 | Fe1 | 68.61(18) | |
| C10 | Fe1 | C5 | 110.09(14) | C4 | C3 | Fe1 | 70.67(19) | |
| C10 | Fe1 | C8 | 68.19(14) | C4 | C3 | C2 | 108.8(3) | |
| C10 | Fe1 | C9 | 40.51(14) | C3 | C4 | Fe1 | 69.1(2) | |
| C15 | Fe2 | C14 | 41.30(12) | C3 | C4 | C5 | 107.8(3) | |
| C15 | Fe2 | C16 | 40.87(13) | C5 | C4 | Fe1 | 69.30(19) | |
| C15 | Fe2 | C17 | 68.54(13) | C1 | C5 | Fe1 | 69.18(18) | |
| C15 | Fe2 | C18 | 68.46(13) | C4 | C5 | Fe1 | 70.39(19) | |
| C15 | Fe2 | C19 | 123.44(14) | C4 | C5 | C1 | 109.6(3) | |
| C15 | Fe2 | C20 | 108.95(15) | C7 | C6 | Fe1 | 70.0(2) | |
| C15 | Fe2 | C21 | 124.19(15) | C10 | C6 | Fe1 | 70.1(2) | |
| C15 | Fe2 | C23 | 158.36(14) | C10 | C6 | C7 | 107.8(3) | |
| C16 | Fe2 | C14 | 69.29(13) | C6 | C7 | Fe1 | 69.3(2) | |
| C16 | Fe2 | C17 | 40.32(14) | C8 | C7 | Fe1 | 70.2(2) | |
| C16 | Fe2 | C18 | 68.29(13) | C8 | C7 | C6 | 108.4(3) | |
| C16 | Fe2 | C19 | 158.75(15) | C7 | C8 | Fe1 | 69.49(19) | |
| C16 | Fe2 | C20 | 122.56(15) | C7 | C8 | C9 | 107.8(3) | |
| C16 | Fe2 | C21 | 106.85(14) | C9 | C8 | Fe1 | 69.84(19) | |
| C16 | Fe2 | C23 | 159.01(14) | C8 | C9 | Fe1 | 69.76(19) | |
| C17 | Fe2 | C14 | 69.34(13) | C8 | C9 | C10 | 108.1(3) | |
| C17 | Fe2 | C18 | 40.97(12) | C10 | C9 | Fe1 | 69.37(19) | |
| C17 | Fe2 | C19 | 160.25(14) | C6 | C10 | Fe1 | 69.3(2) | |
| C17 | Fe2 | C20 | 156.71(13) | C6 | C10 | C9 | 107.8(3) | |
| C17 | Fe2 | C23 | 122.78(15) | C9 | C10 | Fe1 | 70.12(19) | |
| C18 | Fe2 | C14 | 40.87(13) | N1 | C11 | C2 | 113.9(3) | |
| C18 | Fe2 | C19 | 124.56(14) | Si1 | C14 | Fe2 | 125.70(17) | |
| C18 | Fe2 | C20 | 161.54(13) | C15 | C14 | Fe2 | 68.35(17) | |
| C19 | Fe2 | C14 | 108.30(13) | C15 | C14 | Si1 | 127.3(2) | |
| C19 | Fe2 | C20 | 40.43(14) | C18 | C14 | Fe2 | 68.72(17) | |
| C20 | Fe2 | C14 | 125.08(14) | C18 | C14 | Si1 | 127.0(2) | |
| C21 | Fe2 | C14 | 161.56(15) | C18 | C14 | C15 | 105.6(3) | |
| C21 | Fe2 | C17 | 120.12(14) | C14 | C15 | Fe2 | 70.36(16) | |
| C21 | Fe2 | C18 | 156.01(14) | C16 | C15 | Fe2 | 69.61(17) | |
| C21 | Fe2 | C19 | 68.40(14) | C16 | C15 | C14 | 108.7(3) | |
| C21 | Fe2 | C20 | 40.74(14) | C15 | C16 | Fe2 | 69.52(18) | |
| C21 | Fe2 | C23 | 68.71(15) | C17 | C16 | Fe2 | 69.96(19) | |
| C22 | Fe2 | C14 | 156.64(15) | C17 | C16 | C15 | 108.6(3) | |
| C22 | Fe2 | C15 | 159.90(14) | C16 | C17 | Fe2 | 69.7(2) | |
| C22 | Fe2 | C16 | 122.49(15) | C16 | C17 | C18 | 107.8(3) | |
| C22 | Fe2 | C17 | 105.70(15) | C18 | C17 | Fe2 | 69.5(2) | |
| C22 | Fe2 | C18 | 120.62(15) | C14 | C18 | Fe2 | 70.40(19) | |
| C22 | Fe2 | C19 | 68.29(15) | C17 | C18 | Fe2 | 69.5(2) | |
| C22 | Fe2 | C20 | 68.30(16) | C17 | C18 | C14 | 109.3(3) | |
| C22 | Fe2 | C21 | 40.69(15) | C20 | C19 | Fe2 | 70.1(2) | |
| C22 | Fe2 | C23 | 40.89(15) | C23 | C19 | Fe2 | 69.4(2) | |
| C23 | Fe2 | C14 | 121.40(13) | C23 | C19 | C20 | 108.5(3) | |
| C23 | Fe2 | C18 | 106.97(14) | C19 | C20 | Fe2 | 69.5(2) | |
| C23 | Fe2 | C19 | 40.52(14) | C19 | C20 | C21 | 107.8(3) | |
| C23 | Fe2 | C20 | 68.30(15) | C21 | C20 | Fe2 | 68.9(2) | |
| C24 | Fe3 | C25 | 41.37(13) | C20 | C21 | Fe2 | 70.3(2) | |
| C24 | Fe3 | C26 | 68.86(12) | C22 | C21 | Fe2 | 69.48(19) | |
| C24 | Fe3 | C27 | 68.66(12) | C22 | C21 | C20 | 107.8(3) | |
| C24 | Fe3 | C28 | 40.97(13) | C21 | C22 | Fe2 | 69.83(19) | |
| C24 | Fe3 | C29 | 106.83(14) | C21 | C22 | C23 | 108.3(3) | |
| C24 | Fe3 | C30 | 121.20(14) | C23 | C22 | Fe2 | 69.82(19) | |
| C24 | Fe3 | C31 | 157.34(15) | C19 | C23 | Fe2 | 70.06(19) | |
| C24 | Fe3 | C32 | 160.00(17) | C19 | C23 | C22 | 107.6(3) | |
| C24 | Fe3 | C33 | 123.26(16) | C22 | C23 | Fe2 | 69.3(2) | |
| C25 | Fe3 | C27 | 69.26(12) | C25 | C24 | Fe3 | 70.19(17) | |
| C26 | Fe3 | C25 | 41.35(12) | C25 | C24 | C34 | 127.4(3) | |
| C26 | Fe3 | C27 | 40.49(13) | C28 | C24 | Fe3 | 70.01(17) | |
| C26 | Fe3 | C30 | 124.29(15) | C28 | C24 | C25 | 108.9(3) | |
| C28 | Fe3 | C25 | 69.43(13) | C28 | C24 | C34 | 123.7(3) | |
| C28 | Fe3 | C26 | 68.37(13) | C34 | C24 | Fe3 | 125.2(2) | |
| C28 | Fe3 | C27 | 40.52(12) | Si2 | C25 | Fe3 | 125.35(15) | |
| C28 | Fe3 | C30 | 157.08(14) | C24 | C25 | Fe3 | 68.44(17) | |
| C28 | Fe3 | C31 | 160.56(14) | C24 | C25 | Si2 | 130.7(2) | |
| C28 | Fe3 | C32 | 123.94(15) | C24 | C25 | C26 | 105.8(3) | |
| C28 | Fe3 | C33 | 107.35(15) | C26 | C25 | Fe3 | 69.08(17) | |
| C29 | Fe3 | C25 | 122.75(14) | C26 | C25 | Si2 | 123.5(3) | |
| C29 | Fe3 | C26 | 160.28(16) | C25 | C26 | Fe3 | 69.57(17) | |
| C29 | Fe3 | C27 | 157.63(16) | C27 | C26 | Fe3 | 70.26(19) | |
| C29 | Fe3 | C28 | 121.80(16) | C27 | C26 | C25 | 109.1(3) | |
| C29 | Fe3 | C30 | 40.23(16) | C26 | C27 | Fe3 | 69.26(18) | |
| C29 | Fe3 | C31 | 68.15(16) | C28 | C27 | Fe3 | 69.09(18) | |
| C29 | Fe3 | C32 | 68.02(15) | C28 | C27 | C26 | 107.9(3) | |
| C29 | Fe3 | C33 | 40.81(15) | C24 | C28 | Fe3 | 69.02(17) | |
| C30 | Fe3 | C25 | 106.49(14) | C27 | C28 | Fe3 | 70.38(19) | |
| C30 | Fe3 | C27 | 160.93(15) | C27 | C28 | C24 | 108.3(3) | |
| C31 | Fe3 | C25 | 121.32(15) | C30 | C29 | Fe3 | 70.2(2) | |
| C31 | Fe3 | C26 | 107.98(15) | C30 | C29 | C33 | 108.5(3) | |
| C31 | Fe3 | C27 | 124.42(14) | C33 | C29 | Fe3 | 69.7(2) | |
| C31 | Fe3 | C30 | 40.76(15) | C29 | C30 | Fe3 | 69.6(2) | |
| C32 | Fe3 | C25 | 157.80(16) | C29 | C30 | C31 | 108.0(4) | |
| C32 | Fe3 | C26 | 122.53(14) | C31 | C30 | Fe3 | 69.6(2) | |
| C32 | Fe3 | C27 | 108.30(14) | C30 | C31 | Fe3 | 69.7(2) | |
| C32 | Fe3 | C30 | 68.22(15) | C32 | C31 | Fe3 | 69.6(2) | |
| C32 | Fe3 | C31 | 40.64(17) | C32 | C31 | C30 | 107.4(4) | |
| C32 | Fe3 | C33 | 40.30(16) | C31 | C32 | Fe3 | 69.8(2) | |
| C33 | Fe3 | C25 | 159.79(15) | C33 | C32 | Fe3 | 69.9(2) | |
| C33 | Fe3 | C26 | 157.60(15) | C33 | C32 | C31 | 108.6(3) | |
| C33 | Fe3 | C27 | 122.04(15) | C29 | C33 | Fe3 | 69.5(2) | |
| C33 | Fe3 | C30 | 68.29(16) | C32 | C33 | Fe3 | 69.8(2) | |
| C33 | Fe3 | C31 | 68.32(17) | C32 | C33 | C29 | 107.5(4) | |
| C37 | Fe4 | C40 | 69.02(14) | N2 | C34 | C24 | 112.8(2) | |
| C37 | Fe4 | C45 | 131.86(15) | Si2 | C37 | Fe4 | 124.08(16) | |
| C38 | Fe4 | C37 | 41.18(12) | C38 | C37 | Fe4 | 68.67(19) | |
| C38 | Fe4 | C39 | 40.43(13) | C38 | C37 | Si2 | 128.4(3) | |
| C38 | Fe4 | C40 | 68.36(14) | C38 | C37 | C41 | 105.7(3) | |
| C38 | Fe4 | C41 | 68.36(13) | C41 | C37 | Fe4 | 69.22(19) | |
| C38 | Fe4 | C42 | 107.75(14) | C41 | C37 | Si2 | 125.8(2) | |
| C38 | Fe4 | C43 | 114.72(15) | C37 | C38 | Fe4 | 70.15(19) | |
| C38 | Fe4 | C44 | 147.19(16) | C39 | C38 | Fe4 | 70.33(19) | |
| C38 | Fe4 | C45 | 170.46(15) | C39 | C38 | C37 | 109.3(3) | |
| C38 | Fe4 | C46 | 131.21(14) | C38 | C39 | Fe4 | 69.24(18) | |
| C39 | Fe4 | C37 | 69.01(13) | C38 | C39 | C40 | 108.0(3) | |
| C39 | Fe4 | C40 | 40.76(13) | C40 | C39 | Fe4 | 69.97(18) | |
| C39 | Fe4 | C45 | 148.80(16) | C39 | C40 | Fe4 | 69.26(18) | |
| C41 | Fe4 | C37 | 41.05(13) | C41 | C40 | Fe4 | 69.40(17) | |
| C41 | Fe4 | C39 | 68.19(13) | C41 | C40 | C39 | 107.5(3) | |
| C41 | Fe4 | C40 | 40.38(12) | C37 | C41 | Fe4 | 69.73(18) | |
| C41 | Fe4 | C45 | 110.58(14) | C40 | C41 | Fe4 | 70.22(18) | |
| C41 | Fe4 | C46 | 116.76(13) | C40 | C41 | C37 | 109.4(3) | |
| C42 | Fe4 | C37 | 114.52(15) | C43 | C42 | Fe4 | 70.0(2) | |
| C42 | Fe4 | C39 | 130.55(14) | C43 | C42 | C46 | 108.1(4) | |
| C42 | Fe4 | C40 | 170.11(13) | C46 | C42 | Fe4 | 70.06(19) | |
| C42 | Fe4 | C41 | 147.88(15) | C42 | C43 | Fe4 | 69.8(2) | |
| C42 | Fe4 | C43 | 40.22(16) | C42 | C43 | C44 | 108.2(4) | |
| C42 | Fe4 | C44 | 68.08(17) | C44 | C43 | Fe4 | 69.9(2) | |
| C42 | Fe4 | C45 | 67.78(14) | C43 | C44 | Fe4 | 69.4(2) | |
| C42 | Fe4 | C46 | 40.62(13) | C45 | C44 | Fe4 | 70.2(2) | |
| C43 | Fe4 | C37 | 146.32(17) | C45 | C44 | C43 | 107.5(4) | |
| C43 | Fe4 | C39 | 108.52(15) | C44 | C45 | Fe4 | 69.5(2) | |
| C43 | Fe4 | C40 | 132.08(16) | C46 | C45 | Fe4 | 69.6(2) | |
| C43 | Fe4 | C41 | 171.40(17) | C46 | C45 | C44 | 108.3(3) | |
| C43 | Fe4 | C44 | 40.67(18) | C42 | C46 | Fe4 | 69.32(18) | |
| C43 | Fe4 | C45 | 67.80(16) | C45 | C46 | Fe4 | 70.3(2) | |
| C43 | Fe4 | C46 | 67.88(15) | C45 | C46 | C42 | 107.9(3) | |
| C44 | Fe4 | C37 | 171.28(17) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| O2 | H2 | N2 | 0.84(4) | 1.84(5) | 2.654(4) | 163(4) |
| O3 | H3 | N1 | 0.65(5) | 2.06(5) | 2.695(4) | 166(6) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | C1 | C2 | C3 | -60.0(2) | C5 | C1 | C2 | Fe1 | 59.8(2) | |
| Fe1 | C1 | C2 | C11 | 116.5(3) | C5 | C1 | C2 | C3 | -0.2(3) | |
| Fe1 | C1 | C5 | C4 | 58.9(2) | C5 | C1 | C2 | C11 | 176.3(3) | |
| Fe1 | C2 | C3 | C4 | -59.4(2) | C6 | C7 | C8 | Fe1 | -58.9(2) | |
| Fe1 | C2 | C11 | N1 | 177.6(2) | C6 | C7 | C8 | C9 | 0.6(4) | |
| Fe1 | C3 | C4 | C5 | -58.7(2) | C7 | C6 | C10 | Fe1 | 60.1(2) | |
| Fe1 | C4 | C5 | C1 | -58.2(2) | C7 | C6 | C10 | C9 | 0.4(4) | |
| Fe1 | C6 | C7 | C8 | 59.5(2) | C7 | C8 | C9 | Fe1 | -59.3(2) | |
| Fe1 | C6 | C10 | C9 | -59.8(2) | C7 | C8 | C9 | C10 | -0.4(4) | |
| Fe1 | C7 | C8 | C9 | 59.6(2) | C8 | C9 | C10 | Fe1 | -59.2(2) | |
| Fe1 | C8 | C9 | C10 | 58.9(2) | C8 | C9 | C10 | C6 | 0.0(4) | |
| Fe1 | C9 | C10 | C6 | 59.2(2) | C10 | C6 | C7 | Fe1 | -60.1(2) | |
| Fe2 | C14 | C15 | C16 | -59.2(2) | C10 | C6 | C7 | C8 | -0.6(4) | |
| Fe2 | C14 | C18 | C17 | 58.7(2) | C11 | C2 | C3 | Fe1 | -116.7(3) | |
| Fe2 | C15 | C16 | C17 | -59.3(2) | C11 | C2 | C3 | C4 | -176.1(3) | |
| Fe2 | C16 | C17 | C18 | -59.4(2) | C12 | N1 | C11 | C2 | -177.5(3) | |
| Fe2 | C17 | C18 | C14 | -59.3(2) | C13 | N1 | C11 | C2 | 62.1(3) | |
| Fe2 | C19 | C20 | C21 | 58.5(2) | C14 | Si1 | O1 | Si2 | -152.0(3) | |
| Fe2 | C19 | C23 | C22 | -59.4(2) | C14 | Si1 | C1 | Fe1 | 73.3(2) | |
| Fe2 | C20 | C21 | C22 | 59.6(2) | C14 | Si1 | C1 | C2 | 162.7(3) | |
| Fe2 | C21 | C22 | C23 | 59.4(2) | C14 | Si1 | C1 | C5 | -14.4(3) | |
| Fe2 | C22 | C23 | C19 | 59.8(2) | C14 | C15 | C16 | Fe2 | 59.7(2) | |
| Fe3 | C24 | C25 | Si2 | -118.7(2) | C14 | C15 | C16 | C17 | 0.4(4) | |
| Fe3 | C24 | C25 | C26 | 59.28(19) | C15 | C14 | C18 | Fe2 | -58.7(2) | |
| Fe3 | C24 | C28 | C27 | -59.6(2) | C15 | C14 | C18 | C17 | 0.1(4) | |
| Fe3 | C24 | C34 | N2 | -179.2(2) | C15 | C16 | C17 | Fe2 | 59.0(2) | |
| Fe3 | C25 | C26 | C27 | 59.3(2) | C15 | C16 | C17 | C18 | -0.4(4) | |
| Fe3 | C26 | C27 | C28 | 58.4(2) | C16 | C17 | C18 | Fe2 | 59.5(2) | |
| Fe3 | C27 | C28 | C24 | 58.8(2) | C16 | C17 | C18 | C14 | 0.2(4) | |
| Fe3 | C29 | C30 | C31 | -59.2(2) | C18 | C14 | C15 | Fe2 | 58.9(2) | |
| Fe3 | C29 | C33 | C32 | 59.7(2) | C18 | C14 | C15 | C16 | -0.3(3) | |
| Fe3 | C30 | C31 | C32 | -59.6(2) | C19 | C20 | C21 | Fe2 | -58.8(2) | |
| Fe3 | C31 | C32 | C33 | -59.3(2) | C19 | C20 | C21 | C22 | 0.7(4) | |
| Fe3 | C32 | C33 | C29 | -59.5(2) | C20 | C19 | C23 | Fe2 | 59.4(2) | |
| Fe4 | C37 | C38 | C39 | -59.6(2) | C20 | C19 | C23 | C22 | 0.0(4) | |
| Fe4 | C37 | C41 | C40 | 59.2(2) | C20 | C21 | C22 | Fe2 | -60.1(2) | |
| Fe4 | C38 | C39 | C40 | -59.4(2) | C20 | C21 | C22 | C23 | -0.7(4) | |
| Fe4 | C39 | C40 | C41 | -59.1(2) | C21 | C22 | C23 | Fe2 | -59.4(2) | |
| Fe4 | C40 | C41 | C37 | -58.9(2) | C21 | C22 | C23 | C19 | 0.4(4) | |
| Fe4 | C42 | C43 | C44 | 59.5(3) | C23 | C19 | C20 | Fe2 | -59.0(2) | |
| Fe4 | C42 | C46 | C45 | -60.0(2) | C23 | C19 | C20 | C21 | -0.5(4) | |
| Fe4 | C43 | C44 | C45 | 60.2(3) | C24 | C25 | C26 | Fe3 | -58.87(19) | |
| Fe4 | C44 | C45 | C46 | 58.9(3) | C24 | C25 | C26 | C27 | 0.4(3) | |
| Fe4 | C45 | C46 | C42 | 59.4(2) | C25 | Si2 | O1 | Si1 | 80.5(3) | |
| Si1 | C1 | C2 | Fe1 | -117.7(3) | C25 | Si2 | C37 | Fe4 | -173.53(17) | |
| Si1 | C1 | C2 | C3 | -177.7(2) | C25 | Si2 | C37 | C38 | -84.9(3) | |
| Si1 | C1 | C2 | C11 | -1.2(5) | C25 | Si2 | C37 | C41 | 98.8(3) | |
| Si1 | C1 | C5 | Fe1 | 118.7(2) | C25 | C24 | C28 | Fe3 | 59.6(2) | |
| Si1 | C1 | C5 | C4 | 177.6(2) | C25 | C24 | C28 | C27 | 0.0(3) | |
| Si1 | C14 | C15 | Fe2 | -119.1(3) | C25 | C24 | C34 | N2 | 89.8(4) | |
| Si1 | C14 | C15 | C16 | -178.3(2) | C25 | C26 | C27 | Fe3 | -58.9(2) | |
| Si1 | C14 | C18 | Fe2 | 119.4(3) | C25 | C26 | C27 | C28 | -0.4(3) | |
| Si1 | C14 | C18 | C17 | 178.1(2) | C26 | C27 | C28 | Fe3 | -58.5(2) | |
| Si2 | C25 | C26 | Fe3 | 119.3(2) | C26 | C27 | C28 | C24 | 0.3(3) | |
| Si2 | C25 | C26 | C27 | 178.6(2) | C28 | C24 | C25 | Fe3 | -59.5(2) | |
| Si2 | C37 | C38 | Fe4 | -117.3(3) | C28 | C24 | C25 | Si2 | -178.3(2) | |
| Si2 | C37 | C38 | C39 | -176.9(2) | C28 | C24 | C25 | C26 | -0.2(3) | |
| Si2 | C37 | C41 | Fe4 | 117.7(2) | C28 | C24 | C34 | N2 | -91.1(4) | |
| Si2 | C37 | C41 | C40 | 176.9(2) | C29 | C30 | C31 | Fe3 | 59.3(2) | |
| O1 | Si1 | C1 | Fe1 | -170.41(18) | C29 | C30 | C31 | C32 | -0.3(4) | |
| O1 | Si1 | C1 | C2 | -81.0(3) | C30 | C29 | C33 | Fe3 | -59.7(2) | |
| O1 | Si1 | C1 | C5 | 101.8(3) | C30 | C29 | C33 | C32 | 0.1(4) | |
| O1 | Si1 | C14 | Fe2 | 55.0(2) | C30 | C31 | C32 | Fe3 | 59.6(2) | |
| O1 | Si1 | C14 | C15 | 143.6(3) | C30 | C31 | C32 | C33 | 0.3(4) | |
| O1 | Si1 | C14 | C18 | -34.0(3) | C31 | C32 | C33 | Fe3 | 59.2(2) | |
| O1 | Si2 | C25 | Fe3 | -171.76(16) | C31 | C32 | C33 | C29 | -0.2(4) | |
| O1 | Si2 | C25 | C24 | -80.8(3) | C33 | C29 | C30 | Fe3 | 59.4(2) | |
| O1 | Si2 | C25 | C26 | 101.4(3) | C33 | C29 | C30 | C31 | 0.2(4) | |
| O1 | Si2 | C37 | Fe4 | 69.8(2) | C34 | C24 | C25 | Fe3 | 119.7(3) | |
| O1 | Si2 | C37 | C38 | 158.4(3) | C34 | C24 | C25 | Si2 | 1.0(5) | |
| O1 | Si2 | C37 | C41 | -17.8(3) | C34 | C24 | C25 | C26 | 179.0(3) | |
| O2 | Si1 | O1 | Si2 | -30.0(3) | C34 | C24 | C28 | Fe3 | -119.6(3) | |
| O2 | Si1 | C1 | Fe1 | -48.0(2) | C34 | C24 | C28 | C27 | -179.3(3) | |
| O2 | Si1 | C1 | C2 | 41.4(3) | C35 | N2 | C34 | C24 | -178.4(3) | |
| O2 | Si1 | C1 | C5 | -135.7(3) | C36 | N2 | C34 | C24 | 60.8(4) | |
| O2 | Si1 | C14 | Fe2 | -68.2(2) | C37 | Si2 | O1 | Si1 | -163.3(3) | |
| O2 | Si1 | C14 | C15 | 20.4(3) | C37 | Si2 | C25 | Fe3 | 73.9(2) | |
| O2 | Si1 | C14 | C18 | -157.2(3) | C37 | Si2 | C25 | C24 | 164.8(3) | |
| O3 | Si2 | O1 | Si1 | -39.5(3) | C37 | Si2 | C25 | C26 | -12.9(3) | |
| O3 | Si2 | C25 | Fe3 | -48.9(2) | C37 | C38 | C39 | Fe4 | 59.5(2) | |
| O3 | Si2 | C25 | C24 | 42.0(3) | C37 | C38 | C39 | C40 | 0.1(4) | |
| O3 | Si2 | C25 | C26 | -135.7(2) | C38 | C37 | C41 | Fe4 | -59.3(2) | |
| O3 | Si2 | C37 | Fe4 | -53.9(2) | C38 | C37 | C41 | C40 | -0.1(4) | |
| O3 | Si2 | C37 | C38 | 34.7(3) | C38 | C39 | C40 | Fe4 | 59.0(2) | |
| O3 | Si2 | C37 | C41 | -141.5(3) | C38 | C39 | C40 | C41 | -0.1(4) | |
| C1 | Si1 | O1 | Si2 | 90.0(3) | C39 | C40 | C41 | Fe4 | 59.0(2) | |
| C1 | Si1 | C14 | Fe2 | 171.67(18) | C39 | C40 | C41 | C37 | 0.1(4) | |
| C1 | Si1 | C14 | C15 | -99.7(3) | C41 | C37 | C38 | Fe4 | 59.6(2) | |
| C1 | Si1 | C14 | C18 | 82.7(3) | C41 | C37 | C38 | C39 | 0.0(4) | |
| C1 | C2 | C3 | Fe1 | 59.9(2) | C42 | C43 | C44 | Fe4 | -59.5(3) | |
| C1 | C2 | C3 | C4 | 0.4(4) | C42 | C43 | C44 | C45 | 0.7(4) | |
| C1 | C2 | C11 | N1 | 89.3(4) | C43 | C42 | C46 | Fe4 | 60.0(2) | |
| C2 | C1 | C5 | Fe1 | -59.0(2) | C43 | C42 | C46 | C45 | 0.0(4) | |
| C2 | C1 | C5 | C4 | -0.1(3) | C43 | C44 | C45 | Fe4 | -59.7(3) | |
| C2 | C3 | C4 | Fe1 | 58.2(2) | C43 | C44 | C45 | C46 | -0.8(4) | |
| C2 | C3 | C4 | C5 | -0.5(4) | C44 | C45 | C46 | Fe4 | -58.8(3) | |
| C3 | C2 | C11 | N1 | -94.8(4) | C44 | C45 | C46 | C42 | 0.5(4) | |
| C3 | C4 | C5 | Fe1 | 58.5(2) | C46 | C42 | C43 | Fe4 | -60.0(2) | |
| C3 | C4 | C5 | C1 | 0.4(4) | C46 | C42 | C43 | C44 | -0.4(4) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H2 | 9030(30) | 7070(30) | 6980(17) | 29(12) |
| H3 | 7640(40) | 6140(30) | 5630(20) | 43(16) |
| H3A | 5471 | 9247 | 5788 | 25 |
| H4 | 4302 | 9005 | 6636 | 25 |
| H5 | 5158 | 7836 | 7300 | 20 |
| H6 | 8343 | 9147 | 7198 | 28 |
| H7 | 7922 | 10281 | 6394 | 32 |
| H8 | 6251 | 11112 | 6630 | 34 |
| H9 | 5648 | 10516 | 7592 | 29 |
| H10 | 6940 | 9300 | 7944 | 25 |
| H11A | 7468 | 8894 | 5591 | 22 |
| H11B | 8064 | 8201 | 6018 | 22 |
| H12A | 8393 | 8168 | 4824 | 42 |
| H12B | 8336 | 7043 | 4730 | 42 |
| H12C | 8946 | 7466 | 5264 | 42 |
| H13A | 5874 | 7574 | 5206 | 39 |
| H13B | 6518 | 7114 | 4694 | 39 |
| H13C | 6540 | 8239 | 4793 | 39 |
| H15 | 7965 | 7751 | 8304 | 18 |
| H16 | 7096 | 7153 | 9200 | 20 |
| H17 | 5769 | 5930 | 8923 | 21 |
| H18 | 5790 | 5771 | 7846 | 18 |
| H19 | 8966 | 5208 | 7593 | 26 |
| H20 | 9727 | 6015 | 8461 | 26 |
| H21 | 8750 | 5426 | 9332 | 29 |
| H22 | 7421 | 4231 | 8999 | 31 |
| H23 | 7543 | 4104 | 7921 | 28 |
| H26 | 8315 | 3249 | 6791 | 18 |
| H27 | 10178 | 2851 | 6998 | 20 |
| H28 | 11270 | 4272 | 6721 | 18 |
| H29 | 10375 | 4742 | 5069 | 35 |
| H30 | 8531 | 4183 | 5084 | 30 |
| H31 | 8509 | 2487 | 5460 | 32 |
| H32 | 10356 | 2012 | 5665 | 37 |
| H33 | 11509 | 3401 | 5430 | 36 |
| H34A | 10945 | 5833 | 6106 | 20 |
| H34B | 9784 | 6129 | 5962 | 20 |
| H35A | 11335 | 7483 | 6345 | 36 |
| H35B | 10580 | 8041 | 6767 | 36 |
| H35C | 10177 | 7709 | 6155 | 36 |
| H36A | 10732 | 5788 | 7369 | 32 |
| H36B | 11013 | 6884 | 7465 | 32 |
| H36C | 11673 | 6256 | 7029 | 32 |
| H38 | 6732 | 3601 | 5425 | 20 |
| H39 | 5184 | 2607 | 5681 | 22 |
| H40 | 4595 | 3085 | 6678 | 21 |
| H41 | 5796 | 4373 | 7031 | 19 |
| H42 | 5571 | 5588 | 5017 | 31 |
| H43 | 4133 | 4397 | 4920 | 43 |
| H44 | 3051 | 4462 | 5822 | 46 |
| H45 | 3814 | 5730 | 6461 | 35 |
| H46 | 5376 | 6413 | 5971 | 25 |
Experimental
Single crystals of C46H52Fe4N2O3Si2 [mo_B0110_0m] were [The material was recrystallised from a mixture of water and acetone by slow evaporation]. A suitable crystal was selected and [The crystal was mounted on a MITIGEN holder oil] on a Bruker D8 Venture diffractometer. The crystal was kept at 100.0 K during data collection. Using Olex2 [1], the structure was solved with the XT [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [mo_B0110_0m]
Crystal Data for C46H52Fe4N2O3Si2 (M =960.47 g/mol): orthorhombic, space group P212121 (no. 19), a = 12.9792(18) Å, b = 14.0736(18) Å, c = 23.484(3) Å, V = 4289.6(10) Å3, Z = 4, T = 100.0 K, μ(MoKα) = 1.425 mm-1, Dcalc = 1.487 g/cm3, 30567 reflections measured (5.502° ≤ 2Θ ≤ 55.99°), 10295 unique (Rint = 0.0442, Rsigma = 0.0536) which were used in all calculations. The final R1 was 0.0333 (I > 2σ(I)) and wR2 was 0.0688 (all data).
Refinement model description
Number of restraints - 0, number of constraints - unknown.
Details:
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
C3(H3A), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15),
C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C35(H35A,H35B,H35C), C36(H36A,H36B,
H36C)
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.