| Identification code | mo_B0105_0m |
| Empirical formula | C50H58Fe2N2O4Si2 |
| Formula weight | 918.86 |
| Temperature/K | 100.0 |
| Crystal system | orthorhombic |
| Space group | P212121 |
| a/Å | 12.987(3) |
| b/Å | 16.187(3) |
| c/Å | 21.860(4) |
| α/° | 90 |
| β/° | 90 |
| γ/° | 90 |
| Volume/Å3 | 4595.6(16) |
| Z | 4 |
| ρcalcg/cm3 | 1.328 |
| μ/mm‑1 | 0.729 |
| F(000) | 1936.0 |
| Crystal size/mm3 | 0.254 × 0.168 × 0.12 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.496 to 52.79 |
| Index ranges | -16 ≤ h ≤ 13, -20 ≤ k ≤ 18, -27 ≤ l ≤ 22 |
| Reflections collected | 30298 |
| Independent reflections | 9340 [Rint = 0.0425, Rsigma = 0.0465] |
| Data/restraints/parameters | 9340/0/555 |
| Goodness-of-fit on F2 | 1.069 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0345, wR2 = 0.0784 |
| Final R indexes [all data] | R1 = 0.0398, wR2 = 0.0806 |
| Largest diff. peak/hole / e Å-3 | 0.53/-0.30 |
| Flack parameter | -0.002(7) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Fe1 | 5770.7(4) | 2435.0(3) | 1857.1(2) | 14.77(12) |
| Fe2 | 9323.1(4) | 7280.8(3) | 1676.5(2) | 14.14(12) |
| Si1 | 6420.6(7) | 4407.7(6) | 2231.0(4) | 12.0(2) |
| Si2 | 8483.5(7) | 5422.2(6) | 2281.2(4) | 11.45(19) |
| O1 | 7388.9(18) | 4975.2(15) | 2449.1(11) | 15.5(5) |
| O2 | 6034.1(19) | 4698.8(18) | 1560.3(12) | 17.8(6) |
| O3 | 9040.6(19) | 4969.0(17) | 1711.2(12) | 19.4(6) |
| N1 | 8757(2) | 3476.2(19) | 1201.1(14) | 15.6(6) |
| N2 | 6331(2) | 6209.1(18) | 1040.9(13) | 14.7(6) |
| C1 | 6766(3) | 3297(2) | 2215.7(16) | 13.7(7) |
| C2 | 7265(2) | 2816(2) | 1741.4(16) | 13.6(7) |
| C3 | 7238(3) | 1964(2) | 1917.2(18) | 16.3(8) |
| C4 | 6740(3) | 1904(2) | 2489.2(16) | 16.6(8) |
| C5 | 6448(3) | 2710(2) | 2674.7(16) | 14.8(7) |
| C6 | 4609(3) | 3056(2) | 1422.2(18) | 22.1(9) |
| C7 | 5041(3) | 2460(3) | 1026.9(17) | 23.8(8) |
| C8 | 4913(3) | 1672(3) | 1307(2) | 27.4(9) |
| C9 | 4412(3) | 1791(2) | 1872(2) | 26.6(9) |
| C10 | 4219(3) | 2643(3) | 1944.7(18) | 25.4(8) |
| C11 | 7697(3) | 3140(2) | 1152.8(16) | 15.0(7) |
| C12 | 9490(3) | 2860(2) | 1424.0(18) | 23.8(9) |
| C13 | 9081(3) | 3773(3) | 591.4(16) | 24.1(9) |
| C14 | 5373(3) | 4541(2) | 2811.4(16) | 12.8(7) |
| C15 | 5511(3) | 4427(2) | 3458.8(15) | 14.4(7) |
| C16 | 6492(3) | 4250(2) | 3720.1(17) | 18.6(8) |
| C17 | 6601(3) | 4157(3) | 4339.0(18) | 22.5(9) |
| C18 | 5754(3) | 4224(2) | 4733.5(17) | 26.2(9) |
| C19 | 4792(3) | 4394(2) | 4499.3(17) | 21.5(8) |
| C20 | 4654(3) | 4499(2) | 3861.1(16) | 16.8(8) |
| C21 | 3668(3) | 4701(2) | 3614.1(18) | 19.2(8) |
| C22 | 3545(3) | 4819(2) | 3003.8(18) | 19.4(8) |
| C23 | 4394(3) | 4733(2) | 2600.4(16) | 16.2(7) |
| C24 | 8260(3) | 6521(2) | 2095.6(15) | 12.2(7) |
| C25 | 7835(3) | 6898(2) | 1546.5(16) | 13.5(7) |
| C26 | 7875(3) | 7774(2) | 1613.8(17) | 17.7(8) |
| C27 | 8300(3) | 7959(2) | 2195.1(17) | 16.2(8) |
| C28 | 8539(3) | 7198(2) | 2485.8(16) | 15.1(7) |
| C29 | 10377(3) | 6556(3) | 1233.8(18) | 21.0(8) |
| C30 | 10119(3) | 7252(2) | 864.0(17) | 20.6(8) |
| C31 | 10381(3) | 7975(3) | 1196(2) | 26.5(9) |
| C32 | 10801(3) | 7734(3) | 1764.2(18) | 28.7(9) |
| C33 | 10801(3) | 6862(3) | 1789.8(18) | 26.7(9) |
| C34 | 7429(3) | 6465(2) | 989.1(16) | 15.3(7) |
| C35 | 5664(3) | 6889(2) | 1235.4(18) | 23.5(8) |
| C36 | 5989(3) | 5899(3) | 443.1(16) | 20.6(8) |
| C37 | 9301(3) | 5348(2) | 2984.2(15) | 13.7(7) |
| C38 | 9005(3) | 5677(2) | 3570.5(15) | 12.8(7) |
| C39 | 8033(3) | 6063(2) | 3663.0(16) | 17.9(8) |
| C40 | 7797(3) | 6434(3) | 4208.3(17) | 23.3(9) |
| C41 | 8503(3) | 6413(3) | 4697.1(17) | 25.3(9) |
| C42 | 9426(3) | 6015(2) | 4635.7(16) | 22.8(8) |
| C43 | 9699(3) | 5635(2) | 4076.0(16) | 16.4(8) |
| C44 | 10650(3) | 5214(2) | 4004.7(17) | 19.9(8) |
| C45 | 10911(3) | 4877(2) | 3453.7(17) | 19.4(8) |
| C46 | 10248(3) | 4960(2) | 2945.7(17) | 17.0(8) |
| O4 | 2391(2) | 4835.9(18) | 5289.6(14) | 33.0(7) |
| C47 | 2624(4) | 5559(3) | 5625(2) | 42.8(12) |
| C48 | 2840(5) | 6248(3) | 5180(3) | 69.8(19) |
| C49 | 2147(3) | 4156(3) | 5669(2) | 33.9(11) |
| C50 | 2013(4) | 3398(3) | 5283(3) | 54.0(15) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Fe1 | 13.0(2) | 11.1(3) | 20.1(3) | 0.31(19) | -3.9(2) | -1.4(2) |
| Fe2 | 12.3(2) | 15.1(3) | 15.0(2) | 0.63(18) | 0.4(2) | -2.9(2) |
| Si1 | 12.7(4) | 9.1(5) | 14.0(4) | 0.6(4) | -1.0(4) | -1.4(4) |
| Si2 | 12.4(4) | 9.2(5) | 12.8(4) | -0.8(4) | -0.9(4) | -0.4(3) |
| O1 | 16.5(13) | 12.3(13) | 17.6(13) | 0.9(10) | -0.9(10) | -3.5(10) |
| O2 | 21.4(14) | 14.6(15) | 17.5(14) | 2.5(11) | -2.8(10) | -5.0(11) |
| O3 | 23.2(14) | 16.3(14) | 18.6(13) | -5.1(11) | 5.0(11) | -3.5(10) |
| N1 | 16.3(15) | 14.5(16) | 16.1(15) | -1.0(12) | 1.1(12) | -0.4(12) |
| N2 | 12.3(14) | 15.7(16) | 16.1(15) | 0.4(12) | -3.0(12) | -1.6(12) |
| C1 | 13.4(16) | 12.5(18) | 15.2(17) | -0.5(14) | -4.9(14) | -1.4(13) |
| C2 | 11.1(15) | 13.1(18) | 16.6(18) | -1.6(14) | -5.4(14) | -0.9(13) |
| C3 | 13.7(17) | 11.7(18) | 23.6(19) | -3.1(15) | -4.0(15) | 1.8(13) |
| C4 | 17.1(18) | 11.7(19) | 20.9(19) | 4.8(14) | -7.3(15) | -1.4(14) |
| C5 | 17.0(16) | 12.1(18) | 15.2(16) | 0.1(14) | -2.1(14) | -0.4(14) |
| C6 | 18.0(19) | 18(2) | 30(2) | 1.5(16) | -13.0(16) | -0.5(15) |
| C7 | 16.6(18) | 33(2) | 21(2) | 3.8(17) | -9.2(15) | -3.8(17) |
| C8 | 21(2) | 19(2) | 43(3) | -8.9(18) | -13.6(19) | -0.6(16) |
| C9 | 15.4(18) | 26(2) | 39(2) | 11.2(18) | -8.3(18) | -9.2(16) |
| C10 | 12.1(16) | 35(2) | 29(2) | -0.5(17) | -1.9(16) | 2.1(17) |
| C11 | 16.2(17) | 13.6(19) | 15.2(17) | -2.5(13) | -2.6(14) | 2.5(14) |
| C12 | 18.0(19) | 23(2) | 30(2) | 1.7(16) | -0.7(16) | 5.0(16) |
| C13 | 26(2) | 30(2) | 16.8(19) | -2.2(16) | 1.5(16) | -2.2(17) |
| C14 | 17.2(17) | 4.5(16) | 16.7(17) | 1.3(13) | -1.2(14) | -1.4(12) |
| C15 | 17.3(18) | 7.8(17) | 18.1(18) | 0.1(13) | -0.7(14) | -3.0(13) |
| C16 | 18.2(18) | 17(2) | 20.8(19) | 2.3(15) | -0.4(16) | -2.7(15) |
| C17 | 20(2) | 25(2) | 22(2) | 3.8(16) | -6.7(16) | -0.2(17) |
| C18 | 32(2) | 30(2) | 16.6(18) | 4.3(15) | -1.5(18) | -5.9(19) |
| C19 | 23(2) | 22(2) | 19.1(19) | 0.5(16) | 4.6(16) | -6.7(16) |
| C20 | 20.9(19) | 10.3(18) | 19.0(18) | -0.9(14) | 1.2(15) | -4.9(14) |
| C21 | 17.2(18) | 13.3(19) | 27(2) | -1.7(15) | 5.1(16) | -2.0(15) |
| C22 | 13.4(17) | 15.8(19) | 29(2) | 0.5(15) | -2.5(16) | 0.9(14) |
| C23 | 20.8(19) | 10.5(17) | 17.5(18) | 1.2(13) | -1.8(15) | -2.4(14) |
| C24 | 11.1(16) | 10.9(18) | 14.5(17) | 0.6(13) | 2.4(13) | -3.4(13) |
| C25 | 8.5(16) | 17.2(19) | 15.0(18) | 2.2(14) | 2.8(14) | -1.1(13) |
| C26 | 17.8(17) | 11.7(19) | 23.7(19) | 6.5(15) | -0.1(15) | 0.2(14) |
| C27 | 17.2(17) | 10.0(18) | 21.3(19) | -3.2(14) | 2.6(15) | -3.3(14) |
| C28 | 16.0(17) | 14.2(19) | 15.3(16) | -0.7(14) | 2.8(14) | -3.9(14) |
| C29 | 13.4(18) | 20(2) | 29(2) | -1.5(16) | 7.0(16) | 0.2(14) |
| C30 | 20.8(18) | 24(2) | 16.6(18) | 0.1(15) | 4.1(15) | -0.2(16) |
| C31 | 24(2) | 21(2) | 34(2) | 0.6(17) | 16.1(18) | -5.7(16) |
| C32 | 18.5(19) | 41(3) | 27(2) | -6.2(18) | 2.9(18) | -17.7(19) |
| C33 | 9.5(17) | 44(3) | 27(2) | 7.7(18) | 1.2(18) | 2.7(17) |
| C34 | 14.6(17) | 17.0(19) | 14.3(17) | 1.9(14) | 0.7(14) | 0.2(14) |
| C35 | 14.9(18) | 27(2) | 28(2) | -5.3(16) | -3.2(17) | 3.9(17) |
| C36 | 19.8(19) | 28(2) | 13.7(18) | 0.4(15) | -3.3(15) | -2.7(16) |
| C37 | 12.9(16) | 12.2(17) | 15.8(17) | 2.1(12) | 0.1(14) | -1.1(14) |
| C38 | 15.2(17) | 6.4(17) | 16.9(17) | 2.0(13) | 0.9(14) | -3.3(13) |
| C39 | 17.2(18) | 20(2) | 16.0(18) | 1.3(15) | 0.2(15) | -1.5(15) |
| C40 | 20(2) | 26(2) | 24(2) | -1.5(16) | 6.3(17) | 1.4(17) |
| C41 | 33(2) | 29(2) | 14.1(19) | -3.1(16) | 7.4(17) | -3.5(18) |
| C42 | 30(2) | 24(2) | 14.6(18) | 2.1(15) | -4.1(16) | -4.6(17) |
| C43 | 19.6(18) | 12.0(19) | 17.7(18) | 2.3(14) | -2.2(15) | -6.5(14) |
| C44 | 19.5(18) | 17.3(19) | 22.9(19) | 3.5(14) | -9.0(16) | -2.4(16) |
| C45 | 14.0(18) | 14.6(19) | 30(2) | 0.1(15) | -4.6(16) | 2.8(14) |
| C46 | 15.6(17) | 15.9(19) | 19.5(18) | -1.3(14) | 2.4(14) | 1.1(14) |
| O4 | 34.7(16) | 27.1(17) | 37.4(17) | 0.7(13) | -0.8(14) | -2.6(13) |
| C47 | 38(3) | 36(3) | 54(3) | -11(2) | 0(2) | 0(2) |
| C48 | 78(4) | 26(3) | 105(5) | 13(3) | -22(4) | -12(3) |
| C49 | 21(2) | 38(3) | 44(3) | 8(2) | 0(2) | -1.8(19) |
| C50 | 42(3) | 31(3) | 89(4) | -2(3) | 11(3) | -6(2) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Fe1 | C1 | 2.057(3) | C6 | C10 | 1.416(6) | |
| Fe1 | C2 | 2.052(3) | C7 | C8 | 1.424(6) | |
| Fe1 | C3 | 2.057(3) | C8 | C9 | 1.409(6) | |
| Fe1 | C4 | 2.058(3) | C9 | C10 | 1.411(6) | |
| Fe1 | C5 | 2.041(3) | C14 | C15 | 1.438(5) | |
| Fe1 | C6 | 2.047(4) | C14 | C23 | 1.388(5) | |
| Fe1 | C7 | 2.048(4) | C15 | C16 | 1.426(5) | |
| Fe1 | C8 | 2.053(4) | C15 | C20 | 1.423(5) | |
| Fe1 | C9 | 2.050(4) | C16 | C17 | 1.368(5) | |
| Fe1 | C10 | 2.052(4) | C17 | C18 | 1.402(6) | |
| Fe2 | C24 | 2.063(3) | C18 | C19 | 1.377(6) | |
| Fe2 | C25 | 2.049(3) | C19 | C20 | 1.417(5) | |
| Fe2 | C26 | 2.048(4) | C20 | C21 | 1.427(5) | |
| Fe2 | C27 | 2.063(4) | C21 | C22 | 1.357(5) | |
| Fe2 | C28 | 2.046(3) | C22 | C23 | 1.419(5) | |
| Fe2 | C29 | 2.046(4) | C24 | C25 | 1.455(5) | |
| Fe2 | C30 | 2.055(4) | C24 | C28 | 1.435(5) | |
| Fe2 | C31 | 2.062(4) | C25 | C26 | 1.427(5) | |
| Fe2 | C32 | 2.063(4) | C25 | C34 | 1.501(5) | |
| Fe2 | C33 | 2.051(4) | C26 | C27 | 1.418(5) | |
| Si1 | O1 | 1.629(2) | C27 | C28 | 1.421(5) | |
| Si1 | O2 | 1.620(3) | C29 | C30 | 1.427(6) | |
| Si1 | C1 | 1.853(4) | C29 | C33 | 1.424(6) | |
| Si1 | C14 | 1.873(4) | C30 | C31 | 1.419(6) | |
| Si2 | O1 | 1.637(2) | C31 | C32 | 1.411(6) | |
| Si2 | O3 | 1.617(3) | C32 | C33 | 1.412(6) | |
| Si2 | C24 | 1.848(4) | C37 | C38 | 1.440(5) | |
| Si2 | C37 | 1.871(3) | C37 | C46 | 1.384(5) | |
| N1 | C11 | 1.484(4) | C38 | C39 | 1.423(5) | |
| N1 | C12 | 1.462(5) | C38 | C43 | 1.427(5) | |
| N1 | C13 | 1.478(5) | C39 | C40 | 1.370(5) | |
| N2 | C34 | 1.490(4) | C40 | C41 | 1.409(6) | |
| N2 | C35 | 1.464(5) | C41 | C42 | 1.367(6) | |
| N2 | C36 | 1.468(4) | C42 | C43 | 1.414(5) | |
| C1 | C2 | 1.450(5) | C43 | C44 | 1.420(5) | |
| C1 | C5 | 1.442(5) | C44 | C45 | 1.365(5) | |
| C2 | C3 | 1.431(5) | C45 | C46 | 1.412(5) | |
| C2 | C11 | 1.499(5) | O4 | C47 | 1.414(6) | |
| C3 | C4 | 1.411(5) | O4 | C49 | 1.414(5) | |
| C4 | C5 | 1.419(5) | C47 | C48 | 1.506(8) | |
| C6 | C7 | 1.412(6) | C49 | C50 | 1.500(7) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| C1 | Fe1 | C4 | 69.10(14) | Si1 | C1 | Fe1 | 120.87(17) | |
| C2 | Fe1 | C1 | 41.33(13) | C2 | C1 | Fe1 | 69.13(19) | |
| C2 | Fe1 | C3 | 40.77(14) | C2 | C1 | Si1 | 130.0(3) | |
| C2 | Fe1 | C4 | 68.25(14) | C5 | C1 | Fe1 | 68.80(19) | |
| C2 | Fe1 | C8 | 128.44(16) | C5 | C1 | Si1 | 123.9(3) | |
| C2 | Fe1 | C10 | 153.01(15) | C5 | C1 | C2 | 105.7(3) | |
| C3 | Fe1 | C1 | 69.21(14) | C1 | C2 | Fe1 | 69.53(18) | |
| C3 | Fe1 | C4 | 40.11(15) | C1 | C2 | C11 | 126.4(3) | |
| C5 | Fe1 | C1 | 41.21(14) | C3 | C2 | Fe1 | 69.82(19) | |
| C5 | Fe1 | C2 | 68.59(14) | C3 | C2 | C1 | 108.4(3) | |
| C5 | Fe1 | C3 | 68.01(15) | C3 | C2 | C11 | 125.2(3) | |
| C5 | Fe1 | C4 | 40.49(14) | C11 | C2 | Fe1 | 124.4(2) | |
| C5 | Fe1 | C6 | 128.13(15) | C2 | C3 | Fe1 | 69.41(19) | |
| C5 | Fe1 | C7 | 166.23(15) | C4 | C3 | Fe1 | 70.0(2) | |
| C5 | Fe1 | C8 | 151.43(16) | C4 | C3 | C2 | 108.4(3) | |
| C5 | Fe1 | C9 | 117.93(16) | C3 | C4 | Fe1 | 69.9(2) | |
| C5 | Fe1 | C10 | 107.80(15) | C3 | C4 | C5 | 108.2(3) | |
| C6 | Fe1 | C1 | 107.89(15) | C5 | C4 | Fe1 | 69.1(2) | |
| C6 | Fe1 | C2 | 119.52(15) | C1 | C5 | Fe1 | 69.98(19) | |
| C6 | Fe1 | C3 | 153.46(16) | C4 | C5 | Fe1 | 70.4(2) | |
| C6 | Fe1 | C4 | 165.49(16) | C4 | C5 | C1 | 109.3(3) | |
| C6 | Fe1 | C7 | 40.33(16) | C7 | C6 | Fe1 | 69.9(2) | |
| C6 | Fe1 | C8 | 67.85(16) | C7 | C6 | C10 | 108.3(4) | |
| C6 | Fe1 | C9 | 67.80(16) | C10 | C6 | Fe1 | 70.0(2) | |
| C6 | Fe1 | C10 | 40.43(16) | C6 | C7 | Fe1 | 69.8(2) | |
| C7 | Fe1 | C1 | 127.97(15) | C6 | C7 | C8 | 107.6(4) | |
| C7 | Fe1 | C2 | 108.82(14) | C8 | C7 | Fe1 | 69.9(2) | |
| C7 | Fe1 | C3 | 119.51(16) | C7 | C8 | Fe1 | 69.5(2) | |
| C7 | Fe1 | C4 | 152.42(16) | C9 | C8 | Fe1 | 69.8(2) | |
| C7 | Fe1 | C8 | 40.64(16) | C9 | C8 | C7 | 107.9(4) | |
| C7 | Fe1 | C9 | 67.99(16) | C8 | C9 | Fe1 | 70.0(2) | |
| C7 | Fe1 | C10 | 67.98(15) | C8 | C9 | C10 | 108.3(4) | |
| C8 | Fe1 | C1 | 166.51(16) | C10 | C9 | Fe1 | 70.0(2) | |
| C8 | Fe1 | C3 | 108.50(15) | C6 | C10 | Fe1 | 69.6(2) | |
| C8 | Fe1 | C4 | 118.30(16) | C9 | C10 | Fe1 | 69.8(2) | |
| C9 | Fe1 | C1 | 151.64(16) | C9 | C10 | C6 | 107.8(4) | |
| C9 | Fe1 | C2 | 165.66(16) | N1 | C11 | C2 | 114.5(3) | |
| C9 | Fe1 | C3 | 127.46(15) | C15 | C14 | Si1 | 124.1(3) | |
| C9 | Fe1 | C4 | 107.69(15) | C23 | C14 | Si1 | 117.8(3) | |
| C9 | Fe1 | C8 | 40.16(17) | C23 | C14 | C15 | 118.0(3) | |
| C9 | Fe1 | C10 | 40.24(16) | C16 | C15 | C14 | 122.1(3) | |
| C10 | Fe1 | C1 | 118.04(15) | C20 | C15 | C14 | 120.0(3) | |
| C10 | Fe1 | C3 | 164.75(16) | C20 | C15 | C16 | 117.9(3) | |
| C10 | Fe1 | C4 | 127.37(15) | C17 | C16 | C15 | 120.7(4) | |
| C10 | Fe1 | C8 | 67.69(16) | C16 | C17 | C18 | 121.2(4) | |
| C25 | Fe2 | C24 | 41.43(13) | C19 | C18 | C17 | 119.9(3) | |
| C25 | Fe2 | C27 | 68.30(14) | C18 | C19 | C20 | 120.3(4) | |
| C25 | Fe2 | C30 | 110.32(15) | C15 | C20 | C21 | 119.1(3) | |
| C25 | Fe2 | C31 | 136.26(16) | C19 | C20 | C15 | 120.0(3) | |
| C25 | Fe2 | C32 | 175.94(16) | C19 | C20 | C21 | 120.9(3) | |
| C25 | Fe2 | C33 | 143.06(16) | C22 | C21 | C20 | 120.7(3) | |
| C26 | Fe2 | C24 | 69.35(14) | C21 | C22 | C23 | 120.3(4) | |
| C26 | Fe2 | C25 | 40.76(14) | C14 | C23 | C22 | 121.8(3) | |
| C26 | Fe2 | C27 | 40.35(14) | Si2 | C24 | Fe2 | 124.47(18) | |
| C26 | Fe2 | C30 | 114.37(15) | C25 | C24 | Fe2 | 68.76(18) | |
| C26 | Fe2 | C31 | 111.43(16) | C25 | C24 | Si2 | 130.1(3) | |
| C26 | Fe2 | C32 | 136.23(16) | C28 | C24 | Fe2 | 68.90(19) | |
| C26 | Fe2 | C33 | 175.31(17) | C28 | C24 | Si2 | 124.4(3) | |
| C27 | Fe2 | C24 | 69.05(13) | C28 | C24 | C25 | 105.5(3) | |
| C27 | Fe2 | C32 | 111.02(15) | C24 | C25 | Fe2 | 69.82(18) | |
| C28 | Fe2 | C24 | 40.88(13) | C24 | C25 | C34 | 127.4(3) | |
| C28 | Fe2 | C25 | 68.33(14) | C26 | C25 | Fe2 | 69.6(2) | |
| C28 | Fe2 | C26 | 68.05(15) | C26 | C25 | C24 | 108.5(3) | |
| C28 | Fe2 | C27 | 40.46(14) | C26 | C25 | C34 | 124.1(3) | |
| C28 | Fe2 | C29 | 134.78(15) | C34 | C25 | Fe2 | 125.8(2) | |
| C28 | Fe2 | C30 | 174.94(16) | C25 | C26 | Fe2 | 69.7(2) | |
| C28 | Fe2 | C31 | 143.87(16) | C27 | C26 | Fe2 | 70.4(2) | |
| C28 | Fe2 | C32 | 113.95(15) | C27 | C26 | C25 | 108.5(3) | |
| C28 | Fe2 | C33 | 109.86(15) | C26 | C27 | Fe2 | 69.3(2) | |
| C29 | Fe2 | C24 | 108.41(15) | C26 | C27 | C28 | 107.6(3) | |
| C29 | Fe2 | C25 | 113.05(15) | C28 | C27 | Fe2 | 69.1(2) | |
| C29 | Fe2 | C26 | 143.72(15) | C24 | C28 | Fe2 | 70.23(19) | |
| C29 | Fe2 | C27 | 174.82(16) | C27 | C28 | Fe2 | 70.4(2) | |
| C29 | Fe2 | C30 | 40.72(16) | C27 | C28 | C24 | 109.9(3) | |
| C29 | Fe2 | C31 | 68.05(16) | C30 | C29 | Fe2 | 70.0(2) | |
| C29 | Fe2 | C32 | 68.01(16) | C33 | C29 | Fe2 | 69.8(2) | |
| C29 | Fe2 | C33 | 40.67(16) | C33 | C29 | C30 | 107.4(4) | |
| C30 | Fe2 | C24 | 134.96(15) | C29 | C30 | Fe2 | 69.3(2) | |
| C30 | Fe2 | C27 | 144.15(15) | C31 | C30 | Fe2 | 70.1(2) | |
| C30 | Fe2 | C31 | 40.31(16) | C31 | C30 | C29 | 107.8(3) | |
| C30 | Fe2 | C32 | 67.71(15) | C30 | C31 | Fe2 | 69.6(2) | |
| C31 | Fe2 | C24 | 175.26(15) | C32 | C31 | Fe2 | 70.0(2) | |
| C31 | Fe2 | C27 | 114.74(15) | C32 | C31 | C30 | 108.3(4) | |
| C31 | Fe2 | C32 | 40.01(16) | C31 | C32 | Fe2 | 70.0(2) | |
| C32 | Fe2 | C24 | 142.46(15) | C31 | C32 | C33 | 108.2(4) | |
| C33 | Fe2 | C24 | 112.07(15) | C33 | C32 | Fe2 | 69.4(2) | |
| C33 | Fe2 | C27 | 135.43(16) | C29 | C33 | Fe2 | 69.5(2) | |
| C33 | Fe2 | C30 | 68.06(15) | C32 | C33 | Fe2 | 70.4(2) | |
| C33 | Fe2 | C31 | 67.55(17) | C32 | C33 | C29 | 108.3(4) | |
| C33 | Fe2 | C32 | 40.15(17) | N2 | C34 | C25 | 113.8(3) | |
| O1 | Si1 | C1 | 111.46(14) | C38 | C37 | Si2 | 123.8(3) | |
| O1 | Si1 | C14 | 107.33(14) | C46 | C37 | Si2 | 118.9(3) | |
| O2 | Si1 | O1 | 109.88(14) | C46 | C37 | C38 | 117.3(3) | |
| O2 | Si1 | C1 | 109.93(16) | C39 | C38 | C37 | 121.7(3) | |
| O2 | Si1 | C14 | 110.77(15) | C39 | C38 | C43 | 118.1(3) | |
| C1 | Si1 | C14 | 107.43(16) | C43 | C38 | C37 | 120.2(3) | |
| O1 | Si2 | C24 | 109.77(14) | C40 | C39 | C38 | 121.0(3) | |
| O1 | Si2 | C37 | 106.25(14) | C39 | C40 | C41 | 120.2(4) | |
| O3 | Si2 | O1 | 111.15(14) | C42 | C41 | C40 | 120.5(4) | |
| O3 | Si2 | C24 | 109.75(15) | C41 | C42 | C43 | 120.6(4) | |
| O3 | Si2 | C37 | 110.48(15) | C42 | C43 | C38 | 119.4(3) | |
| C24 | Si2 | C37 | 109.37(15) | C42 | C43 | C44 | 121.5(3) | |
| Si1 | O1 | Si2 | 148.68(17) | C44 | C43 | C38 | 119.1(3) | |
| C12 | N1 | C11 | 112.2(3) | C45 | C44 | C43 | 120.3(3) | |
| C12 | N1 | C13 | 109.7(3) | C44 | C45 | C46 | 120.3(3) | |
| C13 | N1 | C11 | 108.6(3) | C37 | C46 | C45 | 122.5(3) | |
| C35 | N2 | C34 | 112.3(3) | C47 | O4 | C49 | 112.8(4) | |
| C35 | N2 | C36 | 109.7(3) | O4 | C47 | C48 | 108.5(4) | |
| C36 | N2 | C34 | 108.5(3) | O4 | C49 | C50 | 109.4(4) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| O2 | H2 | N2 | 0.76(5) | 2.00(5) | 2.723(4) | 161(5) |
| O3 | H3 | N1 | 0.81(6) | 1.89(6) | 2.687(4) | 168(6) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | C1 | C2 | C3 | -59.2(2) | C8 | C9 | C10 | Fe1 | -59.7(3) | |
| Fe1 | C1 | C2 | C11 | 118.3(3) | C8 | C9 | C10 | C6 | -0.3(4) | |
| Fe1 | C1 | C5 | C4 | 59.6(2) | C10 | C6 | C7 | Fe1 | -59.6(3) | |
| Fe1 | C2 | C3 | C4 | -59.3(2) | C10 | C6 | C7 | C8 | 0.3(4) | |
| Fe1 | C2 | C11 | N1 | 172.5(2) | C11 | C2 | C3 | Fe1 | -118.5(3) | |
| Fe1 | C3 | C4 | C5 | -58.7(2) | C11 | C2 | C3 | C4 | -177.8(3) | |
| Fe1 | C4 | C5 | C1 | -59.3(2) | C12 | N1 | C11 | C2 | 58.7(4) | |
| Fe1 | C6 | C7 | C8 | 59.9(3) | C13 | N1 | C11 | C2 | -179.9(3) | |
| Fe1 | C6 | C10 | C9 | -59.6(3) | C14 | Si1 | O1 | Si2 | -164.3(3) | |
| Fe1 | C7 | C8 | C9 | 59.4(3) | C14 | Si1 | C1 | Fe1 | 70.5(2) | |
| Fe1 | C8 | C9 | C10 | 59.7(3) | C14 | Si1 | C1 | C2 | 158.1(3) | |
| Fe1 | C9 | C10 | C6 | 59.4(3) | C14 | Si1 | C1 | C5 | -13.5(3) | |
| Fe2 | C24 | C25 | C26 | -59.0(2) | C14 | C15 | C16 | C17 | 179.0(3) | |
| Fe2 | C24 | C25 | C34 | 120.2(3) | C14 | C15 | C20 | C19 | -179.5(3) | |
| Fe2 | C24 | C28 | C27 | 59.4(2) | C14 | C15 | C20 | C21 | -1.2(5) | |
| Fe2 | C25 | C26 | C27 | -59.9(2) | C15 | C14 | C23 | C22 | 0.1(5) | |
| Fe2 | C25 | C34 | N2 | 176.0(2) | C15 | C16 | C17 | C18 | 0.8(6) | |
| Fe2 | C26 | C27 | C28 | -58.7(2) | C15 | C20 | C21 | C22 | 0.2(6) | |
| Fe2 | C27 | C28 | C24 | -59.3(2) | C16 | C15 | C20 | C19 | -0.1(5) | |
| Fe2 | C29 | C30 | C31 | 59.8(2) | C16 | C15 | C20 | C21 | 178.2(3) | |
| Fe2 | C29 | C33 | C32 | -59.9(3) | C16 | C17 | C18 | C19 | -0.7(6) | |
| Fe2 | C30 | C31 | C32 | 59.5(3) | C17 | C18 | C19 | C20 | 0.3(6) | |
| Fe2 | C31 | C32 | C33 | 59.1(3) | C18 | C19 | C20 | C15 | 0.2(6) | |
| Fe2 | C32 | C33 | C29 | 59.4(3) | C18 | C19 | C20 | C21 | -178.1(4) | |
| Si1 | C1 | C2 | Fe1 | -113.4(3) | C19 | C20 | C21 | C22 | 178.5(4) | |
| Si1 | C1 | C2 | C3 | -172.6(3) | C20 | C15 | C16 | C17 | -0.4(5) | |
| Si1 | C1 | C2 | C11 | 4.9(5) | C20 | C21 | C22 | C23 | 0.9(6) | |
| Si1 | C1 | C5 | Fe1 | 113.7(2) | C21 | C22 | C23 | C14 | -1.1(6) | |
| Si1 | C1 | C5 | C4 | 173.3(2) | C23 | C14 | C15 | C16 | -178.3(3) | |
| Si1 | C14 | C15 | C16 | 4.0(5) | C23 | C14 | C15 | C20 | 1.0(5) | |
| Si1 | C14 | C15 | C20 | -176.7(3) | C24 | Si2 | O1 | Si1 | 98.0(3) | |
| Si1 | C14 | C23 | C22 | 177.9(3) | C24 | Si2 | C37 | C38 | 60.4(3) | |
| Si2 | C24 | C25 | Fe2 | -117.8(3) | C24 | Si2 | C37 | C46 | -119.2(3) | |
| Si2 | C24 | C25 | C26 | -176.8(3) | C24 | C25 | C26 | Fe2 | 59.1(2) | |
| Si2 | C24 | C25 | C34 | 2.4(5) | C24 | C25 | C26 | C27 | -0.8(4) | |
| Si2 | C24 | C28 | Fe2 | 118.1(3) | C24 | C25 | C34 | N2 | 85.1(4) | |
| Si2 | C24 | C28 | C27 | 177.5(3) | C25 | C24 | C28 | Fe2 | -59.4(2) | |
| Si2 | C37 | C38 | C39 | 2.5(5) | C25 | C24 | C28 | C27 | 0.0(4) | |
| Si2 | C37 | C38 | C43 | -176.4(3) | C25 | C26 | C27 | Fe2 | 59.5(2) | |
| Si2 | C37 | C46 | C45 | -180.0(3) | C25 | C26 | C27 | C28 | 0.8(4) | |
| O1 | Si1 | C1 | Fe1 | -172.24(17) | C26 | C25 | C34 | N2 | -95.8(4) | |
| O1 | Si1 | C1 | C2 | -84.5(3) | C26 | C27 | C28 | Fe2 | 58.8(2) | |
| O1 | Si1 | C1 | C5 | 103.8(3) | C26 | C27 | C28 | C24 | -0.5(4) | |
| O1 | Si1 | C14 | C15 | -52.7(3) | C28 | C24 | C25 | Fe2 | 59.5(2) | |
| O1 | Si1 | C14 | C23 | 129.7(3) | C28 | C24 | C25 | C26 | 0.5(4) | |
| O1 | Si2 | C24 | Fe2 | -165.98(18) | C28 | C24 | C25 | C34 | 179.7(3) | |
| O1 | Si2 | C24 | C25 | -75.8(3) | C29 | C30 | C31 | Fe2 | -59.3(2) | |
| O1 | Si2 | C24 | C28 | 107.4(3) | C29 | C30 | C31 | C32 | 0.3(4) | |
| O1 | Si2 | C37 | C38 | -58.0(3) | C30 | C29 | C33 | Fe2 | 60.2(2) | |
| O1 | Si2 | C37 | C46 | 122.4(3) | C30 | C29 | C33 | C32 | 0.2(4) | |
| O2 | Si1 | O1 | Si2 | -43.8(3) | C30 | C31 | C32 | Fe2 | -59.2(3) | |
| O2 | Si1 | C1 | Fe1 | -50.1(2) | C30 | C31 | C32 | C33 | -0.1(4) | |
| O2 | Si1 | C1 | C2 | 37.5(3) | C31 | C32 | C33 | Fe2 | -59.4(3) | |
| O2 | Si1 | C1 | C5 | -134.1(3) | C31 | C32 | C33 | C29 | -0.1(4) | |
| O2 | Si1 | C14 | C15 | -172.6(3) | C33 | C29 | C30 | Fe2 | -60.1(3) | |
| O2 | Si1 | C14 | C23 | 9.7(3) | C33 | C29 | C30 | C31 | -0.3(4) | |
| O3 | Si2 | O1 | Si1 | -23.6(4) | C34 | C25 | C26 | Fe2 | -120.1(3) | |
| O3 | Si2 | C24 | Fe2 | -43.5(2) | C34 | C25 | C26 | C27 | 180.0(3) | |
| O3 | Si2 | C24 | C25 | 46.7(3) | C35 | N2 | C34 | C25 | 51.0(4) | |
| O3 | Si2 | C24 | C28 | -130.1(3) | C36 | N2 | C34 | C25 | 172.4(3) | |
| O3 | Si2 | C37 | C38 | -178.7(3) | C37 | Si2 | O1 | Si1 | -143.8(3) | |
| O3 | Si2 | C37 | C46 | 1.7(3) | C37 | Si2 | C24 | Fe2 | 77.8(2) | |
| C1 | Si1 | O1 | Si2 | 78.3(3) | C37 | Si2 | C24 | C25 | 168.0(3) | |
| C1 | Si1 | C14 | C15 | 67.3(3) | C37 | Si2 | C24 | C28 | -8.8(3) | |
| C1 | Si1 | C14 | C23 | -110.4(3) | C37 | C38 | C39 | C40 | -174.4(3) | |
| C1 | C2 | C3 | Fe1 | 59.0(2) | C37 | C38 | C43 | C42 | 175.4(3) | |
| C1 | C2 | C3 | C4 | -0.3(4) | C37 | C38 | C43 | C44 | -4.4(5) | |
| C1 | C2 | C11 | N1 | 83.8(4) | C38 | C37 | C46 | C45 | 0.4(5) | |
| C2 | C1 | C5 | Fe1 | -59.6(2) | C38 | C39 | C40 | C41 | -2.4(6) | |
| C2 | C1 | C5 | C4 | 0.0(4) | C38 | C43 | C44 | C45 | 2.1(5) | |
| C2 | C3 | C4 | Fe1 | 59.0(2) | C39 | C38 | C43 | C42 | -3.6(5) | |
| C2 | C3 | C4 | C5 | 0.3(4) | C39 | C38 | C43 | C44 | 176.6(3) | |
| C3 | C2 | C11 | N1 | -99.1(4) | C39 | C40 | C41 | C42 | -0.7(6) | |
| C3 | C4 | C5 | Fe1 | 59.2(2) | C40 | C41 | C42 | C43 | 1.6(6) | |
| C3 | C4 | C5 | C1 | -0.2(4) | C41 | C42 | C43 | C38 | 0.6(6) | |
| C5 | C1 | C2 | Fe1 | 59.4(2) | C41 | C42 | C43 | C44 | -179.6(3) | |
| C5 | C1 | C2 | C3 | 0.2(4) | C42 | C43 | C44 | C45 | -177.7(4) | |
| C5 | C1 | C2 | C11 | 177.7(3) | C43 | C38 | C39 | C40 | 4.5(5) | |
| C6 | C7 | C8 | Fe1 | -59.9(2) | C43 | C44 | C45 | C46 | 1.4(6) | |
| C6 | C7 | C8 | C9 | -0.5(4) | C44 | C45 | C46 | C37 | -2.7(6) | |
| C7 | C6 | C10 | Fe1 | 59.6(2) | C46 | C37 | C38 | C39 | -177.9(3) | |
| C7 | C6 | C10 | C9 | 0.0(4) | C46 | C37 | C38 | C43 | 3.2(5) | |
| C7 | C8 | C9 | Fe1 | -59.2(3) | C47 | O4 | C49 | C50 | -174.4(4) | |
| C7 | C8 | C9 | C10 | 0.5(4) | C49 | O4 | C47 | C48 | -178.3(4) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H2 | 6180(40) | 5140(30) | 1490(20) | 32(14) |
| H3 | 8900(40) | 4510(40) | 1600(30) | 59(18) |
| H3A | 7510 | 1516 | 1688 | 20 |
| H4 | 6622 | 1408 | 2712 | 20 |
| H5 | 6098 | 2842 | 3043 | 18 |
| H6 | 4583 | 3634 | 1350 | 26 |
| H7 | 5360 | 2565 | 644 | 29 |
| H8 | 5127 | 1157 | 1142 | 33 |
| H9 | 4234 | 1369 | 2155 | 32 |
| H10 | 3887 | 2895 | 2284 | 31 |
| H11A | 7697 | 2688 | 848 | 18 |
| H11B | 7237 | 3580 | 998 | 18 |
| H12A | 9498 | 2386 | 1145 | 36 |
| H12B | 9285 | 2677 | 1833 | 36 |
| H12C | 10180 | 3105 | 1443 | 36 |
| H13A | 9100 | 3307 | 305 | 36 |
| H13B | 9768 | 4020 | 621 | 36 |
| H13C | 8590 | 4187 | 444 | 36 |
| H16 | 7076 | 4195 | 3462 | 22 |
| H17 | 7263 | 4046 | 4504 | 27 |
| H18 | 5843 | 4152 | 5162 | 31 |
| H19 | 4219 | 4441 | 4767 | 26 |
| H21 | 3092 | 4752 | 3880 | 23 |
| H22 | 2886 | 4961 | 2846 | 23 |
| H23 | 4289 | 4810 | 2174 | 19 |
| H26 | 7653 | 8167 | 1319 | 21 |
| H27 | 8407 | 8496 | 2360 | 19 |
| H28 | 8839 | 7145 | 2880 | 18 |
| H29 | 10283 | 5991 | 1128 | 25 |
| H30 | 9824 | 7235 | 466 | 25 |
| H31 | 10289 | 8527 | 1060 | 32 |
| H32 | 11042 | 8095 | 2075 | 34 |
| H33 | 11043 | 6536 | 2121 | 32 |
| H34A | 7504 | 6836 | 632 | 18 |
| H34B | 7855 | 5968 | 911 | 18 |
| H35A | 5868 | 7073 | 1645 | 35 |
| H35B | 4947 | 6701 | 1244 | 35 |
| H35C | 5730 | 7350 | 947 | 35 |
| H36A | 6020 | 6347 | 142 | 31 |
| H36B | 5279 | 5698 | 475 | 31 |
| H36C | 6439 | 5446 | 313 | 31 |
| H39 | 7540 | 6062 | 3342 | 21 |
| H40 | 7154 | 6708 | 4257 | 28 |
| H41 | 8337 | 6678 | 5072 | 30 |
| H42 | 9888 | 5993 | 4972 | 27 |
| H44 | 11107 | 5166 | 4342 | 24 |
| H45 | 11542 | 4585 | 3412 | 23 |
| H46 | 10460 | 4741 | 2563 | 20 |
| H47A | 3234 | 5463 | 5887 | 51 |
| H47B | 2036 | 5709 | 5891 | 51 |
| H48A | 3427 | 6098 | 4922 | 105 |
| H48B | 2999 | 6755 | 5406 | 105 |
| H48C | 2232 | 6340 | 4922 | 105 |
| H49A | 1503 | 4271 | 5897 | 41 |
| H49B | 2706 | 4067 | 5970 | 41 |
| H50A | 1469 | 3494 | 4981 | 81 |
| H50B | 1823 | 2930 | 5544 | 81 |
| H50C | 2661 | 3274 | 5072 | 81 |
Experimental
Single crystals of C50H58Fe2N2O4Si2 [mo_B0105_0m] were []. A suitable crystal was selected and [] on a 'Bruker APEX-II CCD' diffractometer. The crystal was kept at 100.0 K during data collection. Using Olex2 [1], the structure was solved with the ShelXT [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [mo_B0105_0m]
Crystal Data for C50H58Fe2N2O4Si2 (M =918.86 g/mol): orthorhombic, space group P212121 (no. 19), a = 12.987(3) Å, b = 16.187(3) Å, c = 21.860(4) Å, V = 4595.6(16) Å3, Z = 4, T = 100.0 K, μ(MoKα) = 0.729 mm-1, Dcalc = 1.328 g/cm3, 30298 reflections measured (4.496° ≤ 2Θ ≤ 52.79°), 9340 unique (Rint = 0.0425, Rsigma = 0.0465) which were used in all calculations. The final R1 was 0.0345 (I > 2σ(I)) and wR2 was 0.0806 (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), C47(H47A,H47B), C49(H49A,H49B)
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), C16(H16),
C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C39(H39),
C40(H40), C41(H41), C42(H42), 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), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
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.