| Identification code | 2925 |
| Empirical formula | C28H38Fe2N2O2Si |
| Formula weight | 574.39 |
| Temperature/K | 173.15 |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 10.3208(4) |
| b/Å | 10.0402(6) |
| c/Å | 26.4327(13) |
| α/° | 90 |
| β/° | 95.095(4) |
| γ/° | 90 |
| Volume/Å3 | 2728.2(2) |
| Z | 4 |
| ρcalcg/cm3 | 1.398 |
| μ/mm‑1 | 1.135 |
| F(000) | 1208.0 |
| Crystal size/mm3 | 0.34 × 0.14 × 0.07 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.342 to 53.998 |
| Index ranges | -12 ≤ h ≤ 13, -12 ≤ k ≤ 12, -33 ≤ l ≤ 33 |
| Reflections collected | 37528 |
| Independent reflections | 5949 [Rint = 0.0598, Rsigma = 0.0468] |
| Data/restraints/parameters | 5949/0/322 |
| Goodness-of-fit on F2 | 1.025 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0398, wR2 = 0.0789 |
| Final R indexes [all data] | R1 = 0.0658, wR2 = 0.0903 |
| Largest diff. peak/hole / e Å-3 | 0.52/-0.30 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Fe1 | 5969.4(3) | 9053.5(4) | 973.1(2) | 24.98(11) |
| Fe2 | 10586.4(3) | 9709.4(4) | 2504.9(2) | 25.57(11) |
| Si1 | 9010.4(6) | 7977.7(7) | 1473.5(3) | 21.82(16) |
| O1 | 8448.1(17) | 6770.5(19) | 1799.1(7) | 32.6(5) |
| O2 | 10427.0(16) | 7588.4(18) | 1277.9(7) | 28.1(4) |
| N1 | 7361(2) | 4999(2) | 660.7(11) | 43.3(7) |
| N2 | 10322(2) | 11581(2) | 982.3(9) | 32.8(6) |
| C1 | 7796(2) | 8277(3) | 929.4(9) | 24.0(6) |
| C2 | 6801(2) | 7410(3) | 687.2(10) | 26.9(6) |
| C3 | 6108(3) | 8149(3) | 290.6(10) | 33.2(7) |
| C4 | 6631(3) | 9447(3) | 281.9(11) | 33.4(7) |
| C5 | 7669(3) | 9532(3) | 669.5(10) | 28.0(6) |
| C6 | 5618(3) | 9081(3) | 1720.5(10) | 31.4(6) |
| C7 | 4596(3) | 8412(3) | 1433.5(10) | 33.6(7) |
| C8 | 4034(3) | 9314(3) | 1065.0(11) | 40.3(8) |
| C9 | 4709(3) | 10534(3) | 1125.7(12) | 42.3(8) |
| C10 | 5704(3) | 10396(3) | 1531.4(11) | 36.7(7) |
| C11 | 6480(3) | 6013(3) | 830.7(11) | 34.1(7) |
| C12 | 7396(4) | 5023(4) | 112.7(14) | 63.7(11) |
| C13 | 6942(4) | 3697(3) | 830.8(16) | 65.8(11) |
| C14 | 9132(3) | 5668(3) | 2003.0(14) | 49.2(9) |
| C15 | 10593(3) | 6791(3) | 847.2(11) | 40.2(8) |
| C16 | 9267(2) | 9464(3) | 1882.6(10) | 23.9(6) |
| C17 | 10064(2) | 10627(2) | 1829.4(10) | 23.1(6) |
| C18 | 9887(2) | 11503(3) | 2240.3(10) | 28.0(6) |
| C19 | 9002(2) | 10915(3) | 2552.6(11) | 31.6(7) |
| C20 | 8629(2) | 9664(3) | 2339.4(10) | 28.0(6) |
| C21 | 11948(3) | 8256(4) | 2492.4(15) | 54.9(10) |
| C22 | 12555(3) | 9493(3) | 2572.6(12) | 41.0(8) |
| C23 | 12151(3) | 10028(3) | 3018.0(12) | 41.5(8) |
| C24 | 11284(3) | 9128(5) | 3215.7(13) | 60.0(11) |
| C25 | 11172(4) | 8027(4) | 2884.8(18) | 67.0(13) |
| C26 | 10951(2) | 10848(3) | 1415.5(10) | 26.9(6) |
| C27 | 11026(3) | 11362(4) | 534.3(12) | 55.7(10) |
| C28 | 10278(4) | 12992(3) | 1095.7(15) | 58.5(10) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Fe1 | 22.9(2) | 30.6(2) | 21.4(2) | 1.07(16) | 1.74(15) | 5.35(16) |
| Fe2 | 20.78(19) | 29.8(2) | 25.7(2) | -0.15(17) | -0.65(15) | -1.38(16) |
| Si1 | 19.7(3) | 23.8(4) | 22.0(4) | -1.0(3) | 2.0(3) | 1.6(3) |
| O1 | 26.9(10) | 31.1(11) | 40.2(12) | 10.2(9) | 5.2(8) | 1.9(8) |
| O2 | 23.3(9) | 31.1(11) | 30.3(11) | -6.2(8) | 4.9(8) | 3.2(8) |
| N1 | 43.0(15) | 32.5(15) | 53.9(18) | -14.4(12) | 1.5(13) | 3.4(12) |
| N2 | 30.7(13) | 33.6(14) | 33.6(14) | 7.9(11) | 0.5(10) | -0.8(11) |
| C1 | 24.4(13) | 28.2(15) | 19.9(13) | -3.4(11) | 5.1(10) | 5.1(11) |
| C2 | 24.3(13) | 34.9(16) | 21.4(14) | -5.3(11) | 2.3(11) | 5.8(12) |
| C3 | 29.2(15) | 50.0(19) | 20.1(14) | -8.1(13) | -0.2(11) | 4.6(13) |
| C4 | 32.8(15) | 43.3(18) | 24.7(15) | 8.8(13) | 6.6(12) | 8.4(13) |
| C5 | 28.7(14) | 32.3(16) | 24.1(15) | 2.6(12) | 7.9(11) | 2.0(12) |
| C6 | 30.6(15) | 41.6(17) | 22.7(15) | -0.5(12) | 6.5(11) | 6.9(13) |
| C7 | 27.5(14) | 46.2(18) | 28.5(16) | 1.1(13) | 9.5(12) | -0.2(13) |
| C8 | 24.7(15) | 64(2) | 32.2(17) | -4.5(15) | 3.8(12) | 10.7(15) |
| C9 | 43.7(18) | 42.2(19) | 42.3(19) | 3.6(15) | 11.7(15) | 22.5(15) |
| C10 | 38.9(17) | 36.2(17) | 35.9(17) | -10.6(14) | 9.1(13) | 6.3(14) |
| C11 | 30.0(15) | 34.7(17) | 36.4(17) | -9.4(13) | -3.0(13) | -2.9(13) |
| C12 | 72(3) | 61(3) | 58(3) | -30(2) | 10(2) | 10(2) |
| C13 | 66(2) | 33(2) | 98(3) | -8(2) | 2(2) | -2.7(18) |
| C14 | 39.0(18) | 47(2) | 63(2) | 25.2(17) | 11.0(16) | 10.1(15) |
| C15 | 36.7(17) | 46.5(19) | 38.5(18) | -8.4(15) | 10.1(14) | 10.6(14) |
| C16 | 19.6(13) | 30.4(15) | 21.6(14) | -2.1(11) | 1(1) | 2.4(11) |
| C17 | 19.6(12) | 24.2(14) | 25.4(14) | 0.3(11) | 2.3(10) | 4.2(10) |
| C18 | 24.6(13) | 24.8(15) | 34.0(16) | -5.6(12) | -1.1(12) | 2.5(11) |
| C19 | 23.5(14) | 41.2(17) | 29.9(16) | -10.8(13) | 1.5(11) | 6.2(12) |
| C20 | 17.3(12) | 41.1(17) | 25.5(15) | -2.9(12) | 1.8(11) | -1.2(12) |
| C21 | 51(2) | 44(2) | 65(3) | -10.8(18) | -21.2(19) | 22.2(17) |
| C22 | 23.7(14) | 56(2) | 42.7(19) | 13.5(16) | -2.6(13) | 5.8(14) |
| C23 | 36.0(16) | 43.8(19) | 41.1(19) | -1.1(15) | -16.6(14) | -0.5(14) |
| C24 | 40.3(19) | 105(3) | 35(2) | 32(2) | 0.5(15) | 8(2) |
| C25 | 49(2) | 46(2) | 100(3) | 39(2) | -32(2) | -14.6(18) |
| C26 | 24.6(13) | 24.4(14) | 32.1(16) | 3.6(12) | 4.1(11) | 1.5(11) |
| C27 | 54(2) | 76(3) | 38(2) | 19.0(18) | 13.4(16) | 6.1(19) |
| C28 | 67(2) | 35.1(19) | 70(3) | 12.7(18) | -11(2) | 5.9(18) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Fe1 | C1 | 2.052(2) | N1 | C12 | 1.452(4) | |
| Fe1 | C2 | 2.036(3) | N1 | C13 | 1.460(4) | |
| Fe1 | C3 | 2.036(3) | N2 | C26 | 1.463(3) | |
| Fe1 | C4 | 2.045(3) | N2 | C27 | 1.459(4) | |
| Fe1 | C5 | 2.050(3) | N2 | C28 | 1.449(4) | |
| Fe1 | C6 | 2.040(3) | C1 | C2 | 1.451(4) | |
| Fe1 | C7 | 2.052(3) | C1 | C5 | 1.435(4) | |
| Fe1 | C8 | 2.050(3) | C2 | C3 | 1.424(4) | |
| Fe1 | C9 | 2.040(3) | C2 | C11 | 1.497(4) | |
| Fe1 | C10 | 2.035(3) | C3 | C4 | 1.411(4) | |
| Fe2 | C16 | 2.055(2) | C4 | C5 | 1.418(4) | |
| Fe2 | C17 | 2.039(3) | C6 | C7 | 1.413(4) | |
| Fe2 | C18 | 2.041(3) | C6 | C10 | 1.417(4) | |
| Fe2 | C19 | 2.047(3) | C7 | C8 | 1.415(4) | |
| Fe2 | C20 | 2.029(2) | C8 | C9 | 1.411(4) | |
| Fe2 | C21 | 2.028(3) | C9 | C10 | 1.424(4) | |
| Fe2 | C22 | 2.035(3) | C16 | C17 | 1.442(4) | |
| Fe2 | C23 | 2.040(3) | C16 | C20 | 1.440(3) | |
| Fe2 | C24 | 2.037(3) | C17 | C18 | 1.422(4) | |
| Fe2 | C25 | 2.030(3) | C17 | C26 | 1.504(3) | |
| Si1 | O1 | 1.6234(19) | C18 | C19 | 1.413(4) | |
| Si1 | O2 | 1.6406(18) | C19 | C20 | 1.416(4) | |
| Si1 | C1 | 1.847(3) | C21 | C22 | 1.399(5) | |
| Si1 | C16 | 1.848(3) | C21 | C25 | 1.385(5) | |
| O1 | C14 | 1.395(3) | C22 | C23 | 1.391(4) | |
| O2 | C15 | 1.415(3) | C23 | C24 | 1.405(5) | |
| N1 | C11 | 1.462(4) | C24 | C25 | 1.408(6) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| C1 | Fe1 | C7 | 126.91(11) | C25 | Fe2 | C24 | 40.51(16) | |
| C2 | Fe1 | C1 | 41.58(10) | O1 | Si1 | O2 | 111.08(10) | |
| C2 | Fe1 | C4 | 68.90(11) | O1 | Si1 | C1 | 106.53(11) | |
| C2 | Fe1 | C5 | 68.96(11) | O1 | Si1 | C16 | 109.40(11) | |
| C2 | Fe1 | C6 | 119.15(11) | O2 | Si1 | C1 | 110.85(10) | |
| C2 | Fe1 | C7 | 107.57(12) | O2 | Si1 | C16 | 106.94(10) | |
| C2 | Fe1 | C8 | 126.47(12) | C1 | Si1 | C16 | 112.09(12) | |
| C2 | Fe1 | C9 | 164.05(12) | C14 | O1 | Si1 | 127.22(18) | |
| C3 | Fe1 | C1 | 69.12(10) | C15 | O2 | Si1 | 124.28(17) | |
| C3 | Fe1 | C2 | 40.94(11) | C12 | N1 | C11 | 111.5(3) | |
| C3 | Fe1 | C4 | 40.46(12) | C12 | N1 | C13 | 110.8(3) | |
| C3 | Fe1 | C5 | 68.12(11) | C13 | N1 | C11 | 108.6(3) | |
| C3 | Fe1 | C6 | 153.71(12) | C27 | N2 | C26 | 110.0(2) | |
| C3 | Fe1 | C7 | 119.49(12) | C28 | N2 | C26 | 110.5(2) | |
| C3 | Fe1 | C8 | 107.93(12) | C28 | N2 | C27 | 110.0(3) | |
| C3 | Fe1 | C9 | 126.63(12) | Si1 | C1 | Fe1 | 125.55(13) | |
| C4 | Fe1 | C1 | 69.02(11) | C2 | C1 | Fe1 | 68.61(14) | |
| C4 | Fe1 | C5 | 40.51(11) | C2 | C1 | Si1 | 130.6(2) | |
| C4 | Fe1 | C7 | 153.31(11) | C5 | C1 | Fe1 | 69.43(14) | |
| C4 | Fe1 | C8 | 119.17(12) | C5 | C1 | Si1 | 122.9(2) | |
| C5 | Fe1 | C1 | 40.95(10) | C5 | C1 | C2 | 106.5(2) | |
| C5 | Fe1 | C7 | 165.00(11) | C1 | C2 | Fe1 | 69.81(14) | |
| C5 | Fe1 | C8 | 153.28(12) | C1 | C2 | C11 | 127.9(2) | |
| C6 | Fe1 | C1 | 107.61(11) | C3 | C2 | Fe1 | 69.52(15) | |
| C6 | Fe1 | C4 | 164.73(12) | C3 | C2 | C1 | 107.5(2) | |
| C6 | Fe1 | C5 | 127.43(11) | C3 | C2 | C11 | 124.6(2) | |
| C6 | Fe1 | C7 | 40.40(11) | C11 | C2 | Fe1 | 123.74(19) | |
| C6 | Fe1 | C8 | 67.97(11) | C2 | C3 | Fe1 | 69.54(15) | |
| C8 | Fe1 | C1 | 164.66(12) | C4 | C3 | Fe1 | 70.12(16) | |
| C8 | Fe1 | C7 | 40.36(11) | C4 | C3 | C2 | 109.0(2) | |
| C9 | Fe1 | C1 | 153.28(12) | C3 | C4 | Fe1 | 69.42(16) | |
| C9 | Fe1 | C4 | 107.78(12) | C3 | C4 | C5 | 108.0(3) | |
| C9 | Fe1 | C5 | 119.34(12) | C5 | C4 | Fe1 | 69.92(15) | |
| C9 | Fe1 | C6 | 68.13(12) | C1 | C5 | Fe1 | 69.62(14) | |
| C9 | Fe1 | C7 | 67.97(13) | C4 | C5 | Fe1 | 69.57(15) | |
| C9 | Fe1 | C8 | 40.37(13) | C4 | C5 | C1 | 108.9(2) | |
| C10 | Fe1 | C1 | 118.42(11) | C7 | C6 | Fe1 | 70.27(16) | |
| C10 | Fe1 | C2 | 153.42(11) | C7 | C6 | C10 | 108.6(3) | |
| C10 | Fe1 | C3 | 164.26(12) | C10 | C6 | Fe1 | 69.46(16) | |
| C10 | Fe1 | C4 | 126.66(12) | C6 | C7 | Fe1 | 69.33(15) | |
| C10 | Fe1 | C5 | 107.70(12) | C6 | C7 | C8 | 107.8(3) | |
| C10 | Fe1 | C6 | 40.71(12) | C8 | C7 | Fe1 | 69.73(16) | |
| C10 | Fe1 | C7 | 68.47(12) | C7 | C8 | Fe1 | 69.90(15) | |
| C10 | Fe1 | C8 | 68.53(12) | C9 | C8 | Fe1 | 69.41(16) | |
| C10 | Fe1 | C9 | 40.91(12) | C9 | C8 | C7 | 108.0(3) | |
| C17 | Fe2 | C16 | 41.24(10) | C8 | C9 | Fe1 | 70.21(17) | |
| C17 | Fe2 | C18 | 40.81(10) | C8 | C9 | C10 | 108.4(3) | |
| C17 | Fe2 | C19 | 68.67(11) | C10 | C9 | Fe1 | 69.37(16) | |
| C17 | Fe2 | C23 | 130.06(12) | C6 | C10 | Fe1 | 69.83(16) | |
| C18 | Fe2 | C16 | 69.03(10) | C6 | C10 | C9 | 107.1(3) | |
| C18 | Fe2 | C19 | 40.46(11) | C9 | C10 | Fe1 | 69.72(17) | |
| C19 | Fe2 | C16 | 69.15(10) | N1 | C11 | C2 | 114.7(2) | |
| C20 | Fe2 | C16 | 41.28(10) | Si1 | C16 | Fe2 | 127.97(13) | |
| C20 | Fe2 | C17 | 68.92(10) | C17 | C16 | Fe2 | 68.78(14) | |
| C20 | Fe2 | C18 | 68.33(11) | C17 | C16 | Si1 | 130.53(19) | |
| C20 | Fe2 | C19 | 40.64(11) | C20 | C16 | Fe2 | 68.41(14) | |
| C20 | Fe2 | C22 | 169.57(13) | C20 | C16 | Si1 | 123.4(2) | |
| C20 | Fe2 | C23 | 149.45(12) | C20 | C16 | C17 | 106.0(2) | |
| C20 | Fe2 | C24 | 117.14(13) | C16 | C17 | Fe2 | 69.99(14) | |
| C20 | Fe2 | C25 | 109.58(13) | C16 | C17 | C26 | 125.4(2) | |
| C21 | Fe2 | C16 | 108.15(12) | C18 | C17 | Fe2 | 69.66(15) | |
| C21 | Fe2 | C17 | 116.13(14) | C18 | C17 | C16 | 108.3(2) | |
| C21 | Fe2 | C18 | 148.65(15) | C18 | C17 | C26 | 126.3(2) | |
| C21 | Fe2 | C19 | 169.97(15) | C26 | C17 | Fe2 | 124.96(17) | |
| C21 | Fe2 | C20 | 131.16(13) | C17 | C18 | Fe2 | 69.53(15) | |
| C21 | Fe2 | C22 | 40.28(13) | C19 | C18 | Fe2 | 70.03(16) | |
| C21 | Fe2 | C23 | 67.37(13) | C19 | C18 | C17 | 108.7(2) | |
| C21 | Fe2 | C24 | 67.67(16) | C18 | C19 | Fe2 | 69.52(15) | |
| C21 | Fe2 | C25 | 39.90(16) | C18 | C19 | C20 | 107.8(2) | |
| C22 | Fe2 | C16 | 130.01(12) | C20 | C19 | Fe2 | 69.00(15) | |
| C22 | Fe2 | C17 | 108.04(11) | C16 | C20 | Fe2 | 70.32(14) | |
| C22 | Fe2 | C18 | 116.38(12) | C19 | C20 | Fe2 | 70.36(15) | |
| C22 | Fe2 | C19 | 148.67(13) | C19 | C20 | C16 | 109.2(2) | |
| C22 | Fe2 | C23 | 39.92(13) | C22 | C21 | Fe2 | 70.13(18) | |
| C22 | Fe2 | C24 | 67.66(13) | C25 | C21 | Fe2 | 70.1(2) | |
| C23 | Fe2 | C16 | 168.58(12) | C25 | C21 | C22 | 108.4(3) | |
| C23 | Fe2 | C18 | 108.93(12) | C21 | C22 | Fe2 | 69.59(18) | |
| C23 | Fe2 | C19 | 117.11(12) | C23 | C22 | Fe2 | 70.23(17) | |
| C24 | Fe2 | C16 | 149.19(14) | C23 | C22 | C21 | 107.9(3) | |
| C24 | Fe2 | C17 | 169.03(15) | C22 | C23 | Fe2 | 69.85(17) | |
| C24 | Fe2 | C18 | 130.89(15) | C22 | C23 | C24 | 108.3(3) | |
| C24 | Fe2 | C19 | 109.37(14) | C24 | C23 | Fe2 | 69.72(18) | |
| C24 | Fe2 | C23 | 40.33(14) | C23 | C24 | Fe2 | 69.96(18) | |
| C25 | Fe2 | C16 | 116.31(14) | C23 | C24 | C25 | 107.1(3) | |
| C25 | Fe2 | C17 | 148.56(16) | C25 | C24 | Fe2 | 69.5(2) | |
| C25 | Fe2 | C18 | 170.03(17) | C21 | C25 | Fe2 | 70.0(2) | |
| C25 | Fe2 | C19 | 131.77(16) | C21 | C25 | C24 | 108.3(3) | |
| C25 | Fe2 | C22 | 67.45(14) | C24 | C25 | Fe2 | 70.0(2) | |
| C25 | Fe2 | C23 | 67.57(14) | N2 | C26 | C17 | 112.8(2) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | C1 | C2 | C3 | 59.54(18) | C2 | C1 | C5 | Fe1 | 58.82(17) | |
| Fe1 | C1 | C2 | C11 | -117.6(3) | C2 | C1 | C5 | C4 | 0.2(3) | |
| Fe1 | C1 | C5 | C4 | -58.60(19) | C2 | C3 | C4 | Fe1 | -58.81(18) | |
| Fe1 | C2 | C3 | C4 | 59.16(19) | C2 | C3 | C4 | C5 | 0.7(3) | |
| Fe1 | C2 | C11 | N1 | -168.58(19) | C3 | C2 | C11 | N1 | 104.3(3) | |
| Fe1 | C3 | C4 | C5 | 59.50(19) | C3 | C4 | C5 | Fe1 | -59.19(19) | |
| Fe1 | C4 | C5 | C1 | 58.62(18) | C3 | C4 | C5 | C1 | -0.6(3) | |
| Fe1 | C6 | C7 | C8 | -59.31(19) | C5 | C1 | C2 | Fe1 | -59.34(17) | |
| Fe1 | C6 | C10 | C9 | 60.07(19) | C5 | C1 | C2 | C3 | 0.2(3) | |
| Fe1 | C7 | C8 | C9 | -59.1(2) | C5 | C1 | C2 | C11 | -177.0(2) | |
| Fe1 | C8 | C9 | C10 | -59.0(2) | C6 | C7 | C8 | Fe1 | 59.05(19) | |
| Fe1 | C9 | C10 | C6 | -60.14(19) | C6 | C7 | C8 | C9 | -0.1(3) | |
| Fe2 | C16 | C17 | C18 | -59.36(18) | C7 | C6 | C10 | Fe1 | -59.54(19) | |
| Fe2 | C16 | C17 | C26 | 119.3(2) | C7 | C6 | C10 | C9 | 0.5(3) | |
| Fe2 | C16 | C20 | C19 | 59.82(18) | C7 | C8 | C9 | Fe1 | 59.5(2) | |
| Fe2 | C17 | C18 | C19 | -59.23(19) | C7 | C8 | C9 | C10 | 0.4(3) | |
| Fe2 | C17 | C26 | N2 | -177.68(18) | C8 | C9 | C10 | Fe1 | 59.6(2) | |
| Fe2 | C18 | C19 | C20 | -58.58(18) | C8 | C9 | C10 | C6 | -0.6(3) | |
| Fe2 | C19 | C20 | C16 | -59.80(18) | C10 | C6 | C7 | Fe1 | 59.04(19) | |
| Fe2 | C21 | C22 | C23 | 60.0(2) | C10 | C6 | C7 | C8 | -0.3(3) | |
| Fe2 | C21 | C25 | C24 | -59.8(2) | C11 | C2 | C3 | Fe1 | 117.6(3) | |
| Fe2 | C22 | C23 | C24 | 59.3(2) | C11 | C2 | C3 | C4 | 176.7(2) | |
| Fe2 | C23 | C24 | C25 | 59.8(2) | C12 | N1 | C11 | C2 | -58.1(3) | |
| Fe2 | C24 | C25 | C21 | 59.8(2) | C13 | N1 | C11 | C2 | 179.4(3) | |
| Si1 | C1 | C2 | Fe1 | 119.1(2) | C16 | Si1 | O1 | C14 | -103.3(3) | |
| Si1 | C1 | C2 | C3 | 178.67(19) | C16 | Si1 | O2 | C15 | -159.9(2) | |
| Si1 | C1 | C2 | C11 | 1.5(4) | C16 | Si1 | C1 | Fe1 | -51.1(2) | |
| Si1 | C1 | C5 | Fe1 | -119.80(18) | C16 | Si1 | C1 | C2 | -142.3(2) | |
| Si1 | C1 | C5 | C4 | -178.39(18) | C16 | Si1 | C1 | C5 | 35.9(2) | |
| Si1 | C16 | C17 | Fe2 | -122.4(2) | C16 | C17 | C18 | Fe2 | 59.56(17) | |
| Si1 | C16 | C17 | C18 | 178.21(19) | C16 | C17 | C18 | C19 | 0.3(3) | |
| Si1 | C16 | C17 | C26 | -3.1(4) | C16 | C17 | C26 | N2 | 93.2(3) | |
| Si1 | C16 | C20 | Fe2 | 122.11(19) | C17 | C16 | C20 | Fe2 | -58.74(17) | |
| Si1 | C16 | C20 | C19 | -178.07(18) | C17 | C16 | C20 | C19 | 1.1(3) | |
| O1 | Si1 | O2 | C15 | 80.8(2) | C17 | C18 | C19 | Fe2 | 58.93(18) | |
| O1 | Si1 | C1 | Fe1 | 68.56(18) | C17 | C18 | C19 | C20 | 0.3(3) | |
| O1 | Si1 | C1 | C2 | -22.7(3) | C18 | C17 | C26 | N2 | -88.4(3) | |
| O1 | Si1 | C1 | C5 | 155.5(2) | C18 | C19 | C20 | Fe2 | 58.90(18) | |
| O1 | Si1 | C16 | Fe2 | 66.48(18) | C18 | C19 | C20 | C16 | -0.9(3) | |
| O1 | Si1 | C16 | C17 | 160.1(2) | C20 | C16 | C17 | Fe2 | 58.50(17) | |
| O1 | Si1 | C16 | C20 | -21.0(2) | C20 | C16 | C17 | C18 | -0.9(3) | |
| O2 | Si1 | O1 | C14 | 14.5(3) | C20 | C16 | C17 | C26 | 177.8(2) | |
| O2 | Si1 | C1 | Fe1 | -170.47(14) | C21 | C22 | C23 | Fe2 | -59.6(2) | |
| O2 | Si1 | C1 | C2 | 98.3(2) | C21 | C22 | C23 | C24 | -0.3(3) | |
| O2 | Si1 | C1 | C5 | -83.5(2) | C22 | C21 | C25 | Fe2 | 59.9(2) | |
| O2 | Si1 | C16 | Fe2 | -53.91(18) | C22 | C21 | C25 | C24 | 0.2(4) | |
| O2 | Si1 | C16 | C17 | 39.7(3) | C22 | C23 | C24 | Fe2 | -59.4(2) | |
| O2 | Si1 | C16 | C20 | -141.4(2) | C22 | C23 | C24 | C25 | 0.4(4) | |
| C1 | Si1 | O1 | C14 | 135.3(3) | C23 | C24 | C25 | Fe2 | -60.1(2) | |
| C1 | Si1 | O2 | C15 | -37.5(2) | C23 | C24 | C25 | C21 | -0.4(4) | |
| C1 | Si1 | C16 | Fe2 | -175.58(15) | C25 | C21 | C22 | Fe2 | -59.9(2) | |
| C1 | Si1 | C16 | C17 | -82.0(3) | C25 | C21 | C22 | C23 | 0.1(4) | |
| C1 | Si1 | C16 | C20 | 97.0(2) | C26 | C17 | C18 | Fe2 | -119.1(3) | |
| C1 | C2 | C3 | Fe1 | -59.72(17) | C26 | C17 | C18 | C19 | -178.3(2) | |
| C1 | C2 | C3 | C4 | -0.6(3) | C27 | N2 | C26 | C17 | -160.0(3) | |
| C1 | C2 | C11 | N1 | -79.0(3) | C28 | N2 | C26 | C17 | 78.4(3) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H3 | 5407 | 7822 | 68 | 40 |
| H4 | 6339 | 10142 | 56 | 40 |
| H5 | 8195 | 10295 | 745 | 34 |
| H6 | 6159 | 8710 | 1994 | 38 |
| H7 | 4332 | 7517 | 1480 | 40 |
| H8 | 3327 | 9130 | 820 | 48 |
| H9 | 4529 | 11316 | 929 | 51 |
| H10 | 6310 | 11060 | 1652 | 44 |
| H11A | 6491 | 5962 | 1205 | 41 |
| H11B | 5585 | 5805 | 686 | 41 |
| H12A | 6522 | 4854 | -51 | 96 |
| H12B | 7992 | 4332 | 11 | 96 |
| H12C | 7698 | 5897 | 8 | 96 |
| H13A | 6050 | 3523 | 687 | 99 |
| H13B | 6974 | 3687 | 1202 | 99 |
| H13C | 7522 | 3007 | 717 | 99 |
| H14A | 10005 | 5656 | 1884 | 74 |
| H14B | 8669 | 4851 | 1893 | 74 |
| H14C | 9202 | 5722 | 2375 | 74 |
| H15A | 9772 | 6341 | 739 | 60 |
| H15B | 11270 | 6125 | 934 | 60 |
| H15C | 10851 | 7355 | 571 | 60 |
| H18 | 10296 | 12345 | 2296 | 34 |
| H19 | 8710 | 11292 | 2852 | 38 |
| H20 | 8049 | 9054 | 2476 | 34 |
| H21 | 12050 | 7672 | 2216 | 66 |
| H22 | 13139 | 9896 | 2360 | 49 |
| H23 | 12417 | 10860 | 3164 | 50 |
| H24 | 10855 | 9240 | 3516 | 72 |
| H25 | 10653 | 7258 | 2924 | 80 |
| H26A | 11727 | 11349 | 1556 | 32 |
| H26B | 11249 | 9974 | 1297 | 32 |
| H27A | 11908 | 11723 | 595 | 83 |
| H27B | 10570 | 11812 | 241 | 83 |
| H27C | 11071 | 10405 | 466 | 83 |
| H28A | 9777 | 13132 | 1389 | 88 |
| H28B | 9861 | 13469 | 801 | 88 |
| H28C | 11164 | 13328 | 1173 | 88 |
Experimental
Single crystals of C28H38Fe2N2O2Si [2925] 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 ShelXT [2] structure solution program using Intrinsic Phasing and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [2925]
Crystal Data for C28H38Fe2N2O2Si (M =574.39 g/mol): monoclinic, space group P21/n (no. 14), a = 10.3208(4) Å, b = 10.0402(6) Å, c = 26.4327(13) Å, β = 95.095(4)°, V = 2728.2(2) Å3, Z = 4, T = 173.15 K, μ(MoKα) = 1.135 mm-1, Dcalc = 1.398 g/cm3, 37528 reflections measured (4.342° ≤ 2Θ ≤ 53.998°), 5949 unique (Rint = 0.0598, Rsigma = 0.0468) which were used in all calculations. The final R1 was 0.0398 (I > 2σ(I)) and wR2 was 0.0903 (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), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18),
C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
H15C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
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.