| Identification code | cu_B0226_0m |
| Empirical formula | C30H45Cl3Fe2N2OSi2Zn |
| Formula weight | 789.28 |
| Temperature/K | 122.99 |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 11.7094(4) |
| b/Å | 11.0885(7) |
| c/Å | 34.587(2) |
| α/° | 90 |
| β/° | 97.640(3) |
| γ/° | 90 |
| Volume/Å3 | 4450.9(4) |
| Z | 4 |
| ρcalcg/cm3 | 1.178 |
| μ/mm‑1 | 8.118 |
| F(000) | 1632.0 |
| Crystal size/mm3 | 0.217 × 0.06 × 0.032 |
| Radiation | CuKα (λ = 1.54178) |
| 2Θ range for data collection/° | 7.71 to 144.97 |
| Index ranges | -14 ≤ h ≤ 12, -13 ≤ k ≤ 13, -41 ≤ l ≤ 42 |
| Reflections collected | 35325 |
| Independent reflections | 8747 [Rint = 0.0530, Rsigma = 0.0394] |
| Data/restraints/parameters | 8747/1/382 |
| Goodness-of-fit on F2 | 1.059 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0344, wR2 = 0.0841 |
| Final R indexes [all data] | R1 = 0.0419, wR2 = 0.0870 |
| Largest diff. peak/hole / e Å-3 | 0.54/-0.58 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Zn1 | 7112.1(3) | 10099.2(3) | 3405.8(2) | 26.50(9) |
| Fe1 | 6215.7(3) | 7682.6(3) | 4911.2(2) | 25.19(9) |
| Fe2 | 3860.3(3) | 4723.5(3) | 2459.3(2) | 20.12(9) |
| Cl1 | 7771.0(7) | 11726.7(6) | 3745.5(2) | 47.38(18) |
| Cl2 | 6107.0(5) | 10684.9(5) | 2828.8(2) | 28.45(12) |
| Cl3 | 8344.1(6) | 8596.9(6) | 3321.2(2) | 41.10(16) |
| Si1 | 6480.7(5) | 5656.1(6) | 4167.3(2) | 23.98(13) |
| Si2 | 4703.1(5) | 4858.4(5) | 3455.3(2) | 22.32(13) |
| O1 | 5845.8(14) | 5376.6(14) | 3728.2(4) | 26.0(3) |
| N1 | 5901.0(16) | 9289.4(16) | 3712.4(5) | 22.2(4) |
| N2 | 7599.5(16) | 4268.6(16) | 2764.9(5) | 21.9(4) |
| C1 | 5687(2) | 6894(2) | 4382.0(6) | 23.6(5) |
| C2 | 5772.9(19) | 8194(2) | 4346.7(6) | 22.3(4) |
| C3 | 5024(2) | 8735(2) | 4591.4(6) | 26.9(5) |
| C4 | 4466(2) | 7813(2) | 4777.0(7) | 29.3(5) |
| C5 | 4868(2) | 6688(2) | 4652.1(6) | 25.5(5) |
| C6 | 7749(2) | 6918(3) | 5142.1(8) | 41.5(7) |
| C7 | 7900(2) | 8156(3) | 5068.0(8) | 44.3(7) |
| C8 | 7178(3) | 8816(3) | 5286.1(8) | 43.8(7) |
| C9 | 6575(2) | 7987(3) | 5495.8(7) | 38.8(6) |
| C10 | 6922(3) | 6813(3) | 5406.5(7) | 40.5(6) |
| C11 | 6511(2) | 8879(2) | 4097.4(6) | 23.7(5) |
| C12 | 4990(2) | 10174(2) | 3764.0(7) | 28.7(5) |
| C13 | 5393(2) | 8261(2) | 3478.7(7) | 26.8(5) |
| C14 | 6431(3) | 4279(2) | 4471.1(7) | 37.0(6) |
| C15 | 8002(2) | 6047(3) | 4118.6(8) | 36.7(6) |
| C16 | 3367(2) | 5527(2) | 3606.1(8) | 34.6(6) |
| C17 | 4679(3) | 3191(2) | 3518.7(8) | 40.1(6) |
| C18 | 4835.4(18) | 5353.1(18) | 2951.4(6) | 18.1(4) |
| C19 | 5538.9(18) | 4893.7(18) | 2669.6(6) | 17.8(4) |
| C20 | 5293.6(18) | 5561.2(19) | 2315.9(6) | 19.9(4) |
| C21 | 4444.6(18) | 6435.8(19) | 2372.2(6) | 21.3(4) |
| C22 | 4167.0(18) | 6311.3(18) | 2756.1(6) | 20.1(4) |
| C23 | 2685(3) | 3521(3) | 2618.9(9) | 44.4(7) |
| C24 | 3494(2) | 2930(2) | 2422.5(10) | 45.2(7) |
| C25 | 3441(3) | 3434(3) | 2048.5(9) | 49.7(8) |
| C26 | 2604(3) | 4330(3) | 2014.6(10) | 51.3(8) |
| C27 | 2129(2) | 4386(3) | 2369.6(11) | 49.9(8) |
| C28 | 6361.9(18) | 3859.4(19) | 2717.6(7) | 20.9(4) |
| C29 | 7908(2) | 5011(3) | 3119.2(8) | 35.7(6) |
| C30 | 8392(2) | 3213(2) | 2756.6(8) | 33.0(6) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Zn1 | 33.66(17) | 23.87(16) | 23.78(16) | 2.78(12) | 10.57(13) | -5.02(12) |
| Fe1 | 30.56(19) | 29.8(2) | 15.72(17) | 0.87(14) | 5.04(14) | -0.89(15) |
| Fe2 | 17.36(16) | 18.94(17) | 24.13(18) | -2.86(13) | 3.09(13) | -3.62(13) |
| Cl1 | 55.3(4) | 41.8(4) | 45.9(4) | -9.3(3) | 10.1(3) | -23.9(3) |
| Cl2 | 41.4(3) | 21.3(3) | 24.6(3) | 3.5(2) | 11.5(2) | 3.5(2) |
| Cl3 | 42.5(3) | 40.9(3) | 44.5(4) | 12.8(3) | 22.9(3) | 9.5(3) |
| Si1 | 29.7(3) | 25.4(3) | 17.4(3) | 4.4(2) | 5.1(2) | 3.2(2) |
| Si2 | 31.3(3) | 15.4(3) | 21.7(3) | 0.9(2) | 8.7(2) | -0.8(2) |
| O1 | 36.1(9) | 23.5(8) | 19.0(8) | 1.4(6) | 6.2(7) | 1.8(7) |
| N1 | 27.9(10) | 18.9(9) | 20.5(9) | 1.2(7) | 5.7(7) | -3.6(7) |
| N2 | 22.1(9) | 20.4(9) | 24.4(10) | 3.3(7) | 7.3(7) | 3.5(7) |
| C1 | 28.7(11) | 26.3(12) | 16(1) | 2.9(9) | 3.3(9) | -0.1(9) |
| C2 | 26.1(11) | 24.1(11) | 16.6(10) | 0.5(8) | 2.7(8) | -1.0(9) |
| C3 | 34.3(12) | 28.0(12) | 18.7(11) | 1.3(9) | 4.2(9) | 3.3(10) |
| C4 | 27.5(12) | 39.0(14) | 22.4(12) | 0.7(10) | 7.3(9) | 1.3(10) |
| C5 | 30.1(12) | 26.4(12) | 20.4(11) | 2.6(9) | 4.7(9) | -2.1(9) |
| C6 | 37.7(14) | 58.8(18) | 25.0(13) | -3.2(12) | -6.3(11) | 11.7(13) |
| C7 | 32.1(14) | 70(2) | 28.9(14) | 4.1(13) | -2.1(11) | -10.2(13) |
| C8 | 46.9(16) | 46.9(17) | 33.7(15) | -7.6(12) | -8.5(12) | -8.9(13) |
| C9 | 44.4(15) | 54.1(17) | 17.4(12) | -2.2(11) | 2.0(11) | -1.3(13) |
| C10 | 47.0(16) | 51.2(17) | 20.6(12) | 10.4(11) | -5.6(11) | 1.7(13) |
| C11 | 27.7(11) | 23.7(11) | 19.7(11) | 1.3(9) | 3.4(9) | -3.6(9) |
| C12 | 34.8(13) | 22.1(12) | 30.5(13) | 5.6(9) | 9.6(10) | 1.5(10) |
| C13 | 36.6(13) | 19.7(11) | 23.4(11) | 2.9(9) | 1.2(10) | -5.4(9) |
| C14 | 51.7(16) | 35.1(14) | 25.0(13) | 7.4(10) | 8.0(11) | 8.2(12) |
| C15 | 31.9(13) | 46.6(16) | 32.1(14) | 0.4(11) | 6.2(11) | 6.5(11) |
| C16 | 33.5(13) | 37.1(14) | 36.5(14) | 1.1(11) | 16.5(11) | -4.7(11) |
| C17 | 69.4(19) | 19.7(12) | 32.9(14) | 5.8(10) | 13.0(13) | -3.3(12) |
| C18 | 19.2(10) | 13.3(10) | 22.0(11) | -1.7(8) | 3.2(8) | -2.5(8) |
| C19 | 19.6(10) | 13.9(10) | 20.3(10) | -1.3(8) | 3.5(8) | -2.5(8) |
| C20 | 18.1(10) | 20.1(10) | 21.9(11) | 0.8(8) | 4.7(8) | -2.5(8) |
| C21 | 19.6(10) | 18.1(10) | 25.4(11) | 2.4(8) | 0.2(8) | -1.6(8) |
| C22 | 19.3(10) | 14.6(10) | 26.3(11) | 0.1(8) | 2.9(8) | -0.7(8) |
| C23 | 43.7(16) | 43.5(16) | 47.6(16) | -8.2(13) | 12.0(13) | -30.6(13) |
| C24 | 36.5(15) | 21.4(13) | 74(2) | -12.0(13) | -4.4(14) | -9.9(11) |
| C25 | 39.7(16) | 63(2) | 48.6(18) | -33.6(16) | 11.9(13) | -26.4(15) |
| C26 | 39.7(16) | 58.9(19) | 48.3(18) | 4.3(15) | -20.1(14) | -23.3(15) |
| C27 | 19.1(12) | 41.5(16) | 89(2) | -19.9(16) | 6.5(14) | -9.7(11) |
| C28 | 22.7(10) | 16.5(10) | 24.4(11) | 1.5(8) | 6.4(8) | 0.9(8) |
| C29 | 27.2(12) | 43.3(15) | 35.4(14) | -9.7(11) | 0.1(10) | -0.6(11) |
| C30 | 27.6(12) | 26.8(12) | 46.0(15) | 8.2(11) | 10.4(11) | 11.8(10) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Zn1 | Cl1 | 2.2342(7) | Si2 | C17 | 1.863(2) | |
| Zn1 | Cl2 | 2.2727(6) | Si2 | C18 | 1.853(2) | |
| Zn1 | Cl3 | 2.2481(7) | N1 | C11 | 1.496(3) | |
| Zn1 | N1 | 2.0836(18) | N1 | C12 | 1.477(3) | |
| Fe1 | C1 | 2.049(2) | N1 | C13 | 1.476(3) | |
| Fe1 | C2 | 2.033(2) | N2 | C28 | 1.507(3) | |
| Fe1 | C3 | 2.031(2) | N2 | C29 | 1.481(3) | |
| Fe1 | C4 | 2.045(2) | N2 | C30 | 1.496(3) | |
| Fe1 | C5 | 2.033(2) | C1 | C2 | 1.451(3) | |
| Fe1 | C6 | 2.049(3) | C1 | C5 | 1.443(3) | |
| Fe1 | C7 | 2.044(3) | C2 | C3 | 1.429(3) | |
| Fe1 | C8 | 2.036(3) | C2 | C11 | 1.505(3) | |
| Fe1 | C9 | 2.038(2) | C3 | C4 | 1.413(3) | |
| Fe1 | C10 | 2.042(2) | C4 | C5 | 1.421(3) | |
| Fe2 | C18 | 2.042(2) | C6 | C7 | 1.412(4) | |
| Fe2 | C19 | 2.012(2) | C6 | C10 | 1.423(4) | |
| Fe2 | C20 | 2.036(2) | C7 | C8 | 1.410(4) | |
| Fe2 | C21 | 2.054(2) | C8 | C9 | 1.417(4) | |
| Fe2 | C22 | 2.046(2) | C9 | C10 | 1.409(4) | |
| Fe2 | C23 | 2.045(3) | C18 | C19 | 1.449(3) | |
| Fe2 | C24 | 2.035(3) | C18 | C22 | 1.434(3) | |
| Fe2 | C25 | 2.030(3) | C19 | C20 | 1.426(3) | |
| Fe2 | C26 | 2.029(3) | C19 | C28 | 1.493(3) | |
| Fe2 | C27 | 2.044(3) | C20 | C21 | 1.421(3) | |
| Si1 | O1 | 1.6295(17) | C21 | C22 | 1.415(3) | |
| Si1 | C1 | 1.866(2) | C23 | C24 | 1.400(4) | |
| Si1 | C14 | 1.859(3) | C23 | C27 | 1.392(5) | |
| Si1 | C15 | 1.862(3) | C24 | C25 | 1.403(5) | |
| Si2 | O1 | 1.6357(17) | C25 | C26 | 1.390(5) | |
| Si2 | C16 | 1.868(3) | C26 | C27 | 1.415(5) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | Zn1 | Cl2 | 109.47(3) | O1 | Si1 | C1 | 108.73(9) | |
| Cl1 | Zn1 | Cl3 | 118.97(3) | O1 | Si1 | C14 | 109.02(11) | |
| Cl3 | Zn1 | Cl2 | 111.33(3) | O1 | Si1 | C15 | 106.46(11) | |
| N1 | Zn1 | Cl1 | 106.93(5) | C14 | Si1 | C1 | 108.94(11) | |
| N1 | Zn1 | Cl2 | 105.19(6) | C14 | Si1 | C15 | 110.17(13) | |
| N1 | Zn1 | Cl3 | 103.82(5) | C15 | Si1 | C1 | 113.43(12) | |
| C1 | Fe1 | C6 | 108.47(10) | O1 | Si2 | C16 | 110.55(11) | |
| C2 | Fe1 | C1 | 41.65(9) | O1 | Si2 | C17 | 107.76(12) | |
| C2 | Fe1 | C4 | 69.04(9) | O1 | Si2 | C18 | 105.93(9) | |
| C2 | Fe1 | C6 | 126.01(10) | C17 | Si2 | C16 | 109.55(13) | |
| C2 | Fe1 | C7 | 107.28(10) | C18 | Si2 | C16 | 108.85(11) | |
| C2 | Fe1 | C8 | 119.24(11) | C18 | Si2 | C17 | 114.14(11) | |
| C2 | Fe1 | C9 | 154.08(11) | Si1 | O1 | Si2 | 147.29(11) | |
| C2 | Fe1 | C10 | 163.80(11) | C11 | N1 | Zn1 | 107.89(13) | |
| C3 | Fe1 | C1 | 69.77(9) | C12 | N1 | Zn1 | 109.06(13) | |
| C3 | Fe1 | C2 | 41.19(9) | C12 | N1 | C11 | 111.17(17) | |
| C3 | Fe1 | C4 | 40.56(10) | C13 | N1 | Zn1 | 107.83(14) | |
| C3 | Fe1 | C5 | 68.57(10) | C13 | N1 | C11 | 111.26(17) | |
| C3 | Fe1 | C6 | 162.41(11) | C13 | N1 | C12 | 109.54(18) | |
| C3 | Fe1 | C7 | 124.48(12) | C29 | N2 | C28 | 112.49(17) | |
| C3 | Fe1 | C8 | 105.92(11) | C29 | N2 | C30 | 111.54(19) | |
| C3 | Fe1 | C9 | 118.80(11) | C30 | N2 | C28 | 110.63(17) | |
| C3 | Fe1 | C10 | 154.24(11) | Si1 | C1 | Fe1 | 124.18(12) | |
| C4 | Fe1 | C1 | 69.66(9) | C2 | C1 | Fe1 | 68.61(12) | |
| C4 | Fe1 | C6 | 156.54(12) | C2 | C1 | Si1 | 130.77(17) | |
| C5 | Fe1 | C1 | 41.39(9) | C5 | C1 | Fe1 | 68.71(12) | |
| C5 | Fe1 | C2 | 69.14(9) | C5 | C1 | Si1 | 123.38(17) | |
| C5 | Fe1 | C4 | 40.78(10) | C5 | C1 | C2 | 105.75(19) | |
| C5 | Fe1 | C6 | 122.40(11) | C1 | C2 | Fe1 | 69.75(12) | |
| C5 | Fe1 | C7 | 157.16(11) | C1 | C2 | C11 | 127.0(2) | |
| C5 | Fe1 | C8 | 161.33(11) | C3 | C2 | Fe1 | 69.31(12) | |
| C5 | Fe1 | C9 | 124.95(11) | C3 | C2 | C1 | 108.18(19) | |
| C5 | Fe1 | C10 | 108.53(11) | C3 | C2 | C11 | 124.8(2) | |
| C7 | Fe1 | C1 | 120.88(11) | C11 | C2 | Fe1 | 126.74(16) | |
| C7 | Fe1 | C4 | 160.85(12) | C2 | C3 | Fe1 | 69.50(13) | |
| C7 | Fe1 | C6 | 40.37(13) | C4 | C3 | Fe1 | 70.25(14) | |
| C8 | Fe1 | C1 | 155.34(11) | C4 | C3 | C2 | 108.8(2) | |
| C8 | Fe1 | C4 | 123.65(12) | C3 | C4 | Fe1 | 69.19(14) | |
| C8 | Fe1 | C6 | 67.98(12) | C3 | C4 | C5 | 107.8(2) | |
| C8 | Fe1 | C7 | 40.46(13) | C5 | C4 | Fe1 | 69.16(14) | |
| C8 | Fe1 | C9 | 40.71(12) | C1 | C5 | Fe1 | 69.90(13) | |
| C8 | Fe1 | C10 | 68.23(12) | C4 | C5 | Fe1 | 70.06(14) | |
| C9 | Fe1 | C1 | 162.77(10) | C4 | C5 | C1 | 109.5(2) | |
| C9 | Fe1 | C4 | 106.38(11) | C7 | C6 | Fe1 | 69.60(16) | |
| C9 | Fe1 | C6 | 68.11(11) | C7 | C6 | C10 | 108.0(3) | |
| C9 | Fe1 | C7 | 68.26(11) | C10 | C6 | Fe1 | 69.39(15) | |
| C9 | Fe1 | C10 | 40.42(12) | C6 | C7 | Fe1 | 70.03(16) | |
| C10 | Fe1 | C1 | 126.06(11) | C8 | C7 | Fe1 | 69.47(16) | |
| C10 | Fe1 | C4 | 120.37(11) | C8 | C7 | C6 | 108.0(3) | |
| C10 | Fe1 | C6 | 40.70(12) | C7 | C8 | Fe1 | 70.08(16) | |
| C10 | Fe1 | C7 | 68.28(12) | C7 | C8 | C9 | 108.2(3) | |
| C18 | Fe2 | C21 | 69.27(8) | C9 | C8 | Fe1 | 69.73(15) | |
| C18 | Fe2 | C22 | 41.08(8) | C8 | C9 | Fe1 | 69.56(15) | |
| C18 | Fe2 | C23 | 108.65(10) | C10 | C9 | Fe1 | 69.95(14) | |
| C18 | Fe2 | C27 | 128.49(12) | C10 | C9 | C8 | 108.0(3) | |
| C19 | Fe2 | C18 | 41.88(8) | C6 | C10 | Fe1 | 69.92(15) | |
| C19 | Fe2 | C20 | 41.25(8) | C9 | C10 | Fe1 | 69.63(15) | |
| C19 | Fe2 | C21 | 68.77(8) | C9 | C10 | C6 | 107.8(3) | |
| C19 | Fe2 | C22 | 68.89(8) | N1 | C11 | C2 | 114.87(18) | |
| C19 | Fe2 | C23 | 128.60(11) | Si2 | C18 | Fe2 | 125.11(11) | |
| C19 | Fe2 | C24 | 107.59(10) | C19 | C18 | Fe2 | 67.94(12) | |
| C19 | Fe2 | C25 | 116.93(11) | C19 | C18 | Si2 | 130.86(16) | |
| C19 | Fe2 | C26 | 150.35(12) | C22 | C18 | Fe2 | 69.59(12) | |
| C19 | Fe2 | C27 | 166.77(12) | C22 | C18 | Si2 | 123.60(16) | |
| C20 | Fe2 | C18 | 70.09(8) | C22 | C18 | C19 | 105.50(18) | |
| C20 | Fe2 | C21 | 40.64(8) | C18 | C19 | Fe2 | 70.18(12) | |
| C20 | Fe2 | C22 | 68.54(8) | C18 | C19 | C28 | 127.69(19) | |
| C20 | Fe2 | C23 | 165.82(11) | C20 | C19 | Fe2 | 70.29(12) | |
| C20 | Fe2 | C27 | 151.57(12) | C20 | C19 | C18 | 109.07(18) | |
| C22 | Fe2 | C21 | 40.39(9) | C20 | C19 | C28 | 123.19(19) | |
| C23 | Fe2 | C21 | 153.12(11) | C28 | C19 | Fe2 | 123.59(14) | |
| C23 | Fe2 | C22 | 120.36(10) | C19 | C20 | Fe2 | 68.46(12) | |
| C24 | Fe2 | C18 | 118.43(11) | C21 | C20 | Fe2 | 70.35(12) | |
| C24 | Fe2 | C20 | 127.19(11) | C21 | C20 | C19 | 107.55(18) | |
| C24 | Fe2 | C21 | 164.99(12) | C20 | C21 | Fe2 | 69.01(12) | |
| C24 | Fe2 | C22 | 153.38(12) | C22 | C21 | Fe2 | 69.49(12) | |
| C24 | Fe2 | C23 | 40.13(13) | C22 | C21 | C20 | 108.31(19) | |
| C24 | Fe2 | C27 | 67.34(12) | C18 | C22 | Fe2 | 69.33(11) | |
| C25 | Fe2 | C18 | 151.71(12) | C21 | C22 | Fe2 | 70.12(12) | |
| C25 | Fe2 | C20 | 106.34(11) | C21 | C22 | C18 | 109.57(19) | |
| C25 | Fe2 | C21 | 127.09(12) | C24 | C23 | Fe2 | 69.56(16) | |
| C25 | Fe2 | C22 | 165.42(12) | C27 | C23 | Fe2 | 70.07(15) | |
| C25 | Fe2 | C23 | 67.70(12) | C27 | C23 | C24 | 108.2(3) | |
| C25 | Fe2 | C24 | 40.37(14) | C23 | C24 | Fe2 | 70.31(15) | |
| C25 | Fe2 | C27 | 67.80(12) | C23 | C24 | C25 | 108.2(3) | |
| C26 | Fe2 | C18 | 166.83(12) | C25 | C24 | Fe2 | 69.61(16) | |
| C26 | Fe2 | C20 | 116.83(12) | C24 | C25 | Fe2 | 70.02(15) | |
| C26 | Fe2 | C21 | 108.04(11) | C26 | C25 | Fe2 | 69.95(16) | |
| C26 | Fe2 | C22 | 128.80(12) | C26 | C25 | C24 | 107.8(3) | |
| C26 | Fe2 | C23 | 67.56(13) | C25 | C26 | Fe2 | 69.99(16) | |
| C26 | Fe2 | C24 | 67.47(13) | C25 | C26 | C27 | 108.2(3) | |
| C26 | Fe2 | C25 | 40.06(14) | C27 | C26 | Fe2 | 70.25(16) | |
| C26 | Fe2 | C27 | 40.65(14) | C23 | C27 | Fe2 | 70.12(15) | |
| C27 | Fe2 | C21 | 119.35(11) | C23 | C27 | C26 | 107.6(3) | |
| C27 | Fe2 | C22 | 109.77(10) | C26 | C27 | Fe2 | 69.10(15) | |
| C27 | Fe2 | C23 | 39.81(13) | C19 | C28 | N2 | 112.22(17) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| N2 | H2 | Cl21 | 0.952(17) | 2.27(2) | 3.1310(19) | 151(2) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | N1 | C11 | C2 | -176.00(15) | C7 | C6 | C10 | Fe1 | 59.11(18) | |
| Fe1 | C1 | C2 | C3 | -58.83(15) | C7 | C6 | C10 | C9 | -0.4(3) | |
| Fe1 | C1 | C2 | C11 | 121.4(2) | C7 | C8 | C9 | Fe1 | -59.76(19) | |
| Fe1 | C1 | C5 | C4 | 59.02(16) | C7 | C8 | C9 | C10 | -0.2(3) | |
| Fe1 | C2 | C3 | C4 | -59.45(16) | C8 | C9 | C10 | Fe1 | -59.36(18) | |
| Fe1 | C2 | C11 | N1 | -171.36(15) | C8 | C9 | C10 | C6 | 0.4(3) | |
| Fe1 | C3 | C4 | C5 | -58.56(16) | C10 | C6 | C7 | Fe1 | -58.97(18) | |
| Fe1 | C4 | C5 | C1 | -58.92(16) | C10 | C6 | C7 | C8 | 0.3(3) | |
| Fe1 | C6 | C7 | C8 | 59.30(19) | C11 | C2 | C3 | Fe1 | -121.1(2) | |
| Fe1 | C6 | C10 | C9 | -59.54(18) | C11 | C2 | C3 | C4 | 179.5(2) | |
| Fe1 | C7 | C8 | C9 | 59.55(18) | C12 | N1 | C11 | C2 | 64.5(2) | |
| Fe1 | C8 | C9 | C10 | 59.60(18) | C13 | N1 | C11 | C2 | -57.9(2) | |
| Fe1 | C9 | C10 | C6 | 59.72(18) | C14 | Si1 | O1 | Si2 | 51.0(2) | |
| Fe2 | C18 | C19 | C20 | 59.75(14) | C14 | Si1 | C1 | Fe1 | 66.80(17) | |
| Fe2 | C18 | C19 | C28 | -117.7(2) | C14 | Si1 | C1 | C2 | 157.0(2) | |
| Fe2 | C18 | C22 | C21 | -58.68(15) | C14 | Si1 | C1 | C5 | -18.7(2) | |
| Fe2 | C19 | C20 | C21 | 59.73(14) | C15 | Si1 | O1 | Si2 | 169.83(19) | |
| Fe2 | C19 | C28 | N2 | 163.05(14) | C15 | Si1 | C1 | Fe1 | -56.29(17) | |
| Fe2 | C20 | C21 | C22 | 58.52(15) | C15 | Si1 | C1 | C2 | 33.9(2) | |
| Fe2 | C21 | C22 | C18 | 58.21(14) | C15 | Si1 | C1 | C5 | -141.81(19) | |
| Fe2 | C23 | C24 | C25 | -59.54(18) | C16 | Si2 | O1 | Si1 | 48.4(2) | |
| Fe2 | C23 | C27 | C26 | 59.17(18) | C16 | Si2 | C18 | Fe2 | -73.96(15) | |
| Fe2 | C24 | C25 | C26 | -59.98(19) | C16 | Si2 | C18 | C19 | -164.02(19) | |
| Fe2 | C25 | C26 | C27 | -60.12(19) | C16 | Si2 | C18 | C22 | 13.5(2) | |
| Fe2 | C26 | C27 | C23 | -59.81(19) | C17 | Si2 | O1 | Si1 | -71.3(2) | |
| Si1 | C1 | C2 | Fe1 | -117.3(2) | C17 | Si2 | C18 | Fe2 | 48.76(18) | |
| Si1 | C1 | C2 | C3 | -176.15(17) | C17 | Si2 | C18 | C19 | -41.3(2) | |
| Si1 | C1 | C2 | C11 | 4.0(4) | C17 | Si2 | C18 | C22 | 136.20(19) | |
| Si1 | C1 | C5 | Fe1 | 117.73(17) | C18 | Si2 | O1 | Si1 | 166.18(18) | |
| Si1 | C1 | C5 | C4 | 176.75(17) | C18 | C19 | C20 | Fe2 | -59.68(14) | |
| Si2 | C18 | C19 | Fe2 | 118.04(18) | C18 | C19 | C20 | C21 | 0.1(2) | |
| Si2 | C18 | C19 | C20 | 177.78(16) | C18 | C19 | C28 | N2 | -107.0(2) | |
| Si2 | C18 | C19 | C28 | 0.3(3) | C19 | C18 | C22 | Fe2 | 58.73(13) | |
| Si2 | C18 | C22 | Fe2 | -119.31(15) | C19 | C18 | C22 | C21 | 0.0(2) | |
| Si2 | C18 | C22 | C21 | -177.99(15) | C19 | C20 | C21 | Fe2 | -58.54(14) | |
| O1 | Si1 | C1 | Fe1 | -174.52(12) | C19 | C20 | C21 | C22 | 0.0(2) | |
| O1 | Si1 | C1 | C2 | -84.3(2) | C20 | C19 | C28 | N2 | 75.9(3) | |
| O1 | Si1 | C1 | C5 | 99.97(19) | C20 | C21 | C22 | Fe2 | -58.23(14) | |
| O1 | Si2 | C18 | Fe2 | 167.14(11) | C20 | C21 | C22 | C18 | 0.0(2) | |
| O1 | Si2 | C18 | C19 | 77.1(2) | C22 | C18 | C19 | Fe2 | -59.81(14) | |
| O1 | Si2 | C18 | C22 | -105.42(18) | C22 | C18 | C19 | C20 | -0.1(2) | |
| C1 | Si1 | O1 | Si2 | -67.6(2) | C22 | C18 | C19 | C28 | -177.50(19) | |
| C1 | C2 | C3 | Fe1 | 59.10(15) | C23 | C24 | C25 | Fe2 | 59.98(18) | |
| C1 | C2 | C3 | C4 | -0.3(3) | C23 | C24 | C25 | C26 | 0.0(3) | |
| C1 | C2 | C11 | N1 | 97.4(3) | C24 | C23 | C27 | Fe2 | -59.32(18) | |
| C2 | C1 | C5 | Fe1 | -58.89(15) | C24 | C23 | C27 | C26 | -0.1(3) | |
| C2 | C1 | C5 | C4 | 0.1(3) | C24 | C25 | C26 | Fe2 | 60.03(18) | |
| C2 | C3 | C4 | Fe1 | 58.99(16) | C24 | C25 | C26 | C27 | -0.1(3) | |
| C2 | C3 | C4 | C5 | 0.4(3) | C25 | C26 | C27 | Fe2 | 59.96(19) | |
| C3 | C2 | C11 | N1 | -82.4(3) | C25 | C26 | C27 | C23 | 0.1(3) | |
| C3 | C4 | C5 | Fe1 | 58.58(16) | C27 | C23 | C24 | Fe2 | 59.63(18) | |
| C3 | C4 | C5 | C1 | -0.3(3) | C27 | C23 | C24 | C25 | 0.1(3) | |
| C5 | C1 | C2 | Fe1 | 58.96(15) | C28 | C19 | C20 | Fe2 | 117.90(19) | |
| C5 | C1 | C2 | C3 | 0.1(2) | C28 | C19 | C20 | C21 | 177.63(19) | |
| C5 | C1 | C2 | C11 | -179.7(2) | C29 | N2 | C28 | C19 | 62.3(2) | |
| C6 | C7 | C8 | Fe1 | -59.66(19) | C30 | N2 | C28 | C19 | -172.17(19) | |
| C6 | C7 | C8 | C9 | -0.1(3) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H2 | 7710(20) | 4750(20) | 2547(6) | 30(7) |
| H3 | 4918 | 9577 | 4624 | 32 |
| H4 | 3920 | 7925 | 4954 | 35 |
| H5 | 4635 | 5919 | 4734 | 31 |
| H6 | 8132 | 6269 | 5034 | 50 |
| H7 | 8400 | 8487 | 4901 | 53 |
| H8 | 7108 | 9670 | 5292 | 53 |
| H9 | 6032 | 8186 | 5667 | 47 |
| H10 | 6651 | 6082 | 5505 | 49 |
| H11A | 6832 | 9595 | 4245 | 28 |
| H11B | 7166 | 8360 | 4050 | 28 |
| H12A | 5323 | 10840 | 3928 | 43 |
| H12B | 4386 | 9781 | 3890 | 43 |
| H12C | 4658 | 10488 | 3509 | 43 |
| H13A | 5042 | 8550 | 3222 | 40 |
| H13B | 4803 | 7878 | 3613 | 40 |
| H13C | 5997 | 7673 | 3446 | 40 |
| H14A | 5628 | 4086 | 4497 | 56 |
| H14B | 6859 | 4422 | 4730 | 56 |
| H14C | 6779 | 3604 | 4346 | 56 |
| H15A | 8422 | 5314 | 4066 | 55 |
| H15B | 8367 | 6416 | 4362 | 55 |
| H15C | 8017 | 6618 | 3903 | 55 |
| H16A | 3327 | 5335 | 3881 | 52 |
| H16B | 2690 | 5192 | 3444 | 52 |
| H16C | 3380 | 6404 | 3573 | 52 |
| H17A | 5445 | 2861 | 3499 | 60 |
| H17B | 4117 | 2836 | 3315 | 60 |
| H17C | 4461 | 2998 | 3776 | 60 |
| H20 | 5636 | 5443 | 2085 | 24 |
| H21 | 4119 | 7007 | 2184 | 26 |
| H22 | 3622 | 6789 | 2867 | 24 |
| H23 | 2540 | 3359 | 2878 | 53 |
| H24 | 3992 | 2297 | 2525 | 54 |
| H25 | 3897 | 3203 | 1853 | 60 |
| H26 | 2388 | 4821 | 1792 | 62 |
| H27 | 1538 | 4917 | 2427 | 60 |
| H28A | 6215 | 3327 | 2487 | 25 |
| H28B | 6226 | 3384 | 2949 | 25 |
| H29A | 7379 | 5697 | 3114 | 54 |
| H29B | 8699 | 5307 | 3127 | 54 |
| H29C | 7850 | 4520 | 3351 | 54 |
| H30A | 8300 | 2672 | 2974 | 49 |
| H30B | 9190 | 3498 | 2780 | 49 |
| H30C | 8203 | 2778 | 2510 | 49 |
| Number | X | Y | Z | Volume | Electron count | Content |
|---|---|---|---|---|---|---|
| 1 | 0.000 | -0.326 | 0.500 | 692.3 | 143.4 | ? |
| 2 | 0.500 | -0.119 | 0.000 | 692.3 | 143.4 | ? |
Experimental
Single crystals of C30H45Cl3Fe2N2OSi2Zn [cu_B0226_0m] were []. A suitable crystal was selected and [] on a Bruker D8 Venture diffractometer. The crystal was kept at 122.99 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 [cu_B0226_0m]
Crystal Data for C30H45Cl3Fe2N2OSi2Zn (M =789.28 g/mol): monoclinic, space group P21/n (no. 14), a = 11.7094(4) Å, b = 11.0885(7) Å, c = 34.587(2) Å, β = 97.640(3)°, V = 4450.9(4) Å3, Z = 4, T = 122.99 K, μ(CuKα) = 8.118 mm-1, Dcalc = 1.178 g/cm3, 35325 reflections measured (7.71° ≤ 2Θ ≤ 144.97°), 8747 unique (Rint = 0.0530, Rsigma = 0.0394) which were used in all calculations. The final R1 was 0.0344 (I > 2σ(I)) and wR2 was 0.0870 (all data).
Refinement model description
Number of restraints - 1, 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. Restrained distances
N2-H2
1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C20(H20),
C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,
H30B,H30C)
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.