| Identification code | mo_B0662_0m |
| Empirical formula | C26H34Br2Fe2N2O2SiZn |
| Formula weight | 771.53 |
| Temperature/K | 99.99 |
| Crystal system | monoclinic |
| Space group | P21 |
| a/Å | 9.8916(13) |
| b/Å | 14.438(2) |
| c/Å | 20.415(3) |
| α/° | 90 |
| β/° | 102.936(5) |
| γ/° | 90 |
| Volume/Å3 | 2841.6(7) |
| Z | 4 |
| ρcalcg/cm3 | 1.803 |
| μ/mm‑1 | 4.726 |
| F(000) | 1544.0 |
| Crystal size/mm3 | 0.218 × 0.175 × 0.109 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.224 to 59.342 |
| Index ranges | -13 ≤ h ≤ 13, -20 ≤ k ≤ 20, -28 ≤ l ≤ 28 |
| Reflections collected | 59808 |
| Independent reflections | 16000 [Rint = 0.0281, Rsigma = 0.0248] |
| Data/restraints/parameters | 16000/1/667 |
| Goodness-of-fit on F2 | 1.045 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0294, wR2 = 0.0722 |
| Final R indexes [all data] | R1 = 0.0328, wR2 = 0.0741 |
| Largest diff. peak/hole / e Å-3 | 0.94/-0.30 |
| Flack parameter | -0.004(2) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Br1 | -870.9(4) | 20063.4(4) | 8276.4(3) | 43.12(11) |
| Br2 | -896.2(4) | 18133.7(3) | 9782.2(2) | 34.70(9) |
| Zn1 | 203.0(4) | 18792.6(3) | 8970.5(2) | 27.91(10) |
| Fe1 | 4176.3(5) | 18220.2(4) | 7567.6(2) | 27.44(11) |
| Fe2 | 5751.6(5) | 21122.6(4) | 9589.9(3) | 25.65(10) |
| Si1 | 3231(1) | 19412.1(7) | 8923.3(5) | 24.81(18) |
| O1 | 2099(2) | 19130.0(19) | 9353.4(13) | 27.3(5) |
| O2 | 2578(3) | 20211(2) | 8361.4(13) | 31.3(5) |
| N1 | 320(3) | 17709(2) | 8306.0(16) | 31.1(7) |
| N2 | 2557(3) | 19927(2) | 10530.8(16) | 29.1(6) |
| C1 | 3670(4) | 18356(3) | 8488.8(17) | 26.1(7) |
| C2 | 2668(4) | 17796(3) | 8030.2(18) | 28.0(7) |
| C3 | 3378(4) | 17009(3) | 7829.6(19) | 29.6(7) |
| C4 | 4791(4) | 17078(3) | 8142.5(18) | 30.1(7) |
| C5 | 4987(4) | 17891(3) | 8550.1(18) | 28.5(7) |
| C6 | 4163(6) | 19496(4) | 7155(3) | 54.4(13) |
| C7 | 3227(5) | 18906(4) | 6713(2) | 51.9(13) |
| C8 | 3986(4) | 18158(4) | 6545(2) | 45.4(10) |
| C9 | 5390(4) | 18275(3) | 6881(2) | 39.7(9) |
| C10 | 5525(5) | 19095(4) | 7259(2) | 45.0(11) |
| C11 | 1138(4) | 17957(3) | 7792.5(18) | 31.5(8) |
| C12 | 884(4) | 16884(3) | 8700(2) | 36.2(9) |
| C13 | -1127(4) | 17516(4) | 7946(2) | 44.6(11) |
| C14 | 4752(3) | 19871(3) | 9546.6(18) | 25.6(7) |
| C15 | 4635(4) | 20408(3) | 10133.0(17) | 26.5(7) |
| C16 | 5995(4) | 20578(3) | 10533.0(18) | 27.9(7) |
| C17 | 6973(4) | 20174(3) | 10205.1(18) | 29.4(7) |
| C18 | 6223(4) | 19742(3) | 9605.7(19) | 28.1(7) |
| C19 | 5243(7) | 21681(4) | 8655(3) | 61.2(16) |
| C20 | 4577(6) | 22144(4) | 9073(4) | 69(2) |
| C21 | 5572(10) | 22517(4) | 9596(3) | 80(3) |
| C22 | 6882(6) | 22271(4) | 9492(3) | 69(2) |
| C23 | 6643(7) | 21755(4) | 8905(3) | 63.0(17) |
| C24 | 3318(4) | 20730(3) | 10296.8(19) | 28.8(7) |
| C25 | 1190(4) | 20235(3) | 10637(2) | 39.1(9) |
| C26 | 3378(4) | 19465(3) | 11141(2) | 33.8(8) |
| Br3 | 5942.7(4) | 15298.2(3) | 6567.8(2) | 39.12(10) |
| Br4 | 6067.6(4) | 13082.0(3) | 5291.7(2) | 35.16(9) |
| Zn2 | 4927.2(4) | 13885.9(3) | 6023.3(2) | 26.79(9) |
| Fe3 | 893.1(5) | 13500.7(4) | 7403.7(3) | 27.66(11) |
| Fe4 | -700.1(5) | 16155.2(4) | 5304.4(3) | 25.2(1) |
| Si2 | 1897.1(9) | 14516.9(7) | 6029.2(5) | 23.70(18) |
| O3 | 2556(3) | 15338(2) | 6573.5(13) | 29.3(5) |
| O4 | 3045(3) | 14213.2(18) | 5615.3(13) | 26.4(5) |
| N3 | 4889(3) | 12950(2) | 6809.3(16) | 31.5(7) |
| N4 | 2484(3) | 14869(2) | 4393.9(15) | 27.5(6) |
| C27 | 1471(4) | 13496(3) | 6502.5(17) | 25.1(6) |
| C28 | 2486(3) | 13031(3) | 7024.3(18) | 27.8(7) |
| C29 | 1813(4) | 12265(3) | 7276.7(19) | 32.3(8) |
| C30 | 415(4) | 12255(3) | 6926.3(19) | 31.1(7) |
| C31 | 189(4) | 12996(3) | 6451.3(18) | 28.1(7) |
| C32 | 611(4) | 14862(3) | 7601(2) | 40.4(9) |
| C33 | 1709(5) | 14482(4) | 8095(2) | 46.9(11) |
| C34 | 1172(5) | 13740(4) | 8415(2) | 50.1(13) |
| C35 | -270(5) | 13658(4) | 8107(2) | 41.7(10) |
| C36 | -610(4) | 14354(3) | 7614(2) | 37.4(9) |
| C37 | 3992(4) | 13269(3) | 7272.6(18) | 29.8(7) |
| C38 | 4477(5) | 12017(3) | 6536(2) | 42(1) |
| C39 | 6342(4) | 12920(4) | 7207(2) | 43.8(11) |
| C40 | 353(4) | 14920(3) | 5392.7(17) | 25.2(6) |
| C41 | 410(4) | 15400(3) | 4777.2(17) | 26.2(7) |
| C42 | -969(4) | 15525(3) | 4388.7(18) | 29.0(7) |
| C43 | -1903(4) | 15142(3) | 4755.2(19) | 30.6(7) |
| C44 | -1100(4) | 14773(3) | 5365.7(19) | 28.8(7) |
| C45 | 276(4) | 16992(3) | 6073(2) | 34.1(8) |
| C46 | 132(5) | 17460(3) | 5450(2) | 37.6(9) |
| C47 | -1298(5) | 17504(3) | 5144(2) | 39.6(9) |
| C48 | -2055(4) | 17067(3) | 5570(2) | 38.4(9) |
| C49 | -1072(4) | 16752(3) | 6151(2) | 35.6(8) |
| C50 | 1701(4) | 15701(3) | 4572.2(19) | 29.2(7) |
| C51 | 3843(4) | 15148(3) | 4262(2) | 36.2(9) |
| C52 | 1658(4) | 14335(3) | 3821(2) | 32.7(8) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Br1 | 32.13(18) | 42.8(3) | 51.3(3) | 8.4(2) | 2.65(17) | 5.49(17) |
| Br2 | 32.68(17) | 38.8(2) | 35.65(19) | -0.37(17) | 14.17(14) | 2.01(17) |
| Zn1 | 24.89(18) | 30.0(2) | 28.8(2) | -3.11(17) | 5.92(15) | -0.52(16) |
| Fe1 | 27.1(2) | 32.1(3) | 23.5(2) | 2.5(2) | 6.54(18) | -1.2(2) |
| Fe2 | 26.8(2) | 24.2(2) | 25.4(2) | 0.9(2) | 4.64(18) | -1.21(19) |
| Si1 | 25.0(4) | 25.0(5) | 23.8(4) | -0.5(4) | 4.1(3) | -0.2(4) |
| O1 | 25.6(11) | 29.8(13) | 27.1(12) | -2.3(10) | 7.1(9) | -2.9(10) |
| O2 | 31.2(12) | 30.8(14) | 29.9(13) | 4.2(11) | 2.7(10) | 1.7(11) |
| N1 | 25.2(13) | 36.7(18) | 32.1(16) | -6.0(14) | 7.8(12) | -4.9(12) |
| N2 | 28.4(14) | 30.9(16) | 29.4(15) | -5.1(13) | 9.1(12) | -1.0(12) |
| C1 | 28.6(15) | 27.2(18) | 22.5(15) | 2.0(13) | 5.7(12) | -1.3(13) |
| C2 | 31.7(16) | 29.7(18) | 23.9(16) | -3.8(13) | 8.9(13) | -4.9(14) |
| C3 | 34.8(18) | 28.9(18) | 26.8(17) | -2.1(14) | 10.6(14) | -3.5(15) |
| C4 | 35.3(18) | 31.3(19) | 25.5(17) | 0.3(14) | 10.3(14) | 0.4(15) |
| C5 | 28.8(16) | 29.5(18) | 26.6(16) | 2.6(14) | 4.9(13) | -0.5(13) |
| C6 | 87(4) | 38(2) | 50(3) | 17(2) | 39(3) | 9(3) |
| C7 | 45(2) | 70(4) | 40(2) | 27(2) | 8.6(19) | 5(2) |
| C8 | 46(2) | 64(3) | 27.6(18) | 5(2) | 9.5(16) | -10(2) |
| C9 | 37.8(19) | 52(3) | 33(2) | 5.9(19) | 14.7(16) | -2.2(19) |
| C10 | 48(2) | 52(3) | 37(2) | 8(2) | 13.4(18) | -16(2) |
| C11 | 27.1(15) | 41(2) | 26.3(17) | -7.0(15) | 6.4(13) | -5.5(15) |
| C12 | 41(2) | 29.8(19) | 44(2) | -7.4(17) | 20.8(17) | -6.6(16) |
| C13 | 29.7(18) | 63(3) | 41(2) | -18(2) | 7.8(16) | -13.7(19) |
| C14 | 24.6(14) | 25.2(17) | 26.5(16) | 1.1(13) | 4.3(12) | -0.3(13) |
| C15 | 29.8(15) | 23.5(16) | 26.0(16) | 1.5(14) | 5.7(13) | -2.1(13) |
| C16 | 29.8(16) | 26.6(17) | 25.6(16) | -0.2(13) | 2.4(13) | -0.8(13) |
| C17 | 26.6(15) | 30.0(19) | 29.4(17) | 1.0(14) | 1.8(13) | 0.1(14) |
| C18 | 27.8(16) | 26.5(17) | 30.0(17) | 0.2(14) | 6.3(13) | 0.6(13) |
| C19 | 92(4) | 42(3) | 37(3) | 13(2) | -11(3) | -17(3) |
| C20 | 45(3) | 53(3) | 112(5) | 51(4) | 24(3) | 14(2) |
| C21 | 180(8) | 23(2) | 57(3) | 5(2) | 67(5) | 0(3) |
| C22 | 67(3) | 65(4) | 57(3) | 35(3) | -22(3) | -39(3) |
| C23 | 84(4) | 49(3) | 73(4) | 30(3) | 52(3) | 24(3) |
| C24 | 29.5(16) | 25.9(17) | 31.0(18) | -1.8(14) | 7.1(13) | 0.7(14) |
| C25 | 31.2(17) | 47(2) | 43(2) | -4.5(19) | 16.0(16) | 3.7(17) |
| C26 | 41(2) | 32.3(19) | 29.2(18) | 0.8(15) | 10.0(15) | 0.5(16) |
| Br3 | 30.11(17) | 35.2(2) | 49.6(2) | -4.38(18) | 3.78(15) | -4.54(15) |
| Br4 | 33.58(17) | 39.1(2) | 36.03(19) | -1.70(17) | 14.73(14) | 0.52(17) |
| Zn2 | 24.89(17) | 28.5(2) | 27.3(2) | 2.06(17) | 6.45(15) | 0.77(16) |
| Fe3 | 25.6(2) | 34.7(3) | 23.1(2) | -1.5(2) | 6.21(18) | 1.4(2) |
| Fe4 | 26.6(2) | 24.0(2) | 24.3(2) | 0.0(2) | 4.27(18) | 1.83(19) |
| Si2 | 24.5(4) | 22.8(4) | 23.4(4) | -0.4(4) | 4.4(3) | 0.1(3) |
| O3 | 29.6(12) | 27.2(13) | 29.9(12) | -4.8(11) | 4.2(10) | -1.6(10) |
| O4 | 26.1(11) | 27.3(13) | 26.0(12) | 0.6(10) | 6.0(9) | 0.6(10) |
| N3 | 26.3(13) | 35.2(18) | 34.1(16) | 7.5(13) | 8.8(12) | 5.9(13) |
| N4 | 29.3(14) | 29.5(16) | 24.8(14) | 1.5(12) | 8.0(12) | -1.0(12) |
| C27 | 28.5(15) | 23.9(15) | 23.3(15) | -0.7(13) | 6.8(12) | 1.8(13) |
| C28 | 28.2(15) | 29.3(18) | 27.0(16) | 2.4(14) | 8.5(13) | 4.0(14) |
| C29 | 35.9(18) | 32.4(19) | 30.4(18) | 6.1(15) | 11.4(15) | 4.5(16) |
| C30 | 34.9(18) | 30.3(19) | 29.0(18) | 2.1(15) | 9.3(14) | -1.0(15) |
| C31 | 29.2(15) | 26.6(18) | 27.8(16) | -0.8(14) | 5.2(13) | -1.9(14) |
| C32 | 41(2) | 43(2) | 39(2) | -14.2(19) | 13.0(17) | -1.0(18) |
| C33 | 36(2) | 63(3) | 42(2) | -25(2) | 8.9(18) | -1(2) |
| C34 | 48(2) | 74(4) | 26.8(19) | -5(2) | 5.3(17) | 17(2) |
| C35 | 42(2) | 54(3) | 33(2) | -1.7(19) | 16.2(17) | 7(2) |
| C36 | 31.7(17) | 44(2) | 37(2) | -9.8(18) | 10.4(15) | 4.2(17) |
| C37 | 27.3(15) | 35(2) | 27.5(17) | 4.0(15) | 6.2(13) | 4.0(14) |
| C38 | 52(2) | 29(2) | 53(3) | 7.0(18) | 29(2) | 7.0(18) |
| C39 | 28.2(17) | 60(3) | 44(2) | 19(2) | 8.9(16) | 7.0(18) |
| C40 | 26.7(15) | 23.7(16) | 24.7(16) | -0.7(13) | 4.7(12) | 0.4(13) |
| C41 | 28.2(15) | 24.7(16) | 26.0(16) | -2.2(14) | 6.4(13) | 1.0(13) |
| C42 | 31.4(16) | 29.9(19) | 23.8(16) | -1.1(14) | 2.0(13) | 2.2(14) |
| C43 | 28.1(16) | 32.3(19) | 29.5(17) | -0.8(15) | 2.2(13) | -0.3(14) |
| C44 | 28.9(16) | 26.2(17) | 31.1(18) | 0.9(14) | 5.9(14) | -0.3(13) |
| C45 | 37.5(19) | 28.7(19) | 34(2) | -7.7(16) | 2.8(15) | 0.9(15) |
| C46 | 50(2) | 24.9(18) | 43(2) | -5.7(16) | 19.4(19) | -3.9(16) |
| C47 | 56(2) | 28.2(19) | 32(2) | 0.8(16) | 3.8(18) | 10.3(18) |
| C48 | 34.7(19) | 35(2) | 44(2) | -9.1(18) | 6.4(16) | 5.9(17) |
| C49 | 45(2) | 32(2) | 31.4(19) | -4.0(16) | 13.2(16) | 2.5(17) |
| C50 | 32.3(17) | 25.4(17) | 30.0(18) | 1.5(14) | 7.1(14) | -1.1(14) |
| C51 | 34.7(18) | 38(2) | 39(2) | 0.7(17) | 15.9(16) | -3.4(16) |
| C52 | 40.5(19) | 29.0(19) | 29.5(18) | -2.9(15) | 9.8(15) | -1.1(15) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Br1 | Zn1 | 2.4143(7) | Br3 | Zn2 | 2.4295(7) | |
| Br2 | Zn1 | 2.3747(6) | Br4 | Zn2 | 2.3675(6) | |
| Zn1 | O1 | 1.926(3) | Zn2 | O4 | 1.921(3) | |
| Zn1 | N1 | 2.091(3) | Zn2 | N3 | 2.105(3) | |
| Fe1 | C1 | 2.061(3) | Fe3 | C27 | 2.045(3) | |
| Fe1 | C2 | 2.030(4) | Fe3 | C28 | 2.022(3) | |
| Fe1 | C3 | 2.039(4) | Fe3 | C29 | 2.045(4) | |
| Fe1 | C4 | 2.037(4) | Fe3 | C30 | 2.051(4) | |
| Fe1 | C5 | 2.043(4) | Fe3 | C31 | 2.047(4) | |
| Fe1 | C6 | 2.023(5) | Fe3 | C32 | 2.038(5) | |
| Fe1 | C7 | 2.043(5) | Fe3 | C33 | 2.034(5) | |
| Fe1 | C8 | 2.056(4) | Fe3 | C34 | 2.049(4) | |
| Fe1 | C9 | 2.041(4) | Fe3 | C35 | 2.044(4) | |
| Fe1 | C10 | 2.036(4) | Fe3 | C36 | 2.049(4) | |
| Fe2 | C14 | 2.053(4) | Fe4 | C40 | 2.053(4) | |
| Fe2 | C15 | 2.016(4) | Fe4 | C41 | 2.020(4) | |
| Fe2 | C16 | 2.043(4) | Fe4 | C42 | 2.042(4) | |
| Fe2 | C17 | 2.057(4) | Fe4 | C43 | 2.054(4) | |
| Fe2 | C18 | 2.045(4) | Fe4 | C44 | 2.044(4) | |
| Fe2 | C19 | 2.028(5) | Fe4 | C45 | 2.043(4) | |
| Fe2 | C20 | 2.022(5) | Fe4 | C46 | 2.050(4) | |
| Fe2 | C21 | 2.022(5) | Fe4 | C47 | 2.040(4) | |
| Fe2 | C22 | 2.034(5) | Fe4 | C48 | 2.037(4) | |
| Fe2 | C23 | 2.030(5) | Fe4 | C49 | 2.036(4) | |
| Si1 | O1 | 1.622(3) | Si2 | O3 | 1.655(3) | |
| Si1 | O2 | 1.652(3) | Si2 | O4 | 1.620(3) | |
| Si1 | C1 | 1.864(4) | Si2 | C27 | 1.862(4) | |
| Si1 | C14 | 1.861(4) | Si2 | C40 | 1.863(4) | |
| N1 | C11 | 1.504(5) | N3 | C37 | 1.506(5) | |
| N1 | C12 | 1.475(6) | N3 | C38 | 1.479(6) | |
| N1 | C13 | 1.481(5) | N3 | C39 | 1.485(5) | |
| N2 | C24 | 1.517(5) | N4 | C50 | 1.517(5) | |
| N2 | C25 | 1.484(5) | N4 | C51 | 1.485(5) | |
| N2 | C26 | 1.484(5) | N4 | C52 | 1.484(5) | |
| C1 | C2 | 1.448(5) | C27 | C28 | 1.455(5) | |
| C1 | C5 | 1.446(5) | C27 | C31 | 1.442(5) | |
| C2 | C3 | 1.442(5) | C28 | C29 | 1.444(5) | |
| C2 | C11 | 1.501(5) | C28 | C37 | 1.502(5) | |
| C3 | C4 | 1.404(5) | C29 | C30 | 1.408(5) | |
| C4 | C5 | 1.426(5) | C30 | C31 | 1.428(5) | |
| C6 | C7 | 1.422(8) | C32 | C33 | 1.416(7) | |
| C6 | C10 | 1.438(7) | C32 | C36 | 1.418(6) | |
| C7 | C8 | 1.401(8) | C33 | C34 | 1.419(8) | |
| C8 | C9 | 1.415(6) | C34 | C35 | 1.429(6) | |
| C9 | C10 | 1.404(7) | C35 | C36 | 1.409(7) | |
| C14 | C15 | 1.453(5) | C40 | C41 | 1.448(5) | |
| C14 | C18 | 1.445(5) | C40 | C44 | 1.442(5) | |
| C15 | C16 | 1.430(5) | C41 | C42 | 1.428(5) | |
| C15 | C24 | 1.490(5) | C41 | C50 | 1.495(5) | |
| C16 | C17 | 1.419(5) | C42 | C43 | 1.425(5) | |
| C17 | C18 | 1.424(5) | C43 | C44 | 1.423(5) | |
| C19 | C20 | 1.364(9) | C45 | C46 | 1.418(6) | |
| C19 | C23 | 1.369(9) | C45 | C49 | 1.421(6) | |
| C20 | C21 | 1.389(10) | C46 | C47 | 1.414(6) | |
| C21 | C22 | 1.405(10) | C47 | C48 | 1.417(7) | |
| C22 | C23 | 1.385(9) | C48 | C49 | 1.429(6) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Br2 | Zn1 | Br1 | 120.26(2) | Br4 | Zn2 | Br3 | 119.57(2) | |
| O1 | Zn1 | Br1 | 107.85(8) | O4 | Zn2 | Br3 | 104.67(8) | |
| O1 | Zn1 | Br2 | 112.00(8) | O4 | Zn2 | Br4 | 113.55(8) | |
| O1 | Zn1 | N1 | 105.21(12) | O4 | Zn2 | N3 | 107.92(11) | |
| N1 | Zn1 | Br1 | 105.60(10) | N3 | Zn2 | Br3 | 105.45(10) | |
| N1 | Zn1 | Br2 | 104.66(10) | N3 | Zn2 | Br4 | 104.97(9) | |
| C2 | Fe1 | C1 | 41.43(14) | C27 | Fe3 | C29 | 70.20(15) | |
| C2 | Fe1 | C3 | 41.52(15) | C27 | Fe3 | C30 | 69.56(15) | |
| C2 | Fe1 | C4 | 69.10(15) | C27 | Fe3 | C31 | 41.28(14) | |
| C2 | Fe1 | C5 | 68.95(15) | C27 | Fe3 | C34 | 154.81(18) | |
| C2 | Fe1 | C7 | 107.36(17) | C27 | Fe3 | C36 | 123.52(16) | |
| C2 | Fe1 | C8 | 123.33(16) | C28 | Fe3 | C27 | 41.91(14) | |
| C2 | Fe1 | C9 | 159.62(17) | C28 | Fe3 | C29 | 41.57(15) | |
| C2 | Fe1 | C10 | 158.61(19) | C28 | Fe3 | C30 | 68.91(15) | |
| C3 | Fe1 | C1 | 69.79(15) | C28 | Fe3 | C31 | 69.23(14) | |
| C3 | Fe1 | C5 | 68.44(15) | C28 | Fe3 | C32 | 123.51(17) | |
| C3 | Fe1 | C7 | 120.6(2) | C28 | Fe3 | C33 | 106.08(17) | |
| C3 | Fe1 | C8 | 106.03(19) | C28 | Fe3 | C34 | 120.11(17) | |
| C3 | Fe1 | C9 | 122.36(18) | C28 | Fe3 | C35 | 156.34(17) | |
| C4 | Fe1 | C1 | 69.70(15) | C28 | Fe3 | C36 | 161.09(17) | |
| C4 | Fe1 | C3 | 40.30(15) | C29 | Fe3 | C30 | 40.21(15) | |
| C4 | Fe1 | C5 | 40.93(15) | C29 | Fe3 | C31 | 68.63(15) | |
| C4 | Fe1 | C7 | 154.9(2) | C29 | Fe3 | C34 | 108.13(19) | |
| C4 | Fe1 | C8 | 119.8(2) | C29 | Fe3 | C36 | 156.26(17) | |
| C4 | Fe1 | C9 | 106.36(17) | C31 | Fe3 | C30 | 40.80(15) | |
| C4 | Fe1 | C10 | 123.28(19) | C31 | Fe3 | C34 | 163.1(2) | |
| C5 | Fe1 | C1 | 41.26(14) | C31 | Fe3 | C36 | 107.72(16) | |
| C5 | Fe1 | C7 | 162.9(2) | C32 | Fe3 | C27 | 105.01(17) | |
| C5 | Fe1 | C8 | 156.00(18) | C32 | Fe3 | C29 | 161.93(17) | |
| C6 | Fe1 | C1 | 108.23(18) | C32 | Fe3 | C30 | 155.92(17) | |
| C6 | Fe1 | C2 | 122.05(19) | C32 | Fe3 | C31 | 119.90(17) | |
| C6 | Fe1 | C3 | 157.3(2) | C32 | Fe3 | C34 | 68.4(2) | |
| C6 | Fe1 | C4 | 161.8(2) | C32 | Fe3 | C35 | 68.31(19) | |
| C6 | Fe1 | C5 | 125.8(2) | C32 | Fe3 | C36 | 40.61(17) | |
| C6 | Fe1 | C7 | 40.9(2) | C33 | Fe3 | C27 | 118.58(18) | |
| C6 | Fe1 | C8 | 68.1(2) | C33 | Fe3 | C29 | 125.21(18) | |
| C6 | Fe1 | C9 | 68.2(2) | C33 | Fe3 | C30 | 162.59(19) | |
| C6 | Fe1 | C10 | 41.5(2) | C33 | Fe3 | C31 | 154.7(2) | |
| C7 | Fe1 | C1 | 125.05(19) | C33 | Fe3 | C32 | 40.70(19) | |
| C7 | Fe1 | C8 | 40.0(2) | C33 | Fe3 | C34 | 40.7(2) | |
| C8 | Fe1 | C1 | 160.93(16) | C33 | Fe3 | C35 | 68.54(19) | |
| C9 | Fe1 | C1 | 157.44(16) | C33 | Fe3 | C36 | 68.28(18) | |
| C9 | Fe1 | C5 | 121.43(16) | C34 | Fe3 | C30 | 126.2(2) | |
| C9 | Fe1 | C7 | 67.86(19) | C34 | Fe3 | C36 | 68.17(18) | |
| C9 | Fe1 | C8 | 40.39(16) | C35 | Fe3 | C27 | 161.26(16) | |
| C10 | Fe1 | C1 | 122.21(17) | C35 | Fe3 | C29 | 121.50(18) | |
| C10 | Fe1 | C3 | 158.76(19) | C35 | Fe3 | C30 | 108.97(18) | |
| C10 | Fe1 | C5 | 107.92(17) | C35 | Fe3 | C31 | 125.54(17) | |
| C10 | Fe1 | C7 | 69.1(2) | C35 | Fe3 | C34 | 40.87(18) | |
| C10 | Fe1 | C8 | 68.32(19) | C35 | Fe3 | C36 | 40.27(18) | |
| C10 | Fe1 | C9 | 40.3(2) | C36 | Fe3 | C30 | 121.75(17) | |
| C14 | Fe2 | C17 | 69.59(14) | C40 | Fe4 | C43 | 69.49(15) | |
| C15 | Fe2 | C14 | 41.83(14) | C41 | Fe4 | C40 | 41.62(14) | |
| C15 | Fe2 | C16 | 41.25(14) | C41 | Fe4 | C42 | 41.14(14) | |
| C15 | Fe2 | C17 | 69.05(15) | C41 | Fe4 | C43 | 69.05(15) | |
| C15 | Fe2 | C18 | 69.12(15) | C41 | Fe4 | C44 | 69.00(15) | |
| C15 | Fe2 | C19 | 132.1(2) | C41 | Fe4 | C45 | 120.54(16) | |
| C15 | Fe2 | C20 | 109.82(19) | C41 | Fe4 | C46 | 108.93(16) | |
| C15 | Fe2 | C21 | 116.5(2) | C41 | Fe4 | C47 | 126.99(17) | |
| C15 | Fe2 | C22 | 148.5(2) | C41 | Fe4 | C48 | 163.52(17) | |
| C15 | Fe2 | C23 | 170.2(2) | C41 | Fe4 | C49 | 154.59(16) | |
| C16 | Fe2 | C14 | 69.86(14) | C42 | Fe4 | C40 | 69.70(14) | |
| C16 | Fe2 | C17 | 40.49(14) | C42 | Fe4 | C43 | 40.71(15) | |
| C16 | Fe2 | C18 | 68.41(15) | C42 | Fe4 | C44 | 68.51(15) | |
| C18 | Fe2 | C14 | 41.28(14) | C42 | Fe4 | C45 | 155.30(17) | |
| C18 | Fe2 | C17 | 40.63(15) | C42 | Fe4 | C46 | 120.51(17) | |
| C19 | Fe2 | C14 | 107.08(19) | C44 | Fe4 | C40 | 41.21(14) | |
| C19 | Fe2 | C16 | 172.5(2) | C44 | Fe4 | C43 | 40.64(15) | |
| C19 | Fe2 | C17 | 145.8(2) | C44 | Fe4 | C46 | 164.81(17) | |
| C19 | Fe2 | C18 | 114.2(2) | C45 | Fe4 | C40 | 107.63(16) | |
| C19 | Fe2 | C22 | 67.0(2) | C45 | Fe4 | C43 | 163.15(17) | |
| C19 | Fe2 | C23 | 39.4(2) | C45 | Fe4 | C44 | 126.52(17) | |
| C20 | Fe2 | C14 | 113.9(2) | C45 | Fe4 | C46 | 40.54(17) | |
| C20 | Fe2 | C16 | 134.8(2) | C46 | Fe4 | C40 | 127.30(16) | |
| C20 | Fe2 | C17 | 173.8(3) | C46 | Fe4 | C43 | 153.96(17) | |
| C20 | Fe2 | C18 | 145.2(3) | C47 | Fe4 | C40 | 165.11(17) | |
| C20 | Fe2 | C19 | 39.4(3) | C47 | Fe4 | C42 | 107.71(16) | |
| C20 | Fe2 | C22 | 67.6(2) | C47 | Fe4 | C43 | 118.73(17) | |
| C20 | Fe2 | C23 | 66.4(2) | C47 | Fe4 | C44 | 152.72(17) | |
| C21 | Fe2 | C14 | 146.6(3) | C47 | Fe4 | C45 | 68.24(17) | |
| C21 | Fe2 | C16 | 111.65(19) | C47 | Fe4 | C46 | 40.44(18) | |
| C21 | Fe2 | C17 | 134.4(3) | C48 | Fe4 | C40 | 152.81(17) | |
| C21 | Fe2 | C18 | 172.1(3) | C48 | Fe4 | C42 | 124.93(16) | |
| C21 | Fe2 | C19 | 66.9(2) | C48 | Fe4 | C43 | 105.68(17) | |
| C21 | Fe2 | C20 | 40.2(3) | C48 | Fe4 | C44 | 117.84(17) | |
| C21 | Fe2 | C22 | 40.5(3) | C48 | Fe4 | C45 | 68.89(17) | |
| C21 | Fe2 | C23 | 67.0(2) | C48 | Fe4 | C46 | 68.55(18) | |
| C22 | Fe2 | C14 | 169.5(3) | C48 | Fe4 | C47 | 40.66(19) | |
| C22 | Fe2 | C16 | 117.06(19) | C49 | Fe4 | C40 | 118.53(16) | |
| C22 | Fe2 | C17 | 110.0(2) | C49 | Fe4 | C42 | 162.51(17) | |
| C22 | Fe2 | C18 | 131.8(3) | C49 | Fe4 | C43 | 124.87(17) | |
| C23 | Fe2 | C14 | 130.2(2) | C49 | Fe4 | C44 | 106.67(17) | |
| C23 | Fe2 | C16 | 147.6(2) | C49 | Fe4 | C45 | 40.79(17) | |
| C23 | Fe2 | C17 | 115.7(2) | C49 | Fe4 | C46 | 68.38(17) | |
| C23 | Fe2 | C18 | 108.46(19) | C49 | Fe4 | C47 | 68.39(17) | |
| C23 | Fe2 | C22 | 39.9(3) | C49 | Fe4 | C48 | 41.09(18) | |
| O1 | Si1 | O2 | 109.95(14) | O3 | Si2 | C27 | 108.61(15) | |
| O1 | Si1 | C1 | 108.35(16) | O3 | Si2 | C40 | 112.49(16) | |
| O1 | Si1 | C14 | 105.65(15) | O4 | Si2 | O3 | 109.12(14) | |
| O2 | Si1 | C1 | 109.70(16) | O4 | Si2 | C27 | 108.86(15) | |
| O2 | Si1 | C14 | 110.91(16) | O4 | Si2 | C40 | 106.35(15) | |
| C14 | Si1 | C1 | 112.17(16) | C27 | Si2 | C40 | 111.32(16) | |
| Si1 | O1 | Zn1 | 124.85(15) | Si2 | O4 | Zn2 | 124.39(15) | |
| C11 | N1 | Zn1 | 113.0(2) | C37 | N3 | Zn2 | 113.3(2) | |
| C12 | N1 | Zn1 | 108.6(2) | C38 | N3 | Zn2 | 110.3(3) | |
| C12 | N1 | C11 | 112.1(3) | C38 | N3 | C37 | 111.4(3) | |
| C12 | N1 | C13 | 109.0(3) | C38 | N3 | C39 | 109.3(4) | |
| C13 | N1 | Zn1 | 106.0(2) | C39 | N3 | Zn2 | 104.8(2) | |
| C13 | N1 | C11 | 108.0(3) | C39 | N3 | C37 | 107.4(3) | |
| C25 | N2 | C24 | 110.4(3) | C51 | N4 | C50 | 111.1(3) | |
| C25 | N2 | C26 | 111.0(3) | C52 | N4 | C50 | 112.3(3) | |
| C26 | N2 | C24 | 113.0(3) | C52 | N4 | C51 | 111.0(3) | |
| Si1 | C1 | Fe1 | 129.95(19) | Si2 | C27 | Fe3 | 127.29(19) | |
| C2 | C1 | Fe1 | 68.2(2) | C28 | C27 | Fe3 | 68.21(19) | |
| C2 | C1 | Si1 | 124.4(3) | C28 | C27 | Si2 | 123.1(3) | |
| C5 | C1 | Fe1 | 68.7(2) | C31 | C27 | Fe3 | 69.44(19) | |
| C5 | C1 | Si1 | 129.8(3) | C31 | C27 | Si2 | 131.0(3) | |
| C5 | C1 | C2 | 105.7(3) | C31 | C27 | C28 | 105.9(3) | |
| C1 | C2 | Fe1 | 70.4(2) | C27 | C28 | Fe3 | 69.88(19) | |
| C1 | C2 | C11 | 128.2(3) | C27 | C28 | C37 | 127.7(3) | |
| C3 | C2 | Fe1 | 69.5(2) | C29 | C28 | Fe3 | 70.1(2) | |
| C3 | C2 | C1 | 108.5(3) | C29 | C28 | C27 | 108.5(3) | |
| C3 | C2 | C11 | 123.3(3) | C29 | C28 | C37 | 123.8(3) | |
| C11 | C2 | Fe1 | 126.6(3) | C37 | C28 | Fe3 | 126.4(3) | |
| C2 | C3 | Fe1 | 68.9(2) | C28 | C29 | Fe3 | 68.4(2) | |
| C4 | C3 | Fe1 | 69.8(2) | C30 | C29 | Fe3 | 70.1(2) | |
| C4 | C3 | C2 | 108.2(3) | C30 | C29 | C28 | 107.8(3) | |
| C3 | C4 | Fe1 | 69.9(2) | C29 | C30 | Fe3 | 69.7(2) | |
| C3 | C4 | C5 | 108.4(3) | C29 | C30 | C31 | 108.9(3) | |
| C5 | C4 | Fe1 | 69.8(2) | C31 | C30 | Fe3 | 69.5(2) | |
| C1 | C5 | Fe1 | 70.0(2) | C27 | C31 | Fe3 | 69.28(19) | |
| C4 | C5 | Fe1 | 69.3(2) | C30 | C31 | Fe3 | 69.7(2) | |
| C4 | C5 | C1 | 109.2(3) | C30 | C31 | C27 | 108.9(3) | |
| C7 | C6 | Fe1 | 70.3(3) | C33 | C32 | Fe3 | 69.5(3) | |
| C7 | C6 | C10 | 108.0(5) | C33 | C32 | C36 | 107.9(4) | |
| C10 | C6 | Fe1 | 69.7(3) | C36 | C32 | Fe3 | 70.1(3) | |
| C6 | C7 | Fe1 | 68.8(3) | C32 | C33 | Fe3 | 69.8(3) | |
| C8 | C7 | Fe1 | 70.5(3) | C32 | C33 | C34 | 108.3(4) | |
| C8 | C7 | C6 | 108.0(4) | C34 | C33 | Fe3 | 70.2(3) | |
| C7 | C8 | Fe1 | 69.5(3) | C33 | C34 | Fe3 | 69.1(3) | |
| C7 | C8 | C9 | 108.1(5) | C33 | C34 | C35 | 107.5(4) | |
| C9 | C8 | Fe1 | 69.2(2) | C35 | C34 | Fe3 | 69.4(2) | |
| C8 | C9 | Fe1 | 70.4(2) | C34 | C35 | Fe3 | 69.8(2) | |
| C10 | C9 | Fe1 | 69.7(2) | C36 | C35 | Fe3 | 70.1(2) | |
| C10 | C9 | C8 | 109.2(4) | C36 | C35 | C34 | 108.1(4) | |
| C6 | C10 | Fe1 | 68.8(3) | C32 | C36 | Fe3 | 69.3(2) | |
| C9 | C10 | Fe1 | 70.1(2) | C35 | C36 | Fe3 | 69.6(2) | |
| C9 | C10 | C6 | 106.7(4) | C35 | C36 | C32 | 108.3(4) | |
| C2 | C11 | N1 | 113.5(3) | C28 | C37 | N3 | 113.4(3) | |
| Si1 | C14 | Fe2 | 130.57(19) | Si2 | C40 | Fe4 | 130.78(19) | |
| C15 | C14 | Fe2 | 67.7(2) | C41 | C40 | Fe4 | 68.0(2) | |
| C15 | C14 | Si1 | 123.5(3) | C41 | C40 | Si2 | 124.8(3) | |
| C18 | C14 | Fe2 | 69.1(2) | C44 | C40 | Fe4 | 69.0(2) | |
| C18 | C14 | Si1 | 131.0(3) | C44 | C40 | Si2 | 129.5(3) | |
| C18 | C14 | C15 | 105.3(3) | C44 | C40 | C41 | 105.6(3) | |
| C14 | C15 | Fe2 | 70.4(2) | C40 | C41 | Fe4 | 70.4(2) | |
| C14 | C15 | C24 | 126.0(3) | C40 | C41 | C50 | 125.7(3) | |
| C16 | C15 | Fe2 | 70.4(2) | C42 | C41 | Fe4 | 70.2(2) | |
| C16 | C15 | C14 | 108.9(3) | C42 | C41 | C40 | 108.9(3) | |
| C16 | C15 | C24 | 125.1(3) | C42 | C41 | C50 | 125.3(3) | |
| C24 | C15 | Fe2 | 125.3(3) | C50 | C41 | Fe4 | 126.4(3) | |
| C15 | C16 | Fe2 | 68.4(2) | C41 | C42 | Fe4 | 68.6(2) | |
| C17 | C16 | Fe2 | 70.3(2) | C43 | C42 | Fe4 | 70.1(2) | |
| C17 | C16 | C15 | 108.3(3) | C43 | C42 | C41 | 108.1(3) | |
| C16 | C17 | Fe2 | 69.2(2) | C42 | C43 | Fe4 | 69.2(2) | |
| C16 | C17 | C18 | 107.9(3) | C44 | C43 | Fe4 | 69.3(2) | |
| C18 | C17 | Fe2 | 69.2(2) | C44 | C43 | C42 | 107.7(3) | |
| C14 | C18 | Fe2 | 69.6(2) | C40 | C44 | Fe4 | 69.7(2) | |
| C17 | C18 | Fe2 | 70.1(2) | C43 | C44 | Fe4 | 70.1(2) | |
| C17 | C18 | C14 | 109.6(3) | C43 | C44 | C40 | 109.6(3) | |
| C20 | C19 | Fe2 | 70.1(3) | C46 | C45 | Fe4 | 70.0(2) | |
| C20 | C19 | C23 | 108.6(5) | C46 | C45 | C49 | 107.9(4) | |
| C23 | C19 | Fe2 | 70.4(3) | C49 | C45 | Fe4 | 69.3(2) | |
| C19 | C20 | Fe2 | 70.5(3) | C45 | C46 | Fe4 | 69.5(2) | |
| C19 | C20 | C21 | 108.3(5) | C47 | C46 | Fe4 | 69.4(2) | |
| C21 | C20 | Fe2 | 69.9(3) | C47 | C46 | C45 | 107.9(4) | |
| C20 | C21 | Fe2 | 69.9(3) | C46 | C47 | Fe4 | 70.2(2) | |
| C20 | C21 | C22 | 107.7(5) | C46 | C47 | C48 | 108.8(4) | |
| C22 | C21 | Fe2 | 70.2(3) | C48 | C47 | Fe4 | 69.5(2) | |
| C21 | C22 | Fe2 | 69.2(3) | C47 | C48 | Fe4 | 69.8(2) | |
| C23 | C22 | Fe2 | 69.9(3) | C47 | C48 | C49 | 107.2(4) | |
| C23 | C22 | C21 | 106.5(5) | C49 | C48 | Fe4 | 69.4(2) | |
| C19 | C23 | Fe2 | 70.2(3) | C45 | C49 | Fe4 | 69.9(2) | |
| C19 | C23 | C22 | 109.1(5) | C45 | C49 | C48 | 108.1(4) | |
| C22 | C23 | Fe2 | 70.2(3) | C48 | C49 | Fe4 | 69.5(2) | |
| C15 | C24 | N2 | 110.6(3) | C41 | C50 | N4 | 110.6(3) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| N2 | H2A | O1 | 0.83(5) | 1.80(5) | 2.611(4) | 165(5) |
| N4 | H4A | O4 | 0.88(6) | 1.74(6) | 2.608(4) | 167(6) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H2 | 1718 | 20248 | 8327 | 47 |
| H2A | 2450(50) | 19590(40) | 10200(30) | 34(13) |
| H3 | 2961 | 16527 | 7536 | 36 |
| H4 | 5496 | 16655 | 8091 | 36 |
| H5 | 5847 | 18094 | 8819 | 34 |
| H6 | 3929 | 20055 | 7348 | 65 |
| H7 | 2258 | 19002 | 6558 | 62 |
| H8 | 3621 | 17659 | 6255 | 54 |
| H9 | 6126 | 17863 | 6854 | 48 |
| H10 | 6356 | 19338 | 7531 | 54 |
| H11A | 792 | 17585 | 7382 | 38 |
| H11B | 977 | 18618 | 7671 | 38 |
| H12A | 1831 | 17013 | 8952 | 54 |
| H12B | 895 | 16361 | 8396 | 54 |
| H12C | 301 | 16732 | 9015 | 54 |
| H13A | -1710 | 17443 | 8272 | 67 |
| H13B | -1152 | 16945 | 7683 | 67 |
| H13C | -1474 | 18033 | 7643 | 67 |
| H16 | 6207 | 20906 | 10947 | 33 |
| H17 | 7953 | 20189 | 10358 | 35 |
| H18 | 6629 | 19419 | 9293 | 34 |
| H19 | 4808 | 21360 | 8258 | 73 |
| H20 | 3601 | 22202 | 9015 | 83 |
| H21 | 5398 | 22874 | 9960 | 96 |
| H22 | 7758 | 22427 | 9769 | 82 |
| H23 | 7340 | 21496 | 8707 | 76 |
| H24A | 2720 | 21017 | 9894 | 35 |
| H24B | 3527 | 21206 | 10655 | 35 |
| H25A | 664 | 19697 | 10733 | 59 |
| H25B | 674 | 20546 | 10231 | 59 |
| H25C | 1331 | 20667 | 11017 | 59 |
| H26A | 4268 | 19260 | 11057 | 51 |
| H26B | 2864 | 18929 | 11251 | 51 |
| H26C | 3544 | 19902 | 11518 | 51 |
| H3A | 3360 | 15468 | 6533 | 44 |
| H4A | 2690(60) | 14560(40) | 4780(30) | 50(15) |
| H29 | 2238 | 11844 | 7618 | 39 |
| H30 | -267 | 11824 | 6995 | 37 |
| H31 | -667 | 13137 | 6150 | 34 |
| H32 | 680 | 15368 | 7313 | 48 |
| H33 | 2645 | 14689 | 8194 | 56 |
| H34 | 1678 | 13366 | 8769 | 60 |
| H35 | -891 | 13212 | 8216 | 50 |
| H36 | -1504 | 14465 | 7338 | 45 |
| H37A | 4334 | 12982 | 7720 | 36 |
| H37B | 4084 | 13948 | 7328 | 36 |
| H38A | 3517 | 12035 | 6274 | 63 |
| H38B | 4552 | 11576 | 6907 | 63 |
| H38C | 5091 | 11823 | 6245 | 63 |
| H39A | 6965 | 12773 | 6910 | 66 |
| H39B | 6427 | 12443 | 7556 | 66 |
| H39C | 6592 | 13524 | 7419 | 66 |
| H42 | -1220 | 15814 | 3960 | 35 |
| H43 | -2886 | 15134 | 4617 | 37 |
| H44 | -1465 | 14476 | 5704 | 35 |
| H45 | 1125 | 16862 | 6383 | 41 |
| H46 | 866 | 17701 | 5270 | 45 |
| H47 | -1687 | 17782 | 4722 | 48 |
| H48 | -3034 | 16997 | 5485 | 46 |
| H49 | -1284 | 16436 | 6524 | 43 |
| H50A | 2301 | 16047 | 4945 | 35 |
| H50B | 1456 | 16119 | 4179 | 35 |
| H51A | 4371 | 14594 | 4198 | 54 |
| H51B | 4365 | 15503 | 4645 | 54 |
| H51C | 3692 | 15531 | 3856 | 54 |
| H52A | 773 | 14151 | 3923 | 49 |
| H52B | 2174 | 13780 | 3746 | 49 |
| H52C | 1481 | 14720 | 3415 | 49 |
Experimental
Single crystals of C26H34Br2Fe2N2O2SiZn [mo_B0662_0m] were []. A suitable crystal was selected and [] on a Bruker D8 Venture diffractometer. The crystal was kept at 99.99 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 [mo_B0662_0m]
Crystal Data for C26H34Br2Fe2N2O2SiZn (M =771.53 g/mol): monoclinic, space group P21 (no. 4), a = 9.8916(13) Å, b = 14.438(2) Å, c = 20.415(3) Å, β = 102.936(5)°, V = 2841.6(7) Å3, Z = 4, T = 99.99 K, μ(MoKα) = 4.726 mm-1, Dcalc = 1.803 g/cm3, 59808 reflections measured (4.224° ≤ 2Θ ≤ 59.342°), 16000 unique (Rint = 0.0281, Rsigma = 0.0248) which were used in all calculations. The final R1 was 0.0294 (I > 2σ(I)) and wR2 was 0.0741 (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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C24(H24A,H24B), C37(H37A,H37B), C50(H50A,H50B)
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), C16(H16),
C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C29(H29),
C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,
H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C51(H51A,H51B,H51C), C52(H52A,
H52B,H52C)
2.d Idealised tetrahedral OH refined as rotating group:
O2(H2), O3(H3A)
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.