| Identification code | mo_B0429_0m |
| Empirical formula | C30H46Cl5Fe2N2O2Si2Zn1.5 |
| Formula weight | 909.87 |
| Temperature/K | 100.0 |
| Crystal system | monoclinic |
| Space group | C2 |
| a/Å | 29.03(2) |
| b/Å | 7.296(5) |
| c/Å | 22.441(15) |
| α/° | 90 |
| β/° | 126.677(13) |
| γ/° | 90 |
| Volume/Å3 | 3811(4) |
| Z | 4 |
| ρcalcg/cm3 | 1.586 |
| μ/mm‑1 | 2.126 |
| F(000) | 1864.0 |
| Crystal size/mm3 | ? × ? × ? |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 5.852 to 49.956 |
| Index ranges | -27 ≤ h ≤ 33, -8 ≤ k ≤ 8, -24 ≤ l ≤ 19 |
| Reflections collected | 4868 |
| Independent reflections | 3876 [Rint = 0.1676, Rsigma = 0.3006] |
| Data/restraints/parameters | 3876/1/234 |
| Goodness-of-fit on F2 | 1.047 |
| Final R indexes [I>=2σ (I)] | R1 = 0.1037, wR2 = 0.1571 |
| Final R indexes [all data] | R1 = 0.2225, wR2 = 0.2087 |
| Largest diff. peak/hole / e Å-3 | 0.89/-0.74 |
| Flack parameter | 0.04(4) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Zn1 | 5000 | 3366(6) | 5000 | 25.7(18) |
| Cl1 | 4580(4) | 5217(12) | 5368(6) | 37(3) |
| Cl2 | 5732(4) | 1603(12) | 5856(6) | 56(4) |
| Zn2 | 2874.4(18) | -2018(5) | 5946(2) | 31.5(12) |
| Cl3 | 3660(6) | -3102(14) | 6076(8) | 68(4) |
| Cl4 | 3014(4) | 728(12) | 6452(5) | 32(3) |
| Cl5 | 2458(4) | -4077(11) | 6207(6) | 35(3) |
| O2 | 2310(9) | -1570(30) | 4842(14) | 43(7) |
| Fe1 | 8084(2) | 4178(6) | 8553(3) | 23.7(15) |
| Fe2 | 4789(2) | 2823(7) | 8391(3) | 21.7(14) |
| Si1 | 6865(4) | 2733(14) | 8353(6) | 24(3) |
| Si2 | 5773(4) | 4371(13) | 8122(6) | 22(3) |
| O1 | 6215(9) | 3470(30) | 7975(13) | 32(7) |
| N1 | 6463(11) | 5660(30) | 6378(16) | 20(7) |
| N2 | 4382(13) | 650(40) | 6335(18) | 43(9) |
| C1 | 7289(13) | 4540(40) | 8254(18) | 12(8) |
| C2 | 7321(14) | 5190(40) | 7730(20) | 19(9) |
| C3 | 7758(12) | 6520(40) | 8008(19) | 9(8) |
| C4 | 8004(16) | 6800(40) | 8730(20) | 33(10) |
| C5 | 7716(15) | 5690(40) | 8930(20) | 34(10) |
| C6 | 8367(14) | 1580(40) | 8940(20) | 21(9) |
| C7 | 8217(15) | 1780(40) | 8250(20) | 28(10) |
| C8 | 8568(16) | 3110(50) | 8270(20) | 58(13) |
| C9 | 8930(15) | 3730(40) | 9070(20) | 25(10) |
| C10 | 8788(15) | 2880(50) | 9440(20) | 41(10) |
| C11 | 6959(11) | 4470(30) | 6897(16) | 4(7) |
| C12 | 6105(16) | 6160(40) | 6590(20) | 33(10) |
| C13 | 6652(15) | 7380(40) | 6190(20) | 31(10) |
| C14 | 6774(16) | 610(40) | 7800(20) | 42(11) |
| C15 | 7225(15) | 2230(40) | 9340(20) | 32(11) |
| C16 | 5351(14) | 6050(40) | 7430(20) | 26(9) |
| C17 | 6196(14) | 5530(40) | 9040(19) | 25(9) |
| C18 | 5369(13) | 2490(40) | 8185(19) | 12(8) |
| C19 | 4807(14) | 1690(40) | 7590(20) | 19(8) |
| C20 | 4678(18) | 390(50) | 7910(20) | 47(12) |
| C21 | 5129(15) | 250(40) | 8680(20) | 29(10) |
| C22 | 5540(16) | 1550(40) | 8790(20) | 31(10) |
| C23 | 4620(14) | 5520(40) | 8400(20) | 25(9) |
| C24 | 4123(16) | 4630(40) | 7840(20) | 37(11) |
| C25 | 4083(18) | 3430(50) | 8300(30) | 51(13) |
| C26 | 4517(15) | 3440(40) | 9040(20) | 32(10) |
| C27 | 4883(15) | 4870(40) | 9110(20) | 25(10) |
| C28 | 4392(16) | 2160(40) | 6760(20) | 32(11) |
| C29 | 3915(17) | 1120(50) | 5510(30) | 58(13) |
| C30 | 4920(20) | 490(60) | 6400(30) | 98(18) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Zn1 | 25(4) | 22(4) | 31(5) | 0 | 17(4) | 0 |
| Cl1 | 29(6) | 44(6) | 29(9) | 2(5) | 13(6) | -1(5) |
| Cl2 | 39(7) | 31(6) | 45(10) | 0(5) | -4(7) | -3(5) |
| Zn2 | 41(3) | 29(2) | 24(4) | 2(2) | 19(3) | 2(2) |
| Cl3 | 89(9) | 49(7) | 108(13) | 23(7) | 81(10) | 23(6) |
| Cl4 | 40(6) | 42(6) | 13(8) | -5(4) | 15(6) | -17(5) |
| Cl5 | 29(6) | 28(5) | 45(9) | -1(5) | 21(6) | -6(5) |
| Fe1 | 17(3) | 15(3) | 38(5) | 3(3) | 16(3) | -1(2) |
| Fe2 | 22(3) | 24(3) | 28(4) | -11(3) | 20(3) | -10(3) |
| Si1 | 14(6) | 41(6) | 16(8) | 10(5) | 8(5) | 2(6) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Zn1 | Cl11 | 2.279(10) | Si2 | O1 | 1.64(3) | |
| Zn1 | Cl1 | 2.279(10) | Si2 | C16 | 1.78(3) | |
| Zn1 | Cl2 | 2.232(10) | Si2 | C17 | 1.86(3) | |
| Zn1 | Cl21 | 2.232(10) | Si2 | C18 | 1.86(3) | |
| Zn2 | Cl3 | 2.262(13) | N1 | C11 | 1.48(3) | |
| Zn2 | Cl4 | 2.217(10) | N1 | C12 | 1.43(4) | |
| Zn2 | Cl5 | 2.216(10) | N1 | C13 | 1.52(3) | |
| Zn2 | O2 | 2.02(3) | N2 | C28 | 1.45(4) | |
| Fe1 | C1 | 2.00(3) | N2 | C29 | 1.54(5) | |
| Fe1 | C2 | 1.99(3) | N2 | C30 | 1.49(5) | |
| Fe1 | C3 | 1.98(3) | C1 | C2 | 1.32(4) | |
| Fe1 | C4 | 1.99(3) | C1 | C5 | 1.52(5) | |
| Fe1 | C5 | 2.04(4) | C2 | C3 | 1.42(4) | |
| Fe1 | C6 | 2.04(3) | C2 | C11 | 1.59(4) | |
| Fe1 | C7 | 2.00(3) | C3 | C4 | 1.34(4) | |
| Fe1 | C8 | 2.01(4) | C4 | C5 | 1.41(5) | |
| Fe1 | C9 | 2.02(3) | C6 | C7 | 1.34(5) | |
| Fe1 | C10 | 2.04(4) | C6 | C10 | 1.42(5) | |
| Fe2 | C18 | 2.01(3) | C7 | C8 | 1.38(5) | |
| Fe2 | C19 | 2.02(4) | C8 | C9 | 1.51(5) | |
| Fe2 | C20 | 2.00(4) | C9 | C10 | 1.28(5) | |
| Fe2 | C21 | 2.04(3) | C18 | C19 | 1.48(4) | |
| Fe2 | C22 | 2.02(3) | C18 | C22 | 1.32(4) | |
| Fe2 | C23 | 2.03(3) | C19 | C20 | 1.37(5) | |
| Fe2 | C24 | 2.04(4) | C19 | C28 | 1.52(5) | |
| Fe2 | C25 | 1.98(4) | C20 | C21 | 1.42(5) | |
| Fe2 | C26 | 2.07(4) | C21 | C22 | 1.43(4) | |
| Fe2 | C27 | 2.10(4) | C23 | C24 | 1.38(4) | |
| Si1 | O1 | 1.63(2) | C23 | C27 | 1.38(5) | |
| Si1 | C1 | 1.90(3) | C24 | C25 | 1.39(5) | |
| Si1 | C14 | 1.91(4) | C25 | C26 | 1.36(5) | |
| Si1 | C15 | 1.84(4) | C26 | C27 | 1.42(4) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Cl11 | Zn1 | Cl1 | 107.3(5) | C25 | Fe2 | C24 | 40.6(15) | |
| Cl21 | Zn1 | Cl11 | 118.0(4) | C25 | Fe2 | C26 | 39.2(14) | |
| Cl2 | Zn1 | Cl1 | 118.0(4) | C25 | Fe2 | C27 | 64.7(16) | |
| Cl21 | Zn1 | Cl1 | 102.3(4) | C26 | Fe2 | C27 | 39.9(12) | |
| Cl2 | Zn1 | Cl11 | 102.3(4) | O1 | Si1 | C1 | 109.8(12) | |
| Cl21 | Zn1 | Cl2 | 109.6(5) | O1 | Si1 | C14 | 105.3(15) | |
| Cl4 | Zn2 | Cl3 | 112.8(4) | O1 | Si1 | C15 | 109.9(15) | |
| Cl5 | Zn2 | Cl3 | 113.3(4) | C1 | Si1 | C14 | 109.3(17) | |
| Cl5 | Zn2 | Cl4 | 116.1(4) | C15 | Si1 | C1 | 109.7(15) | |
| O2 | Zn2 | Cl3 | 103.3(8) | C15 | Si1 | C14 | 112.8(16) | |
| O2 | Zn2 | Cl4 | 104.4(7) | O1 | Si2 | C16 | 108.1(16) | |
| O2 | Zn2 | Cl5 | 105.2(7) | O1 | Si2 | C17 | 109.1(14) | |
| C1 | Fe1 | C5 | 44.1(13) | O1 | Si2 | C18 | 108.8(13) | |
| C1 | Fe1 | C6 | 110.8(13) | C16 | Si2 | C17 | 108.3(16) | |
| C1 | Fe1 | C8 | 145.9(15) | C16 | Si2 | C18 | 116.1(15) | |
| C1 | Fe1 | C9 | 167.9(16) | C17 | Si2 | C18 | 106.3(15) | |
| C1 | Fe1 | C10 | 132.2(15) | Si1 | O1 | Si2 | 146.0(17) | |
| C2 | Fe1 | C1 | 38.7(12) | C11 | N1 | C13 | 111(2) | |
| C2 | Fe1 | C5 | 67.4(14) | C12 | N1 | C11 | 117(3) | |
| C2 | Fe1 | C6 | 132.7(13) | C12 | N1 | C13 | 109(2) | |
| C2 | Fe1 | C7 | 109.9(15) | C28 | N2 | C29 | 106(3) | |
| C2 | Fe1 | C8 | 116.7(16) | C28 | N2 | C30 | 113(3) | |
| C2 | Fe1 | C9 | 152.8(15) | C30 | N2 | C29 | 105(3) | |
| C2 | Fe1 | C10 | 170.2(15) | Si1 | C1 | Fe1 | 124.6(15) | |
| C3 | Fe1 | C1 | 69.6(12) | C2 | C1 | Fe1 | 70(2) | |
| C3 | Fe1 | C2 | 41.7(11) | C2 | C1 | Si1 | 138(3) | |
| C3 | Fe1 | C4 | 39.4(13) | C2 | C1 | C5 | 104(3) | |
| C3 | Fe1 | C5 | 67.2(14) | C5 | C1 | Fe1 | 69.2(18) | |
| C3 | Fe1 | C6 | 169.9(15) | C5 | C1 | Si1 | 118(3) | |
| C3 | Fe1 | C7 | 131.4(16) | C1 | C2 | Fe1 | 71(2) | |
| C3 | Fe1 | C8 | 107.8(16) | C1 | C2 | C3 | 112(3) | |
| C3 | Fe1 | C9 | 117.5(13) | C1 | C2 | C11 | 125(3) | |
| C3 | Fe1 | C10 | 146.3(14) | C3 | C2 | Fe1 | 68.8(18) | |
| C4 | Fe1 | C1 | 72.1(13) | C3 | C2 | C11 | 122(3) | |
| C4 | Fe1 | C2 | 68.5(14) | C11 | C2 | Fe1 | 124(2) | |
| C4 | Fe1 | C5 | 40.9(14) | C2 | C3 | Fe1 | 69.5(17) | |
| C4 | Fe1 | C6 | 150.7(16) | C4 | C3 | Fe1 | 71(2) | |
| C4 | Fe1 | C7 | 167.7(16) | C4 | C3 | C2 | 109(3) | |
| C4 | Fe1 | C8 | 128.5(17) | C3 | C4 | Fe1 | 70(2) | |
| C4 | Fe1 | C9 | 106.7(15) | C3 | C4 | C5 | 108(3) | |
| C4 | Fe1 | C10 | 114.8(17) | C5 | C4 | Fe1 | 71(2) | |
| C5 | Fe1 | C6 | 120.6(15) | C1 | C5 | Fe1 | 66.7(19) | |
| C5 | Fe1 | C10 | 108.6(16) | C4 | C5 | Fe1 | 68(2) | |
| C6 | Fe1 | C10 | 40.7(13) | C4 | C5 | C1 | 107(4) | |
| C7 | Fe1 | C1 | 114.8(13) | C7 | C6 | Fe1 | 69(2) | |
| C7 | Fe1 | C5 | 150.8(15) | C7 | C6 | C10 | 112(3) | |
| C7 | Fe1 | C6 | 38.7(14) | C10 | C6 | Fe1 | 69.8(19) | |
| C7 | Fe1 | C8 | 40.3(14) | C6 | C7 | Fe1 | 72(2) | |
| C7 | Fe1 | C9 | 68.8(14) | C6 | C7 | C8 | 108(3) | |
| C7 | Fe1 | C10 | 68.9(16) | C8 | C7 | Fe1 | 70(2) | |
| C8 | Fe1 | C5 | 168.1(16) | C7 | C8 | Fe1 | 69(2) | |
| C8 | Fe1 | C6 | 65.8(16) | C7 | C8 | C9 | 103(4) | |
| C8 | Fe1 | C9 | 44.0(14) | C9 | C8 | Fe1 | 68(2) | |
| C8 | Fe1 | C10 | 69.1(17) | C8 | C9 | Fe1 | 68(2) | |
| C9 | Fe1 | C5 | 127.5(16) | C10 | C9 | Fe1 | 73(2) | |
| C9 | Fe1 | C6 | 64.1(13) | C10 | C9 | C8 | 111(4) | |
| C9 | Fe1 | C10 | 36.8(13) | C6 | C10 | Fe1 | 70(2) | |
| C18 | Fe2 | C19 | 43.2(12) | C9 | C10 | Fe1 | 71(2) | |
| C18 | Fe2 | C21 | 69.5(13) | C9 | C10 | C6 | 106(4) | |
| C18 | Fe2 | C22 | 38.3(13) | N1 | C11 | C2 | 113(2) | |
| C18 | Fe2 | C23 | 111.3(13) | Si2 | C18 | Fe2 | 125.4(14) | |
| C18 | Fe2 | C24 | 124.4(14) | C19 | C18 | Fe2 | 68.6(18) | |
| C18 | Fe2 | C26 | 155.4(14) | C19 | C18 | Si2 | 129(3) | |
| C18 | Fe2 | C27 | 121.6(12) | C22 | C18 | Fe2 | 71(2) | |
| C19 | Fe2 | C21 | 68.9(14) | C22 | C18 | Si2 | 126(3) | |
| C19 | Fe2 | C22 | 67.0(15) | C22 | C18 | C19 | 105(3) | |
| C19 | Fe2 | C23 | 123.1(14) | C18 | C19 | Fe2 | 68.2(19) | |
| C19 | Fe2 | C24 | 104.5(16) | C18 | C19 | C28 | 131(3) | |
| C19 | Fe2 | C26 | 160.1(13) | C20 | C19 | Fe2 | 70(2) | |
| C19 | Fe2 | C27 | 157.6(13) | C20 | C19 | C18 | 107(4) | |
| C20 | Fe2 | C18 | 69.8(14) | C20 | C19 | C28 | 122(3) | |
| C20 | Fe2 | C19 | 39.9(14) | C28 | C19 | Fe2 | 125(2) | |
| C20 | Fe2 | C21 | 41.1(14) | C19 | C20 | Fe2 | 71(2) | |
| C20 | Fe2 | C22 | 67.4(15) | C19 | C20 | C21 | 111(4) | |
| C20 | Fe2 | C23 | 154.6(16) | C21 | C20 | Fe2 | 71(2) | |
| C20 | Fe2 | C24 | 117.4(17) | C20 | C21 | Fe2 | 68(2) | |
| C20 | Fe2 | C26 | 124.4(15) | C20 | C21 | C22 | 103(3) | |
| C20 | Fe2 | C27 | 162.3(16) | C22 | C21 | Fe2 | 68.6(18) | |
| C21 | Fe2 | C26 | 106.9(15) | C18 | C22 | Fe2 | 70(2) | |
| C21 | Fe2 | C27 | 126.4(15) | C18 | C22 | C21 | 114(3) | |
| C22 | Fe2 | C21 | 41.2(12) | C21 | C22 | Fe2 | 70(2) | |
| C22 | Fe2 | C23 | 130.1(14) | C24 | C23 | Fe2 | 70.4(19) | |
| C22 | Fe2 | C24 | 161.6(15) | C27 | C23 | Fe2 | 73(2) | |
| C22 | Fe2 | C26 | 123.5(16) | C27 | C23 | C24 | 116(4) | |
| C22 | Fe2 | C27 | 112.1(15) | C23 | C24 | Fe2 | 70(2) | |
| C23 | Fe2 | C21 | 164.3(15) | C23 | C24 | C25 | 98(4) | |
| C23 | Fe2 | C24 | 39.7(12) | C25 | C24 | Fe2 | 68(2) | |
| C23 | Fe2 | C26 | 65.4(14) | C24 | C25 | Fe2 | 72(2) | |
| C23 | Fe2 | C27 | 39.0(12) | C26 | C25 | Fe2 | 74(2) | |
| C24 | Fe2 | C21 | 153.2(14) | C26 | C25 | C24 | 118(4) | |
| C24 | Fe2 | C26 | 70.1(16) | C25 | C26 | Fe2 | 67(2) | |
| C24 | Fe2 | C27 | 69.2(15) | C25 | C26 | C27 | 103(3) | |
| C25 | Fe2 | C18 | 163.3(16) | C27 | C26 | Fe2 | 71(2) | |
| C25 | Fe2 | C19 | 125.0(16) | C23 | C27 | Fe2 | 68(2) | |
| C25 | Fe2 | C20 | 108.5(17) | C23 | C27 | C26 | 105(3) | |
| C25 | Fe2 | C21 | 120.8(15) | C26 | C27 | Fe2 | 69.0(19) | |
| C25 | Fe2 | C22 | 157.6(16) | N2 | C28 | C19 | 109(3) | |
| C25 | Fe2 | C23 | 62.7(14) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| N1 | H1 | Cl11 | 1.00 | 2.37 | 3.23(3) | 143.4 |
| N2 | H2 | Cl3 | 1.00 | 2.39 | 3.28(3) | 147.5 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H1 | 6214 | 4953 | 5903 | 24 |
| H2 | 4292 | -532 | 6472 | 52 |
| H3 | 7861 | 7126 | 7727 | 11 |
| H4 | 8326 | 7661 | 9067 | 40 |
| H5 | 7778 | 5677 | 9394 | 41 |
| H6 | 8209 | 678 | 9071 | 25 |
| H7 | 7922 | 1128 | 7820 | 33 |
| H8 | 8579 | 3522 | 7878 | 70 |
| H9 | 9228 | 4715 | 9280 | 30 |
| H10 | 8934 | 3071 | 9940 | 50 |
| H11A | 7211 | 4407 | 6739 | 5 |
| H11B | 6819 | 3217 | 6875 | 5 |
| H12A | 5909 | 5075 | 6592 | 49 |
| H12B | 5820 | 7063 | 6237 | 49 |
| H12C | 6342 | 6703 | 7089 | 49 |
| H13A | 6904 | 8107 | 6646 | 46 |
| H13B | 6314 | 8105 | 5824 | 46 |
| H13C | 6860 | 7030 | 5992 | 46 |
| H14A | 6658 | -429 | 7954 | 63 |
| H14B | 7139 | 331 | 7880 | 63 |
| H14C | 6478 | 845 | 7266 | 63 |
| H15A | 7292 | 3380 | 9612 | 47 |
| H15B | 7594 | 1630 | 9551 | 47 |
| H15C | 6981 | 1424 | 9396 | 47 |
| H16A | 5569 | 7193 | 7564 | 38 |
| H16B | 4997 | 6267 | 7381 | 38 |
| H16C | 5252 | 5612 | 6950 | 38 |
| H17A | 6361 | 4606 | 9435 | 38 |
| H17B | 5944 | 6345 | 9074 | 38 |
| H17C | 6505 | 6246 | 9096 | 38 |
| H20 | 4334 | -313 | 7651 | 56 |
| H21 | 5151 | -529 | 9038 | 35 |
| H22 | 5903 | 1728 | 9254 | 38 |
| H23 | 4772 | 6520 | 8301 | 29 |
| H24 | 3885 | 4785 | 7321 | 44 |
| H25 | 3763 | 2635 | 8092 | 61 |
| H26 | 4565 | 2673 | 9411 | 39 |
| H27 | 5232 | 5279 | 9558 | 30 |
| H28A | 4002 | 2362 | 6625 | 39 |
| H28B | 4518 | 3292 | 6658 | 39 |
| H29A | 3583 | 1655 | 5459 | 87 |
| H29B | 3797 | -1 | 5214 | 87 |
| H29C | 4069 | 1999 | 5343 | 87 |
| H30A | 4890 | -544 | 6097 | 147 |
| H30B | 4981 | 1625 | 6216 | 147 |
| H30C | 5247 | 297 | 6918 | 147 |
Experimental
Single crystals of C30H46Cl5Fe2N2O2Si2Zn1.5 [mo_B0429_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 XT [2] structure solution program using Intrinsic Phasing and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [mo_B0429_0m]
Crystal Data for C30H46Cl5Fe2N2O2Si2Zn1.5 (M =909.87 g/mol): monoclinic, space group C2 (no. 5), a = 29.03(2) Å, b = 7.296(5) Å, c = 22.441(15) Å, β = 126.677(13)°, V = 3811(4) Å3, Z = 4, T = 100.0 K, μ(MoKα) = 2.126 mm-1, Dcalc = 1.586 g/cm3, 4868 reflections measured (5.852° ≤ 2Θ ≤ 49.956°), 3876 unique (Rint = 0.1676, Rsigma = 0.3006) which were used in all calculations. The final R1 was 0.1037 (I > 2σ(I)) and wR2 was 0.2087 (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, All N(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
N1(H1), N2(H2), C4(H4), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C28(H28A,H28B)
2.c Me refined with riding coordinates:
C30(H30A,H30B,H30C)
2.d Aromatic/amide H refined with riding coordinates:
C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C20(H20), C21(H21),
C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.e 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)
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.