| Identification code | mo_B0280_0m_4 |
| Empirical formula | C33H50Br2Fe2N2O3Si2Zn2 |
| Formula weight | 981.19 |
| Temperature/K | 99.98 |
| Crystal system | monoclinic |
| Space group | P21 |
| a/Å | 15.9023(13) |
| b/Å | 10.8845(9) |
| c/Å | 22.8822(19) |
| α/° | 90 |
| β/° | 91.977(3) |
| γ/° | 90 |
| Volume/Å3 | 3958.3(6) |
| Z | 4 |
| ρcalcg/cm3 | 1.646 |
| μ/mm‑1 | 4.029 |
| F(000) | 1984.0 |
| Crystal size/mm3 | 0.136 × 0.053 × 0.051 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.144 to 55.996 |
| Index ranges | -21 ≤ h ≤ 20, -14 ≤ k ≤ 14, -30 ≤ l ≤ 30 |
| Reflections collected | 24737 |
| Independent reflections | 24737 [Rint = ?, Rsigma = 0.0434] |
| Data/restraints/parameters | 24737/1/850 |
| Goodness-of-fit on F2 | 1.078 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0433, wR2 = 0.0998 |
| Final R indexes [all data] | R1 = 0.0578, wR2 = 0.1062 |
| Largest diff. peak/hole / e Å-3 | 0.62/-0.55 |
| Flack parameter | -0.003(4) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Br1 | 6205.8(6) | 5289.6(9) | 8167.1(4) | 30.5(2) |
| Br2 | 7002.9(6) | 1438.3(10) | 6763.4(5) | 36.4(3) |
| Zn1 | 7592.2(6) | 4750.3(10) | 7970.1(4) | 22.4(2) |
| Zn2 | 7998.1(6) | 2771.4(9) | 7193.4(5) | 23.3(2) |
| Fe1 | 8876.6(8) | 3051.8(12) | 9925.8(6) | 24.1(3) |
| Fe2 | 8909.8(8) | 4684.1(15) | 5299.7(6) | 28.8(3) |
| Si1 | 7732.9(16) | 2178(2) | 8610.1(11) | 22.1(5) |
| Si2 | 7600.6(16) | 5268(3) | 6522.5(11) | 25.7(5) |
| O1 | 7942(4) | 3015(6) | 8038(3) | 23.2(13) |
| O2 | 7850(4) | 4590(6) | 7139(3) | 25.1(14) |
| N1 | 8481(5) | 5736(7) | 8459(3) | 25.3(17) |
| N2 | 9207(4) | 2482(7) | 6933(3) | 25.6(17) |
| C1 | 7961(5) | 3174(8) | 9262(4) | 22.9(19) |
| C2 | 8459(6) | 4285(8) | 9314(4) | 24(2) |
| C3 | 8388(5) | 4768(9) | 9884(4) | 24.9(19) |
| C4 | 7851(6) | 3985(9) | 10202(4) | 28(2) |
| C5 | 7594(5) | 3034(8) | 9820(4) | 26(2) |
| C6 | 9773(6) | 1790(9) | 9707(5) | 33(2) |
| C7 | 10160(6) | 2900(10) | 9910(5) | 34(2) |
| C8 | 9899(6) | 3124(9) | 10486(5) | 33(2) |
| C9 | 9356(6) | 2152(10) | 10643(5) | 36(2) |
| C10 | 9279(7) | 1340(9) | 10160(5) | 39(3) |
| C11 | 6596(5) | 1782(9) | 8617(4) | 28(2) |
| C12 | 8368(6) | 742(8) | 8592(4) | 28(2) |
| C13 | 8974(5) | 4869(8) | 8851(4) | 24.2(19) |
| C14 | 8094(6) | 6715(9) | 8816(4) | 29(2) |
| C15 | 9057(6) | 6329(9) | 8053(4) | 31(2) |
| C16 | 8074(6) | 4299(9) | 5934(4) | 27(2) |
| C17 | 8800(6) | 3521(9) | 5985(4) | 30(2) |
| C18 | 8854(6) | 2848(9) | 5458(4) | 31(2) |
| C19 | 8174(6) | 3200(9) | 5073(5) | 33(2) |
| C20 | 7692(6) | 4083(9) | 5371(4) | 29(2) |
| C21 | 9126(6) | 6535(9) | 5217(4) | 32(2) |
| C22 | 9827(6) | 5954(10) | 5499(5) | 36(2) |
| C23 | 10127(6) | 5050(11) | 5114(5) | 40(3) |
| C24 | 9612(7) | 5096(11) | 4596(5) | 44(3) |
| C25 | 8995(7) | 6028(10) | 4670(5) | 41(3) |
| C26 | 6441(5) | 5270(11) | 6378(4) | 36(2) |
| C27 | 7979(7) | 6886(9) | 6548(5) | 38(2) |
| C28 | 9419(6) | 3441(10) | 6493(4) | 30(2) |
| C29 | 9284(6) | 1229(9) | 6670(5) | 37(3) |
| C30 | 9815(6) | 2591(10) | 7434(4) | 31(2) |
| Br3 | 2046.9(7) | 1277.5(10) | 6828.8(5) | 35.9(3) |
| Br4 | 1228.1(6) | 5318.2(9) | 7972.5(5) | 33.5(2) |
| Zn3 | 3072.9(6) | 2650.7(10) | 7189.2(5) | 23.6(2) |
| Zn4 | 2634.4(6) | 4738.3(10) | 7883.6(4) | 23.2(2) |
| Fe3 | 3898.9(9) | 3747.2(14) | 5183.9(6) | 27.9(3) |
| Fe4 | 3917.0(8) | 3143.2(12) | 9885.0(6) | 24.4(3) |
| Si3 | 2889.7(16) | 5054(2) | 6421.5(11) | 25.1(6) |
| Si4 | 2721.9(16) | 2230(2) | 8599.8(11) | 23.9(5) |
| O3 | 2999(4) | 4471(5) | 7078(3) | 23.5(14) |
| O4 | 2966(4) | 3015(6) | 8020(3) | 23.6(13) |
| N3 | 4290(5) | 2236(7) | 6977(3) | 24.9(17) |
| N4 | 3450(5) | 5775(7) | 8404(3) | 24.1(17) |
| C31 | 3167(6) | 3782(9) | 5907(4) | 24(2) |
| C32 | 3846(5) | 2920(8) | 5976(4) | 25(2) |
| C33 | 3768(6) | 2039(9) | 5524(4) | 31(2) |
| C34 | 3045(6) | 2330(9) | 5174(4) | 32(2) |
| C35 | 2690(6) | 3390(9) | 5403(4) | 31(2) |
| C36 | 4718(7) | 5194(10) | 5175(5) | 41(3) |
| C37 | 5115(7) | 4096(10) | 4994(5) | 41(3) |
| C38 | 4671(7) | 3665(11) | 4486(5) | 43(3) |
| C39 | 4001(7) | 4482(10) | 4363(5) | 42(3) |
| C40 | 4018(7) | 5426(11) | 4793(5) | 43(3) |
| C41 | 1777(6) | 5501(10) | 6249(5) | 38(3) |
| C42 | 3568(6) | 6441(9) | 6361(4) | 36(2) |
| C43 | 4526(6) | 2947(9) | 6450(4) | 28(2) |
| C44 | 4367(6) | 897(9) | 6852(5) | 36(3) |
| C45 | 4883(6) | 2552(10) | 7476(4) | 33(2) |
| C46 | 2979(6) | 3247(9) | 9242(4) | 28(2) |
| C47 | 3469(6) | 4358(8) | 9274(4) | 26(2) |
| C48 | 3416(5) | 4865(8) | 9846(4) | 25(2) |
| C49 | 2896(6) | 4074(9) | 10182(4) | 30(2) |
| C50 | 2632(5) | 3098(9) | 9813(4) | 26(2) |
| C51 | 4800(6) | 1871(9) | 9658(5) | 33(2) |
| C52 | 5201(6) | 3004(9) | 9816(5) | 32(2) |
| C53 | 4987(6) | 3265(9) | 10398(5) | 34(2) |
| C54 | 4461(6) | 2315(9) | 10603(5) | 34(2) |
| C55 | 4341(6) | 1459(10) | 10140(5) | 37(2) |
| C56 | 3309(6) | 744(8) | 8603(4) | 30(2) |
| C57 | 1569(6) | 1907(9) | 8611(4) | 30(2) |
| C58 | 3970(5) | 4943(8) | 8807(4) | 25(2) |
| C59 | 3030(6) | 6714(9) | 8747(4) | 29(2) |
| C60 | 4038(6) | 6394(9) | 8008(4) | 31(2) |
| O5 | 10123(7) | 4285(8) | 2148(5) | 70(3) |
| C61 | 8683(8) | 3821(11) | 2066(6) | 57(4) |
| C62 | 9520(8) | 3837(10) | 2376(6) | 45(3) |
| C63 | 9576(7) | 3313(11) | 2973(6) | 52(3) |
| O6 | 4879(5) | 4209(7) | 1946(4) | 48(2) |
| C64 | 4598(7) | 3171(10) | 2820(5) | 38(3) |
| C65 | 4362(7) | 3764(9) | 2247(5) | 35(2) |
| C66 | 3450(6) | 3778(10) | 2084(6) | 47(3) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Br1 | 21.8(4) | 32.1(5) | 37.8(6) | -5.4(5) | 2.8(4) | 2.1(4) |
| Br2 | 30.9(5) | 40.5(6) | 37.7(6) | -12.0(5) | 1.1(4) | -7.7(5) |
| Zn1 | 21.6(5) | 23.8(5) | 21.7(5) | -1.0(5) | 0.8(4) | -0.2(5) |
| Zn2 | 24.2(5) | 24.6(6) | 21.3(6) | -1.2(4) | 2.7(4) | -0.1(4) |
| Fe1 | 23.8(7) | 25.0(7) | 23.5(7) | 1.5(6) | -1.2(5) | 2.7(5) |
| Fe2 | 27.0(7) | 37.1(8) | 22.6(7) | 4.3(6) | 3.1(6) | -0.2(7) |
| Si1 | 24.6(13) | 21.2(12) | 20.5(13) | 0(1) | 2.1(11) | -2(1) |
| Si2 | 26.7(13) | 28.3(13) | 22.1(13) | 1.1(11) | -0.4(11) | 1.8(12) |
| O1 | 26(3) | 24(3) | 20(3) | 2(3) | 2(2) | 1(3) |
| O2 | 29(3) | 28(3) | 19(3) | 1(3) | 3(3) | 3(3) |
| N1 | 29(4) | 25(4) | 22(4) | 0(3) | -1(3) | 0(3) |
| N2 | 17(4) | 35(4) | 26(4) | 4(3) | 5(3) | 5(3) |
| C1 | 20(4) | 25(5) | 24(5) | 3(4) | 3(4) | 6(4) |
| C2 | 19(5) | 27(5) | 26(5) | 5(4) | 1(4) | 5(4) |
| C3 | 27(5) | 23(4) | 25(5) | 0(4) | -5(4) | 5(4) |
| C4 | 31(5) | 32(5) | 21(5) | 3(4) | 2(4) | 12(4) |
| C5 | 21(5) | 26(5) | 30(5) | 3(4) | 1(4) | 1(4) |
| C6 | 35(6) | 30(5) | 34(6) | -3(4) | -4(5) | 9(4) |
| C7 | 27(5) | 34(6) | 40(6) | 8(5) | -3(5) | 4(4) |
| C8 | 27(5) | 35(6) | 35(6) | -1(5) | -16(4) | 5(4) |
| C9 | 28(5) | 49(7) | 31(6) | 8(5) | -4(4) | 12(5) |
| C10 | 39(6) | 25(5) | 52(7) | 6(5) | -13(5) | 1(5) |
| C11 | 20(5) | 30(5) | 35(6) | -3(4) | -3(4) | -5(4) |
| C12 | 26(5) | 30(5) | 28(5) | -1(4) | 8(4) | 0(4) |
| C13 | 22(4) | 21(4) | 30(5) | 5(4) | -2(4) | -3(4) |
| C14 | 29(5) | 31(5) | 26(5) | -4(4) | -3(4) | 4(4) |
| C15 | 29(5) | 34(5) | 29(5) | 5(4) | -7(4) | -3(4) |
| C16 | 24(5) | 31(5) | 27(5) | 2(4) | 1(4) | -3(4) |
| C17 | 28(5) | 31(5) | 31(6) | 6(4) | 6(4) | 1(4) |
| C18 | 35(5) | 30(5) | 29(5) | 0(4) | 7(4) | 5(4) |
| C19 | 35(6) | 38(6) | 25(5) | -3(4) | 3(4) | -3(5) |
| C20 | 23(5) | 39(6) | 24(5) | 0(4) | 2(4) | -3(4) |
| C21 | 27(5) | 35(6) | 33(6) | 14(5) | 1(4) | -2(4) |
| C22 | 33(6) | 37(6) | 39(6) | 8(5) | 5(5) | -3(5) |
| C23 | 29(6) | 52(7) | 40(7) | 9(5) | 10(5) | -2(5) |
| C24 | 47(7) | 56(8) | 29(6) | 2(5) | 16(5) | -17(6) |
| C25 | 37(6) | 48(7) | 37(6) | 17(5) | -2(5) | -5(5) |
| C26 | 25(5) | 52(6) | 31(6) | 0(5) | 0(4) | 6(5) |
| C27 | 51(7) | 36(6) | 28(6) | 1(4) | -1(5) | 2(5) |
| C28 | 27(5) | 39(6) | 24(5) | 5(4) | 6(4) | 3(4) |
| C29 | 33(6) | 37(6) | 41(6) | 3(5) | 14(5) | 11(5) |
| C30 | 23(5) | 42(6) | 28(5) | 9(5) | 3(4) | 0(4) |
| Br3 | 33.2(6) | 42.7(6) | 31.9(6) | -6.2(5) | 1.6(4) | -11.3(5) |
| Br4 | 21.7(4) | 34.1(5) | 44.8(6) | -7.7(5) | 1.6(4) | 2.3(4) |
| Zn3 | 23.0(5) | 26.0(6) | 22.0(6) | -0.5(4) | 1.6(4) | 0.7(5) |
| Zn4 | 22.2(5) | 24.7(5) | 22.6(5) | -1.4(5) | 0.8(4) | 0.8(5) |
| Fe3 | 28.7(7) | 33.1(8) | 22.1(7) | 2.4(6) | 2.5(6) | 0.4(6) |
| Fe4 | 24.3(7) | 25.7(7) | 22.9(7) | 0.4(6) | -0.3(5) | 1.9(5) |
| Si3 | 27.3(13) | 24.5(14) | 23.4(14) | -0.2(10) | 0.3(10) | 2(1) |
| Si4 | 24.4(13) | 24.5(13) | 22.8(13) | 0(1) | 1.9(11) | -2.7(11) |
| O3 | 26(3) | 24(3) | 20(3) | -1(3) | 2(3) | 1(3) |
| O4 | 24(3) | 26(3) | 21(3) | -2(3) | 1(2) | -1(3) |
| N3 | 26(4) | 26(4) | 23(4) | 4(3) | 5(3) | 4(3) |
| N4 | 25(4) | 19(4) | 28(4) | -1(3) | -2(3) | 6(3) |
| C31 | 24(5) | 28(5) | 20(5) | -1(4) | 4(4) | -3(4) |
| C32 | 23(5) | 22(5) | 30(5) | 2(4) | 2(4) | -2(4) |
| C33 | 34(6) | 28(5) | 31(6) | 4(4) | 9(4) | 3(4) |
| C34 | 38(6) | 33(6) | 26(5) | -8(4) | 5(4) | -10(5) |
| C35 | 31(5) | 33(6) | 30(6) | 3(4) | 2(4) | -3(4) |
| C36 | 45(6) | 43(6) | 37(6) | -1(5) | 14(5) | -19(5) |
| C37 | 31(6) | 51(7) | 40(7) | 15(5) | 8(5) | 1(5) |
| C38 | 53(7) | 44(7) | 31(6) | 11(5) | 16(5) | 6(6) |
| C39 | 51(7) | 53(7) | 23(5) | 12(5) | 2(5) | 1(6) |
| C40 | 43(6) | 45(7) | 42(7) | 16(6) | 17(5) | 10(5) |
| C41 | 36(6) | 46(7) | 33(6) | 1(5) | -3(4) | 12(5) |
| C42 | 53(7) | 33(6) | 23(5) | -1(4) | 5(5) | -5(5) |
| C43 | 28(5) | 27(5) | 30(5) | 5(4) | 4(4) | 1(4) |
| C44 | 32(6) | 35(6) | 43(7) | 6(5) | 11(5) | 15(4) |
| C45 | 24(5) | 52(7) | 24(5) | 5(5) | 0(4) | 0(5) |
| C46 | 29(5) | 29(5) | 24(5) | -3(4) | -1(4) | 3(4) |
| C47 | 18(5) | 27(5) | 32(5) | 3(4) | 1(4) | 8(4) |
| C48 | 27(5) | 21(5) | 28(5) | -1(4) | -3(4) | 5(4) |
| C49 | 30(5) | 33(5) | 27(5) | 1(4) | 1(4) | 6(4) |
| C50 | 22(5) | 33(5) | 23(5) | 3(4) | 1(4) | 2(4) |
| C51 | 30(5) | 29(5) | 40(6) | -5(4) | -3(5) | 10(4) |
| C52 | 23(5) | 33(5) | 41(6) | -1(5) | 0(4) | 9(4) |
| C53 | 30(5) | 29(5) | 43(7) | -3(5) | -14(5) | 8(4) |
| C54 | 31(6) | 40(6) | 31(6) | 5(5) | 0(4) | 13(5) |
| C55 | 35(6) | 30(6) | 45(7) | 10(5) | -4(5) | 6(5) |
| C56 | 34(5) | 27(5) | 28(5) | 0(4) | 2(4) | -2(4) |
| C57 | 29(5) | 36(6) | 25(5) | -3(4) | -1(4) | -6(4) |
| C58 | 20(4) | 27(5) | 27(5) | 5(4) | -2(4) | 2(4) |
| C59 | 27(5) | 26(5) | 33(6) | -1(4) | -6(4) | 5(4) |
| C60 | 37(6) | 29(5) | 27(5) | 10(4) | -4(4) | -6(4) |
| O5 | 81(8) | 58(6) | 73(7) | -6(5) | 33(6) | -20(5) |
| C61 | 67(9) | 39(7) | 64(9) | -5(6) | -23(7) | 7(6) |
| C62 | 50(7) | 24(5) | 61(8) | -13(5) | 10(6) | -5(5) |
| C63 | 48(7) | 49(8) | 57(9) | -2(6) | -9(6) | -8(6) |
| O6 | 54(5) | 45(5) | 44(5) | 6(4) | 10(4) | -4(4) |
| C64 | 46(6) | 31(6) | 37(6) | -4(5) | -3(5) | -1(5) |
| C65 | 38(6) | 25(5) | 40(6) | -7(5) | -1(5) | 5(5) |
| C66 | 35(6) | 32(6) | 72(9) | 9(6) | -18(6) | -1(5) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Br1 | Zn1 | 2.3402(14) | Zn3 | O3 | 2.000(6) | |
| Br2 | Zn2 | 2.3389(14) | Zn3 | O4 | 1.955(6) | |
| Zn1 | Zn2 | 2.8799(15) | Zn3 | N3 | 2.062(7) | |
| Zn1 | O1 | 1.973(6) | Zn4 | O3 | 1.973(6) | |
| Zn1 | O2 | 1.968(6) | Zn4 | O4 | 1.971(6) | |
| Zn1 | N1 | 2.072(8) | Zn4 | N4 | 2.067(8) | |
| Zn2 | O1 | 1.957(6) | Fe3 | C31 | 2.056(9) | |
| Zn2 | O2 | 1.997(6) | Fe3 | C32 | 2.029(9) | |
| Zn2 | N2 | 2.057(7) | Fe3 | C33 | 2.029(10) | |
| Fe1 | C1 | 2.073(9) | Fe3 | C34 | 2.055(9) | |
| Fe1 | C2 | 2.034(9) | Fe3 | C35 | 2.041(10) | |
| Fe1 | C3 | 2.024(9) | Fe3 | C36 | 2.045(10) | |
| Fe1 | C4 | 2.040(9) | Fe3 | C37 | 2.033(11) | |
| Fe1 | C5 | 2.046(9) | Fe3 | C38 | 2.050(11) | |
| Fe1 | C6 | 2.054(10) | Fe3 | C39 | 2.053(10) | |
| Fe1 | C7 | 2.049(10) | Fe3 | C40 | 2.046(11) | |
| Fe1 | C8 | 2.036(9) | Fe4 | C46 | 2.061(9) | |
| Fe1 | C9 | 2.037(10) | Fe4 | C47 | 2.035(9) | |
| Fe1 | C10 | 2.036(10) | Fe4 | C48 | 2.038(9) | |
| Fe2 | C16 | 2.045(10) | Fe4 | C49 | 2.050(10) | |
| Fe2 | C17 | 2.028(10) | Fe4 | C50 | 2.045(9) | |
| Fe2 | C18 | 2.033(10) | Fe4 | C51 | 2.052(9) | |
| Fe2 | C19 | 2.051(10) | Fe4 | C52 | 2.059(9) | |
| Fe2 | C20 | 2.055(9) | Fe4 | C53 | 2.037(10) | |
| Fe2 | C21 | 2.054(10) | Fe4 | C54 | 2.040(10) | |
| Fe2 | C22 | 2.050(10) | Fe4 | C55 | 2.032(10) | |
| Fe2 | C23 | 2.035(10) | Si3 | O3 | 1.634(7) | |
| Fe2 | C24 | 2.041(10) | Si3 | C31 | 1.879(10) | |
| Fe2 | C25 | 2.061(10) | Si3 | C41 | 1.864(9) | |
| Si1 | O1 | 1.638(6) | Si3 | C42 | 1.864(10) | |
| Si1 | C1 | 1.869(9) | Si4 | O4 | 1.636(7) | |
| Si1 | C11 | 1.859(9) | Si4 | C46 | 1.874(10) | |
| Si1 | C12 | 1.862(9) | Si4 | C56 | 1.867(9) | |
| Si2 | O2 | 1.628(6) | Si4 | C57 | 1.867(9) | |
| Si2 | C16 | 1.887(10) | N3 | C43 | 1.492(12) | |
| Si2 | C26 | 1.863(9) | N3 | C44 | 1.491(12) | |
| Si2 | C27 | 1.862(10) | N3 | C45 | 1.494(12) | |
| N1 | C13 | 1.504(11) | N4 | C58 | 1.516(11) | |
| N1 | C14 | 1.488(11) | N4 | C59 | 1.464(11) | |
| N1 | C15 | 1.475(12) | N4 | C60 | 1.487(12) | |
| N2 | C28 | 1.497(12) | C31 | C32 | 1.436(13) | |
| N2 | C29 | 1.497(13) | C31 | C35 | 1.423(13) | |
| N2 | C30 | 1.479(12) | C32 | C33 | 1.413(13) | |
| C1 | C2 | 1.448(13) | C32 | C43 | 1.504(12) | |
| C1 | C5 | 1.430(13) | C33 | C34 | 1.414(13) | |
| C2 | C3 | 1.416(13) | C34 | C35 | 1.395(13) | |
| C2 | C13 | 1.501(12) | C36 | C37 | 1.420(15) | |
| C3 | C4 | 1.422(13) | C36 | C40 | 1.415(15) | |
| C4 | C5 | 1.407(13) | C37 | C38 | 1.420(16) | |
| C6 | C7 | 1.426(14) | C38 | C39 | 1.409(15) | |
| C6 | C10 | 1.410(15) | C39 | C40 | 1.422(16) | |
| C7 | C8 | 1.415(15) | C46 | C47 | 1.439(13) | |
| C8 | C9 | 1.419(15) | C46 | C50 | 1.443(13) | |
| C9 | C10 | 1.417(14) | C47 | C48 | 1.426(13) | |
| C16 | C17 | 1.433(13) | C47 | C58 | 1.497(13) | |
| C16 | C20 | 1.425(13) | C48 | C49 | 1.435(13) | |
| C17 | C18 | 1.415(14) | C49 | C50 | 1.413(13) | |
| C17 | C28 | 1.499(13) | C51 | C52 | 1.429(14) | |
| C18 | C19 | 1.424(13) | C51 | C55 | 1.416(15) | |
| C19 | C20 | 1.418(13) | C52 | C53 | 1.413(15) | |
| C21 | C22 | 1.418(13) | C53 | C54 | 1.419(15) | |
| C21 | C25 | 1.378(15) | C54 | C55 | 1.419(14) | |
| C22 | C23 | 1.415(15) | O5 | C62 | 1.209(14) | |
| C23 | C24 | 1.417(15) | C61 | C62 | 1.487(15) | |
| C24 | C25 | 1.425(15) | C62 | C63 | 1.480(17) | |
| Br3 | Zn3 | 2.3417(14) | O6 | C65 | 1.193(13) | |
| Br4 | Zn4 | 2.3393(15) | C64 | C65 | 1.497(15) | |
| Zn3 | Zn4 | 2.8724(15) | C65 | C66 | 1.486(13) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Br1 | Zn1 | Zn2 | 122.62(5) | O3 | Zn3 | N3 | 103.8(3) | |
| O1 | Zn1 | Br1 | 119.30(18) | O4 | Zn3 | Br3 | 112.88(18) | |
| O1 | Zn1 | Zn2 | 42.66(18) | O4 | Zn3 | Zn4 | 43.19(18) | |
| O1 | Zn1 | N1 | 105.5(3) | O4 | Zn3 | O3 | 85.2(3) | |
| O2 | Zn1 | Br1 | 115.94(18) | O4 | Zn3 | N3 | 112.8(3) | |
| O2 | Zn1 | Zn2 | 43.81(18) | N3 | Zn3 | Br3 | 115.2(2) | |
| O2 | Zn1 | O1 | 85.6(3) | N3 | Zn3 | Zn4 | 123.4(2) | |
| O2 | Zn1 | N1 | 114.0(3) | Br4 | Zn4 | Zn3 | 120.84(5) | |
| N1 | Zn1 | Br1 | 113.3(2) | O3 | Zn4 | Br4 | 115.67(18) | |
| N1 | Zn1 | Zn2 | 123.9(2) | O3 | Zn4 | Zn3 | 44.08(17) | |
| Br2 | Zn2 | Zn1 | 124.11(5) | O3 | Zn4 | N4 | 114.9(3) | |
| O1 | Zn2 | Br2 | 116.51(18) | O4 | Zn4 | Br4 | 119.63(18) | |
| O1 | Zn2 | Zn1 | 43.10(18) | O4 | Zn4 | Zn3 | 42.77(18) | |
| O1 | Zn2 | O2 | 85.3(3) | O4 | Zn4 | O3 | 85.5(2) | |
| O1 | Zn2 | N2 | 112.5(3) | O4 | Zn4 | N4 | 105.6(3) | |
| O2 | Zn2 | Br2 | 120.80(19) | N4 | Zn4 | Br4 | 112.7(2) | |
| O2 | Zn2 | Zn1 | 43.01(17) | N4 | Zn4 | Zn3 | 126.3(2) | |
| O2 | Zn2 | N2 | 104.1(3) | C32 | Fe3 | C31 | 41.2(4) | |
| N2 | Zn2 | Br2 | 114.1(2) | C32 | Fe3 | C33 | 40.8(4) | |
| N2 | Zn2 | Zn1 | 121.7(2) | C32 | Fe3 | C34 | 68.2(4) | |
| C2 | Fe1 | C1 | 41.3(4) | C32 | Fe3 | C35 | 68.1(4) | |
| C2 | Fe1 | C4 | 68.9(4) | C32 | Fe3 | C36 | 113.3(4) | |
| C2 | Fe1 | C5 | 67.9(4) | C32 | Fe3 | C37 | 110.0(4) | |
| C2 | Fe1 | C6 | 119.1(4) | C32 | Fe3 | C38 | 136.1(4) | |
| C2 | Fe1 | C7 | 110.1(4) | C32 | Fe3 | C39 | 176.0(4) | |
| C2 | Fe1 | C8 | 130.0(4) | C32 | Fe3 | C40 | 142.6(4) | |
| C2 | Fe1 | C9 | 167.5(4) | C33 | Fe3 | C31 | 68.9(4) | |
| C2 | Fe1 | C10 | 151.3(4) | C33 | Fe3 | C34 | 40.5(4) | |
| C3 | Fe1 | C1 | 69.3(4) | C33 | Fe3 | C35 | 67.7(4) | |
| C3 | Fe1 | C2 | 40.8(3) | C33 | Fe3 | C36 | 141.6(4) | |
| C3 | Fe1 | C4 | 41.0(4) | C33 | Fe3 | C37 | 111.3(4) | |
| C3 | Fe1 | C5 | 67.9(4) | C33 | Fe3 | C38 | 109.3(4) | |
| C3 | Fe1 | C6 | 151.0(4) | C33 | Fe3 | C39 | 136.1(4) | |
| C3 | Fe1 | C7 | 117.1(4) | C33 | Fe3 | C40 | 176.6(5) | |
| C3 | Fe1 | C8 | 106.9(4) | C34 | Fe3 | C31 | 68.3(4) | |
| C3 | Fe1 | C9 | 127.9(4) | C35 | Fe3 | C31 | 40.6(4) | |
| C3 | Fe1 | C10 | 166.8(4) | C35 | Fe3 | C34 | 39.8(4) | |
| C4 | Fe1 | C1 | 69.2(4) | C35 | Fe3 | C36 | 139.0(4) | |
| C4 | Fe1 | C5 | 40.3(4) | C35 | Fe3 | C38 | 141.1(4) | |
| C4 | Fe1 | C6 | 167.8(4) | C35 | Fe3 | C39 | 113.9(4) | |
| C4 | Fe1 | C7 | 148.5(4) | C35 | Fe3 | C40 | 112.3(4) | |
| C5 | Fe1 | C1 | 40.6(3) | C36 | Fe3 | C31 | 111.9(4) | |
| C5 | Fe1 | C6 | 131.5(4) | C36 | Fe3 | C34 | 177.9(5) | |
| C5 | Fe1 | C7 | 170.7(4) | C36 | Fe3 | C38 | 68.1(5) | |
| C6 | Fe1 | C1 | 109.9(4) | C36 | Fe3 | C39 | 67.7(5) | |
| C7 | Fe1 | C1 | 131.9(4) | C36 | Fe3 | C40 | 40.5(4) | |
| C7 | Fe1 | C6 | 40.7(4) | C37 | Fe3 | C31 | 137.5(4) | |
| C8 | Fe1 | C1 | 169.9(4) | C37 | Fe3 | C34 | 140.5(4) | |
| C8 | Fe1 | C4 | 114.6(4) | C37 | Fe3 | C35 | 178.0(5) | |
| C8 | Fe1 | C5 | 147.8(4) | C37 | Fe3 | C36 | 40.8(4) | |
| C8 | Fe1 | C6 | 68.5(4) | C37 | Fe3 | C38 | 40.7(5) | |
| C8 | Fe1 | C7 | 40.5(4) | C37 | Fe3 | C39 | 68.0(5) | |
| C8 | Fe1 | C9 | 40.8(4) | C37 | Fe3 | C40 | 68.7(4) | |
| C9 | Fe1 | C1 | 148.9(4) | C38 | Fe3 | C31 | 177.2(4) | |
| C9 | Fe1 | C4 | 105.7(4) | C38 | Fe3 | C34 | 111.9(4) | |
| C9 | Fe1 | C5 | 115.8(4) | C38 | Fe3 | C39 | 40.2(4) | |
| C9 | Fe1 | C6 | 68.3(4) | C39 | Fe3 | C31 | 142.5(4) | |
| C9 | Fe1 | C7 | 68.3(4) | C39 | Fe3 | C34 | 110.9(4) | |
| C10 | Fe1 | C1 | 117.3(4) | C40 | Fe3 | C31 | 113.5(4) | |
| C10 | Fe1 | C4 | 128.4(4) | C40 | Fe3 | C34 | 137.5(4) | |
| C10 | Fe1 | C5 | 109.0(4) | C40 | Fe3 | C38 | 68.4(5) | |
| C10 | Fe1 | C6 | 40.3(4) | C40 | Fe3 | C39 | 40.6(4) | |
| C10 | Fe1 | C7 | 68.1(4) | C47 | Fe4 | C46 | 41.1(4) | |
| C10 | Fe1 | C8 | 68.4(4) | C47 | Fe4 | C48 | 41.0(4) | |
| C10 | Fe1 | C9 | 40.7(4) | C47 | Fe4 | C49 | 69.1(4) | |
| C16 | Fe2 | C19 | 68.8(4) | C47 | Fe4 | C50 | 68.6(4) | |
| C16 | Fe2 | C20 | 40.7(4) | C47 | Fe4 | C51 | 119.4(4) | |
| C16 | Fe2 | C21 | 112.4(4) | C47 | Fe4 | C52 | 108.7(4) | |
| C16 | Fe2 | C22 | 117.0(4) | C47 | Fe4 | C53 | 128.3(4) | |
| C16 | Fe2 | C25 | 134.6(4) | C47 | Fe4 | C54 | 165.7(4) | |
| C17 | Fe2 | C16 | 41.2(4) | C48 | Fe4 | C46 | 69.3(4) | |
| C17 | Fe2 | C18 | 40.8(4) | C48 | Fe4 | C49 | 41.1(4) | |
| C17 | Fe2 | C19 | 68.9(4) | C48 | Fe4 | C50 | 68.3(4) | |
| C17 | Fe2 | C20 | 68.5(4) | C48 | Fe4 | C51 | 151.7(4) | |
| C17 | Fe2 | C21 | 134.6(4) | C48 | Fe4 | C52 | 116.9(4) | |
| C17 | Fe2 | C22 | 109.2(4) | C48 | Fe4 | C54 | 126.6(4) | |
| C17 | Fe2 | C23 | 113.1(4) | C49 | Fe4 | C46 | 69.4(4) | |
| C17 | Fe2 | C24 | 144.3(4) | C49 | Fe4 | C51 | 167.0(4) | |
| C17 | Fe2 | C25 | 173.4(5) | C49 | Fe4 | C52 | 149.4(4) | |
| C18 | Fe2 | C16 | 68.8(4) | C50 | Fe4 | C46 | 41.2(4) | |
| C18 | Fe2 | C19 | 40.8(4) | C50 | Fe4 | C49 | 40.4(4) | |
| C18 | Fe2 | C20 | 68.0(4) | C50 | Fe4 | C51 | 130.9(4) | |
| C18 | Fe2 | C21 | 171.5(4) | C50 | Fe4 | C52 | 169.4(4) | |
| C18 | Fe2 | C22 | 131.1(4) | C51 | Fe4 | C46 | 110.0(4) | |
| C18 | Fe2 | C23 | 106.1(4) | C51 | Fe4 | C52 | 40.7(4) | |
| C18 | Fe2 | C24 | 112.7(4) | C52 | Fe4 | C46 | 130.2(4) | |
| C18 | Fe2 | C25 | 145.8(4) | C53 | Fe4 | C46 | 167.6(4) | |
| C19 | Fe2 | C20 | 40.4(4) | C53 | Fe4 | C48 | 106.4(4) | |
| C19 | Fe2 | C21 | 147.7(4) | C53 | Fe4 | C49 | 115.6(4) | |
| C19 | Fe2 | C25 | 115.7(4) | C53 | Fe4 | C50 | 149.4(4) | |
| C20 | Fe2 | C25 | 111.5(4) | C53 | Fe4 | C51 | 67.9(4) | |
| C21 | Fe2 | C20 | 118.7(4) | C53 | Fe4 | C52 | 40.4(4) | |
| C21 | Fe2 | C25 | 39.1(4) | C53 | Fe4 | C54 | 40.7(4) | |
| C22 | Fe2 | C19 | 169.4(4) | C54 | Fe4 | C46 | 151.1(4) | |
| C22 | Fe2 | C20 | 149.6(4) | C54 | Fe4 | C49 | 105.7(4) | |
| C22 | Fe2 | C21 | 40.4(4) | C54 | Fe4 | C50 | 116.7(4) | |
| C22 | Fe2 | C25 | 67.3(4) | C54 | Fe4 | C51 | 68.3(4) | |
| C23 | Fe2 | C16 | 146.6(4) | C54 | Fe4 | C52 | 68.6(4) | |
| C23 | Fe2 | C19 | 129.8(4) | C55 | Fe4 | C46 | 118.6(4) | |
| C23 | Fe2 | C20 | 169.7(4) | C55 | Fe4 | C47 | 152.7(4) | |
| C23 | Fe2 | C21 | 68.0(4) | C55 | Fe4 | C48 | 165.4(4) | |
| C23 | Fe2 | C22 | 40.5(4) | C55 | Fe4 | C49 | 127.6(4) | |
| C23 | Fe2 | C24 | 40.7(4) | C55 | Fe4 | C50 | 108.8(4) | |
| C23 | Fe2 | C25 | 68.2(4) | C55 | Fe4 | C51 | 40.6(4) | |
| C24 | Fe2 | C16 | 172.7(4) | C55 | Fe4 | C52 | 68.6(4) | |
| C24 | Fe2 | C19 | 107.3(4) | C55 | Fe4 | C53 | 68.4(4) | |
| C24 | Fe2 | C20 | 132.5(4) | C55 | Fe4 | C54 | 40.8(4) | |
| C24 | Fe2 | C21 | 67.3(4) | O3 | Si3 | C31 | 105.7(4) | |
| C24 | Fe2 | C22 | 67.9(4) | O3 | Si3 | C41 | 111.5(4) | |
| C24 | Fe2 | C25 | 40.7(4) | O3 | Si3 | C42 | 109.8(4) | |
| O1 | Si1 | C1 | 106.0(4) | C41 | Si3 | C31 | 107.5(4) | |
| O1 | Si1 | C11 | 111.1(4) | C41 | Si3 | C42 | 108.7(5) | |
| O1 | Si1 | C12 | 108.9(4) | C42 | Si3 | C31 | 113.7(4) | |
| C11 | Si1 | C1 | 106.8(4) | O4 | Si4 | C46 | 106.0(4) | |
| C11 | Si1 | C12 | 109.5(4) | O4 | Si4 | C56 | 108.8(4) | |
| C12 | Si1 | C1 | 114.5(4) | O4 | Si4 | C57 | 111.7(4) | |
| O2 | Si2 | C16 | 105.9(4) | C56 | Si4 | C46 | 114.4(4) | |
| O2 | Si2 | C26 | 111.4(4) | C57 | Si4 | C46 | 106.8(4) | |
| O2 | Si2 | C27 | 109.4(4) | C57 | Si4 | C56 | 109.2(4) | |
| C26 | Si2 | C16 | 106.9(5) | Zn4 | O3 | Zn3 | 92.6(3) | |
| C27 | Si2 | C16 | 114.5(5) | Si3 | O3 | Zn3 | 120.4(3) | |
| C27 | Si2 | C26 | 108.7(5) | Si3 | O3 | Zn4 | 140.9(4) | |
| Zn2 | O1 | Zn1 | 94.2(3) | Zn3 | O4 | Zn4 | 94.0(3) | |
| Si1 | O1 | Zn1 | 122.1(3) | Si4 | O4 | Zn3 | 135.5(4) | |
| Si1 | O1 | Zn2 | 137.0(4) | Si4 | O4 | Zn4 | 123.8(4) | |
| Zn1 | O2 | Zn2 | 93.2(3) | C43 | N3 | Zn3 | 109.9(5) | |
| Si2 | O2 | Zn1 | 138.1(4) | C43 | N3 | C45 | 109.2(7) | |
| Si2 | O2 | Zn2 | 121.9(4) | C44 | N3 | Zn3 | 110.0(6) | |
| C13 | N1 | Zn1 | 109.2(5) | C44 | N3 | C43 | 109.1(8) | |
| C14 | N1 | Zn1 | 112.3(6) | C44 | N3 | C45 | 108.5(8) | |
| C14 | N1 | C13 | 109.8(7) | C45 | N3 | Zn3 | 110.0(6) | |
| C15 | N1 | Zn1 | 108.2(6) | C58 | N4 | Zn4 | 110.0(5) | |
| C15 | N1 | C13 | 109.2(7) | C59 | N4 | Zn4 | 113.6(6) | |
| C15 | N1 | C14 | 108.0(7) | C59 | N4 | C58 | 109.9(7) | |
| C28 | N2 | Zn2 | 108.8(5) | C59 | N4 | C60 | 108.6(7) | |
| C28 | N2 | C29 | 109.9(8) | C60 | N4 | Zn4 | 106.9(6) | |
| C29 | N2 | Zn2 | 110.3(6) | C60 | N4 | C58 | 107.5(7) | |
| C30 | N2 | Zn2 | 110.8(6) | Si3 | C31 | Fe3 | 132.0(5) | |
| C30 | N2 | C28 | 108.0(7) | C32 | C31 | Fe3 | 68.4(5) | |
| C30 | N2 | C29 | 109.0(8) | C32 | C31 | Si3 | 127.1(7) | |
| Si1 | C1 | Fe1 | 131.2(5) | C35 | C31 | Fe3 | 69.1(5) | |
| C2 | C1 | Fe1 | 67.9(5) | C35 | C31 | Si3 | 126.8(7) | |
| C2 | C1 | Si1 | 129.8(7) | C35 | C31 | C32 | 105.8(8) | |
| C5 | C1 | Fe1 | 68.7(5) | C31 | C32 | Fe3 | 70.4(5) | |
| C5 | C1 | Si1 | 125.2(7) | C31 | C32 | C43 | 125.9(9) | |
| C5 | C1 | C2 | 104.8(8) | C33 | C32 | Fe3 | 69.6(6) | |
| C1 | C2 | Fe1 | 70.8(5) | C33 | C32 | C31 | 108.4(8) | |
| C1 | C2 | C13 | 127.3(9) | C33 | C32 | C43 | 125.7(8) | |
| C3 | C2 | Fe1 | 69.2(5) | C43 | C32 | Fe3 | 125.8(6) | |
| C3 | C2 | C1 | 108.9(8) | C32 | C33 | Fe3 | 69.6(5) | |
| C3 | C2 | C13 | 123.8(8) | C32 | C33 | C34 | 108.2(8) | |
| C13 | C2 | Fe1 | 126.3(6) | C34 | C33 | Fe3 | 70.7(6) | |
| C2 | C3 | Fe1 | 70.0(5) | C33 | C34 | Fe3 | 68.8(6) | |
| C2 | C3 | C4 | 108.5(8) | C35 | C34 | Fe3 | 69.6(6) | |
| C4 | C3 | Fe1 | 70.1(5) | C35 | C34 | C33 | 107.7(9) | |
| C3 | C4 | Fe1 | 68.9(5) | C31 | C35 | Fe3 | 70.2(5) | |
| C5 | C4 | Fe1 | 70.1(5) | C34 | C35 | Fe3 | 70.6(6) | |
| C5 | C4 | C3 | 106.9(8) | C34 | C35 | C31 | 109.9(9) | |
| C1 | C5 | Fe1 | 70.7(5) | C37 | C36 | Fe3 | 69.2(6) | |
| C4 | C5 | Fe1 | 69.6(5) | C40 | C36 | Fe3 | 69.8(6) | |
| C4 | C5 | C1 | 110.9(8) | C40 | C36 | C37 | 108.6(10) | |
| C7 | C6 | Fe1 | 69.5(5) | C36 | C37 | Fe3 | 70.1(6) | |
| C10 | C6 | Fe1 | 69.1(6) | C38 | C37 | Fe3 | 70.3(6) | |
| C10 | C6 | C7 | 107.4(10) | C38 | C37 | C36 | 107.7(10) | |
| C6 | C7 | Fe1 | 69.9(5) | C37 | C38 | Fe3 | 69.0(6) | |
| C8 | C7 | Fe1 | 69.3(5) | C39 | C38 | Fe3 | 70.1(6) | |
| C8 | C7 | C6 | 108.2(9) | C39 | C38 | C37 | 107.8(10) | |
| C7 | C8 | Fe1 | 70.2(6) | C38 | C39 | Fe3 | 69.8(6) | |
| C7 | C8 | C9 | 108.0(9) | C38 | C39 | C40 | 108.8(10) | |
| C9 | C8 | Fe1 | 69.7(5) | C40 | C39 | Fe3 | 69.4(6) | |
| C8 | C9 | Fe1 | 69.6(6) | C36 | C40 | Fe3 | 69.7(6) | |
| C10 | C9 | Fe1 | 69.6(6) | C36 | C40 | C39 | 107.1(10) | |
| C10 | C9 | C8 | 107.7(10) | C39 | C40 | Fe3 | 70.0(6) | |
| C6 | C10 | Fe1 | 70.5(6) | N3 | C43 | C32 | 112.3(7) | |
| C6 | C10 | C9 | 108.7(9) | Si4 | C46 | Fe4 | 131.3(5) | |
| C9 | C10 | Fe1 | 69.7(6) | C47 | C46 | Fe4 | 68.5(5) | |
| C2 | C13 | N1 | 113.7(7) | C47 | C46 | Si4 | 129.7(7) | |
| Si2 | C16 | Fe2 | 132.6(5) | C47 | C46 | C50 | 105.8(8) | |
| C17 | C16 | Fe2 | 68.8(5) | C50 | C46 | Fe4 | 68.8(5) | |
| C17 | C16 | Si2 | 127.8(7) | C50 | C46 | Si4 | 124.3(7) | |
| C20 | C16 | Fe2 | 70.1(6) | C46 | C47 | Fe4 | 70.4(5) | |
| C20 | C16 | Si2 | 124.7(7) | C46 | C47 | C58 | 128.4(9) | |
| C20 | C16 | C17 | 107.0(9) | C48 | C47 | Fe4 | 69.6(5) | |
| C16 | C17 | Fe2 | 70.0(6) | C48 | C47 | C46 | 108.8(8) | |
| C16 | C17 | C28 | 127.1(9) | C48 | C47 | C58 | 122.7(9) | |
| C18 | C17 | Fe2 | 69.8(6) | C58 | C47 | Fe4 | 125.7(6) | |
| C18 | C17 | C16 | 108.0(9) | C47 | C48 | Fe4 | 69.4(5) | |
| C18 | C17 | C28 | 124.9(9) | C47 | C48 | C49 | 108.2(8) | |
| C28 | C17 | Fe2 | 124.3(7) | C49 | C48 | Fe4 | 69.9(5) | |
| C17 | C18 | Fe2 | 69.4(6) | C48 | C49 | Fe4 | 69.0(5) | |
| C17 | C18 | C19 | 108.7(9) | C50 | C49 | Fe4 | 69.6(5) | |
| C19 | C18 | Fe2 | 70.3(6) | C50 | C49 | C48 | 107.2(9) | |
| C18 | C19 | Fe2 | 68.9(6) | C46 | C50 | Fe4 | 70.0(5) | |
| C20 | C19 | Fe2 | 70.0(6) | C49 | C50 | Fe4 | 70.0(5) | |
| C20 | C19 | C18 | 107.2(9) | C49 | C50 | C46 | 110.0(8) | |
| C16 | C20 | Fe2 | 69.2(5) | C52 | C51 | Fe4 | 69.9(5) | |
| C19 | C20 | Fe2 | 69.6(6) | C55 | C51 | Fe4 | 69.0(6) | |
| C19 | C20 | C16 | 109.0(9) | C55 | C51 | C52 | 108.3(10) | |
| C22 | C21 | Fe2 | 69.6(6) | C51 | C52 | Fe4 | 69.4(5) | |
| C25 | C21 | Fe2 | 70.7(6) | C53 | C52 | Fe4 | 69.0(5) | |
| C25 | C21 | C22 | 109.0(10) | C53 | C52 | C51 | 107.0(10) | |
| C21 | C22 | Fe2 | 69.9(6) | C52 | C53 | Fe4 | 70.6(6) | |
| C23 | C22 | Fe2 | 69.2(6) | C52 | C53 | C54 | 109.2(9) | |
| C23 | C22 | C21 | 107.6(10) | C54 | C53 | Fe4 | 69.7(6) | |
| C22 | C23 | Fe2 | 70.3(6) | C53 | C54 | Fe4 | 69.5(6) | |
| C22 | C23 | C24 | 107.4(10) | C55 | C54 | Fe4 | 69.3(6) | |
| C24 | C23 | Fe2 | 69.9(6) | C55 | C54 | C53 | 107.3(10) | |
| C23 | C24 | Fe2 | 69.4(6) | C51 | C55 | Fe4 | 70.5(6) | |
| C23 | C24 | C25 | 107.8(10) | C51 | C55 | C54 | 108.2(9) | |
| C25 | C24 | Fe2 | 70.4(6) | C54 | C55 | Fe4 | 69.9(6) | |
| C21 | C25 | Fe2 | 70.1(6) | C47 | C58 | N4 | 113.3(7) | |
| C21 | C25 | C24 | 108.1(9) | O5 | C62 | C61 | 120.6(14) | |
| C24 | C25 | Fe2 | 68.9(6) | O5 | C62 | C63 | 122.0(13) | |
| N2 | C28 | C17 | 113.9(8) | C63 | C62 | C61 | 117.4(11) | |
| Br3 | Zn3 | Zn4 | 121.35(5) | O6 | C65 | C64 | 121.6(11) | |
| O3 | Zn3 | Br3 | 123.35(19) | O6 | C65 | C66 | 122.5(11) | |
| O3 | Zn3 | Zn4 | 43.34(18) | C66 | C65 | C64 | 116.0(10) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | N1 | C13 | C2 | -66.2(8) | Zn3 | N3 | C43 | C32 | -45.3(9) | |
| Zn2 | N2 | C28 | C17 | -53.9(9) | Zn4 | N4 | C58 | C47 | -70.0(8) | |
| Fe1 | C1 | C2 | C3 | -58.9(6) | Fe3 | C31 | C32 | C33 | -59.5(7) | |
| Fe1 | C1 | C2 | C13 | 121.5(9) | Fe3 | C31 | C32 | C43 | 120.6(9) | |
| Fe1 | C1 | C5 | C4 | 58.1(6) | Fe3 | C31 | C35 | C34 | 59.6(7) | |
| Fe1 | C2 | C3 | C4 | -59.7(6) | Fe3 | C32 | C33 | C34 | -60.5(7) | |
| Fe1 | C2 | C13 | N1 | 179.4(6) | Fe3 | C32 | C43 | N3 | -179.5(6) | |
| Fe1 | C3 | C4 | C5 | -60.1(6) | Fe3 | C33 | C34 | C35 | -58.9(7) | |
| Fe1 | C4 | C5 | C1 | -58.7(6) | Fe3 | C34 | C35 | C31 | -59.4(7) | |
| Fe1 | C6 | C7 | C8 | 58.9(7) | Fe3 | C36 | C37 | C38 | 60.5(7) | |
| Fe1 | C6 | C10 | C9 | -59.4(7) | Fe3 | C36 | C40 | C39 | -60.3(7) | |
| Fe1 | C7 | C8 | C9 | 59.7(6) | Fe3 | C37 | C38 | C39 | 59.5(8) | |
| Fe1 | C8 | C9 | C10 | 59.4(7) | Fe3 | C38 | C39 | C40 | 58.6(8) | |
| Fe1 | C9 | C10 | C6 | 59.9(7) | Fe3 | C39 | C40 | C36 | 60.1(7) | |
| Fe2 | C16 | C17 | C18 | -59.7(7) | Fe4 | C46 | C47 | C48 | -59.2(6) | |
| Fe2 | C16 | C17 | C28 | 118.5(10) | Fe4 | C46 | C47 | C58 | 120.6(9) | |
| Fe2 | C16 | C20 | C19 | 58.4(7) | Fe4 | C46 | C50 | C49 | 58.7(7) | |
| Fe2 | C17 | C18 | C19 | -59.4(7) | Fe4 | C47 | C48 | C49 | -59.4(6) | |
| Fe2 | C17 | C28 | N2 | -178.3(6) | Fe4 | C47 | C58 | N4 | 178.0(6) | |
| Fe2 | C18 | C19 | C20 | -59.8(7) | Fe4 | C48 | C49 | C50 | -59.4(6) | |
| Fe2 | C19 | C20 | C16 | -58.1(7) | Fe4 | C49 | C50 | C46 | -58.7(6) | |
| Fe2 | C21 | C22 | C23 | 59.1(7) | Fe4 | C51 | C52 | C53 | 59.0(6) | |
| Fe2 | C21 | C25 | C24 | -58.7(7) | Fe4 | C51 | C55 | C54 | -60.0(7) | |
| Fe2 | C22 | C23 | C24 | 60.3(7) | Fe4 | C52 | C53 | C54 | 59.3(7) | |
| Fe2 | C23 | C24 | C25 | 60.2(7) | Fe4 | C53 | C54 | C55 | 59.2(7) | |
| Fe2 | C24 | C25 | C21 | 59.4(7) | Fe4 | C54 | C55 | C51 | 60.3(7) | |
| Si1 | C1 | C2 | Fe1 | -126.0(7) | Si3 | C31 | C32 | Fe3 | -127.1(8) | |
| Si1 | C1 | C2 | C3 | 175.1(7) | Si3 | C31 | C32 | C33 | 173.4(7) | |
| Si1 | C1 | C2 | C13 | -4.5(14) | Si3 | C31 | C32 | C43 | -6.5(14) | |
| Si1 | C1 | C5 | Fe1 | 126.2(7) | Si3 | C31 | C35 | Fe3 | 127.6(8) | |
| Si1 | C1 | C5 | C4 | -175.7(6) | Si3 | C31 | C35 | C34 | -172.8(7) | |
| Si2 | C16 | C17 | Fe2 | -128.2(8) | Si4 | C46 | C47 | Fe4 | -126.5(8) | |
| Si2 | C16 | C17 | C18 | 172.1(7) | Si4 | C46 | C47 | C48 | 174.3(7) | |
| Si2 | C16 | C17 | C28 | -9.7(15) | Si4 | C46 | C47 | C58 | -5.9(14) | |
| Si2 | C16 | C20 | Fe2 | 128.7(7) | Si4 | C46 | C50 | Fe4 | 126.4(7) | |
| Si2 | C16 | C20 | C19 | -172.9(7) | Si4 | C46 | C50 | C49 | -174.9(7) | |
| O1 | Si1 | C1 | Fe1 | -113.1(6) | O3 | Si3 | C31 | Fe3 | -135.1(6) | |
| O1 | Si1 | C1 | C2 | -18.4(9) | O3 | Si3 | C31 | C32 | -41.6(9) | |
| O1 | Si1 | C1 | C5 | 155.4(7) | O3 | Si3 | C31 | C35 | 130.6(8) | |
| O2 | Si2 | C16 | Fe2 | -122.3(6) | O4 | Si4 | C46 | Fe4 | -109.3(7) | |
| O2 | Si2 | C16 | C17 | -27.1(10) | O4 | Si4 | C46 | C47 | -13.8(9) | |
| O2 | Si2 | C16 | C20 | 143.5(8) | O4 | Si4 | C46 | C50 | 159.7(7) | |
| C1 | Si1 | O1 | Zn1 | -43.3(5) | C31 | Si3 | O3 | Zn3 | -15.6(5) | |
| C1 | Si1 | O1 | Zn2 | 173.5(5) | C31 | Si3 | O3 | Zn4 | -159.1(6) | |
| C1 | C2 | C3 | Fe1 | 59.8(6) | C31 | C32 | C33 | Fe3 | 60.0(7) | |
| C1 | C2 | C3 | C4 | 0.1(10) | C31 | C32 | C33 | C34 | -0.5(11) | |
| C1 | C2 | C13 | N1 | 86.8(11) | C31 | C32 | C43 | N3 | 89.8(11) | |
| C2 | C1 | C5 | Fe1 | -58.7(6) | C32 | C31 | C35 | Fe3 | -58.9(6) | |
| C2 | C1 | C5 | C4 | -0.6(10) | C32 | C31 | C35 | C34 | 0.7(11) | |
| C2 | C3 | C4 | Fe1 | 59.7(6) | C32 | C33 | C34 | Fe3 | 59.8(7) | |
| C2 | C3 | C4 | C5 | -0.4(10) | C32 | C33 | C34 | C35 | 0.9(11) | |
| C3 | C2 | C13 | N1 | -92.8(10) | C33 | C32 | C43 | N3 | -90.1(11) | |
| C3 | C4 | C5 | Fe1 | 59.4(6) | C33 | C34 | C35 | Fe3 | 58.4(7) | |
| C3 | C4 | C5 | C1 | 0.7(10) | C33 | C34 | C35 | C31 | -1.0(12) | |
| C5 | C1 | C2 | Fe1 | 59.2(6) | C35 | C31 | C32 | Fe3 | 59.4(6) | |
| C5 | C1 | C2 | C3 | 0.3(10) | C35 | C31 | C32 | C33 | -0.1(11) | |
| C5 | C1 | C2 | C13 | -179.3(8) | C35 | C31 | C32 | C43 | 180.0(9) | |
| C6 | C7 | C8 | Fe1 | -59.2(7) | C36 | C37 | C38 | Fe3 | -60.4(7) | |
| C6 | C7 | C8 | C9 | 0.4(11) | C36 | C37 | C38 | C39 | -0.9(12) | |
| C7 | C6 | C10 | Fe1 | 59.1(7) | C37 | C36 | C40 | Fe3 | 58.4(7) | |
| C7 | C6 | C10 | C9 | -0.3(11) | C37 | C36 | C40 | C39 | -1.9(12) | |
| C7 | C8 | C9 | Fe1 | -60.0(7) | C37 | C38 | C39 | Fe3 | -58.9(8) | |
| C7 | C8 | C9 | C10 | -0.6(11) | C37 | C38 | C39 | C40 | -0.3(12) | |
| C8 | C9 | C10 | Fe1 | -59.4(7) | C38 | C39 | C40 | Fe3 | -58.8(8) | |
| C8 | C9 | C10 | C6 | 0.6(11) | C38 | C39 | C40 | C36 | 1.3(12) | |
| C10 | C6 | C7 | Fe1 | -58.9(7) | C40 | C36 | C37 | Fe3 | -58.8(7) | |
| C10 | C6 | C7 | C8 | -0.1(11) | C40 | C36 | C37 | C38 | 1.7(12) | |
| C11 | Si1 | O1 | Zn1 | 72.3(5) | C41 | Si3 | O3 | Zn3 | 100.9(5) | |
| C11 | Si1 | O1 | Zn2 | -70.9(6) | C41 | Si3 | O3 | Zn4 | -42.6(7) | |
| C11 | Si1 | C1 | Fe1 | 128.4(6) | C41 | Si3 | C31 | Fe3 | 105.8(7) | |
| C11 | Si1 | C1 | C2 | -137.0(8) | C41 | Si3 | C31 | C32 | -160.7(8) | |
| C11 | Si1 | C1 | C5 | 36.9(9) | C41 | Si3 | C31 | C35 | 11.5(10) | |
| C12 | Si1 | O1 | Zn1 | -167.0(4) | C42 | Si3 | O3 | Zn3 | -138.6(5) | |
| C12 | Si1 | O1 | Zn2 | 49.8(6) | C42 | Si3 | O3 | Zn4 | 77.9(7) | |
| C12 | Si1 | C1 | Fe1 | 7.0(8) | C42 | Si3 | C31 | Fe3 | -14.6(8) | |
| C12 | Si1 | C1 | C2 | 101.6(8) | C42 | Si3 | C31 | C32 | 79.0(9) | |
| C12 | Si1 | C1 | C5 | -84.5(8) | C42 | Si3 | C31 | C35 | -108.8(9) | |
| C13 | C2 | C3 | Fe1 | -120.5(8) | C43 | C32 | C33 | Fe3 | -120.1(9) | |
| C13 | C2 | C3 | C4 | 179.7(8) | C43 | C32 | C33 | C34 | 179.4(9) | |
| C14 | N1 | C13 | C2 | 57.3(10) | C44 | N3 | C43 | C32 | 75.5(9) | |
| C15 | N1 | C13 | C2 | 175.6(8) | C45 | N3 | C43 | C32 | -166.1(8) | |
| C16 | Si2 | O2 | Zn1 | -173.0(5) | C46 | Si4 | O4 | Zn3 | 169.3(5) | |
| C16 | Si2 | O2 | Zn2 | -30.7(5) | C46 | Si4 | O4 | Zn4 | -47.3(5) | |
| C16 | C17 | C18 | Fe2 | 59.9(7) | C46 | C47 | C48 | Fe4 | 59.7(6) | |
| C16 | C17 | C18 | C19 | 0.4(12) | C46 | C47 | C48 | C49 | 0.3(10) | |
| C16 | C17 | C28 | N2 | 91.9(12) | C46 | C47 | C58 | N4 | 85.5(11) | |
| C17 | C16 | C20 | Fe2 | -59.1(7) | C47 | C46 | C50 | Fe4 | -58.8(6) | |
| C17 | C16 | C20 | C19 | -0.7(11) | C47 | C46 | C50 | C49 | 0.0(10) | |
| C17 | C18 | C19 | Fe2 | 58.9(7) | C47 | C48 | C49 | Fe4 | 59.0(6) | |
| C17 | C18 | C19 | C20 | -0.9(11) | C47 | C48 | C49 | C50 | -0.3(10) | |
| C18 | C17 | C28 | N2 | -90.2(11) | C48 | C47 | C58 | N4 | -94.8(10) | |
| C18 | C19 | C20 | Fe2 | 59.1(7) | C48 | C49 | C50 | Fe4 | 59.0(6) | |
| C18 | C19 | C20 | C16 | 1.0(11) | C48 | C49 | C50 | C46 | 0.2(11) | |
| C20 | C16 | C17 | Fe2 | 59.9(7) | C50 | C46 | C47 | Fe4 | 59.0(6) | |
| C20 | C16 | C17 | C18 | 0.2(11) | C50 | C46 | C47 | C48 | -0.2(10) | |
| C20 | C16 | C17 | C28 | 178.4(9) | C50 | C46 | C47 | C58 | 179.6(8) | |
| C21 | C22 | C23 | Fe2 | -59.6(7) | C51 | C52 | C53 | Fe4 | -59.2(6) | |
| C21 | C22 | C23 | C24 | 0.7(12) | C51 | C52 | C53 | C54 | 0.0(11) | |
| C22 | C21 | C25 | Fe2 | 59.3(7) | C52 | C51 | C55 | Fe4 | 59.0(7) | |
| C22 | C21 | C25 | C24 | 0.6(12) | C52 | C51 | C55 | C54 | -0.9(11) | |
| C22 | C23 | C24 | Fe2 | -60.5(7) | C52 | C53 | C54 | Fe4 | -59.8(7) | |
| C22 | C23 | C24 | C25 | -0.3(12) | C52 | C53 | C54 | C55 | -0.6(11) | |
| C23 | C24 | C25 | Fe2 | -59.6(7) | C53 | C54 | C55 | Fe4 | -59.4(7) | |
| C23 | C24 | C25 | C21 | -0.2(12) | C53 | C54 | C55 | C51 | 0.9(11) | |
| C25 | C21 | C22 | Fe2 | -59.9(7) | C55 | C51 | C52 | Fe4 | -58.4(7) | |
| C25 | C21 | C22 | C23 | -0.8(12) | C55 | C51 | C52 | C53 | 0.6(11) | |
| C26 | Si2 | O2 | Zn1 | -57.1(7) | C56 | Si4 | O4 | Zn3 | 45.8(6) | |
| C26 | Si2 | O2 | Zn2 | 85.2(5) | C56 | Si4 | O4 | Zn4 | -170.8(4) | |
| C26 | Si2 | C16 | Fe2 | 118.9(7) | C56 | Si4 | C46 | Fe4 | 10.6(9) | |
| C26 | Si2 | C16 | C17 | -145.9(9) | C56 | Si4 | C46 | C47 | 106.1(9) | |
| C26 | Si2 | C16 | C20 | 24.7(10) | C56 | Si4 | C46 | C50 | -80.3(9) | |
| C27 | Si2 | O2 | Zn1 | 63.2(7) | C57 | Si4 | O4 | Zn3 | -74.8(6) | |
| C27 | Si2 | O2 | Zn2 | -154.5(4) | C57 | Si4 | O4 | Zn4 | 68.6(5) | |
| C27 | Si2 | C16 | Fe2 | -1.6(9) | C57 | Si4 | C46 | Fe4 | 131.5(7) | |
| C27 | Si2 | C16 | C17 | 93.6(9) | C57 | Si4 | C46 | C47 | -133.0(9) | |
| C27 | Si2 | C16 | C20 | -95.8(9) | C57 | Si4 | C46 | C50 | 40.5(9) | |
| C28 | C17 | C18 | Fe2 | -118.4(10) | C58 | C47 | C48 | Fe4 | -120.1(8) | |
| C28 | C17 | C18 | C19 | -177.9(9) | C58 | C47 | C48 | C49 | -179.5(8) | |
| C29 | N2 | C28 | C17 | 67.0(10) | C59 | N4 | C58 | C47 | 55.8(10) | |
| C30 | N2 | C28 | C17 | -174.2(8) | C60 | N4 | C58 | C47 | 173.9(8) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H3 | 8653 | 5493 | 10031 | 30 |
| H4 | 7696 | 4086 | 10596 | 33 |
| H5 | 7226 | 2385 | 9919 | 31 |
| H6 | 9837 | 1421 | 9335 | 39 |
| H7 | 10528 | 3402 | 9696 | 41 |
| H8 | 10059 | 3804 | 10724 | 39 |
| H9 | 9093 | 2062 | 11007 | 44 |
| H10 | 8949 | 613 | 10144 | 46 |
| H11A | 6266 | 2534 | 8663 | 42 |
| H11B | 6496 | 1226 | 8944 | 42 |
| H11C | 6428 | 1379 | 8249 | 42 |
| H12A | 8147 | 208 | 8278 | 42 |
| H12B | 8334 | 315 | 8968 | 42 |
| H12C | 8955 | 947 | 8521 | 42 |
| H13A | 9217 | 4214 | 8609 | 29 |
| H13B | 9446 | 5323 | 9043 | 29 |
| H14A | 7830 | 7330 | 8556 | 43 |
| H14B | 8531 | 7109 | 9064 | 43 |
| H14C | 7668 | 6351 | 9062 | 43 |
| H15A | 9321 | 5700 | 7814 | 46 |
| H15B | 9493 | 6781 | 8277 | 46 |
| H15C | 8739 | 6900 | 7798 | 46 |
| H18 | 9275 | 2260 | 5376 | 37 |
| H19 | 8064 | 2899 | 4688 | 39 |
| H20 | 7195 | 4468 | 5219 | 34 |
| H21 | 8799 | 7172 | 5380 | 38 |
| H22 | 10055 | 6138 | 5879 | 43 |
| H23 | 10588 | 4512 | 5188 | 48 |
| H24 | 9669 | 4595 | 4260 | 52 |
| H25 | 8568 | 6259 | 4391 | 49 |
| H26A | 6241 | 4423 | 6330 | 54 |
| H26B | 6308 | 5735 | 6020 | 54 |
| H26C | 6163 | 5654 | 6707 | 54 |
| H27A | 7717 | 7319 | 6870 | 57 |
| H27B | 7827 | 7295 | 6178 | 57 |
| H27C | 8592 | 6896 | 6609 | 57 |
| H28A | 9982 | 3261 | 6343 | 36 |
| H28B | 9449 | 4250 | 6690 | 36 |
| H29A | 9155 | 606 | 6962 | 55 |
| H29B | 9859 | 1108 | 6540 | 55 |
| H29C | 8887 | 1152 | 6334 | 55 |
| H30A | 9726 | 3373 | 7635 | 46 |
| H30B | 10389 | 2563 | 7293 | 46 |
| H30C | 9732 | 1910 | 7706 | 46 |
| H33 | 4137 | 1368 | 5465 | 37 |
| H34 | 2838 | 1883 | 4843 | 39 |
| H35 | 2202 | 3790 | 5247 | 38 |
| H36 | 4894 | 5690 | 5498 | 49 |
| H37 | 5592 | 3718 | 5180 | 49 |
| H38 | 4802 | 2952 | 4268 | 51 |
| H39 | 3604 | 4414 | 4045 | 51 |
| H40 | 3631 | 6087 | 4819 | 51 |
| H41A | 1412 | 4782 | 6287 | 58 |
| H41B | 1729 | 5814 | 5848 | 58 |
| H41C | 1606 | 6142 | 6521 | 58 |
| H42A | 3378 | 7076 | 6631 | 54 |
| H42B | 3529 | 6755 | 5960 | 54 |
| H42C | 4153 | 6223 | 6462 | 54 |
| H43A | 5049 | 2600 | 6296 | 34 |
| H43B | 4640 | 3810 | 6564 | 34 |
| H44A | 4241 | 427 | 7204 | 54 |
| H44B | 4941 | 715 | 6737 | 54 |
| H44C | 3969 | 671 | 6534 | 54 |
| H45A | 4825 | 3424 | 7573 | 50 |
| H45B | 5462 | 2386 | 7365 | 50 |
| H45C | 4751 | 2052 | 7817 | 50 |
| H48 | 3679 | 5600 | 9982 | 31 |
| H49 | 2755 | 4186 | 10579 | 36 |
| H50 | 2278 | 2440 | 9923 | 32 |
| H51 | 4836 | 1464 | 9293 | 40 |
| H52 | 5546 | 3490 | 9577 | 39 |
| H53 | 5166 | 3965 | 10617 | 41 |
| H54 | 4232 | 2263 | 10980 | 41 |
| H55 | 4009 | 734 | 10151 | 44 |
| H56A | 3030 | 170 | 8330 | 44 |
| H56B | 3320 | 394 | 8998 | 44 |
| H56C | 3887 | 889 | 8484 | 44 |
| H57A | 1262 | 2681 | 8650 | 45 |
| H57B | 1453 | 1371 | 8942 | 45 |
| H57C | 1388 | 1501 | 8246 | 45 |
| H58A | 4227 | 4289 | 8571 | 30 |
| H58B | 4432 | 5428 | 8994 | 30 |
| H59A | 2743 | 7299 | 8483 | 43 |
| H59B | 3448 | 7151 | 8994 | 43 |
| H59C | 2617 | 6322 | 8995 | 43 |
| H60A | 4324 | 5776 | 7775 | 47 |
| H60B | 4456 | 6863 | 8240 | 47 |
| H60C | 3721 | 6953 | 7746 | 47 |
| H61A | 8303 | 4389 | 2259 | 86 |
| H61B | 8449 | 2988 | 2076 | 86 |
| H61C | 8744 | 4076 | 1659 | 86 |
| H63A | 9423 | 2442 | 2958 | 77 |
| H63B | 9190 | 3754 | 3224 | 77 |
| H63C | 10153 | 3398 | 3133 | 77 |
| H64A | 4487 | 2287 | 2795 | 57 |
| H64B | 4265 | 3531 | 3129 | 57 |
| H64C | 5198 | 3308 | 2911 | 57 |
| H66A | 3165 | 4388 | 2322 | 70 |
| H66B | 3210 | 2964 | 2152 | 70 |
| H66C | 3373 | 3992 | 1669 | 70 |
Experimental
Single crystals of C33H50Br2Fe2N2O3Si2Zn2 [mo_B0280_0m_4] were []. A suitable crystal was selected and [] on a Bruker SMART APEX2 area detector diffractometer. The crystal was kept at 99.98 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_B0280_0m_4]
Crystal Data for C33H50Br2Fe2N2O3Si2Zn2 (M =981.19 g/mol): monoclinic, space group P21 (no. 4), a = 15.9023(13) Å, b = 10.8845(9) Å, c = 22.8822(19) Å, β = 91.977(3)°, V = 3958.3(6) Å3, Z = 4, T = 99.98 K, μ(MoKα) = 4.029 mm-1, Dcalc = 1.646 g/cm3, 24737 reflections measured (4.144° ≤ 2Θ ≤ 55.996°), 24737 unique (Rint = ?, Rsigma = 0.0434) which were used in all calculations. The final R1 was 0.0433 (I > 2σ(I)) and wR2 was 0.1062 (all data).
Refinement model description
Number of restraints - 1, number of constraints - unknown.
Details:
1. Twinned data refinement
Scales: 0.7753(6) 0.2247(6)
2. 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
3.a Secondary CH2 refined with riding coordinates:
C13(H13A,H13B), C28(H28A,H28B), C43(H43A,H43B), C58(H58A,H58B)
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), C18(H18),
C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C33(H33),
C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
H15C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
H30B,H30C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
C45(H45A,H45B,H45C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,
H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,
H64B,H64C), C66(H66A,H66B,H66C)
This report has been created with Olex2, compiled on 2016.11.07 svn.r3352 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.