| Identification code | mo_B0433_0m |
| Empirical formula | C33.82H53.3Cl2Fe2N2O3Si2Zn2 |
| Formula weight | 905.47 |
| Temperature/K | 100.01 |
| Crystal system | monoclinic |
| Space group | P21 |
| a/Å | 13.9663(10) |
| b/Å | 15.8280(11) |
| c/Å | 18.8751(13) |
| α/° | 90 |
| β/° | 105.280(3) |
| γ/° | 90 |
| Volume/Å3 | 4025.0(5) |
| Z | 4 |
| ρcalcg/cm3 | 1.494 |
| μ/mm‑1 | 2.110 |
| F(000) | 1873.0 |
| Crystal size/mm3 | 0.617 × 0.211 × 0.076 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.934 to 55.998 |
| Index ranges | -18 ≤ h ≤ 18, -20 ≤ k ≤ 20, -24 ≤ l ≤ 24 |
| Reflections collected | 71783 |
| Independent reflections | 19405 [Rint = 0.0251, Rsigma = 0.0249] |
| Data/restraints/parameters | 19405/1/906 |
| Goodness-of-fit on F2 | 1.028 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0217, wR2 = 0.0531 |
| Final R indexes [all data] | R1 = 0.0233, wR2 = 0.0538 |
| Largest diff. peak/hole / e Å-3 | 0.62/-0.35 |
| Flack parameter | -0.001(3) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Zn1 | 4620.2(2) | 4969.6(2) | 6472.3(2) | 17.01(7) |
| Zn2 | 4511.6(2) | 3637.4(2) | 5395.1(2) | 19.22(7) |
| Fe1 | 1563.2(3) | 4826.9(3) | 7406.5(2) | 20.47(9) |
| Fe2 | 7838.5(3) | 6566.8(3) | 6819.5(2) | 18.84(8) |
| Cl1 | 4674.0(6) | 2289.3(5) | 5753.7(4) | 27.60(16) |
| Cl2 | 4302.7(6) | 3858.2(4) | 4201.8(4) | 24.43(15) |
| Si1 | 2432.2(6) | 4180.8(6) | 5886.8(4) | 23.05(17) |
| Si2 | 6697.3(6) | 4622.2(5) | 6074.9(4) | 20.58(16) |
| O1 | 3577.7(16) | 4271.3(13) | 5836.4(11) | 23.4(4) |
| O2 | 5538.6(15) | 4386.0(13) | 6016.0(11) | 20.9(4) |
| N1 | 4802.8(18) | 4574.5(15) | 7540.0(13) | 19.1(5) |
| N2 | 4550.9(17) | 6221.0(15) | 6187.2(13) | 19.4(5) |
| C1 | 2363(2) | 4931.6(18) | 6639.3(15) | 19.6(5) |
| C2 | 3013(2) | 4916.7(18) | 7376.7(15) | 19.6(5) |
| C3 | 2756(2) | 5605(2) | 7781.0(17) | 25.2(6) |
| C4 | 1969(2) | 6063(2) | 7308.3(18) | 27.6(6) |
| C5 | 1726(2) | 5651.2(19) | 6611.7(17) | 24.2(6) |
| C6 | 549(3) | 3873(2) | 7099(2) | 34.9(8) |
| C7 | 1304(3) | 3639(3) | 7716(3) | 58.9(14) |
| C8 | 1292(4) | 4218(5) | 8278(2) | 71.1(19) |
| C9 | 540(4) | 4809(3) | 8006(3) | 59.5(14) |
| C10 | 88(3) | 4594(2) | 7281(2) | 36.0(8) |
| C11 | 2193(3) | 3052(2) | 6087(2) | 35.0(8) |
| C12 | 1516(3) | 4509(3) | 5030.9(18) | 39.1(9) |
| C13 | 3822(2) | 4281.1(19) | 7650.0(16) | 20.9(6) |
| C14 | 5231(2) | 5233.1(19) | 8087.4(15) | 23.5(6) |
| C15 | 5488(2) | 3836.1(19) | 7667.3(18) | 25.2(6) |
| C16 | 6972(2) | 5502.4(18) | 6765.2(15) | 18.4(5) |
| C17 | 6394(2) | 6262.3(18) | 6725.7(15) | 18.4(5) |
| C18 | 6784(2) | 6750.2(19) | 7376.2(16) | 22.3(6) |
| C19 | 7597(2) | 6304(2) | 7822.0(16) | 24.0(6) |
| C20 | 7721(2) | 5537.3(19) | 7455.2(16) | 22.2(6) |
| C21 | 7895(3) | 7108(2) | 5847.8(19) | 35.3(8) |
| C22 | 8059(2) | 7727(2) | 6409(2) | 31.6(7) |
| C23 | 8908(2) | 7489(2) | 6966(2) | 29.3(7) |
| C24 | 9280(2) | 6720(2) | 6755(2) | 29.7(7) |
| C25 | 8652(3) | 6483(2) | 6062(2) | 33.9(8) |
| C26 | 7519(3) | 3703(2) | 6426(2) | 35.4(8) |
| C27 | 6835(3) | 4914(2) | 5153.2(18) | 33.5(7) |
| C28 | 5540(2) | 6507.4(18) | 6090.9(16) | 20.3(5) |
| C29 | 4245(2) | 6790.4(19) | 6715.6(17) | 24.9(6) |
| C30 | 3812(2) | 6297(2) | 5459.7(17) | 27.4(7) |
| Zn3 | 4889.9(2) | 5146.8(2) | 1457.0(2) | 15.68(6) |
| Zn4 | 4399.4(2) | 3538.6(2) | 728.2(2) | 17.61(7) |
| Fe3 | 2196.9(3) | 6110.8(3) | 2578.1(2) | 18.00(8) |
| Fe4 | 8087.1(3) | 6181.8(3) | 1004.1(2) | 20.40(8) |
| Cl3 | 4609.8(6) | 2277.3(5) | 1251.1(4) | 26.86(16) |
| Cl4 | 3799.5(6) | 3638.4(5) | -489.6(4) | 25.74(14) |
| Si3 | 2609.8(6) | 4638.8(5) | 1235.6(4) | 19.19(15) |
| Si4 | 6752.8(6) | 4218.3(5) | 1046.9(4) | 18.81(15) |
| O3 | 3722.5(15) | 4414.2(12) | 1177.4(11) | 20.2(4) |
| O4 | 5604.6(15) | 4252.6(13) | 1085.5(11) | 19.8(4) |
| N3 | 5236.7(18) | 5232.2(16) | 2571.8(12) | 19.2(5) |
| N4 | 4843.0(17) | 6168.4(15) | 787.9(12) | 17.8(4) |
| C31 | 2761(2) | 5667.3(18) | 1740.7(15) | 18.5(5) |
| C32 | 3541(2) | 5878.1(18) | 2391.3(15) | 18.3(5) |
| C33 | 3453(2) | 6751.2(19) | 2562.2(16) | 21.0(6) |
| C34 | 2627(2) | 7091.9(18) | 2026.3(16) | 22.3(6) |
| C35 | 2204(2) | 6435.2(18) | 1526.2(16) | 21.8(6) |
| C36 | 1356(3) | 5189(2) | 2898(2) | 32.7(7) |
| C37 | 2154(3) | 5429(2) | 3492.0(18) | 29.9(7) |
| C38 | 2069(2) | 6306(2) | 3617.1(17) | 28.6(7) |
| C39 | 1211(2) | 6608(2) | 3097.1(18) | 29.1(7) |
| C40 | 767(2) | 5925(2) | 2649.6(19) | 30.0(7) |
| C41 | 1739(2) | 4792(2) | 310.7(18) | 31.1(7) |
| C42 | 2140(3) | 3756(2) | 1696.2(19) | 29.6(7) |
| C43 | 4293(2) | 5269.1(18) | 2821.9(15) | 19.8(5) |
| C44 | 5881(2) | 5962(2) | 2883.6(16) | 26.7(6) |
| C45 | 5769(2) | 4439(2) | 2862.6(17) | 27.4(7) |
| C46 | 7233(2) | 5293.6(17) | 1362.8(15) | 17.9(5) |
| C47 | 6700(2) | 6082.4(18) | 1146.3(15) | 18.1(5) |
| C48 | 7238(2) | 6752.2(19) | 1584.1(16) | 21.9(6) |
| C49 | 8095(2) | 6395.7(19) | 2073.9(17) | 24.8(6) |
| C50 | 8096(2) | 5512.2(19) | 1941.3(16) | 22.5(6) |
| C51 | 7910(3) | 6505(2) | -73.4(19) | 33.6(7) |
| C52 | 8423(3) | 7149(2) | 396(2) | 35.4(8) |
| C53 | 9304(3) | 6797(2) | 855(2) | 36.5(8) |
| C54 | 9334(2) | 5924(2) | 666(2) | 33.0(7) |
| C55 | 8473(3) | 5750(2) | 92.4(19) | 31.2(7) |
| C56 | 6807(3) | 3955(2) | 97.7(18) | 31.3(7) |
| C57 | 7489(3) | 3410(2) | 1683(2) | 31.8(7) |
| C58 | 5777(2) | 6178.9(18) | 529.4(15) | 18.5(5) |
| C59 | 3988(2) | 6089(2) | 124.4(16) | 24.6(6) |
| C60 | 4743(2) | 6986.0(18) | 1149.2(18) | 23.7(6) |
| O5 | -1073(3) | 4100(4) | 4426(2) | 92.7(15) |
| C61 | -1009(7) | 5595(6) | 4113(5) | 115(3) |
| C62 | -997(5) | 4638(7) | 3842(3) | 114(3) |
| C63 | -1045(8) | 3222(6) | 4235(5) | 120(3) |
| C64 | -1053(8) | 2718(7) | 4900(5) | 133(4) |
| O6 | -897(3) | 2822(3) | -40(2) | 34.6(11) |
| C65 | -793(10) | 1786(6) | 890(5) | 82(3) |
| C66 | -347(8) | 2579(6) | 683(6) | 42(2) |
| C67 | -499(9) | 3554(7) | -231(7) | 31.0(19) |
| C68 | -1083(5) | 3825(4) | -1011(3) | 40.3(15) |
| O7 | -395(7) | 3703(7) | 987(6) | 68(3) |
| C69 | -440(20) | 2238(16) | 719(17) | 81(8) |
| C70 | -485(9) | 3167(10) | 512(10) | 57(4) |
| C71 | -731(18) | 3450(20) | -347(18) | 71(11) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Zn1 | 19.24(15) | 16.10(15) | 16.83(14) | -0.99(12) | 6.76(11) | -1.53(12) |
| Zn2 | 23.84(17) | 17.56(15) | 17.98(14) | -2.69(12) | 8.52(12) | -3.15(13) |
| Fe1 | 18.3(2) | 24.3(2) | 20.28(18) | 0.16(16) | 7.65(15) | 0.75(16) |
| Fe2 | 16.80(19) | 17.98(19) | 22.01(19) | 1.70(15) | 5.61(15) | -1.27(15) |
| Cl1 | 40.4(4) | 20.5(3) | 20.3(3) | 3.0(3) | 5.2(3) | -3.5(3) |
| Cl2 | 31.8(4) | 22.2(3) | 19.6(3) | 3.5(3) | 7.3(3) | -1.1(3) |
| Si1 | 21.6(4) | 28.7(4) | 20.7(4) | -5.9(3) | 8.8(3) | -6.7(3) |
| Si2 | 21.1(4) | 18.9(4) | 24.6(4) | -2.9(3) | 11.0(3) | -2.0(3) |
| O1 | 21.8(10) | 25.8(11) | 25.1(10) | -9.3(9) | 10.6(8) | -6.0(9) |
| O2 | 21.4(10) | 20.4(10) | 23.2(10) | -5.9(8) | 9.6(8) | -3.3(8) |
| N1 | 18.8(12) | 18.0(11) | 21.2(11) | 1.3(9) | 6.6(9) | 1.5(9) |
| N2 | 17.4(11) | 19.0(11) | 20.5(11) | 2.3(9) | 2.6(9) | -1.0(9) |
| C1 | 19.5(13) | 20.0(13) | 20.4(12) | -1.0(11) | 7.1(10) | -4.0(11) |
| C2 | 19.2(13) | 21.0(13) | 20.0(12) | -1.5(11) | 7.5(10) | -1.0(11) |
| C3 | 23.5(15) | 29.1(16) | 24.5(14) | -8.4(12) | 9.0(12) | -1.0(12) |
| C4 | 25.5(15) | 20.9(14) | 39.2(17) | -5.4(13) | 13.5(13) | -0.3(12) |
| C5 | 22.8(15) | 22.6(14) | 27.7(15) | 4.7(12) | 7.8(12) | 0.5(12) |
| C6 | 33.4(18) | 31.3(17) | 45.6(19) | -6.9(15) | 20.1(16) | -9.4(14) |
| C7 | 29(2) | 44(2) | 108(4) | 48(3) | 27(2) | 9.9(18) |
| C8 | 46(3) | 133(5) | 31(2) | 28(3) | 3.6(18) | -40(3) |
| C9 | 57(3) | 76(3) | 65(3) | -36(3) | 49(2) | -32(3) |
| C10 | 20.4(16) | 32.3(17) | 57(2) | 9.6(16) | 14.0(15) | 1.6(13) |
| C11 | 37.8(19) | 28.6(17) | 46(2) | -14.2(15) | 24.1(16) | -13.6(15) |
| C12 | 29.2(18) | 68(3) | 20.0(15) | -3.5(16) | 5.9(13) | -12.1(17) |
| C13 | 20.5(14) | 23.8(14) | 19.8(13) | 3.5(11) | 7.5(11) | -0.9(11) |
| C14 | 25.4(15) | 25.2(15) | 19.4(13) | -0.6(11) | 4.9(11) | -1.8(12) |
| C15 | 22.9(15) | 22.6(14) | 31.8(15) | 7.0(12) | 9.9(12) | 4.9(12) |
| C16 | 17.5(13) | 18.5(13) | 19.4(13) | 2.3(10) | 5.3(10) | 0(1) |
| C17 | 17.7(13) | 18.0(13) | 20.2(13) | 1.7(10) | 6.2(10) | -1.7(10) |
| C18 | 21.2(14) | 22.3(14) | 25.0(14) | -2.8(11) | 9.1(11) | -1.7(11) |
| C19 | 21.7(14) | 28.3(15) | 21.8(13) | -2.1(11) | 5.7(11) | -6.3(12) |
| C20 | 20.2(14) | 24.2(14) | 21.6(14) | 6.5(11) | 4.4(11) | 1.0(11) |
| C21 | 29.0(18) | 48(2) | 28.7(16) | 13.5(15) | 6.6(13) | -11.9(16) |
| C22 | 25.8(16) | 24.9(15) | 47(2) | 14.3(14) | 14.1(14) | 0.6(13) |
| C23 | 23.3(16) | 24.5(15) | 40.2(18) | 0.7(13) | 8.5(13) | -7.9(12) |
| C24 | 21.4(15) | 26.3(16) | 43.4(19) | 5.6(14) | 12.1(14) | -0.5(12) |
| C25 | 37.1(19) | 33.2(17) | 40.8(18) | -4.9(15) | 26.6(16) | -10.8(15) |
| C26 | 28.2(17) | 25.3(16) | 55(2) | -6.9(15) | 14.5(15) | 1.5(14) |
| C27 | 38.3(19) | 39.2(19) | 28.6(15) | -9.6(14) | 18.9(14) | -12.7(15) |
| C28 | 17.9(13) | 19.9(13) | 23.5(13) | 4.7(11) | 6.2(11) | -0.9(11) |
| C29 | 23.3(15) | 21.7(14) | 31.5(16) | 1.7(12) | 10.1(12) | 2.8(11) |
| C30 | 21.7(15) | 32.5(17) | 24.3(14) | 8.4(12) | -0.3(12) | -2.5(12) |
| Zn3 | 17.58(15) | 14.53(14) | 15.36(14) | 0.19(11) | 5.08(11) | -0.29(11) |
| Zn4 | 21.38(16) | 14.96(14) | 17.21(14) | -1.20(12) | 6.36(12) | -1.72(12) |
| Fe3 | 17.31(19) | 18.35(18) | 19.01(18) | 1.52(15) | 5.94(15) | 1.65(15) |
| Fe4 | 16.18(19) | 19.21(19) | 26.5(2) | 2.79(16) | 6.92(15) | -0.09(16) |
| Cl3 | 40.1(4) | 18.3(3) | 21.5(3) | 3.4(3) | 7.1(3) | -0.9(3) |
| Cl4 | 35.1(4) | 24.5(3) | 16.9(3) | -0.1(3) | 5.6(3) | 0.1(3) |
| Si3 | 17.8(4) | 19.2(4) | 21.1(4) | -2.3(3) | 6.0(3) | -1.8(3) |
| Si4 | 18.4(4) | 16.2(3) | 22.3(4) | -1.0(3) | 6.4(3) | 1.1(3) |
| O3 | 20.7(10) | 17.9(10) | 23.4(10) | -3.7(8) | 8.6(8) | -3.4(8) |
| O4 | 20.5(10) | 16.5(9) | 24.2(10) | -2.2(8) | 9.2(8) | -2.2(8) |
| N3 | 17.6(11) | 23.7(12) | 16.6(10) | 1.3(9) | 5.0(9) | 2.2(9) |
| N4 | 16.5(11) | 17.3(11) | 19.8(11) | 2.5(9) | 5.1(9) | 1.5(9) |
| C31 | 18.2(13) | 20.4(13) | 17.8(12) | 1.7(10) | 6.6(10) | -0.2(11) |
| C32 | 19.0(13) | 19.9(13) | 17.7(12) | 1.3(10) | 8.2(10) | -1(1) |
| C33 | 22.0(14) | 22.4(14) | 20.2(13) | -0.2(11) | 8.5(11) | -3.5(11) |
| C34 | 28.5(16) | 17.3(13) | 23.2(14) | 2.1(11) | 10.5(12) | 1.7(12) |
| C35 | 26.0(15) | 20.0(13) | 19.7(13) | 4.1(11) | 6.6(11) | 1.4(11) |
| C36 | 38.3(19) | 26.3(16) | 42.0(18) | -1.2(14) | 25.8(15) | -5.4(14) |
| C37 | 29.0(17) | 36.0(17) | 29.9(16) | 12.3(14) | 16.9(13) | 8.4(14) |
| C38 | 28.5(16) | 37.1(18) | 22.0(14) | 0.3(13) | 10.1(12) | -1.5(14) |
| C39 | 27.5(16) | 29.3(16) | 34.7(16) | 2.9(14) | 15.3(13) | 7.5(13) |
| C40 | 18.3(14) | 40.3(19) | 32.8(16) | 1.9(14) | 9.0(12) | -2.1(13) |
| C41 | 23.9(16) | 39.6(18) | 27.0(15) | -8.3(14) | 1.8(12) | 2.1(14) |
| C42 | 32.3(17) | 22.9(15) | 39.3(18) | -3.4(13) | 19.5(14) | -6.7(13) |
| C43 | 19.2(13) | 23.9(14) | 17.6(12) | 2.3(11) | 7.2(10) | 1.7(11) |
| C44 | 23.1(15) | 35.4(17) | 20.6(14) | -7.8(12) | 3.6(11) | -3.9(13) |
| C45 | 27.3(16) | 33.9(17) | 21.9(14) | 8.0(12) | 7.9(12) | 12.3(13) |
| C46 | 19.0(13) | 17.7(13) | 18.0(12) | 1.2(10) | 6.3(10) | 1.4(10) |
| C47 | 18.3(13) | 18.8(13) | 18.9(12) | 1.2(11) | 8(1) | -0.7(11) |
| C48 | 20.1(14) | 19.0(13) | 26.8(14) | -1.6(11) | 6.3(11) | -1.2(11) |
| C49 | 21.9(15) | 23.9(15) | 26.1(14) | -2.3(12) | 2.1(12) | -3.2(11) |
| C50 | 21.2(14) | 22.1(14) | 23.2(14) | 1.9(11) | 4.3(11) | -0.3(11) |
| C51 | 26.1(17) | 47(2) | 32.2(17) | 12.3(15) | 15.3(13) | 1.9(15) |
| C52 | 33.4(18) | 27.7(16) | 54(2) | 13.5(16) | 26.9(16) | 1.2(14) |
| C53 | 26.2(18) | 37.3(19) | 49(2) | 5.2(16) | 15.3(15) | -7.8(14) |
| C54 | 20.2(15) | 36.7(18) | 47(2) | 8.4(15) | 18.3(14) | 5.1(13) |
| C55 | 31.3(18) | 33.7(17) | 34.9(17) | 0.5(14) | 19.9(14) | -1.0(14) |
| C56 | 28.4(17) | 37.1(18) | 32.0(16) | -12.6(14) | 14.4(14) | -3.3(14) |
| C57 | 31.1(17) | 21.8(15) | 41.4(18) | 4.7(13) | 7.8(14) | 5.7(13) |
| C58 | 17.7(13) | 19.2(12) | 19.2(12) | 3.0(11) | 6(1) | 1.7(11) |
| C59 | 20.5(14) | 29.2(15) | 22.6(14) | 7.3(12) | 3.3(11) | 0.6(12) |
| C60 | 26.6(16) | 16.1(13) | 32.3(16) | 3.4(12) | 14.6(13) | 2.8(11) |
| O5 | 61(3) | 150(5) | 73(3) | 10(3) | 27(2) | -6(3) |
| C61 | 140(7) | 124(7) | 95(5) | 36(5) | 55(5) | 47(6) |
| C62 | 67(4) | 225(11) | 45(3) | 20(5) | 5(3) | -14(5) |
| C63 | 161(8) | 110(6) | 97(6) | -50(5) | 52(6) | -45(6) |
| C64 | 180(10) | 147(8) | 95(6) | -21(6) | 76(6) | -43(7) |
| O6 | 30(2) | 33(2) | 41(2) | -9.7(18) | 11.3(17) | -6.0(17) |
| C65 | 155(11) | 43(5) | 54(5) | 1(4) | 37(6) | -9(6) |
| C66 | 46(4) | 42(6) | 37(4) | -9(4) | 10(3) | -8(4) |
| C67 | 19(5) | 33(4) | 39(4) | -12(3) | 5(4) | 1(3) |
| C68 | 42(3) | 42(3) | 41(3) | -3(3) | 18(3) | -2(3) |
| O7 | 40(5) | 70(7) | 95(8) | -44(6) | 19(5) | -12(5) |
| C69 | 104(17) | 60(17) | 91(16) | -28(15) | 48(13) | -27(15) |
| C70 | 24(6) | 44(8) | 105(12) | -35(9) | 18(6) | -7(5) |
| C71 | 16(10) | 100(20) | 87(18) | -59(14) | 2(9) | 2(10) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Zn1 | Zn2 | 2.9052(5) | Zn4 | Cl4 | 2.2350(7) | |
| Zn1 | O1 | 1.965(2) | Zn4 | O3 | 1.989(2) | |
| Zn1 | O2 | 1.955(2) | Zn4 | O4 | 1.992(2) | |
| Zn1 | N1 | 2.061(2) | Fe3 | C31 | 2.066(3) | |
| Zn1 | N2 | 2.048(2) | Fe3 | C32 | 2.033(3) | |
| Zn2 | Cl1 | 2.2320(8) | Fe3 | C33 | 2.033(3) | |
| Zn2 | Cl2 | 2.2213(8) | Fe3 | C34 | 2.046(3) | |
| Zn2 | O1 | 1.994(2) | Fe3 | C35 | 2.053(3) | |
| Zn2 | O2 | 1.987(2) | Fe3 | C36 | 2.061(3) | |
| Fe1 | C1 | 2.056(3) | Fe3 | C37 | 2.049(3) | |
| Fe1 | C2 | 2.045(3) | Fe3 | C38 | 2.039(3) | |
| Fe1 | C3 | 2.042(3) | Fe3 | C39 | 2.046(3) | |
| Fe1 | C4 | 2.059(3) | Fe3 | C40 | 2.058(3) | |
| Fe1 | C5 | 2.046(3) | Fe4 | C46 | 2.070(3) | |
| Fe1 | C6 | 2.047(3) | Fe4 | C47 | 2.030(3) | |
| Fe1 | C7 | 2.030(4) | Fe4 | C48 | 2.026(3) | |
| Fe1 | C8 | 2.026(4) | Fe4 | C49 | 2.045(3) | |
| Fe1 | C9 | 2.043(4) | Fe4 | C50 | 2.059(3) | |
| Fe1 | C10 | 2.045(3) | Fe4 | C51 | 2.048(3) | |
| Fe2 | C16 | 2.061(3) | Fe4 | C52 | 2.040(3) | |
| Fe2 | C17 | 2.036(3) | Fe4 | C53 | 2.042(3) | |
| Fe2 | C18 | 2.043(3) | Fe4 | C54 | 2.047(3) | |
| Fe2 | C19 | 2.050(3) | Fe4 | C55 | 2.051(3) | |
| Fe2 | C20 | 2.055(3) | Si3 | O3 | 1.626(2) | |
| Fe2 | C21 | 2.045(3) | Si3 | C31 | 1.870(3) | |
| Fe2 | C22 | 2.048(3) | Si3 | C41 | 1.862(3) | |
| Fe2 | C23 | 2.055(3) | Si3 | C42 | 1.855(3) | |
| Fe2 | C24 | 2.063(3) | Si4 | O4 | 1.625(2) | |
| Fe2 | C25 | 2.053(3) | Si4 | C46 | 1.868(3) | |
| Si1 | O1 | 1.634(2) | Si4 | C56 | 1.860(3) | |
| Si1 | C1 | 1.874(3) | Si4 | C57 | 1.866(3) | |
| Si1 | C11 | 1.874(4) | N3 | C43 | 1.513(4) | |
| Si1 | C12 | 1.851(4) | N3 | C44 | 1.487(4) | |
| Si2 | O2 | 1.636(2) | N3 | C45 | 1.488(4) | |
| Si2 | C16 | 1.877(3) | N4 | C58 | 1.509(4) | |
| Si2 | C26 | 1.864(4) | N4 | C59 | 1.490(4) | |
| Si2 | C27 | 1.858(3) | N4 | C60 | 1.486(4) | |
| N1 | C13 | 1.511(4) | C31 | C32 | 1.450(4) | |
| N1 | C14 | 1.479(4) | C31 | C35 | 1.442(4) | |
| N1 | C15 | 1.490(4) | C32 | C33 | 1.432(4) | |
| N2 | C28 | 1.510(4) | C32 | C43 | 1.498(4) | |
| N2 | C29 | 1.488(4) | C33 | C34 | 1.424(4) | |
| N2 | C30 | 1.490(4) | C34 | C35 | 1.424(4) | |
| C1 | C2 | 1.447(4) | C36 | C37 | 1.410(5) | |
| C1 | C5 | 1.438(4) | C36 | C40 | 1.432(5) | |
| C2 | C3 | 1.428(4) | C37 | C38 | 1.418(5) | |
| C2 | C13 | 1.500(4) | C38 | C39 | 1.417(5) | |
| C3 | C4 | 1.419(5) | C39 | C40 | 1.410(5) | |
| C4 | C5 | 1.426(4) | C46 | C47 | 1.456(4) | |
| C6 | C7 | 1.401(6) | C46 | C50 | 1.440(4) | |
| C6 | C10 | 1.396(5) | C47 | C48 | 1.429(4) | |
| C7 | C8 | 1.404(8) | C47 | C58 | 1.500(4) | |
| C8 | C9 | 1.399(8) | C48 | C49 | 1.422(4) | |
| C9 | C10 | 1.390(6) | C49 | C50 | 1.421(4) | |
| C16 | C17 | 1.439(4) | C51 | C52 | 1.416(5) | |
| C16 | C20 | 1.441(4) | C51 | C55 | 1.419(5) | |
| C17 | C18 | 1.431(4) | C52 | C53 | 1.419(5) | |
| C17 | C28 | 1.502(4) | C53 | C54 | 1.429(5) | |
| C18 | C19 | 1.412(4) | C54 | C55 | 1.417(5) | |
| C19 | C20 | 1.430(4) | O5 | C62 | 1.418(8) | |
| C21 | C22 | 1.416(5) | O5 | C63 | 1.439(9) | |
| C21 | C25 | 1.427(5) | C61 | C62 | 1.600(12) | |
| C22 | C23 | 1.413(5) | C63 | C64 | 1.490(12) | |
| C23 | C24 | 1.421(5) | O6 | C66 | 1.431(11) | |
| C24 | C25 | 1.421(5) | O6 | C67 | 1.374(12) | |
| Zn3 | Zn4 | 2.8886(5) | C65 | C66 | 1.498(12) | |
| Zn3 | O3 | 1.956(2) | C67 | C68 | 1.544(12) | |
| Zn3 | O4 | 1.965(2) | O7 | C70 | 1.216(16) | |
| Zn3 | N3 | 2.036(2) | C69 | C70 | 1.52(3) | |
| Zn3 | N4 | 2.042(2) | C70 | C71 | 1.63(4) | |
| Zn4 | Cl3 | 2.2121(8) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| O1 | Zn1 | Zn2 | 43.17(6) | O4 | Zn3 | N3 | 114.32(9) | |
| O1 | Zn1 | N1 | 107.91(9) | O4 | Zn3 | N4 | 106.63(9) | |
| O1 | Zn1 | N2 | 114.04(9) | N3 | Zn3 | Zn4 | 120.85(7) | |
| O2 | Zn1 | Zn2 | 42.95(6) | N3 | Zn3 | N4 | 123.15(10) | |
| O2 | Zn1 | O1 | 86.08(9) | N4 | Zn3 | Zn4 | 116.00(7) | |
| O2 | Zn1 | N1 | 111.16(9) | Cl3 | Zn4 | Zn3 | 126.58(2) | |
| O2 | Zn1 | N2 | 109.40(9) | Cl3 | Zn4 | Cl4 | 119.50(3) | |
| N1 | Zn1 | Zn2 | 115.74(7) | Cl4 | Zn4 | Zn3 | 113.89(2) | |
| N2 | Zn1 | Zn2 | 121.86(7) | O3 | Zn4 | Zn3 | 42.50(6) | |
| N2 | Zn1 | N1 | 122.38(10) | O3 | Zn4 | Cl3 | 117.45(6) | |
| Cl1 | Zn2 | Zn1 | 119.95(2) | O3 | Zn4 | Cl4 | 107.32(6) | |
| Cl2 | Zn2 | Zn1 | 124.34(2) | O3 | Zn4 | O4 | 85.10(8) | |
| Cl2 | Zn2 | Cl1 | 115.70(3) | O4 | Zn4 | Zn3 | 42.74(6) | |
| O1 | Zn2 | Zn1 | 42.40(6) | O4 | Zn4 | Cl3 | 111.10(6) | |
| O1 | Zn2 | Cl1 | 112.33(7) | O4 | Zn4 | Cl4 | 111.25(6) | |
| O1 | Zn2 | Cl2 | 114.76(7) | C32 | Fe3 | C31 | 41.42(11) | |
| O2 | Zn2 | Zn1 | 42.10(6) | C32 | Fe3 | C34 | 68.95(12) | |
| O2 | Zn2 | Cl1 | 113.04(6) | C32 | Fe3 | C35 | 68.75(12) | |
| O2 | Zn2 | Cl2 | 112.69(6) | C32 | Fe3 | C36 | 123.10(13) | |
| O2 | Zn2 | O1 | 84.46(8) | C32 | Fe3 | C37 | 106.48(12) | |
| C1 | Fe1 | C4 | 69.28(12) | C32 | Fe3 | C38 | 120.87(12) | |
| C2 | Fe1 | C1 | 41.34(11) | C32 | Fe3 | C39 | 157.15(13) | |
| C2 | Fe1 | C4 | 68.49(12) | C32 | Fe3 | C40 | 160.38(13) | |
| C2 | Fe1 | C5 | 68.49(12) | C33 | Fe3 | C31 | 69.74(11) | |
| C2 | Fe1 | C6 | 131.28(13) | C33 | Fe3 | C32 | 41.24(12) | |
| C2 | Fe1 | C10 | 169.75(14) | C33 | Fe3 | C34 | 40.87(12) | |
| C3 | Fe1 | C1 | 69.50(12) | C33 | Fe3 | C35 | 68.72(12) | |
| C3 | Fe1 | C2 | 40.92(12) | C33 | Fe3 | C36 | 156.64(14) | |
| C3 | Fe1 | C4 | 40.48(13) | C33 | Fe3 | C37 | 119.45(13) | |
| C3 | Fe1 | C5 | 68.35(13) | C33 | Fe3 | C38 | 103.48(13) | |
| C3 | Fe1 | C6 | 169.55(14) | C33 | Fe3 | C39 | 120.50(13) | |
| C3 | Fe1 | C9 | 116.26(15) | C33 | Fe3 | C40 | 158.15(13) | |
| C3 | Fe1 | C10 | 148.68(14) | C34 | Fe3 | C31 | 69.28(11) | |
| C5 | Fe1 | C1 | 41.05(12) | C34 | Fe3 | C35 | 40.64(12) | |
| C5 | Fe1 | C4 | 40.66(13) | C34 | Fe3 | C36 | 162.34(14) | |
| C5 | Fe1 | C6 | 117.67(14) | C34 | Fe3 | C37 | 154.94(14) | |
| C6 | Fe1 | C1 | 108.88(13) | C34 | Fe3 | C40 | 124.20(13) | |
| C6 | Fe1 | C4 | 149.49(15) | C35 | Fe3 | C31 | 40.99(11) | |
| C7 | Fe1 | C1 | 116.67(18) | C35 | Fe3 | C36 | 127.48(13) | |
| C7 | Fe1 | C2 | 108.97(14) | C35 | Fe3 | C40 | 110.56(13) | |
| C7 | Fe1 | C3 | 130.52(17) | C36 | Fe3 | C31 | 110.17(12) | |
| C7 | Fe1 | C4 | 168.6(2) | C37 | Fe3 | C31 | 124.52(12) | |
| C7 | Fe1 | C5 | 149.9(2) | C37 | Fe3 | C35 | 162.63(13) | |
| C7 | Fe1 | C6 | 40.21(18) | C37 | Fe3 | C36 | 40.12(14) | |
| C7 | Fe1 | C9 | 67.9(2) | C37 | Fe3 | C40 | 68.00(13) | |
| C7 | Fe1 | C10 | 67.40(15) | C38 | Fe3 | C31 | 159.23(13) | |
| C8 | Fe1 | C1 | 149.6(2) | C38 | Fe3 | C34 | 119.11(13) | |
| C8 | Fe1 | C2 | 116.98(17) | C38 | Fe3 | C35 | 156.36(13) | |
| C8 | Fe1 | C3 | 108.43(17) | C38 | Fe3 | C36 | 67.96(14) | |
| C8 | Fe1 | C4 | 129.8(2) | C38 | Fe3 | C37 | 40.60(14) | |
| C8 | Fe1 | C5 | 168.4(2) | C38 | Fe3 | C39 | 40.60(13) | |
| C8 | Fe1 | C6 | 67.41(19) | C38 | Fe3 | C40 | 68.05(14) | |
| C8 | Fe1 | C7 | 40.5(2) | C39 | Fe3 | C31 | 159.63(12) | |
| C8 | Fe1 | C9 | 40.2(2) | C39 | Fe3 | C34 | 106.08(13) | |
| C8 | Fe1 | C10 | 67.04(18) | C39 | Fe3 | C35 | 122.83(13) | |
| C9 | Fe1 | C1 | 168.65(19) | C39 | Fe3 | C36 | 67.95(14) | |
| C9 | Fe1 | C2 | 149.10(17) | C39 | Fe3 | C37 | 68.09(13) | |
| C9 | Fe1 | C4 | 108.20(17) | C39 | Fe3 | C40 | 40.20(14) | |
| C9 | Fe1 | C5 | 130.1(2) | C40 | Fe3 | C31 | 125.02(13) | |
| C9 | Fe1 | C6 | 67.31(16) | C40 | Fe3 | C36 | 40.69(14) | |
| C9 | Fe1 | C10 | 39.76(18) | C47 | Fe4 | C46 | 41.57(11) | |
| C10 | Fe1 | C1 | 130.62(14) | C47 | Fe4 | C49 | 68.84(12) | |
| C10 | Fe1 | C4 | 117.00(14) | C47 | Fe4 | C50 | 68.71(11) | |
| C10 | Fe1 | C5 | 109.47(14) | C47 | Fe4 | C51 | 106.33(12) | |
| C10 | Fe1 | C6 | 39.91(15) | C47 | Fe4 | C52 | 120.08(13) | |
| C16 | Fe2 | C24 | 131.49(12) | C47 | Fe4 | C53 | 155.95(14) | |
| C17 | Fe2 | C16 | 41.13(11) | C47 | Fe4 | C54 | 160.94(14) | |
| C17 | Fe2 | C18 | 41.08(11) | C47 | Fe4 | C55 | 123.76(13) | |
| C17 | Fe2 | C19 | 68.41(12) | C48 | Fe4 | C46 | 69.87(11) | |
| C17 | Fe2 | C20 | 68.51(11) | C48 | Fe4 | C47 | 41.26(11) | |
| C17 | Fe2 | C21 | 107.03(13) | C48 | Fe4 | C49 | 40.89(12) | |
| C17 | Fe2 | C22 | 115.07(13) | C48 | Fe4 | C50 | 68.73(12) | |
| C17 | Fe2 | C23 | 148.05(13) | C48 | Fe4 | C51 | 119.40(13) | |
| C17 | Fe2 | C24 | 169.33(13) | C48 | Fe4 | C52 | 102.92(13) | |
| C17 | Fe2 | C25 | 129.95(13) | C48 | Fe4 | C53 | 119.32(14) | |
| C18 | Fe2 | C16 | 69.40(12) | C48 | Fe4 | C54 | 157.57(14) | |
| C18 | Fe2 | C19 | 40.36(12) | C48 | Fe4 | C55 | 157.29(13) | |
| C18 | Fe2 | C20 | 68.49(12) | C49 | Fe4 | C46 | 69.07(11) | |
| C18 | Fe2 | C21 | 127.25(14) | C49 | Fe4 | C50 | 40.50(12) | |
| C18 | Fe2 | C22 | 105.54(13) | C49 | Fe4 | C51 | 155.14(14) | |
| C18 | Fe2 | C23 | 115.28(13) | C49 | Fe4 | C54 | 123.86(14) | |
| C18 | Fe2 | C24 | 149.39(13) | C49 | Fe4 | C55 | 161.70(14) | |
| C18 | Fe2 | C25 | 167.00(14) | C50 | Fe4 | C46 | 40.81(11) | |
| C19 | Fe2 | C16 | 69.06(12) | C51 | Fe4 | C46 | 124.43(13) | |
| C19 | Fe2 | C20 | 40.75(12) | C51 | Fe4 | C50 | 162.44(14) | |
| C19 | Fe2 | C23 | 108.10(13) | C51 | Fe4 | C55 | 40.52(14) | |
| C19 | Fe2 | C24 | 118.59(13) | C52 | Fe4 | C46 | 158.63(13) | |
| C19 | Fe2 | C25 | 152.38(15) | C52 | Fe4 | C49 | 119.27(14) | |
| C20 | Fe2 | C16 | 40.98(11) | C52 | Fe4 | C50 | 156.74(15) | |
| C20 | Fe2 | C24 | 110.89(13) | C52 | Fe4 | C51 | 40.52(16) | |
| C21 | Fe2 | C16 | 117.33(13) | C52 | Fe4 | C53 | 40.68(15) | |
| C21 | Fe2 | C19 | 165.36(15) | C52 | Fe4 | C54 | 68.53(14) | |
| C21 | Fe2 | C20 | 152.10(14) | C52 | Fe4 | C55 | 68.19(15) | |
| C21 | Fe2 | C22 | 40.48(15) | C53 | Fe4 | C46 | 160.32(13) | |
| C21 | Fe2 | C23 | 67.93(14) | C53 | Fe4 | C49 | 105.65(15) | |
| C21 | Fe2 | C24 | 68.22(14) | C53 | Fe4 | C50 | 123.16(14) | |
| C21 | Fe2 | C25 | 40.76(16) | C53 | Fe4 | C51 | 68.33(15) | |
| C22 | Fe2 | C16 | 149.21(13) | C53 | Fe4 | C54 | 40.92(15) | |
| C22 | Fe2 | C19 | 127.53(14) | C53 | Fe4 | C55 | 68.33(15) | |
| C22 | Fe2 | C20 | 167.12(14) | C54 | Fe4 | C46 | 125.28(13) | |
| C22 | Fe2 | C23 | 40.30(13) | C54 | Fe4 | C50 | 110.59(13) | |
| C22 | Fe2 | C24 | 68.04(13) | C54 | Fe4 | C51 | 68.30(14) | |
| C22 | Fe2 | C25 | 68.16(15) | C54 | Fe4 | C55 | 40.46(14) | |
| C23 | Fe2 | C16 | 169.74(12) | C55 | Fe4 | C46 | 110.45(13) | |
| C23 | Fe2 | C20 | 130.65(13) | C55 | Fe4 | C50 | 127.25(13) | |
| C23 | Fe2 | C24 | 40.38(13) | O3 | Si3 | C31 | 104.09(12) | |
| C25 | Fe2 | C16 | 109.78(13) | O3 | Si3 | C41 | 111.40(14) | |
| C25 | Fe2 | C20 | 119.98(14) | O3 | Si3 | C42 | 109.25(14) | |
| C25 | Fe2 | C23 | 67.86(14) | C41 | Si3 | C31 | 108.82(14) | |
| C25 | Fe2 | C24 | 40.38(14) | C42 | Si3 | C31 | 115.04(14) | |
| O1 | Si1 | C1 | 103.60(12) | C42 | Si3 | C41 | 108.25(17) | |
| O1 | Si1 | C11 | 108.94(15) | O4 | Si4 | C46 | 103.33(12) | |
| O1 | Si1 | C12 | 112.75(14) | O4 | Si4 | C56 | 109.96(13) | |
| C1 | Si1 | C11 | 113.83(14) | O4 | Si4 | C57 | 112.15(14) | |
| C12 | Si1 | C1 | 108.76(16) | C56 | Si4 | C46 | 114.17(15) | |
| C12 | Si1 | C11 | 108.97(19) | C56 | Si4 | C57 | 108.07(17) | |
| O2 | Si2 | C16 | 103.55(12) | C57 | Si4 | C46 | 109.19(14) | |
| O2 | Si2 | C26 | 110.58(14) | Zn3 | O3 | Zn4 | 94.13(9) | |
| O2 | Si2 | C27 | 109.73(14) | Si3 | O3 | Zn3 | 126.55(12) | |
| C26 | Si2 | C16 | 109.78(15) | Si3 | O3 | Zn4 | 138.71(12) | |
| C27 | Si2 | C16 | 114.39(15) | Zn3 | O4 | Zn4 | 93.79(9) | |
| C27 | Si2 | C26 | 108.74(18) | Si4 | O4 | Zn3 | 129.80(12) | |
| Zn1 | O1 | Zn2 | 94.43(9) | Si4 | O4 | Zn4 | 136.20(12) | |
| Si1 | O1 | Zn1 | 126.38(12) | C43 | N3 | Zn3 | 109.60(16) | |
| Si1 | O1 | Zn2 | 137.62(12) | C44 | N3 | Zn3 | 114.52(18) | |
| Zn1 | O2 | Zn2 | 94.94(9) | C44 | N3 | C43 | 109.4(2) | |
| Si2 | O2 | Zn1 | 127.89(12) | C44 | N3 | C45 | 108.5(2) | |
| Si2 | O2 | Zn2 | 136.36(12) | C45 | N3 | Zn3 | 106.55(18) | |
| C13 | N1 | Zn1 | 110.15(17) | C45 | N3 | C43 | 108.0(2) | |
| C14 | N1 | Zn1 | 113.11(18) | C58 | N4 | Zn3 | 108.61(16) | |
| C14 | N1 | C13 | 109.6(2) | C59 | N4 | Zn3 | 109.95(18) | |
| C14 | N1 | C15 | 108.4(2) | C59 | N4 | C58 | 107.4(2) | |
| C15 | N1 | Zn1 | 107.73(18) | C60 | N4 | Zn3 | 113.40(17) | |
| C15 | N1 | C13 | 107.7(2) | C60 | N4 | C58 | 109.4(2) | |
| C28 | N2 | Zn1 | 109.92(17) | C60 | N4 | C59 | 107.9(2) | |
| C29 | N2 | Zn1 | 114.31(18) | Si3 | C31 | Fe3 | 132.17(15) | |
| C29 | N2 | C28 | 109.4(2) | C32 | C31 | Fe3 | 68.07(16) | |
| C29 | N2 | C30 | 108.5(2) | C32 | C31 | Si3 | 126.2(2) | |
| C30 | N2 | Zn1 | 107.05(18) | C35 | C31 | Fe3 | 69.04(16) | |
| C30 | N2 | C28 | 107.4(2) | C35 | C31 | Si3 | 127.6(2) | |
| Si1 | C1 | Fe1 | 128.96(15) | C35 | C31 | C32 | 105.8(2) | |
| C2 | C1 | Fe1 | 68.92(16) | C31 | C32 | Fe3 | 70.51(16) | |
| C2 | C1 | Si1 | 125.1(2) | C31 | C32 | C43 | 125.1(3) | |
| C5 | C1 | Fe1 | 69.10(16) | C33 | C32 | Fe3 | 69.38(17) | |
| C5 | C1 | Si1 | 129.0(2) | C33 | C32 | C31 | 108.8(2) | |
| C5 | C1 | C2 | 105.8(2) | C33 | C32 | C43 | 126.1(3) | |
| C1 | C2 | Fe1 | 69.75(16) | C43 | C32 | Fe3 | 124.77(19) | |
| C1 | C2 | C13 | 124.5(3) | C32 | C33 | Fe3 | 69.38(16) | |
| C3 | C2 | Fe1 | 69.44(17) | C34 | C33 | Fe3 | 70.07(17) | |
| C3 | C2 | C1 | 108.6(3) | C34 | C33 | C32 | 107.9(3) | |
| C3 | C2 | C13 | 126.9(3) | C33 | C34 | Fe3 | 69.06(16) | |
| C13 | C2 | Fe1 | 127.3(2) | C35 | C34 | Fe3 | 69.95(17) | |
| C2 | C3 | Fe1 | 69.65(17) | C35 | C34 | C33 | 108.1(3) | |
| C4 | C3 | Fe1 | 70.42(18) | C31 | C35 | Fe3 | 69.97(16) | |
| C4 | C3 | C2 | 108.4(3) | C34 | C35 | Fe3 | 69.41(17) | |
| C3 | C4 | Fe1 | 69.10(18) | C34 | C35 | C31 | 109.3(3) | |
| C3 | C4 | C5 | 107.6(3) | C37 | C36 | Fe3 | 69.48(19) | |
| C5 | C4 | Fe1 | 69.15(18) | C37 | C36 | C40 | 107.8(3) | |
| C1 | C5 | Fe1 | 69.85(16) | C40 | C36 | Fe3 | 69.55(19) | |
| C4 | C5 | Fe1 | 70.19(18) | C36 | C37 | Fe3 | 70.39(19) | |
| C4 | C5 | C1 | 109.5(3) | C36 | C37 | C38 | 108.2(3) | |
| C7 | C6 | Fe1 | 69.2(2) | C38 | C37 | Fe3 | 69.32(18) | |
| C10 | C6 | Fe1 | 70.0(2) | C37 | C38 | Fe3 | 70.08(18) | |
| C10 | C6 | C7 | 107.8(4) | C39 | C38 | Fe3 | 69.96(18) | |
| C6 | C7 | Fe1 | 70.5(2) | C39 | C38 | C37 | 107.9(3) | |
| C6 | C7 | C8 | 107.4(4) | C38 | C39 | Fe3 | 69.44(18) | |
| C8 | C7 | Fe1 | 69.6(3) | C40 | C39 | Fe3 | 70.36(19) | |
| C7 | C8 | Fe1 | 69.9(2) | C40 | C39 | C38 | 108.3(3) | |
| C9 | C8 | Fe1 | 70.5(3) | C36 | C40 | Fe3 | 69.76(18) | |
| C9 | C8 | C7 | 108.5(4) | C39 | C40 | Fe3 | 69.44(18) | |
| C8 | C9 | Fe1 | 69.3(2) | C39 | C40 | C36 | 107.7(3) | |
| C10 | C9 | Fe1 | 70.2(2) | C32 | C43 | N3 | 113.5(2) | |
| C10 | C9 | C8 | 107.4(4) | Si4 | C46 | Fe4 | 134.72(15) | |
| C6 | C10 | Fe1 | 70.1(2) | C47 | C46 | Fe4 | 67.76(15) | |
| C9 | C10 | Fe1 | 70.0(2) | C47 | C46 | Si4 | 125.3(2) | |
| C9 | C10 | C6 | 108.9(4) | C50 | C46 | Fe4 | 69.20(16) | |
| C2 | C13 | N1 | 112.0(2) | C50 | C46 | Si4 | 128.3(2) | |
| Si2 | C16 | Fe2 | 130.62(15) | C50 | C46 | C47 | 105.7(2) | |
| C17 | C16 | Fe2 | 68.49(16) | C46 | C47 | Fe4 | 70.67(16) | |
| C17 | C16 | Si2 | 125.1(2) | C46 | C47 | C58 | 125.2(3) | |
| C17 | C16 | C20 | 106.2(2) | C48 | C47 | Fe4 | 69.22(17) | |
| C20 | C16 | Fe2 | 69.30(16) | C48 | C47 | C46 | 108.8(2) | |
| C20 | C16 | Si2 | 128.5(2) | C48 | C47 | C58 | 125.9(3) | |
| C16 | C17 | Fe2 | 70.39(16) | C58 | C47 | Fe4 | 122.97(19) | |
| C16 | C17 | C28 | 125.0(3) | C47 | C48 | Fe4 | 69.52(16) | |
| C18 | C17 | Fe2 | 69.72(17) | C49 | C48 | Fe4 | 70.25(18) | |
| C18 | C17 | C16 | 109.0(2) | C49 | C48 | C47 | 107.8(3) | |
| C18 | C17 | C28 | 126.0(3) | C48 | C49 | Fe4 | 68.86(18) | |
| C28 | C17 | Fe2 | 124.7(2) | C50 | C49 | Fe4 | 70.30(18) | |
| C17 | C18 | Fe2 | 69.20(17) | C50 | C49 | C48 | 108.4(3) | |
| C19 | C18 | Fe2 | 70.11(18) | C46 | C50 | Fe4 | 69.99(16) | |
| C19 | C18 | C17 | 107.8(3) | C49 | C50 | Fe4 | 69.20(18) | |
| C18 | C19 | Fe2 | 69.53(17) | C49 | C50 | C46 | 109.3(3) | |
| C18 | C19 | C20 | 108.5(3) | C52 | C51 | Fe4 | 69.5(2) | |
| C20 | C19 | Fe2 | 69.82(17) | C52 | C51 | C55 | 108.0(3) | |
| C16 | C20 | Fe2 | 69.72(16) | C55 | C51 | Fe4 | 69.87(19) | |
| C19 | C20 | Fe2 | 69.43(17) | C51 | C52 | Fe4 | 70.03(19) | |
| C19 | C20 | C16 | 108.6(3) | C51 | C52 | C53 | 108.2(3) | |
| C22 | C21 | Fe2 | 69.87(19) | C53 | C52 | Fe4 | 69.7(2) | |
| C22 | C21 | C25 | 107.8(3) | C52 | C53 | Fe4 | 69.60(19) | |
| C25 | C21 | Fe2 | 69.91(19) | C52 | C53 | C54 | 107.8(3) | |
| C21 | C22 | Fe2 | 69.65(19) | C54 | C53 | Fe4 | 69.72(19) | |
| C23 | C22 | Fe2 | 70.12(18) | C53 | C54 | Fe4 | 69.4(2) | |
| C23 | C22 | C21 | 108.1(3) | C55 | C54 | Fe4 | 69.94(19) | |
| C22 | C23 | Fe2 | 69.58(18) | C55 | C54 | C53 | 107.7(3) | |
| C22 | C23 | C24 | 108.5(3) | C51 | C55 | Fe4 | 69.61(19) | |
| C24 | C23 | Fe2 | 70.13(18) | C54 | C55 | Fe4 | 69.6(2) | |
| C23 | C24 | Fe2 | 69.49(18) | C54 | C55 | C51 | 108.3(3) | |
| C25 | C24 | Fe2 | 69.40(19) | C47 | C58 | N4 | 112.8(2) | |
| C25 | C24 | C23 | 107.6(3) | C62 | O5 | C63 | 111.9(6) | |
| C21 | C25 | Fe2 | 69.33(19) | O5 | C62 | C61 | 108.2(6) | |
| C24 | C25 | Fe2 | 70.22(19) | O5 | C63 | C64 | 107.5(6) | |
| C24 | C25 | C21 | 108.0(3) | C67 | O6 | C66 | 108.9(7) | |
| C17 | C28 | N2 | 112.7(2) | O6 | C66 | C65 | 108.5(8) | |
| O3 | Zn3 | Zn4 | 43.37(6) | O6 | C67 | C68 | 109.6(8) | |
| O3 | Zn3 | O4 | 86.70(8) | O7 | C70 | C69 | 120(2) | |
| O3 | Zn3 | N3 | 105.82(9) | O7 | C70 | C71 | 119.6(19) | |
| O3 | Zn3 | N4 | 114.45(9) | C69 | C70 | C71 | 120.5(19) | |
| O4 | Zn3 | Zn4 | 43.47(6) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | N1 | C13 | C2 | -50.2(3) | Fe3 | C31 | C32 | C33 | -59.0(2) | |
| Zn1 | N2 | C28 | C17 | -49.5(3) | Fe3 | C31 | C32 | C43 | 119.4(3) | |
| Fe1 | C1 | C2 | C3 | -58.7(2) | Fe3 | C31 | C35 | C34 | 58.4(2) | |
| Fe1 | C1 | C2 | C13 | 122.0(3) | Fe3 | C32 | C33 | C34 | -59.7(2) | |
| Fe1 | C1 | C5 | C4 | 59.1(2) | Fe3 | C32 | C43 | N3 | -179.04(18) | |
| Fe1 | C2 | C3 | C4 | -60.0(2) | Fe3 | C33 | C34 | C35 | -59.2(2) | |
| Fe1 | C2 | C13 | N1 | -179.43(19) | Fe3 | C34 | C35 | C31 | -58.7(2) | |
| Fe1 | C3 | C4 | C5 | -58.6(2) | Fe3 | C36 | C37 | C38 | 59.2(2) | |
| Fe1 | C4 | C5 | C1 | -58.9(2) | Fe3 | C36 | C40 | C39 | -59.3(2) | |
| Fe1 | C6 | C7 | C8 | 60.2(3) | Fe3 | C37 | C38 | C39 | 60.0(2) | |
| Fe1 | C6 | C10 | C9 | -59.5(3) | Fe3 | C38 | C39 | C40 | 59.8(2) | |
| Fe1 | C7 | C8 | C9 | 60.2(3) | Fe3 | C39 | C40 | C36 | 59.5(2) | |
| Fe1 | C8 | C9 | C10 | 60.1(3) | Fe4 | C46 | C47 | C48 | -58.9(2) | |
| Fe1 | C9 | C10 | C6 | 59.6(3) | Fe4 | C46 | C47 | C58 | 117.3(3) | |
| Fe2 | C16 | C17 | C18 | -59.2(2) | Fe4 | C46 | C50 | C49 | 58.1(2) | |
| Fe2 | C16 | C17 | C28 | 119.2(3) | Fe4 | C47 | C48 | C49 | -60.1(2) | |
| Fe2 | C16 | C20 | C19 | 58.7(2) | Fe4 | C47 | C58 | N4 | -173.99(19) | |
| Fe2 | C17 | C18 | C19 | -59.7(2) | Fe4 | C48 | C49 | C50 | -59.3(2) | |
| Fe2 | C17 | C28 | N2 | -177.80(19) | Fe4 | C49 | C50 | C46 | -58.6(2) | |
| Fe2 | C18 | C19 | C20 | -59.1(2) | Fe4 | C51 | C52 | C53 | 59.5(2) | |
| Fe2 | C19 | C20 | C16 | -58.9(2) | Fe4 | C51 | C55 | C54 | -59.0(2) | |
| Fe2 | C21 | C22 | C23 | 59.8(2) | Fe4 | C52 | C53 | C54 | 59.5(2) | |
| Fe2 | C21 | C25 | C24 | -59.8(2) | Fe4 | C53 | C54 | C55 | 59.7(2) | |
| Fe2 | C22 | C23 | C24 | 59.6(2) | Fe4 | C54 | C55 | C51 | 59.1(2) | |
| Fe2 | C23 | C24 | C25 | 59.2(2) | Si3 | C31 | C32 | Fe3 | -127.0(2) | |
| Fe2 | C24 | C25 | C21 | 59.2(2) | Si3 | C31 | C32 | C33 | 174.0(2) | |
| Si1 | C1 | C2 | Fe1 | -123.6(2) | Si3 | C31 | C32 | C43 | -7.6(4) | |
| Si1 | C1 | C2 | C3 | 177.7(2) | Si3 | C31 | C35 | Fe3 | 127.8(2) | |
| Si1 | C1 | C2 | C13 | -1.5(4) | Si3 | C31 | C35 | C34 | -173.8(2) | |
| Si1 | C1 | C5 | Fe1 | 123.8(2) | Si4 | C46 | C47 | Fe4 | -129.9(2) | |
| Si1 | C1 | C5 | C4 | -177.0(2) | Si4 | C46 | C47 | C48 | 171.2(2) | |
| Si2 | C16 | C17 | Fe2 | -125.3(2) | Si4 | C46 | C47 | C58 | -12.7(4) | |
| Si2 | C16 | C17 | C18 | 175.4(2) | Si4 | C46 | C50 | Fe4 | 131.2(2) | |
| Si2 | C16 | C17 | C28 | -6.1(4) | Si4 | C46 | C50 | C49 | -170.6(2) | |
| Si2 | C16 | C20 | Fe2 | 126.1(2) | O3 | Si3 | C31 | Fe3 | -137.10(18) | |
| Si2 | C16 | C20 | C19 | -175.2(2) | O3 | Si3 | C31 | C32 | -44.9(3) | |
| O1 | Si1 | C1 | Fe1 | -145.48(18) | O3 | Si3 | C31 | C35 | 127.8(3) | |
| O1 | Si1 | C1 | C2 | -55.3(3) | O4 | Si4 | C46 | Fe4 | -135.18(19) | |
| O1 | Si1 | C1 | C5 | 120.8(3) | O4 | Si4 | C46 | C47 | -42.4(3) | |
| O2 | Si2 | C16 | Fe2 | -143.75(18) | O4 | Si4 | C46 | C50 | 126.5(3) | |
| O2 | Si2 | C16 | C17 | -53.0(3) | C31 | Si3 | O3 | Zn3 | -7.54(18) | |
| O2 | Si2 | C16 | C20 | 121.2(3) | C31 | Si3 | O3 | Zn4 | -176.09(18) | |
| C1 | Si1 | O1 | Zn1 | 3.03(19) | C31 | C32 | C33 | Fe3 | 59.7(2) | |
| C1 | Si1 | O1 | Zn2 | 164.77(18) | C31 | C32 | C33 | C34 | -0.1(3) | |
| C1 | C2 | C3 | Fe1 | 58.9(2) | C31 | C32 | C43 | N3 | 91.5(3) | |
| C1 | C2 | C3 | C4 | -1.1(3) | C32 | C31 | C35 | Fe3 | -58.37(19) | |
| C1 | C2 | C13 | N1 | 90.8(3) | C32 | C31 | C35 | C34 | 0.0(3) | |
| C2 | C1 | C5 | Fe1 | -59.44(19) | C32 | C33 | C34 | Fe3 | 59.3(2) | |
| C2 | C1 | C5 | C4 | -0.3(3) | C32 | C33 | C34 | C35 | 0.1(3) | |
| C2 | C3 | C4 | Fe1 | 59.5(2) | C33 | C32 | C43 | N3 | -90.5(3) | |
| C2 | C3 | C4 | C5 | 0.9(4) | C33 | C34 | C35 | Fe3 | 58.7(2) | |
| C3 | C2 | C13 | N1 | -88.3(3) | C33 | C34 | C35 | C31 | -0.1(3) | |
| C3 | C4 | C5 | Fe1 | 58.6(2) | C35 | C31 | C32 | Fe3 | 59.00(19) | |
| C3 | C4 | C5 | C1 | -0.4(4) | C35 | C31 | C32 | C33 | 0.0(3) | |
| C5 | C1 | C2 | Fe1 | 59.55(19) | C35 | C31 | C32 | C43 | 178.4(3) | |
| C5 | C1 | C2 | C3 | 0.9(3) | C36 | C37 | C38 | Fe3 | -59.9(2) | |
| C5 | C1 | C2 | C13 | -178.4(3) | C36 | C37 | C38 | C39 | 0.1(4) | |
| C6 | C7 | C8 | Fe1 | -60.8(3) | C37 | C36 | C40 | Fe3 | 59.1(2) | |
| C6 | C7 | C8 | C9 | -0.6(5) | C37 | C36 | C40 | C39 | -0.2(4) | |
| C7 | C6 | C10 | Fe1 | 59.1(3) | C37 | C38 | C39 | Fe3 | -60.1(2) | |
| C7 | C6 | C10 | C9 | -0.4(4) | C37 | C38 | C39 | C40 | -0.2(4) | |
| C7 | C8 | C9 | Fe1 | -59.8(3) | C38 | C39 | C40 | Fe3 | -59.3(2) | |
| C7 | C8 | C9 | C10 | 0.3(5) | C38 | C39 | C40 | C36 | 0.2(4) | |
| C8 | C9 | C10 | Fe1 | -59.5(3) | C40 | C36 | C37 | Fe3 | -59.2(2) | |
| C8 | C9 | C10 | C6 | 0.1(4) | C40 | C36 | C37 | C38 | 0.0(4) | |
| C10 | C6 | C7 | Fe1 | -59.6(3) | C41 | Si3 | O3 | Zn3 | 109.56(18) | |
| C10 | C6 | C7 | C8 | 0.6(4) | C41 | Si3 | O3 | Zn4 | -59.0(2) | |
| C11 | Si1 | O1 | Zn1 | -118.47(18) | C41 | Si3 | C31 | Fe3 | 104.0(2) | |
| C11 | Si1 | O1 | Zn2 | 43.3(2) | C41 | Si3 | C31 | C32 | -163.7(3) | |
| C11 | Si1 | C1 | Fe1 | -27.3(3) | C41 | Si3 | C31 | C35 | 8.9(3) | |
| C11 | Si1 | C1 | C2 | 62.8(3) | C42 | Si3 | O3 | Zn3 | -130.90(16) | |
| C11 | Si1 | C1 | C5 | -121.0(3) | C42 | Si3 | O3 | Zn4 | 60.6(2) | |
| C12 | Si1 | O1 | Zn1 | 120.4(2) | C42 | Si3 | C31 | Fe3 | -17.6(3) | |
| C12 | Si1 | O1 | Zn2 | -77.8(2) | C42 | Si3 | C31 | C32 | 74.6(3) | |
| C12 | Si1 | C1 | Fe1 | 94.4(2) | C42 | Si3 | C31 | C35 | -112.7(3) | |
| C12 | Si1 | C1 | C2 | -175.5(2) | C43 | C32 | C33 | Fe3 | -118.7(3) | |
| C12 | Si1 | C1 | C5 | 0.6(3) | C43 | C32 | C33 | C34 | -178.4(3) | |
| C13 | C2 | C3 | Fe1 | -121.9(3) | C44 | N3 | C43 | C32 | 79.8(3) | |
| C13 | C2 | C3 | C4 | 178.1(3) | C45 | N3 | C43 | C32 | -162.2(2) | |
| C14 | N1 | C13 | C2 | 74.8(3) | C46 | Si4 | O4 | Zn3 | -5.28(18) | |
| C15 | N1 | C13 | C2 | -167.4(2) | C46 | Si4 | O4 | Zn4 | 167.92(17) | |
| C16 | Si2 | O2 | Zn1 | 6.20(18) | C46 | C47 | C48 | Fe4 | 59.8(2) | |
| C16 | Si2 | O2 | Zn2 | 173.20(17) | C46 | C47 | C48 | C49 | -0.3(3) | |
| C16 | C17 | C18 | Fe2 | 59.6(2) | C46 | C47 | C58 | N4 | 97.5(3) | |
| C16 | C17 | C18 | C19 | -0.1(3) | C47 | C46 | C50 | Fe4 | -58.17(18) | |
| C16 | C17 | C28 | N2 | 93.0(3) | C47 | C46 | C50 | C49 | 0.0(3) | |
| C17 | C16 | C20 | Fe2 | -58.82(19) | C47 | C48 | C49 | Fe4 | 59.6(2) | |
| C17 | C16 | C20 | C19 | -0.1(3) | C47 | C48 | C49 | C50 | 0.3(4) | |
| C17 | C18 | C19 | Fe2 | 59.2(2) | C48 | C47 | C58 | N4 | -87.0(3) | |
| C17 | C18 | C19 | C20 | 0.0(3) | C48 | C49 | C50 | Fe4 | 58.5(2) | |
| C18 | C17 | C28 | N2 | -88.9(3) | C48 | C49 | C50 | C46 | -0.2(4) | |
| C18 | C19 | C20 | Fe2 | 58.9(2) | C50 | C46 | C47 | Fe4 | 59.1(2) | |
| C18 | C19 | C20 | C16 | 0.0(3) | C50 | C46 | C47 | C48 | 0.2(3) | |
| C20 | C16 | C17 | Fe2 | 59.34(19) | C50 | C46 | C47 | C58 | 176.4(3) | |
| C20 | C16 | C17 | C18 | 0.1(3) | C51 | C52 | C53 | Fe4 | -59.7(2) | |
| C20 | C16 | C17 | C28 | 178.5(3) | C51 | C52 | C53 | C54 | -0.2(4) | |
| C21 | C22 | C23 | Fe2 | -59.5(2) | C52 | C51 | C55 | Fe4 | 59.2(2) | |
| C21 | C22 | C23 | C24 | 0.0(4) | C52 | C51 | C55 | C54 | 0.1(4) | |
| C22 | C21 | C25 | Fe2 | 59.8(2) | C52 | C53 | C54 | Fe4 | -59.4(2) | |
| C22 | C21 | C25 | C24 | 0.0(4) | C52 | C53 | C54 | C55 | 0.3(4) | |
| C22 | C23 | C24 | Fe2 | -59.2(2) | C53 | C54 | C55 | Fe4 | -59.3(2) | |
| C22 | C23 | C24 | C25 | 0.0(4) | C53 | C54 | C55 | C51 | -0.2(4) | |
| C23 | C24 | C25 | Fe2 | -59.2(2) | C55 | C51 | C52 | Fe4 | -59.5(2) | |
| C23 | C24 | C25 | C21 | 0.0(4) | C55 | C51 | C52 | C53 | 0.0(4) | |
| C25 | C21 | C22 | Fe2 | -59.8(2) | C56 | Si4 | O4 | Zn3 | -127.55(18) | |
| C25 | C21 | C22 | C23 | 0.0(4) | C56 | Si4 | O4 | Zn4 | 45.7(2) | |
| C26 | Si2 | O2 | Zn1 | 123.74(18) | C56 | Si4 | C46 | Fe4 | -15.8(3) | |
| C26 | Si2 | O2 | Zn2 | -69.3(2) | C56 | Si4 | C46 | C47 | 77.0(3) | |
| C26 | Si2 | C16 | Fe2 | 98.2(2) | C56 | Si4 | C46 | C50 | -114.1(3) | |
| C26 | Si2 | C16 | C17 | -171.1(2) | C57 | Si4 | O4 | Zn3 | 112.18(18) | |
| C26 | Si2 | C16 | C20 | 3.1(3) | C57 | Si4 | O4 | Zn4 | -74.6(2) | |
| C27 | Si2 | O2 | Zn1 | -116.32(18) | C57 | Si4 | C46 | Fe4 | 105.3(2) | |
| C27 | Si2 | O2 | Zn2 | 50.7(2) | C57 | Si4 | C46 | C47 | -161.9(2) | |
| C27 | Si2 | C16 | Fe2 | -24.4(3) | C57 | Si4 | C46 | C50 | 7.0(3) | |
| C27 | Si2 | C16 | C17 | 66.3(3) | C58 | C47 | C48 | Fe4 | -116.3(3) | |
| C27 | Si2 | C16 | C20 | -119.4(3) | C58 | C47 | C48 | C49 | -176.4(3) | |
| C28 | C17 | C18 | Fe2 | -118.8(3) | C59 | N4 | C58 | C47 | -168.5(2) | |
| C28 | C17 | C18 | C19 | -178.5(3) | C60 | N4 | C58 | C47 | 74.6(3) | |
| C29 | N2 | C28 | C17 | 76.8(3) | C62 | O5 | C63 | C64 | 175.9(7) | |
| C30 | N2 | C28 | C17 | -165.6(2) | C63 | O5 | C62 | C61 | -178.7(7) | |
| Zn3 | N3 | C43 | C32 | -46.5(3) | C66 | O6 | C67 | C68 | 179.9(8) | |
| Zn3 | N4 | C58 | C47 | -49.7(3) | C67 | O6 | C66 | C65 | 179.4(9) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H3 | 3060 | 5733 | 8281 | 30 |
| H4 | 1660 | 6556 | 7433 | 33 |
| H5 | 1221 | 5825 | 6194 | 29 |
| H6 | 380 | 3592 | 6638 | 42 |
| H7 | 1744 | 3174 | 7750 | 71 |
| H8 | 1721 | 4209 | 8761 | 85 |
| H9 | 371 | 5273 | 8268 | 71 |
| H10 | -448 | 4888 | 6962 | 43 |
| H11A | 2428 | 2681 | 5752 | 53 |
| H11B | 1479 | 2967 | 6018 | 53 |
| H11C | 2547 | 2918 | 6596 | 53 |
| H12A | 1638 | 5098 | 4921 | 59 |
| H12B | 844 | 4456 | 5094 | 59 |
| H12C | 1581 | 4147 | 4625 | 59 |
| H13A | 3632 | 3741 | 7386 | 25 |
| H13B | 3899 | 4178 | 8179 | 25 |
| H14A | 5861 | 5430 | 8010 | 35 |
| H14B | 5348 | 4997 | 8583 | 35 |
| H14C | 4768 | 5709 | 8033 | 35 |
| H15A | 6133 | 4009 | 7602 | 38 |
| H15B | 5208 | 3388 | 7316 | 38 |
| H15C | 5575 | 3625 | 8168 | 38 |
| H18 | 6539 | 7280 | 7488 | 27 |
| H19 | 7995 | 6482 | 8287 | 29 |
| H20 | 8215 | 5121 | 7636 | 27 |
| H21 | 7374 | 7110 | 5407 | 42 |
| H22 | 7666 | 8217 | 6411 | 38 |
| H23 | 9184 | 7792 | 7407 | 35 |
| H24 | 9846 | 6419 | 7028 | 36 |
| H25 | 8724 | 5994 | 5788 | 41 |
| H26A | 7510 | 3583 | 6934 | 53 |
| H26B | 8199 | 3835 | 6410 | 53 |
| H26C | 7281 | 3207 | 6119 | 53 |
| H27A | 6477 | 4505 | 4789 | 50 |
| H27B | 7540 | 4911 | 5162 | 50 |
| H27C | 6560 | 5480 | 5022 | 50 |
| H28A | 5639 | 6257 | 5635 | 24 |
| H28B | 5532 | 7130 | 6035 | 24 |
| H29A | 3610 | 6598 | 6787 | 37 |
| H29B | 4172 | 7368 | 6521 | 37 |
| H29C | 4751 | 6781 | 7187 | 37 |
| H30A | 4004 | 5925 | 5105 | 41 |
| H30B | 3790 | 6883 | 5289 | 41 |
| H30C | 3155 | 6132 | 5507 | 41 |
| H33 | 3871 | 7050 | 2962 | 25 |
| H34 | 2399 | 7659 | 2006 | 27 |
| H35 | 1643 | 6494 | 1116 | 26 |
| H36 | 1231 | 4637 | 2697 | 39 |
| H37 | 2662 | 5066 | 3762 | 36 |
| H38 | 2510 | 6633 | 3984 | 34 |
| H39 | 975 | 7173 | 3057 | 35 |
| H40 | 182 | 5949 | 2255 | 36 |
| H41A | 1093 | 4980 | 365 | 47 |
| H41B | 1658 | 4257 | 40 | 47 |
| H41C | 2007 | 5220 | 40 | 47 |
| H42A | 1429 | 3835 | 1646 | 44 |
| H42B | 2497 | 3746 | 2218 | 44 |
| H42C | 2245 | 3220 | 1468 | 44 |
| H43A | 3994 | 4698 | 2780 | 24 |
| H43B | 4463 | 5433 | 3347 | 24 |
| H44A | 6462 | 5969 | 2684 | 40 |
| H44B | 6100 | 5909 | 3419 | 40 |
| H44C | 5507 | 6488 | 2753 | 40 |
| H45A | 5377 | 3952 | 2631 | 41 |
| H45B | 5864 | 4413 | 3395 | 41 |
| H45C | 6417 | 4430 | 2753 | 41 |
| H48 | 7055 | 7332 | 1553 | 26 |
| H49 | 8583 | 6697 | 2430 | 30 |
| H50 | 8590 | 5126 | 2194 | 27 |
| H51 | 7297 | 6567 | -436 | 40 |
| H52 | 8213 | 7719 | 404 | 42 |
| H53 | 9788 | 7088 | 1221 | 44 |
| H54 | 9840 | 5532 | 886 | 40 |
| H55 | 8302 | 5219 | -141 | 37 |
| H56A | 6450 | 3425 | -57 | 47 |
| H56B | 7501 | 3891 | 87 | 47 |
| H56C | 6497 | 4410 | -237 | 47 |
| H57A | 7481 | 3543 | 2188 | 48 |
| H57B | 8175 | 3412 | 1644 | 48 |
| H57C | 7197 | 2850 | 1549 | 48 |
| H58A | 5747 | 5715 | 173 | 22 |
| H58B | 5812 | 6719 | 272 | 22 |
| H59A | 4011 | 5536 | -104 | 37 |
| H59B | 4026 | 6536 | -227 | 37 |
| H59C | 3366 | 6144 | 267 | 37 |
| H60A | 4117 | 6993 | 1291 | 36 |
| H60B | 4747 | 7451 | 807 | 36 |
| H60C | 5299 | 7054 | 1588 | 36 |
| H61A | -902 | 5977 | 3732 | 173 |
| H61B | -480 | 5676 | 4565 | 173 |
| H61C | -1653 | 5719 | 4206 | 173 |
| H62A | -1562 | 4538 | 3407 | 136 |
| H62B | -373 | 4522 | 3705 | 136 |
| H63A | -437 | 3100 | 4078 | 143 |
| H63B | -1630 | 3078 | 3827 | 143 |
| H64A | -675 | 2196 | 4903 | 199 |
| H64B | -1739 | 2578 | 4893 | 199 |
| H64C | -750 | 3048 | 5342 | 199 |
| H65A | -656 | 1314 | 594 | 124 |
| H65B | -1512 | 1858 | 798 | 124 |
| H65C | -502 | 1666 | 1412 | 124 |
| H66A | -373 | 3034 | 1037 | 50 |
| H66B | 357 | 2481 | 693 | 50 |
| H67A | 207 | 3461 | -218 | 37 |
| H67B | -531 | 4006 | 124 | 37 |
| H68A | -971 | 3415 | -1369 | 60 |
| H68B | -856 | 4384 | -1120 | 60 |
| H68C | -1793 | 3849 | -1038 | 60 |
| H69A | 48 | 1952 | 512 | 121 |
| H69B | -1093 | 1981 | 523 | 121 |
| H69C | -241 | 2183 | 1255 | 121 |
| H71A | -1317 | 3148 | -631 | 106 |
| H71B | -163 | 3323 | -541 | 106 |
| H71C | -862 | 4063 | -386 | 106 |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| O6 | 0.647(7) | C65 | 0.647(7) | H65A | 0.647(7) | ||
| H65B | 0.647(7) | H65C | 0.647(7) | C66 | 0.647(7) | ||
| H66A | 0.647(7) | H66B | 0.647(7) | C67 | 0.647(7) | ||
| H67A | 0.647(7) | H67B | 0.647(7) | C68 | 0.647(7) | ||
| H68A | 0.647(7) | H68B | 0.647(7) | H68C | 0.647(7) | ||
| O7 | 0.353(7) | C69 | 0.353(7) | H69A | 0.353(7) | ||
| H69B | 0.353(7) | H69C | 0.353(7) | C70 | 0.353(7) | ||
| C71 | 0.353(7) | H71A | 0.353(7) | H71B | 0.353(7) | ||
| H71C | 0.353(7) |
Experimental
Single crystals of C33.82H53.3Cl2Fe2N2O3Si2Zn2 [mo_B0433_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.01 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_B0433_0m]
Crystal Data for C33.8225H53.295Cl2Fe2N2O3Si2Zn2 (M =905.47 g/mol): monoclinic, space group P21 (no. 4), a = 13.9663(10) Å, b = 15.8280(11) Å, c = 18.8751(13) Å, β = 105.280(3)°, V = 4025.0(5) Å3, Z = 4, T = 100.01 K, μ(MoKα) = 2.110 mm-1, Dcalc = 1.494 g/cm3, 71783 reflections measured (4.934° ≤ 2Θ ≤ 55.998°), 19405 unique (Rint = 0.0251, Rsigma = 0.0249) which were used in all calculations. The final R1 was 0.0217 (I > 2σ(I)) and wR2 was 0.0538 (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. Others
Sof(O7)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(C71)=Sof(H71A)=
Sof(H71B)=Sof(H71C)=1-FVAR(1)
Sof(O6)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=
Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
C13(H13A,H13B), C28(H28A,H28B), C43(H43A,H43B), C58(H58A,H58B), C62(H62A,
H62B), C63(H63A,H63B), C66(H66A,H66B), C67(H67A,H67B)
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), C64(H64A,H64B,H64C), C65(H65A,
H65B,H65C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C)
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.