| Identification code | mo_B0437_0m |
| Empirical formula | C33H50Cl2Fe2N2O3Si2Zn2 |
| Formula weight | 892.27 |
| Temperature/K | 100.0 |
| Crystal system | monoclinic |
| Space group | P21 |
| a/Å | 7.841(2) |
| b/Å | 32.342(9) |
| c/Å | 22.860(6) |
| α/° | 90 |
| β/° | 90.347(3) |
| γ/° | 90 |
| Volume/Å3 | 5797(3) |
| Z | 6 |
| ρcalcg/cm3 | 1.534 |
| μ/mm‑1 | 2.197 |
| F(000) | 2760.0 |
| Crystal size/mm3 | 0.232 × 0.095 × 0.05 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.364 to 57.59 |
| Index ranges | -10 ≤ h ≤ 10, -43 ≤ k ≤ 43, -30 ≤ l ≤ 30 |
| Reflections collected | 166247 |
| Independent reflections | 29896 [Rint = 0.0595, Rsigma = 0.0460] |
| Data/restraints/parameters | 29896/1/1289 |
| Goodness-of-fit on F2 | 1.076 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0417, wR2 = 0.0835 |
| Final R indexes [all data] | R1 = 0.0527, wR2 = 0.0872 |
| Largest diff. peak/hole / e Å-3 | 0.73/-0.58 |
| Flack parameter | 0.007(3) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Zn1 | 9527.8(11) | 7061.2(2) | 2075.1(3) | 16.63(16) |
| Zn2 | 8776.7(11) | 6389.1(2) | 2845.1(3) | 18.97(17) |
| Fe1 | 7153.4(13) | 6462.6(3) | 115.0(4) | 17.4(2) |
| Fe2 | 6870.0(13) | 6881.3(4) | 4802.7(4) | 20.0(2) |
| Cl1 | 12201(2) | 7239.6(6) | 1923.5(9) | 29.4(4) |
| Cl2 | 10809(3) | 6013.9(8) | 3236.6(10) | 44.3(6) |
| Si1 | 9399(3) | 6187.7(6) | 1435.5(9) | 19.3(4) |
| Si2 | 9122(3) | 7234.4(6) | 3527.1(8) | 19.8(4) |
| O1 | 8899(6) | 6473.9(15) | 1995.8(19) | 19.5(10) |
| O2 | 8828(6) | 7005.6(15) | 2900(2) | 21.2(10) |
| N1 | 7812(7) | 7381.9(18) | 1562(2) | 18.0(12) |
| N2 | 6362(9) | 6230(2) | 3100(3) | 28.5(15) |
| C1 | 8973(9) | 6513(2) | 772(3) | 17.4(14) |
| C2 | 7957(8) | 6887(2) | 714(3) | 16.7(13) |
| C3 | 8155(9) | 7042(2) | 138(3) | 18.4(14) |
| C4 | 9258(9) | 6772(2) | -168(3) | 20.6(14) |
| C5 | 9748(8) | 6446(2) | 217(3) | 17.0(13) |
| C6 | 5292(10) | 6055(3) | 366(4) | 29.8(18) |
| C7 | 4537(10) | 6425(3) | 138(4) | 29.4(18) |
| C8 | 5096(10) | 6472(3) | -446(3) | 29.8(18) |
| C9 | 6186(11) | 6137(3) | -580(4) | 31.0(19) |
| C10 | 6299(11) | 5881(3) | -70(4) | 31.3(19) |
| C11 | 8147(12) | 5697(2) | 1458(4) | 31.6(18) |
| C12 | 11731(10) | 6066(3) | 1436(3) | 29.9(18) |
| C13 | 6861(9) | 7086(2) | 1167(3) | 19.2(14) |
| C14 | 8634(10) | 7709(2) | 1212(3) | 24.7(16) |
| C15 | 6540(10) | 7580(2) | 1952(3) | 24.9(16) |
| C16 | 8503(9) | 6848(2) | 4107(3) | 20.8(15) |
| C17 | 7195(9) | 6539(2) | 4073(3) | 22.7(15) |
| C18 | 7340(10) | 6283(2) | 4572(3) | 28.5(17) |
| C19 | 8692(10) | 6433(3) | 4929(3) | 30.5(17) |
| C20 | 9410(10) | 6778(3) | 4634(3) | 26.0(16) |
| C21 | 5138(11) | 7343(3) | 4693(4) | 37(2) |
| C22 | 4312(12) | 6982(3) | 4900(4) | 35(2) |
| C23 | 5106(10) | 6884(3) | 5450(4) | 30.7(18) |
| C24 | 6359(11) | 7183(3) | 5574(4) | 32.4(19) |
| C25 | 6400(12) | 7467(3) | 5103(4) | 34(2) |
| C26 | 7816(11) | 7716(3) | 3545(3) | 31.9(19) |
| C27 | 11404(11) | 7355(3) | 3640(3) | 32.9(19) |
| C28 | 5834(10) | 6505(2) | 3597(3) | 27.4(16) |
| C29 | 5110(10) | 6305(3) | 2610(3) | 35(2) |
| C30 | 6287(13) | 5798(3) | 3276(4) | 42(2) |
| Zn3 | 886.2(11) | 4689.0(2) | 7171.5(3) | 16.45(17) |
| Zn4 | 16.3(10) | 5389.2(2) | 7890.9(3) | 16.15(16) |
| Fe3 | 2715.5(14) | 5157.0(3) | 5181.0(4) | 18.8(2) |
| Fe4 | 2536.7(13) | 4807.7(3) | 9862.5(4) | 17.9(2) |
| Cl3 | -1018(3) | 4242.5(6) | 6841.8(9) | 31.3(4) |
| Cl4 | -2640(2) | 5596.8(6) | 8013.6(8) | 26.5(4) |
| Si3 | 359(3) | 5503.8(6) | 6427.7(8) | 17.1(4) |
| Si4 | 176(3) | 4532.3(6) | 8580.6(9) | 17.1(4) |
| O3 | 711(6) | 5302.2(15) | 7071(2) | 18.4(10) |
| O4 | 667(6) | 4804.7(15) | 8010(2) | 17.1(10) |
| N3 | 3342(8) | 4557.9(19) | 6923(3) | 20.7(13) |
| N4 | 1758(8) | 5712.2(18) | 8401(2) | 18.3(12) |
| C31 | 1081(9) | 5109(2) | 5885(3) | 17.0(14) |
| C32 | 2513(9) | 4829(2) | 5931(3) | 18.6(14) |
| C33 | 2492(10) | 4557(2) | 5441(3) | 23.1(16) |
| C34 | 1086(10) | 4667(2) | 5083(3) | 24.7(16) |
| C35 | 229(9) | 5004(2) | 5349(3) | 21.6(15) |
| C36 | 4350(11) | 5646(3) | 5259(4) | 30.2(18) |
| C37 | 5178(10) | 5296(3) | 5016(4) | 27.7(18) |
| C38 | 4362(12) | 5187(3) | 4493(3) | 34(2) |
| C39 | 3012(12) | 5466(3) | 4409(4) | 38(2) |
| C40 | 3007(11) | 5751(3) | 4883(4) | 38(2) |
| C41 | 1533(11) | 6006(2) | 6389(3) | 27.1(17) |
| C42 | -1954(10) | 5579(3) | 6291(3) | 26.2(17) |
| C43 | 3831(9) | 4827(2) | 6414(3) | 19.5(14) |
| C44 | 4572(10) | 4640(3) | 7406(3) | 29.1(18) |
| C45 | 3451(12) | 4122(2) | 6751(4) | 31.4(19) |
| C46 | 662(9) | 4867(2) | 9231(3) | 16.1(13) |
| C47 | 1709(9) | 5234(2) | 9262(3) | 19.5(15) |
| C48 | 1617(9) | 5398(2) | 9839(3) | 22.2(15) |
| C49 | 510(9) | 5141(2) | 10176(3) | 21.6(15) |
| C50 | -78(9) | 4817(3) | 9797(3) | 20.8(15) |
| C51 | 4310(10) | 4383(2) | 9618(4) | 24.6(16) |
| C52 | 5137(9) | 4742(2) | 9832(3) | 21.3(16) |
| C53 | 4598(10) | 4806(3) | 10412(3) | 28.0(17) |
| C54 | 3462(11) | 4486(3) | 10560(4) | 36(2) |
| C55 | 3278(11) | 4223(3) | 10064(4) | 34(2) |
| C56 | 1407(11) | 4036(2) | 8558(3) | 26.9(17) |
| C57 | -2145(10) | 4421(2) | 8591(3) | 23.7(16) |
| C58 | 2773(9) | 5425(2) | 8788(3) | 17.1(13) |
| C59 | 922(10) | 6035(2) | 8747(3) | 22.8(16) |
| C60 | 2975(9) | 5915(2) | 7998(3) | 23.8(16) |
| Zn5 | -882.5(11) | 3635.5(3) | 2151.9(3) | 19.16(18) |
| Zn6 | -70.1(11) | 2942.6(3) | 2891.2(3) | 18.17(17) |
| Fe5 | -2868.5(13) | 3173.8(3) | 169.8(4) | 16.9(2) |
| Fe6 | -2423.5(13) | 3542.1(3) | 4853.3(4) | 19.8(2) |
| Cl5 | 1104(3) | 4036.7(9) | 1782.3(10) | 48.1(6) |
| Cl6 | 2585(2) | 2734.4(6) | 3019.0(9) | 27.9(4) |
| Si5 | -549(3) | 2810.7(7) | 1436.3(8) | 18.8(4) |
| Si6 | -135(3) | 3809.1(6) | 3559.6(9) | 19.1(4) |
| O5 | -831(6) | 3026.0(16) | 2074(2) | 22.1(11) |
| O6 | -682(7) | 3530.9(15) | 2995(2) | 19.4(10) |
| N5 | -3330(8) | 3788(2) | 1904(3) | 23.7(14) |
| N6 | -1793(8) | 2623.1(19) | 3407(2) | 19.1(12) |
| C61 | -1234(9) | 3207(2) | 878(3) | 18.9(14) |
| C62 | -2572(9) | 3505(2) | 926(3) | 18.9(15) |
| C63 | -2503(10) | 3771(2) | 419(3) | 21.4(15) |
| C64 | -1118(10) | 3637(2) | 65(3) | 25.0(16) |
| C65 | -357(9) | 3294(2) | 343(3) | 21.1(15) |
| C66 | -4569(10) | 2702(3) | 261(3) | 26.3(17) |
| C67 | -5414(9) | 3057(3) | 41(3) | 25.3(17) |
| C68 | -4640(10) | 3165(3) | -495(3) | 26.0(17) |
| C69 | -3323(11) | 2873(3) | -611(3) | 29.0(18) |
| C70 | -3293(10) | 2589(3) | -137(4) | 30.9(19) |
| C71 | -1802(11) | 2318(2) | 1401(3) | 26.6(17) |
| C72 | 1781(10) | 2716(3) | 1318(3) | 28.7(18) |
| C73 | -3857(9) | 3522(2) | 1394(3) | 22.5(15) |
| C74 | -3382(12) | 4233(3) | 1732(4) | 34(2) |
| C75 | -4507(11) | 3711(3) | 2392(4) | 37(2) |
| C76 | -579(9) | 3482(2) | 4216(3) | 16.9(14) |
| C77 | -1616(9) | 3113(2) | 4256(3) | 15.8(13) |
| C78 | -1454(9) | 2962(2) | 4843(3) | 21.6(15) |
| C79 | -361(10) | 3220(2) | 5160(3) | 23.2(16) |
| C80 | 181(9) | 3539(2) | 4783(3) | 18.3(14) |
| C81 | -4275(11) | 3957(3) | 4595(4) | 30.8(18) |
| C82 | -5014(10) | 3595(3) | 4805(4) | 29.5(19) |
| C83 | -4471(11) | 3540(3) | 5399(4) | 37(2) |
| C84 | -3372(11) | 3867(3) | 5551(4) | 41(2) |
| C85 | -3234(11) | 4129(3) | 5048(5) | 45(3) |
| C86 | -1314(12) | 4308(2) | 3523(4) | 30.5(18) |
| C87 | 2205(11) | 3914(3) | 3562(4) | 31.9(19) |
| C88 | -2718(9) | 2919(2) | 3800(3) | 20.1(14) |
| C89 | -925(11) | 2300(2) | 3763(4) | 27.9(18) |
| C90 | -3042(10) | 2428(3) | 3009(3) | 27.6(17) |
| O7 | 9539(7) | 6671(2) | 7515(3) | 40.4(13) |
| C91 | 7020(13) | 6592(3) | 6943(4) | 41(2) |
| C92 | 7992(10) | 6666(3) | 7497(4) | 30.8(16) |
| C93 | 6952(13) | 6730(3) | 8033(4) | 41(2) |
| O8 | 5046(10) | 3574(2) | 7968(3) | 51.7(18) |
| C94 | 5964(13) | 3239(3) | 7108(5) | 48(2) |
| C95 | 6198(13) | 3421(3) | 7698(4) | 36(2) |
| C96 | 7978(14) | 3385(3) | 7954(5) | 52(3) |
| O9A | 4972(18) | 4789(4) | 2945(6) | 54(3) |
| O9B | 4630(30) | 5204(7) | 2002(11) | 54(3) |
| C97A | 2060(20) | 4964(5) | 2896(8) | 49(4) |
| C97B | 4120(50) | 4913(14) | 2810(20) | 49(4) |
| C98A | 3710(30) | 4933(7) | 2688(13) | 52(6) |
| C98B | 3390(40) | 5061(10) | 2258(19) | 52(6) |
| C99A | 4010(30) | 5089(8) | 2052(14) | 64(6) |
| C99B | 1730(40) | 5052(8) | 2053(15) | 64(6) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Zn1 | 15.7(4) | 20.0(4) | 14.2(4) | 2.3(3) | 0.0(3) | -0.5(3) |
| Zn2 | 18.1(4) | 22.6(4) | 16.2(4) | 3.0(3) | 2.8(3) | -1.2(3) |
| Fe1 | 15.9(5) | 20.3(5) | 16.0(4) | -2.7(4) | 0.3(4) | -2.1(4) |
| Fe2 | 16.3(5) | 28.1(6) | 15.6(5) | -1.2(4) | 1.6(4) | 2.0(4) |
| Cl1 | 17.9(9) | 34.8(10) | 35.4(10) | 9.8(8) | 1.5(7) | -2.6(8) |
| Cl2 | 34.3(12) | 60.1(15) | 38.6(11) | 25.9(11) | 7.7(9) | 17.8(11) |
| Si1 | 21.4(10) | 17.9(10) | 18.6(9) | 0.6(8) | 2.2(8) | 0.8(8) |
| Si2 | 21.1(10) | 23.7(10) | 14.8(9) | -0.2(8) | -1.3(8) | -4.8(8) |
| O1 | 23(2) | 20(2) | 15(2) | 0.9(19) | 0.8(19) | 2(2) |
| O2 | 26(3) | 22(3) | 15(2) | -2(2) | 2(2) | -5(2) |
| N1 | 15(3) | 24(3) | 14(3) | -1(2) | -2(2) | 2(2) |
| N2 | 24(3) | 39(4) | 22(3) | -8(3) | 4(3) | -10(3) |
| C1 | 15(3) | 19(3) | 18(3) | -3(3) | 1(3) | 1(3) |
| C2 | 14(3) | 20(3) | 17(3) | -5(3) | -3(2) | -3(3) |
| C3 | 20(3) | 18(3) | 17(3) | -1(3) | -3(3) | -5(3) |
| C4 | 15(3) | 29(4) | 18(3) | -1(3) | -2(3) | -5(3) |
| C5 | 12(3) | 20(3) | 19(3) | -3(3) | -1(2) | -2(3) |
| C6 | 22(4) | 33(4) | 35(4) | 1(4) | 1(3) | -9(3) |
| C7 | 15(3) | 34(4) | 39(4) | -10(4) | -6(3) | -2(3) |
| C8 | 31(4) | 33(5) | 26(4) | -8(4) | -10(3) | -5(4) |
| C9 | 25(4) | 40(5) | 28(4) | -14(4) | -2(3) | -9(4) |
| C10 | 29(4) | 21(4) | 43(5) | -14(4) | -3(4) | -6(3) |
| C11 | 42(5) | 22(4) | 30(4) | -1(3) | 7(4) | -2(4) |
| C12 | 20(4) | 47(5) | 23(4) | -2(3) | -4(3) | 9(3) |
| C13 | 18(3) | 17(3) | 23(3) | -2(3) | -6(3) | 3(3) |
| C14 | 28(4) | 19(4) | 27(4) | 4(3) | -3(3) | 0(3) |
| C15 | 24(4) | 29(4) | 21(3) | -9(3) | -3(3) | 7(3) |
| C16 | 18(3) | 27(4) | 18(3) | 1(3) | 3(3) | 4(3) |
| C17 | 18(3) | 26(4) | 24(3) | -1(3) | 10(3) | 4(3) |
| C18 | 27(4) | 28(4) | 31(4) | 4(3) | 18(3) | 1(3) |
| C19 | 26(4) | 38(5) | 27(4) | 9(4) | 6(3) | 9(4) |
| C20 | 20(4) | 38(5) | 19(3) | 2(3) | 4(3) | 0(3) |
| C21 | 25(4) | 45(5) | 41(5) | 0(4) | 2(4) | 19(4) |
| C22 | 28(5) | 35(5) | 41(5) | -10(4) | 2(4) | 9(4) |
| C23 | 21(4) | 39(5) | 32(4) | -8(4) | 6(3) | 1(4) |
| C24 | 25(4) | 48(5) | 24(4) | -11(4) | 2(3) | 0(4) |
| C25 | 36(5) | 33(5) | 34(5) | -11(4) | 11(4) | 3(4) |
| C26 | 40(5) | 37(5) | 19(4) | -1(3) | -6(3) | -3(4) |
| C27 | 29(4) | 48(5) | 21(4) | 0(4) | 4(3) | -12(4) |
| C28 | 31(4) | 32(4) | 19(3) | -9(3) | 6(3) | -4(3) |
| C29 | 23(4) | 60(6) | 21(4) | -18(4) | 1(3) | -13(4) |
| C30 | 53(6) | 30(4) | 44(5) | -6(4) | 30(5) | -14(4) |
| Zn3 | 17.6(4) | 17.5(4) | 14.2(4) | -1.1(3) | 1.0(3) | 0.1(3) |
| Zn4 | 15.9(4) | 18.3(4) | 14.3(4) | -1.3(3) | -0.3(3) | 1.9(3) |
| Fe3 | 16.9(5) | 24.4(6) | 15.0(5) | 3.4(4) | 1.3(4) | -0.2(4) |
| Fe4 | 16.1(5) | 21.0(5) | 16.4(5) | 2.6(4) | -2.7(4) | 2.5(4) |
| Cl3 | 28.4(10) | 36.4(11) | 29.1(9) | -11.3(8) | 1.8(8) | -10.7(8) |
| Cl4 | 17.9(8) | 31.2(10) | 30.5(9) | -7.2(8) | 0.0(7) | 3.6(7) |
| Si3 | 18.1(10) | 17.4(9) | 15.8(9) | 1.1(7) | 0.2(7) | 0.4(8) |
| Si4 | 17.2(10) | 17.9(10) | 16.2(9) | -0.4(8) | -0.7(7) | 0.1(8) |
| O3 | 19(3) | 18(2) | 18(2) | 0(2) | -1(2) | 1.6(19) |
| O4 | 19(2) | 19(2) | 14(2) | -1.0(19) | 1.9(18) | -2(2) |
| N3 | 19(3) | 22(3) | 21(3) | 2(2) | 2(2) | 3(3) |
| N4 | 17(3) | 19(3) | 19(3) | 2(2) | -5(2) | 0(2) |
| C31 | 15(3) | 16(3) | 19(3) | 6(3) | 2(3) | -4(3) |
| C32 | 19(3) | 20(3) | 17(3) | 2(3) | 3(3) | 0(3) |
| C33 | 27(4) | 23(4) | 19(3) | 1(3) | 7(3) | -3(3) |
| C34 | 25(4) | 26(4) | 23(4) | -6(3) | 3(3) | -8(3) |
| C35 | 11(3) | 29(4) | 25(4) | 1(3) | 0(3) | -1(3) |
| C36 | 30(4) | 27(4) | 33(4) | 0(3) | 11(4) | -10(4) |
| C37 | 16(4) | 35(5) | 32(4) | 12(4) | 10(3) | 0(3) |
| C38 | 34(5) | 49(5) | 18(4) | 6(3) | 10(3) | -1(4) |
| C39 | 32(5) | 59(6) | 23(4) | 19(4) | 3(3) | -2(4) |
| C40 | 22(4) | 37(5) | 56(6) | 20(4) | 16(4) | 5(4) |
| C41 | 36(4) | 25(4) | 21(4) | 2(3) | -5(3) | -3(3) |
| C42 | 20(4) | 35(4) | 23(4) | -1(3) | -3(3) | 4(3) |
| C43 | 21(3) | 21(3) | 16(3) | 2(3) | 0(3) | 2(3) |
| C44 | 17(4) | 49(5) | 21(4) | 10(3) | 3(3) | 3(4) |
| C45 | 40(5) | 23(4) | 31(4) | 4(3) | 7(4) | 9(4) |
| C46 | 14(3) | 19(3) | 16(3) | 1(3) | -2(3) | 1(3) |
| C47 | 18(4) | 18(3) | 23(3) | 2(3) | -7(3) | 3(3) |
| C48 | 24(4) | 22(4) | 21(3) | -2(3) | -2(3) | 5(3) |
| C49 | 18(3) | 28(4) | 19(3) | -5(3) | -2(3) | 6(3) |
| C50 | 14(3) | 30(4) | 19(3) | 0(3) | -1(3) | 3(3) |
| C51 | 17(4) | 26(4) | 31(4) | -1(3) | -6(3) | 5(3) |
| C52 | 14(3) | 24(4) | 26(4) | 2(3) | -4(3) | 1(3) |
| C53 | 26(4) | 36(4) | 23(4) | 2(3) | -12(3) | 6(4) |
| C54 | 28(4) | 56(6) | 25(4) | 22(4) | -1(3) | 8(4) |
| C55 | 25(4) | 23(4) | 55(6) | 19(4) | -9(4) | 2(3) |
| C56 | 31(4) | 23(4) | 27(4) | 5(3) | 1(3) | 2(3) |
| C57 | 22(4) | 27(4) | 21(4) | -2(3) | 0(3) | -5(3) |
| C58 | 16(3) | 16(3) | 19(3) | 2(3) | -1(3) | 2(3) |
| C59 | 31(4) | 16(3) | 21(3) | -1(3) | -5(3) | 2(3) |
| C60 | 16(4) | 29(4) | 26(4) | 5(3) | -2(3) | -3(3) |
| Zn5 | 19.6(4) | 23.9(4) | 14.0(4) | 1.3(3) | -2.5(3) | 3.5(3) |
| Zn6 | 17.8(4) | 22.2(4) | 14.5(4) | 1.2(3) | 0.2(3) | 2.5(3) |
| Fe5 | 14.3(5) | 21.9(5) | 14.4(5) | -1.1(4) | -1.0(4) | -1.1(4) |
| Fe6 | 18.8(5) | 24.6(6) | 16.1(5) | -3.8(4) | 0.3(4) | 2.6(4) |
| Cl5 | 33.4(12) | 74.8(18) | 36.0(12) | 26.3(12) | -4.9(9) | -18.5(12) |
| Cl6 | 19.5(9) | 33.2(10) | 30.9(10) | 8.5(8) | 0.1(7) | 4.5(8) |
| Si5 | 17.2(10) | 25.5(11) | 13.8(9) | -0.9(8) | 0.9(8) | 5.8(8) |
| Si6 | 22.3(11) | 19.5(10) | 15.4(9) | -0.1(8) | -3.0(8) | -2.4(8) |
| O5 | 25(3) | 29(3) | 13(2) | 0(2) | -2(2) | 11(2) |
| O6 | 26(3) | 18(2) | 14(2) | 1.7(19) | 1(2) | 4(2) |
| N5 | 25(3) | 29(3) | 16(3) | -6(3) | -8(2) | 11(3) |
| N6 | 19(3) | 21(3) | 17(3) | 0(2) | 0(2) | -2(2) |
| C61 | 18(3) | 23(4) | 16(3) | -3(3) | -3(3) | -3(3) |
| C62 | 15(3) | 25(4) | 16(3) | -5(3) | -6(3) | -1(3) |
| C63 | 28(4) | 16(3) | 20(3) | -2(3) | -5(3) | 1(3) |
| C64 | 22(4) | 32(4) | 22(4) | 4(3) | -5(3) | -11(3) |
| C65 | 11(3) | 30(4) | 22(4) | 1(3) | -1(3) | -4(3) |
| C66 | 25(4) | 29(4) | 24(4) | 4(3) | -3(3) | -11(3) |
| C67 | 12(3) | 38(5) | 26(4) | -2(3) | -3(3) | -8(3) |
| C68 | 24(4) | 34(4) | 20(3) | 1(3) | -12(3) | -3(3) |
| C69 | 30(4) | 35(5) | 22(4) | -8(3) | -2(3) | -4(3) |
| C70 | 24(4) | 22(4) | 46(5) | -7(4) | -12(4) | 1(3) |
| C71 | 36(5) | 21(4) | 23(4) | -2(3) | 0(3) | 2(3) |
| C72 | 17(4) | 48(5) | 22(4) | -2(3) | 2(3) | 8(3) |
| C73 | 16(3) | 30(4) | 21(3) | -5(3) | -6(3) | 2(3) |
| C74 | 37(5) | 26(4) | 39(5) | -5(4) | -22(4) | 13(4) |
| C75 | 21(4) | 61(6) | 29(4) | -7(4) | -2(3) | 16(4) |
| C76 | 16(3) | 21(3) | 14(3) | -2(3) | -1(3) | 6(3) |
| C77 | 16(3) | 20(3) | 11(3) | 1(3) | -1(2) | 7(3) |
| C78 | 19(4) | 23(4) | 23(3) | 4(3) | 5(3) | 3(3) |
| C79 | 23(4) | 31(4) | 15(3) | 5(3) | -4(3) | 11(3) |
| C80 | 13(3) | 25(4) | 16(3) | -3(3) | -5(3) | 2(3) |
| C81 | 27(4) | 27(4) | 39(5) | -1(4) | 5(4) | 11(3) |
| C82 | 18(4) | 39(5) | 31(4) | -12(4) | 3(3) | 5(3) |
| C83 | 27(4) | 60(6) | 23(4) | -2(4) | 6(3) | 5(4) |
| C84 | 22(4) | 66(7) | 34(5) | -24(5) | 0(4) | 13(4) |
| C85 | 18(4) | 33(5) | 85(8) | -16(5) | 4(5) | 2(4) |
| C86 | 44(5) | 22(4) | 25(4) | 1(3) | -8(4) | 0(4) |
| C87 | 28(4) | 44(5) | 24(4) | 3(4) | -4(3) | -9(4) |
| C88 | 18(3) | 24(4) | 18(3) | 1(3) | 6(3) | 1(3) |
| C89 | 33(5) | 21(4) | 30(4) | 3(3) | 11(3) | 4(3) |
| C90 | 23(4) | 31(4) | 29(4) | -10(3) | 1(3) | -6(3) |
| O7 | 34(3) | 39(3) | 48(3) | 3(2) | -2(4) | 5(4) |
| C91 | 41(5) | 24(4) | 58(6) | -3(4) | -14(5) | 5(4) |
| C92 | 38(4) | 19(3) | 36(4) | 4(3) | -5(4) | 0(4) |
| C93 | 45(6) | 44(5) | 35(5) | 0(4) | 10(4) | -8(4) |
| O8 | 54(5) | 44(4) | 57(4) | -6(3) | 7(4) | 8(4) |
| C94 | 44(6) | 42(6) | 58(6) | -5(5) | -9(5) | 2(5) |
| C95 | 40(5) | 24(4) | 46(5) | 10(4) | 1(4) | -2(4) |
| C96 | 53(6) | 37(5) | 67(7) | 5(5) | -25(6) | -7(5) |
| O9A | 58(8) | 43(6) | 60(6) | -4(5) | -2(6) | -2(6) |
| O9B | 58(8) | 43(6) | 60(6) | -4(5) | -2(6) | -2(6) |
| C97A | 49(10) | 32(8) | 66(10) | -14(7) | 17(8) | -4(7) |
| C97B | 49(10) | 32(8) | 66(10) | -14(7) | 17(8) | -4(7) |
| C98A | 40(11) | 18(7) | 98(17) | -5(7) | -27(10) | 1(7) |
| C98B | 40(11) | 18(7) | 98(17) | -5(7) | -27(10) | 1(7) |
| C99A | 55(13) | 30(9) | 105(17) | -11(10) | -34(12) | 5(9) |
| C99B | 55(13) | 30(9) | 105(17) | -11(10) | -34(12) | 5(9) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Zn1 | Zn2 | 2.8606(12) | N3 | C45 | 1.467(10) | |
| Zn1 | Cl1 | 2.204(2) | N4 | C58 | 1.508(8) | |
| Zn1 | O1 | 1.970(5) | N4 | C59 | 1.466(9) | |
| Zn1 | O2 | 1.974(5) | N4 | C60 | 1.483(9) | |
| Zn1 | N1 | 2.060(6) | C31 | C32 | 1.447(10) | |
| Zn2 | Cl2 | 2.190(2) | C31 | C35 | 1.432(10) | |
| Zn2 | O1 | 1.964(4) | C32 | C33 | 1.424(10) | |
| Zn2 | O2 | 1.998(5) | C32 | C43 | 1.508(9) | |
| Zn2 | N2 | 2.049(7) | C33 | C34 | 1.415(11) | |
| Fe1 | C1 | 2.072(7) | C34 | C35 | 1.418(11) | |
| Fe1 | C2 | 2.036(6) | C36 | C37 | 1.419(12) | |
| Fe1 | C3 | 2.032(7) | C36 | C40 | 1.398(13) | |
| Fe1 | C4 | 2.038(7) | C37 | C38 | 1.399(12) | |
| Fe1 | C5 | 2.047(6) | C38 | C39 | 1.403(13) | |
| Fe1 | C6 | 2.051(8) | C39 | C40 | 1.424(14) | |
| Fe1 | C7 | 2.056(8) | C46 | C47 | 1.445(10) | |
| Fe1 | C8 | 2.055(8) | C46 | C50 | 1.430(9) | |
| Fe1 | C9 | 2.049(8) | C47 | C48 | 1.424(10) | |
| Fe1 | C10 | 2.039(8) | C47 | C58 | 1.504(10) | |
| Fe2 | C16 | 2.052(7) | C48 | C49 | 1.430(11) | |
| Fe2 | C17 | 2.019(7) | C49 | C50 | 1.431(10) | |
| Fe2 | C18 | 2.040(8) | C51 | C52 | 1.417(11) | |
| Fe2 | C19 | 2.054(8) | C51 | C55 | 1.405(12) | |
| Fe2 | C20 | 2.058(8) | C52 | C53 | 1.408(11) | |
| Fe2 | C21 | 2.032(8) | C53 | C54 | 1.407(13) | |
| Fe2 | C22 | 2.046(9) | C54 | C55 | 1.424(14) | |
| Fe2 | C23 | 2.032(8) | Zn5 | Zn6 | 2.8759(13) | |
| Fe2 | C24 | 2.056(8) | Zn5 | Cl5 | 2.200(2) | |
| Fe2 | C25 | 2.048(9) | Zn5 | O5 | 1.980(5) | |
| Si1 | O1 | 1.630(5) | Zn5 | O6 | 1.962(5) | |
| Si1 | C1 | 1.874(7) | Zn5 | N5 | 2.057(6) | |
| Si1 | C11 | 1.868(8) | Zn6 | Cl6 | 2.206(2) | |
| Si1 | C12 | 1.870(8) | Zn6 | O5 | 1.977(5) | |
| Si2 | O2 | 1.629(5) | Zn6 | O6 | 1.977(5) | |
| Si2 | C16 | 1.887(8) | Zn6 | N6 | 2.075(6) | |
| Si2 | C26 | 1.864(9) | Fe5 | C61 | 2.061(7) | |
| Si2 | C27 | 1.847(8) | Fe5 | C62 | 2.045(7) | |
| N1 | C13 | 1.510(8) | Fe5 | C63 | 2.035(7) | |
| N1 | C14 | 1.477(9) | Fe5 | C64 | 2.048(8) | |
| N1 | C15 | 1.487(9) | Fe5 | C65 | 2.044(7) | |
| N2 | C28 | 1.504(9) | Fe5 | C66 | 2.039(8) | |
| N2 | C29 | 1.504(10) | Fe5 | C67 | 2.051(7) | |
| N2 | C30 | 1.454(11) | Fe5 | C68 | 2.053(7) | |
| C1 | C2 | 1.454(10) | Fe5 | C69 | 2.062(8) | |
| C1 | C5 | 1.427(9) | Fe5 | C70 | 2.043(8) | |
| C2 | C3 | 1.418(9) | Fe6 | C76 | 2.069(7) | |
| C2 | C13 | 1.494(9) | Fe6 | C77 | 2.049(7) | |
| C3 | C4 | 1.417(10) | Fe6 | C78 | 2.024(8) | |
| C4 | C5 | 1.421(10) | Fe6 | C79 | 2.043(7) | |
| C6 | C7 | 1.431(12) | Fe6 | C80 | 2.050(7) | |
| C6 | C10 | 1.394(12) | Fe6 | C81 | 2.061(8) | |
| C7 | C8 | 1.415(12) | Fe6 | C82 | 2.041(8) | |
| C8 | C9 | 1.417(12) | Fe6 | C83 | 2.038(8) | |
| C9 | C10 | 1.431(12) | Fe6 | C84 | 2.055(8) | |
| C16 | C17 | 1.432(11) | Fe6 | C85 | 2.051(9) | |
| C16 | C20 | 1.413(10) | Si5 | O5 | 1.631(5) | |
| C17 | C18 | 1.415(10) | Si5 | C61 | 1.885(7) | |
| C17 | C28 | 1.523(10) | Si5 | C71 | 1.873(8) | |
| C18 | C19 | 1.420(12) | Si5 | C72 | 1.874(8) | |
| C19 | C20 | 1.422(11) | Si6 | O6 | 1.629(5) | |
| C21 | C22 | 1.416(13) | Si6 | C76 | 1.870(7) | |
| C21 | C25 | 1.418(13) | Si6 | C86 | 1.860(8) | |
| C22 | C23 | 1.436(12) | Si6 | C87 | 1.866(9) | |
| C23 | C24 | 1.408(12) | N5 | C73 | 1.505(9) | |
| C24 | C25 | 1.413(13) | N5 | C74 | 1.496(10) | |
| Zn3 | Zn4 | 2.8831(12) | N5 | C75 | 1.473(11) | |
| Zn3 | Cl3 | 2.207(2) | N6 | C88 | 1.500(9) | |
| Zn3 | O3 | 2.001(5) | N6 | C89 | 1.486(10) | |
| Zn3 | O4 | 1.962(5) | N6 | C90 | 1.475(9) | |
| Zn3 | N3 | 2.056(6) | C61 | C62 | 1.429(10) | |
| Zn4 | Cl4 | 2.208(2) | C61 | C65 | 1.435(10) | |
| Zn4 | O3 | 1.975(5) | C62 | C63 | 1.446(10) | |
| Zn4 | O4 | 1.976(5) | C62 | C73 | 1.475(10) | |
| Zn4 | N4 | 2.072(6) | C63 | C64 | 1.425(11) | |
| Fe3 | C31 | 2.069(7) | C64 | C65 | 1.408(11) | |
| Fe3 | C32 | 2.023(7) | C66 | C67 | 1.418(11) | |
| Fe3 | C33 | 2.039(8) | C66 | C70 | 1.404(12) | |
| Fe3 | C34 | 2.047(8) | C67 | C68 | 1.415(11) | |
| Fe3 | C35 | 2.050(7) | C68 | C69 | 1.427(12) | |
| Fe3 | C36 | 2.042(8) | C69 | C70 | 1.420(12) | |
| Fe3 | C37 | 2.020(8) | C76 | C77 | 1.446(10) | |
| Fe3 | C38 | 2.044(8) | C76 | C80 | 1.435(9) | |
| Fe3 | C39 | 2.043(8) | C77 | C78 | 1.434(9) | |
| Fe3 | C40 | 2.052(9) | C77 | C88 | 1.491(10) | |
| Fe4 | C46 | 2.063(7) | C78 | C79 | 1.395(11) | |
| Fe4 | C47 | 2.049(7) | C79 | C80 | 1.412(11) | |
| Fe4 | C48 | 2.041(8) | C81 | C82 | 1.392(12) | |
| Fe4 | C49 | 2.052(7) | C81 | C85 | 1.427(13) | |
| Fe4 | C50 | 2.055(7) | C82 | C83 | 1.431(11) | |
| Fe4 | C51 | 2.035(8) | C83 | C84 | 1.407(14) | |
| Fe4 | C52 | 2.051(7) | C84 | C85 | 1.432(15) | |
| Fe4 | C53 | 2.041(7) | O7 | C92 | 1.214(9) | |
| Fe4 | C54 | 2.035(8) | C91 | C92 | 1.493(12) | |
| Fe4 | C55 | 2.030(8) | C92 | C93 | 1.491(12) | |
| Si3 | O3 | 1.631(5) | O8 | C95 | 1.205(11) | |
| Si3 | C31 | 1.870(7) | C94 | C95 | 1.482(14) | |
| Si3 | C41 | 1.868(8) | C95 | C96 | 1.514(14) | |
| Si3 | C42 | 1.855(8) | O9A | C98A | 1.24(2) | |
| Si4 | O4 | 1.622(5) | O9B | C98B | 1.23(4) | |
| Si4 | C46 | 1.878(7) | C97A | C98A | 1.39(3) | |
| Si4 | C56 | 1.874(8) | C97B | C98B | 1.47(5) | |
| Si4 | C57 | 1.856(8) | C98A | C99A | 1.56(4) | |
| N3 | C43 | 1.504(9) | C98B | C99B | 1.38(4) | |
| N3 | C44 | 1.485(9) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | Zn1 | Zn2 | 119.69(6) | C41 | Si3 | C31 | 114.2(3) | |
| O1 | Zn1 | Zn2 | 43.27(13) | C42 | Si3 | C31 | 106.0(3) | |
| O1 | Zn1 | Cl1 | 118.40(16) | C42 | Si3 | C41 | 111.1(4) | |
| O1 | Zn1 | O2 | 85.95(18) | O4 | Si4 | C46 | 106.0(3) | |
| O1 | Zn1 | N1 | 105.7(2) | O4 | Si4 | C56 | 108.6(3) | |
| O2 | Zn1 | Zn2 | 44.27(14) | O4 | Si4 | C57 | 110.7(3) | |
| O2 | Zn1 | Cl1 | 116.37(16) | C56 | Si4 | C46 | 114.5(3) | |
| O2 | Zn1 | N1 | 113.9(2) | C57 | Si4 | C46 | 107.2(3) | |
| N1 | Zn1 | Zn2 | 126.66(17) | C57 | Si4 | C56 | 109.8(4) | |
| N1 | Zn1 | Cl1 | 113.39(17) | Zn4 | O3 | Zn3 | 93.0(2) | |
| Cl2 | Zn2 | Zn1 | 121.37(7) | Si3 | O3 | Zn3 | 120.7(3) | |
| O1 | Zn2 | Zn1 | 43.44(14) | Si3 | O3 | Zn4 | 138.8(3) | |
| O1 | Zn2 | Cl2 | 116.21(16) | Zn3 | O4 | Zn4 | 94.1(2) | |
| O1 | Zn2 | O2 | 85.47(19) | Si4 | O4 | Zn3 | 134.8(3) | |
| O1 | Zn2 | N2 | 111.5(2) | Si4 | O4 | Zn4 | 124.6(3) | |
| O2 | Zn2 | Zn1 | 43.61(14) | C43 | N3 | Zn3 | 109.8(4) | |
| O2 | Zn2 | Cl2 | 120.87(17) | C44 | N3 | Zn3 | 111.2(4) | |
| O2 | Zn2 | N2 | 104.6(2) | C44 | N3 | C43 | 107.7(6) | |
| N2 | Zn2 | Zn1 | 124.0(2) | C45 | N3 | Zn3 | 109.2(5) | |
| N2 | Zn2 | Cl2 | 114.6(2) | C45 | N3 | C43 | 109.5(6) | |
| C2 | Fe1 | C1 | 41.4(3) | C45 | N3 | C44 | 109.5(6) | |
| C2 | Fe1 | C4 | 68.6(3) | C58 | N4 | Zn4 | 111.3(4) | |
| C2 | Fe1 | C5 | 68.7(3) | C59 | N4 | Zn4 | 111.5(5) | |
| C2 | Fe1 | C6 | 117.5(3) | C59 | N4 | C58 | 110.9(5) | |
| C2 | Fe1 | C7 | 109.1(3) | C59 | N4 | C60 | 108.2(6) | |
| C2 | Fe1 | C8 | 130.4(3) | C60 | N4 | Zn4 | 107.4(4) | |
| C2 | Fe1 | C9 | 168.6(3) | C60 | N4 | C58 | 107.3(5) | |
| C2 | Fe1 | C10 | 149.4(3) | Si3 | C31 | Fe3 | 131.0(4) | |
| C3 | Fe1 | C1 | 69.2(3) | C32 | C31 | Fe3 | 67.6(4) | |
| C3 | Fe1 | C2 | 40.8(3) | C32 | C31 | Si3 | 128.1(5) | |
| C3 | Fe1 | C4 | 40.7(3) | C35 | C31 | Fe3 | 68.9(4) | |
| C3 | Fe1 | C5 | 68.7(3) | C35 | C31 | Si3 | 126.0(5) | |
| C3 | Fe1 | C6 | 149.4(3) | C35 | C31 | C32 | 105.7(6) | |
| C3 | Fe1 | C7 | 116.1(3) | C31 | C32 | Fe3 | 71.0(4) | |
| C3 | Fe1 | C8 | 107.7(3) | C31 | C32 | C43 | 125.8(6) | |
| C3 | Fe1 | C9 | 129.5(3) | C33 | C32 | Fe3 | 70.1(4) | |
| C3 | Fe1 | C10 | 169.1(3) | C33 | C32 | C31 | 108.9(6) | |
| C4 | Fe1 | C1 | 68.6(3) | C33 | C32 | C43 | 125.3(7) | |
| C4 | Fe1 | C5 | 40.7(3) | C43 | C32 | Fe3 | 124.5(5) | |
| C4 | Fe1 | C6 | 169.4(3) | C32 | C33 | Fe3 | 68.9(4) | |
| C4 | Fe1 | C7 | 147.9(3) | C34 | C33 | Fe3 | 70.0(4) | |
| C4 | Fe1 | C8 | 115.4(3) | C34 | C33 | C32 | 107.7(7) | |
| C4 | Fe1 | C9 | 107.7(3) | C33 | C34 | Fe3 | 69.4(4) | |
| C4 | Fe1 | C10 | 130.7(3) | C33 | C34 | C35 | 108.4(7) | |
| C5 | Fe1 | C1 | 40.5(3) | C35 | C34 | Fe3 | 69.9(4) | |
| C5 | Fe1 | C6 | 131.3(3) | C31 | C35 | Fe3 | 70.4(4) | |
| C5 | Fe1 | C7 | 170.7(3) | C34 | C35 | Fe3 | 69.6(4) | |
| C5 | Fe1 | C8 | 147.9(3) | C34 | C35 | C31 | 109.2(7) | |
| C5 | Fe1 | C9 | 116.0(3) | C37 | C36 | Fe3 | 68.8(5) | |
| C6 | Fe1 | C1 | 109.6(3) | C40 | C36 | Fe3 | 70.4(5) | |
| C6 | Fe1 | C7 | 40.8(3) | C40 | C36 | C37 | 107.4(8) | |
| C6 | Fe1 | C8 | 68.1(3) | C36 | C37 | Fe3 | 70.4(5) | |
| C7 | Fe1 | C1 | 132.0(3) | C38 | C37 | Fe3 | 70.8(5) | |
| C8 | Fe1 | C1 | 170.3(3) | C38 | C37 | C36 | 109.1(8) | |
| C8 | Fe1 | C7 | 40.3(3) | C37 | C38 | Fe3 | 69.0(4) | |
| C9 | Fe1 | C1 | 148.5(3) | C37 | C38 | C39 | 107.2(8) | |
| C9 | Fe1 | C6 | 68.0(3) | C39 | C38 | Fe3 | 69.9(5) | |
| C9 | Fe1 | C7 | 67.9(3) | C38 | C39 | Fe3 | 70.0(5) | |
| C9 | Fe1 | C8 | 40.4(3) | C38 | C39 | C40 | 108.5(8) | |
| C10 | Fe1 | C1 | 116.5(3) | C40 | C39 | Fe3 | 70.0(5) | |
| C10 | Fe1 | C5 | 109.0(3) | C36 | C40 | Fe3 | 69.6(5) | |
| C10 | Fe1 | C6 | 39.9(3) | C36 | C40 | C39 | 107.8(8) | |
| C10 | Fe1 | C7 | 67.9(3) | C39 | C40 | Fe3 | 69.3(5) | |
| C10 | Fe1 | C8 | 68.2(4) | N3 | C43 | C32 | 113.1(6) | |
| C10 | Fe1 | C9 | 41.0(4) | Si4 | C46 | Fe4 | 129.8(4) | |
| C16 | Fe2 | C19 | 68.6(3) | C47 | C46 | Fe4 | 68.9(4) | |
| C16 | Fe2 | C20 | 40.2(3) | C47 | C46 | Si4 | 128.7(5) | |
| C16 | Fe2 | C24 | 144.6(3) | C50 | C46 | Fe4 | 69.4(4) | |
| C17 | Fe2 | C16 | 41.2(3) | C50 | C46 | Si4 | 124.8(5) | |
| C17 | Fe2 | C18 | 40.8(3) | C50 | C46 | C47 | 106.4(6) | |
| C17 | Fe2 | C19 | 68.8(3) | C46 | C47 | Fe4 | 69.9(4) | |
| C17 | Fe2 | C20 | 68.2(3) | C46 | C47 | C58 | 128.2(6) | |
| C17 | Fe2 | C21 | 112.8(3) | C48 | C47 | Fe4 | 69.3(4) | |
| C17 | Fe2 | C22 | 107.8(3) | C48 | C47 | C46 | 108.6(6) | |
| C17 | Fe2 | C23 | 133.9(3) | C48 | C47 | C58 | 123.2(6) | |
| C17 | Fe2 | C24 | 174.0(3) | C58 | C47 | Fe4 | 125.7(5) | |
| C17 | Fe2 | C25 | 143.8(3) | C47 | C48 | Fe4 | 69.9(4) | |
| C18 | Fe2 | C16 | 68.6(3) | C47 | C48 | C49 | 108.4(7) | |
| C18 | Fe2 | C19 | 40.6(3) | C49 | C48 | Fe4 | 69.9(4) | |
| C18 | Fe2 | C20 | 67.8(3) | C48 | C49 | Fe4 | 69.2(4) | |
| C18 | Fe2 | C22 | 111.0(3) | C48 | C49 | C50 | 107.1(6) | |
| C18 | Fe2 | C24 | 135.1(3) | C50 | C49 | Fe4 | 69.7(4) | |
| C18 | Fe2 | C25 | 175.4(3) | C46 | C50 | Fe4 | 70.0(4) | |
| C19 | Fe2 | C20 | 40.5(3) | C46 | C50 | C49 | 109.5(7) | |
| C19 | Fe2 | C24 | 110.7(3) | C49 | C50 | Fe4 | 69.5(4) | |
| C21 | Fe2 | C16 | 111.3(3) | C52 | C51 | Fe4 | 70.3(4) | |
| C21 | Fe2 | C18 | 141.9(4) | C55 | C51 | Fe4 | 69.6(5) | |
| C21 | Fe2 | C19 | 177.5(4) | C55 | C51 | C52 | 108.3(7) | |
| C21 | Fe2 | C20 | 137.9(4) | C51 | C52 | Fe4 | 69.1(4) | |
| C21 | Fe2 | C22 | 40.6(4) | C53 | C52 | Fe4 | 69.5(4) | |
| C21 | Fe2 | C24 | 67.9(4) | C53 | C52 | C51 | 107.8(7) | |
| C21 | Fe2 | C25 | 40.7(4) | C52 | C53 | Fe4 | 70.3(4) | |
| C22 | Fe2 | C16 | 135.2(3) | C54 | C53 | Fe4 | 69.6(5) | |
| C22 | Fe2 | C19 | 141.2(4) | C54 | C53 | C52 | 108.3(8) | |
| C22 | Fe2 | C20 | 175.4(3) | C53 | C54 | Fe4 | 70.0(4) | |
| C22 | Fe2 | C24 | 68.6(3) | C53 | C54 | C55 | 107.9(7) | |
| C22 | Fe2 | C25 | 68.8(4) | C55 | C54 | Fe4 | 69.3(5) | |
| C23 | Fe2 | C16 | 174.9(3) | C51 | C55 | Fe4 | 70.0(5) | |
| C23 | Fe2 | C18 | 108.5(3) | C51 | C55 | C54 | 107.6(8) | |
| C23 | Fe2 | C19 | 112.1(3) | C54 | C55 | Fe4 | 69.6(5) | |
| C23 | Fe2 | C20 | 143.2(3) | C47 | C58 | N4 | 112.5(6) | |
| C23 | Fe2 | C21 | 68.3(4) | Cl5 | Zn5 | Zn6 | 122.04(8) | |
| C23 | Fe2 | C22 | 41.3(3) | O5 | Zn5 | Zn6 | 43.33(14) | |
| C23 | Fe2 | C24 | 40.3(3) | O5 | Zn5 | Cl5 | 122.52(17) | |
| C23 | Fe2 | C25 | 68.1(4) | O5 | Zn5 | N5 | 103.5(2) | |
| C24 | Fe2 | C20 | 115.6(3) | O6 | Zn5 | Zn6 | 43.31(15) | |
| C25 | Fe2 | C16 | 115.1(3) | O6 | Zn5 | Cl5 | 115.23(17) | |
| C25 | Fe2 | C19 | 137.0(4) | O6 | Zn5 | O5 | 85.2(2) | |
| C25 | Fe2 | C20 | 112.9(4) | O6 | Zn5 | N5 | 112.4(2) | |
| C25 | Fe2 | C24 | 40.3(4) | N5 | Zn5 | Zn6 | 123.4(2) | |
| O1 | Si1 | C1 | 106.0(3) | N5 | Zn5 | Cl5 | 114.5(2) | |
| O1 | Si1 | C11 | 109.4(3) | Cl6 | Zn6 | Zn5 | 121.41(6) | |
| O1 | Si1 | C12 | 111.0(3) | O5 | Zn6 | Zn5 | 43.42(16) | |
| C11 | Si1 | C1 | 114.1(4) | O5 | Zn6 | Cl6 | 116.49(16) | |
| C11 | Si1 | C12 | 109.6(4) | O5 | Zn6 | O6 | 84.8(2) | |
| C12 | Si1 | C1 | 106.7(3) | O5 | Zn6 | N6 | 114.3(2) | |
| O2 | Si2 | C16 | 106.3(3) | O6 | Zn6 | Zn5 | 42.90(13) | |
| O2 | Si2 | C26 | 108.9(3) | O6 | Zn6 | Cl6 | 120.50(17) | |
| O2 | Si2 | C27 | 110.5(3) | O6 | Zn6 | N6 | 104.6(2) | |
| C26 | Si2 | C16 | 113.2(4) | N6 | Zn6 | Zn5 | 125.42(17) | |
| C27 | Si2 | C16 | 107.1(4) | N6 | Zn6 | Cl6 | 112.95(18) | |
| C27 | Si2 | C26 | 110.7(4) | C61 | Fe5 | C69 | 143.9(3) | |
| Zn2 | O1 | Zn1 | 93.3(2) | C62 | Fe5 | C61 | 40.7(3) | |
| Si1 | O1 | Zn1 | 124.0(3) | C62 | Fe5 | C64 | 69.0(3) | |
| Si1 | O1 | Zn2 | 135.3(3) | C62 | Fe5 | C67 | 108.9(3) | |
| Zn1 | O2 | Zn2 | 92.1(2) | C62 | Fe5 | C68 | 134.9(3) | |
| Si2 | O2 | Zn1 | 139.5(3) | C62 | Fe5 | C69 | 175.4(3) | |
| Si2 | O2 | Zn2 | 120.7(3) | C63 | Fe5 | C61 | 69.2(3) | |
| C13 | N1 | Zn1 | 109.8(4) | C63 | Fe5 | C62 | 41.5(3) | |
| C14 | N1 | Zn1 | 112.6(4) | C63 | Fe5 | C64 | 40.9(3) | |
| C14 | N1 | C13 | 110.3(5) | C63 | Fe5 | C65 | 68.3(3) | |
| C14 | N1 | C15 | 108.2(6) | C63 | Fe5 | C66 | 140.7(3) | |
| C15 | N1 | Zn1 | 108.2(4) | C63 | Fe5 | C67 | 110.5(3) | |
| C15 | N1 | C13 | 107.5(5) | C63 | Fe5 | C68 | 108.3(3) | |
| C28 | N2 | Zn2 | 108.9(5) | C63 | Fe5 | C69 | 135.6(3) | |
| C29 | N2 | Zn2 | 110.4(5) | C63 | Fe5 | C70 | 175.9(3) | |
| C29 | N2 | C28 | 106.6(6) | C64 | Fe5 | C61 | 68.9(3) | |
| C30 | N2 | Zn2 | 111.0(6) | C64 | Fe5 | C67 | 140.4(3) | |
| C30 | N2 | C28 | 110.3(6) | C64 | Fe5 | C68 | 112.0(3) | |
| C30 | N2 | C29 | 109.5(7) | C64 | Fe5 | C69 | 110.9(3) | |
| Si1 | C1 | Fe1 | 131.4(4) | C65 | Fe5 | C61 | 40.9(3) | |
| C2 | C1 | Fe1 | 68.0(4) | C65 | Fe5 | C62 | 68.4(3) | |
| C2 | C1 | Si1 | 129.4(5) | C65 | Fe5 | C64 | 40.3(3) | |
| C5 | C1 | Fe1 | 68.8(4) | C65 | Fe5 | C67 | 177.1(3) | |
| C5 | C1 | Si1 | 124.1(5) | C65 | Fe5 | C68 | 142.4(3) | |
| C5 | C1 | C2 | 106.3(6) | C65 | Fe5 | C69 | 114.7(3) | |
| C1 | C2 | Fe1 | 70.6(4) | C66 | Fe5 | C61 | 111.3(3) | |
| C1 | C2 | C13 | 127.8(6) | C66 | Fe5 | C62 | 112.1(3) | |
| C3 | C2 | Fe1 | 69.4(4) | C66 | Fe5 | C64 | 178.4(4) | |
| C3 | C2 | C1 | 108.4(6) | C66 | Fe5 | C65 | 138.9(3) | |
| C3 | C2 | C13 | 123.9(6) | C66 | Fe5 | C67 | 40.6(3) | |
| C13 | C2 | Fe1 | 125.4(5) | C66 | Fe5 | C68 | 68.0(3) | |
| C2 | C3 | Fe1 | 69.8(4) | C66 | Fe5 | C69 | 68.0(3) | |
| C4 | C3 | Fe1 | 69.9(4) | C66 | Fe5 | C70 | 40.2(3) | |
| C4 | C3 | C2 | 108.1(6) | C67 | Fe5 | C61 | 136.3(3) | |
| C3 | C4 | Fe1 | 69.4(4) | C67 | Fe5 | C68 | 40.3(3) | |
| C3 | C4 | C5 | 108.3(6) | C67 | Fe5 | C69 | 68.0(3) | |
| C5 | C4 | Fe1 | 70.0(4) | C68 | Fe5 | C61 | 175.4(3) | |
| C1 | C5 | Fe1 | 70.7(4) | C68 | Fe5 | C69 | 40.6(3) | |
| C4 | C5 | Fe1 | 69.3(4) | C70 | Fe5 | C61 | 114.6(3) | |
| C4 | C5 | C1 | 108.9(6) | C70 | Fe5 | C62 | 142.3(3) | |
| C7 | C6 | Fe1 | 69.8(5) | C70 | Fe5 | C64 | 138.2(4) | |
| C10 | C6 | Fe1 | 69.6(5) | C70 | Fe5 | C65 | 113.4(3) | |
| C10 | C6 | C7 | 108.1(8) | C70 | Fe5 | C67 | 67.9(3) | |
| C6 | C7 | Fe1 | 69.4(4) | C70 | Fe5 | C68 | 68.0(3) | |
| C8 | C7 | Fe1 | 69.8(5) | C70 | Fe5 | C69 | 40.5(3) | |
| C8 | C7 | C6 | 107.7(8) | C77 | Fe6 | C76 | 41.1(3) | |
| C7 | C8 | Fe1 | 69.9(4) | C77 | Fe6 | C80 | 68.4(3) | |
| C7 | C8 | C9 | 108.2(8) | C77 | Fe6 | C81 | 118.0(3) | |
| C9 | C8 | Fe1 | 69.6(5) | C77 | Fe6 | C84 | 168.2(4) | |
| C8 | C9 | Fe1 | 70.0(4) | C77 | Fe6 | C85 | 150.2(4) | |
| C8 | C9 | C10 | 107.4(7) | C78 | Fe6 | C76 | 68.9(3) | |
| C10 | C9 | Fe1 | 69.2(4) | C78 | Fe6 | C77 | 41.2(3) | |
| C6 | C10 | Fe1 | 70.5(5) | C78 | Fe6 | C79 | 40.1(3) | |
| C6 | C10 | C9 | 108.5(8) | C78 | Fe6 | C80 | 67.7(3) | |
| C9 | C10 | Fe1 | 69.9(5) | C78 | Fe6 | C81 | 149.8(3) | |
| C2 | C13 | N1 | 113.8(6) | C78 | Fe6 | C82 | 116.9(3) | |
| Si2 | C16 | Fe2 | 132.4(4) | C78 | Fe6 | C83 | 107.5(4) | |
| C17 | C16 | Fe2 | 68.2(4) | C78 | Fe6 | C84 | 128.4(4) | |
| C17 | C16 | Si2 | 127.6(5) | C78 | Fe6 | C85 | 167.6(4) | |
| C20 | C16 | Fe2 | 70.1(4) | C79 | Fe6 | C76 | 68.8(3) | |
| C20 | C16 | Si2 | 125.0(6) | C79 | Fe6 | C77 | 68.7(3) | |
| C20 | C16 | C17 | 107.0(7) | C79 | Fe6 | C80 | 40.4(3) | |
| C16 | C17 | Fe2 | 70.6(4) | C79 | Fe6 | C81 | 169.9(3) | |
| C16 | C17 | C28 | 126.0(7) | C79 | Fe6 | C84 | 106.5(3) | |
| C18 | C17 | Fe2 | 70.4(4) | C79 | Fe6 | C85 | 130.0(4) | |
| C18 | C17 | C16 | 108.1(7) | C80 | Fe6 | C76 | 40.8(3) | |
| C18 | C17 | C28 | 125.9(7) | C80 | Fe6 | C81 | 132.9(3) | |
| C28 | C17 | Fe2 | 122.6(5) | C80 | Fe6 | C84 | 115.4(3) | |
| C17 | C18 | Fe2 | 68.8(4) | C80 | Fe6 | C85 | 109.3(3) | |
| C17 | C18 | C19 | 108.6(7) | C81 | Fe6 | C76 | 110.7(3) | |
| C19 | C18 | Fe2 | 70.3(5) | C82 | Fe6 | C76 | 132.1(3) | |
| C18 | C19 | Fe2 | 69.2(4) | C82 | Fe6 | C77 | 109.5(3) | |
| C18 | C19 | C20 | 107.0(7) | C82 | Fe6 | C79 | 147.9(4) | |
| C20 | C19 | Fe2 | 69.9(5) | C82 | Fe6 | C80 | 171.1(3) | |
| C16 | C20 | Fe2 | 69.6(4) | C82 | Fe6 | C81 | 39.7(4) | |
| C16 | C20 | C19 | 109.3(7) | C82 | Fe6 | C84 | 68.5(3) | |
| C19 | C20 | Fe2 | 69.6(4) | C82 | Fe6 | C85 | 67.9(4) | |
| C22 | C21 | Fe2 | 70.2(5) | C83 | Fe6 | C76 | 170.8(3) | |
| C22 | C21 | C25 | 109.3(8) | C83 | Fe6 | C77 | 130.8(4) | |
| C25 | C21 | Fe2 | 70.3(5) | C83 | Fe6 | C79 | 114.4(3) | |
| C21 | C22 | Fe2 | 69.2(5) | C83 | Fe6 | C80 | 146.8(3) | |
| C21 | C22 | C23 | 106.2(8) | C83 | Fe6 | C81 | 67.7(4) | |
| C23 | C22 | Fe2 | 68.9(5) | C83 | Fe6 | C82 | 41.1(3) | |
| C22 | C23 | Fe2 | 69.9(5) | C83 | Fe6 | C84 | 40.2(4) | |
| C24 | C23 | Fe2 | 70.8(5) | C83 | Fe6 | C85 | 67.9(4) | |
| C24 | C23 | C22 | 108.7(8) | C84 | Fe6 | C76 | 148.6(4) | |
| C23 | C24 | Fe2 | 68.9(5) | C84 | Fe6 | C81 | 68.3(4) | |
| C23 | C24 | C25 | 108.3(8) | C85 | Fe6 | C76 | 117.3(4) | |
| C25 | C24 | Fe2 | 69.6(5) | C85 | Fe6 | C81 | 40.6(4) | |
| C21 | C25 | Fe2 | 69.1(5) | C85 | Fe6 | C84 | 40.8(4) | |
| C24 | C25 | Fe2 | 70.2(5) | O5 | Si5 | C61 | 106.0(3) | |
| C24 | C25 | C21 | 107.5(8) | O5 | Si5 | C71 | 109.1(3) | |
| N2 | C28 | C17 | 112.8(6) | O5 | Si5 | C72 | 109.7(3) | |
| Cl3 | Zn3 | Zn4 | 123.16(7) | C71 | Si5 | C61 | 113.7(3) | |
| O3 | Zn3 | Zn4 | 43.17(14) | C71 | Si5 | C72 | 111.5(4) | |
| O3 | Zn3 | Cl3 | 124.30(16) | C72 | Si5 | C61 | 106.7(4) | |
| O3 | Zn3 | N3 | 103.7(2) | O6 | Si6 | C76 | 105.9(3) | |
| O4 | Zn3 | Zn4 | 43.14(14) | O6 | Si6 | C86 | 108.3(3) | |
| O4 | Zn3 | Cl3 | 113.31(15) | O6 | Si6 | C87 | 110.9(3) | |
| O4 | Zn3 | O3 | 85.22(19) | C86 | Si6 | C76 | 115.6(4) | |
| O4 | Zn3 | N3 | 113.4(2) | C86 | Si6 | C87 | 109.3(4) | |
| N3 | Zn3 | Zn4 | 123.03(18) | C87 | Si6 | C76 | 106.8(4) | |
| N3 | Zn3 | Cl3 | 113.81(18) | Zn6 | O5 | Zn5 | 93.3(2) | |
| Cl4 | Zn4 | Zn3 | 122.54(6) | Si5 | O5 | Zn5 | 120.6(3) | |
| O3 | Zn4 | Zn3 | 43.88(14) | Si5 | O5 | Zn6 | 138.1(3) | |
| O3 | Zn4 | Cl4 | 115.45(16) | Zn5 | O6 | Zn6 | 93.8(2) | |
| O3 | Zn4 | O4 | 85.53(19) | Si6 | O6 | Zn5 | 134.6(3) | |
| O3 | Zn4 | N4 | 114.9(2) | Si6 | O6 | Zn6 | 124.3(3) | |
| O4 | Zn4 | Zn3 | 42.74(13) | C73 | N5 | Zn5 | 109.1(4) | |
| O4 | Zn4 | Cl4 | 121.09(15) | C74 | N5 | Zn5 | 109.1(5) | |
| O4 | Zn4 | N4 | 103.6(2) | C74 | N5 | C73 | 109.8(6) | |
| N4 | Zn4 | Zn3 | 124.01(17) | C75 | N5 | Zn5 | 109.9(5) | |
| N4 | Zn4 | Cl4 | 113.21(18) | C75 | N5 | C73 | 108.7(6) | |
| C32 | Fe3 | C31 | 41.4(3) | C75 | N5 | C74 | 110.2(7) | |
| C32 | Fe3 | C33 | 41.0(3) | C88 | N6 | Zn6 | 110.0(4) | |
| C32 | Fe3 | C34 | 68.6(3) | C89 | N6 | Zn6 | 111.3(5) | |
| C32 | Fe3 | C35 | 68.6(3) | C89 | N6 | C88 | 110.0(5) | |
| C32 | Fe3 | C36 | 112.6(3) | C90 | N6 | Zn6 | 107.1(4) | |
| C32 | Fe3 | C38 | 136.9(3) | C90 | N6 | C88 | 108.7(6) | |
| C32 | Fe3 | C39 | 177.0(4) | C90 | N6 | C89 | 109.7(6) | |
| C32 | Fe3 | C40 | 141.4(4) | Si5 | C61 | Fe5 | 132.0(4) | |
| C33 | Fe3 | C31 | 69.3(3) | C62 | C61 | Fe5 | 69.0(4) | |
| C33 | Fe3 | C34 | 40.5(3) | C62 | C61 | Si5 | 127.8(5) | |
| C33 | Fe3 | C35 | 68.4(3) | C62 | C61 | C65 | 106.8(6) | |
| C33 | Fe3 | C36 | 140.0(3) | C65 | C61 | Fe5 | 68.9(4) | |
| C33 | Fe3 | C38 | 109.0(3) | C65 | C61 | Si5 | 125.1(6) | |
| C33 | Fe3 | C39 | 136.7(4) | C61 | C62 | Fe5 | 70.3(4) | |
| C33 | Fe3 | C40 | 177.1(3) | C61 | C62 | C63 | 108.0(6) | |
| C34 | Fe3 | C31 | 68.8(3) | C61 | C62 | C73 | 125.8(7) | |
| C34 | Fe3 | C35 | 40.5(3) | C63 | C62 | Fe5 | 68.9(4) | |
| C34 | Fe3 | C40 | 139.4(4) | C63 | C62 | C73 | 126.1(7) | |
| C35 | Fe3 | C31 | 40.7(3) | C73 | C62 | Fe5 | 123.9(5) | |
| C35 | Fe3 | C40 | 113.4(3) | C62 | C63 | Fe5 | 69.6(4) | |
| C36 | Fe3 | C31 | 112.4(3) | C64 | C63 | Fe5 | 70.0(4) | |
| C36 | Fe3 | C34 | 178.7(3) | C64 | C63 | C62 | 107.8(6) | |
| C36 | Fe3 | C35 | 140.2(3) | C63 | C64 | Fe5 | 69.1(4) | |
| C36 | Fe3 | C38 | 68.4(4) | C65 | C64 | Fe5 | 69.7(4) | |
| C36 | Fe3 | C39 | 67.9(4) | C65 | C64 | C63 | 107.9(7) | |
| C36 | Fe3 | C40 | 39.9(4) | C61 | C65 | Fe5 | 70.2(4) | |
| C37 | Fe3 | C31 | 139.4(3) | C64 | C65 | Fe5 | 70.0(4) | |
| C37 | Fe3 | C32 | 110.8(3) | C64 | C65 | C61 | 109.6(7) | |
| C37 | Fe3 | C33 | 110.5(3) | C67 | C66 | Fe5 | 70.2(4) | |
| C37 | Fe3 | C34 | 138.5(3) | C70 | C66 | Fe5 | 70.0(5) | |
| C37 | Fe3 | C35 | 178.9(3) | C70 | C66 | C67 | 108.3(7) | |
| C37 | Fe3 | C36 | 40.9(3) | C66 | C67 | Fe5 | 69.3(4) | |
| C37 | Fe3 | C38 | 40.3(3) | C68 | C67 | Fe5 | 69.9(4) | |
| C37 | Fe3 | C39 | 67.4(3) | C68 | C67 | C66 | 107.8(7) | |
| C37 | Fe3 | C40 | 67.7(3) | C67 | C68 | Fe5 | 69.7(4) | |
| C38 | Fe3 | C31 | 178.2(3) | C67 | C68 | C69 | 108.1(7) | |
| C38 | Fe3 | C34 | 110.5(3) | C69 | C68 | Fe5 | 70.1(4) | |
| C38 | Fe3 | C35 | 139.6(3) | C68 | C69 | Fe5 | 69.4(4) | |
| C38 | Fe3 | C40 | 68.1(4) | C70 | C69 | Fe5 | 69.0(4) | |
| C39 | Fe3 | C31 | 141.5(3) | C70 | C69 | C68 | 107.2(7) | |
| C39 | Fe3 | C34 | 111.0(4) | C66 | C70 | Fe5 | 69.7(5) | |
| C39 | Fe3 | C35 | 113.2(3) | C66 | C70 | C69 | 108.6(7) | |
| C39 | Fe3 | C38 | 40.1(4) | C69 | C70 | Fe5 | 70.5(5) | |
| C39 | Fe3 | C40 | 40.7(4) | C62 | C73 | N5 | 113.5(6) | |
| C40 | Fe3 | C31 | 113.5(3) | Si6 | C76 | Fe6 | 130.3(4) | |
| C47 | Fe4 | C46 | 41.1(3) | C77 | C76 | Fe6 | 68.7(4) | |
| C47 | Fe4 | C49 | 68.7(3) | C77 | C76 | Si6 | 128.7(5) | |
| C47 | Fe4 | C50 | 68.2(3) | C80 | C76 | Fe6 | 68.9(4) | |
| C47 | Fe4 | C52 | 111.0(3) | C80 | C76 | Si6 | 124.9(6) | |
| C48 | Fe4 | C46 | 69.2(3) | C80 | C76 | C77 | 106.2(6) | |
| C48 | Fe4 | C47 | 40.7(3) | C76 | C77 | Fe6 | 70.2(4) | |
| C48 | Fe4 | C49 | 40.9(3) | C76 | C77 | C88 | 128.9(6) | |
| C48 | Fe4 | C50 | 68.4(3) | C78 | C77 | Fe6 | 68.4(4) | |
| C48 | Fe4 | C52 | 116.5(3) | C78 | C77 | C76 | 107.1(6) | |
| C49 | Fe4 | C46 | 69.2(3) | C78 | C77 | C88 | 124.0(6) | |
| C49 | Fe4 | C50 | 40.8(3) | C88 | C77 | Fe6 | 124.9(5) | |
| C50 | Fe4 | C46 | 40.6(3) | C77 | C78 | Fe6 | 70.3(4) | |
| C51 | Fe4 | C46 | 110.8(3) | C79 | C78 | Fe6 | 70.7(4) | |
| C51 | Fe4 | C47 | 119.0(3) | C79 | C78 | C77 | 109.4(6) | |
| C51 | Fe4 | C48 | 150.0(3) | C78 | C79 | Fe6 | 69.2(4) | |
| C51 | Fe4 | C49 | 169.1(3) | C78 | C79 | C80 | 107.8(6) | |
| C51 | Fe4 | C50 | 132.3(3) | C80 | C79 | Fe6 | 70.1(4) | |
| C51 | Fe4 | C52 | 40.6(3) | C76 | C80 | Fe6 | 70.3(4) | |
| C51 | Fe4 | C53 | 68.1(3) | C79 | C80 | Fe6 | 69.6(4) | |
| C52 | Fe4 | C46 | 133.7(3) | C79 | C80 | C76 | 109.4(6) | |
| C52 | Fe4 | C49 | 146.9(3) | C82 | C81 | Fe6 | 69.4(5) | |
| C52 | Fe4 | C50 | 172.1(3) | C82 | C81 | C85 | 108.3(8) | |
| C53 | Fe4 | C46 | 171.6(3) | C85 | C81 | Fe6 | 69.3(5) | |
| C53 | Fe4 | C47 | 131.4(3) | C81 | C82 | Fe6 | 70.9(5) | |
| C53 | Fe4 | C48 | 107.3(3) | C81 | C82 | C83 | 108.1(8) | |
| C53 | Fe4 | C49 | 113.5(3) | C83 | C82 | Fe6 | 69.4(5) | |
| C53 | Fe4 | C50 | 146.2(3) | C82 | C83 | Fe6 | 69.6(4) | |
| C53 | Fe4 | C52 | 40.3(3) | C84 | C83 | Fe6 | 70.5(5) | |
| C54 | Fe4 | C46 | 147.7(3) | C84 | C83 | C82 | 108.6(9) | |
| C54 | Fe4 | C47 | 168.4(4) | C83 | C84 | Fe6 | 69.3(5) | |
| C54 | Fe4 | C48 | 128.5(4) | C83 | C84 | C85 | 107.1(8) | |
| C54 | Fe4 | C49 | 105.5(3) | C85 | C84 | Fe6 | 69.4(5) | |
| C54 | Fe4 | C50 | 114.6(3) | C81 | C85 | Fe6 | 70.1(5) | |
| C54 | Fe4 | C51 | 68.3(4) | C81 | C85 | C84 | 107.9(8) | |
| C54 | Fe4 | C52 | 67.9(3) | C84 | C85 | Fe6 | 69.7(5) | |
| C54 | Fe4 | C53 | 40.4(4) | C77 | C88 | N6 | 114.0(6) | |
| C55 | Fe4 | C46 | 116.6(3) | O7 | C92 | C91 | 122.5(9) | |
| C55 | Fe4 | C47 | 150.3(3) | O7 | C92 | C93 | 121.4(9) | |
| C55 | Fe4 | C48 | 167.8(4) | C93 | C92 | C91 | 116.2(7) | |
| C55 | Fe4 | C49 | 129.1(4) | O8 | C95 | C94 | 122.8(9) | |
| C55 | Fe4 | C50 | 108.4(3) | O8 | C95 | C96 | 121.7(9) | |
| C55 | Fe4 | C51 | 40.4(3) | C94 | C95 | C96 | 115.5(9) | |
| C55 | Fe4 | C52 | 68.2(3) | O9A | C98A | C97A | 128(3) | |
| C55 | Fe4 | C53 | 68.5(4) | O9A | C98A | C99A | 116(2) | |
| C55 | Fe4 | C54 | 41.0(4) | C97A | C98A | C99A | 116.4(19) | |
| O3 | Si3 | C31 | 106.0(3) | O9B | C98B | C97B | 104(3) | |
| O3 | Si3 | C41 | 108.0(3) | O9B | C98B | C99B | 126(4) | |
| O3 | Si3 | C42 | 111.4(3) | C99B | C98B | C97B | 130(4) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | N1 | C13 | C2 | -67.1(6) | C37 | C36 | C40 | C39 | 0.0(9) | |
| Zn2 | N2 | C28 | C17 | -47.8(7) | C37 | C38 | C39 | Fe3 | -59.1(6) | |
| Fe1 | C1 | C2 | C3 | -59.4(4) | C37 | C38 | C39 | C40 | 0.5(10) | |
| Fe1 | C1 | C2 | C13 | 120.2(7) | C38 | C39 | C40 | Fe3 | -59.6(6) | |
| Fe1 | C1 | C5 | C4 | 59.0(5) | C38 | C39 | C40 | C36 | -0.3(10) | |
| Fe1 | C2 | C3 | C4 | -59.6(5) | C40 | C36 | C37 | Fe3 | -60.1(6) | |
| Fe1 | C2 | C13 | N1 | 178.7(4) | C40 | C36 | C37 | C38 | 0.3(9) | |
| Fe1 | C3 | C4 | C5 | -59.3(5) | C41 | Si3 | O3 | Zn3 | -145.6(4) | |
| Fe1 | C4 | C5 | C1 | -59.8(5) | C41 | Si3 | O3 | Zn4 | 74.0(5) | |
| Fe1 | C6 | C7 | C8 | 59.5(5) | C41 | Si3 | C31 | Fe3 | -9.3(6) | |
| Fe1 | C6 | C10 | C9 | -59.8(6) | C41 | Si3 | C31 | C32 | 83.0(7) | |
| Fe1 | C7 | C8 | C9 | 59.2(5) | C41 | Si3 | C31 | C35 | -101.9(7) | |
| Fe1 | C8 | C9 | C10 | 59.3(5) | C42 | Si3 | O3 | Zn3 | 92.1(4) | |
| Fe1 | C9 | C10 | C6 | 60.2(6) | C42 | Si3 | O3 | Zn4 | -48.3(6) | |
| Fe2 | C16 | C17 | C18 | -60.7(5) | C42 | Si3 | C31 | Fe3 | 113.4(5) | |
| Fe2 | C16 | C17 | C28 | 116.8(7) | C42 | Si3 | C31 | C32 | -154.3(6) | |
| Fe2 | C16 | C20 | C19 | 58.4(6) | C42 | Si3 | C31 | C35 | 20.9(7) | |
| Fe2 | C17 | C18 | C19 | -59.2(5) | C43 | C32 | C33 | Fe3 | -118.7(7) | |
| Fe2 | C17 | C28 | N2 | -179.4(5) | C43 | C32 | C33 | C34 | -178.2(7) | |
| Fe2 | C18 | C19 | C20 | -60.0(5) | C44 | N3 | C43 | C32 | -170.0(6) | |
| Fe2 | C19 | C20 | C16 | -58.4(5) | C45 | N3 | C43 | C32 | 71.0(8) | |
| Fe2 | C21 | C22 | C23 | 59.2(6) | C46 | Si4 | O4 | Zn3 | 170.0(4) | |
| Fe2 | C21 | C25 | C24 | -59.9(6) | C46 | Si4 | O4 | Zn4 | -46.1(4) | |
| Fe2 | C22 | C23 | C24 | 60.4(6) | C46 | C47 | C48 | Fe4 | 59.1(5) | |
| Fe2 | C23 | C24 | C25 | 58.6(6) | C46 | C47 | C48 | C49 | -0.5(8) | |
| Fe2 | C24 | C25 | C21 | 59.2(6) | C46 | C47 | C58 | N4 | 85.5(8) | |
| Si1 | C1 | C2 | Fe1 | -126.2(6) | C47 | C46 | C50 | Fe4 | -59.3(5) | |
| Si1 | C1 | C2 | C3 | 174.4(5) | C47 | C46 | C50 | C49 | -0.9(8) | |
| Si1 | C1 | C2 | C13 | -6.0(11) | C47 | C48 | C49 | Fe4 | 59.6(5) | |
| Si1 | C1 | C5 | Fe1 | 126.4(5) | C47 | C48 | C49 | C50 | -0.1(8) | |
| Si1 | C1 | C5 | C4 | -174.6(5) | C48 | C47 | C58 | N4 | -95.7(8) | |
| Si2 | C16 | C17 | Fe2 | -127.4(6) | C48 | C49 | C50 | Fe4 | 59.3(5) | |
| Si2 | C16 | C17 | C18 | 171.9(5) | C48 | C49 | C50 | C46 | 0.6(8) | |
| Si2 | C16 | C17 | C28 | -10.7(11) | C50 | C46 | C47 | Fe4 | 59.6(5) | |
| Si2 | C16 | C20 | Fe2 | 128.4(6) | C50 | C46 | C47 | C48 | 0.8(8) | |
| Si2 | C16 | C20 | C19 | -173.2(6) | C50 | C46 | C47 | C58 | 179.8(7) | |
| O1 | Si1 | C1 | Fe1 | -111.5(5) | C51 | C52 | C53 | Fe4 | -58.6(5) | |
| O1 | Si1 | C1 | C2 | -17.1(7) | C51 | C52 | C53 | C54 | 0.8(9) | |
| O1 | Si1 | C1 | C5 | 157.6(6) | C52 | C51 | C55 | Fe4 | 59.9(5) | |
| O2 | Si2 | C16 | Fe2 | -127.5(5) | C52 | C51 | C55 | C54 | 0.2(9) | |
| O2 | Si2 | C16 | C17 | -33.6(7) | C52 | C53 | C54 | Fe4 | -59.8(5) | |
| O2 | Si2 | C16 | C20 | 138.1(6) | C52 | C53 | C54 | C55 | -0.7(9) | |
| C1 | Si1 | O1 | Zn1 | -43.7(4) | C53 | C54 | C55 | Fe4 | -59.6(6) | |
| C1 | Si1 | O1 | Zn2 | 175.1(4) | C53 | C54 | C55 | C51 | 0.3(9) | |
| C1 | C2 | C3 | Fe1 | 60.1(5) | C55 | C51 | C52 | Fe4 | -59.4(5) | |
| C1 | C2 | C3 | C4 | 0.5(7) | C55 | C51 | C52 | C53 | -0.6(9) | |
| C1 | C2 | C13 | N1 | 86.7(8) | C56 | Si4 | O4 | Zn3 | 46.5(5) | |
| C2 | C1 | C5 | Fe1 | -57.8(4) | C56 | Si4 | O4 | Zn4 | -169.6(4) | |
| C2 | C1 | C5 | C4 | 1.1(7) | C56 | Si4 | C46 | Fe4 | 8.6(6) | |
| C2 | C3 | C4 | Fe1 | 59.5(5) | C56 | Si4 | C46 | C47 | 102.5(7) | |
| C2 | C3 | C4 | C5 | 0.2(8) | C56 | Si4 | C46 | C50 | -82.6(7) | |
| C3 | C2 | C13 | N1 | -93.8(7) | C57 | Si4 | O4 | Zn3 | -74.1(5) | |
| C3 | C4 | C5 | Fe1 | 59.0(5) | C57 | Si4 | O4 | Zn4 | 69.8(4) | |
| C3 | C4 | C5 | C1 | -0.8(8) | C57 | Si4 | C46 | Fe4 | 130.7(5) | |
| C5 | C1 | C2 | Fe1 | 58.3(4) | C57 | Si4 | C46 | C47 | -135.4(6) | |
| C5 | C1 | C2 | C3 | -1.0(7) | C57 | Si4 | C46 | C50 | 39.5(7) | |
| C5 | C1 | C2 | C13 | 178.6(6) | C58 | C47 | C48 | Fe4 | -119.9(7) | |
| C6 | C7 | C8 | Fe1 | -59.3(5) | C58 | C47 | C48 | C49 | -179.5(6) | |
| C6 | C7 | C8 | C9 | 0.0(9) | C59 | N4 | C58 | C47 | 55.7(8) | |
| C7 | C6 | C10 | Fe1 | 59.4(5) | C60 | N4 | C58 | C47 | 173.7(6) | |
| C7 | C6 | C10 | C9 | -0.4(9) | Zn5 | N5 | C73 | C62 | -48.0(7) | |
| C7 | C8 | C9 | Fe1 | -59.5(5) | Zn6 | N6 | C88 | C77 | -67.5(6) | |
| C7 | C8 | C9 | C10 | -0.2(9) | Fe5 | C61 | C62 | C63 | -58.7(5) | |
| C8 | C9 | C10 | Fe1 | -59.8(5) | Fe5 | C61 | C62 | C73 | 118.2(7) | |
| C8 | C9 | C10 | C6 | 0.3(9) | Fe5 | C61 | C65 | C64 | 59.1(5) | |
| C10 | C6 | C7 | Fe1 | -59.3(6) | Fe5 | C62 | C63 | C64 | -59.9(5) | |
| C10 | C6 | C7 | C8 | 0.3(9) | Fe5 | C62 | C73 | N5 | -180.0(5) | |
| C11 | Si1 | O1 | Zn1 | -167.1(4) | Fe5 | C63 | C64 | C65 | -59.2(5) | |
| C11 | Si1 | O1 | Zn2 | 51.7(5) | Fe5 | C64 | C65 | C61 | -59.2(5) | |
| C11 | Si1 | C1 | Fe1 | 8.9(6) | Fe5 | C66 | C67 | C68 | 59.5(5) | |
| C11 | Si1 | C1 | C2 | 103.3(7) | Fe5 | C66 | C70 | C69 | -60.0(6) | |
| C11 | Si1 | C1 | C5 | -81.9(7) | Fe5 | C67 | C68 | C69 | 59.8(5) | |
| C12 | Si1 | O1 | Zn1 | 71.8(4) | Fe5 | C68 | C69 | C70 | 58.9(5) | |
| C12 | Si1 | O1 | Zn2 | -69.4(5) | Fe5 | C69 | C70 | C66 | 59.5(6) | |
| C12 | Si1 | C1 | Fe1 | 130.1(5) | Fe6 | C76 | C77 | C78 | -58.7(5) | |
| C12 | Si1 | C1 | C2 | -135.5(6) | Fe6 | C76 | C77 | C88 | 119.4(7) | |
| C12 | Si1 | C1 | C5 | 39.3(7) | Fe6 | C76 | C80 | C79 | 58.8(5) | |
| C13 | C2 | C3 | Fe1 | -119.5(6) | Fe6 | C77 | C78 | C79 | -60.1(5) | |
| C13 | C2 | C3 | C4 | -179.1(6) | Fe6 | C77 | C88 | N6 | 178.4(5) | |
| C14 | N1 | C13 | C2 | 57.6(7) | Fe6 | C78 | C79 | C80 | -59.6(5) | |
| C15 | N1 | C13 | C2 | 175.4(6) | Fe6 | C79 | C80 | C76 | -59.2(5) | |
| C16 | Si2 | O2 | Zn1 | -161.4(5) | Fe6 | C81 | C82 | C83 | 59.7(6) | |
| C16 | Si2 | O2 | Zn2 | -21.7(4) | Fe6 | C81 | C85 | C84 | -59.7(6) | |
| C16 | C17 | C18 | Fe2 | 60.8(5) | Fe6 | C82 | C83 | C84 | 59.9(6) | |
| C16 | C17 | C18 | C19 | 1.7(8) | Fe6 | C83 | C84 | C85 | 59.4(6) | |
| C16 | C17 | C28 | N2 | 91.9(9) | Fe6 | C84 | C85 | C81 | 59.9(6) | |
| C17 | C16 | C20 | Fe2 | -58.5(5) | Si5 | C61 | C62 | Fe5 | -127.6(6) | |
| C17 | C16 | C20 | C19 | -0.1(9) | Si5 | C61 | C62 | C63 | 173.7(5) | |
| C17 | C18 | C19 | Fe2 | 58.3(5) | Si5 | C61 | C62 | C73 | -9.4(11) | |
| C17 | C18 | C19 | C20 | -1.7(9) | Si5 | C61 | C65 | Fe5 | 127.3(5) | |
| C18 | C17 | C28 | N2 | -91.1(8) | Si5 | C61 | C65 | C64 | -173.6(5) | |
| C18 | C19 | C20 | Fe2 | 59.5(5) | Si6 | C76 | C77 | Fe6 | -125.2(6) | |
| C18 | C19 | C20 | C16 | 1.1(9) | Si6 | C76 | C77 | C78 | 176.1(5) | |
| C20 | C16 | C17 | Fe2 | 59.7(5) | Si6 | C76 | C77 | C88 | -5.8(11) | |
| C20 | C16 | C17 | C18 | -1.0(8) | Si6 | C76 | C80 | Fe6 | 125.1(5) | |
| C20 | C16 | C17 | C28 | 176.5(7) | Si6 | C76 | C80 | C79 | -176.1(5) | |
| C21 | C22 | C23 | Fe2 | -59.4(6) | O5 | Si5 | C61 | Fe5 | -129.3(5) | |
| C21 | C22 | C23 | C24 | 1.0(9) | O5 | Si5 | C61 | C62 | -34.2(7) | |
| C22 | C21 | C25 | Fe2 | 59.5(6) | O5 | Si5 | C61 | C65 | 138.3(6) | |
| C22 | C21 | C25 | C24 | -0.4(10) | O6 | Si6 | C76 | Fe6 | -110.1(5) | |
| C22 | C23 | C24 | Fe2 | -59.8(6) | O6 | Si6 | C76 | C77 | -16.1(7) | |
| C22 | C23 | C24 | C25 | -1.2(10) | O6 | Si6 | C76 | C80 | 159.0(6) | |
| C23 | C24 | C25 | Fe2 | -58.2(6) | C61 | Si5 | O5 | Zn5 | -23.0(4) | |
| C23 | C24 | C25 | C21 | 1.0(9) | C61 | Si5 | O5 | Zn6 | -162.3(5) | |
| C25 | C21 | C22 | Fe2 | -59.6(6) | C61 | C62 | C63 | Fe5 | 59.6(5) | |
| C25 | C21 | C22 | C23 | -0.4(9) | C61 | C62 | C63 | C64 | -0.3(8) | |
| C26 | Si2 | O2 | Zn1 | 76.3(6) | C61 | C62 | C73 | N5 | 91.0(9) | |
| C26 | Si2 | O2 | Zn2 | -144.1(4) | C62 | C61 | C65 | Fe5 | -58.9(5) | |
| C26 | Si2 | C16 | Fe2 | -8.0(6) | C62 | C61 | C65 | C64 | 0.2(8) | |
| C26 | Si2 | C16 | C17 | 85.9(7) | C62 | C63 | C64 | Fe5 | 59.6(5) | |
| C26 | Si2 | C16 | C20 | -102.4(7) | C62 | C63 | C64 | C65 | 0.4(8) | |
| C27 | Si2 | O2 | Zn1 | -45.4(6) | C63 | C62 | C73 | N5 | -92.6(8) | |
| C27 | Si2 | O2 | Zn2 | 94.2(4) | C63 | C64 | C65 | Fe5 | 58.8(5) | |
| C27 | Si2 | C16 | Fe2 | 114.3(5) | C63 | C64 | C65 | C61 | -0.4(8) | |
| C27 | Si2 | C16 | C17 | -151.8(7) | C65 | C61 | C62 | Fe5 | 58.8(5) | |
| C27 | Si2 | C16 | C20 | 19.9(8) | C65 | C61 | C62 | C63 | 0.0(8) | |
| C28 | C17 | C18 | Fe2 | -116.6(7) | C65 | C61 | C62 | C73 | 177.0(7) | |
| C28 | C17 | C18 | C19 | -175.8(7) | C66 | C67 | C68 | Fe5 | -59.1(5) | |
| C29 | N2 | C28 | C17 | -166.9(6) | C66 | C67 | C68 | C69 | 0.7(9) | |
| C30 | N2 | C28 | C17 | 74.3(8) | C67 | C66 | C70 | Fe5 | 60.0(5) | |
| Zn3 | N3 | C43 | C32 | -48.8(7) | C67 | C66 | C70 | C69 | 0.0(9) | |
| Zn4 | N4 | C58 | C47 | -69.1(6) | C67 | C68 | C69 | Fe5 | -59.6(5) | |
| Fe3 | C31 | C32 | C33 | -60.1(5) | C67 | C68 | C69 | C70 | -0.7(9) | |
| Fe3 | C31 | C32 | C43 | 119.3(7) | C68 | C69 | C70 | Fe5 | -59.1(5) | |
| Fe3 | C31 | C35 | C34 | 58.9(5) | C68 | C69 | C70 | C66 | 0.4(9) | |
| Fe3 | C32 | C33 | C34 | -59.5(5) | C70 | C66 | C67 | Fe5 | -59.9(5) | |
| Fe3 | C32 | C43 | N3 | 179.5(5) | C70 | C66 | C67 | C68 | -0.4(9) | |
| Fe3 | C33 | C34 | C35 | -59.2(5) | C71 | Si5 | O5 | Zn5 | -145.8(4) | |
| Fe3 | C34 | C35 | C31 | -59.4(5) | C71 | Si5 | O5 | Zn6 | 74.9(5) | |
| Fe3 | C36 | C37 | C38 | 60.4(6) | C71 | Si5 | C61 | Fe5 | -9.5(6) | |
| Fe3 | C36 | C40 | C39 | -59.0(6) | C71 | Si5 | C61 | C62 | 85.6(7) | |
| Fe3 | C37 | C38 | C39 | 59.7(6) | C71 | Si5 | C61 | C65 | -101.8(7) | |
| Fe3 | C38 | C39 | C40 | 59.6(6) | C72 | Si5 | O5 | Zn5 | 91.8(4) | |
| Fe3 | C39 | C40 | C36 | 59.3(6) | C72 | Si5 | O5 | Zn6 | -47.4(6) | |
| Fe4 | C46 | C47 | C48 | -58.7(5) | C72 | Si5 | C61 | Fe5 | 113.8(5) | |
| Fe4 | C46 | C47 | C58 | 120.2(7) | C72 | Si5 | C61 | C62 | -151.1(6) | |
| Fe4 | C46 | C50 | C49 | 58.4(5) | C72 | Si5 | C61 | C65 | 21.5(7) | |
| Fe4 | C47 | C48 | C49 | -59.6(5) | C73 | C62 | C63 | Fe5 | -117.3(7) | |
| Fe4 | C47 | C58 | N4 | 177.1(5) | C73 | C62 | C63 | C64 | -177.2(7) | |
| Fe4 | C48 | C49 | C50 | -59.6(5) | C74 | N5 | C73 | C62 | 71.5(8) | |
| Fe4 | C49 | C50 | C46 | -58.7(5) | C75 | N5 | C73 | C62 | -167.8(7) | |
| Fe4 | C51 | C52 | C53 | 58.9(5) | C76 | Si6 | O6 | Zn5 | 172.6(4) | |
| Fe4 | C51 | C55 | C54 | -59.7(6) | C76 | Si6 | O6 | Zn6 | -45.6(4) | |
| Fe4 | C52 | C53 | C54 | 59.4(6) | C76 | C77 | C78 | Fe6 | 59.8(5) | |
| Fe4 | C53 | C54 | C55 | 59.2(6) | C76 | C77 | C78 | C79 | -0.3(8) | |
| Fe4 | C54 | C55 | C51 | 59.9(5) | C76 | C77 | C88 | N6 | 86.6(9) | |
| Si3 | C31 | C32 | Fe3 | -125.4(6) | C77 | C76 | C80 | Fe6 | -58.8(5) | |
| Si3 | C31 | C32 | C33 | 174.6(5) | C77 | C76 | C80 | C79 | -0.1(8) | |
| Si3 | C31 | C32 | C43 | -6.1(10) | C77 | C78 | C79 | Fe6 | 59.9(5) | |
| Si3 | C31 | C35 | Fe3 | 126.1(5) | C77 | C78 | C79 | C80 | 0.3(8) | |
| Si3 | C31 | C35 | C34 | -174.9(5) | C78 | C77 | C88 | N6 | -95.6(8) | |
| Si4 | C46 | C47 | Fe4 | -124.8(6) | C78 | C79 | C80 | Fe6 | 59.1(5) | |
| Si4 | C46 | C47 | C48 | 176.5(5) | C78 | C79 | C80 | C76 | -0.1(8) | |
| Si4 | C46 | C47 | C58 | -4.5(11) | C80 | C76 | C77 | Fe6 | 58.9(5) | |
| Si4 | C46 | C50 | Fe4 | 124.9(5) | C80 | C76 | C77 | C78 | 0.2(7) | |
| Si4 | C46 | C50 | C49 | -176.8(5) | C80 | C76 | C77 | C88 | 178.3(7) | |
| O3 | Si3 | C31 | Fe3 | -128.2(5) | C81 | C82 | C83 | Fe6 | -60.7(6) | |
| O3 | Si3 | C31 | C32 | -35.9(7) | C81 | C82 | C83 | C84 | -0.8(10) | |
| O3 | Si3 | C31 | C35 | 139.3(6) | C82 | C81 | C85 | Fe6 | 58.6(6) | |
| O4 | Si4 | C46 | Fe4 | -111.0(5) | C82 | C81 | C85 | C84 | -1.1(10) | |
| O4 | Si4 | C46 | C47 | -17.2(7) | C82 | C83 | C84 | Fe6 | -59.3(6) | |
| O4 | Si4 | C46 | C50 | 157.8(6) | C82 | C83 | C84 | C85 | 0.0(10) | |
| C31 | Si3 | O3 | Zn3 | -22.8(4) | C83 | C84 | C85 | Fe6 | -59.3(6) | |
| C31 | Si3 | O3 | Zn4 | -163.2(4) | C83 | C84 | C85 | C81 | 0.7(10) | |
| C31 | C32 | C33 | Fe3 | 60.6(5) | C85 | C81 | C82 | Fe6 | -58.5(6) | |
| C31 | C32 | C33 | C34 | 1.1(8) | C85 | C81 | C82 | C83 | 1.2(9) | |
| C31 | C32 | C43 | N3 | 89.1(8) | C86 | Si6 | O6 | Zn5 | 48.0(5) | |
| C32 | C31 | C35 | Fe3 | -57.8(5) | C86 | Si6 | O6 | Zn6 | -170.1(4) | |
| C32 | C31 | C35 | C34 | 1.1(8) | C86 | Si6 | C76 | Fe6 | 9.9(6) | |
| C32 | C33 | C34 | Fe3 | 58.8(5) | C86 | Si6 | C76 | C77 | 103.8(7) | |
| C32 | C33 | C34 | C35 | -0.4(8) | C86 | Si6 | C76 | C80 | -81.1(7) | |
| C33 | C32 | C43 | N3 | -91.7(8) | C87 | Si6 | O6 | Zn5 | -71.9(5) | |
| C33 | C34 | C35 | Fe3 | 58.9(5) | C87 | Si6 | O6 | Zn6 | 69.9(5) | |
| C33 | C34 | C35 | C31 | -0.4(8) | C87 | Si6 | C76 | Fe6 | 131.7(5) | |
| C35 | C31 | C32 | Fe3 | 58.7(5) | C87 | Si6 | C76 | C77 | -134.4(7) | |
| C35 | C31 | C32 | C33 | -1.4(8) | C87 | Si6 | C76 | C80 | 40.7(7) | |
| C35 | C31 | C32 | C43 | 178.0(7) | C88 | C77 | C78 | Fe6 | -118.4(7) | |
| C36 | C37 | C38 | Fe3 | -60.2(6) | C88 | C77 | C78 | C79 | -178.5(6) | |
| C36 | C37 | C38 | C39 | -0.5(9) | C89 | N6 | C88 | C77 | 55.4(8) | |
| C37 | C36 | C40 | Fe3 | 59.1(5) | C90 | N6 | C88 | C77 | 175.5(6) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H3 | 7638 | 7284 | -16 | 22 |
| H4 | 9611 | 6803 | -562 | 25 |
| H5 | 10472 | 6222 | 119 | 20 |
| H6 | 5134 | 5947 | 748 | 36 |
| H7 | 3794 | 6606 | 341 | 35 |
| H8 | 4792 | 6691 | -703 | 36 |
| H9 | 6741 | 6090 | -942 | 37 |
| H10 | 6950 | 5635 | -35 | 38 |
| H11A | 8623 | 5514 | 1760 | 47 |
| H11B | 8207 | 5559 | 1077 | 47 |
| H11C | 6955 | 5759 | 1549 | 47 |
| H12A | 12383 | 6322 | 1390 | 45 |
| H12B | 11986 | 5878 | 1112 | 45 |
| H12C | 12045 | 5934 | 1808 | 45 |
| H13A | 6339 | 6867 | 1410 | 23 |
| H13B | 5926 | 7237 | 968 | 23 |
| H14A | 9287 | 7892 | 1471 | 37 |
| H14B | 7758 | 7870 | 1006 | 37 |
| H14C | 9403 | 7583 | 927 | 37 |
| H15A | 6036 | 7370 | 2207 | 37 |
| H15B | 5642 | 7709 | 1715 | 37 |
| H15C | 7105 | 7791 | 2192 | 37 |
| H18 | 6648 | 6049 | 4655 | 34 |
| H19 | 9050 | 6324 | 5296 | 37 |
| H20 | 10352 | 6937 | 4769 | 31 |
| H21 | 4885 | 7480 | 4335 | 44 |
| H22 | 3413 | 6835 | 4712 | 42 |
| H23 | 4831 | 6654 | 5691 | 37 |
| H24 | 7058 | 7193 | 5914 | 39 |
| H25 | 7139 | 7698 | 5069 | 41 |
| H26A | 8289 | 7918 | 3271 | 48 |
| H26B | 7834 | 7831 | 3941 | 48 |
| H26C | 6638 | 7651 | 3432 | 48 |
| H27A | 12080 | 7102 | 3591 | 49 |
| H27B | 11577 | 7464 | 4036 | 49 |
| H27C | 11764 | 7561 | 3353 | 49 |
| H28A | 4774 | 6395 | 3770 | 33 |
| H28B | 5583 | 6785 | 3442 | 33 |
| H29A | 5126 | 6598 | 2503 | 52 |
| H29B | 3962 | 6228 | 2739 | 52 |
| H29C | 5425 | 6137 | 2271 | 52 |
| H30A | 6568 | 5622 | 2942 | 63 |
| H30B | 5135 | 5733 | 3412 | 63 |
| H30C | 7108 | 5750 | 3594 | 63 |
| H33 | 3279 | 4340 | 5368 | 28 |
| H34 | 770 | 4538 | 4725 | 30 |
| H35 | -754 | 5138 | 5196 | 26 |
| H36 | 4653 | 5783 | 5613 | 36 |
| H37 | 6135 | 5158 | 5183 | 33 |
| H38 | 4666 | 4966 | 4241 | 40 |
| H39 | 2232 | 5464 | 4089 | 46 |
| H40 | 2230 | 5973 | 4935 | 46 |
| H41A | 1025 | 6203 | 6662 | 41 |
| H41B | 1456 | 6116 | 5990 | 41 |
| H41C | 2733 | 5961 | 6493 | 41 |
| H42A | -2524 | 5309 | 6279 | 39 |
| H42B | -2121 | 5720 | 5915 | 39 |
| H42C | -2441 | 5747 | 6605 | 39 |
| H43A | 4929 | 4728 | 6254 | 23 |
| H43B | 4003 | 5113 | 6555 | 23 |
| H44A | 4493 | 4931 | 7522 | 44 |
| H44B | 5732 | 4581 | 7273 | 44 |
| H44C | 4301 | 4464 | 7741 | 44 |
| H45A | 3181 | 3946 | 7087 | 47 |
| H45B | 4609 | 4061 | 6617 | 47 |
| H45C | 2636 | 4067 | 6433 | 47 |
| H48 | 2194 | 5637 | 9978 | 27 |
| H49 | 220 | 5177 | 10575 | 26 |
| H50 | -842 | 4603 | 9905 | 25 |
| H51 | 4432 | 4270 | 9237 | 29 |
| H52 | 5916 | 4910 | 9623 | 26 |
| H53 | 4942 | 5026 | 10660 | 34 |
| H54 | 2915 | 4452 | 10927 | 44 |
| H55 | 2583 | 3983 | 10040 | 41 |
| H56A | 1021 | 3870 | 8224 | 40 |
| H56B | 1218 | 3881 | 8921 | 40 |
| H56C | 2625 | 4097 | 8518 | 40 |
| H57A | -2779 | 4680 | 8638 | 35 |
| H57B | -2400 | 4235 | 8918 | 35 |
| H57C | -2483 | 4289 | 8222 | 35 |
| H58A | 3269 | 5202 | 8546 | 20 |
| H58B | 3726 | 5581 | 8970 | 20 |
| H59A | 313 | 6225 | 8485 | 34 |
| H59B | 1784 | 6188 | 8970 | 34 |
| H59C | 111 | 5907 | 9016 | 34 |
| H60A | 3572 | 5703 | 7770 | 36 |
| H60B | 3806 | 6075 | 8225 | 36 |
| H60C | 2352 | 6099 | 7732 | 36 |
| H63 | -3247 | 3996 | 337 | 26 |
| H64 | -771 | 3758 | -294 | 30 |
| H65 | 592 | 3144 | 198 | 25 |
| H66 | -4823 | 2563 | 617 | 32 |
| H67 | -6336 | 3198 | 221 | 30 |
| H68 | -4944 | 3393 | -736 | 31 |
| H69 | -2601 | 2868 | -943 | 35 |
| H70 | -2536 | 2361 | -95 | 37 |
| H71A | -1240 | 2107 | 1642 | 40 |
| H71B | -1867 | 2223 | 995 | 40 |
| H71C | -2957 | 2367 | 1548 | 40 |
| H72A | 2346 | 2977 | 1221 | 43 |
| H72B | 1927 | 2520 | 995 | 43 |
| H72C | 2289 | 2600 | 1675 | 43 |
| H73A | -4075 | 3237 | 1536 | 27 |
| H73B | -4938 | 3630 | 1229 | 27 |
| H74A | -3168 | 4406 | 2077 | 52 |
| H74B | -4507 | 4299 | 1568 | 52 |
| H74C | -2505 | 4287 | 1438 | 52 |
| H75A | -4394 | 3424 | 2523 | 56 |
| H75B | -5682 | 3761 | 2261 | 56 |
| H75C | -4230 | 3898 | 2717 | 56 |
| H78 | -2005 | 2724 | 4993 | 26 |
| H79 | -39 | 3187 | 5558 | 28 |
| H80 | 932 | 3758 | 4888 | 22 |
| H81 | -4437 | 4070 | 4215 | 37 |
| H82 | -5751 | 3417 | 4592 | 35 |
| H83 | -4797 | 3319 | 5648 | 44 |
| H84 | -2826 | 3907 | 5919 | 49 |
| H85 | -2566 | 4373 | 5021 | 54 |
| H86A | -916 | 4468 | 3186 | 46 |
| H86B | -1110 | 4465 | 3883 | 46 |
| H86C | -2538 | 4253 | 3480 | 46 |
| H87A | 2829 | 3652 | 3586 | 48 |
| H87B | 2499 | 4087 | 3901 | 48 |
| H87C | 2515 | 4059 | 3202 | 48 |
| H88A | -3234 | 3139 | 3556 | 24 |
| H88B | -3657 | 2769 | 3995 | 24 |
| H89A | -393 | 2098 | 3503 | 42 |
| H89B | -1762 | 2161 | 4011 | 42 |
| H89C | -47 | 2429 | 4009 | 42 |
| H90A | -3607 | 2641 | 2774 | 41 |
| H90B | -3895 | 2278 | 3238 | 41 |
| H90C | -2452 | 2234 | 2750 | 41 |
| H91A | 7821 | 6560 | 6618 | 61 |
| H91B | 6269 | 6828 | 6865 | 61 |
| H91C | 6335 | 6341 | 6982 | 61 |
| H93A | 7709 | 6789 | 8366 | 62 |
| H93B | 6289 | 6480 | 8114 | 62 |
| H93C | 6175 | 6964 | 7973 | 62 |
| H94A | 6747 | 3372 | 6833 | 73 |
| H94B | 4786 | 3282 | 6976 | 73 |
| H94C | 6206 | 2941 | 7123 | 73 |
| H96A | 8012 | 3519 | 8338 | 79 |
| H96B | 8792 | 3521 | 7693 | 79 |
| H96C | 8282 | 3093 | 7995 | 79 |
| H97A | 1590 | 5237 | 2798 | 73 |
| H97B | 2062 | 4929 | 3322 | 73 |
| H97C | 1346 | 4749 | 2717 | 73 |
| H97D | 5355 | 4885 | 2778 | 73 |
| H97E | 3618 | 4644 | 2911 | 73 |
| H97F | 3854 | 5112 | 3125 | 73 |
| H99A | 3132 | 4974 | 1792 | 95 |
| H99B | 5138 | 4999 | 1921 | 95 |
| H99C | 3948 | 5391 | 2044 | 95 |
| H99D | 1672 | 5185 | 1668 | 95 |
| H99E | 990 | 5200 | 2326 | 95 |
| H99F | 1349 | 4764 | 2019 | 95 |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| O9A | 0.614(11) | O9B | 0.386(11) | C97A | 0.614(11) | ||
| H97A | 0.614(11) | H97B | 0.614(11) | H97C | 0.614(11) | ||
| C97B | 0.386(11) | H97D | 0.386(11) | H97E | 0.386(11) | ||
| H97F | 0.386(11) | C98A | 0.614(11) | C98B | 0.386(11) | ||
| C99A | 0.614(11) | H99A | 0.614(11) | H99B | 0.614(11) | ||
| H99C | 0.614(11) | C99B | 0.386(11) | H99D | 0.386(11) | ||
| H99E | 0.386(11) | H99F | 0.386(11) |
Experimental
Single crystals of C33H50Cl2Fe2N2O3Si2Zn2 [mo_B0437_0m] were []. A suitable crystal was selected and [] on a Bruker D8 Venture diffractometer. The crystal was kept at 100.0 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_B0437_0m]
Crystal Data for C33H50Cl2Fe2N2O3Si2Zn2 (M =892.27 g/mol): monoclinic, space group P21 (no. 4), a = 7.841(2) Å, b = 32.342(9) Å, c = 22.860(6) Å, β = 90.347(3)°, V = 5797(3) Å3, Z = 6, T = 100.0 K, μ(MoKα) = 2.197 mm-1, Dcalc = 1.534 g/cm3, 166247 reflections measured (4.364° ≤ 2Θ ≤ 57.59°), 29896 unique (Rint = 0.0595, Rsigma = 0.0460) which were used in all calculations. The final R1 was 0.0417 (I > 2σ(I)) and wR2 was 0.0872 (all data).
Refinement model description
Number of restraints - 1, number of constraints - unknown.
Details:
1. Twinned data refinement
Scales: 0.775(1) 0.225(1)
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. Uiso/Uaniso restraints and constraints
Uanis(C99A) = Uanis(C99B)
Uanis(C97B) = Uanis(C97A)
Uanis(O9B) = Uanis(O9A)
Uanis(C98B) = Uanis(C98A)
4. Others
Sof(O9B)=Sof(C97B)=Sof(H97D)=Sof(H97E)=Sof(H97F)=Sof(C98B)=Sof(C99B)=
Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(1)
Sof(O9A)=Sof(C97A)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C98A)=Sof(C99A)=
Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
C13(H13A,H13B), C28(H28A,H28B), C43(H43A,H43B), C58(H58A,H58B), C73(H73A,
H73B), C88(H88A,H88B)
5.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),
C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
C70(H70), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
C85(H85)
5.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), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,
H74B,H74C), C75(H75A,H75B,H75C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,
H93C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C97A(H97A,H97B,H97C),
C97B(H97D,H97E,H97F), C99A(H99A,H99B,H99C), C99B(H99D,H99E,H99F)
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.