| Identification code | 2870_twin1_hklf4 |
| Empirical formula | C50H55Cl4Fe2N2O2Si2Zn |
| Formula weight | 1091.01 |
| Temperature/K | 173 |
| Crystal system | triclinic |
| Space group | P-1 |
| a/Å | 14.1820(10) |
| b/Å | 16.7847(11) |
| c/Å | 21.5947(15) |
| α/° | 77.232(6) |
| β/° | 83.623(6) |
| γ/° | 89.793(6) |
| Volume/Å3 | 4981.1(6) |
| Z | 4 |
| ρcalcg/cm3 | 1.452 |
| μ/mm‑1 | 1.353 |
| F(000) | 2252.0 |
| Crystal size/mm3 | 0.2 × 0.2 × 0.2 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.58 to 52 |
| Index ranges | -17 ≤ h ≤ 17, -20 ≤ k ≤ 20, -26 ≤ l ≤ 26 |
| Reflections collected | 22949 |
| Independent reflections | 22949 [Rint = ?, Rsigma = 0.1270] |
| Data/restraints/parameters | 22949/48/1165 |
| Goodness-of-fit on F2 | 0.898 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0520, wR2 = 0.0853 |
| Final R indexes [all data] | R1 = 0.0971, wR2 = 0.0945 |
| Largest diff. peak/hole / e Å-3 | 0.82/-0.95 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Zn1 | -2530.2(5) | 6045.4(4) | 4720.2(3) | 21.17(18) |
| Cl1 | -2305.1(11) | 6046.2(9) | 3651.5(7) | 25.7(4) |
| Cl2 | -4075.5(11) | 5730.1(10) | 5110.1(8) | 33.1(4) |
| Cl3 | -2127.8(14) | 7237.9(9) | 4928.1(8) | 39.8(5) |
| Cl4 | -1565.2(11) | 5044.9(9) | 5157.2(7) | 23.8(4) |
| Zn2 | -17489.5(5) | 9100.9(4) | 4726.3(3) | 21.75(18) |
| Cl5 | -17267.8(12) | 9683.3(9) | 3656.8(7) | 26.9(4) |
| Cl6 | -19042.1(11) | 9199.8(11) | 5106.0(8) | 34.8(4) |
| Cl7 | -16562.6(11) | 9883.8(8) | 5162.9(7) | 23.7(4) |
| Cl8 | -17062.3(13) | 7793.8(9) | 4955.5(8) | 37.8(5) |
| Fe1 | -4185.5(6) | 8548.2(5) | 2899.9(4) | 16.6(2) |
| Si1 | -3933.3(12) | 7050.5(9) | 1993.5(8) | 15.6(4) |
| O1 | -3174(3) | 6437(2) | 2367.9(19) | 22.8(10) |
| N1 | -5340(4) | 6093(3) | 3886(2) | 18.9(12) |
| C1 | -4637(4) | 7637(3) | 2501(3) | 13.8(14) |
| C2 | -4977(4) | 7509(3) | 3176(3) | 11.6(14) |
| C3 | -5536(4) | 8177(3) | 3286(3) | 15.5(14) |
| C4 | -5552(4) | 8740(3) | 2694(3) | 17.2(14) |
| C5 | -5010(4) | 8415(3) | 2227(3) | 16.9(14) |
| C6 | -2742(4) | 8534(4) | 2867(4) | 32.2(17) |
| C7 | -3148(5) | 8480(4) | 3491(4) | 34.6(18) |
| C8 | -3693(5) | 9183(4) | 3494(3) | 31.7(17) |
| C9 | -3627(4) | 9671(4) | 2881(3) | 26.0(15) |
| C10 | -3039(4) | 9259(4) | 2485(3) | 32.2(17) |
| C11 | -4701(4) | 6853(3) | 3718(3) | 17.2(14) |
| C12 | -5174(6) | 5578(4) | 3414(3) | 51(2) |
| C13 | -6354(5) | 6273(4) | 4014(4) | 54(2) |
| C14 | -4774(4) | 6419(3) | 1670(3) | 17.4(15) |
| C15 | -4473(5) | 5738(4) | 1448(3) | 23.1(16) |
| C16 | -5062(5) | 5336(4) | 1137(3) | 29.5(18) |
| C17 | -5959(5) | 5611(4) | 1055(3) | 34.5(19) |
| C18 | -6276(5) | 6268(4) | 1281(3) | 34.2(18) |
| C19 | -5680(4) | 6674(4) | 1594(3) | 22.6(15) |
| C20 | -3291(4) | 7767(3) | 1293(3) | 21.6(15) |
| C21 | -3714(6) | 8031(5) | 739(3) | 54(2) |
| C22 | -3272(8) | 8607(5) | 223(4) | 80(3) |
| C23 | -2399(8) | 8931(5) | 265(4) | 63(3) |
| C24 | -1980(6) | 8687(5) | 798(4) | 52(2) |
| C25 | -2412(5) | 8111(4) | 1308(3) | 37.0(19) |
| Fe2 | -9189.1(6) | 7641.8(5) | 2940.8(4) | 15.2(2) |
| Si2 | -8942.0(12) | 9604.1(9) | 2008.3(8) | 16.0(4) |
| O2 | -8173(3) | 9994(2) | 2382.9(18) | 20.7(10) |
| N2 | -10382(4) | 9547(3) | 3899(2) | 16.8(12) |
| C26 | -9680(4) | 8753(3) | 2523(3) | 14.2(14) |
| C27 | -9990(4) | 8527(3) | 3211(3) | 13.3(14) |
| C28 | -10526(4) | 7783(3) | 3328(3) | 17.7(14) |
| C29 | -10557(4) | 7545(3) | 2745(3) | 18.1(15) |
| C30 | -10047(4) | 8125(3) | 2265(3) | 18.7(15) |
| C31 | -7750(4) | 7717(4) | 2883(4) | 32.5(18) |
| C32 | -8131(5) | 7444(4) | 3518(3) | 28.9(17) |
| C33 | -8641(5) | 6710(4) | 3564(3) | 31.8(18) |
| C34 | -8574(4) | 6536(3) | 2956(3) | 24.0(16) |
| C35 | -8022(4) | 7169(4) | 2522(3) | 28.9(17) |
| C36 | -9692(4) | 8903(3) | 3732(3) | 20.0(15) |
| C37A | -11240(20) | 9076(17) | 4326(19) | 53(9) |
| C37B | -11385(9) | 9349(8) | 3953(8) | 28(4) |
| C38A | -10840(30) | 10124(16) | 3361(14) | 78(13) |
| C38B | -10111(10) | 10344(5) | 3427(5) | 19(4) |
| C39 | -9723(5) | 10446(3) | 1670(3) | 19.6(15) |
| C40 | -10694(5) | 10329(4) | 1706(3) | 26.6(17) |
| C41 | -11275(5) | 10935(4) | 1420(3) | 42(2) |
| C42 | -10888(5) | 11682(4) | 1088(3) | 33.4(19) |
| C43 | -9933(5) | 11819(4) | 1039(3) | 35.3(19) |
| C44 | -9353(5) | 11207(4) | 1326(3) | 30.4(18) |
| C45 | -8339(5) | 9225(3) | 1320(3) | 24.6(16) |
| C46 | -8833(6) | 9165(4) | 812(3) | 39(2) |
| C47 | -8435(7) | 8853(5) | 307(4) | 62(3) |
| C48 | -7513(8) | 8604(5) | 291(4) | 66(3) |
| C49 | -6995(6) | 8659(4) | 780(4) | 57(3) |
| C50 | -7406(5) | 8972(4) | 1292(3) | 35.5(19) |
| Fe3 | -1802.9(6) | 2600.4(5) | 2836.4(4) | 17.8(2) |
| Si3 | -1636.8(12) | 4580.3(9) | 1996.3(8) | 15.8(4) |
| O3 | -2604(3) | 4847(2) | 2375.9(19) | 24.6(11) |
| N3 | -875(3) | 4227(3) | 4023(2) | 17.8(12) |
| C51 | -1103(4) | 3696(3) | 2502(3) | 12.2(13) |
| C52 | -1120(4) | 3412(3) | 3195(3) | 12.0(13) |
| C53 | -672(4) | 2642(3) | 3317(3) | 15.0(14) |
| C54 | -363(4) | 2436(3) | 2738(3) | 23.3(15) |
| C55 | -624(4) | 3075(3) | 2236(3) | 13.3(13) |
| C56 | -3190(5) | 2781(4) | 2687(3) | 30.1(17) |
| C57 | -3117(5) | 2440(4) | 3330(3) | 35.2(18) |
| C58 | -2674(5) | 1675(4) | 3377(3) | 31.5(17) |
| C59 | -2449(4) | 1550(4) | 2751(3) | 25.6(15) |
| C60 | -2778(4) | 2230(4) | 2334(3) | 26.6(16) |
| C61 | -1583(4) | 3835(3) | 3686(3) | 18.4(14) |
| C62 | -375(4) | 3602(3) | 4460(3) | 25.5(16) |
| C63 | -203(4) | 4800(3) | 3574(3) | 25.7(16) |
| C64 | -759(4) | 5452(3) | 1720(3) | 17.6(14) |
| C65 | 196(4) | 5352(4) | 1813(3) | 22.0(16) |
| C66 | 847(5) | 5974(4) | 1556(3) | 27.9(17) |
| C67 | 577(5) | 6708(4) | 1220(3) | 29.2(18) |
| C68 | -354(5) | 6821(4) | 1121(3) | 30.0(18) |
| C69 | -1012(5) | 6217(4) | 1374(3) | 27.5(17) |
| C70 | -1898(5) | 4275(3) | 1244(3) | 22.3(16) |
| C71 | -1155(5) | 4263(4) | 762(3) | 25.7(16) |
| C72 | -1299(6) | 3998(4) | 218(3) | 40(2) |
| C73 | -2189(6) | 3745(4) | 144(3) | 39(2) |
| C74 | -2938(6) | 3767(4) | 594(3) | 42(2) |
| C75 | -2786(5) | 4028(3) | 1141(3) | 27.8(17) |
| Fe4 | -16794.9(6) | 13643.9(5) | 2839.6(4) | 17.6(2) |
| Si4 | -16667.2(12) | 12081.4(10) | 2040.3(8) | 17.2(4) |
| O4 | -17603(3) | 11580(2) | 2440.8(19) | 25.7(11) |
| N4 | -15865(4) | 11346(3) | 4037(2) | 21.4(13) |
| C76 | -16128(4) | 12695(3) | 2526(3) | 13.6(14) |
| C77 | -16133(4) | 12611(3) | 3214(3) | 14.3(14) |
| C78 | -15654(4) | 13304(3) | 3331(3) | 14.9(14) |
| C79 | -15357(4) | 13818(4) | 2721(3) | 26.4(17) |
| C80 | -15637(4) | 13461(3) | 2242(3) | 18.5(15) |
| C81 | -18191(5) | 13586(4) | 2724(4) | 33.0(19) |
| C82 | -18086(5) | 13618(4) | 3363(3) | 32.7(18) |
| C83 | -17592(5) | 14336(4) | 3357(3) | 30.9(18) |
| C84 | -17399(5) | 14761(4) | 2705(3) | 34.0(18) |
| C85 | -17760(4) | 14294(4) | 2314(3) | 27.9(17) |
| C86 | -16578(4) | 11920(3) | 3716(3) | 20.1(15) |
| C87 | -15200(4) | 11024(3) | 3577(3) | 26.9(17) |
| C88 | -15340(4) | 11721(4) | 4472(3) | 29.0(17) |
| C89 | -15759(4) | 11401(3) | 1746(3) | 20.4(15) |
| C90 | -14799(5) | 11564(4) | 1720(3) | 36.8(19) |
| C91 | -14113(5) | 11153(4) | 1415(4) | 47(2) |
| C92 | -14377(5) | 10539(4) | 1130(3) | 34.1(18) |
| C93 | -15325(5) | 10355(4) | 1161(3) | 27.7(17) |
| C94 | -15997(5) | 10783(3) | 1453(3) | 24.3(16) |
| C95 | -17011(5) | 12790(3) | 1309(3) | 19.6(15) |
| C96 | -17939(5) | 13050(4) | 1246(3) | 31.5(18) |
| C97 | -18161(6) | 13607(4) | 710(4) | 48(2) |
| C98 | -17474(7) | 13926(5) | 226(4) | 54(2) |
| C99 | -16548(7) | 13675(5) | 268(4) | 60(3) |
| C100 | -16334(5) | 13102(4) | 804(3) | 39.2(19) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Zn1 | 22.0(4) | 20.8(4) | 19.4(4) | -1.8(4) | -2.2(4) | 1.2(3) |
| Cl1 | 25.6(10) | 33.6(10) | 18.4(9) | -6.1(7) | -4.6(7) | 4.6(8) |
| Cl2 | 22.9(10) | 44(1) | 24.5(10) | 8.8(8) | -1.8(8) | -2.0(8) |
| Cl3 | 67.0(14) | 25.4(9) | 27.7(11) | -10.3(8) | 0.5(9) | -2.2(9) |
| Cl4 | 28.3(10) | 24.7(8) | 20.1(9) | -6.6(7) | -6.7(7) | 8.4(7) |
| Zn2 | 23.2(5) | 23.2(4) | 20.0(4) | -7.0(4) | -2.7(4) | -1.4(3) |
| Cl5 | 26.8(10) | 32.8(10) | 19.9(10) | -2.4(7) | -4.8(8) | -1.2(8) |
| Cl6 | 21.2(9) | 58.8(12) | 30.4(11) | -23.2(9) | -2.3(8) | -0.4(8) |
| Cl7 | 26.0(9) | 22.5(8) | 22.0(9) | -1.2(7) | -7.3(8) | -7.2(7) |
| Cl8 | 63.4(14) | 22.0(9) | 27.6(10) | -3.2(7) | -8.4(9) | -0.2(9) |
| Fe1 | 14.5(5) | 13.6(5) | 22.8(6) | -5.5(4) | -3.7(4) | -1.2(4) |
| Si1 | 17.8(10) | 15.0(9) | 14.4(10) | -4.0(7) | -1.9(8) | -2.1(8) |
| O1 | 23(3) | 21(2) | 22(3) | -1.9(19) | 0(2) | 4.7(19) |
| N1 | 30(3) | 10(3) | 14(3) | 1(2) | 1(2) | 5(2) |
| C1 | 12(3) | 12(3) | 18(4) | -4(3) | -3(3) | -1(3) |
| C2 | 9(3) | 9(3) | 16(4) | -1(3) | -1(3) | -1(3) |
| C3 | 4(3) | 17(3) | 28(4) | -12(3) | 4(3) | -1(3) |
| C4 | 10(3) | 15(3) | 29(4) | -6(3) | -7(3) | 3(3) |
| C5 | 14(4) | 17(3) | 19(4) | -2(3) | -4(3) | -4(3) |
| C6 | 10(4) | 36(4) | 58(5) | -22(4) | -15(4) | 1(3) |
| C7 | 28(4) | 33(4) | 46(4) | -4(3) | -25(4) | -6(3) |
| C8 | 31(4) | 31(4) | 44(4) | -26(3) | -17(3) | -3(3) |
| C9 | 26.4(18) | 24.1(17) | 28.2(18) | -6.8(11) | -3.3(11) | 0.2(10) |
| C10 | 17(4) | 30(4) | 46(4) | -5(3) | 2(3) | -13(3) |
| C11 | 16(4) | 18(3) | 18(4) | -4(3) | -4(3) | -1(3) |
| C12 | 96(7) | 31(4) | 22(4) | -9(3) | 10(4) | -27(4) |
| C13 | 17(4) | 33(4) | 93(7) | 14(4) | 14(4) | 0(3) |
| C14 | 27(4) | 12(3) | 10(3) | 2(3) | 4(3) | -2(3) |
| C15 | 27(4) | 21(4) | 22(4) | -4(3) | -8(3) | -4(3) |
| C16 | 50(5) | 9(3) | 31(4) | -7(3) | -6(4) | 2(3) |
| C17 | 43(5) | 38(5) | 24(4) | -9(3) | -3(4) | -18(4) |
| C18 | 27(4) | 49(5) | 30(4) | -16(4) | -3(3) | -2(4) |
| C19 | 20(4) | 27(4) | 24(4) | -13(3) | -2(3) | 4(3) |
| C20 | 22(4) | 15(3) | 27(4) | -5(3) | 5(3) | 3(3) |
| C21 | 60(6) | 70(6) | 23(5) | 8(4) | -7(4) | -26(5) |
| C22 | 110(9) | 73(7) | 41(6) | 21(5) | -8(6) | -27(6) |
| C23 | 87(8) | 44(5) | 44(6) | 3(5) | 29(6) | -16(5) |
| C24 | 39(5) | 48(5) | 62(7) | -11(5) | 19(5) | -18(4) |
| C25 | 39(5) | 40(4) | 25(4) | 3(3) | 2(4) | -10(4) |
| Fe2 | 13.2(5) | 13.0(4) | 19.6(5) | -3.4(4) | -3.3(4) | 0.0(4) |
| Si2 | 16.7(10) | 12.9(9) | 18(1) | -3.0(7) | -1.1(8) | -4.0(8) |
| O2 | 15(2) | 26(2) | 19(2) | 0.9(19) | -0.5(19) | -4.8(19) |
| N2 | 24(3) | 14(3) | 13(3) | -6(2) | 3(2) | -8(2) |
| C26 | 8(3) | 13(3) | 20(4) | -2(3) | 2(3) | 1(3) |
| C27 | 6(3) | 15(3) | 18(4) | -2(3) | -2(3) | 4(3) |
| C28 | 18(4) | 17(3) | 19(4) | -5(3) | -1(3) | -3(3) |
| C29 | 7(3) | 11(3) | 38(4) | -11(3) | -3(3) | -6(3) |
| C30 | 14(4) | 22(4) | 24(4) | -12(3) | -3(3) | 3(3) |
| C31 | 12(4) | 28(4) | 61(6) | -14(4) | -10(4) | 4(3) |
| C32 | 26(4) | 33(4) | 36(5) | -17(3) | -18(4) | 20(3) |
| C33 | 36(5) | 17(4) | 41(5) | 3(3) | -16(4) | 16(3) |
| C34 | 25(4) | 13(3) | 37(4) | -10(3) | -7(3) | 9(3) |
| C35 | 16(4) | 36(4) | 34(4) | -8(3) | 1(3) | 8(3) |
| C36 | 21(4) | 22(3) | 22(4) | -16(3) | -1(3) | 2(3) |
| C37A | 42(17) | 50(20) | 90(30) | -48(18) | -22(18) | -9(14) |
| C37B | 23(7) | 28(8) | 39(9) | -20(7) | -7(7) | 6(6) |
| C38A | 100(30) | 42(17) | 110(30) | -32(17) | -50(20) | 60(20) |
| C38B | 27(8) | 14(5) | 14(6) | 1(4) | 6(5) | 10(5) |
| C39 | 31(4) | 19(3) | 13(4) | -8(3) | -11(3) | 1(3) |
| C40 | 31(4) | 20(4) | 27(4) | 2(3) | -10(3) | 0(3) |
| C41 | 38(5) | 42(5) | 48(5) | -8(4) | -14(4) | 3(4) |
| C42 | 45(5) | 22(4) | 35(5) | -5(3) | -18(4) | 10(4) |
| C43 | 55(6) | 12(4) | 38(5) | 2(3) | -17(4) | -3(4) |
| C44 | 28(4) | 25(4) | 37(5) | 1(3) | -10(4) | -6(3) |
| C45 | 32(4) | 12(3) | 26(4) | 0(3) | 4(3) | -6(3) |
| C46 | 51(5) | 39(5) | 23(4) | -5(3) | 9(4) | -13(4) |
| C47 | 97(9) | 52(6) | 34(5) | -19(4) | 24(5) | -32(6) |
| C48 | 104(9) | 40(5) | 48(6) | -28(5) | 49(6) | -31(6) |
| C49 | 64(7) | 29(5) | 68(7) | -12(4) | 43(5) | 7(4) |
| C50 | 43(5) | 23(4) | 35(5) | -7(3) | 18(4) | -5(3) |
| Fe3 | 18.8(6) | 14.5(5) | 20.4(6) | -4.6(4) | -1.6(4) | -6.1(4) |
| Si3 | 17.9(10) | 13.0(9) | 17.3(10) | -4.3(7) | -3.5(8) | 1.8(7) |
| O3 | 17(3) | 27(2) | 33(3) | -12(2) | -7(2) | -4(2) |
| N3 | 18(3) | 17(3) | 21(3) | -8(2) | -6(2) | 4(2) |
| C51 | 12.4(16) | 11.9(15) | 12.9(16) | -3.8(10) | -1.8(10) | -2.1(10) |
| C52 | 7(3) | 16(3) | 16(3) | -8(3) | 1(3) | -4(2) |
| C53 | 16(4) | 11(3) | 18(3) | -1(2) | -1(3) | -4(3) |
| C54 | 31(4) | 10(3) | 30(4) | -5(3) | -7(3) | 4(3) |
| C55 | 18(4) | 8(3) | 15(3) | -5(2) | 1(3) | -5(3) |
| C56 | 30(5) | 23(4) | 39(4) | -6(3) | -8(3) | -17(3) |
| C57 | 31(5) | 47(4) | 28(4) | -15(3) | 6(4) | -19(4) |
| C58 | 32(5) | 30(4) | 27(4) | 4(3) | -1(3) | -25(3) |
| C59 | 26.8(18) | 24.7(17) | 26.4(18) | -7.8(11) | -3.3(11) | -2.4(10) |
| C60 | 20(4) | 32(4) | 29(4) | -7(3) | -6(3) | -16(3) |
| C61 | 17(4) | 16(3) | 23(4) | -3(3) | -7(3) | -3(3) |
| C62 | 28(4) | 34(4) | 12(4) | -2(3) | 1(3) | -5(3) |
| C63 | 24(4) | 22(4) | 32(4) | -9(3) | -1(3) | -9(3) |
| C64 | 24(4) | 16(3) | 14(4) | -8(3) | 1(3) | -5(3) |
| C65 | 26(4) | 18(3) | 22(4) | -3(3) | -7(3) | 2(3) |
| C66 | 27(4) | 27(4) | 26(4) | 1(3) | -2(3) | -3(3) |
| C67 | 35(5) | 23(4) | 27(4) | -9(3) | 11(4) | -15(3) |
| C68 | 45(5) | 5(3) | 37(5) | -1(3) | -1(4) | 8(3) |
| C69 | 27(4) | 24(4) | 32(4) | -6(3) | -3(3) | 2(3) |
| C70 | 29(4) | 12(3) | 28(4) | -3(3) | -9(3) | 1(3) |
| C71 | 27(4) | 34(4) | 20(4) | -9(3) | -9(3) | 6(3) |
| C72 | 46(5) | 49(5) | 29(5) | -11(4) | -16(4) | 20(4) |
| C73 | 71(6) | 33(4) | 23(4) | -18(3) | -24(4) | 15(4) |
| C74 | 46(6) | 42(5) | 43(5) | -11(4) | -27(4) | -2(4) |
| C75 | 33(4) | 21(4) | 29(4) | -1(3) | -14(3) | 7(3) |
| Fe4 | 18.6(6) | 13.9(5) | 20.0(5) | -3.4(4) | -1.3(4) | 4.3(4) |
| Si4 | 20(1) | 13.9(9) | 17.1(10) | -2.4(7) | -1.9(8) | 1.3(8) |
| O4 | 19(3) | 22(2) | 31(3) | 5(2) | -6(2) | 3(2) |
| N4 | 26(3) | 16(3) | 19(3) | 3(2) | -6(2) | 1(2) |
| C76 | 8(3) | 16(3) | 18(4) | -7(3) | -1(3) | 9(3) |
| C77 | 12(3) | 11(3) | 19(4) | -2(3) | 1(3) | 4(3) |
| C78 | 16(4) | 23(3) | 10(3) | -8(3) | -7(3) | 4(3) |
| C79 | 27(4) | 18(4) | 33(4) | -6(3) | 0(3) | -5(3) |
| C80 | 21(4) | 17(3) | 18(4) | -3(3) | -2(3) | 1(3) |
| C81 | 23(4) | 19(4) | 59(6) | -12(4) | -9(4) | 8(3) |
| C82 | 23(4) | 41(4) | 27(5) | 4(3) | 1(3) | 17(3) |
| C83 | 25(4) | 33(4) | 37(5) | -15(4) | -1(3) | 15(3) |
| C84 | 35(5) | 24(4) | 45(5) | -10(3) | -6(4) | 16(3) |
| C85 | 24(4) | 33(4) | 27(4) | -4(3) | -8(3) | 13(3) |
| C86 | 13(3) | 22(3) | 24(4) | -3(3) | -1(3) | 1(3) |
| C87 | 24(4) | 22(4) | 33(4) | -6(3) | 3(3) | 3(3) |
| C88 | 27(4) | 32(4) | 22(4) | 8(3) | -9(3) | -2(3) |
| C89 | 21(4) | 17(3) | 22(4) | -2(3) | -2(3) | -2(3) |
| C90 | 22(4) | 46(5) | 53(5) | -32(4) | -9(4) | 1(4) |
| C91 | 11(4) | 62(5) | 81(7) | -48(5) | -1(4) | 6(4) |
| C92 | 25(5) | 42(5) | 40(5) | -21(4) | -3(4) | 14(4) |
| C93 | 40(5) | 20(4) | 26(4) | -9(3) | -11(3) | 6(3) |
| C94 | 22(4) | 20(4) | 29(4) | -1(3) | 1(3) | 1(3) |
| C95 | 25(4) | 13(3) | 23(4) | -6(3) | -7(3) | -2(3) |
| C96 | 39(5) | 26(4) | 29(4) | 3(3) | -18(4) | -4(3) |
| C97 | 62(6) | 28(4) | 57(6) | -1(4) | -35(5) | 2(4) |
| C98 | 82(8) | 36(5) | 44(6) | 6(4) | -33(5) | -6(5) |
| C99 | 88(8) | 49(5) | 30(5) | 14(4) | -2(5) | -17(5) |
| C100 | 40(5) | 49(5) | 24(4) | -1(4) | -1(4) | -1(4) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Zn1 | Cl1 | 2.2945(17) | C45 | C50 | 1.387(9) | |
| Zn1 | Cl2 | 2.2803(18) | C46 | C47 | 1.377(9) | |
| Zn1 | Cl3 | 2.2380(17) | C47 | C48 | 1.371(12) | |
| Zn1 | Cl4 | 2.2713(17) | C48 | C49 | 1.370(12) | |
| Zn2 | Cl5 | 2.2880(17) | C49 | C50 | 1.398(9) | |
| Zn2 | Cl6 | 2.2821(18) | Fe3 | C51 | 2.042(5) | |
| Zn2 | Cl7 | 2.2774(16) | Fe3 | C52 | 2.011(5) | |
| Zn2 | Cl8 | 2.2394(17) | Fe3 | C53 | 2.015(6) | |
| Fe1 | C1 | 2.053(5) | Fe3 | C54 | 2.054(6) | |
| Fe1 | C2 | 2.019(5) | Fe3 | C55 | 2.046(6) | |
| Fe1 | C3 | 2.045(6) | Fe3 | C56 | 2.040(7) | |
| Fe1 | C4 | 2.045(6) | Fe3 | C57 | 2.030(7) | |
| Fe1 | C5 | 2.013(6) | Fe3 | C58 | 2.051(6) | |
| Fe1 | C6 | 2.041(6) | Fe3 | C59 | 2.047(6) | |
| Fe1 | C7 | 2.040(6) | Fe3 | C60 | 2.028(6) | |
| Fe1 | C8 | 2.022(6) | Si3 | O3 | 1.632(4) | |
| Fe1 | C9 | 2.040(6) | Si3 | C51 | 1.852(6) | |
| Fe1 | C10 | 2.024(6) | Si3 | C64 | 1.876(6) | |
| Si1 | O1 | 1.641(4) | Si3 | C70 | 1.882(6) | |
| Si1 | C1 | 1.843(6) | N3 | C61 | 1.533(7) | |
| Si1 | C14 | 1.886(6) | N3 | C62 | 1.483(7) | |
| Si1 | C20 | 1.862(6) | N3 | C63 | 1.473(7) | |
| N1 | C11 | 1.522(6) | C51 | C52 | 1.464(7) | |
| N1 | C12 | 1.476(7) | C51 | C55 | 1.433(7) | |
| N1 | C13 | 1.477(7) | C52 | C53 | 1.424(7) | |
| C1 | C2 | 1.452(7) | C52 | C61 | 1.497(7) | |
| C1 | C5 | 1.436(7) | C53 | C54 | 1.395(8) | |
| C2 | C3 | 1.421(7) | C54 | C55 | 1.427(8) | |
| C2 | C11 | 1.505(7) | C56 | C57 | 1.397(9) | |
| C3 | C4 | 1.416(8) | C56 | C60 | 1.410(8) | |
| C4 | C5 | 1.406(7) | C57 | C58 | 1.417(9) | |
| C6 | C7 | 1.391(9) | C58 | C59 | 1.416(8) | |
| C6 | C10 | 1.404(8) | C59 | C60 | 1.403(8) | |
| C7 | C8 | 1.410(8) | C64 | C65 | 1.395(8) | |
| C8 | C9 | 1.389(9) | C64 | C69 | 1.403(8) | |
| C9 | C10 | 1.416(8) | C65 | C66 | 1.376(8) | |
| C14 | C15 | 1.386(8) | C66 | C67 | 1.363(8) | |
| C14 | C19 | 1.369(8) | C67 | C68 | 1.367(9) | |
| C15 | C16 | 1.392(8) | C68 | C69 | 1.360(8) | |
| C16 | C17 | 1.369(9) | C70 | C71 | 1.401(8) | |
| C17 | C18 | 1.360(8) | C70 | C75 | 1.384(8) | |
| C18 | C19 | 1.404(8) | C71 | C72 | 1.380(8) | |
| C20 | C21 | 1.382(9) | C72 | C73 | 1.371(9) | |
| C20 | C25 | 1.383(9) | C73 | C74 | 1.365(9) | |
| C21 | C22 | 1.396(10) | C74 | C75 | 1.385(9) | |
| C22 | C23 | 1.375(12) | Fe4 | C76 | 2.055(5) | |
| C23 | C24 | 1.338(11) | Fe4 | C77 | 2.021(5) | |
| C24 | C25 | 1.382(9) | Fe4 | C78 | 2.044(6) | |
| Fe2 | C26 | 2.042(5) | Fe4 | C79 | 2.042(6) | |
| Fe2 | C27 | 2.016(5) | Fe4 | C80 | 2.040(6) | |
| Fe2 | C28 | 2.022(6) | Fe4 | C81 | 2.029(7) | |
| Fe2 | C29 | 2.046(6) | Fe4 | C82 | 2.038(7) | |
| Fe2 | C30 | 2.033(6) | Fe4 | C83 | 2.041(6) | |
| Fe2 | C31 | 2.034(6) | Fe4 | C84 | 2.037(6) | |
| Fe2 | C32 | 2.035(6) | Fe4 | C85 | 2.035(6) | |
| Fe2 | C33 | 2.039(6) | Si4 | O4 | 1.629(4) | |
| Fe2 | C34 | 2.045(5) | Si4 | C76 | 1.847(6) | |
| Fe2 | C35 | 2.041(6) | Si4 | C89 | 1.871(6) | |
| Si2 | O2 | 1.646(4) | Si4 | C95 | 1.867(6) | |
| Si2 | C26 | 1.853(6) | N4 | C86 | 1.512(7) | |
| Si2 | C39 | 1.864(6) | N4 | C87 | 1.482(7) | |
| Si2 | C45 | 1.865(7) | N4 | C88 | 1.502(7) | |
| N2 | C36 | 1.530(7) | C76 | C77 | 1.460(7) | |
| N2 | C37A | 1.55(3) | C76 | C80 | 1.444(7) | |
| N2 | C37B | 1.449(14) | C77 | C78 | 1.433(7) | |
| N2 | C38A | 1.54(2) | C77 | C86 | 1.491(7) | |
| N2 | C38B | 1.515(10) | C78 | C79 | 1.427(8) | |
| C26 | C27 | 1.467(7) | C79 | C80 | 1.400(8) | |
| C26 | C30 | 1.422(7) | C81 | C82 | 1.417(9) | |
| C27 | C28 | 1.425(7) | C81 | C85 | 1.412(8) | |
| C27 | C36 | 1.507(7) | C82 | C83 | 1.394(8) | |
| C28 | C29 | 1.407(8) | C83 | C84 | 1.428(9) | |
| C29 | C30 | 1.395(8) | C84 | C85 | 1.410(8) | |
| C31 | C32 | 1.394(9) | C89 | C90 | 1.384(8) | |
| C31 | C35 | 1.411(8) | C89 | C94 | 1.391(8) | |
| C32 | C33 | 1.411(8) | C90 | C91 | 1.384(8) | |
| C33 | C34 | 1.399(9) | C91 | C92 | 1.385(8) | |
| C34 | C35 | 1.425(8) | C92 | C93 | 1.372(8) | |
| C39 | C40 | 1.383(8) | C93 | C94 | 1.374(8) | |
| C39 | C44 | 1.401(8) | C95 | C96 | 1.397(8) | |
| C40 | C41 | 1.388(8) | C95 | C100 | 1.382(8) | |
| C41 | C42 | 1.383(9) | C96 | C97 | 1.383(9) | |
| C42 | C43 | 1.364(9) | C97 | C98 | 1.364(10) | |
| C43 | C44 | 1.394(8) | C98 | C99 | 1.384(11) | |
| C45 | C46 | 1.389(9) | C99 | C100 | 1.394(10) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | Zn1 | Cl1 | 109.94(7) | C50 | C45 | Si2 | 123.1(5) | |
| Cl3 | Zn1 | Cl1 | 112.94(6) | C50 | C45 | C46 | 116.8(6) | |
| Cl3 | Zn1 | Cl2 | 109.34(7) | C47 | C46 | C45 | 122.4(8) | |
| Cl3 | Zn1 | Cl4 | 110.49(7) | C48 | C47 | C46 | 119.6(9) | |
| Cl4 | Zn1 | Cl1 | 103.36(6) | C49 | C48 | C47 | 120.0(8) | |
| Cl4 | Zn1 | Cl2 | 110.66(6) | C48 | C49 | C50 | 119.9(8) | |
| Cl6 | Zn2 | Cl5 | 109.56(7) | C45 | C50 | C49 | 121.2(8) | |
| Cl7 | Zn2 | Cl5 | 103.77(6) | C51 | Fe3 | C54 | 69.6(2) | |
| Cl7 | Zn2 | Cl6 | 109.71(6) | C51 | Fe3 | C55 | 41.0(2) | |
| Cl8 | Zn2 | Cl5 | 113.13(6) | C51 | Fe3 | C58 | 162.9(2) | |
| Cl8 | Zn2 | Cl6 | 109.66(7) | C51 | Fe3 | C59 | 154.9(2) | |
| Cl8 | Zn2 | Cl7 | 110.84(7) | C52 | Fe3 | C51 | 42.3(2) | |
| C2 | Fe1 | C1 | 41.8(2) | C52 | Fe3 | C53 | 41.4(2) | |
| C2 | Fe1 | C3 | 40.9(2) | C52 | Fe3 | C54 | 68.9(2) | |
| C2 | Fe1 | C4 | 68.7(2) | C52 | Fe3 | C55 | 69.1(2) | |
| C2 | Fe1 | C6 | 121.4(2) | C52 | Fe3 | C56 | 119.2(2) | |
| C2 | Fe1 | C7 | 108.0(2) | C52 | Fe3 | C57 | 106.1(2) | |
| C2 | Fe1 | C8 | 125.4(3) | C52 | Fe3 | C58 | 124.3(2) | |
| C2 | Fe1 | C9 | 161.4(2) | C52 | Fe3 | C59 | 161.8(2) | |
| C2 | Fe1 | C10 | 156.3(2) | C52 | Fe3 | C60 | 155.4(2) | |
| C3 | Fe1 | C1 | 70.0(2) | C53 | Fe3 | C51 | 70.4(2) | |
| C3 | Fe1 | C4 | 40.5(2) | C53 | Fe3 | C54 | 40.1(2) | |
| C4 | Fe1 | C1 | 69.8(2) | C53 | Fe3 | C55 | 68.3(2) | |
| C5 | Fe1 | C1 | 41.4(2) | C53 | Fe3 | C56 | 153.8(2) | |
| C5 | Fe1 | C2 | 68.6(2) | C53 | Fe3 | C57 | 118.9(3) | |
| C5 | Fe1 | C3 | 68.1(2) | C53 | Fe3 | C58 | 106.3(2) | |
| C5 | Fe1 | C4 | 40.5(2) | C53 | Fe3 | C59 | 124.7(2) | |
| C5 | Fe1 | C6 | 129.2(3) | C53 | Fe3 | C60 | 162.8(2) | |
| C5 | Fe1 | C7 | 165.8(3) | C55 | Fe3 | C54 | 40.7(2) | |
| C5 | Fe1 | C8 | 152.6(2) | C55 | Fe3 | C58 | 154.6(2) | |
| C5 | Fe1 | C9 | 119.5(2) | C55 | Fe3 | C59 | 120.9(2) | |
| C5 | Fe1 | C10 | 109.5(3) | C56 | Fe3 | C51 | 107.2(2) | |
| C6 | Fe1 | C1 | 109.3(2) | C56 | Fe3 | C54 | 165.2(3) | |
| C6 | Fe1 | C3 | 154.4(3) | C56 | Fe3 | C55 | 127.7(2) | |
| C6 | Fe1 | C4 | 164.9(3) | C56 | Fe3 | C58 | 67.9(3) | |
| C7 | Fe1 | C1 | 127.0(2) | C56 | Fe3 | C59 | 68.5(2) | |
| C7 | Fe1 | C3 | 118.9(3) | C57 | Fe3 | C51 | 125.2(2) | |
| C7 | Fe1 | C4 | 152.5(3) | C57 | Fe3 | C54 | 153.4(3) | |
| C7 | Fe1 | C6 | 39.9(3) | C57 | Fe3 | C55 | 164.0(3) | |
| C8 | Fe1 | C1 | 164.2(2) | C57 | Fe3 | C56 | 40.1(3) | |
| C8 | Fe1 | C3 | 105.9(3) | C57 | Fe3 | C58 | 40.6(2) | |
| C8 | Fe1 | C4 | 117.6(2) | C57 | Fe3 | C59 | 68.4(3) | |
| C8 | Fe1 | C6 | 67.4(3) | C58 | Fe3 | C54 | 119.3(3) | |
| C8 | Fe1 | C7 | 40.6(2) | C59 | Fe3 | C54 | 107.8(2) | |
| C8 | Fe1 | C9 | 40.0(2) | C59 | Fe3 | C58 | 40.4(2) | |
| C8 | Fe1 | C10 | 67.6(3) | C60 | Fe3 | C51 | 120.5(2) | |
| C9 | Fe1 | C1 | 154.9(2) | C60 | Fe3 | C54 | 127.6(3) | |
| C9 | Fe1 | C3 | 123.7(2) | C60 | Fe3 | C55 | 110.1(2) | |
| C9 | Fe1 | C4 | 105.9(2) | C60 | Fe3 | C56 | 40.6(2) | |
| C9 | Fe1 | C6 | 68.1(3) | C60 | Fe3 | C57 | 67.5(3) | |
| C9 | Fe1 | C7 | 68.2(3) | C60 | Fe3 | C58 | 67.3(3) | |
| C10 | Fe1 | C1 | 120.8(3) | C60 | Fe3 | C59 | 40.3(2) | |
| C10 | Fe1 | C3 | 162.1(2) | O3 | Si3 | C51 | 110.5(2) | |
| C10 | Fe1 | C4 | 126.2(3) | O3 | Si3 | C64 | 111.8(2) | |
| C10 | Fe1 | C6 | 40.4(2) | O3 | Si3 | C70 | 110.8(3) | |
| C10 | Fe1 | C7 | 67.8(3) | C51 | Si3 | C64 | 110.9(3) | |
| C10 | Fe1 | C9 | 40.8(2) | C51 | Si3 | C70 | 107.8(2) | |
| O1 | Si1 | C1 | 114.0(2) | C64 | Si3 | C70 | 104.9(3) | |
| O1 | Si1 | C14 | 108.4(2) | C62 | N3 | C61 | 111.5(4) | |
| O1 | Si1 | C20 | 109.5(3) | C63 | N3 | C61 | 112.9(5) | |
| C1 | Si1 | C14 | 108.4(3) | C63 | N3 | C62 | 111.6(5) | |
| C1 | Si1 | C20 | 109.5(3) | Si3 | C51 | Fe3 | 122.5(3) | |
| C20 | Si1 | C14 | 106.9(3) | C52 | C51 | Fe3 | 67.7(3) | |
| C12 | N1 | C11 | 112.3(5) | C52 | C51 | Si3 | 132.7(4) | |
| C12 | N1 | C13 | 112.3(6) | C55 | C51 | Fe3 | 69.7(3) | |
| C13 | N1 | C11 | 113.1(4) | C55 | C51 | Si3 | 121.9(4) | |
| Si1 | C1 | Fe1 | 128.4(3) | C55 | C51 | C52 | 105.1(5) | |
| C2 | C1 | Fe1 | 67.8(3) | C51 | C52 | Fe3 | 70.0(3) | |
| C2 | C1 | Si1 | 135.6(4) | C51 | C52 | C61 | 125.7(5) | |
| C5 | C1 | Fe1 | 67.8(3) | C53 | C52 | Fe3 | 69.5(3) | |
| C5 | C1 | Si1 | 120.7(4) | C53 | C52 | C51 | 108.1(5) | |
| C5 | C1 | C2 | 103.7(5) | C53 | C52 | C61 | 126.1(5) | |
| C1 | C2 | Fe1 | 70.4(3) | C61 | C52 | Fe3 | 123.3(4) | |
| C1 | C2 | C11 | 128.0(5) | C52 | C53 | Fe3 | 69.1(3) | |
| C3 | C2 | Fe1 | 70.5(3) | C54 | C53 | Fe3 | 71.4(4) | |
| C3 | C2 | C1 | 109.8(5) | C54 | C53 | C52 | 109.2(5) | |
| C3 | C2 | C11 | 121.7(5) | C53 | C54 | Fe3 | 68.5(3) | |
| C11 | C2 | Fe1 | 118.9(4) | C53 | C54 | C55 | 107.8(5) | |
| C2 | C3 | Fe1 | 68.5(3) | C55 | C54 | Fe3 | 69.4(3) | |
| C4 | C3 | Fe1 | 69.8(3) | C51 | C55 | Fe3 | 69.3(3) | |
| C4 | C3 | C2 | 107.9(5) | C54 | C55 | Fe3 | 69.9(3) | |
| C3 | C4 | Fe1 | 69.7(3) | C54 | C55 | C51 | 109.8(5) | |
| C5 | C4 | Fe1 | 68.5(3) | C57 | C56 | Fe3 | 69.6(4) | |
| C5 | C4 | C3 | 107.4(5) | C57 | C56 | C60 | 107.0(6) | |
| C1 | C5 | Fe1 | 70.8(3) | C60 | C56 | Fe3 | 69.3(4) | |
| C4 | C5 | Fe1 | 71.0(3) | C56 | C57 | Fe3 | 70.3(4) | |
| C4 | C5 | C1 | 111.3(5) | C56 | C57 | C58 | 108.6(6) | |
| C7 | C6 | Fe1 | 70.1(4) | C58 | C57 | Fe3 | 70.4(4) | |
| C7 | C6 | C10 | 108.3(6) | C57 | C58 | Fe3 | 68.9(4) | |
| C10 | C6 | Fe1 | 69.2(4) | C59 | C58 | Fe3 | 69.6(4) | |
| C6 | C7 | Fe1 | 70.1(4) | C59 | C58 | C57 | 108.0(6) | |
| C6 | C7 | C8 | 107.2(6) | C58 | C59 | Fe3 | 69.9(3) | |
| C8 | C7 | Fe1 | 69.0(4) | C60 | C59 | Fe3 | 69.2(3) | |
| C7 | C8 | Fe1 | 70.4(4) | C60 | C59 | C58 | 106.6(6) | |
| C9 | C8 | Fe1 | 70.7(4) | C56 | C60 | Fe3 | 70.2(4) | |
| C9 | C8 | C7 | 109.5(6) | C59 | C60 | Fe3 | 70.6(4) | |
| C8 | C9 | Fe1 | 69.3(3) | C59 | C60 | C56 | 109.8(6) | |
| C8 | C9 | C10 | 106.6(6) | C52 | C61 | N3 | 113.5(5) | |
| C10 | C9 | Fe1 | 69.0(3) | C65 | C64 | Si3 | 121.1(4) | |
| C6 | C10 | Fe1 | 70.4(4) | C65 | C64 | C69 | 116.7(6) | |
| C6 | C10 | C9 | 108.3(6) | C69 | C64 | Si3 | 122.1(5) | |
| C9 | C10 | Fe1 | 70.2(4) | C66 | C65 | C64 | 120.5(6) | |
| C2 | C11 | N1 | 114.8(5) | C67 | C66 | C65 | 121.2(6) | |
| C15 | C14 | Si1 | 121.5(5) | C66 | C67 | C68 | 119.4(6) | |
| C19 | C14 | Si1 | 120.0(4) | C69 | C68 | C67 | 120.4(6) | |
| C19 | C14 | C15 | 118.2(6) | C68 | C69 | C64 | 121.8(6) | |
| C14 | C15 | C16 | 121.2(6) | C71 | C70 | Si3 | 119.3(5) | |
| C17 | C16 | C15 | 119.6(6) | C75 | C70 | Si3 | 123.9(5) | |
| C18 | C17 | C16 | 120.2(6) | C75 | C70 | C71 | 116.8(6) | |
| C17 | C18 | C19 | 120.2(7) | C72 | C71 | C70 | 121.5(7) | |
| C14 | C19 | C18 | 120.6(6) | C73 | C72 | C71 | 119.5(7) | |
| C21 | C20 | Si1 | 120.6(5) | C74 | C73 | C72 | 120.9(7) | |
| C21 | C20 | C25 | 116.3(6) | C73 | C74 | C75 | 119.2(7) | |
| C25 | C20 | Si1 | 123.0(5) | C70 | C75 | C74 | 122.1(7) | |
| C20 | C21 | C22 | 121.7(8) | C77 | Fe4 | C76 | 42.0(2) | |
| C23 | C22 | C21 | 119.6(9) | C77 | Fe4 | C78 | 41.3(2) | |
| C24 | C23 | C22 | 119.7(8) | C77 | Fe4 | C79 | 68.8(2) | |
| C23 | C24 | C25 | 120.8(8) | C77 | Fe4 | C80 | 69.1(2) | |
| C24 | C25 | C20 | 121.9(7) | C77 | Fe4 | C81 | 119.3(2) | |
| C26 | Fe2 | C29 | 69.0(2) | C77 | Fe4 | C82 | 107.0(2) | |
| C26 | Fe2 | C34 | 155.5(2) | C77 | Fe4 | C83 | 125.1(3) | |
| C27 | Fe2 | C26 | 42.4(2) | C77 | Fe4 | C84 | 163.5(3) | |
| C27 | Fe2 | C28 | 41.3(2) | C77 | Fe4 | C85 | 154.0(2) | |
| C27 | Fe2 | C29 | 69.1(2) | C78 | Fe4 | C76 | 70.3(2) | |
| C27 | Fe2 | C30 | 69.2(2) | C79 | Fe4 | C76 | 69.2(2) | |
| C27 | Fe2 | C31 | 120.3(2) | C79 | Fe4 | C78 | 40.9(2) | |
| C27 | Fe2 | C32 | 106.3(2) | C80 | Fe4 | C76 | 41.3(2) | |
| C27 | Fe2 | C33 | 123.9(3) | C80 | Fe4 | C78 | 68.7(2) | |
| C27 | Fe2 | C34 | 161.0(2) | C80 | Fe4 | C79 | 40.1(2) | |
| C27 | Fe2 | C35 | 155.8(2) | C80 | Fe4 | C83 | 152.5(2) | |
| C28 | Fe2 | C26 | 69.9(2) | C81 | Fe4 | C76 | 108.3(2) | |
| C28 | Fe2 | C29 | 40.5(2) | C81 | Fe4 | C78 | 152.6(3) | |
| C28 | Fe2 | C30 | 68.0(2) | C81 | Fe4 | C79 | 166.0(3) | |
| C28 | Fe2 | C31 | 154.6(3) | C81 | Fe4 | C80 | 129.2(3) | |
| C28 | Fe2 | C32 | 119.1(3) | C81 | Fe4 | C82 | 40.8(3) | |
| C28 | Fe2 | C33 | 106.1(3) | C81 | Fe4 | C83 | 68.2(3) | |
| C28 | Fe2 | C34 | 124.2(2) | C81 | Fe4 | C84 | 67.8(3) | |
| C28 | Fe2 | C35 | 162.2(2) | C81 | Fe4 | C85 | 40.6(2) | |
| C30 | Fe2 | C26 | 40.8(2) | C82 | Fe4 | C76 | 127.6(3) | |
| C30 | Fe2 | C29 | 40.0(2) | C82 | Fe4 | C78 | 117.2(3) | |
| C30 | Fe2 | C31 | 128.4(3) | C82 | Fe4 | C79 | 151.5(3) | |
| C30 | Fe2 | C32 | 164.5(3) | C82 | Fe4 | C80 | 166.9(3) | |
| C30 | Fe2 | C33 | 154.2(2) | C82 | Fe4 | C83 | 40.0(2) | |
| C30 | Fe2 | C34 | 121.1(2) | C83 | Fe4 | C76 | 164.3(3) | |
| C30 | Fe2 | C35 | 109.4(3) | C83 | Fe4 | C78 | 105.3(3) | |
| C31 | Fe2 | C26 | 108.7(2) | C83 | Fe4 | C79 | 117.9(3) | |
| C31 | Fe2 | C29 | 164.4(3) | C84 | Fe4 | C76 | 153.4(3) | |
| C31 | Fe2 | C32 | 40.1(3) | C84 | Fe4 | C78 | 125.7(3) | |
| C31 | Fe2 | C33 | 67.6(3) | C84 | Fe4 | C79 | 107.9(3) | |
| C31 | Fe2 | C34 | 67.8(2) | C84 | Fe4 | C80 | 119.5(3) | |
| C31 | Fe2 | C35 | 40.5(2) | C84 | Fe4 | C82 | 67.8(3) | |
| C32 | Fe2 | C26 | 126.0(2) | C84 | Fe4 | C83 | 41.0(2) | |
| C32 | Fe2 | C29 | 153.7(3) | C85 | Fe4 | C76 | 119.1(2) | |
| C32 | Fe2 | C33 | 40.5(2) | C85 | Fe4 | C78 | 164.1(2) | |
| C32 | Fe2 | C34 | 67.9(2) | C85 | Fe4 | C79 | 127.5(3) | |
| C32 | Fe2 | C35 | 68.3(3) | C85 | Fe4 | C80 | 109.1(3) | |
| C33 | Fe2 | C26 | 163.1(2) | C85 | Fe4 | C82 | 68.6(3) | |
| C33 | Fe2 | C29 | 119.2(3) | C85 | Fe4 | C83 | 69.0(3) | |
| C33 | Fe2 | C34 | 40.1(2) | C85 | Fe4 | C84 | 40.5(2) | |
| C33 | Fe2 | C35 | 68.2(3) | O4 | Si4 | C76 | 110.7(2) | |
| C34 | Fe2 | C29 | 107.6(2) | O4 | Si4 | C89 | 112.7(2) | |
| C35 | Fe2 | C26 | 120.5(2) | O4 | Si4 | C95 | 109.6(3) | |
| C35 | Fe2 | C29 | 126.3(2) | C76 | Si4 | C89 | 109.9(3) | |
| C35 | Fe2 | C34 | 40.8(2) | C76 | Si4 | C95 | 108.2(3) | |
| O2 | Si2 | C26 | 114.1(2) | C95 | Si4 | C89 | 105.6(3) | |
| O2 | Si2 | C39 | 107.3(2) | C87 | N4 | C86 | 112.9(5) | |
| O2 | Si2 | C45 | 111.4(3) | C87 | N4 | C88 | 111.3(5) | |
| C26 | Si2 | C39 | 109.4(3) | C88 | N4 | C86 | 112.1(4) | |
| C26 | Si2 | C45 | 107.7(3) | Si4 | C76 | Fe4 | 123.7(3) | |
| C39 | Si2 | C45 | 106.8(3) | C77 | C76 | Fe4 | 67.8(3) | |
| C36 | N2 | C37A | 106.5(11) | C77 | C76 | Si4 | 133.0(4) | |
| C36 | N2 | C38A | 119.5(11) | C80 | C76 | Fe4 | 68.8(3) | |
| C37B | N2 | C36 | 116.9(6) | C80 | C76 | Si4 | 121.9(4) | |
| C37B | N2 | C38B | 112.7(7) | C80 | C76 | C77 | 104.9(5) | |
| C38A | N2 | C37A | 103.5(15) | C76 | C77 | Fe4 | 70.2(3) | |
| C38B | N2 | C36 | 107.3(5) | C76 | C77 | C86 | 125.3(5) | |
| Si2 | C26 | Fe2 | 125.3(3) | C78 | C77 | Fe4 | 70.2(3) | |
| C27 | C26 | Fe2 | 67.9(3) | C78 | C77 | C76 | 109.3(5) | |
| C27 | C26 | Si2 | 133.4(4) | C78 | C77 | C86 | 125.4(5) | |
| C30 | C26 | Fe2 | 69.2(3) | C86 | C77 | Fe4 | 125.1(4) | |
| C30 | C26 | Si2 | 121.1(4) | C77 | C78 | Fe4 | 68.5(3) | |
| C30 | C26 | C27 | 105.4(5) | C79 | C78 | Fe4 | 69.5(3) | |
| C26 | C27 | Fe2 | 69.8(3) | C79 | C78 | C77 | 106.7(5) | |
| C26 | C27 | C36 | 128.5(5) | C78 | C79 | Fe4 | 69.6(3) | |
| C28 | C27 | Fe2 | 69.5(3) | C80 | C79 | Fe4 | 69.9(4) | |
| C28 | C27 | C26 | 107.2(5) | C80 | C79 | C78 | 109.3(5) | |
| C28 | C27 | C36 | 123.7(5) | C76 | C80 | Fe4 | 69.9(3) | |
| C36 | C27 | Fe2 | 118.6(4) | C79 | C80 | Fe4 | 70.0(4) | |
| C27 | C28 | Fe2 | 69.1(3) | C79 | C80 | C76 | 109.8(5) | |
| C29 | C28 | Fe2 | 70.7(3) | C82 | C81 | Fe4 | 69.9(4) | |
| C29 | C28 | C27 | 108.8(5) | C85 | C81 | Fe4 | 69.9(4) | |
| C28 | C29 | Fe2 | 68.8(3) | C85 | C81 | C82 | 108.5(6) | |
| C30 | C29 | Fe2 | 69.5(3) | C81 | C82 | Fe4 | 69.3(4) | |
| C30 | C29 | C28 | 108.0(5) | C83 | C82 | Fe4 | 70.1(4) | |
| C26 | C30 | Fe2 | 69.9(3) | C83 | C82 | C81 | 108.5(6) | |
| C29 | C30 | Fe2 | 70.5(3) | C82 | C83 | Fe4 | 69.9(4) | |
| C29 | C30 | C26 | 110.5(5) | C82 | C83 | C84 | 107.2(6) | |
| C32 | C31 | Fe2 | 70.0(4) | C84 | C83 | Fe4 | 69.4(4) | |
| C32 | C31 | C35 | 109.2(6) | C83 | C84 | Fe4 | 69.7(4) | |
| C35 | C31 | Fe2 | 70.0(4) | C85 | C84 | Fe4 | 69.7(3) | |
| C31 | C32 | Fe2 | 69.9(4) | C85 | C84 | C83 | 108.8(6) | |
| C31 | C32 | C33 | 107.6(6) | C81 | C85 | Fe4 | 69.5(4) | |
| C33 | C32 | Fe2 | 69.9(4) | C84 | C85 | Fe4 | 69.8(4) | |
| C32 | C33 | Fe2 | 69.6(3) | C84 | C85 | C81 | 106.9(6) | |
| C34 | C33 | Fe2 | 70.2(4) | C77 | C86 | N4 | 113.4(5) | |
| C34 | C33 | C32 | 108.3(6) | C90 | C89 | Si4 | 121.2(5) | |
| C33 | C34 | Fe2 | 69.7(3) | C90 | C89 | C94 | 115.7(6) | |
| C33 | C34 | C35 | 108.1(6) | C94 | C89 | Si4 | 122.3(5) | |
| C35 | C34 | Fe2 | 69.4(3) | C91 | C90 | C89 | 122.7(6) | |
| C31 | C35 | Fe2 | 69.5(4) | C90 | C91 | C92 | 119.9(7) | |
| C31 | C35 | C34 | 106.6(6) | C93 | C92 | C91 | 118.5(6) | |
| C34 | C35 | Fe2 | 69.8(3) | C92 | C93 | C94 | 120.7(6) | |
| C27 | C36 | N2 | 112.7(5) | C93 | C94 | C89 | 122.4(6) | |
| C40 | C39 | Si2 | 121.4(5) | C96 | C95 | Si4 | 123.0(5) | |
| C40 | C39 | C44 | 116.6(6) | C100 | C95 | Si4 | 120.3(5) | |
| C44 | C39 | Si2 | 121.8(5) | C100 | C95 | C96 | 116.6(6) | |
| C39 | C40 | C41 | 121.9(6) | C97 | C96 | C95 | 121.5(7) | |
| C42 | C41 | C40 | 120.0(7) | C98 | C97 | C96 | 120.7(8) | |
| C43 | C42 | C41 | 119.8(7) | C97 | C98 | C99 | 119.4(8) | |
| C42 | C43 | C44 | 119.8(6) | C98 | C99 | C100 | 119.4(8) | |
| C43 | C44 | C39 | 121.8(6) | C95 | C100 | C99 | 122.2(8) | |
| C46 | C45 | Si2 | 120.1(5) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| N1 | H1A | Cl2 | 1.00 | 2.45 | 3.302(5) | 143.4 |
| N1 | H1A | Cl21 | 1.00 | 2.72 | 3.385(5) | 124.1 |
| N2 | H2A | Cl62 | 1.00 | 2.68 | 3.365(5) | 125.9 |
| N2 | H2A | Cl63 | 1.00 | 2.53 | 3.342(5) | 138.6 |
| N3 | H3B | Cl4 | 1.00 | 2.20 | 3.130(5) | 153.7 |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | C1 | C2 | C3 | 59.7(4) | C50 | C45 | C46 | C47 | 1.3(10) | |
| Fe1 | C1 | C2 | C11 | -111.9(6) | Fe3 | C51 | C52 | C53 | 59.2(4) | |
| Fe1 | C1 | C5 | C4 | -59.6(4) | Fe3 | C51 | C52 | C61 | -117.3(6) | |
| Fe1 | C2 | C3 | C4 | 58.8(4) | Fe3 | C51 | C55 | C54 | -58.3(4) | |
| Fe1 | C2 | C11 | N1 | -179.7(3) | Fe3 | C52 | C53 | C54 | 60.4(4) | |
| Fe1 | C3 | C4 | C5 | 58.3(4) | Fe3 | C52 | C61 | N3 | 163.4(4) | |
| Fe1 | C4 | C5 | C1 | 59.5(4) | Fe3 | C53 | C54 | C55 | 58.3(4) | |
| Fe1 | C6 | C7 | C8 | -59.3(4) | Fe3 | C54 | C55 | C51 | 57.9(4) | |
| Fe1 | C6 | C10 | C9 | 60.3(4) | Fe3 | C56 | C57 | C58 | -60.3(4) | |
| Fe1 | C7 | C8 | C9 | -60.1(4) | Fe3 | C56 | C60 | C59 | 59.6(4) | |
| Fe1 | C8 | C9 | C10 | -59.2(4) | Fe3 | C57 | C58 | C59 | -58.8(4) | |
| Fe1 | C9 | C10 | C6 | -60.4(4) | Fe3 | C58 | C59 | C60 | -59.7(4) | |
| Si1 | C1 | C2 | Fe1 | 122.9(6) | Fe3 | C59 | C60 | C56 | -59.4(4) | |
| Si1 | C1 | C2 | C3 | -177.3(5) | Si3 | C51 | C52 | Fe3 | 114.3(5) | |
| Si1 | C1 | C2 | C11 | 11.0(10) | Si3 | C51 | C52 | C53 | 173.5(4) | |
| Si1 | C1 | C5 | Fe1 | -122.6(4) | Si3 | C51 | C52 | C61 | -3.0(9) | |
| Si1 | C1 | C5 | C4 | 177.8(4) | Si3 | C51 | C55 | Fe3 | -116.4(4) | |
| Si1 | C14 | C15 | C16 | -171.8(5) | Si3 | C51 | C55 | C54 | -174.7(4) | |
| Si1 | C14 | C19 | C18 | 172.0(5) | Si3 | C64 | C65 | C66 | 174.0(5) | |
| Si1 | C20 | C21 | C22 | 175.8(6) | Si3 | C64 | C69 | C68 | -173.4(5) | |
| Si1 | C20 | C25 | C24 | -175.1(5) | Si3 | C70 | C71 | C72 | 176.2(5) | |
| O1 | Si1 | C1 | Fe1 | 68.1(4) | Si3 | C70 | C75 | C74 | -176.5(5) | |
| O1 | Si1 | C1 | C2 | -28.9(7) | O3 | Si3 | C51 | Fe3 | 60.3(4) | |
| O1 | Si1 | C1 | C5 | 153.0(4) | O3 | Si3 | C51 | C52 | -28.2(6) | |
| O1 | Si1 | C14 | C15 | -35.0(5) | O3 | Si3 | C51 | C55 | 145.2(4) | |
| O1 | Si1 | C14 | C19 | 151.3(5) | O3 | Si3 | C64 | C65 | 133.6(5) | |
| O1 | Si1 | C20 | C21 | 146.0(5) | O3 | Si3 | C64 | C69 | -50.9(5) | |
| O1 | Si1 | C20 | C25 | -39.1(6) | O3 | Si3 | C70 | C71 | 161.0(4) | |
| C1 | Si1 | C14 | C15 | -159.2(5) | O3 | Si3 | C70 | C75 | -21.5(6) | |
| C1 | Si1 | C14 | C19 | 27.1(6) | C51 | Si3 | C64 | C65 | 9.8(6) | |
| C1 | Si1 | C20 | C21 | -88.3(6) | C51 | Si3 | C64 | C69 | -174.7(5) | |
| C1 | Si1 | C20 | C25 | 86.6(6) | C51 | Si3 | C70 | C71 | -78.0(5) | |
| C1 | C2 | C3 | Fe1 | -59.7(4) | C51 | Si3 | C70 | C75 | 99.5(5) | |
| C1 | C2 | C3 | C4 | -0.8(6) | C51 | C52 | C53 | Fe3 | -59.5(4) | |
| C1 | C2 | C11 | N1 | -92.9(7) | C51 | C52 | C53 | C54 | 0.9(6) | |
| C2 | C1 | C5 | Fe1 | 58.8(4) | C51 | C52 | C61 | N3 | -108.5(6) | |
| C2 | C1 | C5 | C4 | -0.9(6) | C52 | C51 | C55 | Fe3 | 58.7(4) | |
| C2 | C3 | C4 | Fe1 | -58.1(4) | C52 | C51 | C55 | C54 | 0.4(6) | |
| C2 | C3 | C4 | C5 | 0.2(6) | C52 | C53 | C54 | Fe3 | -59.0(4) | |
| C3 | C2 | C11 | N1 | 96.4(6) | C52 | C53 | C54 | C55 | -0.6(7) | |
| C3 | C4 | C5 | Fe1 | -59.1(4) | C53 | C52 | C61 | N3 | 75.7(7) | |
| C3 | C4 | C5 | C1 | 0.4(7) | C53 | C54 | C55 | Fe3 | -57.8(4) | |
| C5 | C1 | C2 | Fe1 | -58.7(4) | C53 | C54 | C55 | C51 | 0.1(7) | |
| C5 | C1 | C2 | C3 | 1.0(6) | C55 | C51 | C52 | Fe3 | -60.0(4) | |
| C5 | C1 | C2 | C11 | -170.7(5) | C55 | C51 | C52 | C53 | -0.8(6) | |
| C6 | C7 | C8 | Fe1 | 60.0(4) | C55 | C51 | C52 | C61 | -177.2(5) | |
| C6 | C7 | C8 | C9 | -0.1(7) | C56 | C57 | C58 | Fe3 | 60.2(4) | |
| C7 | C6 | C10 | Fe1 | -59.3(4) | C56 | C57 | C58 | C59 | 1.3(7) | |
| C7 | C6 | C10 | C9 | 1.0(7) | C57 | C56 | C60 | Fe3 | -59.6(4) | |
| C7 | C8 | C9 | Fe1 | 59.9(4) | C57 | C56 | C60 | C59 | 0.0(7) | |
| C7 | C8 | C9 | C10 | 0.7(7) | C57 | C58 | C59 | Fe3 | 58.4(4) | |
| C8 | C9 | C10 | Fe1 | 59.4(4) | C57 | C58 | C59 | C60 | -1.3(7) | |
| C8 | C9 | C10 | C6 | -1.1(7) | C58 | C59 | C60 | Fe3 | 60.2(4) | |
| C10 | C6 | C7 | Fe1 | 58.7(4) | C58 | C59 | C60 | C56 | 0.8(7) | |
| C10 | C6 | C7 | C8 | -0.5(7) | C60 | C56 | C57 | Fe3 | 59.5(4) | |
| C11 | C2 | C3 | Fe1 | 112.6(5) | C60 | C56 | C57 | C58 | -0.8(7) | |
| C11 | C2 | C3 | C4 | 171.5(5) | C61 | C52 | C53 | Fe3 | 116.9(6) | |
| C12 | N1 | C11 | C2 | 74.6(6) | C61 | C52 | C53 | C54 | 177.3(5) | |
| C13 | N1 | C11 | C2 | -53.8(7) | C62 | N3 | C61 | C52 | -71.0(6) | |
| C14 | Si1 | C1 | Fe1 | -171.2(3) | C63 | N3 | C61 | C52 | 55.5(6) | |
| C14 | Si1 | C1 | C2 | 91.9(6) | C64 | Si3 | C51 | Fe3 | -175.2(3) | |
| C14 | Si1 | C1 | C5 | -86.3(5) | C64 | Si3 | C51 | C52 | 96.3(6) | |
| C14 | Si1 | C20 | C21 | 28.8(6) | C64 | Si3 | C51 | C55 | -90.3(5) | |
| C14 | Si1 | C20 | C25 | -156.3(5) | C64 | Si3 | C70 | C71 | 40.3(5) | |
| C14 | C15 | C16 | C17 | -0.8(9) | C64 | Si3 | C70 | C75 | -142.2(5) | |
| C15 | C14 | C19 | C18 | -1.9(9) | C64 | C65 | C66 | C67 | 1.6(10) | |
| C15 | C16 | C17 | C18 | -0.6(10) | C65 | C64 | C69 | C68 | 2.3(9) | |
| C16 | C17 | C18 | C19 | 0.7(10) | C65 | C66 | C67 | C68 | -1.8(10) | |
| C17 | C18 | C19 | C14 | 0.5(10) | C66 | C67 | C68 | C69 | 2.3(10) | |
| C19 | C14 | C15 | C16 | 2.0(9) | C67 | C68 | C69 | C64 | -2.6(10) | |
| C20 | Si1 | C1 | Fe1 | -54.9(5) | C69 | C64 | C65 | C66 | -1.8(9) | |
| C20 | Si1 | C1 | C2 | -151.9(6) | C70 | Si3 | C51 | Fe3 | -60.9(4) | |
| C20 | Si1 | C1 | C5 | 29.9(5) | C70 | Si3 | C51 | C52 | -149.5(5) | |
| C20 | Si1 | C14 | C15 | 82.9(5) | C70 | Si3 | C51 | C55 | 24.0(5) | |
| C20 | Si1 | C14 | C19 | -90.8(5) | C70 | Si3 | C64 | C65 | -106.3(5) | |
| C20 | C21 | C22 | C23 | -0.9(14) | C70 | Si3 | C64 | C69 | 69.2(5) | |
| C21 | C20 | C25 | C24 | 0.0(10) | C70 | C71 | C72 | C73 | 0.3(10) | |
| C21 | C22 | C23 | C24 | 0.5(15) | C71 | C70 | C75 | C74 | 1.0(9) | |
| C22 | C23 | C24 | C25 | 0.2(14) | C71 | C72 | C73 | C74 | 1.4(11) | |
| C23 | C24 | C25 | C20 | -0.4(12) | C72 | C73 | C74 | C75 | -1.8(11) | |
| C25 | C20 | C21 | C22 | 0.6(11) | C73 | C74 | C75 | C70 | 0.6(10) | |
| Fe2 | C26 | C27 | C28 | -59.7(4) | C75 | C70 | C71 | C72 | -1.5(9) | |
| Fe2 | C26 | C27 | C36 | 111.0(6) | Fe4 | C76 | C77 | C78 | -59.5(4) | |
| Fe2 | C26 | C30 | C29 | 58.9(4) | Fe4 | C76 | C77 | C86 | 119.6(6) | |
| Fe2 | C27 | C28 | C29 | -59.7(4) | Fe4 | C76 | C80 | C79 | 58.7(4) | |
| Fe2 | C27 | C36 | N2 | -178.3(3) | Fe4 | C77 | C78 | C79 | -59.2(4) | |
| Fe2 | C28 | C29 | C30 | -58.6(4) | Fe4 | C77 | C86 | N4 | -163.6(4) | |
| Fe2 | C29 | C30 | C26 | -58.6(4) | Fe4 | C78 | C79 | C80 | -58.8(4) | |
| Fe2 | C31 | C32 | C33 | 59.9(4) | Fe4 | C79 | C80 | C76 | -58.7(4) | |
| Fe2 | C31 | C35 | C34 | -60.2(4) | Fe4 | C81 | C82 | C83 | 59.3(4) | |
| Fe2 | C32 | C33 | C34 | 59.8(4) | Fe4 | C81 | C85 | C84 | -60.0(4) | |
| Fe2 | C33 | C34 | C35 | 59.0(4) | Fe4 | C82 | C83 | C84 | 59.6(4) | |
| Fe2 | C34 | C35 | C31 | 60.0(4) | Fe4 | C83 | C84 | C85 | 58.8(4) | |
| Si2 | C26 | C27 | Fe2 | -118.3(5) | Fe4 | C84 | C85 | C81 | 59.8(4) | |
| Si2 | C26 | C27 | C28 | -178.0(4) | Si4 | C76 | C77 | Fe4 | -116.0(5) | |
| Si2 | C26 | C27 | C36 | -7.3(9) | Si4 | C76 | C77 | C78 | -175.5(4) | |
| Si2 | C26 | C30 | Fe2 | 119.5(4) | Si4 | C76 | C77 | C86 | 3.7(9) | |
| Si2 | C26 | C30 | C29 | 178.5(4) | Si4 | C76 | C80 | Fe4 | 117.4(4) | |
| Si2 | C39 | C40 | C41 | -175.8(5) | Si4 | C76 | C80 | C79 | 176.1(4) | |
| Si2 | C39 | C44 | C43 | 175.9(5) | Si4 | C89 | C90 | C91 | -169.6(6) | |
| Si2 | C45 | C46 | C47 | -176.8(5) | Si4 | C89 | C94 | C93 | 171.1(5) | |
| Si2 | C45 | C50 | C49 | 177.2(5) | Si4 | C95 | C96 | C97 | 176.8(5) | |
| O2 | Si2 | C26 | Fe2 | -65.9(4) | Si4 | C95 | C100 | C99 | -175.7(6) | |
| O2 | Si2 | C26 | C27 | 26.1(6) | O4 | Si4 | C76 | Fe4 | -64.1(4) | |
| O2 | Si2 | C26 | C30 | -151.3(4) | O4 | Si4 | C76 | C77 | 25.9(6) | |
| O2 | Si2 | C39 | C40 | -137.1(5) | O4 | Si4 | C76 | C80 | -148.6(4) | |
| O2 | Si2 | C39 | C44 | 47.7(6) | O4 | Si4 | C89 | C90 | -144.2(5) | |
| O2 | Si2 | C45 | C46 | -155.6(5) | O4 | Si4 | C89 | C94 | 45.9(6) | |
| O2 | Si2 | C45 | C50 | 26.3(6) | O4 | Si4 | C95 | C96 | 20.6(6) | |
| C26 | Si2 | C39 | C40 | -12.8(6) | O4 | Si4 | C95 | C100 | -161.1(5) | |
| C26 | Si2 | C39 | C44 | 172.0(5) | C76 | Si4 | C89 | C90 | -20.2(6) | |
| C26 | Si2 | C45 | C46 | 78.6(5) | C76 | Si4 | C89 | C94 | 169.8(5) | |
| C26 | Si2 | C45 | C50 | -99.5(5) | C76 | Si4 | C95 | C96 | -100.1(5) | |
| C26 | C27 | C28 | Fe2 | 59.8(4) | C76 | Si4 | C95 | C100 | 78.1(6) | |
| C26 | C27 | C28 | C29 | 0.1(6) | C76 | C77 | C78 | Fe4 | 59.6(4) | |
| C26 | C27 | C36 | N2 | 95.7(7) | C76 | C77 | C78 | C79 | 0.3(6) | |
| C27 | C26 | C30 | Fe2 | -58.5(4) | C76 | C77 | C86 | N4 | 106.9(6) | |
| C27 | C26 | C30 | C29 | 0.4(6) | C77 | C76 | C80 | Fe4 | -58.5(4) | |
| C27 | C28 | C29 | Fe2 | 58.8(4) | C77 | C76 | C80 | C79 | 0.3(6) | |
| C27 | C28 | C29 | C30 | 0.2(7) | C77 | C78 | C79 | Fe4 | 58.6(4) | |
| C28 | C27 | C36 | N2 | -94.9(6) | C77 | C78 | C79 | C80 | -0.1(7) | |
| C28 | C29 | C30 | Fe2 | 58.2(4) | C78 | C77 | C86 | N4 | -74.1(7) | |
| C28 | C29 | C30 | C26 | -0.4(7) | C78 | C79 | C80 | Fe4 | 58.6(4) | |
| C30 | C26 | C27 | Fe2 | 59.4(4) | C78 | C79 | C80 | C76 | -0.1(7) | |
| C30 | C26 | C27 | C28 | -0.3(6) | C80 | C76 | C77 | Fe4 | 59.2(4) | |
| C30 | C26 | C27 | C36 | 170.4(5) | C80 | C76 | C77 | C78 | -0.3(6) | |
| C31 | C32 | C33 | Fe2 | -60.0(4) | C80 | C76 | C77 | C86 | 178.8(5) | |
| C31 | C32 | C33 | C34 | -0.2(7) | C81 | C82 | C83 | Fe4 | -58.8(4) | |
| C32 | C31 | C35 | Fe2 | 59.2(4) | C81 | C82 | C83 | C84 | 0.8(7) | |
| C32 | C31 | C35 | C34 | -1.0(7) | C82 | C81 | C85 | Fe4 | 59.5(4) | |
| C32 | C33 | C34 | Fe2 | -59.4(4) | C82 | C81 | C85 | C84 | -0.5(7) | |
| C32 | C33 | C34 | C35 | -0.4(7) | C82 | C83 | C84 | Fe4 | -59.9(4) | |
| C33 | C34 | C35 | Fe2 | -59.1(4) | C82 | C83 | C84 | C85 | -1.1(7) | |
| C33 | C34 | C35 | C31 | 0.8(7) | C83 | C84 | C85 | Fe4 | -58.8(4) | |
| C35 | C31 | C32 | Fe2 | -59.2(4) | C83 | C84 | C85 | C81 | 1.0(7) | |
| C35 | C31 | C32 | C33 | 0.8(7) | C85 | C81 | C82 | Fe4 | -59.5(4) | |
| C36 | C27 | C28 | Fe2 | -111.5(5) | C85 | C81 | C82 | C83 | -0.2(7) | |
| C36 | C27 | C28 | C29 | -171.2(5) | C86 | C77 | C78 | Fe4 | -119.6(6) | |
| C37A | N2 | C36 | C27 | 78.4(15) | C86 | C77 | C78 | C79 | -178.9(5) | |
| C37B | N2 | C36 | C27 | 43.5(10) | C87 | N4 | C86 | C77 | -54.7(6) | |
| C38A | N2 | C36 | C27 | -38.1(19) | C88 | N4 | C86 | C77 | 71.9(6) | |
| C38B | N2 | C36 | C27 | -84.1(8) | C89 | Si4 | C76 | Fe4 | 170.7(3) | |
| C39 | Si2 | C26 | Fe2 | 173.9(3) | C89 | Si4 | C76 | C77 | -99.3(6) | |
| C39 | Si2 | C26 | C27 | -94.1(6) | C89 | Si4 | C76 | C80 | 86.2(5) | |
| C39 | Si2 | C26 | C30 | 88.5(5) | C89 | Si4 | C95 | C96 | 142.3(5) | |
| C39 | Si2 | C45 | C46 | -38.8(6) | C89 | Si4 | C95 | C100 | -39.4(6) | |
| C39 | Si2 | C45 | C50 | 143.1(5) | C89 | C90 | C91 | C92 | -1.3(12) | |
| C39 | C40 | C41 | C42 | -0.2(10) | C90 | C89 | C94 | C93 | 0.6(9) | |
| C40 | C39 | C44 | C43 | 0.5(10) | C90 | C91 | C92 | C93 | 0.0(11) | |
| C40 | C41 | C42 | C43 | 0.6(11) | C91 | C92 | C93 | C94 | 1.6(10) | |
| C41 | C42 | C43 | C44 | -0.5(11) | C92 | C93 | C94 | C89 | -1.9(10) | |
| C42 | C43 | C44 | C39 | -0.1(11) | C94 | C89 | C90 | C91 | 1.0(10) | |
| C44 | C39 | C40 | C41 | -0.4(9) | C95 | Si4 | C76 | Fe4 | 55.9(4) | |
| C45 | Si2 | C26 | Fe2 | 58.2(4) | C95 | Si4 | C76 | C77 | 145.9(5) | |
| C45 | Si2 | C26 | C27 | 150.2(6) | C95 | Si4 | C76 | C80 | -28.6(5) | |
| C45 | Si2 | C26 | C30 | -27.2(5) | C95 | Si4 | C89 | C90 | 96.2(6) | |
| C45 | Si2 | C39 | C40 | 103.5(5) | C95 | Si4 | C89 | C94 | -73.8(5) | |
| C45 | Si2 | C39 | C44 | -71.7(6) | C95 | C96 | C97 | C98 | -0.4(11) | |
| C45 | C46 | C47 | C48 | -1.2(11) | C96 | C95 | C100 | C99 | 2.7(10) | |
| C46 | C45 | C50 | C49 | -0.9(9) | C96 | C97 | C98 | C99 | 1.3(12) | |
| C46 | C47 | C48 | C49 | 0.7(12) | C97 | C98 | C99 | C100 | -0.2(12) | |
| C47 | C48 | C49 | C50 | -0.3(12) | C98 | C99 | C100 | C95 | -1.9(12) | |
| C48 | C49 | C50 | C45 | 0.4(11) | C100 | C95 | C96 | C97 | -1.6(9) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H1 | -3470 | 6057 | 2637 | 34 |
| H1A | -5153 | 5760 | 4297 | 23 |
| H3 | -5845 | 8235 | 3687 | 19 |
| H4 | -5871 | 9245 | 2625 | 21 |
| H5 | -4904 | 8676 | 1787 | 20 |
| H6 | -2334 | 8147 | 2723 | 39 |
| H7 | -3072 | 8050 | 3849 | 42 |
| H8 | -4049 | 9305 | 3860 | 38 |
| H9 | -3919 | 10181 | 2752 | 31 |
| H10 | -2874 | 9442 | 2037 | 39 |
| H11A | -4704 | 7085 | 4101 | 21 |
| H11B | -4044 | 6690 | 3605 | 21 |
| H12A | -4512 | 5409 | 3390 | 76 |
| H12B | -5307 | 5890 | 2994 | 76 |
| H12C | -5593 | 5094 | 3544 | 76 |
| H13A | -6578 | 6590 | 3622 | 81 |
| H13B | -6435 | 6588 | 4347 | 81 |
| H13C | -6722 | 5761 | 4158 | 81 |
| H15 | -3854 | 5541 | 1509 | 28 |
| H16 | -4843 | 4873 | 982 | 35 |
| H17 | -6362 | 5341 | 839 | 41 |
| H18 | -6901 | 6453 | 1228 | 41 |
| H19 | -5909 | 7130 | 1754 | 27 |
| H21 | -4321 | 7814 | 709 | 65 |
| H22 | -3573 | 8774 | -156 | 96 |
| H23 | -2096 | 9327 | -83 | 76 |
| H24 | -1378 | 8913 | 826 | 62 |
| H25 | -2096 | 7947 | 1680 | 44 |
| H2 | -7621 | 9875 | 2255 | 31 |
| H2A | -10251 | 9626 | 4327 | 20 |
| H2B | -10067 | 9881 | 4150 | 20 |
| H28 | -10816 | 7496 | 3733 | 21 |
| H29 | -10871 | 7072 | 2689 | 22 |
| H30 | -9956 | 8104 | 1826 | 22 |
| H31 | -7368 | 8196 | 2719 | 39 |
| H32 | -8061 | 7706 | 3858 | 35 |
| H33 | -8973 | 6390 | 3942 | 38 |
| H34 | -8849 | 6075 | 2852 | 29 |
| H35 | -7867 | 7214 | 2076 | 35 |
| H37A | -11587 | 8784 | 4072 | 79 |
| H37B | -11662 | 9461 | 4492 | 79 |
| H37C | -11014 | 8683 | 4683 | 79 |
| H37D | -11550 | 9268 | 3542 | 42 |
| H37E | -11754 | 9797 | 4072 | 42 |
| H37F | -11531 | 8847 | 4281 | 42 |
| H38A | -10346 | 10415 | 3041 | 117 |
| H38B | -11233 | 10518 | 3541 | 117 |
| H38C | -11242 | 9804 | 3159 | 117 |
| H38D | -9499 | 10543 | 3509 | 29 |
| H38E | -10597 | 10748 | 3476 | 29 |
| H38F | -10061 | 10256 | 2991 | 29 |
| H40 | -10971 | 9819 | 1932 | 32 |
| H41 | -11940 | 10836 | 1452 | 51 |
| H42 | -11286 | 12098 | 896 | 40 |
| H43 | -9663 | 12330 | 809 | 42 |
| H44 | -8689 | 11309 | 1288 | 37 |
| H46 | -9468 | 9345 | 812 | 47 |
| H47 | -8798 | 8810 | -29 | 74 |
| H48 | -7233 | 8394 | -58 | 79 |
| H49 | -6356 | 8485 | 770 | 69 |
| H50 | -7041 | 9011 | 1628 | 43 |
| H3A | -3069 | 4582 | 2310 | 37 |
| H3B | -1253 | 4551 | 4295 | 21 |
| H53 | -595 | 2320 | 3729 | 18 |
| H54 | -37 | 1956 | 2686 | 28 |
| H55 | -499 | 3087 | 1793 | 16 |
| H56 | -3465 | 3288 | 2518 | 36 |
| H57 | -3329 | 2680 | 3678 | 42 |
| H58 | -2549 | 1310 | 3761 | 38 |
| H59 | -2137 | 1094 | 2635 | 31 |
| H60 | -2730 | 2308 | 1883 | 32 |
| H61A | -1990 | 3435 | 4011 | 22 |
| H61B | -1998 | 4263 | 3478 | 22 |
| H62A | 82 | 3326 | 4208 | 38 |
| H62B | -838 | 3201 | 4724 | 38 |
| H62C | -39 | 3865 | 4736 | 38 |
| H63A | -556 | 5211 | 3300 | 39 |
| H63B | 202 | 4501 | 3310 | 39 |
| H63C | 192 | 5070 | 3815 | 39 |
| H65 | 397 | 4851 | 2055 | 26 |
| H66 | 1497 | 5891 | 1615 | 34 |
| H67 | 1031 | 7138 | 1056 | 35 |
| H68 | -543 | 7324 | 874 | 36 |
| H69 | -1659 | 6315 | 1315 | 33 |
| H71 | -538 | 4440 | 810 | 31 |
| H72 | -785 | 3992 | -103 | 48 |
| H73 | -2286 | 3552 | -226 | 47 |
| H74 | -3556 | 3606 | 534 | 50 |
| H75 | -3308 | 4038 | 1456 | 33 |
| H4A | -17438 | 11140 | 2667 | 38 |
| H4B | -16235 | 10867 | 4312 | 26 |
| H78 | -15554 | 13401 | 3736 | 18 |
| H79 | -15022 | 14324 | 2652 | 32 |
| H80 | -15521 | 13688 | 1796 | 22 |
| H81 | -18500 | 13160 | 2593 | 40 |
| H82 | -18313 | 13218 | 3733 | 39 |
| H83 | -17417 | 14510 | 3719 | 37 |
| H84 | -17080 | 15275 | 2559 | 41 |
| H85 | -17721 | 14429 | 1861 | 34 |
| H86A | -17005 | 11608 | 3520 | 24 |
| H86B | -16970 | 12142 | 4044 | 24 |
| H87A | -14795 | 10618 | 3811 | 40 |
| H87B | -14805 | 11472 | 3306 | 40 |
| H87C | -15562 | 10768 | 3309 | 40 |
| H88A | -15796 | 11942 | 4763 | 44 |
| H88B | -14919 | 12161 | 4217 | 44 |
| H88C | -14964 | 11303 | 4722 | 44 |
| H90 | -14603 | 11976 | 1920 | 44 |
| H91 | -13461 | 11292 | 1400 | 56 |
| H92 | -13913 | 10252 | 919 | 41 |
| H93 | -15518 | 9926 | 978 | 33 |
| H94 | -16649 | 10652 | 1455 | 29 |
| H96 | -18429 | 12839 | 1578 | 38 |
| H97 | -18800 | 13770 | 679 | 58 |
| H98 | -17630 | 14316 | -136 | 65 |
| H99 | -16063 | 13890 | -67 | 71 |
| H100 | -15700 | 12921 | 823 | 47 |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| H2A | 0.65(2) | H2B | 0.35(2) | C37A | 0.35(2) | ||
| H37A | 0.35(2) | H37B | 0.35(2) | H37C | 0.35(2) | ||
| C37B | 0.65(2) | H37D | 0.65(2) | H37E | 0.65(2) | ||
| H37F | 0.65(2) | C38A | 0.35(2) | H38A | 0.35(2) | ||
| H38B | 0.35(2) | H38C | 0.35(2) | C38B | 0.65(2) | ||
| H38D | 0.65(2) | H38E | 0.65(2) | H38F | 0.65(2) |
Experimental
Single crystals of C50H55Cl4Fe2N2O2Si2Zn [2870_twin1_hklf4] were []. A suitable crystal was selected and [] on a Xcalibur, Sapphire3 diffractometer. The crystal was kept at 173 K during data collection. Using Olex2 [1], the structure was solved with the XT [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [2870_twin1_hklf4]
Crystal Data for C50H55Cl4Fe2N2O2Si2Zn (M =1091.01 g/mol): triclinic, space group P-1 (no. 2), a = 14.1820(10) Å, b = 16.7847(11) Å, c = 21.5947(15) Å, α = 77.232(6)°, β = 83.623(6)°, γ = 89.793(6)°, V = 4981.1(6) Å3, Z = 4, T = 173 K, μ(MoKα) = 1.353 mm-1, Dcalc = 1.452 g/cm3, 22949 reflections measured (4.58° ≤ 2Θ ≤ 52°), 22949 unique (Rint = ?, Rsigma = 0.1270) which were used in all calculations. The final R1 was 0.0520 (I > 2σ(I)) and wR2 was 0.0945 (all data).
Refinement model description
Number of restraints - 48, number of constraints - unknown.
Details:
1. Twinned data refinement
Scales: 0.4046(5) 0.5954(5)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H) groups
3. Rigid bond restraints
C9, C6, C10, C8, C7
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C54, C52, C55, C53, C51
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C56, C59, C58, C60, C57
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C59) ≈ Ueq, Uanis(C51) ≈ Ueq, Uanis(C9) ≈ Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.0001
5. Others
Sof(H2B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38A)=Sof(H38A)=
Sof(H38B)=Sof(H38C)=1-FVAR(1)
Sof(H2A)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38B)=Sof(H38D)=
Sof(H38E)=Sof(H38F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
N1(H1A), N2(H2A), N2(H2B), N3(H3B), N4(H4B)
6.b Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C61(H61A,H61B), C86(H86A,H86B)
6.c Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15),
C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55),
C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C65(H65), C66(H66), C67(H67),
C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85),
C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96), C97(H97),
C98(H98), C99(H99), C100(H100)
6.d Tetrahedral OH refined with riding coordinates:
O1(H1), O2(H2), O3(H3A), O4(H4A)
6.e Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C37A(H37A,H37B,H37C), C37B(H37D,
H37E,H37F), C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F), C62(H62A,H62B,H62C),
C63(H63A,H63B,H63C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C)
This report has been created with Olex2, compiled on 2017.01.04 svn.r3372 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.