| Identification code | mo_B0163_0m |
| Empirical formula | C110H152Br4Fe8N4O10Si8Zn2 |
| Formula weight | 2812.25 |
| Temperature/K | 100 |
| Crystal system | triclinic |
| Space group | P-1 |
| a/Å | 13.3015(6) |
| b/Å | 18.8578(8) |
| c/Å | 26.1725(11) |
| α/° | 69.5990(10) |
| β/° | 87.4910(10) |
| γ/° | 83.102(2) |
| Volume/Å3 | 6108.7(5) |
| Z | 2 |
| ρcalcg/cm3 | 1.529 |
| μ/mm‑1 | 2.746 |
| F(000) | 2880.0 |
| Crystal size/mm3 | 0.268 × 0.244 × 0.082 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.538 to 56 |
| Index ranges | -17 ≤ h ≤ 17, -24 ≤ k ≤ 24, -34 ≤ l ≤ 34 |
| Reflections collected | 119541 |
| Independent reflections | 29463 [Rint = 0.0359, Rsigma = 0.0351] |
| Data/restraints/parameters | 29463/18/1344 |
| Goodness-of-fit on F2 | 1.022 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0473, wR2 = 0.1186 |
| Final R indexes [all data] | R1 = 0.0587, wR2 = 0.1251 |
| Largest diff. peak/hole / e Å-3 | 3.48/-2.25 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Br1 | -574.5(5) | 8833.9(3) | 6230.0(2) | 47.85(14) |
| Br2 | -746.1(3) | 9392.2(2) | 7500.5(2) | 25.21(8) |
| Zn1 | -203.7(3) | 8346.1(2) | 7186.0(2) | 20.67(9) |
| Fe1 | -1611.3(4) | 5302.5(3) | 9072.4(2) | 18.22(10) |
| Fe2 | -459.8(4) | 5982.8(3) | 6770.0(2) | 22.08(11) |
| Fe3 | 4104.0(4) | 6178.6(3) | 7542.0(2) | 19.45(11) |
| Fe4 | 1723.8(4) | 7690.9(3) | 8915.5(2) | 21.31(11) |
| Si1 | -404.7(7) | 6606.7(5) | 7919.3(4) | 16.08(18) |
| Si2 | 1673.4(7) | 7134.4(5) | 7735.1(4) | 16.33(18) |
| Si3 | -3142.0(9) | 6161.8(7) | 9850.2(5) | 27.6(2) |
| Si4 | 4785.9(8) | 6482.9(7) | 6181.9(4) | 27.1(2) |
| O1 | 825.2(18) | 6537.1(14) | 7982.1(10) | 18.4(5) |
| O2 | -895.3(18) | 7477.6(14) | 7640.3(10) | 18.8(5) |
| O3 | 1219.2(19) | 7927.8(14) | 7289.1(10) | 21.1(5) |
| N1 | -2521(2) | 7739.8(17) | 8155.7(13) | 19.8(6) |
| N2 | 2503(3) | 8329.5(18) | 6476.8(13) | 23.3(6) |
| C1 | -927(3) | 6266.8(19) | 8628.4(14) | 16.6(6) |
| C2 | -1945(3) | 6454.3(18) | 8797.9(14) | 15.8(6) |
| C3 | -2026(3) | 6151.9(19) | 9385.8(14) | 18.5(7) |
| C4 | -1042(3) | 5771(2) | 9575.5(15) | 23.4(8) |
| C5 | -383(3) | 5837(2) | 9121.1(15) | 20.9(7) |
| C6 | -2128(6) | 4789(3) | 8575(3) | 58.0(16) |
| C7 | -2775(4) | 4753(3) | 8978(4) | 62(2) |
| C8 | -2223(7) | 4344(3) | 9496(3) | 89(3) |
| C9 | -1204(4) | 4165(2) | 9297(2) | 45.5(13) |
| C10 | -1253(5) | 4453(3) | 8755(2) | 48.0(14) |
| C11 | -2755(3) | 6926.4(19) | 8403.5(15) | 18.7(7) |
| C12 | -2470(3) | 8104(2) | 8569.9(16) | 25.5(8) |
| C13 | -3252(3) | 8190(2) | 7717.2(17) | 30.0(9) |
| C14 | -725(3) | 5992(2) | 7549.2(15) | 20.7(7) |
| C15 | -1652(3) | 6067(3) | 7264.6(18) | 29.0(9) |
| C16 | -1667(3) | 5417(3) | 7102(2) | 36.7(10) |
| C17 | -746(4) | 4938(2) | 7280.8(19) | 35.3(10) |
| C18 | -168(3) | 5286(2) | 7550.7(16) | 26.9(8) |
| C19 | 384(4) | 6845(3) | 6368.6(17) | 34.6(10) |
| C20 | -554(4) | 6956(3) | 6102.5(18) | 37(1) |
| C21 | -629(4) | 6314(3) | 5945.7(18) | 38.3(10) |
| C22 | 272(4) | 5810(3) | 6115.4(18) | 36.5(10) |
| C23 | 898(3) | 6140(3) | 6375.7(18) | 35.3(10) |
| C24 | -2862(7) | 5374(3) | 10503(2) | 89(3) |
| C25 | -3333(5) | 7051(3) | 9996(2) | 53.9(16) |
| C26 | -4350(5) | 6023(7) | 9589(4) | 113(4) |
| C27 | 2617(3) | 6659(2) | 7370.3(14) | 16.8(6) |
| C28 | 3306(3) | 7003(2) | 6932.9(14) | 18.2(7) |
| C29 | 3816(3) | 6431(2) | 6732.6(14) | 19.4(7) |
| C30 | 3434(3) | 5729(2) | 7056.1(15) | 21.0(7) |
| C31 | 2718(3) | 5867(2) | 7437.7(15) | 19.6(7) |
| C32 | 4744(3) | 6593(3) | 8061.4(18) | 36.5(10) |
| C33 | 5444(3) | 6528(3) | 7648.5(18) | 35.2(10) |
| C34 | 5593(3) | 5753(3) | 7690.5(17) | 35(1) |
| C35 | 4978(3) | 5339(3) | 8128.7(18) | 38.9(11) |
| C36 | 4458(3) | 5871(3) | 8352.2(17) | 37.7(11) |
| C37 | 3451(3) | 7832(2) | 6740.0(15) | 22.7(7) |
| C38 | 2605(4) | 9148(2) | 6371.6(18) | 33.3(9) |
| C39 | 2229(3) | 8211(2) | 5969.9(16) | 29.1(8) |
| C40 | 2281(3) | 7286(2) | 8306.6(14) | 20.4(7) |
| C41 | 2517(3) | 6743(2) | 8839.7(16) | 26.4(8) |
| C42 | 3098(3) | 7078(3) | 9122.5(17) | 31.9(9) |
| C43 | 3225(3) | 7825(3) | 8775.9(17) | 29.9(9) |
| C44 | 2720(3) | 7959(2) | 8275.1(16) | 23.1(7) |
| C45 | 185(3) | 7918(2) | 8832.5(17) | 28.6(8) |
| C46 | 442(3) | 7356(2) | 9349.6(17) | 29.1(9) |
| C47 | 1037(3) | 7681(2) | 9635.3(16) | 28.5(8) |
| C48 | 1151(3) | 8438(2) | 9288.1(16) | 25.4(8) |
| C49 | 620(3) | 8588(2) | 8794.2(16) | 26.0(8) |
| C50 | 5925(4) | 6932(3) | 6247(2) | 44.2(12) |
| C51 | 4205(4) | 7049(4) | 5512.1(19) | 58.2(17) |
| C52 | 5219(4) | 5492(3) | 6209(2) | 43.6(12) |
| Br3 | 4262.3(3) | -590.7(2) | 7483.3(2) | 21.92(8) |
| Br4 | 4125.5(4) | 850.8(2) | 6044.5(2) | 35.28(10) |
| Zn2 | 4443.9(3) | 721.1(2) | 6973.1(2) | 16.90(8) |
| Fe5 | 2252.0(4) | 2721.2(3) | 8384.9(2) | 15.16(10) |
| Fe6 | 3460.4(4) | 3536.5(3) | 6067.5(2) | 16.67(10) |
| Fe7 | 8187.2(4) | 2643.5(3) | 6922.8(2) | 23.70(12) |
| Fe8 | 6266.7(4) | 298.4(3) | 8709.9(2) | 15.47(10) |
| Si5 | 1194.8(7) | 1268.5(6) | 9418.6(4) | 19.56(19) |
| Si6 | 3746.5(6) | 2104.9(5) | 7401.0(4) | 11.99(16) |
| Si7 | 5982.1(6) | 1631.7(5) | 7340.6(4) | 12.53(17) |
| Si8 | 8581.3(9) | 3262.1(8) | 5471.8(5) | 34.2(3) |
| O1L | -4745(4) | 3323(5) | 8933(3) | 113(2) |
| O1W | 197(5) | 10560(4) | 6230(5) | 153(4) |
| O2LA | 2801(9) | 9884(7) | 4961(5) | 105(4) |
| C5LA | 2534(10) | 10539(6) | 4910(5) | 110(6) |
| C6LA | 3140(20) | 11174(9) | 4583(14) | 330(20) |
| C4LA | 1566(15) | 10776(12) | 5156(11) | 202(13) |
| O2LB | 5155(11) | 11176(9) | 4430(6) | 133(7) |
| C5LB | 4466(9) | 10926(6) | 4289(4) | 111(8) |
| C4LB | 4268(14) | 11063(11) | 3698(5) | 100(7) |
| C6LB | 3767(13) | 10440(10) | 4692(6) | 92(6) |
| O2W | 1478(5) | 11622(4) | 6182(2) | 97.9(19) |
| O4 | 4961.2(17) | 2138.7(13) | 7454.4(9) | 14.5(4) |
| O5 | 3510.8(17) | 1365.5(13) | 7271.7(10) | 15.3(5) |
| O6 | 5747.7(18) | 1066.3(14) | 7031.5(10) | 17.6(5) |
| N3 | 2064(2) | 727.4(16) | 7893.7(12) | 16.8(6) |
| N4 | 6989(3) | 1130(2) | 6218.4(13) | 28.2(7) |
| C1L | -3079(8) | 2825(4) | 9113(4) | 106(4) |
| C2L | -3923(8) | 3259(5) | 8768(4) | 87(2) |
| C3L | -3637(9) | 3531(5) | 8166(4) | 109(3) |
| C53 | 3204(2) | 1993.6(18) | 8095.2(13) | 13.7(6) |
| C54 | 2285(2) | 1672.9(18) | 8325.3(13) | 13.5(6) |
| C55 | 2195(3) | 1613.6(19) | 8893.6(14) | 16.8(6) |
| C56 | 3074(3) | 1914(2) | 9001.2(14) | 17.5(7) |
| C57 | 3676(2) | 2143.1(19) | 8521.9(14) | 15.5(6) |
| C58 | 1541(3) | 3598(2) | 7754.2(16) | 26.4(8) |
| C59 | 860(3) | 3342(2) | 8197.6(17) | 27.1(8) |
| C60 | 1273(3) | 3437(2) | 8658.5(17) | 30.6(9) |
| C61 | 2206(4) | 3742(2) | 8501.4(19) | 33.9(10) |
| C62 | 2371(3) | 3842(2) | 7944.5(18) | 30.7(9) |
| C63 | 1576(2) | 1417.4(19) | 8011.5(14) | 16.6(6) |
| C64 | 2301(3) | 65(2) | 8398.1(15) | 22.2(7) |
| C65 | 1438(3) | 517(2) | 7521.4(17) | 26.5(8) |
| C66 | 3188(2) | 3005.0(19) | 6886.3(13) | 14.6(6) |
| C67 | 2295(3) | 3103(2) | 6567.7(14) | 18.6(7) |
| C68 | 2043(3) | 3896(2) | 6273.8(15) | 21.6(7) |
| C69 | 2775(3) | 4299(2) | 6402.6(15) | 20.8(7) |
| C70 | 3480(3) | 3756.4(19) | 6775.4(14) | 17.5(7) |
| C71 | 4586(4) | 2876(3) | 5835.7(17) | 39.7(12) |
| C72 | 3689(4) | 2956(3) | 5535.0(17) | 36.6(10) |
| C73 | 3428(3) | 3737(3) | 5248.7(15) | 29.7(9) |
| C74 | 4155(3) | 4150(2) | 5367.0(15) | 28.6(8) |
| C75 | 4880(3) | 3607(3) | 5733.6(17) | 35(1) |
| C76 | -125(3) | 1632(3) | 9164.2(16) | 30.1(9) |
| C77 | 1412(3) | 1565(3) | 10008.3(17) | 33.3(9) |
| C78 | 1332(4) | 206(3) | 9681(2) | 41.1(11) |
| C79 | 6767(3) | 2338(2) | 6862.8(14) | 18.5(7) |
| C80 | 7467(3) | 2227(2) | 6444.3(14) | 22.3(7) |
| C81 | 7803(3) | 2941(2) | 6112.9(16) | 26.9(8) |
| C82 | 7332(3) | 3485(2) | 6342.6(17) | 30.2(9) |
| C83 | 6704(3) | 3124(2) | 6794.0(17) | 24.7(8) |
| C84 | 8675(3) | 2171(3) | 7717.0(17) | 36.1(11) |
| C85 | 9183(3) | 1773(3) | 7400(2) | 37.2(10) |
| C86 | 9706(3) | 2290(3) | 6986(2) | 33.2(9) |
| C87 | 9516(3) | 3025(2) | 7039.1(17) | 28.2(8) |
| C88 | 8861(3) | 2956(3) | 7491.1(18) | 35.3(10) |
| C89 | 7815(3) | 1462(2) | 6405.4(15) | 27.1(8) |
| C90 | 6649(3) | 1583(3) | 5656.3(16) | 36.9(11) |
| C91 | 7293(4) | 320(3) | 6275.5(19) | 38.7(11) |
| C92 | 6648(2) | 1130.4(19) | 8000.3(13) | 15.5(6) |
| C93 | 7366(3) | 466(2) | 8119.4(15) | 20.7(7) |
| C94 | 7806(3) | 306(2) | 8640.4(16) | 28.8(9) |
| C95 | 7358(3) | 869(2) | 8853.5(16) | 29.5(9) |
| C96 | 6654(3) | 1370(2) | 8465.1(14) | 22.5(7) |
| C97 | 4804(3) | 133(2) | 8628.5(17) | 27.8(8) |
| C98 | 5453(3) | -545(2) | 8687.1(16) | 23.6(7) |
| C99 | 5967(3) | -767(2) | 9194.1(15) | 23.0(7) |
| C100 | 5636(3) | -234(2) | 9452.1(15) | 26.9(8) |
| C101 | 4910(3) | 328(2) | 9101.2(17) | 30.3(9) |
| C102 | 7733(4) | 3995(4) | 4976(2) | 57.5(16) |
| C103 | 9711(5) | 3669(5) | 5578(2) | 69(2) |
| C104 | 9017(6) | 2489(4) | 5191(3) | 69(2) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Br1 | 73.0(4) | 37.7(2) | 22.5(2) | -6.38(18) | -4.6(2) | 23.1(2) |
| Br2 | 23.45(18) | 19.18(17) | 34.7(2) | -12.99(15) | -2.12(15) | 3.10(14) |
| Zn1 | 22.7(2) | 15.82(19) | 20.7(2) | -4.42(16) | 2.94(16) | 1.86(16) |
| Fe1 | 16.7(2) | 12.5(2) | 23.6(3) | -4.07(19) | -2.50(19) | -0.42(18) |
| Fe2 | 19.0(3) | 27.4(3) | 23.7(3) | -14.8(2) | 2.4(2) | 0.1(2) |
| Fe3 | 12.1(2) | 29.8(3) | 15.9(2) | -7.4(2) | 0.82(18) | -2.1(2) |
| Fe4 | 26.8(3) | 21.6(3) | 18.2(2) | -9.4(2) | 2.5(2) | -6.4(2) |
| Si1 | 14.1(4) | 15.2(4) | 19.8(4) | -7.8(4) | 1.4(3) | -0.2(3) |
| Si2 | 15.5(4) | 17.1(4) | 17.1(4) | -6.9(4) | 2.3(3) | -2.5(3) |
| Si3 | 34.2(6) | 29.1(6) | 22.6(5) | -11.7(4) | 10.0(4) | -10.3(5) |
| Si4 | 18.6(5) | 42.6(6) | 18.4(5) | -9.9(5) | 3.9(4) | -0.1(4) |
| O1 | 13.8(11) | 17.3(12) | 23.7(13) | -7.4(10) | 2.5(9) | -0.8(9) |
| O2 | 17.5(12) | 17.0(12) | 20.7(12) | -5.9(10) | 2.2(9) | 0.3(9) |
| O3 | 20.5(13) | 18.9(12) | 21.6(13) | -5.3(10) | 3.5(10) | -0.1(10) |
| N1 | 17.4(14) | 16.5(14) | 22.6(15) | -4.4(12) | -0.2(12) | 2.3(11) |
| N2 | 27.4(17) | 21.3(15) | 20.3(15) | -5.2(12) | 1.0(13) | -6.4(13) |
| C1 | 14.6(15) | 13.6(15) | 21.5(17) | -5.7(13) | -2.7(13) | -0.8(12) |
| C2 | 15.0(15) | 12.8(15) | 20.1(16) | -6.1(13) | 0.6(12) | -2.4(12) |
| C3 | 24.5(18) | 15.0(15) | 17.9(16) | -7.2(13) | 0.0(13) | -4.5(13) |
| C4 | 28.1(19) | 19.7(17) | 19.6(17) | -1.0(14) | -6.7(14) | -7.1(15) |
| C5 | 17.5(17) | 16.7(16) | 26.0(18) | -3.6(14) | -5.1(14) | -1.9(13) |
| C6 | 82(5) | 30(3) | 64(4) | -13(3) | -25(3) | -16(3) |
| C7 | 26(2) | 25(2) | 146(7) | -41(3) | -18(3) | -1.2(19) |
| C8 | 191(9) | 48(3) | 58(4) | -41(3) | 83(5) | -91(5) |
| C9 | 50(3) | 18(2) | 67(4) | -13(2) | -28(3) | 7.2(19) |
| C10 | 72(4) | 27(2) | 54(3) | -23(2) | 22(3) | -22(2) |
| C11 | 15.4(16) | 16.4(16) | 22.4(17) | -4.5(13) | -1.7(13) | -0.5(12) |
| C12 | 30(2) | 18.2(17) | 30(2) | -12.1(15) | 5.5(16) | 0.5(15) |
| C13 | 26(2) | 23.3(19) | 31(2) | 0.3(16) | -7.3(16) | 6.7(15) |
| C14 | 19.7(17) | 22.2(17) | 22.5(17) | -10.9(14) | 5.6(14) | -3.5(14) |
| C15 | 19.1(18) | 43(2) | 37(2) | -28.2(19) | 5.3(16) | -4.6(16) |
| C16 | 31(2) | 52(3) | 44(3) | -33(2) | 11.5(19) | -22(2) |
| C17 | 51(3) | 26(2) | 37(2) | -19.3(18) | 11(2) | -11.5(19) |
| C18 | 34(2) | 21.1(18) | 26.2(19) | -10.3(15) | 3.9(16) | 0.3(16) |
| C19 | 40(2) | 43(2) | 25(2) | -15.0(19) | 8.3(18) | -12(2) |
| C20 | 41(3) | 39(2) | 27(2) | -9.3(19) | -0.9(18) | 4(2) |
| C21 | 38(2) | 55(3) | 24(2) | -17(2) | -3.3(18) | -4(2) |
| C22 | 39(2) | 47(3) | 30(2) | -23(2) | 8.9(18) | -2(2) |
| C23 | 23(2) | 55(3) | 28(2) | -15(2) | 6.4(16) | -2.6(19) |
| C24 | 181(9) | 27(3) | 40(3) | 0(2) | 52(4) | 13(4) |
| C25 | 79(4) | 27(2) | 53(3) | -15(2) | 38(3) | -8(2) |
| C26 | 39(3) | 259(13) | 106(6) | -134(8) | 44(4) | -67(5) |
| C27 | 14.9(15) | 19.2(16) | 16.8(16) | -7.1(13) | -0.3(12) | -1.5(13) |
| C28 | 15.4(16) | 23.1(17) | 16.8(16) | -7.2(14) | -0.7(12) | -3.4(13) |
| C29 | 15.0(16) | 29.4(19) | 16.5(16) | -11.1(14) | 0.4(13) | -2.7(14) |
| C30 | 16.6(16) | 23.3(17) | 27.1(18) | -14.2(15) | 1.2(14) | -0.8(13) |
| C31 | 13.5(16) | 21.7(17) | 24.9(18) | -9.4(14) | 2.5(13) | -3.4(13) |
| C32 | 21(2) | 65(3) | 32(2) | -27(2) | -5.1(16) | -3(2) |
| C33 | 18.9(19) | 62(3) | 29(2) | -20(2) | -2.4(16) | -11.5(19) |
| C34 | 16.1(18) | 63(3) | 25(2) | -17(2) | -4.7(15) | 6.4(19) |
| C35 | 29(2) | 51(3) | 25(2) | -2.3(19) | -5.6(17) | 7(2) |
| C36 | 22(2) | 68(3) | 19.0(19) | -12(2) | -2.5(15) | 2(2) |
| C37 | 21.2(18) | 25.8(18) | 21.5(17) | -6.9(15) | 3.2(14) | -9.0(14) |
| C38 | 48(3) | 20.8(19) | 29(2) | -5.1(16) | 2.6(19) | -7.2(18) |
| C39 | 35(2) | 29(2) | 22.3(19) | -7.1(16) | -3.0(16) | -5.1(17) |
| C40 | 22.0(17) | 22.8(17) | 18.0(16) | -9.4(14) | 2.4(13) | -2.7(14) |
| C41 | 34(2) | 25.0(19) | 21.1(18) | -9.6(15) | 1.5(15) | -1.1(16) |
| C42 | 34(2) | 40(2) | 23.1(19) | -14.8(18) | -6.6(16) | 4.6(18) |
| C43 | 25(2) | 39(2) | 33(2) | -20.8(19) | -0.7(16) | -6.8(17) |
| C44 | 23.6(18) | 25.1(18) | 24.2(18) | -12.0(15) | 4.1(14) | -7.2(15) |
| C45 | 25(2) | 37(2) | 31(2) | -18.6(18) | 5.6(16) | -8.6(17) |
| C46 | 35(2) | 28(2) | 28(2) | -13.7(17) | 13.7(17) | -13.8(17) |
| C47 | 41(2) | 27(2) | 20.4(18) | -11.1(16) | 5.7(16) | -6.2(17) |
| C48 | 34(2) | 22.3(18) | 25.1(19) | -13.9(15) | 5.1(16) | -6.6(15) |
| C49 | 29(2) | 25.2(19) | 25.9(19) | -11.3(16) | 2.7(15) | -3.5(15) |
| C50 | 27(2) | 56(3) | 45(3) | -11(2) | 14(2) | -14(2) |
| C51 | 40(3) | 101(5) | 20(2) | -15(3) | 1.0(19) | 23(3) |
| C52 | 35(2) | 56(3) | 45(3) | -27(2) | 18(2) | -3(2) |
| Br3 | 22.64(17) | 18.85(16) | 24.18(18) | -7.29(14) | -2.91(14) | -1.38(13) |
| Br4 | 59.9(3) | 30.7(2) | 18.87(18) | -11.67(16) | -7.90(18) | -6.53(19) |
| Zn2 | 18.06(19) | 18.62(19) | 15.98(18) | -9.20(15) | -0.67(15) | 0.45(15) |
| Fe5 | 13.5(2) | 15.3(2) | 16.0(2) | -6.15(18) | 2.62(17) | 1.99(17) |
| Fe6 | 15.1(2) | 18.5(2) | 13.2(2) | -2.60(18) | 0.31(17) | 2.05(18) |
| Fe7 | 13.3(2) | 27.1(3) | 24.3(3) | 0.0(2) | -1.2(2) | -4.8(2) |
| Fe8 | 16.1(2) | 16.3(2) | 11.8(2) | -3.13(18) | -0.42(17) | 1.52(18) |
| Si5 | 15.6(4) | 23.7(5) | 15.7(4) | -3.4(4) | 4.3(3) | 0.0(4) |
| Si6 | 9.8(4) | 13.3(4) | 12.2(4) | -4.1(3) | 0.7(3) | 0.5(3) |
| Si7 | 9.2(4) | 15.9(4) | 11.2(4) | -3.9(3) | 0.5(3) | 1.1(3) |
| Si8 | 26.8(6) | 41.4(7) | 23.9(6) | 1.2(5) | 5.0(4) | -3.4(5) |
| O1L | 54(3) | 198(8) | 115(5) | -83(5) | 32(3) | -37(4) |
| O1W | 73(4) | 79(4) | 288(12) | -41(6) | -11(6) | 3(3) |
| O2W | 129(6) | 83(4) | 78(4) | -27(3) | 24(4) | -10(4) |
| O4 | 10(1) | 16.3(11) | 17.5(11) | -6.9(9) | 2.2(9) | -0.4(9) |
| O5 | 13.2(11) | 16.5(11) | 17.6(11) | -8.4(9) | 0.4(9) | 0.2(9) |
| O6 | 15.3(11) | 23.8(12) | 14.9(11) | -9.5(10) | 0.4(9) | 1.0(9) |
| N3 | 12.5(13) | 17.2(14) | 21.0(14) | -7.0(12) | -0.8(11) | -1.3(11) |
| N4 | 25.7(17) | 42(2) | 15.6(15) | -12.7(14) | -0.9(12) | 9.1(15) |
| C1L | 144(8) | 40(3) | 146(8) | -48(5) | -83(7) | 17(4) |
| C2L | 110(7) | 73(5) | 91(6) | -39(5) | -10(5) | -26(5) |
| C3L | 144(9) | 88(6) | 111(8) | -55(6) | 40(7) | -23(6) |
| C53 | 10.3(14) | 15.2(15) | 15.6(15) | -6.3(12) | -0.2(11) | 1.9(11) |
| C54 | 9.6(14) | 15.6(15) | 14.2(15) | -5.2(12) | -0.3(11) | 2.4(11) |
| C55 | 14.4(15) | 17.1(16) | 16.4(16) | -4.4(13) | 2.1(12) | 2.3(12) |
| C56 | 15.8(16) | 20.6(16) | 15.0(15) | -6.4(13) | -0.8(12) | 2.4(13) |
| C57 | 11.0(14) | 18.2(16) | 18.2(16) | -8.3(13) | 0.9(12) | 0.6(12) |
| C58 | 33(2) | 19.6(17) | 20.5(18) | -4.5(14) | 0.6(15) | 12.7(15) |
| C59 | 19.1(18) | 24.0(19) | 33(2) | -7.2(16) | 1.4(15) | 9.8(15) |
| C60 | 38(2) | 25.1(19) | 24.2(19) | -8.7(16) | 9.9(17) | 11.5(17) |
| C61 | 44(3) | 21.0(19) | 40(2) | -16.8(18) | -2.5(19) | 3.5(17) |
| C62 | 35(2) | 14.7(17) | 37(2) | -5.2(16) | 12.3(18) | -1.2(15) |
| C63 | 11.1(15) | 17.4(16) | 19.6(16) | -5.2(13) | -0.3(12) | 1.0(12) |
| C64 | 21.2(18) | 17.1(16) | 23.0(18) | -0.4(14) | 1.2(14) | -2.8(13) |
| C65 | 21.2(18) | 29(2) | 34(2) | -15.3(17) | -6.8(15) | -3.3(15) |
| C66 | 12.2(15) | 15.8(15) | 14.0(15) | -4.4(12) | 2.9(12) | 1.6(12) |
| C67 | 12.7(15) | 21.2(17) | 19.9(16) | -5.1(14) | -0.6(13) | -0.1(13) |
| C68 | 15.8(16) | 23.4(18) | 19.7(17) | -1.9(14) | -1.6(13) | 4.1(13) |
| C69 | 22.6(18) | 15.5(16) | 22.1(17) | -5.8(14) | 1.6(14) | 2.9(13) |
| C70 | 18.2(16) | 17.6(16) | 16.0(16) | -5.1(13) | -0.3(13) | -1.3(13) |
| C71 | 44(3) | 38(2) | 23(2) | -2.1(18) | 13.3(18) | 19(2) |
| C72 | 59(3) | 32(2) | 19.7(19) | -11.5(17) | 11.4(19) | -3(2) |
| C73 | 35(2) | 38(2) | 13.7(17) | -6.2(16) | 0.4(15) | -1.1(18) |
| C74 | 31(2) | 31(2) | 17.9(18) | -2.3(15) | 9.1(15) | -1.5(16) |
| C75 | 18.2(19) | 57(3) | 23(2) | -8.9(19) | 7.1(15) | 2.1(18) |
| C76 | 17.8(18) | 45(2) | 23.1(19) | -7.1(17) | 4.4(15) | -4.3(17) |
| C77 | 25(2) | 53(3) | 21.2(19) | -13.2(19) | 5.7(16) | -4.0(19) |
| C78 | 49(3) | 28(2) | 37(2) | -2.6(19) | 21(2) | -2(2) |
| C79 | 11.4(15) | 23.3(17) | 16.6(16) | -2.2(13) | -1.5(12) | 0.1(13) |
| C80 | 13.9(16) | 33(2) | 13.5(16) | -1.0(14) | -1.4(12) | -0.6(14) |
| C81 | 16.6(17) | 35(2) | 20.8(18) | 0.5(16) | 0.5(14) | -1.5(15) |
| C82 | 23.8(19) | 25.2(19) | 32(2) | 4.8(16) | -3.5(16) | -7.6(16) |
| C83 | 15.8(17) | 21.9(18) | 31(2) | -2.5(15) | -2.7(14) | -1.6(14) |
| C84 | 24(2) | 52(3) | 22.3(19) | 4.6(18) | -8.1(16) | -18.2(19) |
| C85 | 25(2) | 37(2) | 42(3) | -2(2) | -15.9(18) | -3.0(18) |
| C86 | 15.4(18) | 37(2) | 45(3) | -11(2) | -8.6(17) | -1.7(16) |
| C87 | 14.5(17) | 37(2) | 32(2) | -8.0(17) | 1.9(15) | -11.4(15) |
| C88 | 23(2) | 52(3) | 32(2) | -14(2) | 3.0(17) | -12.0(19) |
| C89 | 18.5(18) | 43(2) | 16.3(17) | -9.0(16) | 1.0(14) | 6.0(16) |
| C90 | 32(2) | 59(3) | 16.3(18) | -13.7(19) | -3.3(16) | 10(2) |
| C91 | 42(3) | 43(3) | 35(2) | -24(2) | -3.6(19) | 13(2) |
| C92 | 14.3(15) | 17.8(15) | 12.4(15) | -3.0(12) | -0.2(12) | -1.0(12) |
| C93 | 14.8(16) | 23.6(17) | 19.0(17) | -3.3(14) | 2.9(13) | 2.2(13) |
| C94 | 15.5(17) | 34(2) | 25.4(19) | 4.3(16) | -6.0(14) | -1.9(15) |
| C95 | 35(2) | 35(2) | 17.5(18) | -3.6(16) | -7.5(16) | -12.8(18) |
| C96 | 31(2) | 20.4(17) | 16.3(16) | -5.6(14) | -1.9(14) | -4.4(15) |
| C97 | 15.3(17) | 31(2) | 26.7(19) | 3.0(16) | -0.2(14) | -1.5(15) |
| C98 | 23.0(18) | 21.8(18) | 24.5(18) | -4.7(15) | -3.1(14) | -5.9(14) |
| C99 | 25.8(19) | 18.2(17) | 20.7(17) | -1.8(14) | -2.1(14) | -0.1(14) |
| C100 | 35(2) | 24.9(19) | 15.2(17) | -1.0(14) | 8.9(15) | -1.6(16) |
| C101 | 29(2) | 25.6(19) | 28(2) | -2.7(16) | 14.7(16) | 4.5(16) |
| C102 | 43(3) | 70(4) | 32(3) | 13(2) | 10(2) | 4(3) |
| C103 | 55(4) | 120(6) | 36(3) | -22(3) | 16(3) | -48(4) |
| C104 | 85(5) | 66(4) | 50(3) | -17(3) | 43(3) | -14(3) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Br1 | Zn1 | 2.3969(6) | Fe5 | C54 | 2.032(3) | |
| Br2 | Zn1 | 2.4141(5) | Fe5 | C55 | 2.057(3) | |
| Zn1 | O2 | 1.962(2) | Fe5 | C56 | 2.039(3) | |
| Zn1 | O3 | 1.953(3) | Fe5 | C57 | 2.049(3) | |
| Fe1 | C1 | 2.078(3) | Fe5 | C58 | 2.052(4) | |
| Fe1 | C2 | 2.035(3) | Fe5 | C59 | 2.048(4) | |
| Fe1 | C3 | 2.051(3) | Fe5 | C60 | 2.049(4) | |
| Fe1 | C4 | 2.036(4) | Fe5 | C61 | 2.045(4) | |
| Fe1 | C5 | 2.051(4) | Fe5 | C62 | 2.045(4) | |
| Fe1 | C6 | 2.056(6) | Fe6 | C66 | 2.062(3) | |
| Fe1 | C7 | 2.032(5) | Fe6 | C67 | 2.042(3) | |
| Fe1 | C8 | 2.009(4) | Fe6 | C68 | 2.041(4) | |
| Fe1 | C9 | 2.028(4) | Fe6 | C69 | 2.040(4) | |
| Fe1 | C10 | 2.048(5) | Fe6 | C70 | 2.037(3) | |
| Fe2 | C14 | 2.060(4) | Fe6 | C71 | 2.040(4) | |
| Fe2 | C15 | 2.029(4) | Fe6 | C72 | 2.044(4) | |
| Fe2 | C16 | 2.028(4) | Fe6 | C73 | 2.043(4) | |
| Fe2 | C17 | 2.029(4) | Fe6 | C74 | 2.045(4) | |
| Fe2 | C18 | 2.032(4) | Fe6 | C75 | 2.044(4) | |
| Fe2 | C19 | 2.038(5) | Fe7 | C79 | 2.067(3) | |
| Fe2 | C20 | 2.041(5) | Fe7 | C80 | 2.019(4) | |
| Fe2 | C21 | 2.040(4) | Fe7 | C81 | 2.066(4) | |
| Fe2 | C22 | 2.039(4) | Fe7 | C82 | 2.039(4) | |
| Fe2 | C23 | 2.042(4) | Fe7 | C83 | 2.059(4) | |
| Fe3 | C27 | 2.073(3) | Fe7 | C84 | 2.055(4) | |
| Fe3 | C28 | 2.027(4) | Fe7 | C85 | 2.050(4) | |
| Fe3 | C29 | 2.046(3) | Fe7 | C86 | 2.046(4) | |
| Fe3 | C30 | 2.040(4) | Fe7 | C87 | 2.059(4) | |
| Fe3 | C31 | 2.058(4) | Fe7 | C88 | 2.054(5) | |
| Fe3 | C32 | 2.046(4) | Fe8 | C92 | 2.060(3) | |
| Fe3 | C33 | 2.036(4) | Fe8 | C93 | 2.049(4) | |
| Fe3 | C34 | 2.046(4) | Fe8 | C94 | 2.049(4) | |
| Fe3 | C35 | 2.058(4) | Fe8 | C95 | 2.029(4) | |
| Fe3 | C36 | 2.054(4) | Fe8 | C96 | 2.019(4) | |
| Fe4 | C40 | 2.069(4) | Fe8 | C97 | 2.039(4) | |
| Fe4 | C41 | 2.031(4) | Fe8 | C98 | 2.047(4) | |
| Fe4 | C42 | 2.028(4) | Fe8 | C99 | 2.043(4) | |
| Fe4 | C43 | 2.044(4) | Fe8 | C100 | 2.045(4) | |
| Fe4 | C44 | 2.048(4) | Fe8 | C101 | 2.040(4) | |
| Fe4 | C45 | 2.045(4) | Si5 | C55 | 1.872(4) | |
| Fe4 | C46 | 2.045(4) | Si5 | C76 | 1.869(4) | |
| Fe4 | C47 | 2.053(4) | Si5 | C77 | 1.860(4) | |
| Fe4 | C48 | 2.037(4) | Si5 | C78 | 1.866(5) | |
| Fe4 | C49 | 2.047(4) | Si6 | O4 | 1.639(2) | |
| Si1 | O1 | 1.636(3) | Si6 | O5 | 1.613(2) | |
| Si1 | O2 | 1.614(3) | Si6 | C53 | 1.877(3) | |
| Si1 | C1 | 1.872(4) | Si6 | C66 | 1.854(3) | |
| Si1 | C14 | 1.845(4) | Si7 | O4 | 1.643(2) | |
| Si2 | O1 | 1.641(3) | Si7 | O6 | 1.610(3) | |
| Si2 | O3 | 1.610(3) | Si7 | C79 | 1.867(4) | |
| Si2 | C27 | 1.874(4) | Si7 | C92 | 1.859(3) | |
| Si2 | C40 | 1.853(4) | Si8 | C81 | 1.883(4) | |
| Si3 | C3 | 1.879(4) | Si8 | C102 | 1.836(5) | |
| Si3 | C24 | 1.850(6) | Si8 | C103 | 1.840(6) | |
| Si3 | C25 | 1.831(5) | Si8 | C104 | 1.873(6) | |
| Si3 | C26 | 1.855(6) | O1L | C2L | 1.166(11) | |
| Si4 | C29 | 1.877(4) | O2LA | C5LA | 1.2065 | |
| Si4 | C50 | 1.864(5) | C5LA | C6LA | 1.5049 | |
| Si4 | C51 | 1.851(5) | C5LA | C4LA | 1.5035 | |
| Si4 | C52 | 1.867(5) | O2LB | C5LB | 1.2055 | |
| N1 | C11 | 1.508(4) | C5LB | C4LB | 1.5042 | |
| N1 | C12 | 1.479(5) | C5LB | C6LB | 1.5046 | |
| N1 | C13 | 1.485(5) | N3 | C63 | 1.506(4) | |
| N2 | C37 | 1.512(5) | N3 | C64 | 1.481(4) | |
| N2 | C38 | 1.493(5) | N3 | C65 | 1.490(5) | |
| N2 | C39 | 1.487(5) | N4 | C89 | 1.505(5) | |
| C1 | C2 | 1.448(5) | N4 | C90 | 1.479(5) | |
| C1 | C5 | 1.433(5) | N4 | C91 | 1.488(6) | |
| C2 | C3 | 1.447(5) | C1L | C2L | 1.447(11) | |
| C2 | C11 | 1.499(5) | C2L | C3L | 1.525(12) | |
| C3 | C4 | 1.435(5) | C53 | C54 | 1.443(4) | |
| C4 | C5 | 1.425(5) | C53 | C57 | 1.430(5) | |
| C6 | C7 | 1.321(10) | C54 | C55 | 1.453(5) | |
| C6 | C10 | 1.282(9) | C54 | C63 | 1.499(5) | |
| C7 | C8 | 1.482(11) | C55 | C56 | 1.437(5) | |
| C8 | C9 | 1.474(10) | C56 | C57 | 1.421(5) | |
| C9 | C10 | 1.330(8) | C58 | C59 | 1.422(6) | |
| C14 | C15 | 1.436(5) | C58 | C62 | 1.416(6) | |
| C14 | C18 | 1.442(5) | C59 | C60 | 1.422(6) | |
| C15 | C16 | 1.432(6) | C60 | C61 | 1.414(7) | |
| C16 | C17 | 1.424(7) | C61 | C62 | 1.414(6) | |
| C17 | C18 | 1.419(6) | C66 | C67 | 1.438(5) | |
| C19 | C20 | 1.414(7) | C66 | C70 | 1.442(5) | |
| C19 | C23 | 1.415(7) | C67 | C68 | 1.430(5) | |
| C20 | C21 | 1.422(7) | C68 | C69 | 1.423(5) | |
| C21 | C22 | 1.420(7) | C69 | C70 | 1.425(5) | |
| C22 | C23 | 1.420(7) | C71 | C72 | 1.422(7) | |
| C27 | C28 | 1.451(5) | C71 | C75 | 1.410(7) | |
| C27 | C31 | 1.430(5) | C72 | C73 | 1.408(6) | |
| C28 | C29 | 1.444(5) | C73 | C74 | 1.418(6) | |
| C28 | C37 | 1.500(5) | C74 | C75 | 1.434(6) | |
| C29 | C30 | 1.439(5) | C79 | C80 | 1.461(5) | |
| C30 | C31 | 1.419(5) | C79 | C83 | 1.422(5) | |
| C32 | C33 | 1.424(6) | C80 | C81 | 1.436(5) | |
| C32 | C36 | 1.398(7) | C80 | C89 | 1.497(6) | |
| C33 | C34 | 1.417(7) | C81 | C82 | 1.432(6) | |
| C34 | C35 | 1.429(6) | C82 | C83 | 1.430(5) | |
| C35 | C36 | 1.427(7) | C84 | C85 | 1.403(7) | |
| C40 | C41 | 1.435(5) | C84 | C88 | 1.438(7) | |
| C40 | C44 | 1.436(5) | C85 | C86 | 1.404(6) | |
| C41 | C42 | 1.428(6) | C86 | C87 | 1.432(6) | |
| C42 | C43 | 1.410(6) | C87 | C88 | 1.416(6) | |
| C43 | C44 | 1.428(6) | C92 | C93 | 1.431(5) | |
| C45 | C46 | 1.422(6) | C92 | C96 | 1.438(5) | |
| C45 | C49 | 1.423(6) | C93 | C94 | 1.426(5) | |
| C46 | C47 | 1.431(6) | C94 | C95 | 1.423(6) | |
| C47 | C48 | 1.421(6) | C95 | C96 | 1.416(5) | |
| C48 | C49 | 1.424(6) | C97 | C98 | 1.419(6) | |
| Br3 | Zn2 | 2.4028(5) | C97 | C101 | 1.425(6) | |
| Br4 | Zn2 | 2.4075(6) | C98 | C99 | 1.424(5) | |
| Zn2 | O5 | 1.960(2) | C99 | C100 | 1.416(5) | |
| Zn2 | O6 | 1.954(2) | C100 | C101 | 1.433(6) | |
| Fe5 | C53 | 2.070(3) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Br1 | Zn1 | Br2 | 104.83(2) | O6 | Zn2 | O5 | 101.95(10) | |
| O2 | Zn1 | Br1 | 117.17(8) | C54 | Fe5 | C53 | 41.18(12) | |
| O2 | Zn1 | Br2 | 107.03(7) | C54 | Fe5 | C55 | 41.62(13) | |
| O3 | Zn1 | Br1 | 108.91(8) | C54 | Fe5 | C56 | 68.68(13) | |
| O3 | Zn1 | Br2 | 117.32(8) | C54 | Fe5 | C57 | 68.48(13) | |
| O3 | Zn1 | O2 | 102.16(10) | C54 | Fe5 | C58 | 115.11(15) | |
| C2 | Fe1 | C1 | 41.21(13) | C54 | Fe5 | C59 | 112.41(15) | |
| C2 | Fe1 | C3 | 41.47(13) | C54 | Fe5 | C60 | 137.66(16) | |
| C2 | Fe1 | C4 | 68.57(14) | C54 | Fe5 | C61 | 176.06(16) | |
| C2 | Fe1 | C5 | 68.39(14) | C54 | Fe5 | C62 | 143.49(15) | |
| C2 | Fe1 | C6 | 113.79(19) | C55 | Fe5 | C53 | 70.14(13) | |
| C2 | Fe1 | C10 | 138.33(19) | C56 | Fe5 | C53 | 68.85(13) | |
| C3 | Fe1 | C1 | 70.19(14) | C56 | Fe5 | C55 | 41.07(14) | |
| C3 | Fe1 | C6 | 141.6(2) | C56 | Fe5 | C57 | 40.69(13) | |
| C4 | Fe1 | C1 | 68.97(14) | C56 | Fe5 | C58 | 174.33(16) | |
| C4 | Fe1 | C3 | 41.09(15) | C56 | Fe5 | C59 | 143.10(15) | |
| C4 | Fe1 | C5 | 40.80(15) | C56 | Fe5 | C60 | 112.31(15) | |
| C4 | Fe1 | C6 | 177.2(2) | C56 | Fe5 | C61 | 108.34(17) | |
| C4 | Fe1 | C10 | 140.9(2) | C56 | Fe5 | C62 | 134.05(17) | |
| C5 | Fe1 | C1 | 40.63(13) | C57 | Fe5 | C53 | 40.63(12) | |
| C5 | Fe1 | C3 | 69.38(15) | C57 | Fe5 | C55 | 69.33(13) | |
| C5 | Fe1 | C6 | 138.1(2) | C57 | Fe5 | C58 | 135.59(15) | |
| C6 | Fe1 | C1 | 111.7(2) | C57 | Fe5 | C60 | 141.11(16) | |
| C7 | Fe1 | C1 | 137.8(2) | C58 | Fe5 | C53 | 110.90(14) | |
| C7 | Fe1 | C2 | 112.91(18) | C58 | Fe5 | C55 | 144.54(16) | |
| C7 | Fe1 | C3 | 114.4(2) | C59 | Fe5 | C53 | 137.69(15) | |
| C7 | Fe1 | C4 | 143.4(3) | C59 | Fe5 | C55 | 113.92(15) | |
| C7 | Fe1 | C5 | 175.7(3) | C59 | Fe5 | C57 | 176.19(15) | |
| C7 | Fe1 | C6 | 37.7(3) | C59 | Fe5 | C58 | 40.59(16) | |
| C7 | Fe1 | C10 | 63.5(2) | C59 | Fe5 | C60 | 40.61(17) | |
| C8 | Fe1 | C1 | 177.7(3) | C60 | Fe5 | C53 | 178.23(16) | |
| C8 | Fe1 | C2 | 141.1(3) | C60 | Fe5 | C55 | 109.77(15) | |
| C8 | Fe1 | C3 | 111.77(19) | C60 | Fe5 | C58 | 68.09(16) | |
| C8 | Fe1 | C4 | 111.5(2) | C61 | Fe5 | C53 | 140.86(17) | |
| C8 | Fe1 | C5 | 138.4(3) | C61 | Fe5 | C55 | 134.44(16) | |
| C8 | Fe1 | C6 | 67.7(3) | C61 | Fe5 | C57 | 111.13(17) | |
| C8 | Fe1 | C7 | 43.0(3) | C61 | Fe5 | C58 | 68.07(17) | |
| C8 | Fe1 | C9 | 42.8(3) | C61 | Fe5 | C59 | 68.25(18) | |
| C8 | Fe1 | C10 | 67.1(2) | C61 | Fe5 | C60 | 40.42(19) | |
| C9 | Fe1 | C1 | 134.8(2) | C61 | Fe5 | C62 | 40.44(18) | |
| C9 | Fe1 | C2 | 175.6(2) | C62 | Fe5 | C53 | 112.29(15) | |
| C9 | Fe1 | C3 | 142.2(2) | C62 | Fe5 | C55 | 174.15(17) | |
| C9 | Fe1 | C4 | 112.85(18) | C62 | Fe5 | C57 | 108.77(16) | |
| C9 | Fe1 | C5 | 109.72(18) | C62 | Fe5 | C58 | 40.43(18) | |
| C9 | Fe1 | C6 | 64.7(2) | C62 | Fe5 | C59 | 68.19(17) | |
| C9 | Fe1 | C7 | 68.7(2) | C62 | Fe5 | C60 | 67.98(16) | |
| C9 | Fe1 | C10 | 38.1(2) | C67 | Fe6 | C66 | 41.02(13) | |
| C10 | Fe1 | C1 | 110.95(17) | C67 | Fe6 | C72 | 106.96(18) | |
| C10 | Fe1 | C3 | 177.9(2) | C67 | Fe6 | C73 | 121.62(16) | |
| C10 | Fe1 | C5 | 112.7(2) | C67 | Fe6 | C74 | 157.48(16) | |
| C10 | Fe1 | C6 | 36.4(2) | C67 | Fe6 | C75 | 159.63(17) | |
| C15 | Fe2 | C14 | 41.09(15) | C68 | Fe6 | C66 | 69.25(13) | |
| C15 | Fe2 | C18 | 68.97(17) | C68 | Fe6 | C67 | 41.00(14) | |
| C15 | Fe2 | C19 | 124.77(18) | C68 | Fe6 | C72 | 121.99(19) | |
| C15 | Fe2 | C20 | 107.97(19) | C68 | Fe6 | C73 | 106.26(16) | |
| C15 | Fe2 | C21 | 121.46(19) | C68 | Fe6 | C74 | 121.41(16) | |
| C15 | Fe2 | C22 | 156.72(18) | C68 | Fe6 | C75 | 158.48(18) | |
| C15 | Fe2 | C23 | 161.30(18) | C69 | Fe6 | C66 | 69.33(14) | |
| C16 | Fe2 | C14 | 69.68(16) | C69 | Fe6 | C67 | 68.88(15) | |
| C16 | Fe2 | C15 | 41.35(17) | C69 | Fe6 | C68 | 40.81(15) | |
| C16 | Fe2 | C17 | 41.1(2) | C69 | Fe6 | C71 | 159.4(2) | |
| C16 | Fe2 | C18 | 69.11(19) | C69 | Fe6 | C72 | 158.02(18) | |
| C16 | Fe2 | C19 | 161.0(2) | C69 | Fe6 | C73 | 122.18(16) | |
| C16 | Fe2 | C20 | 123.5(2) | C69 | Fe6 | C74 | 106.87(16) | |
| C16 | Fe2 | C21 | 105.9(2) | C69 | Fe6 | C75 | 123.04(18) | |
| C16 | Fe2 | C22 | 120.04(19) | C70 | Fe6 | C66 | 41.19(13) | |
| C16 | Fe2 | C23 | 156.17(19) | C70 | Fe6 | C67 | 68.80(14) | |
| C17 | Fe2 | C14 | 69.51(16) | C70 | Fe6 | C68 | 68.76(15) | |
| C17 | Fe2 | C15 | 69.22(18) | C70 | Fe6 | C69 | 40.91(14) | |
| C17 | Fe2 | C18 | 40.91(17) | C70 | Fe6 | C71 | 123.66(17) | |
| C17 | Fe2 | C19 | 157.3(2) | C70 | Fe6 | C72 | 159.58(16) | |
| C17 | Fe2 | C20 | 159.7(2) | C70 | Fe6 | C73 | 159.06(16) | |
| C17 | Fe2 | C21 | 122.3(2) | C70 | Fe6 | C74 | 123.34(16) | |
| C17 | Fe2 | C22 | 105.76(19) | C70 | Fe6 | C75 | 108.33(17) | |
| C17 | Fe2 | C23 | 120.9(2) | C71 | Fe6 | C66 | 107.85(15) | |
| C18 | Fe2 | C14 | 41.26(15) | C71 | Fe6 | C67 | 123.21(18) | |
| C18 | Fe2 | C19 | 122.54(18) | C71 | Fe6 | C68 | 158.9(2) | |
| C18 | Fe2 | C20 | 158.51(18) | C71 | Fe6 | C72 | 40.7(2) | |
| C18 | Fe2 | C21 | 159.20(18) | C71 | Fe6 | C73 | 68.18(18) | |
| C18 | Fe2 | C22 | 122.94(18) | C71 | Fe6 | C74 | 68.47(17) | |
| C18 | Fe2 | C23 | 107.41(18) | C71 | Fe6 | C75 | 40.4(2) | |
| C19 | Fe2 | C14 | 108.19(16) | C72 | Fe6 | C66 | 122.58(16) | |
| C19 | Fe2 | C20 | 40.56(19) | C72 | Fe6 | C74 | 68.26(18) | |
| C19 | Fe2 | C21 | 68.51(19) | C72 | Fe6 | C75 | 68.3(2) | |
| C19 | Fe2 | C22 | 68.43(19) | C73 | Fe6 | C66 | 157.98(16) | |
| C19 | Fe2 | C23 | 40.57(19) | C73 | Fe6 | C72 | 40.28(17) | |
| C20 | Fe2 | C14 | 122.44(17) | C73 | Fe6 | C74 | 40.59(17) | |
| C20 | Fe2 | C23 | 68.29(19) | C73 | Fe6 | C75 | 68.43(18) | |
| C21 | Fe2 | C14 | 157.81(18) | C74 | Fe6 | C66 | 160.11(16) | |
| C21 | Fe2 | C20 | 40.78(19) | C75 | Fe6 | C66 | 123.53(15) | |
| C21 | Fe2 | C23 | 68.52(19) | C75 | Fe6 | C74 | 41.07(17) | |
| C22 | Fe2 | C14 | 160.35(18) | C80 | Fe7 | C79 | 41.88(14) | |
| C22 | Fe2 | C20 | 68.45(19) | C80 | Fe7 | C81 | 41.13(15) | |
| C22 | Fe2 | C21 | 40.75(19) | C80 | Fe7 | C82 | 68.35(17) | |
| C22 | Fe2 | C23 | 40.72(19) | C80 | Fe7 | C83 | 68.86(16) | |
| C23 | Fe2 | C14 | 124.18(17) | C80 | Fe7 | C84 | 132.17(17) | |
| C28 | Fe3 | C27 | 41.42(13) | C80 | Fe7 | C85 | 107.29(18) | |
| C28 | Fe3 | C29 | 41.53(14) | C80 | Fe7 | C86 | 112.85(17) | |
| C28 | Fe3 | C30 | 68.75(15) | C80 | Fe7 | C87 | 144.78(16) | |
| C28 | Fe3 | C31 | 68.49(14) | C80 | Fe7 | C88 | 172.77(17) | |
| C28 | Fe3 | C32 | 112.92(18) | C81 | Fe7 | C79 | 70.04(14) | |
| C28 | Fe3 | C33 | 110.07(18) | C82 | Fe7 | C79 | 68.52(15) | |
| C28 | Fe3 | C34 | 136.29(17) | C82 | Fe7 | C81 | 40.83(18) | |
| C28 | Fe3 | C35 | 176.76(17) | C82 | Fe7 | C83 | 40.84(15) | |
| C28 | Fe3 | C36 | 141.94(17) | C82 | Fe7 | C84 | 148.9(2) | |
| C29 | Fe3 | C27 | 70.23(14) | C82 | Fe7 | C85 | 170.6(2) | |
| C29 | Fe3 | C31 | 69.26(14) | C82 | Fe7 | C86 | 132.76(18) | |
| C29 | Fe3 | C32 | 141.47(18) | C82 | Fe7 | C87 | 110.07(17) | |
| C29 | Fe3 | C34 | 108.79(15) | C82 | Fe7 | C88 | 116.62(19) | |
| C29 | Fe3 | C35 | 135.89(18) | C83 | Fe7 | C79 | 40.32(14) | |
| C29 | Fe3 | C36 | 176.49(17) | C83 | Fe7 | C81 | 69.38(16) | |
| C30 | Fe3 | C27 | 68.81(14) | C84 | Fe7 | C79 | 109.60(15) | |
| C30 | Fe3 | C29 | 41.24(15) | C84 | Fe7 | C81 | 170.0(2) | |
| C30 | Fe3 | C31 | 40.51(14) | C84 | Fe7 | C83 | 117.18(18) | |
| C30 | Fe3 | C32 | 177.22(18) | C84 | Fe7 | C87 | 67.76(16) | |
| C30 | Fe3 | C34 | 112.21(17) | C85 | Fe7 | C79 | 114.30(16) | |
| C30 | Fe3 | C35 | 110.50(19) | C85 | Fe7 | C81 | 130.51(19) | |
| C30 | Fe3 | C36 | 137.51(19) | C85 | Fe7 | C83 | 146.67(17) | |
| C31 | Fe3 | C27 | 40.52(13) | C85 | Fe7 | C84 | 40.0(2) | |
| C32 | Fe3 | C27 | 110.82(16) | C85 | Fe7 | C87 | 68.29(18) | |
| C32 | Fe3 | C31 | 137.52(16) | C85 | Fe7 | C88 | 68.6(2) | |
| C32 | Fe3 | C35 | 68.0(2) | C86 | Fe7 | C79 | 145.15(16) | |
| C32 | Fe3 | C36 | 39.9(2) | C86 | Fe7 | C81 | 107.17(18) | |
| C33 | Fe3 | C27 | 137.12(18) | C86 | Fe7 | C83 | 173.04(17) | |
| C33 | Fe3 | C29 | 111.10(16) | C86 | Fe7 | C84 | 67.11(19) | |
| C33 | Fe3 | C30 | 141.22(16) | C86 | Fe7 | C85 | 40.09(18) | |
| C33 | Fe3 | C31 | 177.56(18) | C86 | Fe7 | C87 | 40.83(17) | |
| C33 | Fe3 | C32 | 40.84(17) | C86 | Fe7 | C88 | 68.17(19) | |
| C33 | Fe3 | C34 | 40.6(2) | C87 | Fe7 | C79 | 172.89(16) | |
| C33 | Fe3 | C35 | 68.4(2) | C87 | Fe7 | C81 | 113.78(16) | |
| C33 | Fe3 | C36 | 68.03(18) | C87 | Fe7 | C83 | 134.22(17) | |
| C34 | Fe3 | C27 | 177.34(18) | C88 | Fe7 | C79 | 133.49(16) | |
| C34 | Fe3 | C31 | 141.76(18) | C88 | Fe7 | C81 | 146.03(18) | |
| C34 | Fe3 | C32 | 68.29(19) | C88 | Fe7 | C83 | 111.04(18) | |
| C34 | Fe3 | C35 | 40.74(18) | C88 | Fe7 | C84 | 40.98(19) | |
| C34 | Fe3 | C36 | 68.23(17) | C88 | Fe7 | C87 | 40.28(16) | |
| C35 | Fe3 | C27 | 141.59(16) | C93 | Fe8 | C92 | 40.74(13) | |
| C35 | Fe3 | C31 | 113.15(18) | C94 | Fe8 | C92 | 69.08(14) | |
| C36 | Fe3 | C27 | 112.83(16) | C94 | Fe8 | C93 | 40.74(15) | |
| C36 | Fe3 | C31 | 111.77(17) | C95 | Fe8 | C92 | 69.46(14) | |
| C36 | Fe3 | C35 | 40.62(19) | C95 | Fe8 | C93 | 68.66(16) | |
| C41 | Fe4 | C40 | 40.96(15) | C95 | Fe8 | C94 | 40.85(18) | |
| C41 | Fe4 | C43 | 68.73(17) | C95 | Fe8 | C97 | 153.89(18) | |
| C41 | Fe4 | C44 | 68.48(16) | C95 | Fe8 | C98 | 163.26(16) | |
| C41 | Fe4 | C45 | 123.20(17) | C95 | Fe8 | C99 | 125.07(16) | |
| C41 | Fe4 | C46 | 106.91(17) | C95 | Fe8 | C100 | 106.00(17) | |
| C41 | Fe4 | C47 | 121.68(16) | C95 | Fe8 | C101 | 118.45(19) | |
| C41 | Fe4 | C48 | 157.65(16) | C96 | Fe8 | C92 | 41.26(14) | |
| C41 | Fe4 | C49 | 159.87(16) | C96 | Fe8 | C93 | 68.45(15) | |
| C42 | Fe4 | C40 | 69.19(15) | C96 | Fe8 | C94 | 68.66(17) | |
| C42 | Fe4 | C41 | 41.19(16) | C96 | Fe8 | C95 | 40.95(16) | |
| C42 | Fe4 | C43 | 40.52(18) | C96 | Fe8 | C97 | 119.35(16) | |
| C42 | Fe4 | C44 | 68.48(17) | C96 | Fe8 | C98 | 155.19(15) | |
| C42 | Fe4 | C45 | 159.03(18) | C96 | Fe8 | C99 | 161.71(15) | |
| C42 | Fe4 | C46 | 122.03(19) | C96 | Fe8 | C100 | 124.00(16) | |
| C42 | Fe4 | C47 | 105.88(17) | C96 | Fe8 | C101 | 105.84(17) | |
| C42 | Fe4 | C48 | 121.25(17) | C97 | Fe8 | C92 | 106.99(14) | |
| C42 | Fe4 | C49 | 157.99(17) | C97 | Fe8 | C93 | 126.40(16) | |
| C43 | Fe4 | C40 | 69.04(15) | C97 | Fe8 | C94 | 163.95(18) | |
| C43 | Fe4 | C44 | 40.84(16) | C97 | Fe8 | C98 | 40.65(16) | |
| C43 | Fe4 | C45 | 159.62(18) | C97 | Fe8 | C99 | 68.54(15) | |
| C43 | Fe4 | C46 | 157.93(18) | C97 | Fe8 | C100 | 68.89(17) | |
| C43 | Fe4 | C47 | 121.64(17) | C97 | Fe8 | C101 | 40.91(18) | |
| C43 | Fe4 | C49 | 122.92(17) | C98 | Fe8 | C92 | 120.66(14) | |
| C44 | Fe4 | C40 | 40.81(14) | C98 | Fe8 | C93 | 109.37(16) | |
| C44 | Fe4 | C47 | 158.64(16) | C98 | Fe8 | C94 | 126.89(17) | |
| C45 | Fe4 | C40 | 108.12(15) | C99 | Fe8 | C92 | 156.17(15) | |
| C45 | Fe4 | C44 | 123.93(16) | C99 | Fe8 | C93 | 121.89(15) | |
| C45 | Fe4 | C46 | 40.70(17) | C99 | Fe8 | C94 | 108.38(16) | |
| C45 | Fe4 | C47 | 68.58(17) | C99 | Fe8 | C98 | 40.74(15) | |
| C45 | Fe4 | C49 | 40.70(16) | C99 | Fe8 | C100 | 40.51(15) | |
| C46 | Fe4 | C40 | 122.74(15) | C100 | Fe8 | C92 | 161.77(15) | |
| C46 | Fe4 | C44 | 159.57(16) | C100 | Fe8 | C93 | 155.61(15) | |
| C46 | Fe4 | C47 | 40.88(16) | C100 | Fe8 | C94 | 119.74(16) | |
| C46 | Fe4 | C49 | 68.55(17) | C100 | Fe8 | C98 | 68.55(17) | |
| C47 | Fe4 | C40 | 158.44(16) | C101 | Fe8 | C92 | 124.37(15) | |
| C48 | Fe4 | C40 | 159.82(15) | C101 | Fe8 | C93 | 162.72(16) | |
| C48 | Fe4 | C43 | 106.78(17) | C101 | Fe8 | C94 | 154.15(18) | |
| C48 | Fe4 | C44 | 123.31(16) | C101 | Fe8 | C98 | 68.56(17) | |
| C48 | Fe4 | C45 | 68.55(16) | C101 | Fe8 | C99 | 68.53(16) | |
| C48 | Fe4 | C46 | 68.59(16) | C101 | Fe8 | C100 | 41.06(16) | |
| C48 | Fe4 | C47 | 40.66(15) | C76 | Si5 | C55 | 113.87(17) | |
| C48 | Fe4 | C49 | 40.80(16) | C77 | Si5 | C55 | 108.52(18) | |
| C49 | Fe4 | C40 | 123.75(15) | C77 | Si5 | C76 | 109.0(2) | |
| C49 | Fe4 | C44 | 108.53(16) | C77 | Si5 | C78 | 106.6(2) | |
| C49 | Fe4 | C47 | 68.56(16) | C78 | Si5 | C55 | 109.47(18) | |
| O1 | Si1 | C1 | 106.25(14) | C78 | Si5 | C76 | 109.1(2) | |
| O1 | Si1 | C14 | 109.74(15) | O4 | Si6 | C53 | 105.42(13) | |
| O2 | Si1 | O1 | 112.25(13) | O4 | Si6 | C66 | 109.30(14) | |
| O2 | Si1 | C1 | 106.27(14) | O5 | Si6 | O4 | 112.64(12) | |
| O2 | Si1 | C14 | 112.33(16) | O5 | Si6 | C53 | 106.12(14) | |
| C14 | Si1 | C1 | 109.76(16) | O5 | Si6 | C66 | 112.27(14) | |
| O1 | Si2 | C27 | 105.38(14) | C66 | Si6 | C53 | 110.85(14) | |
| O1 | Si2 | C40 | 108.98(15) | O4 | Si7 | C79 | 105.23(14) | |
| O3 | Si2 | O1 | 113.25(14) | O4 | Si7 | C92 | 108.14(14) | |
| O3 | Si2 | C27 | 106.70(15) | O6 | Si7 | O4 | 113.05(13) | |
| O3 | Si2 | C40 | 111.61(16) | O6 | Si7 | C79 | 106.38(15) | |
| C40 | Si2 | C27 | 110.71(16) | O6 | Si7 | C92 | 113.08(14) | |
| C24 | Si3 | C3 | 107.7(3) | C92 | Si7 | C79 | 110.67(15) | |
| C24 | Si3 | C26 | 107.5(5) | C102 | Si8 | C81 | 104.7(2) | |
| C25 | Si3 | C3 | 111.2(2) | C102 | Si8 | C103 | 110.1(3) | |
| C25 | Si3 | C24 | 107.6(3) | C102 | Si8 | C104 | 108.9(3) | |
| C25 | Si3 | C26 | 108.2(4) | C103 | Si8 | C81 | 111.6(2) | |
| C26 | Si3 | C3 | 114.3(2) | C103 | Si8 | C104 | 107.5(4) | |
| C50 | Si4 | C29 | 114.2(2) | C104 | Si8 | C81 | 114.0(2) | |
| C50 | Si4 | C52 | 107.7(2) | O2LA | C5LA | C6LA | 122.0 | |
| C51 | Si4 | C29 | 109.2(2) | O2LA | C5LA | C4LA | 122.2 | |
| C51 | Si4 | C50 | 107.3(3) | C4LA | C5LA | C6LA | 115.7 | |
| C51 | Si4 | C52 | 110.2(3) | O2LB | C5LB | C4LB | 122.1 | |
| C52 | Si4 | C29 | 108.1(2) | O2LB | C5LB | C6LB | 122.1 | |
| Si1 | O1 | Si2 | 133.58(16) | C4LB | C5LB | C6LB | 115.7 | |
| Si1 | O2 | Zn1 | 127.26(14) | Si6 | O4 | Si7 | 133.43(15) | |
| Si2 | O3 | Zn1 | 126.78(15) | Si6 | O5 | Zn2 | 127.48(14) | |
| C12 | N1 | C11 | 112.3(3) | Si7 | O6 | Zn2 | 127.35(14) | |
| C12 | N1 | C13 | 111.4(3) | C64 | N3 | C63 | 112.2(3) | |
| C13 | N1 | C11 | 111.0(3) | C64 | N3 | C65 | 110.2(3) | |
| C38 | N2 | C37 | 110.7(3) | C65 | N3 | C63 | 112.1(3) | |
| C39 | N2 | C37 | 112.5(3) | C90 | N4 | C89 | 112.7(4) | |
| C39 | N2 | C38 | 111.1(3) | C90 | N4 | C91 | 110.9(3) | |
| Si1 | C1 | Fe1 | 132.59(18) | C91 | N4 | C89 | 111.5(3) | |
| C2 | C1 | Fe1 | 67.80(19) | O1L | C2L | C1L | 123.1(10) | |
| C2 | C1 | Si1 | 126.7(3) | O1L | C2L | C3L | 124.4(10) | |
| C5 | C1 | Fe1 | 68.7(2) | C1L | C2L | C3L | 112.1(10) | |
| C5 | C1 | Si1 | 127.4(3) | Si6 | C53 | Fe5 | 132.12(17) | |
| C5 | C1 | C2 | 105.7(3) | C54 | C53 | Fe5 | 67.99(18) | |
| C1 | C2 | Fe1 | 70.99(19) | C54 | C53 | Si6 | 127.4(2) | |
| C1 | C2 | C11 | 122.8(3) | C57 | C53 | Fe5 | 68.89(18) | |
| C3 | C2 | Fe1 | 69.87(19) | C57 | C53 | Si6 | 126.3(2) | |
| C3 | C2 | C1 | 110.2(3) | C57 | C53 | C54 | 106.1(3) | |
| C3 | C2 | C11 | 126.9(3) | C53 | C54 | Fe5 | 70.83(18) | |
| C11 | C2 | Fe1 | 127.9(2) | C53 | C54 | C55 | 109.9(3) | |
| Si3 | C3 | Fe1 | 124.09(18) | C53 | C54 | C63 | 123.0(3) | |
| C2 | C3 | Fe1 | 68.66(19) | C55 | C54 | Fe5 | 70.12(19) | |
| C2 | C3 | Si3 | 131.0(3) | C55 | C54 | C63 | 127.0(3) | |
| C4 | C3 | Fe1 | 68.9(2) | C63 | C54 | Fe5 | 127.6(2) | |
| C4 | C3 | Si3 | 123.4(3) | Si5 | C55 | Fe5 | 125.65(17) | |
| C4 | C3 | C2 | 105.5(3) | C54 | C55 | Fe5 | 68.25(18) | |
| C3 | C4 | Fe1 | 70.0(2) | C54 | C55 | Si5 | 131.9(3) | |
| C5 | C4 | Fe1 | 70.1(2) | C56 | C55 | Fe5 | 68.78(19) | |
| C5 | C4 | C3 | 109.5(3) | C56 | C55 | Si5 | 122.8(3) | |
| C1 | C5 | Fe1 | 70.7(2) | C56 | C55 | C54 | 105.2(3) | |
| C4 | C5 | Fe1 | 69.1(2) | C55 | C56 | Fe5 | 70.15(19) | |
| C4 | C5 | C1 | 109.2(3) | C57 | C56 | Fe5 | 70.03(19) | |
| C7 | C6 | Fe1 | 70.1(3) | C57 | C56 | C55 | 109.6(3) | |
| C10 | C6 | Fe1 | 71.4(3) | C53 | C57 | Fe5 | 70.48(18) | |
| C10 | C6 | C7 | 111.2(6) | C56 | C57 | Fe5 | 69.28(19) | |
| C6 | C7 | Fe1 | 72.2(3) | C56 | C57 | C53 | 109.1(3) | |
| C6 | C7 | C8 | 107.6(5) | C59 | C58 | Fe5 | 69.6(2) | |
| C8 | C7 | Fe1 | 67.7(3) | C62 | C58 | Fe5 | 69.5(2) | |
| C7 | C8 | Fe1 | 69.3(3) | C62 | C58 | C59 | 107.9(4) | |
| C9 | C8 | Fe1 | 69.2(3) | C58 | C59 | Fe5 | 69.8(2) | |
| C9 | C8 | C7 | 101.5(4) | C60 | C59 | Fe5 | 69.7(2) | |
| C8 | C9 | Fe1 | 67.9(3) | C60 | C59 | C58 | 107.6(4) | |
| C10 | C9 | Fe1 | 71.8(3) | C59 | C60 | Fe5 | 69.7(2) | |
| C10 | C9 | C8 | 106.1(5) | C61 | C60 | Fe5 | 69.6(2) | |
| C6 | C10 | Fe1 | 72.2(3) | C61 | C60 | C59 | 108.1(4) | |
| C6 | C10 | C9 | 113.5(6) | C60 | C61 | Fe5 | 70.0(2) | |
| C9 | C10 | Fe1 | 70.1(3) | C62 | C61 | Fe5 | 69.8(2) | |
| C2 | C11 | N1 | 110.6(3) | C62 | C61 | C60 | 108.1(4) | |
| Si1 | C14 | Fe2 | 134.2(2) | C58 | C62 | Fe5 | 70.0(2) | |
| C15 | C14 | Fe2 | 68.3(2) | C61 | C62 | Fe5 | 69.8(2) | |
| C15 | C14 | Si1 | 126.3(3) | C61 | C62 | C58 | 108.3(4) | |
| C15 | C14 | C18 | 106.1(3) | C54 | C63 | N3 | 110.5(3) | |
| C18 | C14 | Fe2 | 68.3(2) | Si6 | C66 | Fe6 | 133.11(17) | |
| C18 | C14 | Si1 | 127.1(3) | C67 | C66 | Fe6 | 68.73(19) | |
| C14 | C15 | Fe2 | 70.6(2) | C67 | C66 | Si6 | 126.3(3) | |
| C16 | C15 | Fe2 | 69.3(2) | C67 | C66 | C70 | 106.3(3) | |
| C16 | C15 | C14 | 109.0(4) | C70 | C66 | Fe6 | 68.47(19) | |
| C15 | C16 | Fe2 | 69.4(2) | C70 | C66 | Si6 | 127.0(3) | |
| C17 | C16 | Fe2 | 69.5(2) | C66 | C67 | Fe6 | 70.24(19) | |
| C17 | C16 | C15 | 107.6(4) | C68 | C67 | Fe6 | 69.5(2) | |
| C16 | C17 | Fe2 | 69.4(3) | C68 | C67 | C66 | 108.8(3) | |
| C18 | C17 | Fe2 | 69.7(2) | C67 | C68 | Fe6 | 69.5(2) | |
| C18 | C17 | C16 | 108.2(4) | C69 | C68 | Fe6 | 69.5(2) | |
| C14 | C18 | Fe2 | 70.4(2) | C69 | C68 | C67 | 108.0(3) | |
| C17 | C18 | Fe2 | 69.4(3) | C68 | C69 | Fe6 | 69.7(2) | |
| C17 | C18 | C14 | 109.1(4) | C68 | C69 | C70 | 107.9(3) | |
| C20 | C19 | Fe2 | 69.8(3) | C70 | C69 | Fe6 | 69.4(2) | |
| C20 | C19 | C23 | 108.2(4) | C66 | C70 | Fe6 | 70.35(19) | |
| C23 | C19 | Fe2 | 69.8(3) | C69 | C70 | Fe6 | 69.7(2) | |
| C19 | C20 | Fe2 | 69.6(3) | C69 | C70 | C66 | 109.0(3) | |
| C19 | C20 | C21 | 108.1(4) | C72 | C71 | Fe6 | 69.8(2) | |
| C21 | C20 | Fe2 | 69.6(3) | C75 | C71 | Fe6 | 70.0(2) | |
| C20 | C21 | Fe2 | 69.6(3) | C75 | C71 | C72 | 108.3(4) | |
| C22 | C21 | Fe2 | 69.6(2) | C71 | C72 | Fe6 | 69.5(2) | |
| C22 | C21 | C20 | 107.7(4) | C73 | C72 | Fe6 | 69.8(2) | |
| C21 | C22 | Fe2 | 69.7(2) | C73 | C72 | C71 | 108.0(4) | |
| C23 | C22 | Fe2 | 69.7(2) | C72 | C73 | Fe6 | 69.9(2) | |
| C23 | C22 | C21 | 108.0(4) | C72 | C73 | C74 | 108.6(4) | |
| C19 | C23 | Fe2 | 69.6(2) | C74 | C73 | Fe6 | 69.8(2) | |
| C19 | C23 | C22 | 108.0(4) | C73 | C74 | Fe6 | 69.6(2) | |
| C22 | C23 | Fe2 | 69.5(2) | C73 | C74 | C75 | 107.4(4) | |
| Si2 | C27 | Fe3 | 132.38(18) | C75 | C74 | Fe6 | 69.5(2) | |
| C28 | C27 | Fe3 | 67.61(19) | C71 | C75 | Fe6 | 69.6(2) | |
| C28 | C27 | Si2 | 128.7(3) | C71 | C75 | C74 | 107.8(4) | |
| C31 | C27 | Fe3 | 69.17(19) | C74 | C75 | Fe6 | 69.5(2) | |
| C31 | C27 | Si2 | 125.2(3) | Si7 | C79 | Fe7 | 133.23(18) | |
| C31 | C27 | C28 | 105.9(3) | C80 | C79 | Fe7 | 67.3(2) | |
| C27 | C28 | Fe3 | 71.0(2) | C80 | C79 | Si7 | 127.7(3) | |
| C27 | C28 | C37 | 123.2(3) | C83 | C79 | Fe7 | 69.5(2) | |
| C29 | C28 | Fe3 | 69.9(2) | C83 | C79 | Si7 | 125.7(3) | |
| C29 | C28 | C27 | 109.8(3) | C83 | C79 | C80 | 106.2(3) | |
| C29 | C28 | C37 | 127.0(3) | C79 | C80 | Fe7 | 70.8(2) | |
| C37 | C28 | Fe3 | 124.8(2) | C79 | C80 | C89 | 123.4(3) | |
| Si4 | C29 | Fe3 | 126.20(18) | C81 | C80 | Fe7 | 71.2(2) | |
| C28 | C29 | Fe3 | 68.56(19) | C81 | C80 | C79 | 109.9(3) | |
| C28 | C29 | Si4 | 132.1(3) | C81 | C80 | C89 | 126.6(3) | |
| C30 | C29 | Fe3 | 69.2(2) | C89 | C80 | Fe7 | 121.5(3) | |
| C30 | C29 | Si4 | 122.2(3) | Si8 | C81 | Fe7 | 131.3(2) | |
| C30 | C29 | C28 | 105.6(3) | C80 | C81 | Fe7 | 67.7(2) | |
| C29 | C30 | Fe3 | 69.6(2) | C80 | C81 | Si8 | 134.4(3) | |
| C31 | C30 | Fe3 | 70.4(2) | C82 | C81 | Fe7 | 68.6(2) | |
| C31 | C30 | C29 | 109.4(3) | C82 | C81 | Si8 | 120.1(3) | |
| C27 | C31 | Fe3 | 70.3(2) | C82 | C81 | C80 | 105.3(3) | |
| C30 | C31 | Fe3 | 69.1(2) | C81 | C82 | Fe7 | 70.6(2) | |
| C30 | C31 | C27 | 109.3(3) | C83 | C82 | Fe7 | 70.4(2) | |
| C33 | C32 | Fe3 | 69.2(2) | C83 | C82 | C81 | 110.3(4) | |
| C36 | C32 | Fe3 | 70.4(3) | C79 | C83 | Fe7 | 70.1(2) | |
| C36 | C32 | C33 | 108.4(4) | C79 | C83 | C82 | 108.3(4) | |
| C32 | C33 | Fe3 | 70.0(2) | C82 | C83 | Fe7 | 68.8(2) | |
| C34 | C33 | Fe3 | 70.1(2) | C85 | C84 | Fe7 | 69.8(2) | |
| C34 | C33 | C32 | 107.9(4) | C85 | C84 | C88 | 109.0(4) | |
| C33 | C34 | Fe3 | 69.3(2) | C88 | C84 | Fe7 | 69.5(2) | |
| C33 | C34 | C35 | 107.9(4) | C84 | C85 | Fe7 | 70.2(3) | |
| C35 | C34 | Fe3 | 70.1(2) | C84 | C85 | C86 | 107.7(4) | |
| C34 | C35 | Fe3 | 69.2(2) | C86 | C85 | Fe7 | 69.8(2) | |
| C36 | C35 | Fe3 | 69.5(2) | C85 | C86 | Fe7 | 70.1(2) | |
| C36 | C35 | C34 | 107.3(5) | C85 | C86 | C87 | 108.8(4) | |
| C32 | C36 | Fe3 | 69.8(2) | C87 | C86 | Fe7 | 70.1(2) | |
| C32 | C36 | C35 | 108.6(4) | C86 | C87 | Fe7 | 69.1(2) | |
| C35 | C36 | Fe3 | 69.8(2) | C88 | C87 | Fe7 | 69.7(2) | |
| C28 | C37 | N2 | 111.7(3) | C88 | C87 | C86 | 107.6(4) | |
| Si2 | C40 | Fe4 | 133.0(2) | C84 | C88 | Fe7 | 69.6(3) | |
| C41 | C40 | Fe4 | 68.1(2) | C87 | C88 | Fe7 | 70.1(2) | |
| C41 | C40 | Si2 | 127.9(3) | C87 | C88 | C84 | 106.9(4) | |
| C41 | C40 | C44 | 106.2(3) | C80 | C89 | N4 | 112.6(3) | |
| C44 | C40 | Fe4 | 68.8(2) | Si7 | C92 | Fe8 | 132.93(18) | |
| C44 | C40 | Si2 | 125.5(3) | C93 | C92 | Fe8 | 69.21(19) | |
| C40 | C41 | Fe4 | 70.9(2) | C93 | C92 | Si7 | 125.8(3) | |
| C42 | C41 | Fe4 | 69.3(2) | C93 | C92 | C96 | 105.8(3) | |
| C42 | C41 | C40 | 108.7(4) | C96 | C92 | Fe8 | 67.81(19) | |
| C41 | C42 | Fe4 | 69.5(2) | C96 | C92 | Si7 | 128.0(3) | |
| C43 | C42 | Fe4 | 70.3(2) | C92 | C93 | Fe8 | 70.05(19) | |
| C43 | C42 | C41 | 108.3(4) | C94 | C93 | Fe8 | 69.6(2) | |
| C42 | C43 | Fe4 | 69.1(2) | C94 | C93 | C92 | 109.3(3) | |
| C42 | C43 | C44 | 107.8(4) | C93 | C94 | Fe8 | 69.7(2) | |
| C44 | C43 | Fe4 | 69.7(2) | C95 | C94 | Fe8 | 68.8(2) | |
| C40 | C44 | Fe4 | 70.4(2) | C95 | C94 | C93 | 107.6(3) | |
| C43 | C44 | Fe4 | 69.4(2) | C94 | C95 | Fe8 | 70.3(2) | |
| C43 | C44 | C40 | 109.0(3) | C96 | C95 | Fe8 | 69.2(2) | |
| C46 | C45 | Fe4 | 69.7(2) | C96 | C95 | C94 | 107.8(3) | |
| C46 | C45 | C49 | 108.2(4) | C92 | C96 | Fe8 | 70.9(2) | |
| C49 | C45 | Fe4 | 69.7(2) | C95 | C96 | Fe8 | 69.9(2) | |
| C45 | C46 | Fe4 | 69.6(2) | C95 | C96 | C92 | 109.5(3) | |
| C45 | C46 | C47 | 108.0(4) | C98 | C97 | Fe8 | 70.0(2) | |
| C47 | C46 | Fe4 | 69.8(2) | C98 | C97 | C101 | 108.1(3) | |
| C46 | C47 | Fe4 | 69.3(2) | C101 | C97 | Fe8 | 69.6(2) | |
| C48 | C47 | Fe4 | 69.1(2) | C97 | C98 | Fe8 | 69.4(2) | |
| C48 | C47 | C46 | 107.5(4) | C97 | C98 | C99 | 107.9(4) | |
| C47 | C48 | Fe4 | 70.3(2) | C99 | C98 | Fe8 | 69.5(2) | |
| C47 | C48 | C49 | 108.6(3) | C98 | C99 | Fe8 | 69.8(2) | |
| C49 | C48 | Fe4 | 70.0(2) | C100 | C99 | Fe8 | 69.8(2) | |
| C45 | C49 | Fe4 | 69.6(2) | C100 | C99 | C98 | 108.5(3) | |
| C45 | C49 | C48 | 107.7(4) | C99 | C100 | Fe8 | 69.7(2) | |
| C48 | C49 | Fe4 | 69.2(2) | C99 | C100 | C101 | 107.6(4) | |
| Br3 | Zn2 | Br4 | 104.20(2) | C101 | C100 | Fe8 | 69.3(2) | |
| O5 | Zn2 | Br3 | 108.80(7) | C97 | C101 | Fe8 | 69.5(2) | |
| O5 | Zn2 | Br4 | 115.34(7) | C97 | C101 | C100 | 107.9(3) | |
| O6 | Zn2 | Br3 | 116.41(7) | C100 | C101 | Fe8 | 69.7(2) | |
| O6 | Zn2 | Br4 | 110.59(7) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| N1 | H1 | O2 | 0.977(19) | 1.63(2) | 2.587(4) | 165(4) |
| N2 | H2 | O3 | 0.982(19) | 1.65(2) | 2.623(4) | 173(4) |
| O1W | H1WB | O2W | 0.87 | 1.95 | 2.750(10) | 151.2 |
| O2W | H2WA | O1W | 0.87 | 2.11 | 2.750(10) | 130.3 |
| N3 | H3 | O5 | 0.969(19) | 1.65(2) | 2.591(4) | 162(5) |
| N4 | H4A | O6 | 0.982(19) | 1.64(2) | 2.614(4) | 169(5) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | C1 | C2 | C3 | 59.0(2) | Fe5 | C53 | C54 | C55 | -59.4(2) | |
| Fe1 | C1 | C2 | C11 | -123.5(3) | Fe5 | C53 | C54 | C63 | 123.0(3) | |
| Fe1 | C1 | C5 | C4 | -58.5(3) | Fe5 | C53 | C57 | C56 | 58.7(2) | |
| Fe1 | C2 | C3 | Si3 | -117.2(3) | Fe5 | C54 | C55 | Si5 | 119.0(3) | |
| Fe1 | C2 | C3 | C4 | 59.4(2) | Fe5 | C54 | C55 | C56 | -59.2(2) | |
| Fe1 | C2 | C11 | N1 | -159.5(2) | Fe5 | C54 | C63 | N3 | 158.4(2) | |
| Fe1 | C3 | C4 | C5 | 59.2(3) | Fe5 | C55 | C56 | C57 | -59.1(2) | |
| Fe1 | C4 | C5 | C1 | 59.5(2) | Fe5 | C56 | C57 | C53 | -59.4(2) | |
| Fe1 | C6 | C7 | C8 | -58.6(3) | Fe5 | C58 | C59 | C60 | 59.7(3) | |
| Fe1 | C6 | C10 | C9 | 58.0(4) | Fe5 | C58 | C62 | C61 | -59.5(3) | |
| Fe1 | C7 | C8 | C9 | -62.4(3) | Fe5 | C59 | C60 | C61 | 59.2(3) | |
| Fe1 | C8 | C9 | C10 | -62.1(3) | Fe5 | C60 | C61 | C62 | 59.6(3) | |
| Fe1 | C9 | C10 | C6 | -59.2(4) | Fe5 | C61 | C62 | C58 | 59.7(3) | |
| Fe2 | C14 | C15 | C16 | 58.8(3) | Fe6 | C66 | C67 | C68 | -59.0(2) | |
| Fe2 | C14 | C18 | C17 | -58.8(3) | Fe6 | C66 | C70 | C69 | 59.1(2) | |
| Fe2 | C15 | C16 | C17 | 59.2(3) | Fe6 | C67 | C68 | C69 | -59.1(3) | |
| Fe2 | C16 | C17 | C18 | 59.1(3) | Fe6 | C68 | C69 | C70 | -59.1(2) | |
| Fe2 | C17 | C18 | C14 | 59.4(3) | Fe6 | C69 | C70 | C66 | -59.6(2) | |
| Fe2 | C19 | C20 | C21 | -59.1(3) | Fe6 | C71 | C72 | C73 | 59.4(3) | |
| Fe2 | C19 | C23 | C22 | 59.1(3) | Fe6 | C71 | C75 | C74 | -59.2(3) | |
| Fe2 | C20 | C21 | C22 | -59.4(3) | Fe6 | C72 | C73 | C74 | 59.2(3) | |
| Fe2 | C21 | C22 | C23 | -59.4(3) | Fe6 | C73 | C74 | C75 | 59.5(3) | |
| Fe2 | C22 | C23 | C19 | -59.2(3) | Fe6 | C74 | C75 | C71 | 59.3(3) | |
| Fe3 | C27 | C28 | C29 | 59.3(2) | Fe7 | C79 | C80 | C81 | -60.7(3) | |
| Fe3 | C27 | C28 | C37 | -119.7(3) | Fe7 | C79 | C80 | C89 | 115.6(3) | |
| Fe3 | C27 | C31 | C30 | -58.2(3) | Fe7 | C79 | C83 | C82 | 58.4(3) | |
| Fe3 | C28 | C29 | Si4 | -120.0(3) | Fe7 | C80 | C81 | Si8 | 126.6(4) | |
| Fe3 | C28 | C29 | C30 | 59.6(2) | Fe7 | C80 | C81 | C82 | -58.6(3) | |
| Fe3 | C28 | C37 | N2 | -155.0(2) | Fe7 | C80 | C89 | N4 | 157.6(2) | |
| Fe3 | C29 | C30 | C31 | 59.3(3) | Fe7 | C81 | C82 | C83 | -59.3(3) | |
| Fe3 | C30 | C31 | C27 | 58.9(3) | Fe7 | C82 | C83 | C79 | -59.2(3) | |
| Fe3 | C32 | C33 | C34 | -60.1(3) | Fe7 | C84 | C85 | C86 | 60.0(3) | |
| Fe3 | C32 | C36 | C35 | 59.2(3) | Fe7 | C84 | C88 | C87 | -60.4(3) | |
| Fe3 | C33 | C34 | C35 | -59.7(3) | Fe7 | C85 | C86 | C87 | 59.6(3) | |
| Fe3 | C34 | C35 | C36 | -59.4(3) | Fe7 | C86 | C87 | C88 | 59.3(3) | |
| Fe3 | C35 | C36 | C32 | -59.2(3) | Fe7 | C87 | C88 | C84 | 60.1(3) | |
| Fe4 | C40 | C41 | C42 | -59.2(3) | Fe8 | C92 | C93 | C94 | -58.7(3) | |
| Fe4 | C40 | C44 | C43 | 58.9(3) | Fe8 | C92 | C96 | C95 | 59.5(3) | |
| Fe4 | C41 | C42 | C43 | -59.9(3) | Fe8 | C93 | C94 | C95 | -58.5(3) | |
| Fe4 | C42 | C43 | C44 | -59.2(3) | Fe8 | C94 | C95 | C96 | -59.2(3) | |
| Fe4 | C43 | C44 | C40 | -59.4(3) | Fe8 | C95 | C96 | C92 | -60.1(3) | |
| Fe4 | C45 | C46 | C47 | 59.5(3) | Fe8 | C97 | C98 | C99 | 59.0(3) | |
| Fe4 | C45 | C49 | C48 | -58.9(3) | Fe8 | C97 | C101 | C100 | -59.3(3) | |
| Fe4 | C46 | C47 | C48 | 58.7(3) | Fe8 | C98 | C99 | C100 | 59.3(3) | |
| Fe4 | C47 | C48 | C49 | 59.7(3) | Fe8 | C99 | C100 | C101 | 59.1(3) | |
| Fe4 | C48 | C49 | C45 | 59.1(3) | Fe8 | C100 | C101 | C97 | 59.2(3) | |
| Si1 | C1 | C2 | Fe1 | 127.4(3) | Si5 | C55 | C56 | Fe5 | -119.6(2) | |
| Si1 | C1 | C2 | C3 | -173.6(2) | Si5 | C55 | C56 | C57 | -178.7(2) | |
| Si1 | C1 | C2 | C11 | 3.9(5) | Si6 | C53 | C54 | Fe5 | -127.0(3) | |
| Si1 | C1 | C5 | Fe1 | -128.0(3) | Si6 | C53 | C54 | C55 | 173.6(2) | |
| Si1 | C1 | C5 | C4 | 173.5(3) | Si6 | C53 | C54 | C63 | -4.0(5) | |
| Si1 | C14 | C15 | Fe2 | 129.7(3) | Si6 | C53 | C57 | Fe5 | 127.5(3) | |
| Si1 | C14 | C15 | C16 | -171.5(3) | Si6 | C53 | C57 | C56 | -173.9(2) | |
| Si1 | C14 | C18 | Fe2 | -129.8(3) | Si6 | C66 | C67 | Fe6 | -128.6(3) | |
| Si1 | C14 | C18 | C17 | 171.4(3) | Si6 | C66 | C67 | C68 | 172.4(2) | |
| Si2 | C27 | C28 | Fe3 | 127.2(3) | Si6 | C66 | C70 | Fe6 | 128.5(3) | |
| Si2 | C27 | C28 | C29 | -173.6(3) | Si6 | C66 | C70 | C69 | -172.3(2) | |
| Si2 | C27 | C28 | C37 | 7.4(5) | Si7 | C79 | C80 | Fe7 | -127.9(3) | |
| Si2 | C27 | C31 | Fe3 | -127.9(3) | Si7 | C79 | C80 | C81 | 171.3(3) | |
| Si2 | C27 | C31 | C30 | 173.9(3) | Si7 | C79 | C80 | C89 | -12.3(5) | |
| Si2 | C40 | C41 | Fe4 | -128.3(3) | Si7 | C79 | C83 | Fe7 | 129.2(3) | |
| Si2 | C40 | C41 | C42 | 172.5(3) | Si7 | C79 | C83 | C82 | -172.4(3) | |
| Si2 | C40 | C44 | Fe4 | 128.5(3) | Si7 | C92 | C93 | Fe8 | -128.6(3) | |
| Si2 | C40 | C44 | C43 | -172.6(3) | Si7 | C92 | C93 | C94 | 172.7(3) | |
| Si3 | C3 | C4 | Fe1 | 117.7(3) | Si7 | C92 | C96 | Fe8 | 127.9(3) | |
| Si3 | C3 | C4 | C5 | 176.9(3) | Si7 | C92 | C96 | C95 | -172.6(3) | |
| Si4 | C29 | C30 | Fe3 | 120.5(3) | Si8 | C81 | C82 | Fe7 | -126.3(3) | |
| Si4 | C29 | C30 | C31 | 179.8(3) | Si8 | C81 | C82 | C83 | 174.4(3) | |
| O1 | Si1 | O2 | Zn1 | 21.0(2) | O4 | Si6 | O5 | Zn2 | -19.3(2) | |
| O1 | Si1 | C1 | Fe1 | -110.4(2) | O4 | Si6 | C53 | Fe5 | 110.8(2) | |
| O1 | Si1 | C1 | C2 | 157.0(3) | O4 | Si6 | C53 | C54 | -156.1(3) | |
| O1 | Si1 | C1 | C5 | -15.8(3) | O4 | Si6 | C53 | C57 | 17.3(3) | |
| O1 | Si1 | C14 | Fe2 | -64.5(3) | O4 | Si6 | C66 | Fe6 | 60.0(3) | |
| O1 | Si1 | C14 | C15 | -158.8(3) | O4 | Si6 | C66 | C67 | 154.1(3) | |
| O1 | Si1 | C14 | C18 | 30.6(4) | O4 | Si6 | C66 | C70 | -34.3(3) | |
| O1 | Si2 | O3 | Zn1 | 19.5(2) | O4 | Si7 | O6 | Zn2 | -18.6(2) | |
| O1 | Si2 | C27 | Fe3 | -109.4(2) | O4 | Si7 | C79 | Fe7 | 117.6(2) | |
| O1 | Si2 | C27 | C28 | 156.6(3) | O4 | Si7 | C79 | C80 | -149.2(3) | |
| O1 | Si2 | C27 | C31 | -16.3(3) | O4 | Si7 | C79 | C83 | 22.7(3) | |
| O1 | Si2 | C40 | Fe4 | -59.1(3) | O4 | Si7 | C92 | Fe8 | 65.0(3) | |
| O1 | Si2 | C40 | C41 | 35.5(4) | O4 | Si7 | C92 | C93 | 159.1(3) | |
| O1 | Si2 | C40 | C44 | -152.5(3) | O4 | Si7 | C92 | C96 | -29.2(4) | |
| O2 | Si1 | O1 | Si2 | -12.1(3) | O5 | Si6 | O4 | Si7 | 7.7(3) | |
| O2 | Si1 | C1 | Fe1 | 129.9(2) | O5 | Si6 | C53 | Fe5 | -129.5(2) | |
| O2 | Si1 | C1 | C2 | 37.3(3) | O5 | Si6 | C53 | C54 | -36.4(3) | |
| O2 | Si1 | C1 | C5 | -135.5(3) | O5 | Si6 | C53 | C57 | 137.0(3) | |
| O2 | Si1 | C14 | Fe2 | 61.1(3) | O5 | Si6 | C66 | Fe6 | -65.7(3) | |
| O2 | Si1 | C14 | C15 | -33.2(4) | O5 | Si6 | C66 | C67 | 28.4(3) | |
| O2 | Si1 | C14 | C18 | 156.2(3) | O5 | Si6 | C66 | C70 | -160.1(3) | |
| O3 | Si2 | O1 | Si1 | -7.5(3) | O6 | Si7 | O4 | Si6 | 10.5(3) | |
| O3 | Si2 | C27 | Fe3 | 129.9(2) | O6 | Si7 | C79 | Fe7 | -122.2(3) | |
| O3 | Si2 | C27 | C28 | 35.9(3) | O6 | Si7 | C79 | C80 | -29.0(3) | |
| O3 | Si2 | C27 | C31 | -137.0(3) | O6 | Si7 | C79 | C83 | 142.9(3) | |
| O3 | Si2 | C40 | Fe4 | 66.7(3) | O6 | Si7 | C92 | Fe8 | -61.0(3) | |
| O3 | Si2 | C40 | C41 | 161.3(3) | O6 | Si7 | C92 | C93 | 33.1(3) | |
| O3 | Si2 | C40 | C44 | -26.7(4) | O6 | Si7 | C92 | C96 | -155.2(3) | |
| C1 | Si1 | O1 | Si2 | -127.8(2) | C53 | Si6 | O4 | Si7 | 123.0(2) | |
| C1 | Si1 | O2 | Zn1 | 136.78(18) | C53 | Si6 | O5 | Zn2 | -134.16(17) | |
| C1 | Si1 | C14 | Fe2 | 179.1(2) | C53 | Si6 | C66 | Fe6 | 175.8(2) | |
| C1 | Si1 | C14 | C15 | 84.8(4) | C53 | Si6 | C66 | C67 | -90.1(3) | |
| C1 | Si1 | C14 | C18 | -85.8(4) | C53 | Si6 | C66 | C70 | 81.4(3) | |
| C1 | C2 | C3 | Fe1 | -59.7(2) | C53 | C54 | C55 | Fe5 | 59.8(2) | |
| C1 | C2 | C3 | Si3 | -176.9(3) | C53 | C54 | C55 | Si5 | 178.8(3) | |
| C1 | C2 | C3 | C4 | -0.3(4) | C53 | C54 | C55 | C56 | 0.7(4) | |
| C1 | C2 | C11 | N1 | -68.9(4) | C53 | C54 | C63 | N3 | 68.0(4) | |
| C2 | C1 | C5 | Fe1 | 58.0(2) | C54 | C53 | C57 | Fe5 | -58.0(2) | |
| C2 | C1 | C5 | C4 | -0.5(4) | C54 | C53 | C57 | C56 | 0.6(4) | |
| C2 | C3 | C4 | Fe1 | -59.2(2) | C54 | C55 | C56 | Fe5 | 58.8(2) | |
| C2 | C3 | C4 | C5 | 0.0(4) | C54 | C55 | C56 | C57 | -0.3(4) | |
| C3 | C2 | C11 | N1 | 108.2(4) | C55 | C54 | C63 | N3 | -109.2(4) | |
| C3 | C4 | C5 | Fe1 | -59.1(2) | C55 | C56 | C57 | Fe5 | 59.1(2) | |
| C3 | C4 | C5 | C1 | 0.3(4) | C55 | C56 | C57 | C53 | -0.2(4) | |
| C5 | C1 | C2 | Fe1 | -58.5(2) | C57 | C53 | C54 | Fe5 | 58.6(2) | |
| C5 | C1 | C2 | C3 | 0.5(4) | C57 | C53 | C54 | C55 | -0.8(4) | |
| C5 | C1 | C2 | C11 | 178.0(3) | C57 | C53 | C54 | C63 | -178.5(3) | |
| C6 | C7 | C8 | Fe1 | 61.5(4) | C58 | C59 | C60 | Fe5 | -59.8(3) | |
| C6 | C7 | C8 | C9 | -0.9(5) | C58 | C59 | C60 | C61 | -0.6(4) | |
| C7 | C6 | C10 | Fe1 | -59.0(4) | C59 | C58 | C62 | Fe5 | 59.2(3) | |
| C7 | C6 | C10 | C9 | -1.0(6) | C59 | C58 | C62 | C61 | -0.3(4) | |
| C7 | C8 | C9 | Fe1 | 62.4(3) | C59 | C60 | C61 | Fe5 | -59.2(3) | |
| C7 | C8 | C9 | C10 | 0.3(5) | C59 | C60 | C61 | C62 | 0.4(4) | |
| C8 | C9 | C10 | Fe1 | 59.5(3) | C60 | C61 | C62 | Fe5 | -59.7(3) | |
| C8 | C9 | C10 | C6 | 0.4(6) | C60 | C61 | C62 | C58 | 0.0(4) | |
| C10 | C6 | C7 | Fe1 | 59.8(4) | C62 | C58 | C59 | Fe5 | -59.1(3) | |
| C10 | C6 | C7 | C8 | 1.2(6) | C62 | C58 | C59 | C60 | 0.6(4) | |
| C11 | C2 | C3 | Fe1 | 122.9(3) | C63 | C54 | C55 | Fe5 | -122.6(3) | |
| C11 | C2 | C3 | Si3 | 5.7(5) | C63 | C54 | C55 | Si5 | -3.6(5) | |
| C11 | C2 | C3 | C4 | -177.7(3) | C63 | C54 | C55 | C56 | 178.2(3) | |
| C12 | N1 | C11 | C2 | -61.3(4) | C64 | N3 | C63 | C54 | 62.8(4) | |
| C13 | N1 | C11 | C2 | 173.3(3) | C65 | N3 | C63 | C54 | -172.5(3) | |
| C14 | Si1 | O1 | Si2 | 113.6(2) | C66 | Si6 | O4 | Si7 | -117.8(2) | |
| C14 | Si1 | O2 | Zn1 | -103.2(2) | C66 | Si6 | O5 | Zn2 | 104.59(18) | |
| C14 | Si1 | C1 | Fe1 | 8.2(3) | C66 | Si6 | C53 | Fe5 | -7.3(3) | |
| C14 | Si1 | C1 | C2 | -84.4(3) | C66 | Si6 | C53 | C54 | 85.8(3) | |
| C14 | Si1 | C1 | C5 | 102.8(3) | C66 | Si6 | C53 | C57 | -100.9(3) | |
| C14 | C15 | C16 | Fe2 | -59.6(3) | C66 | C67 | C68 | Fe6 | 59.4(2) | |
| C14 | C15 | C16 | C17 | -0.4(5) | C66 | C67 | C68 | C69 | 0.4(4) | |
| C15 | C14 | C18 | Fe2 | 58.1(3) | C67 | C66 | C70 | Fe6 | -58.6(2) | |
| C15 | C14 | C18 | C17 | -0.7(4) | C67 | C66 | C70 | C69 | 0.6(4) | |
| C15 | C16 | C17 | Fe2 | -59.1(3) | C67 | C68 | C69 | Fe6 | 59.0(2) | |
| C15 | C16 | C17 | C18 | -0.1(5) | C67 | C68 | C69 | C70 | 0.0(4) | |
| C16 | C17 | C18 | Fe2 | -58.9(3) | C68 | C69 | C70 | Fe6 | 59.2(3) | |
| C16 | C17 | C18 | C14 | 0.5(5) | C68 | C69 | C70 | C66 | -0.4(4) | |
| C18 | C14 | C15 | Fe2 | -58.1(3) | C70 | C66 | C67 | Fe6 | 58.4(2) | |
| C18 | C14 | C15 | C16 | 0.7(5) | C70 | C66 | C67 | C68 | -0.6(4) | |
| C19 | C20 | C21 | Fe2 | 59.2(3) | C71 | C72 | C73 | Fe6 | -59.2(3) | |
| C19 | C20 | C21 | C22 | -0.2(5) | C71 | C72 | C73 | C74 | 0.0(5) | |
| C20 | C19 | C23 | Fe2 | -59.5(3) | C72 | C71 | C75 | Fe6 | 59.5(3) | |
| C20 | C19 | C23 | C22 | -0.3(5) | C72 | C71 | C75 | C74 | 0.3(5) | |
| C20 | C21 | C22 | Fe2 | 59.4(3) | C72 | C73 | C74 | Fe6 | -59.3(3) | |
| C20 | C21 | C22 | C23 | 0.0(5) | C72 | C73 | C74 | C75 | 0.2(4) | |
| C21 | C22 | C23 | Fe2 | 59.4(3) | C73 | C74 | C75 | Fe6 | -59.6(3) | |
| C21 | C22 | C23 | C19 | 0.2(5) | C73 | C74 | C75 | C71 | -0.3(4) | |
| C23 | C19 | C20 | Fe2 | 59.5(3) | C75 | C71 | C72 | Fe6 | -59.6(3) | |
| C23 | C19 | C20 | C21 | 0.4(5) | C75 | C71 | C72 | C73 | -0.2(5) | |
| C24 | Si3 | C3 | Fe1 | 67.3(4) | C76 | Si5 | C55 | Fe5 | 46.9(3) | |
| C24 | Si3 | C3 | C2 | 157.6(4) | C76 | Si5 | C55 | C54 | -44.9(4) | |
| C24 | Si3 | C3 | C4 | -18.5(4) | C76 | Si5 | C55 | C56 | 133.0(3) | |
| C25 | Si3 | C3 | Fe1 | -175.1(3) | C77 | Si5 | C55 | Fe5 | -74.8(3) | |
| C25 | Si3 | C3 | C2 | -84.7(4) | C77 | Si5 | C55 | C54 | -166.6(3) | |
| C25 | Si3 | C3 | C4 | 99.2(4) | C77 | Si5 | C55 | C56 | 11.3(3) | |
| C26 | Si3 | C3 | Fe1 | -52.1(5) | C78 | Si5 | C55 | Fe5 | 169.3(3) | |
| C26 | Si3 | C3 | C2 | 38.2(6) | C78 | Si5 | C55 | C54 | 77.5(4) | |
| C26 | Si3 | C3 | C4 | -137.9(5) | C78 | Si5 | C55 | C56 | -104.6(3) | |
| C27 | Si2 | O1 | Si1 | -123.8(2) | C79 | Si7 | O4 | Si6 | 126.2(2) | |
| C27 | Si2 | O3 | Zn1 | 135.02(18) | C79 | Si7 | O6 | Zn2 | -133.66(18) | |
| C27 | Si2 | C40 | Fe4 | -174.6(2) | C79 | Si7 | C92 | Fe8 | 179.7(2) | |
| C27 | Si2 | C40 | C41 | -80.0(4) | C79 | Si7 | C92 | C93 | -86.1(3) | |
| C27 | Si2 | C40 | C44 | 92.0(3) | C79 | Si7 | C92 | C96 | 85.6(3) | |
| C27 | C28 | C29 | Fe3 | -59.9(2) | C79 | C80 | C81 | Fe7 | 60.5(2) | |
| C27 | C28 | C29 | Si4 | -179.9(3) | C79 | C80 | C81 | Si8 | -172.9(3) | |
| C27 | C28 | C29 | C30 | -0.4(4) | C79 | C80 | C81 | C82 | 1.9(4) | |
| C27 | C28 | C37 | N2 | -66.2(4) | C79 | C80 | C89 | N4 | 70.9(4) | |
| C28 | C27 | C31 | Fe3 | 57.9(2) | C80 | C79 | C83 | Fe7 | -57.5(2) | |
| C28 | C27 | C31 | C30 | -0.3(4) | C80 | C79 | C83 | C82 | 0.9(4) | |
| C28 | C29 | C30 | Fe3 | -59.2(2) | C80 | C81 | C82 | Fe7 | 58.0(3) | |
| C28 | C29 | C30 | C31 | 0.2(4) | C80 | C81 | C82 | C83 | -1.4(4) | |
| C29 | C28 | C37 | N2 | 115.0(4) | C81 | C80 | C89 | N4 | -113.3(4) | |
| C29 | C30 | C31 | Fe3 | -58.8(3) | C81 | C82 | C83 | Fe7 | 59.5(3) | |
| C29 | C30 | C31 | C27 | 0.1(4) | C81 | C82 | C83 | C79 | 0.3(5) | |
| C31 | C27 | C28 | Fe3 | -58.9(2) | C83 | C79 | C80 | Fe7 | 58.9(2) | |
| C31 | C27 | C28 | C29 | 0.4(4) | C83 | C79 | C80 | C81 | -1.8(4) | |
| C31 | C27 | C28 | C37 | -178.6(3) | C83 | C79 | C80 | C89 | 174.6(3) | |
| C32 | C33 | C34 | Fe3 | 60.0(3) | C84 | C85 | C86 | Fe7 | -60.2(3) | |
| C32 | C33 | C34 | C35 | 0.3(5) | C84 | C85 | C86 | C87 | -0.6(5) | |
| C33 | C32 | C36 | Fe3 | -59.0(3) | C85 | C84 | C88 | Fe7 | 58.8(3) | |
| C33 | C32 | C36 | C35 | 0.3(5) | C85 | C84 | C88 | C87 | -1.6(5) | |
| C33 | C34 | C35 | Fe3 | 59.2(3) | C85 | C86 | C87 | Fe7 | -59.6(3) | |
| C33 | C34 | C35 | C36 | -0.2(5) | C85 | C86 | C87 | C88 | -0.4(5) | |
| C34 | C35 | C36 | Fe3 | 59.1(3) | C86 | C87 | C88 | Fe7 | -58.9(3) | |
| C34 | C35 | C36 | C32 | -0.1(5) | C86 | C87 | C88 | C84 | 1.2(5) | |
| C36 | C32 | C33 | Fe3 | 59.7(3) | C88 | C84 | C85 | Fe7 | -58.6(3) | |
| C36 | C32 | C33 | C34 | -0.4(5) | C88 | C84 | C85 | C86 | 1.4(5) | |
| C37 | C28 | C29 | Fe3 | 119.0(4) | C89 | C80 | C81 | Fe7 | -115.7(4) | |
| C37 | C28 | C29 | Si4 | -1.0(6) | C89 | C80 | C81 | Si8 | 10.9(6) | |
| C37 | C28 | C29 | C30 | 178.6(3) | C89 | C80 | C81 | C82 | -174.3(4) | |
| C38 | N2 | C37 | C28 | 170.6(3) | C90 | N4 | C89 | C80 | 64.5(4) | |
| C39 | N2 | C37 | C28 | -64.5(4) | C91 | N4 | C89 | C80 | -170.0(3) | |
| C40 | Si2 | O1 | Si1 | 117.4(2) | C92 | Si7 | O4 | Si6 | -115.5(2) | |
| C40 | Si2 | O3 | Zn1 | -103.9(2) | C92 | Si7 | O6 | Zn2 | 104.66(19) | |
| C40 | Si2 | C27 | Fe3 | 8.3(3) | C92 | Si7 | C79 | Fe7 | 1.0(3) | |
| C40 | Si2 | C27 | C28 | -85.7(3) | C92 | Si7 | C79 | C80 | 94.2(3) | |
| C40 | Si2 | C27 | C31 | 101.4(3) | C92 | Si7 | C79 | C83 | -93.9(3) | |
| C40 | C41 | C42 | Fe4 | 60.2(3) | C92 | C93 | C94 | Fe8 | 59.0(3) | |
| C40 | C41 | C42 | C43 | 0.3(5) | C92 | C93 | C94 | C95 | 0.5(4) | |
| C41 | C40 | C44 | Fe4 | -58.1(3) | C93 | C92 | C96 | Fe8 | -59.1(2) | |
| C41 | C40 | C44 | C43 | 0.8(4) | C93 | C92 | C96 | C95 | 0.4(4) | |
| C41 | C42 | C43 | Fe4 | 59.4(3) | C93 | C94 | C95 | Fe8 | 59.0(3) | |
| C41 | C42 | C43 | C44 | 0.2(5) | C93 | C94 | C95 | C96 | -0.2(4) | |
| C42 | C43 | C44 | Fe4 | 58.8(3) | C94 | C95 | C96 | Fe8 | 60.0(3) | |
| C42 | C43 | C44 | C40 | -0.6(5) | C94 | C95 | C96 | C92 | -0.1(4) | |
| C44 | C40 | C41 | Fe4 | 58.5(3) | C96 | C92 | C93 | Fe8 | 58.2(2) | |
| C44 | C40 | C41 | C42 | -0.7(4) | C96 | C92 | C93 | C94 | -0.5(4) | |
| C45 | C46 | C47 | Fe4 | -59.4(3) | C97 | C98 | C99 | Fe8 | -58.9(3) | |
| C45 | C46 | C47 | C48 | -0.7(5) | C97 | C98 | C99 | C100 | 0.4(4) | |
| C46 | C45 | C49 | Fe4 | 59.2(3) | C98 | C97 | C101 | Fe8 | 59.7(3) | |
| C46 | C45 | C49 | C48 | 0.3(5) | C98 | C97 | C101 | C100 | 0.3(4) | |
| C46 | C47 | C48 | Fe4 | -58.8(3) | C98 | C99 | C100 | Fe8 | -59.2(3) | |
| C46 | C47 | C48 | C49 | 0.9(5) | C98 | C99 | C100 | C101 | -0.1(4) | |
| C47 | C48 | C49 | Fe4 | -59.9(3) | C99 | C100 | C101 | Fe8 | -59.3(3) | |
| C47 | C48 | C49 | C45 | -0.8(5) | C99 | C100 | C101 | C97 | -0.1(4) | |
| C49 | C45 | C46 | Fe4 | -59.3(3) | C101 | C97 | C98 | Fe8 | -59.4(3) | |
| C49 | C45 | C46 | C47 | 0.2(5) | C101 | C97 | C98 | C99 | -0.4(4) | |
| C50 | Si4 | C29 | Fe3 | -39.8(3) | C102 | Si8 | C81 | Fe7 | -141.7(3) | |
| C50 | Si4 | C29 | C28 | 53.1(4) | C102 | Si8 | C81 | C80 | 119.5(4) | |
| C50 | Si4 | C29 | C30 | -126.4(3) | C102 | Si8 | C81 | C82 | -54.8(4) | |
| C51 | Si4 | C29 | Fe3 | -159.9(3) | C103 | Si8 | C81 | Fe7 | -22.6(4) | |
| C51 | Si4 | C29 | C28 | -67.0(4) | C103 | Si8 | C81 | C80 | -121.4(5) | |
| C51 | Si4 | C29 | C30 | 113.5(4) | C103 | Si8 | C81 | C82 | 64.4(4) | |
| C52 | Si4 | C29 | Fe3 | 80.1(3) | C104 | Si8 | C81 | Fe7 | 99.4(4) | |
| C52 | Si4 | C29 | C28 | 173.0(4) | C104 | Si8 | C81 | C80 | 0.6(5) | |
| C52 | Si4 | C29 | C30 | -6.5(4) | C104 | Si8 | C81 | C82 | -173.6(4) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H1 | -1880(20) | 7720(30) | 7957(17) | 33(13) |
| H2 | 1980(30) | 8180(30) | 6759(15) | 31(12) |
| H4 | -858 | 5514 | 9947 | 28 |
| H5 | 307 | 5630 | 9141 | 25 |
| H6 | -2291 | 5032 | 8199 | 70 |
| H7 | -3469 | 4954 | 8943 | 74 |
| H8 | -2462 | 4227 | 9860 | 107 |
| H9 | -628 | 3898 | 9511 | 55 |
| H10 | -693 | 4413 | 8525 | 58 |
| H11A | -3415 | 6912 | 8595 | 22 |
| H11B | -2807 | 6712 | 8111 | 22 |
| H12A | -3142 | 8153 | 8731 | 38 |
| H12B | -2245 | 8610 | 8397 | 38 |
| H12C | -1989 | 7790 | 8856 | 38 |
| H13A | -3939 | 8192 | 7870 | 45 |
| H13B | -3220 | 7963 | 7432 | 45 |
| H13C | -3081 | 8715 | 7561 | 45 |
| H15 | -2172 | 6480 | 7195 | 35 |
| H16 | -2195 | 5324 | 6909 | 44 |
| H17 | -552 | 4466 | 7229 | 42 |
| H18 | 482 | 5086 | 7707 | 32 |
| H19 | 627 | 7186 | 6517 | 42 |
| H20 | -1049 | 7385 | 6039 | 44 |
| H21 | -1181 | 6237 | 5761 | 46 |
| H22 | 429 | 5334 | 6064 | 44 |
| H23 | 1548 | 5926 | 6528 | 42 |
| H24A | -2909 | 4887 | 10454 | 134 |
| H24B | -3353 | 5434 | 10780 | 134 |
| H24C | -2177 | 5383 | 10622 | 134 |
| H25A | -2688 | 7157 | 10105 | 81 |
| H25B | -3827 | 7002 | 10292 | 81 |
| H25C | -3585 | 7469 | 9668 | 81 |
| H26A | -4533 | 6444 | 9250 | 169 |
| H26B | -4886 | 6010 | 9861 | 169 |
| H26C | -4270 | 5541 | 9520 | 169 |
| H30 | 3632 | 5248 | 7020 | 25 |
| H31 | 2361 | 5493 | 7697 | 24 |
| H32 | 4511 | 7050 | 8128 | 44 |
| H33 | 5757 | 6932 | 7391 | 42 |
| H34 | 6025 | 5545 | 7467 | 42 |
| H35 | 4925 | 4808 | 8249 | 47 |
| H36 | 3995 | 5755 | 8649 | 45 |
| H37A | 4015 | 7928 | 6474 | 27 |
| H37B | 3638 | 7968 | 7053 | 27 |
| H38A | 2775 | 9213 | 6712 | 50 |
| H38B | 1964 | 9456 | 6231 | 50 |
| H38C | 3143 | 9313 | 6103 | 50 |
| H39A | 2726 | 8414 | 5684 | 44 |
| H39B | 1554 | 8475 | 5850 | 44 |
| H39C | 2227 | 7665 | 6042 | 44 |
| H41 | 2320 | 6243 | 8981 | 32 |
| H42 | 3355 | 6839 | 9482 | 38 |
| H43 | 3583 | 8177 | 8861 | 36 |
| H44 | 2680 | 8420 | 7970 | 28 |
| H45 | -208 | 7856 | 8560 | 34 |
| H46 | 253 | 6854 | 9482 | 35 |
| H47 | 1306 | 7436 | 9992 | 34 |
| H48 | 1520 | 8785 | 9372 | 30 |
| H49 | 565 | 9053 | 8493 | 31 |
| H50A | 5713 | 7428 | 6284 | 66 |
| H50B | 6350 | 7002 | 5922 | 66 |
| H50C | 6312 | 6602 | 6570 | 66 |
| H51A | 3532 | 6896 | 5495 | 87 |
| H51B | 4633 | 6960 | 5221 | 87 |
| H51C | 4141 | 7591 | 5466 | 87 |
| H52A | 5491 | 5190 | 6571 | 65 |
| H52B | 5748 | 5503 | 5934 | 65 |
| H52C | 4646 | 5261 | 6134 | 65 |
| H1WA | 584 | 10192 | 6459 | 230 |
| H1WB | 522 | 10960 | 6100 | 230 |
| H6LA | 2795 | 11660 | 4592 | 491 |
| H6LB | 3815 | 11088 | 4739 | 491 |
| H6LC | 3190 | 11189 | 4205 | 491 |
| H4LA | 1490 | 11329 | 5069 | 303 |
| H4LB | 992 | 10631 | 5007 | 303 |
| H4LC | 1587 | 10521 | 5553 | 303 |
| H4LD | 3679 | 10814 | 3670 | 150 |
| H4LE | 4136 | 11612 | 3500 | 150 |
| H4LF | 4862 | 10854 | 3541 | 150 |
| H6LD | 3261 | 10296 | 4495 | 138 |
| H6LE | 4159 | 9980 | 4932 | 138 |
| H6LF | 3424 | 10727 | 4910 | 138 |
| H2WA | 881 | 11480 | 6286 | 147 |
| H2WB | 1601 | 11613 | 5855 | 147 |
| H3 | 2690(20) | 870(30) | 7701(18) | 33(13) |
| H4A | 6460(30) | 1140(30) | 6491(16) | 38(14) |
| H1LA | -2656 | 3174 | 9180 | 158 |
| H1LB | -2675 | 2513 | 8931 | 158 |
| H1LC | -3335 | 2495 | 9460 | 158 |
| H3LA | -4244 | 3771 | 7946 | 164 |
| H3LB | -3338 | 3095 | 8067 | 164 |
| H3LC | -3144 | 3900 | 8098 | 164 |
| H56 | 3228 | 1953 | 9341 | 21 |
| H57 | 4294 | 2361 | 8490 | 19 |
| H58 | 1455 | 3605 | 7394 | 32 |
| H59 | 241 | 3143 | 8188 | 32 |
| H60 | 975 | 3316 | 9011 | 37 |
| H61 | 2645 | 3859 | 8730 | 41 |
| H62 | 2940 | 4038 | 7734 | 37 |
| H63A | 1392 | 1835 | 7664 | 20 |
| H63B | 948 | 1293 | 8225 | 20 |
| H64A | 2689 | 216 | 8646 | 33 |
| H64B | 2702 | -345 | 8306 | 33 |
| H64C | 1670 | -113 | 8576 | 33 |
| H65A | 781 | 394 | 7693 | 40 |
| H65B | 1788 | 74 | 7449 | 40 |
| H65C | 1334 | 946 | 7177 | 40 |
| H67 | 1932 | 2705 | 6555 | 22 |
| H68 | 1484 | 4117 | 6034 | 26 |
| H69 | 2792 | 4835 | 6264 | 25 |
| H70 | 4049 | 3871 | 6926 | 21 |
| H71 | 4929 | 2410 | 6066 | 48 |
| H72 | 3330 | 2554 | 5528 | 44 |
| H73 | 2860 | 3952 | 5015 | 36 |
| H74 | 4160 | 4687 | 5229 | 34 |
| H75 | 5455 | 3720 | 5881 | 42 |
| H76A | -220 | 2188 | 9056 | 45 |
| H76B | -608 | 1412 | 9454 | 45 |
| H76C | -241 | 1485 | 8849 | 45 |
| H77A | 2083 | 1342 | 10162 | 50 |
| H77B | 893 | 1388 | 10287 | 50 |
| H77C | 1373 | 2122 | 9886 | 50 |
| H78A | 1030 | 25 | 9421 | 62 |
| H78B | 987 | 23 | 10033 | 62 |
| H78C | 2052 | 13 | 9726 | 62 |
| H82 | 7423 | 4010 | 6214 | 36 |
| H83 | 6313 | 3367 | 7011 | 30 |
| H84 | 8273 | 1956 | 8030 | 43 |
| H85 | 9174 | 1248 | 7456 | 45 |
| H86 | 10119 | 2171 | 6715 | 40 |
| H87 | 9781 | 3476 | 6812 | 34 |
| H88 | 8595 | 3353 | 7620 | 42 |
| H89A | 8059 | 1109 | 6767 | 33 |
| H89B | 8390 | 1510 | 6147 | 33 |
| H90A | 6553 | 2124 | 5612 | 55 |
| H90B | 6008 | 1426 | 5587 | 55 |
| H90C | 7162 | 1499 | 5397 | 55 |
| H91A | 7875 | 289 | 6038 | 58 |
| H91B | 6726 | 113 | 6171 | 58 |
| H91C | 7478 | 25 | 6655 | 58 |
| H93 | 7525 | 176 | 7888 | 25 |
| H94 | 8307 | -102 | 8814 | 35 |
| H95 | 7506 | 904 | 9195 | 35 |
| H96 | 6247 | 1797 | 8505 | 27 |
| H97 | 4374 | 408 | 8327 | 33 |
| H98 | 5531 | -805 | 8433 | 28 |
| H99 | 6451 | -1201 | 9335 | 28 |
| H100 | 5856 | -246 | 9796 | 32 |
| H101 | 4561 | 755 | 9171 | 36 |
| H10A | 7047 | 3842 | 5021 | 86 |
| H10B | 7975 | 4055 | 4606 | 86 |
| H10C | 7724 | 4480 | 5037 | 86 |
| H10D | 9510 | 4060 | 5740 | 103 |
| H10E | 10045 | 3897 | 5227 | 103 |
| H10F | 10181 | 3265 | 5823 | 103 |
| H10G | 9452 | 2086 | 5459 | 103 |
| H10H | 9400 | 2699 | 4854 | 103 |
| H10I | 8428 | 2277 | 5114 | 103 |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| O2LA | 0.560(8) | C5LA | 0.560(8) | C6LA | 0.560(8) | ||
| H6LA | 0.560(8) | H6LB | 0.560(8) | H6LC | 0.560(8) | ||
| C4LA | 0.560(8) | H4LA | 0.560(8) | H4LB | 0.560(8) | ||
| H4LC | 0.560(8) | O2LB | 0.440(8) | C5LB | 0.440(8) | ||
| C4LB | 0.440(8) | H4LD | 0.440(8) | H4LE | 0.440(8) | ||
| H4LF | 0.440(8) | C6LB | 0.440(8) | H6LD | 0.440(8) | ||
| H6LE | 0.440(8) | H6LF | 0.440(8) |
Experimental
Single crystals of C110H152Br4Fe8N4O10Si8Zn2 [mo_B0163_0m] were []. A suitable crystal was selected and [] on a 'Bruker APEX-II CCD' diffractometer. The crystal was kept at 100 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 [mo_B0163_0m]
Crystal Data for C110H152Br4Fe8N4O10Si8Zn2 (M =2812.25 g/mol): triclinic, space group P-1 (no. 2), a = 13.3015(6) Å, b = 18.8578(8) Å, c = 26.1725(11) Å, α = 69.5990(10)°, β = 87.4910(10)°, γ = 83.102(2)°, V = 6108.7(5) Å3, Z = 2, T = 100 K, μ(MoKα) = 2.746 mm-1, Dcalc = 1.529 g/cm3, 119541 reflections measured (4.538° ≤ 2Θ ≤ 56°), 29463 unique (Rint = 0.0359, Rsigma = 0.0351) which were used in all calculations. The final R1 was 0.0473 (I > 2σ(I)) and wR2 was 0.1251 (all data).
Refinement model description
Number of restraints - 18, number of constraints - unknown.
Details:
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
N1-H1 = N3-H3 = N2-H2
0.98 with sigma of 0.02
N4-H4A
0.98 with sigma of 0.02
C5LA-C4LA
2.59 with sigma of 0.02
C5LB-C6LB
2.59 with sigma of 0.02
C5LA-C6LA ≈ C6LA-C4LA
with sigma of 0.02
C5LA-O2LA ≈ C4LA-O2LA
with sigma of 0.04
C5LB-C4LB ≈ C4LB-C6LB
with sigma of 0.02
C5LB-O2LB ≈ C6LB-O2LB
with sigma of 0.04
3. Restrained planarity
O2LA, C5LA, C6LA, C4LA
with sigma of 0.1
O2LB, C5LB, C4LB, C6LB
with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O2LA ≈ C5LA ≈ C6LA ≈ C4LA: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O2LB ≈ C5LB ≈ C4LB ≈ C6LB: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
O2LA, C5LA, C6LA, C4LA
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
O2LB, C5LB, C4LB, C6LB
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
Sof(O2LB)=Sof(C5LB)=Sof(C4LB)=Sof(H4LD)=Sof(H4LE)=Sof(H4LF)=Sof(C6LB)=
Sof(H6LD)=Sof(H6LE)=Sof(H6LF)=1-FVAR(1)
Sof(O2LA)=Sof(C5LA)=Sof(C6LA)=Sof(H6LA)=Sof(H6LB)=Sof(H6LC)=Sof(C4LA)=
Sof(H4LA)=Sof(H4LB)=Sof(H4LC)=FVAR(1)
7.a Free rotating group:
O1W(H1WA,H1WB), O2LA(C5LA,C6LA,C4LA), O2LB(C5LB,C4LB,C6LB), O2W(H2WA,H2WB)
7.b Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C37(H37A,H37B), C63(H63A,H63B), C89(H89A,H89B)
7.c Me refined with riding coordinates:
C6LA(H6LA,H6LB,H6LC), C4LA(H4LA,H4LB,H4LC), C4LB(H4LD,H4LE,H4LF), C6LB(H6LD,
H6LE,H6LF)
7.d Aromatic/amide H refined with riding coordinates:
C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C30(H30),
C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41),
C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
C75(H75), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
C88(H88), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
C100(H100), C101(H101)
7.e Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C25(H25A,H25B,
H25C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C50(H50A,
H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C1L(H1LA,H1LB,H1LC),
C3L(H3LA,H3LB,H3LC), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C76(H76A,H76B,
H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C90(H90A,H90B,H90C), C91(H91A,
H91B,H91C), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C104(H10G,H10H,H10I)
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.