| Identification code | mo_B0009_0m |
| Empirical formula | C55H74Br2Fe4N2O5Si4Zn2 |
| Formula weight | 1469.48 |
| Temperature/K | 100 |
| Crystal system | triclinic |
| Space group | P-1 |
| a/Å | 15.6617(9) |
| b/Å | 16.0370(10) |
| c/Å | 25.3913(15) |
| α/° | 84.162(2) |
| β/° | 81.2451(19) |
| γ/° | 78.6115(19) |
| Volume/Å3 | 6162.1(6) |
| Z | 4 |
| ρcalcg/cm3 | 1.584 |
| μ/mm‑1 | 3.103 |
| F(000) | 2992.0 |
| Crystal size/mm3 | 0.423 × 0.352 × 0.216 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.28 to 57.544 |
| Index ranges | -21 ≤ h ≤ 21, -21 ≤ k ≤ 21, -34 ≤ l ≤ 34 |
| Reflections collected | 318170 |
| Independent reflections | 32013 [Rint = 0.1341, Rsigma = 0.0853] |
| Data/restraints/parameters | 32013/120/1382 |
| Goodness-of-fit on F2 | 1.040 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0624, wR2 = 0.1197 |
| Final R indexes [all data] | R1 = 0.1203, wR2 = 0.1396 |
| Largest diff. peak/hole / e Å-3 | 2.56/-2.30 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Br1 | 5857.2(4) | 12870.4(3) | 2267.7(3) | 29.47(14) |
| Br2 | 6127.0(4) | 10438.4(3) | 1863.6(2) | 26.49(13) |
| Zn1 | 6662.7(4) | 11464.7(4) | 2256.4(2) | 16.67(13) |
| Zn2 | 8266.0(4) | 11047.1(4) | 2748.5(2) | 14.63(12) |
| Fe1 | 7449.4(5) | 11795.9(5) | 4670.5(3) | 21.65(17) |
| Fe2 | 4478.7(5) | 10816.7(6) | 3686.3(3) | 29.4(2) |
| Fe3 | 10714.1(5) | 9846.6(4) | 1368.5(3) | 14.58(15) |
| Fe4 | 7795.2(5) | 12648.1(5) | 520.7(3) | 20.39(17) |
| Si1 | 6546.1(9) | 11374.2(10) | 3580.4(6) | 19.2(3) |
| Si2 | 9690.2(10) | 11712(1) | 4556.6(6) | 21.9(3) |
| Si3 | 8606.7(9) | 11081.1(9) | 1493.2(6) | 14.9(3) |
| Si4 | 11716.5(9) | 9174.9(9) | 2503.8(6) | 18.4(3) |
| O1 | 6996(2) | 11138(2) | 2984.0(14) | 17.1(7) |
| O2 | 6088(2) | 12385(2) | 3572.0(16) | 26.2(9) |
| O3 | 7944(2) | 11379(2) | 2025.8(14) | 17.2(7) |
| O4 | 8286(2) | 10294(2) | 1259.5(15) | 22.8(8) |
| N1 | 8757(3) | 12017(3) | 2985.1(18) | 20.5(10) |
| N2 | 8817(3) | 9786(3) | 2865.5(17) | 17.4(9) |
| C1 | 7453(3) | 11193(3) | 3996(2) | 19.3(11) |
| C2 | 8173(3) | 11657(3) | 3939(2) | 18.0(11) |
| C3 | 8730(3) | 11344(3) | 4353(2) | 18.2(11) |
| C4 | 8338(3) | 10672(3) | 4658(2) | 20.5(11) |
| C5 | 7584(4) | 10582(4) | 4442(2) | 22.7(12) |
| C6 | 6288(4) | 12647(4) | 4766(2) | 32.1(14) |
| C7 | 6985(4) | 13076(4) | 4730(3) | 39.1(16) |
| C8 | 7457(4) | 12751(4) | 5145(3) | 35.5(16) |
| C9 | 7078(5) | 12100(5) | 5447(3) | 41.7(17) |
| C10 | 6319(4) | 12042(4) | 5201(3) | 33.0(15) |
| C11 | 8276(3) | 12354(3) | 3505(2) | 19.5(11) |
| C12 | 9708(3) | 11762(4) | 3028(2) | 24.1(12) |
| C13 | 8646(4) | 12726(4) | 2557(2) | 32.2(14) |
| C14 | 5766(3) | 10664(4) | 3835(2) | 22.8(12) |
| C15 | 5633(4) | 9966(4) | 3560(2) | 29.4(13) |
| C16 | 4975(4) | 9569(5) | 3869(3) | 39.3(16) |
| C17 | 4684(4) | 10004(5) | 4343(3) | 38.2(16) |
| C18 | 5165(4) | 10667(4) | 4322(2) | 32.9(14) |
| C19 | 4183(5) | 11511(7) | 2996(4) | 66(3) |
| C20 | 3655(4) | 10888(6) | 3130(3) | 50(2) |
| C21 | 3163(4) | 11037(6) | 3629(3) | 50(2) |
| C22 | 3395(5) | 11745(6) | 3808(4) | 70(3) |
| C23 | 4015(6) | 12040(6) | 3418(5) | 82(4) |
| C24 | 10759(3) | 11129(4) | 4218(2) | 26.7(13) |
| C25 | 9669(4) | 12880(4) | 4405(3) | 32.0(14) |
| C26 | 9685(4) | 11408(4) | 5291(2) | 32.6(14) |
| C27 | 9704(3) | 10712(3) | 1718(2) | 15.2(10) |
| C28 | 9982(3) | 10004(3) | 2094(2) | 12.8(10) |
| C29 | 10904(3) | 9952(3) | 2143(2) | 14.8(10) |
| C30 | 11174(3) | 10643(3) | 1793(2) | 17.3(11) |
| C31 | 10456(3) | 11096(3) | 1542(2) | 17.3(11) |
| C32 | 10239(4) | 9457(3) | 742(2) | 19.9(11) |
| C33 | 10543(4) | 8742(3) | 1088(2) | 23.2(12) |
| C34 | 11446(4) | 8716(4) | 1111(2) | 25.5(12) |
| C35 | 11706(4) | 9420(4) | 780(2) | 27.0(13) |
| C36 | 10961(4) | 9876(4) | 552(2) | 24.0(12) |
| C37 | 9362(3) | 9438(3) | 2365(2) | 16.8(10) |
| C38 | 8074(4) | 9314(3) | 3016(2) | 27.8(13) |
| C39 | 9359(4) | 9631(4) | 3310(2) | 25.2(12) |
| C40 | 8707(3) | 11969(3) | 978(2) | 19.2(11) |
| C41 | 9001(3) | 11882(4) | 421(2) | 25.4(12) |
| C42 | 9040(4) | 12700(4) | 157(3) | 32.2(14) |
| C43 | 8780(4) | 13300(4) | 544(3) | 34.3(15) |
| C44 | 8575(4) | 12860(4) | 1050(3) | 28.1(13) |
| C45 | 6618(4) | 12253(5) | 750(3) | 34.0(15) |
| C46 | 6953(4) | 12057(5) | 220(2) | 35.9(15) |
| C47 | 7052(4) | 12841(5) | -84(3) | 41.8(18) |
| C48 | 6788(4) | 13501(5) | 256(3) | 47(2) |
| C49 | 6516(4) | 13138(5) | 780(3) | 42.2(18) |
| C50 | 12830(4) | 9142(4) | 2106(2) | 28.4(13) |
| C51 | 11784(4) | 9540(4) | 3172(2) | 31.2(14) |
| C52 | 11456(4) | 8081(3) | 2612(3) | 30.0(14) |
| Br3 | 9105.4(5) | 4645.0(4) | 3151.9(3) | 36.39(16) |
| Br4 | 9378.7(4) | 7089.4(3) | 2857.8(2) | 23.58(12) |
| Zn3 | 8533.9(4) | 6037.5(4) | 2817.2(2) | 14.26(12) |
| Zn4 | 6911.7(4) | 6408.1(3) | 2334.3(2) | 11.69(12) |
| Fe5 | 4509.2(5) | 5557.2(4) | 3672.3(3) | 14.94(15) |
| Fe6 | 7287.8(6) | 6999.9(8) | 4603.9(4) | 44.4(3) |
| Fe7 | 7625.6(5) | 7629.8(5) | 442.4(3) | 16.13(15) |
| Fe8 | 10724.4(5) | 5245.2(5) | 1250.4(3) | 19.26(16) |
| Si5 | 6578.6(9) | 6076.3(9) | 3577.9(5) | 15.4(3) |
| Si6 | 3490.5(9) | 5663.3(9) | 2545.3(6) | 15.9(3) |
| Si7 | 8604.7(9) | 6455.5(9) | 1496.4(5) | 13.2(3) |
| Si8 | 5358.9(9) | 8233.5(9) | 578.4(6) | 18.1(3) |
| O5 | 7245(2) | 6340(2) | 3060.7(13) | 15.8(7) |
| O6 | 6902(3) | 5080(2) | 3791.0(16) | 24.3(8) |
| O7 | 8180(2) | 6153(2) | 2089.8(13) | 14.7(7) |
| O8 | 9036(2) | 7304(2) | 1528.4(15) | 20.2(8) |
| N3 | 6403(3) | 5388(3) | 2174.7(16) | 13.1(8) |
| N4 | 6343(3) | 7647(3) | 2136.9(17) | 16.0(9) |
| C53 | 5490(3) | 6194(3) | 3340.4(19) | 14.5(10) |
| C54 | 5222(3) | 5731(3) | 2950.7(19) | 13.2(10) |
| C55 | 4303(3) | 6015(3) | 2908.1(19) | 15(1) |
| C56 | 4009(3) | 6677(3) | 3278(2) | 16.9(10) |
| C57 | 4712(3) | 6792(3) | 3533(2) | 17.6(11) |
| C58 | 4996(4) | 4794(3) | 4296(2) | 22.6(12) |
| C59 | 4772(4) | 4285(4) | 3930(2) | 25.7(13) |
| C60 | 3863(4) | 4552(4) | 3893(2) | 27.5(13) |
| C61 | 3526(4) | 5226(4) | 4236(2) | 29.2(13) |
| C62 | 4233(4) | 5379(3) | 4479(2) | 24.7(12) |
| C63 | 5866(3) | 5043(3) | 2663.9(19) | 13.3(10) |
| C64 | 7166(3) | 4707(3) | 2006(2) | 22.2(12) |
| C65 | 5862(4) | 5600(3) | 1730.0(19) | 19.9(11) |
| C66 | 6429(4) | 6796(4) | 4120(2) | 22.7(12) |
| C67 | 6505(5) | 7674(4) | 4083(2) | 37.9(16) |
| C68 | 6254(5) | 7998(5) | 4596(3) | 49(2) |
| C69 | 6024(4) | 7329(4) | 4957(2) | 30.5(14) |
| C70 | 6124(4) | 6599(4) | 4672(2) | 26.0(13) |
| C71 | 8499(5) | 6300(9) | 4356(4) | 97(5) |
| C72 | 8562(6) | 7144(10) | 4367(4) | 108(5) |
| C73 | 8259(6) | 7414(11) | 4892(5) | 122(6) |
| C74 | 8042(6) | 6712(10) | 5200(4) | 106(5) |
| C75 | 8190(5) | 6000(9) | 4880(3) | 89(4) |
| C76 | 2415(3) | 5753(4) | 2995(2) | 23.4(12) |
| C77 | 3336(3) | 6389(4) | 1931(2) | 23.7(12) |
| C78 | 3834(4) | 4540(3) | 2356(2) | 25.5(13) |
| C79 | 7684(3) | 6755(3) | 1093.0(19) | 13(1) |
| C80 | 6925(3) | 7449(3) | 1175(2) | 13.9(10) |
| C81 | 6366(3) | 7480(3) | 761.0(19) | 15.1(10) |
| C82 | 6794(3) | 6797(3) | 431(2) | 14.9(10) |
| C83 | 7576(3) | 6367(3) | 628.4(19) | 15.7(10) |
| C84 | 8036(4) | 8775(4) | 424(3) | 33.2(15) |
| C85 | 8770(4) | 8102(4) | 340(2) | 24.0(12) |
| C86 | 8708(4) | 7694(4) | -120(2) | 23.6(12) |
| C87 | 7927(4) | 8133(4) | -327(2) | 30.5(14) |
| C88 | 7520(4) | 8783(4) | 14(3) | 36.4(16) |
| C89 | 6798(3) | 8015(3) | 1622.4(19) | 15.5(10) |
| C90 | 6428(4) | 8156(3) | 2579(2) | 23.9(12) |
| C91 | 5395(3) | 7734(3) | 2099(2) | 20.3(11) |
| C92 | 9396(3) | 5554(3) | 1203(2) | 17.3(11) |
| C93 | 9625(3) | 4718(3) | 1464(2) | 22.2(12) |
| C94 | 10248(4) | 4199(4) | 1108(2) | 29.9(14) |
| C95 | 10415(4) | 4702(4) | 630(2) | 32.0(15) |
| C96 | 9900(3) | 5531(4) | 684(2) | 23.8(12) |
| C97 | 11064(4) | 5968(5) | 1774(3) | 45(2) |
| C98 | 11430(5) | 5095(6) | 1871(3) | 52(2) |
| C99 | 11982(4) | 4843(4) | 1393(3) | 42.5(18) |
| C100 | 11936(4) | 5545(5) | 1032(3) | 39.0(16) |
| C101 | 11380(5) | 6232(4) | 1258(3) | 41.8(17) |
| C102 | 5377(4) | 8246(4) | -156(2) | 27.1(13) |
| C103 | 5277(4) | 9336(4) | 786(3) | 34.3(15) |
| C104 | 4340(4) | 7842(4) | 894(2) | 26.0(12) |
| O9 | 2739(7) | 12698(5) | 1314(6) | 252(8) |
| C106 | 3385(5) | 12254(4) | 1465(3) | 149(5) |
| C107 | 3446(8) | 11310(4) | 1600(5) | 136(5) |
| C105 | 4170(6) | 12613(7) | 1545(5) | 139(5) |
| O10A | 11718(6) | 1767(4) | 2768(4) | 75(3) |
| C109 | 11596(5) | 2527(4) | 2660(3) | 58(3) |
| C108 | 11142(9) | 2937(6) | 2192(4) | 64(4) |
| C110 | 11868(11) | 3128(6) | 2993(6) | 91(6) |
| O10B | 11408(7) | 5721(7) | 4641(4) | 51(3) |
| C1A | 10939(5) | 5810(5) | 4297(3) | 36(3) |
| C1B | 10540(10) | 5092(7) | 4161(6) | 49(5) |
| C1C | 10696(10) | 6652(6) | 3986(5) | 45(4) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Br1 | 26.2(3) | 11.6(3) | 47.7(4) | -5.5(2) | 1.4(3) | 0.3(2) |
| Br2 | 38.1(3) | 15.9(3) | 31.2(3) | -3.6(2) | -13.4(3) | -11.2(2) |
| Zn1 | 13.9(3) | 14.1(3) | 23.0(3) | -6.2(2) | -4.5(2) | -1.0(2) |
| Zn2 | 13.7(3) | 12.7(3) | 18.7(3) | -5.2(2) | -3.5(2) | -2.2(2) |
| Fe1 | 19.1(4) | 27.0(4) | 21.7(4) | -14.7(3) | -0.9(3) | -6.1(3) |
| Fe2 | 21.1(4) | 44.5(5) | 28.0(5) | -13.5(4) | 1.8(3) | -17.6(4) |
| Fe3 | 14.4(3) | 12.3(3) | 16.5(4) | -2.8(3) | 1.0(3) | -2.8(3) |
| Fe4 | 14.1(4) | 24.2(4) | 23.2(4) | 2.9(3) | -7.2(3) | -3.4(3) |
| Si1 | 14.6(7) | 23.4(8) | 22.3(8) | -13.6(6) | -2.2(6) | -4.0(6) |
| Si2 | 20.3(7) | 28.8(8) | 19.9(8) | -6.9(6) | -4.4(6) | -8.7(6) |
| Si3 | 13.9(7) | 13.5(7) | 17.7(7) | -3.9(5) | -4.1(5) | -0.9(5) |
| Si4 | 14.6(7) | 14.4(7) | 24.7(8) | 1.1(6) | -3.4(6) | 0.4(5) |
| O1 | 11.3(17) | 18.6(18) | 22.6(19) | -9.0(15) | -2.6(14) | -1.9(14) |
| O2 | 19(2) | 26(2) | 35(2) | -18.1(18) | -5.1(18) | 0.3(16) |
| O3 | 14.1(17) | 17.7(18) | 20.6(19) | -6.1(15) | -4.4(14) | -0.9(14) |
| O4 | 22(2) | 20.5(19) | 26(2) | -13.5(16) | -0.5(16) | -1.0(16) |
| N1 | 26(2) | 19(2) | 19(2) | -1.0(18) | -5.5(19) | -7.3(19) |
| N2 | 17(2) | 13(2) | 21(2) | -0.5(17) | 1.2(18) | -2.9(17) |
| C1 | 18(3) | 20(3) | 22(3) | -11(2) | 0(2) | -4(2) |
| C2 | 16(3) | 16(3) | 24(3) | -11(2) | -4(2) | 0(2) |
| C3 | 18(3) | 23(3) | 16(3) | -10(2) | -2(2) | -5(2) |
| C4 | 21(3) | 24(3) | 17(3) | -7(2) | -1(2) | -4(2) |
| C5 | 23(3) | 27(3) | 21(3) | -12(2) | 0(2) | -9(2) |
| C6 | 30(3) | 39(4) | 25(3) | -21(3) | 3(3) | 3(3) |
| C7 | 42(4) | 28(3) | 43(4) | -19(3) | 7(3) | 1(3) |
| C8 | 23(3) | 38(4) | 50(4) | -29(3) | -1(3) | -6(3) |
| C9 | 54(4) | 47(4) | 20(3) | -19(3) | -1(3) | 6(3) |
| C10 | 29(3) | 36(4) | 33(4) | -19(3) | 13(3) | -10(3) |
| C11 | 22(3) | 15(3) | 24(3) | -8(2) | -6(2) | -4(2) |
| C12 | 21(3) | 29(3) | 27(3) | -5(2) | -6(2) | -11(2) |
| C13 | 50(4) | 20(3) | 31(3) | 2(2) | -14(3) | -11(3) |
| C14 | 18(3) | 31(3) | 22(3) | -12(2) | 0(2) | -10(2) |
| C15 | 34(3) | 36(3) | 21(3) | -10(3) | -1(3) | -13(3) |
| C16 | 45(4) | 49(4) | 31(4) | -9(3) | -1(3) | -27(3) |
| C17 | 36(4) | 57(4) | 25(3) | -9(3) | 5(3) | -22(3) |
| C18 | 30(3) | 49(4) | 24(3) | -14(3) | 2(3) | -14(3) |
| C19 | 22(4) | 99(8) | 69(6) | 32(6) | -5(4) | -11(4) |
| C20 | 29(4) | 83(6) | 43(4) | -19(4) | -11(3) | -9(4) |
| C21 | 24(3) | 80(6) | 51(5) | -8(4) | -3(3) | -19(4) |
| C22 | 34(4) | 90(7) | 92(7) | -54(6) | -24(5) | 9(4) |
| C23 | 34(5) | 53(6) | 167(12) | 4(7) | -46(6) | -9(4) |
| C24 | 18(3) | 41(4) | 22(3) | -3(3) | -4(2) | -6(2) |
| C25 | 34(3) | 35(3) | 35(4) | -6(3) | -13(3) | -16(3) |
| C26 | 29(3) | 48(4) | 27(3) | -8(3) | -8(3) | -15(3) |
| C27 | 15(2) | 12(2) | 19(3) | -6(2) | -2(2) | -1.7(19) |
| C28 | 12(2) | 7(2) | 19(3) | -4.0(19) | -2.1(19) | 0.1(18) |
| C29 | 15(2) | 12(2) | 18(3) | -3.8(19) | -1(2) | -3.4(19) |
| C30 | 16(2) | 14(2) | 21(3) | -5(2) | 0(2) | -4(2) |
| C31 | 20(3) | 9(2) | 22(3) | -1(2) | -1(2) | -2(2) |
| C32 | 22(3) | 21(3) | 17(3) | -6(2) | 1(2) | -3(2) |
| C33 | 33(3) | 22(3) | 16(3) | -8(2) | 4(2) | -12(2) |
| C34 | 29(3) | 21(3) | 24(3) | -11(2) | 2(2) | 2(2) |
| C35 | 27(3) | 29(3) | 25(3) | -12(2) | 7(2) | -7(2) |
| C36 | 28(3) | 27(3) | 16(3) | -6(2) | 6(2) | -8(2) |
| C37 | 15(2) | 13(2) | 23(3) | -5(2) | 1(2) | -3.6(19) |
| C38 | 22(3) | 19(3) | 39(3) | -4(2) | 12(3) | -6(2) |
| C39 | 31(3) | 23(3) | 17(3) | -1(2) | -1(2) | 5(2) |
| C40 | 13(2) | 22(3) | 23(3) | -5(2) | -6(2) | -1(2) |
| C41 | 15(3) | 33(3) | 25(3) | 0(2) | -2(2) | 1(2) |
| C42 | 15(3) | 49(4) | 32(3) | 10(3) | -8(2) | -9(3) |
| C43 | 35(3) | 26(3) | 47(4) | 16(3) | -23(3) | -14(3) |
| C44 | 27(3) | 26(3) | 36(3) | -1(3) | -16(3) | -9(2) |
| C45 | 20(3) | 55(4) | 30(3) | 9(3) | -10(3) | -13(3) |
| C46 | 33(3) | 56(4) | 28(3) | 0(3) | -9(3) | -27(3) |
| C47 | 22(3) | 77(5) | 30(4) | 15(4) | -14(3) | -20(3) |
| C48 | 23(3) | 48(4) | 60(5) | 30(4) | -10(3) | 3(3) |
| C49 | 15(3) | 61(5) | 41(4) | 3(3) | -2(3) | 10(3) |
| C50 | 17(3) | 30(3) | 37(3) | -1(3) | -5(2) | -1(2) |
| C51 | 23(3) | 40(4) | 29(3) | 1(3) | -8(3) | 1(3) |
| C52 | 24(3) | 18(3) | 45(4) | 6(3) | -5(3) | -1(2) |
| Br3 | 60.0(4) | 14.1(3) | 41.5(4) | 1.5(2) | -31.7(3) | -5.0(3) |
| Br4 | 26.5(3) | 19.1(3) | 29.2(3) | -6.4(2) | -0.9(2) | -13.8(2) |
| Zn3 | 16.8(3) | 14.1(3) | 13.9(3) | 0.4(2) | -4.2(2) | -7.1(2) |
| Zn4 | 13.4(3) | 10.5(3) | 12.5(3) | -0.8(2) | -1.7(2) | -5.4(2) |
| Fe5 | 18.8(4) | 14.6(3) | 12.5(4) | -3.5(3) | 2.4(3) | -8.1(3) |
| Fe6 | 36.0(5) | 90.5(8) | 19.9(5) | -24.6(5) | 5.8(4) | -40.7(6) |
| Fe7 | 15.0(4) | 20.2(4) | 13.9(4) | 4.1(3) | -1.9(3) | -7.7(3) |
| Fe8 | 14.5(4) | 26.1(4) | 17.9(4) | -7.2(3) | -6.4(3) | 0.7(3) |
| Si5 | 20.6(7) | 17.1(7) | 11.7(7) | -0.9(5) | -2.0(6) | -11.6(6) |
| Si6 | 14.1(7) | 16.3(7) | 18.2(7) | -4.4(6) | -0.9(6) | -4.6(5) |
| Si7 | 12.7(6) | 14.5(7) | 12.9(7) | 0.5(5) | -1.7(5) | -5.0(5) |
| Si8 | 16.7(7) | 18.1(7) | 19.6(7) | 3.5(6) | -5.2(6) | -3.5(6) |
| O5 | 18.3(18) | 19.2(18) | 12.6(17) | -1.2(14) | -1.9(14) | -10.4(15) |
| O6 | 28(2) | 24(2) | 26(2) | 6.1(16) | -11.1(17) | -14.4(17) |
| O7 | 14.8(17) | 16.8(17) | 13.3(17) | -0.2(14) | -1.7(14) | -5.1(14) |
| O8 | 20.3(19) | 20.9(19) | 23(2) | 3.6(15) | -6.7(16) | -12.1(15) |
| N3 | 13(2) | 14(2) | 13(2) | -3.4(16) | 2.2(16) | -5.6(16) |
| N4 | 19(2) | 13(2) | 16(2) | -2.3(17) | -0.9(17) | -3.4(17) |
| C53 | 19(2) | 15(2) | 12(2) | -3.1(19) | 3.1(19) | -10(2) |
| C54 | 19(2) | 12(2) | 10(2) | -2.4(18) | 0.7(19) | -8.9(19) |
| C55 | 20(3) | 12(2) | 14(2) | -2.2(19) | 0(2) | -6(2) |
| C56 | 17(3) | 15(2) | 16(3) | -1(2) | 2(2) | -3(2) |
| C57 | 27(3) | 14(2) | 14(2) | -4(2) | 2(2) | -10(2) |
| C58 | 29(3) | 23(3) | 16(3) | 5(2) | -2(2) | -13(2) |
| C59 | 38(3) | 20(3) | 18(3) | -1(2) | 6(2) | -10(2) |
| C60 | 39(3) | 24(3) | 26(3) | 6(2) | -5(3) | -24(3) |
| C61 | 28(3) | 33(3) | 24(3) | 3(3) | 9(2) | -12(3) |
| C62 | 39(3) | 20(3) | 14(3) | -1(2) | 5(2) | -8(2) |
| C63 | 18(2) | 11(2) | 13(2) | -2.0(18) | 0.0(19) | -7.0(19) |
| C64 | 20(3) | 17(3) | 30(3) | -9(2) | 6(2) | -6(2) |
| C65 | 27(3) | 27(3) | 10(2) | -3(2) | -1(2) | -14(2) |
| C66 | 33(3) | 25(3) | 16(3) | -7(2) | -2(2) | -18(2) |
| C67 | 63(5) | 41(4) | 18(3) | -10(3) | 4(3) | -33(3) |
| C68 | 85(6) | 45(4) | 29(4) | -24(3) | 10(4) | -39(4) |
| C69 | 39(4) | 45(4) | 12(3) | -13(3) | 3(2) | -20(3) |
| C70 | 26(3) | 41(3) | 16(3) | -6(2) | 2(2) | -20(3) |
| C71 | 35(5) | 222(14) | 49(6) | -71(7) | -3(4) | -34(7) |
| C72 | 63(6) | 243(15) | 53(6) | -72(8) | 27(5) | -105(9) |
| C73 | 56(6) | 271(19) | 76(8) | -99(10) | 20(5) | -94(9) |
| C74 | 31(5) | 254(17) | 42(5) | -70(8) | -14(4) | -11(7) |
| C75 | 38(5) | 183(12) | 41(5) | -36(6) | -9(4) | 6(6) |
| C76 | 17(3) | 24(3) | 29(3) | -2(2) | 3(2) | -8(2) |
| C77 | 16(3) | 31(3) | 25(3) | 1(2) | -4(2) | -6(2) |
| C78 | 18(3) | 22(3) | 40(4) | -12(3) | -7(2) | -5(2) |
| C79 | 13(2) | 15(2) | 12(2) | 0.2(19) | 0.3(19) | -5.4(19) |
| C80 | 14(2) | 12(2) | 17(3) | 1.9(19) | -2.7(19) | -7.0(19) |
| C81 | 17(2) | 14(2) | 14(2) | 4.0(19) | -1(2) | -6(2) |
| C82 | 13(2) | 19(3) | 14(2) | 0(2) | -2.3(19) | -7(2) |
| C83 | 16(2) | 18(3) | 13(2) | 0(2) | 0(2) | -6(2) |
| C84 | 44(4) | 23(3) | 33(3) | -3(3) | 11(3) | -21(3) |
| C85 | 20(3) | 34(3) | 21(3) | 6(2) | -1(2) | -19(2) |
| C86 | 22(3) | 34(3) | 15(3) | 4(2) | 5(2) | -16(2) |
| C87 | 33(3) | 49(4) | 13(3) | 14(3) | -5(2) | -24(3) |
| C88 | 35(4) | 33(3) | 38(4) | 20(3) | 3(3) | -16(3) |
| C89 | 18(3) | 13(2) | 17(3) | 2.7(19) | -1(2) | -9(2) |
| C90 | 38(3) | 16(3) | 19(3) | -4(2) | -4(2) | -6(2) |
| C91 | 16(3) | 17(3) | 26(3) | 2(2) | 0(2) | -2(2) |
| C92 | 15(2) | 22(3) | 18(3) | -3(2) | -8(2) | -6(2) |
| C93 | 19(3) | 19(3) | 30(3) | -6(2) | -8(2) | -1(2) |
| C94 | 28(3) | 28(3) | 37(4) | -17(3) | -16(3) | 3(2) |
| C95 | 20(3) | 50(4) | 28(3) | -25(3) | -7(2) | 3(3) |
| C96 | 17(3) | 42(3) | 14(3) | -6(2) | -5(2) | -4(2) |
| C97 | 18(3) | 67(5) | 56(5) | -38(4) | -16(3) | 3(3) |
| C98 | 50(4) | 89(6) | 32(4) | 22(4) | -28(3) | -43(5) |
| C99 | 19(3) | 33(4) | 79(6) | -18(4) | -21(3) | 5(3) |
| C100 | 30(3) | 57(5) | 38(4) | -11(3) | -3(3) | -23(3) |
| C101 | 42(4) | 37(4) | 54(5) | -1(3) | -32(4) | -9(3) |
| C102 | 25(3) | 36(3) | 20(3) | 5(2) | -9(2) | -5(3) |
| C103 | 36(4) | 21(3) | 48(4) | 3(3) | -20(3) | -1(3) |
| C104 | 22(3) | 36(3) | 20(3) | 0(2) | -3(2) | -5(2) |
| O9 | 248(12) | 84(7) | 450(20) | -102(9) | -221(13) | 67(7) |
| C106 | 156(10) | 90(7) | 200(14) | -65(7) | -80(9) | 52(6) |
| C107 | 192(13) | 98(7) | 99(9) | -46(6) | -18(9) | 36(7) |
| C105 | 172(11) | 122(10) | 120(11) | -56(8) | -66(9) | 40(7) |
| O10A | 56(6) | 44(5) | 130(9) | 20(5) | -41(6) | -14(4) |
| C109 | 50(7) | 38(5) | 85(8) | 12(5) | -15(6) | -12(5) |
| C108 | 70(9) | 42(7) | 84(9) | 17(6) | -18(7) | -23(6) |
| C110 | 105(14) | 54(8) | 125(12) | 14(7) | -62(11) | -20(8) |
| O10B | 49(7) | 57(7) | 60(7) | -9(5) | -25(6) | -24(6) |
| C1A | 28(7) | 41(6) | 42(7) | -16(5) | -9(5) | -4(5) |
| C1B | 39(9) | 39(7) | 76(12) | -14(7) | -34(9) | -3(6) |
| C1C | 38(9) | 45(7) | 53(9) | -12(6) | -7(7) | -4(6) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Br1 | Zn1 | 2.3566(8) | Zn4 | O5 | 1.979(3) | |
| Br2 | Zn1 | 2.3541(8) | Zn4 | O7 | 1.963(3) | |
| Zn1 | Zn2 | 2.9045(8) | Zn4 | N3 | 2.055(4) | |
| Zn1 | O1 | 1.987(4) | Zn4 | N4 | 2.055(4) | |
| Zn1 | O3 | 1.985(3) | Fe5 | C53 | 2.040(5) | |
| Zn2 | O1 | 1.969(3) | Fe5 | C54 | 2.019(5) | |
| Zn2 | O3 | 1.970(4) | Fe5 | C55 | 2.053(5) | |
| Zn2 | N1 | 2.044(4) | Fe5 | C56 | 2.039(5) | |
| Zn2 | N2 | 2.047(4) | Fe5 | C57 | 2.054(5) | |
| Fe1 | C1 | 2.049(5) | Fe5 | C58 | 2.046(5) | |
| Fe1 | C2 | 2.033(5) | Fe5 | C59 | 2.059(6) | |
| Fe1 | C3 | 2.062(5) | Fe5 | C60 | 2.055(5) | |
| Fe1 | C4 | 2.048(5) | Fe5 | C61 | 2.049(5) | |
| Fe1 | C5 | 2.050(5) | Fe5 | C62 | 2.032(5) | |
| Fe1 | C6 | 2.045(6) | Fe6 | C66 | 2.045(5) | |
| Fe1 | C7 | 2.051(6) | Fe6 | C67 | 2.025(7) | |
| Fe1 | C8 | 2.045(6) | Fe6 | C68 | 2.041(9) | |
| Fe1 | C9 | 2.049(6) | Fe6 | C69 | 2.035(6) | |
| Fe1 | C10 | 2.052(6) | Fe6 | C70 | 2.027(5) | |
| Fe2 | C14 | 2.071(5) | Fe6 | C71 | 2.048(10) | |
| Fe2 | C15 | 2.042(6) | Fe6 | C72 | 2.046(8) | |
| Fe2 | C16 | 2.033(7) | Fe6 | C73 | 2.031(8) | |
| Fe2 | C17 | 2.034(7) | Fe6 | C74 | 2.022(9) | |
| Fe2 | C18 | 2.042(6) | Fe6 | C75 | 2.058(11) | |
| Fe2 | C19 | 2.042(8) | Fe7 | C79 | 2.056(5) | |
| Fe2 | C20 | 2.033(7) | Fe7 | C80 | 2.035(5) | |
| Fe2 | C21 | 2.046(7) | Fe7 | C81 | 2.066(5) | |
| Fe2 | C22 | 2.032(8) | Fe7 | C82 | 2.047(5) | |
| Fe2 | C23 | 2.038(9) | Fe7 | C83 | 2.046(5) | |
| Fe3 | C27 | 2.043(5) | Fe7 | C84 | 2.056(6) | |
| Fe3 | C28 | 2.027(5) | Fe7 | C85 | 2.052(5) | |
| Fe3 | C29 | 2.063(5) | Fe7 | C86 | 2.056(5) | |
| Fe3 | C30 | 2.047(5) | Fe7 | C87 | 2.060(5) | |
| Fe3 | C31 | 2.044(5) | Fe7 | C88 | 2.039(6) | |
| Fe3 | C32 | 2.056(5) | Fe8 | C92 | 2.061(5) | |
| Fe3 | C33 | 2.054(5) | Fe8 | C93 | 2.042(6) | |
| Fe3 | C34 | 2.054(5) | Fe8 | C94 | 2.050(6) | |
| Fe3 | C35 | 2.049(5) | Fe8 | C95 | 2.038(5) | |
| Fe3 | C36 | 2.047(5) | Fe8 | C96 | 2.035(5) | |
| Fe4 | C40 | 2.050(5) | Fe8 | C97 | 2.040(6) | |
| Fe4 | C41 | 2.036(5) | Fe8 | C98 | 2.028(6) | |
| Fe4 | C42 | 2.039(6) | Fe8 | C99 | 2.023(6) | |
| Fe4 | C43 | 2.037(6) | Fe8 | C100 | 2.031(6) | |
| Fe4 | C44 | 2.042(6) | Fe8 | C101 | 2.053(7) | |
| Fe4 | C45 | 2.050(6) | Si5 | O5 | 1.623(4) | |
| Fe4 | C46 | 2.041(6) | Si5 | O6 | 1.640(4) | |
| Fe4 | C47 | 2.028(6) | Si5 | C53 | 1.863(5) | |
| Fe4 | C48 | 2.024(6) | Si5 | C66 | 1.844(5) | |
| Fe4 | C49 | 2.036(6) | Si6 | C55 | 1.879(5) | |
| Si1 | O1 | 1.618(4) | Si6 | C76 | 1.875(5) | |
| Si1 | O2 | 1.638(4) | Si6 | C77 | 1.866(6) | |
| Si1 | C1 | 1.857(6) | Si6 | C78 | 1.865(5) | |
| Si1 | C14 | 1.835(6) | Si7 | O7 | 1.619(3) | |
| Si2 | C3 | 1.878(5) | Si7 | O8 | 1.649(4) | |
| Si2 | C24 | 1.877(6) | Si7 | C79 | 1.853(5) | |
| Si2 | C25 | 1.868(6) | Si7 | C92 | 1.848(5) | |
| Si2 | C26 | 1.877(6) | Si8 | C81 | 1.876(5) | |
| Si3 | O3 | 1.626(4) | Si8 | C102 | 1.860(6) | |
| Si3 | O4 | 1.641(4) | Si8 | C103 | 1.870(6) | |
| Si3 | C27 | 1.860(5) | Si8 | C104 | 1.867(6) | |
| Si3 | C40 | 1.847(6) | N3 | C63 | 1.511(6) | |
| Si4 | C29 | 1.872(5) | N3 | C64 | 1.491(6) | |
| Si4 | C50 | 1.872(6) | N3 | C65 | 1.486(6) | |
| Si4 | C51 | 1.874(6) | N4 | C89 | 1.513(6) | |
| Si4 | C52 | 1.863(6) | N4 | C90 | 1.488(6) | |
| N1 | C11 | 1.510(7) | N4 | C91 | 1.481(6) | |
| N1 | C12 | 1.483(7) | C53 | C54 | 1.451(6) | |
| N1 | C13 | 1.494(7) | C53 | C57 | 1.448(7) | |
| N2 | C37 | 1.510(6) | C54 | C55 | 1.439(7) | |
| N2 | C38 | 1.491(7) | C54 | C63 | 1.505(6) | |
| N2 | C39 | 1.486(7) | C55 | C56 | 1.448(7) | |
| C1 | C2 | 1.451(7) | C56 | C57 | 1.409(7) | |
| C1 | C5 | 1.431(8) | C58 | C59 | 1.421(8) | |
| C2 | C3 | 1.455(7) | C58 | C62 | 1.414(8) | |
| C2 | C11 | 1.502(8) | C59 | C60 | 1.417(8) | |
| C3 | C4 | 1.444(8) | C60 | C61 | 1.425(8) | |
| C4 | C5 | 1.413(7) | C61 | C62 | 1.419(8) | |
| C6 | C7 | 1.388(9) | C66 | C67 | 1.430(8) | |
| C6 | C10 | 1.394(9) | C66 | C70 | 1.433(7) | |
| C7 | C8 | 1.377(10) | C67 | C68 | 1.421(8) | |
| C8 | C9 | 1.406(10) | C68 | C69 | 1.405(9) | |
| C9 | C10 | 1.447(9) | C69 | C70 | 1.409(8) | |
| C14 | C15 | 1.442(8) | C71 | C72 | 1.381(17) | |
| C14 | C18 | 1.436(8) | C71 | C75 | 1.415(14) | |
| C15 | C16 | 1.412(9) | C72 | C73 | 1.424(12) | |
| C16 | C17 | 1.420(9) | C73 | C74 | 1.374(19) | |
| C17 | C18 | 1.414(9) | C74 | C75 | 1.430(16) | |
| C19 | C20 | 1.403(12) | C79 | C80 | 1.464(7) | |
| C19 | C23 | 1.395(14) | C79 | C83 | 1.435(7) | |
| C20 | C21 | 1.395(10) | C80 | C81 | 1.458(7) | |
| C21 | C22 | 1.395(11) | C80 | C89 | 1.491(7) | |
| C22 | C23 | 1.394(14) | C81 | C82 | 1.442(7) | |
| C27 | C28 | 1.449(7) | C82 | C83 | 1.417(7) | |
| C27 | C31 | 1.427(7) | C84 | C85 | 1.420(9) | |
| C28 | C29 | 1.453(7) | C84 | C88 | 1.410(9) | |
| C28 | C37 | 1.502(7) | C85 | C86 | 1.420(8) | |
| C29 | C30 | 1.439(7) | C86 | C87 | 1.431(8) | |
| C30 | C31 | 1.413(7) | C87 | C88 | 1.414(9) | |
| C32 | C33 | 1.423(8) | C92 | C93 | 1.437(7) | |
| C32 | C36 | 1.425(8) | C92 | C96 | 1.428(7) | |
| C33 | C34 | 1.417(8) | C93 | C94 | 1.424(8) | |
| C34 | C35 | 1.426(8) | C94 | C95 | 1.405(9) | |
| C35 | C36 | 1.420(8) | C95 | C96 | 1.421(8) | |
| C40 | C41 | 1.430(8) | C97 | C98 | 1.416(11) | |
| C40 | C44 | 1.430(8) | C97 | C101 | 1.383(10) | |
| C41 | C42 | 1.419(8) | C98 | C99 | 1.423(11) | |
| C42 | C43 | 1.404(9) | C99 | C100 | 1.376(10) | |
| C43 | C44 | 1.426(9) | C100 | C101 | 1.378(10) | |
| C45 | C46 | 1.409(9) | O9 | C106 | 1.2063 | |
| C45 | C49 | 1.406(10) | C106 | C107 | 1.5047 | |
| C46 | C47 | 1.429(9) | C106 | C105 | 1.5046 | |
| C47 | C48 | 1.394(11) | O10A | C109 | 1.2063 | |
| C48 | C49 | 1.433(10) | C109 | C108 | 1.5041 | |
| Br3 | Zn3 | 2.3594(8) | C109 | C110 | 1.5044 | |
| Br4 | Zn3 | 2.3591(8) | O10B | C1A | 1.2058 | |
| Zn3 | Zn4 | 2.9181(8) | C1A | C1B | 1.5049 | |
| Zn3 | O5 | 1.997(3) | C1A | C1C | 1.5044 | |
| Zn3 | O7 | 1.989(3) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Br1 | Zn1 | Zn2 | 118.84(3) | O5 | Zn3 | Zn4 | 42.54(10) | |
| Br2 | Zn1 | Br1 | 119.00(3) | O7 | Zn3 | Br3 | 116.45(10) | |
| Br2 | Zn1 | Zn2 | 122.15(3) | O7 | Zn3 | Br4 | 107.93(10) | |
| O1 | Zn1 | Br1 | 106.80(10) | O7 | Zn3 | Zn4 | 42.05(10) | |
| O1 | Zn1 | Br2 | 116.30(10) | O7 | Zn3 | O5 | 84.55(14) | |
| O1 | Zn1 | Zn2 | 42.52(10) | O5 | Zn4 | Zn3 | 43.03(10) | |
| O3 | Zn1 | Br1 | 114.55(10) | O5 | Zn4 | N3 | 114.61(15) | |
| O3 | Zn1 | Br2 | 110.32(10) | O5 | Zn4 | N4 | 108.55(15) | |
| O3 | Zn1 | Zn2 | 42.55(10) | O7 | Zn4 | Zn3 | 42.74(10) | |
| O3 | Zn1 | O1 | 85.07(14) | O7 | Zn4 | O5 | 85.74(14) | |
| O1 | Zn2 | Zn1 | 43.00(10) | O7 | Zn4 | N3 | 106.77(15) | |
| O1 | Zn2 | O3 | 85.95(14) | O7 | Zn4 | N4 | 113.23(15) | |
| O1 | Zn2 | N1 | 112.51(16) | N3 | Zn4 | Zn3 | 117.40(12) | |
| O1 | Zn2 | N2 | 106.49(16) | N3 | Zn4 | N4 | 122.11(17) | |
| O3 | Zn2 | Zn1 | 42.94(10) | N4 | Zn4 | Zn3 | 120.44(12) | |
| O3 | Zn2 | N1 | 108.13(16) | C53 | Fe5 | C55 | 70.9(2) | |
| O3 | Zn2 | N2 | 113.93(16) | C53 | Fe5 | C57 | 41.4(2) | |
| N1 | Zn2 | Zn1 | 118.60(13) | C53 | Fe5 | C58 | 105.1(2) | |
| N1 | Zn2 | N2 | 123.53(18) | C53 | Fe5 | C59 | 121.5(2) | |
| N2 | Zn2 | Zn1 | 117.82(12) | C53 | Fe5 | C60 | 158.8(2) | |
| C1 | Fe1 | C3 | 70.7(2) | C53 | Fe5 | C61 | 157.4(2) | |
| C1 | Fe1 | C5 | 40.9(2) | C54 | Fe5 | C53 | 41.89(18) | |
| C1 | Fe1 | C7 | 123.0(3) | C54 | Fe5 | C55 | 41.4(2) | |
| C1 | Fe1 | C9 | 157.0(3) | C54 | Fe5 | C56 | 68.6(2) | |
| C1 | Fe1 | C10 | 120.0(2) | C54 | Fe5 | C57 | 69.10(19) | |
| C2 | Fe1 | C1 | 41.7(2) | C54 | Fe5 | C58 | 123.6(2) | |
| C2 | Fe1 | C3 | 41.6(2) | C54 | Fe5 | C59 | 108.8(2) | |
| C2 | Fe1 | C4 | 68.6(2) | C54 | Fe5 | C60 | 124.0(2) | |
| C2 | Fe1 | C5 | 68.5(2) | C54 | Fe5 | C61 | 159.6(2) | |
| C2 | Fe1 | C6 | 120.9(2) | C54 | Fe5 | C62 | 158.8(2) | |
| C2 | Fe1 | C7 | 107.2(2) | C55 | Fe5 | C57 | 69.68(19) | |
| C2 | Fe1 | C8 | 124.2(2) | C55 | Fe5 | C59 | 124.8(2) | |
| C2 | Fe1 | C9 | 160.7(3) | C55 | Fe5 | C60 | 108.8(2) | |
| C2 | Fe1 | C10 | 155.8(2) | C56 | Fe5 | C53 | 69.3(2) | |
| C4 | Fe1 | C1 | 69.1(2) | C56 | Fe5 | C55 | 41.43(19) | |
| C4 | Fe1 | C3 | 41.1(2) | C56 | Fe5 | C57 | 40.3(2) | |
| C4 | Fe1 | C5 | 40.3(2) | C56 | Fe5 | C58 | 155.9(2) | |
| C4 | Fe1 | C7 | 157.9(3) | C56 | Fe5 | C59 | 162.0(2) | |
| C4 | Fe1 | C9 | 108.8(3) | C56 | Fe5 | C60 | 125.3(2) | |
| C4 | Fe1 | C10 | 125.4(2) | C56 | Fe5 | C61 | 107.6(2) | |
| C5 | Fe1 | C3 | 69.2(2) | C57 | Fe5 | C59 | 157.0(2) | |
| C5 | Fe1 | C7 | 160.2(3) | C57 | Fe5 | C60 | 159.6(2) | |
| C5 | Fe1 | C10 | 108.3(2) | C58 | Fe5 | C55 | 160.9(2) | |
| C6 | Fe1 | C1 | 106.4(2) | C58 | Fe5 | C57 | 120.3(2) | |
| C6 | Fe1 | C3 | 156.4(2) | C58 | Fe5 | C59 | 40.5(2) | |
| C6 | Fe1 | C4 | 161.2(2) | C58 | Fe5 | C60 | 67.9(2) | |
| C6 | Fe1 | C5 | 124.7(2) | C58 | Fe5 | C61 | 68.1(2) | |
| C6 | Fe1 | C7 | 39.6(3) | C60 | Fe5 | C59 | 40.3(2) | |
| C6 | Fe1 | C9 | 67.7(3) | C61 | Fe5 | C55 | 122.5(2) | |
| C6 | Fe1 | C10 | 39.8(3) | C61 | Fe5 | C57 | 121.9(2) | |
| C7 | Fe1 | C3 | 121.3(2) | C61 | Fe5 | C59 | 68.2(2) | |
| C7 | Fe1 | C10 | 67.3(3) | C61 | Fe5 | C60 | 40.6(2) | |
| C8 | Fe1 | C1 | 159.7(3) | C62 | Fe5 | C53 | 120.2(2) | |
| C8 | Fe1 | C3 | 108.0(2) | C62 | Fe5 | C55 | 157.5(2) | |
| C8 | Fe1 | C4 | 123.9(2) | C62 | Fe5 | C56 | 120.7(2) | |
| C8 | Fe1 | C5 | 158.9(3) | C62 | Fe5 | C57 | 104.9(2) | |
| C8 | Fe1 | C6 | 66.2(2) | C62 | Fe5 | C58 | 40.6(2) | |
| C8 | Fe1 | C7 | 39.3(3) | C62 | Fe5 | C59 | 68.4(2) | |
| C8 | Fe1 | C9 | 40.2(3) | C62 | Fe5 | C60 | 68.4(2) | |
| C8 | Fe1 | C10 | 67.5(2) | C62 | Fe5 | C61 | 40.7(2) | |
| C9 | Fe1 | C3 | 123.8(3) | C66 | Fe6 | C71 | 108.1(3) | |
| C9 | Fe1 | C5 | 122.8(3) | C66 | Fe6 | C72 | 126.2(3) | |
| C9 | Fe1 | C7 | 67.5(3) | C66 | Fe6 | C75 | 120.4(4) | |
| C9 | Fe1 | C10 | 41.3(3) | C67 | Fe6 | C66 | 41.1(2) | |
| C10 | Fe1 | C3 | 161.7(2) | C67 | Fe6 | C68 | 40.9(2) | |
| C15 | Fe2 | C14 | 41.0(2) | C67 | Fe6 | C69 | 68.4(3) | |
| C15 | Fe2 | C18 | 68.1(2) | C67 | Fe6 | C70 | 68.3(3) | |
| C15 | Fe2 | C19 | 111.4(3) | C67 | Fe6 | C71 | 122.2(3) | |
| C15 | Fe2 | C21 | 144.7(3) | C67 | Fe6 | C72 | 110.0(4) | |
| C16 | Fe2 | C14 | 69.1(2) | C67 | Fe6 | C73 | 125.7(6) | |
| C16 | Fe2 | C15 | 40.6(2) | C67 | Fe6 | C75 | 156.6(3) | |
| C16 | Fe2 | C17 | 40.9(3) | C68 | Fe6 | C66 | 69.4(2) | |
| C16 | Fe2 | C18 | 68.4(3) | C68 | Fe6 | C71 | 157.0(4) | |
| C16 | Fe2 | C19 | 133.9(4) | C68 | Fe6 | C72 | 122.6(5) | |
| C16 | Fe2 | C20 | 108.7(3) | C68 | Fe6 | C75 | 160.9(3) | |
| C16 | Fe2 | C21 | 113.0(3) | C69 | Fe6 | C66 | 69.4(2) | |
| C16 | Fe2 | C23 | 173.8(4) | C69 | Fe6 | C68 | 40.3(3) | |
| C17 | Fe2 | C14 | 69.1(2) | C69 | Fe6 | C71 | 161.9(4) | |
| C17 | Fe2 | C15 | 68.4(3) | C69 | Fe6 | C72 | 156.1(4) | |
| C17 | Fe2 | C18 | 40.6(3) | C69 | Fe6 | C75 | 124.4(3) | |
| C17 | Fe2 | C19 | 172.0(4) | C70 | Fe6 | C66 | 41.2(2) | |
| C17 | Fe2 | C21 | 107.7(3) | C70 | Fe6 | C68 | 68.2(3) | |
| C17 | Fe2 | C23 | 145.3(4) | C70 | Fe6 | C69 | 40.6(2) | |
| C18 | Fe2 | C14 | 40.9(2) | C70 | Fe6 | C71 | 125.9(4) | |
| C18 | Fe2 | C21 | 132.7(3) | C70 | Fe6 | C72 | 162.9(3) | |
| C19 | Fe2 | C14 | 116.4(3) | C70 | Fe6 | C73 | 154.1(3) | |
| C19 | Fe2 | C18 | 147.3(3) | C70 | Fe6 | C75 | 107.5(4) | |
| C19 | Fe2 | C21 | 67.5(3) | C71 | Fe6 | C75 | 40.3(4) | |
| C20 | Fe2 | C14 | 146.8(3) | C72 | Fe6 | C71 | 39.4(5) | |
| C20 | Fe2 | C15 | 115.4(3) | C72 | Fe6 | C75 | 66.8(5) | |
| C20 | Fe2 | C17 | 132.0(3) | C73 | Fe6 | C66 | 163.2(5) | |
| C20 | Fe2 | C18 | 171.3(3) | C73 | Fe6 | C68 | 107.0(5) | |
| C20 | Fe2 | C19 | 40.3(3) | C73 | Fe6 | C69 | 119.2(3) | |
| C20 | Fe2 | C21 | 40.0(3) | C73 | Fe6 | C71 | 68.4(5) | |
| C20 | Fe2 | C23 | 67.2(4) | C73 | Fe6 | C72 | 40.9(4) | |
| C21 | Fe2 | C14 | 172.8(3) | C73 | Fe6 | C75 | 68.3(6) | |
| C22 | Fe2 | C14 | 134.5(3) | C74 | Fe6 | C66 | 155.9(5) | |
| C22 | Fe2 | C15 | 174.9(3) | C74 | Fe6 | C67 | 161.3(5) | |
| C22 | Fe2 | C16 | 143.8(4) | C74 | Fe6 | C68 | 123.7(4) | |
| C22 | Fe2 | C17 | 113.4(4) | C74 | Fe6 | C69 | 106.6(3) | |
| C22 | Fe2 | C18 | 109.9(3) | C74 | Fe6 | C70 | 120.4(4) | |
| C22 | Fe2 | C19 | 67.5(4) | C74 | Fe6 | C71 | 68.0(4) | |
| C22 | Fe2 | C20 | 67.2(3) | C74 | Fe6 | C72 | 66.8(5) | |
| C22 | Fe2 | C21 | 40.0(3) | C74 | Fe6 | C73 | 39.6(5) | |
| C22 | Fe2 | C23 | 40.0(4) | C74 | Fe6 | C75 | 41.0(4) | |
| C23 | Fe2 | C14 | 111.5(3) | C79 | Fe7 | C81 | 70.84(19) | |
| C23 | Fe2 | C15 | 136.0(4) | C79 | Fe7 | C87 | 158.0(2) | |
| C23 | Fe2 | C18 | 116.4(4) | C80 | Fe7 | C79 | 41.92(19) | |
| C23 | Fe2 | C19 | 40.0(4) | C80 | Fe7 | C81 | 41.66(19) | |
| C23 | Fe2 | C21 | 67.2(3) | C80 | Fe7 | C82 | 68.74(19) | |
| C27 | Fe3 | C29 | 70.59(19) | C80 | Fe7 | C83 | 68.93(19) | |
| C27 | Fe3 | C30 | 69.1(2) | C80 | Fe7 | C84 | 106.9(2) | |
| C27 | Fe3 | C31 | 40.86(19) | C80 | Fe7 | C85 | 122.4(2) | |
| C27 | Fe3 | C32 | 105.3(2) | C80 | Fe7 | C86 | 158.2(2) | |
| C27 | Fe3 | C33 | 123.4(2) | C80 | Fe7 | C87 | 159.2(2) | |
| C27 | Fe3 | C34 | 161.2(2) | C80 | Fe7 | C88 | 122.9(2) | |
| C27 | Fe3 | C35 | 155.2(2) | C82 | Fe7 | C79 | 69.21(19) | |
| C27 | Fe3 | C36 | 119.1(2) | C82 | Fe7 | C81 | 41.03(19) | |
| C28 | Fe3 | C27 | 41.72(19) | C82 | Fe7 | C84 | 158.8(2) | |
| C28 | Fe3 | C29 | 41.62(19) | C82 | Fe7 | C85 | 159.4(2) | |
| C28 | Fe3 | C30 | 68.69(19) | C82 | Fe7 | C86 | 123.3(2) | |
| C28 | Fe3 | C31 | 68.70(19) | C82 | Fe7 | C87 | 108.2(2) | |
| C28 | Fe3 | C32 | 122.2(2) | C83 | Fe7 | C79 | 40.95(19) | |
| C28 | Fe3 | C33 | 109.1(2) | C83 | Fe7 | C81 | 69.40(19) | |
| C28 | Fe3 | C34 | 125.7(2) | C83 | Fe7 | C82 | 40.52(19) | |
| C28 | Fe3 | C35 | 161.8(2) | C83 | Fe7 | C84 | 159.2(2) | |
| C28 | Fe3 | C36 | 156.8(2) | C83 | Fe7 | C85 | 123.3(2) | |
| C30 | Fe3 | C29 | 40.98(19) | C83 | Fe7 | C86 | 107.4(2) | |
| C30 | Fe3 | C32 | 157.9(2) | C83 | Fe7 | C87 | 123.0(2) | |
| C30 | Fe3 | C33 | 160.0(2) | C84 | Fe7 | C79 | 122.3(2) | |
| C30 | Fe3 | C34 | 123.6(2) | C84 | Fe7 | C81 | 121.9(2) | |
| C30 | Fe3 | C35 | 107.3(2) | C84 | Fe7 | C86 | 68.4(2) | |
| C30 | Fe3 | C36 | 122.0(2) | C84 | Fe7 | C87 | 68.0(3) | |
| C31 | Fe3 | C29 | 69.2(2) | C85 | Fe7 | C79 | 106.5(2) | |
| C31 | Fe3 | C30 | 40.4(2) | C85 | Fe7 | C81 | 158.5(2) | |
| C31 | Fe3 | C32 | 121.6(2) | C85 | Fe7 | C84 | 40.4(2) | |
| C31 | Fe3 | C33 | 159.0(2) | C85 | Fe7 | C86 | 40.5(2) | |
| C31 | Fe3 | C34 | 157.6(2) | C85 | Fe7 | C87 | 67.8(2) | |
| C31 | Fe3 | C35 | 120.6(2) | C86 | Fe7 | C79 | 121.2(2) | |
| C31 | Fe3 | C36 | 105.2(2) | C86 | Fe7 | C81 | 159.0(2) | |
| C32 | Fe3 | C29 | 159.4(2) | C86 | Fe7 | C87 | 40.7(2) | |
| C33 | Fe3 | C29 | 124.0(2) | C87 | Fe7 | C81 | 122.5(2) | |
| C33 | Fe3 | C32 | 40.5(2) | C88 | Fe7 | C79 | 159.2(2) | |
| C34 | Fe3 | C29 | 109.0(2) | C88 | Fe7 | C81 | 106.9(2) | |
| C34 | Fe3 | C32 | 68.1(2) | C88 | Fe7 | C82 | 123.4(2) | |
| C34 | Fe3 | C33 | 40.4(2) | C88 | Fe7 | C83 | 159.0(2) | |
| C35 | Fe3 | C29 | 123.7(2) | C88 | Fe7 | C84 | 40.3(3) | |
| C35 | Fe3 | C32 | 68.3(2) | C88 | Fe7 | C85 | 67.6(2) | |
| C35 | Fe3 | C33 | 68.2(2) | C88 | Fe7 | C86 | 68.2(2) | |
| C35 | Fe3 | C34 | 40.7(2) | C88 | Fe7 | C87 | 40.3(3) | |
| C36 | Fe3 | C29 | 159.1(2) | C93 | Fe8 | C92 | 41.0(2) | |
| C36 | Fe3 | C32 | 40.6(2) | C93 | Fe8 | C94 | 40.7(2) | |
| C36 | Fe3 | C33 | 68.2(2) | C93 | Fe8 | C101 | 150.3(3) | |
| C36 | Fe3 | C34 | 68.2(2) | C94 | Fe8 | C92 | 69.0(2) | |
| C36 | Fe3 | C35 | 40.6(2) | C94 | Fe8 | C101 | 168.4(3) | |
| C41 | Fe4 | C40 | 41.0(2) | C95 | Fe8 | C92 | 68.8(2) | |
| C41 | Fe4 | C42 | 40.7(2) | C95 | Fe8 | C93 | 68.1(2) | |
| C41 | Fe4 | C43 | 68.0(3) | C95 | Fe8 | C94 | 40.2(3) | |
| C41 | Fe4 | C44 | 68.2(2) | C95 | Fe8 | C97 | 169.8(3) | |
| C41 | Fe4 | C45 | 126.1(3) | C95 | Fe8 | C101 | 130.9(3) | |
| C41 | Fe4 | C46 | 107.0(3) | C96 | Fe8 | C92 | 40.8(2) | |
| C41 | Fe4 | C49 | 163.5(3) | C96 | Fe8 | C93 | 68.3(2) | |
| C42 | Fe4 | C40 | 69.2(2) | C96 | Fe8 | C94 | 68.3(2) | |
| C42 | Fe4 | C44 | 68.5(3) | C96 | Fe8 | C95 | 40.8(2) | |
| C42 | Fe4 | C45 | 161.4(3) | C96 | Fe8 | C97 | 132.4(3) | |
| C42 | Fe4 | C46 | 123.4(3) | C96 | Fe8 | C101 | 109.6(3) | |
| C43 | Fe4 | C40 | 69.0(2) | C97 | Fe8 | C92 | 110.8(2) | |
| C43 | Fe4 | C42 | 40.3(3) | C97 | Fe8 | C93 | 118.9(3) | |
| C43 | Fe4 | C44 | 40.9(2) | C97 | Fe8 | C94 | 149.9(3) | |
| C43 | Fe4 | C45 | 157.9(3) | C97 | Fe8 | C101 | 39.5(3) | |
| C43 | Fe4 | C46 | 160.0(3) | C98 | Fe8 | C92 | 132.8(3) | |
| C44 | Fe4 | C40 | 40.9(2) | C98 | Fe8 | C93 | 110.0(3) | |
| C44 | Fe4 | C45 | 123.3(2) | C98 | Fe8 | C94 | 116.0(3) | |
| C45 | Fe4 | C40 | 109.3(2) | C98 | Fe8 | C95 | 146.8(3) | |
| C46 | Fe4 | C40 | 120.8(3) | C98 | Fe8 | C96 | 171.9(3) | |
| C46 | Fe4 | C44 | 157.2(2) | C98 | Fe8 | C97 | 40.7(3) | |
| C46 | Fe4 | C45 | 40.3(2) | C98 | Fe8 | C100 | 67.6(3) | |
| C47 | Fe4 | C40 | 155.2(3) | C98 | Fe8 | C101 | 67.6(3) | |
| C47 | Fe4 | C41 | 119.0(3) | C99 | Fe8 | C92 | 171.9(3) | |
| C47 | Fe4 | C42 | 104.9(3) | C99 | Fe8 | C93 | 131.9(3) | |
| C47 | Fe4 | C43 | 122.8(3) | C99 | Fe8 | C94 | 107.7(3) | |
| C47 | Fe4 | C44 | 161.1(3) | C99 | Fe8 | C95 | 113.9(3) | |
| C47 | Fe4 | C45 | 68.3(3) | C99 | Fe8 | C96 | 145.9(3) | |
| C47 | Fe4 | C46 | 41.1(3) | C99 | Fe8 | C97 | 68.0(3) | |
| C47 | Fe4 | C49 | 68.5(3) | C99 | Fe8 | C98 | 41.1(3) | |
| C48 | Fe4 | C40 | 163.9(3) | C99 | Fe8 | C100 | 39.7(3) | |
| C48 | Fe4 | C41 | 153.4(3) | C99 | Fe8 | C101 | 67.1(3) | |
| C48 | Fe4 | C42 | 118.3(3) | C100 | Fe8 | C92 | 148.0(3) | |
| C48 | Fe4 | C43 | 106.7(3) | C100 | Fe8 | C93 | 169.5(3) | |
| C48 | Fe4 | C44 | 125.9(3) | C100 | Fe8 | C94 | 130.1(3) | |
| C48 | Fe4 | C45 | 68.4(3) | C100 | Fe8 | C95 | 108.0(3) | |
| C48 | Fe4 | C46 | 68.5(3) | C100 | Fe8 | C96 | 115.6(3) | |
| C48 | Fe4 | C47 | 40.3(3) | C100 | Fe8 | C97 | 66.5(3) | |
| C48 | Fe4 | C49 | 41.3(3) | C100 | Fe8 | C101 | 39.4(3) | |
| C49 | Fe4 | C40 | 126.7(2) | C101 | Fe8 | C92 | 117.5(2) | |
| C49 | Fe4 | C42 | 155.2(3) | O5 | Si5 | O6 | 110.3(2) | |
| C49 | Fe4 | C43 | 121.9(3) | O5 | Si5 | C53 | 105.7(2) | |
| C49 | Fe4 | C44 | 109.7(3) | O5 | Si5 | C66 | 113.2(2) | |
| C49 | Fe4 | C45 | 40.2(3) | O6 | Si5 | C53 | 109.4(2) | |
| C49 | Fe4 | C46 | 68.2(3) | O6 | Si5 | C66 | 111.3(2) | |
| O1 | Si1 | O2 | 109.7(2) | C66 | Si5 | C53 | 106.8(2) | |
| O1 | Si1 | C1 | 106.3(2) | C76 | Si6 | C55 | 108.1(2) | |
| O1 | Si1 | C14 | 109.1(2) | C77 | Si6 | C55 | 109.0(2) | |
| O2 | Si1 | C1 | 108.5(2) | C77 | Si6 | C76 | 108.9(3) | |
| O2 | Si1 | C14 | 112.9(2) | C78 | Si6 | C55 | 113.2(2) | |
| C14 | Si1 | C1 | 110.0(3) | C78 | Si6 | C76 | 108.3(3) | |
| C24 | Si2 | C3 | 111.1(2) | C78 | Si6 | C77 | 109.3(3) | |
| C24 | Si2 | C26 | 106.1(3) | O7 | Si7 | O8 | 109.26(19) | |
| C25 | Si2 | C3 | 113.4(3) | O7 | Si7 | C79 | 106.3(2) | |
| C25 | Si2 | C24 | 107.8(3) | O7 | Si7 | C92 | 109.5(2) | |
| C25 | Si2 | C26 | 111.2(3) | O8 | Si7 | C79 | 108.9(2) | |
| C26 | Si2 | C3 | 107.0(3) | O8 | Si7 | C92 | 113.8(2) | |
| O3 | Si3 | O4 | 109.40(19) | C92 | Si7 | C79 | 108.8(2) | |
| O3 | Si3 | C27 | 105.3(2) | C102 | Si8 | C81 | 107.7(2) | |
| O3 | Si3 | C40 | 112.7(2) | C102 | Si8 | C103 | 110.8(3) | |
| O4 | Si3 | C27 | 110.4(2) | C102 | Si8 | C104 | 106.4(3) | |
| O4 | Si3 | C40 | 111.5(2) | C103 | Si8 | C81 | 113.2(3) | |
| C40 | Si3 | C27 | 107.3(2) | C104 | Si8 | C81 | 110.9(2) | |
| C29 | Si4 | C51 | 111.1(2) | C104 | Si8 | C103 | 107.6(3) | |
| C50 | Si4 | C29 | 108.1(2) | Zn4 | O5 | Zn3 | 94.43(14) | |
| C50 | Si4 | C51 | 106.5(3) | Si5 | O5 | Zn3 | 135.6(2) | |
| C52 | Si4 | C29 | 113.3(2) | Si5 | O5 | Zn4 | 120.30(19) | |
| C52 | Si4 | C50 | 109.8(3) | Zn4 | O7 | Zn3 | 95.21(14) | |
| C52 | Si4 | C51 | 107.9(3) | Si7 | O7 | Zn3 | 135.4(2) | |
| Zn2 | O1 | Zn1 | 94.47(15) | Si7 | O7 | Zn4 | 122.5(2) | |
| Si1 | O1 | Zn1 | 134.6(2) | C63 | N3 | Zn4 | 111.7(3) | |
| Si1 | O1 | Zn2 | 122.6(2) | C64 | N3 | Zn4 | 106.9(3) | |
| Zn2 | O3 | Zn1 | 94.51(15) | C64 | N3 | C63 | 108.5(4) | |
| Si3 | O3 | Zn1 | 134.5(2) | C65 | N3 | Zn4 | 112.3(3) | |
| Si3 | O3 | Zn2 | 121.9(2) | C65 | N3 | C63 | 109.5(4) | |
| C11 | N1 | Zn2 | 113.5(3) | C65 | N3 | C64 | 107.8(4) | |
| C12 | N1 | Zn2 | 111.5(3) | C89 | N4 | Zn4 | 112.6(3) | |
| C12 | N1 | C11 | 109.4(4) | C90 | N4 | Zn4 | 106.6(3) | |
| C12 | N1 | C13 | 108.0(4) | C90 | N4 | C89 | 108.2(4) | |
| C13 | N1 | Zn2 | 106.2(3) | C91 | N4 | Zn4 | 112.1(3) | |
| C13 | N1 | C11 | 108.0(4) | C91 | N4 | C89 | 109.3(4) | |
| C37 | N2 | Zn2 | 112.2(3) | C91 | N4 | C90 | 107.8(4) | |
| C38 | N2 | Zn2 | 106.6(3) | Si5 | C53 | Fe5 | 125.5(3) | |
| C38 | N2 | C37 | 108.3(4) | C54 | C53 | Fe5 | 68.3(3) | |
| C39 | N2 | Zn2 | 111.9(3) | C54 | C53 | Si5 | 129.8(4) | |
| C39 | N2 | C37 | 109.6(4) | C57 | C53 | Fe5 | 69.8(3) | |
| C39 | N2 | C38 | 108.0(4) | C57 | C53 | Si5 | 124.6(4) | |
| Si1 | C1 | Fe1 | 125.5(3) | C57 | C53 | C54 | 105.7(4) | |
| C2 | C1 | Fe1 | 68.6(3) | C53 | C54 | Fe5 | 69.8(3) | |
| C2 | C1 | Si1 | 126.6(4) | C53 | C54 | C63 | 120.9(4) | |
| C5 | C1 | Fe1 | 69.6(3) | C55 | C54 | Fe5 | 70.6(3) | |
| C5 | C1 | Si1 | 127.6(4) | C55 | C54 | C53 | 110.5(4) | |
| C5 | C1 | C2 | 105.7(5) | C55 | C54 | C63 | 128.6(4) | |
| C1 | C2 | Fe1 | 69.8(3) | C63 | C54 | Fe5 | 125.1(3) | |
| C1 | C2 | C3 | 109.9(5) | Si6 | C55 | Fe5 | 123.0(2) | |
| C1 | C2 | C11 | 122.0(5) | C54 | C55 | Fe5 | 68.0(3) | |
| C3 | C2 | Fe1 | 70.3(3) | C54 | C55 | Si6 | 134.8(4) | |
| C3 | C2 | C11 | 128.0(5) | C54 | C55 | C56 | 104.9(4) | |
| C11 | C2 | Fe1 | 126.2(3) | C56 | C55 | Fe5 | 68.8(3) | |
| Si2 | C3 | Fe1 | 122.4(2) | C56 | C55 | Si6 | 120.1(4) | |
| C2 | C3 | Fe1 | 68.1(3) | C55 | C56 | Fe5 | 69.8(3) | |
| C2 | C3 | Si2 | 132.9(4) | C57 | C56 | Fe5 | 70.4(3) | |
| C4 | C3 | Fe1 | 68.9(3) | C57 | C56 | C55 | 110.4(4) | |
| C4 | C3 | Si2 | 121.8(4) | C53 | C57 | Fe5 | 68.8(3) | |
| C4 | C3 | C2 | 105.0(4) | C56 | C57 | Fe5 | 69.3(3) | |
| C3 | C4 | Fe1 | 70.0(3) | C56 | C57 | C53 | 108.5(4) | |
| C5 | C4 | Fe1 | 69.9(3) | C59 | C58 | Fe5 | 70.2(3) | |
| C5 | C4 | C3 | 109.6(5) | C62 | C58 | Fe5 | 69.2(3) | |
| C1 | C5 | Fe1 | 69.5(3) | C62 | C58 | C59 | 108.4(5) | |
| C4 | C5 | Fe1 | 69.7(3) | C58 | C59 | Fe5 | 69.3(3) | |
| C4 | C5 | C1 | 109.6(5) | C60 | C59 | Fe5 | 69.7(3) | |
| C7 | C6 | Fe1 | 70.4(4) | C60 | C59 | C58 | 107.6(5) | |
| C7 | C6 | C10 | 109.5(6) | C59 | C60 | Fe5 | 70.0(3) | |
| C10 | C6 | Fe1 | 70.4(4) | C59 | C60 | C61 | 108.2(5) | |
| C6 | C7 | Fe1 | 70.0(4) | C61 | C60 | Fe5 | 69.4(3) | |
| C8 | C7 | Fe1 | 70.1(4) | C60 | C61 | Fe5 | 69.9(3) | |
| C8 | C7 | C6 | 107.8(6) | C62 | C61 | Fe5 | 69.0(3) | |
| C7 | C8 | Fe1 | 70.6(4) | C62 | C61 | C60 | 107.7(5) | |
| C7 | C8 | C9 | 109.9(6) | C58 | C62 | Fe5 | 70.3(3) | |
| C9 | C8 | Fe1 | 70.1(3) | C58 | C62 | C61 | 108.0(5) | |
| C8 | C9 | Fe1 | 69.7(4) | C61 | C62 | Fe5 | 70.3(3) | |
| C8 | C9 | C10 | 105.8(6) | C54 | C63 | N3 | 112.9(4) | |
| C10 | C9 | Fe1 | 69.4(3) | Si5 | C66 | Fe6 | 130.9(3) | |
| C6 | C10 | Fe1 | 69.9(3) | C67 | C66 | Fe6 | 68.7(4) | |
| C6 | C10 | C9 | 106.9(6) | C67 | C66 | Si5 | 128.6(4) | |
| C9 | C10 | Fe1 | 69.3(3) | C67 | C66 | C70 | 105.2(5) | |
| C2 | C11 | N1 | 112.6(4) | C70 | C66 | Fe6 | 68.7(3) | |
| Si1 | C14 | Fe2 | 126.6(3) | C70 | C66 | Si5 | 126.0(4) | |
| C15 | C14 | Fe2 | 68.4(3) | C66 | C67 | Fe6 | 70.2(4) | |
| C15 | C14 | Si1 | 124.8(4) | C68 | C67 | Fe6 | 70.2(5) | |
| C18 | C14 | Fe2 | 68.5(3) | C68 | C67 | C66 | 109.5(5) | |
| C18 | C14 | Si1 | 129.8(4) | C67 | C68 | Fe6 | 68.9(4) | |
| C18 | C14 | C15 | 105.3(5) | C69 | C68 | Fe6 | 69.6(4) | |
| C14 | C15 | Fe2 | 70.6(3) | C69 | C68 | C67 | 107.6(5) | |
| C16 | C15 | Fe2 | 69.4(4) | C68 | C69 | Fe6 | 70.1(4) | |
| C16 | C15 | C14 | 109.4(5) | C68 | C69 | C70 | 108.2(5) | |
| C15 | C16 | Fe2 | 70.1(4) | C70 | C69 | Fe6 | 69.4(3) | |
| C15 | C16 | C17 | 108.0(6) | C66 | C70 | Fe6 | 70.1(3) | |
| C17 | C16 | Fe2 | 69.6(4) | C69 | C70 | Fe6 | 70.0(3) | |
| C16 | C17 | Fe2 | 69.5(4) | C69 | C70 | C66 | 109.6(5) | |
| C18 | C17 | Fe2 | 70.0(4) | C72 | C71 | Fe6 | 70.2(6) | |
| C18 | C17 | C16 | 107.8(5) | C72 | C71 | C75 | 107.8(9) | |
| C14 | C18 | Fe2 | 70.6(3) | C75 | C71 | Fe6 | 70.2(5) | |
| C17 | C18 | Fe2 | 69.4(4) | C71 | C72 | Fe6 | 70.4(5) | |
| C17 | C18 | C14 | 109.6(5) | C71 | C72 | C73 | 109.7(11) | |
| C20 | C19 | Fe2 | 69.5(5) | C73 | C72 | Fe6 | 69.0(5) | |
| C23 | C19 | Fe2 | 69.8(6) | C72 | C73 | Fe6 | 70.1(5) | |
| C23 | C19 | C20 | 107.2(8) | C74 | C73 | Fe6 | 69.8(5) | |
| C19 | C20 | Fe2 | 70.2(5) | C74 | C73 | C72 | 106.3(12) | |
| C21 | C20 | Fe2 | 70.5(4) | C73 | C74 | Fe6 | 70.5(6) | |
| C21 | C20 | C19 | 108.6(8) | C73 | C74 | C75 | 109.8(9) | |
| C20 | C21 | Fe2 | 69.5(4) | C75 | C74 | Fe6 | 70.8(5) | |
| C20 | C21 | C22 | 107.5(7) | C71 | C75 | Fe6 | 69.5(7) | |
| C22 | C21 | Fe2 | 69.5(4) | C71 | C75 | C74 | 106.3(12) | |
| C21 | C22 | Fe2 | 70.5(5) | C74 | C75 | Fe6 | 68.2(6) | |
| C23 | C22 | Fe2 | 70.2(5) | Si7 | C79 | Fe7 | 126.0(2) | |
| C23 | C22 | C21 | 108.3(8) | C80 | C79 | Fe7 | 68.2(3) | |
| C19 | C23 | Fe2 | 70.2(5) | C80 | C79 | Si7 | 127.2(4) | |
| C22 | C23 | Fe2 | 69.8(5) | C83 | C79 | Fe7 | 69.1(3) | |
| C22 | C23 | C19 | 108.4(8) | C83 | C79 | Si7 | 127.2(4) | |
| Si3 | C27 | Fe3 | 126.4(3) | C83 | C79 | C80 | 105.6(4) | |
| C28 | C27 | Fe3 | 68.5(3) | C79 | C80 | Fe7 | 69.8(3) | |
| C28 | C27 | Si3 | 128.9(4) | C79 | C80 | C89 | 122.1(4) | |
| C31 | C27 | Fe3 | 69.6(3) | C81 | C80 | Fe7 | 70.3(3) | |
| C31 | C27 | Si3 | 125.1(4) | C81 | C80 | C79 | 109.7(4) | |
| C31 | C27 | C28 | 106.0(4) | C81 | C80 | C89 | 128.2(4) | |
| C27 | C28 | Fe3 | 69.7(3) | C89 | C80 | Fe7 | 125.8(3) | |
| C27 | C28 | C29 | 109.6(4) | Si8 | C81 | Fe7 | 122.9(2) | |
| C27 | C28 | C37 | 121.6(4) | C80 | C81 | Fe7 | 68.0(3) | |
| C29 | C28 | Fe3 | 70.5(3) | C80 | C81 | Si8 | 133.6(4) | |
| C29 | C28 | C37 | 128.8(4) | C82 | C81 | Fe7 | 68.8(3) | |
| C37 | C28 | Fe3 | 125.4(3) | C82 | C81 | Si8 | 120.9(4) | |
| Si4 | C29 | Fe3 | 123.4(2) | C82 | C81 | C80 | 105.2(4) | |
| C28 | C29 | Fe3 | 67.9(3) | C81 | C82 | Fe7 | 70.2(3) | |
| C28 | C29 | Si4 | 133.7(4) | C83 | C82 | Fe7 | 69.7(3) | |
| C30 | C29 | Fe3 | 68.9(3) | C83 | C82 | C81 | 109.9(4) | |
| C30 | C29 | Si4 | 120.8(4) | C79 | C83 | Fe7 | 69.9(3) | |
| C30 | C29 | C28 | 105.2(4) | C82 | C83 | Fe7 | 69.8(3) | |
| C29 | C30 | Fe3 | 70.1(3) | C82 | C83 | C79 | 109.5(4) | |
| C31 | C30 | Fe3 | 69.7(3) | C85 | C84 | Fe7 | 69.6(3) | |
| C31 | C30 | C29 | 109.6(4) | C88 | C84 | Fe7 | 69.2(3) | |
| C27 | C31 | Fe3 | 69.5(3) | C88 | C84 | C85 | 107.1(5) | |
| C30 | C31 | Fe3 | 69.9(3) | C84 | C85 | Fe7 | 69.9(3) | |
| C30 | C31 | C27 | 109.5(4) | C84 | C85 | C86 | 109.0(5) | |
| C33 | C32 | Fe3 | 69.7(3) | C86 | C85 | Fe7 | 69.9(3) | |
| C33 | C32 | C36 | 107.7(5) | C85 | C86 | Fe7 | 69.6(3) | |
| C36 | C32 | Fe3 | 69.3(3) | C85 | C86 | C87 | 107.0(5) | |
| C32 | C33 | Fe3 | 69.8(3) | C87 | C86 | Fe7 | 69.8(3) | |
| C34 | C33 | Fe3 | 69.8(3) | C86 | C87 | Fe7 | 69.5(3) | |
| C34 | C33 | C32 | 108.2(5) | C88 | C87 | Fe7 | 69.0(3) | |
| C33 | C34 | Fe3 | 69.8(3) | C88 | C87 | C86 | 107.6(5) | |
| C33 | C34 | C35 | 108.1(5) | C84 | C88 | Fe7 | 70.5(3) | |
| C35 | C34 | Fe3 | 69.5(3) | C84 | C88 | C87 | 109.3(6) | |
| C34 | C35 | Fe3 | 69.9(3) | C87 | C88 | Fe7 | 70.6(3) | |
| C36 | C35 | Fe3 | 69.7(3) | C80 | C89 | N4 | 112.9(4) | |
| C36 | C35 | C34 | 107.8(5) | Si7 | C92 | Fe8 | 127.0(3) | |
| C32 | C36 | Fe3 | 70.0(3) | C93 | C92 | Fe8 | 68.8(3) | |
| C35 | C36 | Fe3 | 69.8(3) | C93 | C92 | Si7 | 125.6(4) | |
| C35 | C36 | C32 | 108.2(5) | C96 | C92 | Fe8 | 68.6(3) | |
| C28 | C37 | N2 | 113.1(4) | C96 | C92 | Si7 | 128.3(4) | |
| Si3 | C40 | Fe4 | 129.8(3) | C96 | C92 | C93 | 106.0(5) | |
| C41 | C40 | Fe4 | 69.0(3) | C92 | C93 | Fe8 | 70.2(3) | |
| C41 | C40 | Si3 | 125.6(4) | C94 | C93 | Fe8 | 69.9(3) | |
| C44 | C40 | Fe4 | 69.2(3) | C94 | C93 | C92 | 108.9(5) | |
| C44 | C40 | Si3 | 128.1(4) | C93 | C94 | Fe8 | 69.4(3) | |
| C44 | C40 | C41 | 106.2(5) | C95 | C94 | Fe8 | 69.5(3) | |
| C40 | C41 | Fe4 | 70.0(3) | C95 | C94 | C93 | 107.6(5) | |
| C42 | C41 | Fe4 | 69.8(3) | C94 | C95 | Fe8 | 70.3(3) | |
| C42 | C41 | C40 | 109.3(5) | C94 | C95 | C96 | 108.6(5) | |
| C41 | C42 | Fe4 | 69.5(3) | C96 | C95 | Fe8 | 69.5(3) | |
| C43 | C42 | Fe4 | 69.8(3) | C92 | C96 | Fe8 | 70.6(3) | |
| C43 | C42 | C41 | 107.6(5) | C95 | C96 | Fe8 | 69.7(3) | |
| C42 | C43 | Fe4 | 69.9(3) | C95 | C96 | C92 | 108.8(5) | |
| C42 | C43 | C44 | 108.6(5) | C98 | C97 | Fe8 | 69.2(4) | |
| C44 | C43 | Fe4 | 69.7(3) | C101 | C97 | Fe8 | 70.7(4) | |
| C40 | C44 | Fe4 | 69.9(3) | C101 | C97 | C98 | 108.4(6) | |
| C43 | C44 | Fe4 | 69.4(3) | C97 | C98 | Fe8 | 70.1(4) | |
| C43 | C44 | C40 | 108.3(5) | C97 | C98 | C99 | 106.3(6) | |
| C46 | C45 | Fe4 | 69.5(3) | C99 | C98 | Fe8 | 69.2(4) | |
| C49 | C45 | Fe4 | 69.4(4) | C98 | C99 | Fe8 | 69.6(4) | |
| C49 | C45 | C46 | 108.6(6) | C100 | C99 | Fe8 | 70.5(4) | |
| C45 | C46 | Fe4 | 70.2(4) | C100 | C99 | C98 | 107.5(6) | |
| C45 | C46 | C47 | 107.5(6) | C99 | C100 | Fe8 | 69.8(4) | |
| C47 | C46 | Fe4 | 68.9(4) | C99 | C100 | C101 | 109.8(6) | |
| C46 | C47 | Fe4 | 69.9(3) | C101 | C100 | Fe8 | 71.1(4) | |
| C48 | C47 | Fe4 | 69.7(4) | C97 | C101 | Fe8 | 69.8(4) | |
| C48 | C47 | C46 | 108.3(6) | C100 | C101 | Fe8 | 69.5(4) | |
| C47 | C48 | Fe4 | 70.0(4) | C100 | C101 | C97 | 108.0(6) | |
| C47 | C48 | C49 | 108.0(7) | O9 | C106 | C107 | 122.1 | |
| C49 | C48 | Fe4 | 69.8(3) | O9 | C106 | C105 | 122.1 | |
| C45 | C49 | Fe4 | 70.4(4) | C105 | C106 | C107 | 115.7 | |
| C45 | C49 | C48 | 107.6(7) | O10A | C109 | C108 | 122.1 | |
| C48 | C49 | Fe4 | 68.8(4) | O10A | C109 | C110 | 122.1 | |
| Br3 | Zn3 | Zn4 | 121.37(3) | C108 | C109 | C110 | 115.7 | |
| Br4 | Zn3 | Br3 | 116.38(3) | O10B | C1A | C1B | 122.1 | |
| Br4 | Zn3 | Zn4 | 122.19(3) | O10B | C1A | C1C | 122.1 | |
| O5 | Zn3 | Br3 | 110.68(10) | C1C | C1A | C1B | 115.7 | |
| O5 | Zn3 | Br4 | 116.90(10) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Zn2 | N1 | C11 | C2 | 49.9(5) | Zn4 | N3 | C63 | C54 | 47.7(5) | |
| Zn2 | N2 | C37 | C28 | 47.6(5) | Zn4 | N4 | C89 | C80 | 50.0(5) | |
| Fe1 | C1 | C2 | C3 | 58.9(3) | Fe5 | C53 | C54 | C55 | 59.0(3) | |
| Fe1 | C1 | C2 | C11 | -120.8(5) | Fe5 | C53 | C54 | C63 | -119.6(4) | |
| Fe1 | C1 | C5 | C4 | -58.3(4) | Fe5 | C53 | C57 | C56 | -58.0(3) | |
| Fe1 | C2 | C3 | Si2 | -114.5(5) | Fe5 | C54 | C55 | Si6 | -115.2(5) | |
| Fe1 | C2 | C3 | C4 | 59.4(3) | Fe5 | C54 | C55 | C56 | 59.2(3) | |
| Fe1 | C2 | C11 | N1 | -172.2(3) | Fe5 | C54 | C63 | N3 | -170.9(3) | |
| Fe1 | C3 | C4 | C5 | 58.8(4) | Fe5 | C55 | C56 | C57 | 58.8(4) | |
| Fe1 | C4 | C5 | C1 | 58.2(4) | Fe5 | C56 | C57 | C53 | 57.7(3) | |
| Fe1 | C6 | C7 | C8 | -60.2(4) | Fe5 | C58 | C59 | C60 | -59.4(4) | |
| Fe1 | C6 | C10 | C9 | 59.6(4) | Fe5 | C58 | C62 | C61 | 60.5(4) | |
| Fe1 | C7 | C8 | C9 | -59.2(4) | Fe5 | C59 | C60 | C61 | -59.1(4) | |
| Fe1 | C8 | C9 | C10 | -60.4(4) | Fe5 | C60 | C61 | C62 | -58.8(4) | |
| Fe1 | C9 | C10 | C6 | -60.0(4) | Fe5 | C61 | C62 | C58 | -60.4(4) | |
| Fe2 | C14 | C15 | C16 | -58.7(5) | Fe6 | C66 | C67 | C68 | -59.4(5) | |
| Fe2 | C14 | C18 | C17 | 58.6(5) | Fe6 | C66 | C70 | C69 | 59.1(4) | |
| Fe2 | C15 | C16 | C17 | -59.5(5) | Fe6 | C67 | C68 | C69 | -59.1(5) | |
| Fe2 | C16 | C17 | C18 | -59.9(5) | Fe6 | C68 | C69 | C70 | -59.1(5) | |
| Fe2 | C17 | C18 | C14 | -59.3(5) | Fe6 | C69 | C70 | C66 | -59.1(4) | |
| Fe2 | C19 | C20 | C21 | 60.3(6) | Fe6 | C71 | C72 | C73 | 57.9(8) | |
| Fe2 | C19 | C23 | C22 | -59.5(6) | Fe6 | C71 | C75 | C74 | -58.4(6) | |
| Fe2 | C20 | C21 | C22 | 59.3(6) | Fe6 | C72 | C73 | C74 | 60.8(7) | |
| Fe2 | C21 | C22 | C23 | 60.3(6) | Fe6 | C73 | C74 | C75 | 60.2(7) | |
| Fe2 | C22 | C23 | C19 | 59.8(6) | Fe6 | C74 | C75 | C71 | 59.3(6) | |
| Fe3 | C27 | C28 | C29 | 59.4(3) | Fe7 | C79 | C80 | C81 | 59.2(3) | |
| Fe3 | C27 | C28 | C37 | -119.9(4) | Fe7 | C79 | C80 | C89 | -120.4(4) | |
| Fe3 | C27 | C31 | C30 | -58.6(3) | Fe7 | C79 | C83 | C82 | -58.6(3) | |
| Fe3 | C28 | C29 | Si4 | -115.7(4) | Fe7 | C80 | C81 | Si8 | -115.1(4) | |
| Fe3 | C28 | C29 | C30 | 59.1(3) | Fe7 | C80 | C81 | C82 | 59.0(3) | |
| Fe3 | C28 | C37 | N2 | -171.9(3) | Fe7 | C80 | C89 | N4 | -172.6(3) | |
| Fe3 | C29 | C30 | C31 | 58.6(4) | Fe7 | C81 | C82 | C83 | 58.5(3) | |
| Fe3 | C30 | C31 | C27 | 58.4(3) | Fe7 | C82 | C83 | C79 | 58.7(3) | |
| Fe3 | C32 | C33 | C34 | -59.4(4) | Fe7 | C84 | C85 | C86 | 59.2(4) | |
| Fe3 | C32 | C36 | C35 | 59.5(4) | Fe7 | C84 | C88 | C87 | -60.2(4) | |
| Fe3 | C33 | C34 | C35 | -59.2(4) | Fe7 | C85 | C86 | C87 | 60.1(4) | |
| Fe3 | C34 | C35 | C36 | -59.6(4) | Fe7 | C86 | C87 | C88 | 58.7(4) | |
| Fe3 | C35 | C36 | C32 | -59.7(4) | Fe7 | C87 | C88 | C84 | 60.2(4) | |
| Fe4 | C40 | C41 | C42 | 58.9(4) | Fe8 | C92 | C93 | C94 | -59.4(4) | |
| Fe4 | C40 | C44 | C43 | -58.9(4) | Fe8 | C92 | C96 | C95 | 59.4(4) | |
| Fe4 | C41 | C42 | C43 | 59.6(4) | Fe8 | C93 | C94 | C95 | -59.1(4) | |
| Fe4 | C42 | C43 | C44 | 59.2(4) | Fe8 | C94 | C95 | C96 | -59.1(4) | |
| Fe4 | C43 | C44 | C40 | 59.2(4) | Fe8 | C95 | C96 | C92 | -59.9(4) | |
| Fe4 | C45 | C46 | C47 | -59.0(4) | Fe8 | C97 | C98 | C99 | 60.1(4) | |
| Fe4 | C45 | C49 | C48 | 59.0(4) | Fe8 | C97 | C101 | C100 | -59.1(4) | |
| Fe4 | C46 | C47 | C48 | -59.4(4) | Fe8 | C98 | C99 | C100 | 60.7(4) | |
| Fe4 | C47 | C48 | C49 | -59.7(4) | Fe8 | C99 | C100 | C101 | 60.1(5) | |
| Fe4 | C48 | C49 | C45 | -60.0(4) | Fe8 | C100 | C101 | C97 | 59.3(5) | |
| Si1 | C1 | C2 | Fe1 | 119.1(4) | Si5 | C53 | C54 | Fe5 | 118.8(4) | |
| Si1 | C1 | C2 | C3 | 178.0(4) | Si5 | C53 | C54 | C55 | 177.8(4) | |
| Si1 | C1 | C2 | C11 | -1.7(7) | Si5 | C53 | C54 | C63 | -0.8(7) | |
| Si1 | C1 | C5 | Fe1 | -119.8(4) | Si5 | C53 | C57 | Fe5 | -119.9(4) | |
| Si1 | C1 | C5 | C4 | -178.1(4) | Si5 | C53 | C57 | C56 | -177.8(4) | |
| Si1 | C14 | C15 | Fe2 | -120.4(5) | Si5 | C66 | C67 | Fe6 | -126.0(5) | |
| Si1 | C14 | C15 | C16 | -179.1(5) | Si5 | C66 | C67 | C68 | 174.6(5) | |
| Si1 | C14 | C18 | Fe2 | 120.4(5) | Si5 | C66 | C70 | Fe6 | 125.9(5) | |
| Si1 | C14 | C18 | C17 | 179.0(5) | Si5 | C66 | C70 | C69 | -175.1(5) | |
| Si2 | C3 | C4 | Fe1 | 115.9(4) | Si6 | C55 | C56 | Fe5 | 116.7(3) | |
| Si2 | C3 | C4 | C5 | 174.7(4) | Si6 | C55 | C56 | C57 | 175.5(4) | |
| Si3 | C27 | C28 | Fe3 | 120.1(4) | Si7 | C79 | C80 | Fe7 | 119.5(4) | |
| Si3 | C27 | C28 | C29 | 179.5(4) | Si7 | C79 | C80 | C81 | 178.6(3) | |
| Si3 | C27 | C28 | C37 | 0.3(7) | Si7 | C79 | C80 | C89 | -0.9(7) | |
| Si3 | C27 | C31 | Fe3 | -120.8(4) | Si7 | C79 | C83 | Fe7 | -120.0(4) | |
| Si3 | C27 | C31 | C30 | -179.4(4) | Si7 | C79 | C83 | C82 | -178.7(4) | |
| Si3 | C40 | C41 | Fe4 | 124.6(4) | Si7 | C92 | C93 | Fe8 | -121.1(4) | |
| Si3 | C40 | C41 | C42 | -176.5(4) | Si7 | C92 | C93 | C94 | 179.5(4) | |
| Si3 | C40 | C44 | Fe4 | -124.9(4) | Si7 | C92 | C96 | Fe8 | 121.0(4) | |
| Si3 | C40 | C44 | C43 | 176.2(4) | Si7 | C92 | C96 | C95 | -179.6(4) | |
| Si4 | C29 | C30 | Fe3 | 117.2(3) | Si8 | C81 | C82 | Fe7 | 116.5(3) | |
| Si4 | C29 | C30 | C31 | 175.8(3) | Si8 | C81 | C82 | C83 | 175.0(3) | |
| O1 | Si1 | C1 | Fe1 | 153.5(3) | O5 | Si5 | C53 | Fe5 | 154.7(3) | |
| O1 | Si1 | C1 | C2 | 65.1(5) | O5 | Si5 | C53 | C54 | 64.5(5) | |
| O1 | Si1 | C1 | C5 | -116.0(5) | O5 | Si5 | C53 | C57 | -116.7(4) | |
| O1 | Si1 | C14 | Fe2 | -83.2(3) | O5 | Si5 | C66 | Fe6 | -67.0(4) | |
| O1 | Si1 | C14 | C15 | 4.4(6) | O5 | Si5 | C66 | C67 | 27.3(7) | |
| O1 | Si1 | C14 | C18 | -174.7(5) | O5 | Si5 | C66 | C70 | -159.0(5) | |
| O2 | Si1 | O1 | Zn1 | -39.3(3) | O6 | Si5 | O5 | Zn3 | -33.9(3) | |
| O2 | Si1 | O1 | Zn2 | 100.1(3) | O6 | Si5 | O5 | Zn4 | 102.6(2) | |
| O2 | Si1 | C1 | Fe1 | 35.5(4) | O6 | Si5 | C53 | Fe5 | 36.0(4) | |
| O2 | Si1 | C1 | C2 | -52.9(5) | O6 | Si5 | C53 | C54 | -54.2(5) | |
| O2 | Si1 | C1 | C5 | 126.1(5) | O6 | Si5 | C53 | C57 | 124.6(4) | |
| O2 | Si1 | C14 | Fe2 | 39.1(4) | O6 | Si5 | C66 | Fe6 | 57.9(4) | |
| O2 | Si1 | C14 | C15 | 126.7(5) | O6 | Si5 | C66 | C67 | 152.2(6) | |
| O2 | Si1 | C14 | C18 | -52.4(6) | O6 | Si5 | C66 | C70 | -34.2(6) | |
| O3 | Si3 | C27 | Fe3 | 154.1(3) | O7 | Si7 | C79 | Fe7 | 152.4(3) | |
| O3 | Si3 | C27 | C28 | 63.5(5) | O7 | Si7 | C79 | C80 | 63.7(5) | |
| O3 | Si3 | C27 | C31 | -116.5(4) | O7 | Si7 | C79 | C83 | -117.7(4) | |
| O3 | Si3 | C40 | Fe4 | -68.1(4) | O7 | Si7 | C92 | Fe8 | -91.0(3) | |
| O3 | Si3 | C40 | C41 | -159.4(4) | O7 | Si7 | C92 | C93 | -1.9(5) | |
| O3 | Si3 | C40 | C44 | 25.6(5) | O7 | Si7 | C92 | C96 | 178.2(4) | |
| O4 | Si3 | O3 | Zn1 | -35.3(4) | O8 | Si7 | O7 | Zn3 | -41.8(3) | |
| O4 | Si3 | O3 | Zn2 | 102.6(2) | O8 | Si7 | O7 | Zn4 | 101.5(2) | |
| O4 | Si3 | C27 | Fe3 | 36.1(4) | O8 | Si7 | C79 | Fe7 | 34.8(4) | |
| O4 | Si3 | C27 | C28 | -54.5(5) | O8 | Si7 | C79 | C80 | -53.9(5) | |
| O4 | Si3 | C27 | C31 | 125.5(4) | O8 | Si7 | C79 | C83 | 124.7(4) | |
| O4 | Si3 | C40 | Fe4 | 55.3(4) | O8 | Si7 | C92 | Fe8 | 31.6(4) | |
| O4 | Si3 | C40 | C41 | -35.9(5) | O8 | Si7 | C92 | C93 | 120.7(4) | |
| O4 | Si3 | C40 | C44 | 149.1(5) | O8 | Si7 | C92 | C96 | -59.2(5) | |
| C1 | Si1 | O1 | Zn1 | -156.4(3) | C53 | Si5 | O5 | Zn3 | -152.0(3) | |
| C1 | Si1 | O1 | Zn2 | -17.0(3) | C53 | Si5 | O5 | Zn4 | -15.5(3) | |
| C1 | Si1 | C14 | Fe2 | 160.5(3) | C53 | Si5 | C66 | Fe6 | 177.2(3) | |
| C1 | Si1 | C14 | C15 | -111.9(5) | C53 | Si5 | C66 | C67 | -88.5(6) | |
| C1 | Si1 | C14 | C18 | 69.0(6) | C53 | Si5 | C66 | C70 | 85.1(5) | |
| C1 | C2 | C3 | Fe1 | -58.6(3) | C53 | C54 | C55 | Fe5 | -58.5(3) | |
| C1 | C2 | C3 | Si2 | -173.2(4) | C53 | C54 | C55 | Si6 | -173.8(4) | |
| C1 | C2 | C3 | C4 | 0.8(5) | C53 | C54 | C55 | C56 | 0.7(5) | |
| C1 | C2 | C11 | N1 | -84.9(6) | C53 | C54 | C63 | N3 | -85.0(5) | |
| C2 | C1 | C5 | Fe1 | 59.4(3) | C54 | C53 | C57 | Fe5 | 59.2(3) | |
| C2 | C1 | C5 | C4 | 1.1(6) | C54 | C53 | C57 | C56 | 1.2(5) | |
| C2 | C3 | C4 | Fe1 | -58.8(3) | C54 | C55 | C56 | Fe5 | -58.8(3) | |
| C2 | C3 | C4 | C5 | -0.1(6) | C54 | C55 | C56 | C57 | 0.0(6) | |
| C3 | C2 | C11 | N1 | 95.4(6) | C55 | C54 | C63 | N3 | 96.7(6) | |
| C3 | C4 | C5 | Fe1 | -58.8(4) | C55 | C56 | C57 | Fe5 | -58.4(4) | |
| C3 | C4 | C5 | C1 | -0.6(6) | C55 | C56 | C57 | C53 | -0.8(6) | |
| C5 | C1 | C2 | Fe1 | -60.0(3) | C57 | C53 | C54 | Fe5 | -60.2(3) | |
| C5 | C1 | C2 | C3 | -1.1(5) | C57 | C53 | C54 | C55 | -1.2(5) | |
| C5 | C1 | C2 | C11 | 179.2(4) | C57 | C53 | C54 | C63 | -179.7(4) | |
| C6 | C7 | C8 | Fe1 | 60.1(4) | C58 | C59 | C60 | Fe5 | 59.1(4) | |
| C6 | C7 | C8 | C9 | 0.9(7) | C58 | C59 | C60 | C61 | 0.0(6) | |
| C7 | C6 | C10 | Fe1 | -59.7(4) | C59 | C58 | C62 | Fe5 | -59.4(4) | |
| C7 | C6 | C10 | C9 | -0.1(6) | C59 | C58 | C62 | C61 | 1.0(6) | |
| C7 | C8 | C9 | Fe1 | 59.5(4) | C59 | C60 | C61 | Fe5 | 59.5(4) | |
| C7 | C8 | C9 | C10 | -0.9(7) | C59 | C60 | C61 | C62 | 0.6(6) | |
| C8 | C9 | C10 | Fe1 | 60.6(4) | C60 | C61 | C62 | Fe5 | 59.4(4) | |
| C8 | C9 | C10 | C6 | 0.6(6) | C60 | C61 | C62 | C58 | -1.0(6) | |
| C10 | C6 | C7 | Fe1 | 59.7(4) | C62 | C58 | C59 | Fe5 | 58.8(4) | |
| C10 | C6 | C7 | C8 | -0.5(7) | C62 | C58 | C59 | C60 | -0.6(6) | |
| C11 | C2 | C3 | Fe1 | 121.1(5) | C63 | C54 | C55 | Fe5 | 119.9(5) | |
| C11 | C2 | C3 | Si2 | 6.5(8) | C63 | C54 | C55 | Si6 | 4.7(8) | |
| C11 | C2 | C3 | C4 | -179.5(5) | C63 | C54 | C55 | C56 | 179.1(5) | |
| C12 | N1 | C11 | C2 | -75.3(5) | C64 | N3 | C63 | C54 | 165.2(4) | |
| C13 | N1 | C11 | C2 | 167.4(4) | C65 | N3 | C63 | C54 | -77.4(5) | |
| C14 | Si1 | O1 | Zn1 | 84.9(3) | C66 | Si5 | O5 | Zn3 | 91.5(3) | |
| C14 | Si1 | O1 | Zn2 | -135.7(3) | C66 | Si5 | O5 | Zn4 | -132.0(3) | |
| C14 | Si1 | C1 | Fe1 | -88.5(4) | C66 | Si5 | C53 | Fe5 | -84.6(3) | |
| C14 | Si1 | C1 | C2 | -176.9(4) | C66 | Si5 | C53 | C54 | -174.7(4) | |
| C14 | Si1 | C1 | C5 | 2.1(5) | C66 | Si5 | C53 | C57 | 4.0(5) | |
| C14 | C15 | C16 | Fe2 | 59.4(4) | C66 | C67 | C68 | Fe6 | 59.4(5) | |
| C14 | C15 | C16 | C17 | -0.1(8) | C66 | C67 | C68 | C69 | 0.3(9) | |
| C15 | C14 | C18 | Fe2 | -58.8(4) | C67 | C66 | C70 | Fe6 | -59.3(4) | |
| C15 | C14 | C18 | C17 | -0.3(7) | C67 | C66 | C70 | C69 | -0.2(7) | |
| C15 | C16 | C17 | Fe2 | 59.8(5) | C67 | C68 | C69 | Fe6 | 58.6(6) | |
| C15 | C16 | C17 | C18 | -0.1(8) | C67 | C68 | C69 | C70 | -0.5(8) | |
| C16 | C17 | C18 | Fe2 | 59.5(5) | C68 | C69 | C70 | Fe6 | 59.5(5) | |
| C16 | C17 | C18 | C14 | 0.2(8) | C68 | C69 | C70 | C66 | 0.4(8) | |
| C18 | C14 | C15 | Fe2 | 58.9(4) | C70 | C66 | C67 | Fe6 | 59.3(4) | |
| C18 | C14 | C15 | C16 | 0.2(7) | C70 | C66 | C67 | C68 | -0.1(8) | |
| C19 | C20 | C21 | Fe2 | -60.1(5) | C71 | C72 | C73 | Fe6 | -58.7(8) | |
| C19 | C20 | C21 | C22 | -0.8(9) | C71 | C72 | C73 | C74 | 2.1(13) | |
| C20 | C19 | C23 | Fe2 | 59.7(6) | C72 | C71 | C75 | Fe6 | 60.4(7) | |
| C20 | C19 | C23 | C22 | 0.2(10) | C72 | C71 | C75 | C74 | 2.0(10) | |
| C20 | C21 | C22 | Fe2 | -59.3(6) | C72 | C73 | C74 | Fe6 | -61.0(7) | |
| C20 | C21 | C22 | C23 | 1.0(10) | C72 | C73 | C74 | C75 | -0.8(12) | |
| C21 | C22 | C23 | Fe2 | -60.5(6) | C73 | C74 | C75 | Fe6 | -60.0(8) | |
| C21 | C22 | C23 | C19 | -0.8(10) | C73 | C74 | C75 | C71 | -0.7(11) | |
| C23 | C19 | C20 | Fe2 | -59.9(6) | C75 | C71 | C72 | Fe6 | -60.4(6) | |
| C23 | C19 | C20 | C21 | 0.4(9) | C75 | C71 | C72 | C73 | -2.6(12) | |
| C24 | Si2 | C3 | Fe1 | 176.9(3) | C76 | Si6 | C55 | Fe5 | 50.0(4) | |
| C24 | Si2 | C3 | C2 | -93.9(5) | C76 | Si6 | C55 | C54 | 140.9(5) | |
| C24 | Si2 | C3 | C4 | 93.1(5) | C76 | Si6 | C55 | C56 | -32.9(5) | |
| C25 | Si2 | C3 | Fe1 | -61.5(4) | C77 | Si6 | C55 | Fe5 | 168.2(3) | |
| C25 | Si2 | C3 | C2 | 27.7(6) | C77 | Si6 | C55 | C54 | -100.9(5) | |
| C25 | Si2 | C3 | C4 | -145.3(4) | C77 | Si6 | C55 | C56 | 85.2(4) | |
| C26 | Si2 | C3 | Fe1 | 61.4(4) | C78 | Si6 | C55 | Fe5 | -70.0(4) | |
| C26 | Si2 | C3 | C2 | 150.7(5) | C78 | Si6 | C55 | C54 | 20.9(6) | |
| C26 | Si2 | C3 | C4 | -22.4(5) | C78 | Si6 | C55 | C56 | -152.9(4) | |
| C27 | Si3 | O3 | Zn1 | -153.9(3) | C79 | Si7 | O7 | Zn3 | -159.1(3) | |
| C27 | Si3 | O3 | Zn2 | -16.0(3) | C79 | Si7 | O7 | Zn4 | -15.9(3) | |
| C27 | Si3 | C40 | Fe4 | 176.3(3) | C79 | Si7 | C92 | Fe8 | 153.2(3) | |
| C27 | Si3 | C40 | C41 | 85.1(5) | C79 | Si7 | C92 | C93 | -117.8(4) | |
| C27 | Si3 | C40 | C44 | -89.9(5) | C79 | Si7 | C92 | C96 | 62.3(5) | |
| C27 | C28 | C29 | Fe3 | -58.9(3) | C79 | C80 | C81 | Fe7 | -58.9(3) | |
| C27 | C28 | C29 | Si4 | -174.6(4) | C79 | C80 | C81 | Si8 | -174.0(4) | |
| C27 | C28 | C29 | C30 | 0.2(5) | C79 | C80 | C81 | C82 | 0.2(5) | |
| C27 | C28 | C37 | N2 | -85.5(6) | C79 | C80 | C89 | N4 | -85.4(5) | |
| C28 | C27 | C31 | Fe3 | 59.2(3) | C80 | C79 | C83 | Fe7 | 58.8(3) | |
| C28 | C27 | C31 | C30 | 0.5(5) | C80 | C79 | C83 | C82 | 0.1(5) | |
| C28 | C29 | C30 | Fe3 | -58.4(3) | C80 | C81 | C82 | Fe7 | -58.5(3) | |
| C28 | C29 | C30 | C31 | 0.2(5) | C80 | C81 | C82 | C83 | -0.1(5) | |
| C29 | C28 | C37 | N2 | 95.4(6) | C81 | C80 | C89 | N4 | 95.1(6) | |
| C29 | C30 | C31 | Fe3 | -58.8(3) | C81 | C82 | C83 | Fe7 | -58.8(3) | |
| C29 | C30 | C31 | C27 | -0.5(6) | C81 | C82 | C83 | C79 | -0.1(6) | |
| C31 | C27 | C28 | Fe3 | -59.8(3) | C83 | C79 | C80 | Fe7 | -59.4(3) | |
| C31 | C27 | C28 | C29 | -0.4(5) | C83 | C79 | C80 | C81 | -0.2(5) | |
| C31 | C27 | C28 | C37 | -179.7(4) | C83 | C79 | C80 | C89 | -179.7(4) | |
| C32 | C33 | C34 | Fe3 | 59.4(4) | C84 | C85 | C86 | Fe7 | -59.2(4) | |
| C32 | C33 | C34 | C35 | 0.3(6) | C84 | C85 | C86 | C87 | 0.9(6) | |
| C33 | C32 | C36 | Fe3 | -59.4(4) | C85 | C84 | C88 | Fe7 | 59.6(4) | |
| C33 | C32 | C36 | C35 | 0.2(6) | C85 | C84 | C88 | C87 | -0.6(6) | |
| C33 | C34 | C35 | Fe3 | 59.4(4) | C85 | C86 | C87 | Fe7 | -60.0(4) | |
| C33 | C34 | C35 | C36 | -0.2(6) | C85 | C86 | C87 | C88 | -1.3(6) | |
| C34 | C35 | C36 | Fe3 | 59.7(4) | C86 | C87 | C88 | Fe7 | -59.0(4) | |
| C34 | C35 | C36 | C32 | 0.0(6) | C86 | C87 | C88 | C84 | 1.2(6) | |
| C36 | C32 | C33 | Fe3 | 59.2(4) | C88 | C84 | C85 | Fe7 | -59.4(4) | |
| C36 | C32 | C33 | C34 | -0.3(6) | C88 | C84 | C85 | C86 | -0.2(6) | |
| C37 | C28 | C29 | Fe3 | 120.3(5) | C89 | C80 | C81 | Fe7 | 120.6(5) | |
| C37 | C28 | C29 | Si4 | 4.6(8) | C89 | C80 | C81 | Si8 | 5.5(8) | |
| C37 | C28 | C29 | C30 | 179.4(5) | C89 | C80 | C81 | C82 | 179.7(5) | |
| C38 | N2 | C37 | C28 | 165.0(4) | C90 | N4 | C89 | C80 | 167.6(4) | |
| C39 | N2 | C37 | C28 | -77.4(5) | C91 | N4 | C89 | C80 | -75.3(5) | |
| C40 | Si3 | O3 | Zn1 | 89.4(3) | C92 | Si7 | O7 | Zn3 | 83.5(3) | |
| C40 | Si3 | O3 | Zn2 | -132.8(2) | C92 | Si7 | O7 | Zn4 | -133.3(2) | |
| C40 | Si3 | C27 | Fe3 | -85.6(3) | C92 | Si7 | C79 | Fe7 | -89.7(3) | |
| C40 | Si3 | C27 | C28 | -176.2(4) | C92 | Si7 | C79 | C80 | -178.4(4) | |
| C40 | Si3 | C27 | C31 | 3.8(5) | C92 | Si7 | C79 | C83 | 0.2(5) | |
| C40 | C41 | C42 | Fe4 | -59.1(4) | C92 | C93 | C94 | Fe8 | 59.5(4) | |
| C40 | C41 | C42 | C43 | 0.5(6) | C92 | C93 | C94 | C95 | 0.4(6) | |
| C41 | C40 | C44 | Fe4 | 59.3(4) | C93 | C92 | C96 | Fe8 | -58.9(3) | |
| C41 | C40 | C44 | C43 | 0.5(6) | C93 | C92 | C96 | C95 | 0.5(6) | |
| C41 | C42 | C43 | Fe4 | -59.4(4) | C93 | C94 | C95 | Fe8 | 59.1(4) | |
| C41 | C42 | C43 | C44 | -0.2(7) | C93 | C94 | C95 | C96 | -0.1(6) | |
| C42 | C43 | C44 | Fe4 | -59.3(4) | C94 | C95 | C96 | Fe8 | 59.7(4) | |
| C42 | C43 | C44 | C40 | -0.2(7) | C94 | C95 | C96 | C92 | -0.3(6) | |
| C44 | C40 | C41 | Fe4 | -59.5(4) | C96 | C92 | C93 | Fe8 | 58.8(3) | |
| C44 | C40 | C41 | C42 | -0.6(6) | C96 | C92 | C93 | C94 | -0.6(6) | |
| C45 | C46 | C47 | Fe4 | 59.8(4) | C97 | C98 | C99 | Fe8 | -60.7(4) | |
| C45 | C46 | C47 | C48 | 0.4(7) | C97 | C98 | C99 | C100 | 0.0(7) | |
| C46 | C45 | C49 | Fe4 | -58.6(4) | C98 | C97 | C101 | Fe8 | 59.1(4) | |
| C46 | C45 | C49 | C48 | 0.4(7) | C98 | C97 | C101 | C100 | -0.1(7) | |
| C46 | C47 | C48 | Fe4 | 59.5(4) | C98 | C99 | C100 | Fe8 | -60.1(4) | |
| C46 | C47 | C48 | C49 | -0.2(7) | C98 | C99 | C100 | C101 | 0.0(7) | |
| C47 | C48 | C49 | Fe4 | 59.9(4) | C99 | C100 | C101 | Fe8 | -59.3(4) | |
| C47 | C48 | C49 | C45 | -0.1(7) | C99 | C100 | C101 | C97 | 0.1(7) | |
| C49 | C45 | C46 | Fe4 | 58.5(4) | C101 | C97 | C98 | Fe8 | -60.0(5) | |
| C49 | C45 | C46 | C47 | -0.5(7) | C101 | C97 | C98 | C99 | 0.0(7) | |
| C50 | Si4 | C29 | Fe3 | 57.8(4) | C102 | Si8 | C81 | Fe7 | 58.6(4) | |
| C50 | Si4 | C29 | C28 | 148.1(5) | C102 | Si8 | C81 | C80 | 148.6(5) | |
| C50 | Si4 | C29 | C30 | -26.0(5) | C102 | Si8 | C81 | C82 | -24.8(5) | |
| C51 | Si4 | C29 | Fe3 | 174.2(3) | C103 | Si8 | C81 | Fe7 | -64.3(4) | |
| C51 | Si4 | C29 | C28 | -95.4(5) | C103 | Si8 | C81 | C80 | 25.8(6) | |
| C51 | Si4 | C29 | C30 | 90.5(4) | C103 | Si8 | C81 | C82 | -147.7(4) | |
| C52 | Si4 | C29 | Fe3 | -64.1(4) | C104 | Si8 | C81 | Fe7 | 174.7(3) | |
| C52 | Si4 | C29 | C28 | 26.2(6) | C104 | Si8 | C81 | C80 | -95.3(5) | |
| C52 | Si4 | C29 | C30 | -147.9(4) | C104 | Si8 | C81 | C82 | 91.3(4) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H2 | 5999 | 12567 | 3259 | 39 |
| H4 | 8630 | 10137 | 986 | 34 |
| H4A | 8554 | 10341 | 4958 | 25 |
| H5 | 7219 | 10177 | 4573 | 27 |
| H6 | 5856 | 12750 | 4530 | 39 |
| H7 | 7114 | 13515 | 4467 | 47 |
| H8 | 7964 | 12939 | 5215 | 43 |
| H9 | 7278 | 11767 | 5751 | 50 |
| H10 | 5919 | 11665 | 5314 | 40 |
| H11A | 8603 | 12754 | 3623 | 23 |
| H11B | 7687 | 12676 | 3444 | 23 |
| H12A | 9795 | 11318 | 3320 | 36 |
| H12B | 9938 | 12258 | 3100 | 36 |
| H12C | 10021 | 11541 | 2691 | 36 |
| H13A | 8992 | 12537 | 2221 | 48 |
| H13B | 8848 | 13219 | 2659 | 48 |
| H13C | 8024 | 12887 | 2509 | 48 |
| H15 | 5939 | 9800 | 3223 | 35 |
| H16 | 4765 | 9094 | 3777 | 47 |
| H17 | 4244 | 9872 | 4623 | 46 |
| H18 | 5101 | 11056 | 4590 | 40 |
| H19 | 4581 | 11563 | 2678 | 80 |
| H20 | 3636 | 10440 | 2917 | 60 |
| H21 | 2746 | 10715 | 3813 | 60 |
| H22 | 3168 | 11985 | 4140 | 84 |
| H23 | 4279 | 12519 | 3437 | 98 |
| H24A | 10726 | 10527 | 4210 | 40 |
| H24B | 11236 | 11176 | 4415 | 40 |
| H24C | 10872 | 11381 | 3852 | 40 |
| H25A | 10103 | 13055 | 4589 | 48 |
| H25B | 9082 | 13196 | 4528 | 48 |
| H25C | 9809 | 13000 | 4018 | 48 |
| H26A | 9819 | 10785 | 5351 | 49 |
| H26B | 9104 | 11625 | 5482 | 49 |
| H26C | 10129 | 11655 | 5423 | 49 |
| H30 | 11748 | 10775 | 1738 | 21 |
| H31 | 10471 | 11581 | 1295 | 21 |
| H32 | 9659 | 9625 | 652 | 24 |
| H33 | 10199 | 8349 | 1273 | 28 |
| H34 | 11814 | 8302 | 1313 | 31 |
| H35 | 12277 | 9559 | 722 | 32 |
| H36 | 10946 | 10374 | 315 | 29 |
| H37A | 9706 | 8869 | 2458 | 20 |
| H37B | 8964 | 9366 | 2112 | 20 |
| H38A | 7745 | 9494 | 3359 | 42 |
| H38B | 8307 | 8700 | 3049 | 42 |
| H38C | 7683 | 9439 | 2740 | 42 |
| H39A | 9891 | 9876 | 3202 | 38 |
| H39B | 9525 | 9016 | 3395 | 38 |
| H39C | 9020 | 9899 | 3625 | 38 |
| H41 | 9148 | 11359 | 254 | 30 |
| H42 | 9211 | 12819 | -214 | 39 |
| H43 | 8747 | 13898 | 479 | 41 |
| H44 | 8383 | 13116 | 1380 | 34 |
| H45 | 6484 | 11853 | 1038 | 41 |
| H46 | 7088 | 11506 | 90 | 43 |
| H47 | 7262 | 12901 | -454 | 50 |
| H48 | 6788 | 14089 | 159 | 56 |
| H49 | 6305 | 13441 | 1090 | 51 |
| H50A | 12822 | 8971 | 1747 | 43 |
| H50B | 13265 | 8728 | 2284 | 43 |
| H50C | 12987 | 9708 | 2079 | 43 |
| H51A | 11776 | 10155 | 3139 | 47 |
| H51B | 12331 | 9240 | 3300 | 47 |
| H51C | 11281 | 9415 | 3427 | 47 |
| H52A | 10921 | 8085 | 2869 | 45 |
| H52B | 11946 | 7687 | 2753 | 45 |
| H52C | 11366 | 7895 | 2272 | 45 |
| H6A | 7385 | 5030 | 3908 | 36 |
| H8A | 9245 | 7268 | 1817 | 30 |
| H56 | 3426 | 6989 | 3339 | 20 |
| H57 | 4680 | 7194 | 3788 | 21 |
| H58 | 5562 | 4750 | 4399 | 27 |
| H59 | 5160 | 3845 | 3744 | 31 |
| H60 | 3535 | 4322 | 3677 | 33 |
| H61 | 2935 | 5521 | 4292 | 35 |
| H62 | 4200 | 5800 | 4723 | 30 |
| H63A | 5540 | 4633 | 2555 | 16 |
| H63B | 6268 | 4729 | 2913 | 16 |
| H64A | 7494 | 4905 | 1673 | 33 |
| H64B | 6952 | 4193 | 1950 | 33 |
| H64C | 7551 | 4577 | 2285 | 33 |
| H65A | 5317 | 5991 | 1847 | 30 |
| H65B | 5721 | 5077 | 1625 | 30 |
| H65C | 6192 | 5873 | 1424 | 30 |
| H67 | 6694 | 7992 | 3765 | 45 |
| H68 | 6243 | 8565 | 4679 | 59 |
| H69 | 5835 | 7363 | 5329 | 37 |
| H70 | 6008 | 6059 | 4822 | 31 |
| H71 | 8638 | 5977 | 4050 | 116 |
| H72 | 8775 | 7492 | 4071 | 130 |
| H73 | 8216 | 7969 | 5005 | 147 |
| H74 | 7826 | 6701 | 5571 | 127 |
| H75 | 8099 | 5439 | 4996 | 106 |
| H76A | 2432 | 5257 | 3255 | 35 |
| H76B | 1939 | 5774 | 2781 | 35 |
| H76C | 2311 | 6274 | 3184 | 35 |
| H77A | 3253 | 6983 | 2020 | 35 |
| H77B | 2818 | 6301 | 1786 | 35 |
| H77C | 3857 | 6265 | 1664 | 35 |
| H78A | 4361 | 4495 | 2090 | 38 |
| H78B | 3358 | 4372 | 2206 | 38 |
| H78C | 3963 | 4162 | 2674 | 38 |
| H82 | 6583 | 6655 | 126 | 18 |
| H83 | 7968 | 5895 | 477 | 19 |
| H84 | 7914 | 9149 | 705 | 40 |
| H85 | 9230 | 7950 | 556 | 29 |
| H86 | 9109 | 7220 | -263 | 28 |
| H87 | 7720 | 8009 | -638 | 37 |
| H88 | 6984 | 9166 | -27 | 44 |
| H89A | 6445 | 8574 | 1518 | 19 |
| H89B | 7378 | 8113 | 1684 | 19 |
| H90A | 6087 | 7963 | 2909 | 36 |
| H90B | 6204 | 8760 | 2489 | 36 |
| H90C | 7048 | 8078 | 2628 | 36 |
| H91A | 5322 | 7444 | 1791 | 30 |
| H91B | 5132 | 8340 | 2053 | 30 |
| H91C | 5103 | 7477 | 2426 | 30 |
| H93 | 9398 | 4540 | 1817 | 27 |
| H94 | 10505 | 3619 | 1180 | 36 |
| H95 | 10806 | 4518 | 323 | 38 |
| H96 | 9891 | 5994 | 419 | 29 |
| H97 | 10667 | 6313 | 2021 | 54 |
| H98 | 11329 | 4747 | 2192 | 63 |
| H99 | 12319 | 4292 | 1334 | 51 |
| H100 | 12242 | 5555 | 679 | 47 |
| H101 | 11239 | 6789 | 1090 | 50 |
| H10A | 5922 | 8413 | -340 | 41 |
| H10B | 4871 | 8655 | -266 | 41 |
| H10C | 5348 | 7675 | -251 | 41 |
| H10D | 5133 | 9336 | 1175 | 51 |
| H10E | 4814 | 9726 | 617 | 51 |
| H10F | 5840 | 9524 | 674 | 51 |
| H10G | 4386 | 7247 | 816 | 39 |
| H10H | 3830 | 8193 | 749 | 39 |
| H10I | 4269 | 7880 | 1281 | 39 |
| H10J | 3068 | 11093 | 1393 | 204 |
| H10K | 3255 | 11204 | 1982 | 204 |
| H10L | 4056 | 11020 | 1511 | 204 |
| H10M | 4174 | 12648 | 1928 | 209 |
| H10N | 4139 | 13184 | 1361 | 209 |
| H10O | 4709 | 12240 | 1398 | 209 |
| H10P | 11581 | 2993 | 1878 | 96 |
| H10Q | 10810 | 3503 | 2277 | 96 |
| H10R | 10739 | 2582 | 2117 | 96 |
| H11C | 11345 | 3506 | 3155 | 136 |
| H11D | 12255 | 3470 | 2766 | 136 |
| H11E | 12182 | 2799 | 3275 | 136 |
| H1BA | 10804 | 4920 | 3804 | 73 |
| H1BB | 9904 | 5283 | 4167 | 73 |
| H1BC | 10651 | 4606 | 4424 | 73 |
| H1CA | 10155 | 6977 | 4169 | 68 |
| H1CB | 10601 | 6552 | 3626 | 68 |
| H1CC | 11172 | 6975 | 3959 | 68 |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| O10A | 0.583(7) | C109 | 0.583(7) | C108 | 0.583(7) | ||
| H10P | 0.583(7) | H10Q | 0.583(7) | H10R | 0.583(7) | ||
| C110 | 0.583(7) | H11C | 0.583(7) | H11D | 0.583(7) | ||
| H11E | 0.583(7) | O10B | 0.417(7) | C1A | 0.417(7) | ||
| C1B | 0.417(7) | H1BA | 0.417(7) | H1BB | 0.417(7) | ||
| H1BC | 0.417(7) | C1C | 0.417(7) | H1CA | 0.417(7) | ||
| H1CB | 0.417(7) | H1CC | 0.417(7) |
Experimental
Single crystals of C55H74Br2Fe4N2O5Si4Zn2 [mo_B0009_0m] were []. A suitable crystal was selected and [] on a Bruker D8 Venture diffractometer. The crystal was kept at 100 K during data collection. Using Olex2 [1], the structure was solved with the ShelXS [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [mo_B0009_0m]
Crystal Data for C55H74Br2Fe4N2O5Si4Zn2 (M =1469.48 g/mol): triclinic, space group P-1 (no. 2), a = 15.6617(9) Å, b = 16.0370(10) Å, c = 25.3913(15) Å, α = 84.162(2)°, β = 81.2451(19)°, γ = 78.6115(19)°, V = 6162.1(6) Å3, Z = 4, T = 100 K, μ(MoKα) = 3.103 mm-1, Dcalc = 1.584 g/cm3, 318170 reflections measured (4.28° ≤ 2Θ ≤ 57.544°), 32013 unique (Rint = 0.1341, Rsigma = 0.0853) which were used in all calculations. The final R1 was 0.0624 (I > 2σ(I)) and wR2 was 0.1396 (all data).
Refinement model description
Number of restraints - 120, 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) groups
2. Restrained distances
C106-C105
2.59 with sigma of 0.02
C109-C110
2.59 with sigma of 0.02
C1A-C1C
2.59 with sigma of 0.02
C106-C107 ≈ C107-C105
with sigma of 0.02
C106-O9 ≈ C105-O9
with sigma of 0.04
C109-C108 ≈ C108-C110
with sigma of 0.02
C109-O10A ≈ C110-O10A
with sigma of 0.04
C1A-C1B ≈ C1B-C1C
with sigma of 0.02
C1A-O10B ≈ C1C-O10B
with sigma of 0.04
3. Restrained planarity
O9, C106, C107, C105
with sigma of 0.1
O10A, C109, C108, C110
with sigma of 0.1
O10B, C1A, C1B, C1C
with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O9 ≈ C106 ≈ C107 ≈ C105: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O10A ≈ C109 ≈ C108 ≈ C110: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O10B ≈ C1A ≈ C1B ≈ C1C: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Rigid body (RIGU) restrains
O9, C106, C107, C105
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
O10A, C109, C108, C110
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
O10B, C1A, C1B, C1C
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
Sof(O10B)=Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=
Sof(H1CB)=Sof(H1CC)=1-FVAR(1)
Sof(O10A)=Sof(C109)=Sof(C108)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C110)=
Sof(H11C)=Sof(H11D)=Sof(H11E)=FVAR(1)
7.a Free rotating group:
O9(C106,C107,C105), O10A(C109,C108,C110), O10B(C1A,C1B,C1C)
7.b Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C37(H37A,H37B), C63(H63A,H63B), C89(H89A,H89B)
7.c Aromatic/amide H refined with riding coordinates:
C4(H4A), 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.d 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), 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), C107(H10J,H10K,H10L), C105(H10M,
H10N,H10O), C108(H10P,H10Q,H10R), C110(H11C,H11D,H11E), C1B(H1BA,H1BB,H1BC),
C1C(H1CA,H1CB,H1CC)
7.e Idealised tetrahedral OH refined as rotating group:
O2(H2), O4(H4), O6(H6A), O8(H8A)
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.