mo_B0163_0m

Table 1 Crystal data and structure refinement for mo_B0163_0m.
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

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mo_B0163_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(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)
Fe34104.0(4)6178.6(3)7542.0(2)19.45(11)
Fe41723.8(4)7690.9(3)8915.5(2)21.31(11)
Si1-404.7(7)6606.7(5)7919.3(4)16.08(18)
Si21673.4(7)7134.4(5)7735.1(4)16.33(18)
Si3-3142.0(9)6161.8(7)9850.2(5)27.6(2)
Si44785.9(8)6482.9(7)6181.9(4)27.1(2)
O1825.2(18)6537.1(14)7982.1(10)18.4(5)
O2-895.3(18)7477.6(14)7640.3(10)18.8(5)
O31219.2(19)7927.8(14)7289.1(10)21.1(5)
N1-2521(2)7739.8(17)8155.7(13)19.8(6)
N22503(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)
C19384(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)
C22272(4)5810(3)6115.4(18)36.5(10)
C23898(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)
C272617(3)6659(2)7370.3(14)16.8(6)
C283306(3)7003(2)6932.9(14)18.2(7)
C293816(3)6431(2)6732.6(14)19.4(7)
C303434(3)5729(2)7056.1(15)21.0(7)
C312718(3)5867(2)7437.7(15)19.6(7)
C324744(3)6593(3)8061.4(18)36.5(10)
C335444(3)6528(3)7648.5(18)35.2(10)
C345593(3)5753(3)7690.5(17)35(1)
C354978(3)5339(3)8128.7(18)38.9(11)
C364458(3)5871(3)8352.2(17)37.7(11)
C373451(3)7832(2)6740.0(15)22.7(7)
C382605(4)9148(2)6371.6(18)33.3(9)
C392229(3)8211(2)5969.9(16)29.1(8)
C402281(3)7286(2)8306.6(14)20.4(7)
C412517(3)6743(2)8839.7(16)26.4(8)
C423098(3)7078(3)9122.5(17)31.9(9)
C433225(3)7825(3)8775.9(17)29.9(9)
C442720(3)7959(2)8275.1(16)23.1(7)
C45185(3)7918(2)8832.5(17)28.6(8)
C46442(3)7356(2)9349.6(17)29.1(9)
C471037(3)7681(2)9635.3(16)28.5(8)
C481151(3)8438(2)9288.1(16)25.4(8)
C49620(3)8588(2)8794.2(16)26.0(8)
C505925(4)6932(3)6247(2)44.2(12)
C514205(4)7049(4)5512.1(19)58.2(17)
C525219(4)5492(3)6209(2)43.6(12)
Br34262.3(3)-590.7(2)7483.3(2)21.92(8)
Br44125.5(4)850.8(2)6044.5(2)35.28(10)
Zn24443.9(3)721.1(2)6973.1(2)16.90(8)
Fe52252.0(4)2721.2(3)8384.9(2)15.16(10)
Fe63460.4(4)3536.5(3)6067.5(2)16.67(10)
Fe78187.2(4)2643.5(3)6922.8(2)23.70(12)
Fe86266.7(4)298.4(3)8709.9(2)15.47(10)
Si51194.8(7)1268.5(6)9418.6(4)19.56(19)
Si63746.5(6)2104.9(5)7401.0(4)11.99(16)
Si75982.1(6)1631.7(5)7340.6(4)12.53(17)
Si88581.3(9)3262.1(8)5471.8(5)34.2(3)
O1L-4745(4)3323(5)8933(3)113(2)
O1W197(5)10560(4)6230(5)153(4)
O2LA2801(9)9884(7)4961(5)105(4)
C5LA2534(10)10539(6)4910(5)110(6)
C6LA3140(20)11174(9)4583(14)330(20)
C4LA1566(15)10776(12)5156(11)202(13)
O2LB5155(11)11176(9)4430(6)133(7)
C5LB4466(9)10926(6)4289(4)111(8)
C4LB4268(14)11063(11)3698(5)100(7)
C6LB3767(13)10440(10)4692(6)92(6)
O2W1478(5)11622(4)6182(2)97.9(19)
O44961.2(17)2138.7(13)7454.4(9)14.5(4)
O53510.8(17)1365.5(13)7271.7(10)15.3(5)
O65747.7(18)1066.3(14)7031.5(10)17.6(5)
N32064(2)727.4(16)7893.7(12)16.8(6)
N46989(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)
C533204(2)1993.6(18)8095.2(13)13.7(6)
C542285(2)1672.9(18)8325.3(13)13.5(6)
C552195(3)1613.6(19)8893.6(14)16.8(6)
C563074(3)1914(2)9001.2(14)17.5(7)
C573676(2)2143.1(19)8521.9(14)15.5(6)
C581541(3)3598(2)7754.2(16)26.4(8)
C59860(3)3342(2)8197.6(17)27.1(8)
C601273(3)3437(2)8658.5(17)30.6(9)
C612206(4)3742(2)8501.4(19)33.9(10)
C622371(3)3842(2)7944.5(18)30.7(9)
C631576(2)1417.4(19)8011.5(14)16.6(6)
C642301(3)65(2)8398.1(15)22.2(7)
C651438(3)517(2)7521.4(17)26.5(8)
C663188(2)3005.0(19)6886.3(13)14.6(6)
C672295(3)3103(2)6567.7(14)18.6(7)
C682043(3)3896(2)6273.8(15)21.6(7)
C692775(3)4299(2)6402.6(15)20.8(7)
C703480(3)3756.4(19)6775.4(14)17.5(7)
C714586(4)2876(3)5835.7(17)39.7(12)
C723689(4)2956(3)5535.0(17)36.6(10)
C733428(3)3737(3)5248.7(15)29.7(9)
C744155(3)4150(2)5367.0(15)28.6(8)
C754880(3)3607(3)5733.6(17)35(1)
C76-125(3)1632(3)9164.2(16)30.1(9)
C771412(3)1565(3)10008.3(17)33.3(9)
C781332(4)206(3)9681(2)41.1(11)
C796767(3)2338(2)6862.8(14)18.5(7)
C807467(3)2227(2)6444.3(14)22.3(7)
C817803(3)2941(2)6112.9(16)26.9(8)
C827332(3)3485(2)6342.6(17)30.2(9)
C836704(3)3124(2)6794.0(17)24.7(8)
C848675(3)2171(3)7717.0(17)36.1(11)
C859183(3)1773(3)7400(2)37.2(10)
C869706(3)2290(3)6986(2)33.2(9)
C879516(3)3025(2)7039.1(17)28.2(8)
C888861(3)2956(3)7491.1(18)35.3(10)
C897815(3)1462(2)6405.4(15)27.1(8)
C906649(3)1583(3)5656.3(16)36.9(11)
C917293(4)320(3)6275.5(19)38.7(11)
C926648(2)1130.4(19)8000.3(13)15.5(6)
C937366(3)466(2)8119.4(15)20.7(7)
C947806(3)306(2)8640.4(16)28.8(9)
C957358(3)869(2)8853.5(16)29.5(9)
C966654(3)1370(2)8465.1(14)22.5(7)
C974804(3)133(2)8628.5(17)27.8(8)
C985453(3)-545(2)8687.1(16)23.6(7)
C995967(3)-767(2)9194.1(15)23.0(7)
C1005636(3)-234(2)9452.1(15)26.9(8)
C1014910(3)328(2)9101.2(17)30.3(9)
C1027733(4)3995(4)4976(2)57.5(16)
C1039711(5)3669(5)5578(2)69(2)
C1049017(6)2489(4)5191(3)69(2)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for mo_B0163_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Br173.0(4)37.7(2)22.5(2)-6.38(18)-4.6(2)23.1(2)
Br223.45(18)19.18(17)34.7(2)-12.99(15)-2.12(15)3.10(14)
Zn122.7(2)15.82(19)20.7(2)-4.42(16)2.94(16)1.86(16)
Fe116.7(2)12.5(2)23.6(3)-4.07(19)-2.50(19)-0.42(18)
Fe219.0(3)27.4(3)23.7(3)-14.8(2)2.4(2)0.1(2)
Fe312.1(2)29.8(3)15.9(2)-7.4(2)0.82(18)-2.1(2)
Fe426.8(3)21.6(3)18.2(2)-9.4(2)2.5(2)-6.4(2)
Si114.1(4)15.2(4)19.8(4)-7.8(4)1.4(3)-0.2(3)
Si215.5(4)17.1(4)17.1(4)-6.9(4)2.3(3)-2.5(3)
Si334.2(6)29.1(6)22.6(5)-11.7(4)10.0(4)-10.3(5)
Si418.6(5)42.6(6)18.4(5)-9.9(5)3.9(4)-0.1(4)
O113.8(11)17.3(12)23.7(13)-7.4(10)2.5(9)-0.8(9)
O217.5(12)17.0(12)20.7(12)-5.9(10)2.2(9)0.3(9)
O320.5(13)18.9(12)21.6(13)-5.3(10)3.5(10)-0.1(10)
N117.4(14)16.5(14)22.6(15)-4.4(12)-0.2(12)2.3(11)
N227.4(17)21.3(15)20.3(15)-5.2(12)1.0(13)-6.4(13)
C114.6(15)13.6(15)21.5(17)-5.7(13)-2.7(13)-0.8(12)
C215.0(15)12.8(15)20.1(16)-6.1(13)0.6(12)-2.4(12)
C324.5(18)15.0(15)17.9(16)-7.2(13)0.0(13)-4.5(13)
C428.1(19)19.7(17)19.6(17)-1.0(14)-6.7(14)-7.1(15)
C517.5(17)16.7(16)26.0(18)-3.6(14)-5.1(14)-1.9(13)
C682(5)30(3)64(4)-13(3)-25(3)-16(3)
C726(2)25(2)146(7)-41(3)-18(3)-1.2(19)
C8191(9)48(3)58(4)-41(3)83(5)-91(5)
C950(3)18(2)67(4)-13(2)-28(3)7.2(19)
C1072(4)27(2)54(3)-23(2)22(3)-22(2)
C1115.4(16)16.4(16)22.4(17)-4.5(13)-1.7(13)-0.5(12)
C1230(2)18.2(17)30(2)-12.1(15)5.5(16)0.5(15)
C1326(2)23.3(19)31(2)0.3(16)-7.3(16)6.7(15)
C1419.7(17)22.2(17)22.5(17)-10.9(14)5.6(14)-3.5(14)
C1519.1(18)43(2)37(2)-28.2(19)5.3(16)-4.6(16)
C1631(2)52(3)44(3)-33(2)11.5(19)-22(2)
C1751(3)26(2)37(2)-19.3(18)11(2)-11.5(19)
C1834(2)21.1(18)26.2(19)-10.3(15)3.9(16)0.3(16)
C1940(2)43(2)25(2)-15.0(19)8.3(18)-12(2)
C2041(3)39(2)27(2)-9.3(19)-0.9(18)4(2)
C2138(2)55(3)24(2)-17(2)-3.3(18)-4(2)
C2239(2)47(3)30(2)-23(2)8.9(18)-2(2)
C2323(2)55(3)28(2)-15(2)6.4(16)-2.6(19)
C24181(9)27(3)40(3)0(2)52(4)13(4)
C2579(4)27(2)53(3)-15(2)38(3)-8(2)
C2639(3)259(13)106(6)-134(8)44(4)-67(5)
C2714.9(15)19.2(16)16.8(16)-7.1(13)-0.3(12)-1.5(13)
C2815.4(16)23.1(17)16.8(16)-7.2(14)-0.7(12)-3.4(13)
C2915.0(16)29.4(19)16.5(16)-11.1(14)0.4(13)-2.7(14)
C3016.6(16)23.3(17)27.1(18)-14.2(15)1.2(14)-0.8(13)
C3113.5(16)21.7(17)24.9(18)-9.4(14)2.5(13)-3.4(13)
C3221(2)65(3)32(2)-27(2)-5.1(16)-3(2)
C3318.9(19)62(3)29(2)-20(2)-2.4(16)-11.5(19)
C3416.1(18)63(3)25(2)-17(2)-4.7(15)6.4(19)
C3529(2)51(3)25(2)-2.3(19)-5.6(17)7(2)
C3622(2)68(3)19.0(19)-12(2)-2.5(15)2(2)
C3721.2(18)25.8(18)21.5(17)-6.9(15)3.2(14)-9.0(14)
C3848(3)20.8(19)29(2)-5.1(16)2.6(19)-7.2(18)
C3935(2)29(2)22.3(19)-7.1(16)-3.0(16)-5.1(17)
C4022.0(17)22.8(17)18.0(16)-9.4(14)2.4(13)-2.7(14)
C4134(2)25.0(19)21.1(18)-9.6(15)1.5(15)-1.1(16)
C4234(2)40(2)23.1(19)-14.8(18)-6.6(16)4.6(18)
C4325(2)39(2)33(2)-20.8(19)-0.7(16)-6.8(17)
C4423.6(18)25.1(18)24.2(18)-12.0(15)4.1(14)-7.2(15)
C4525(2)37(2)31(2)-18.6(18)5.6(16)-8.6(17)
C4635(2)28(2)28(2)-13.7(17)13.7(17)-13.8(17)
C4741(2)27(2)20.4(18)-11.1(16)5.7(16)-6.2(17)
C4834(2)22.3(18)25.1(19)-13.9(15)5.1(16)-6.6(15)
C4929(2)25.2(19)25.9(19)-11.3(16)2.7(15)-3.5(15)
C5027(2)56(3)45(3)-11(2)14(2)-14(2)
C5140(3)101(5)20(2)-15(3)1.0(19)23(3)
C5235(2)56(3)45(3)-27(2)18(2)-3(2)
Br322.64(17)18.85(16)24.18(18)-7.29(14)-2.91(14)-1.38(13)
Br459.9(3)30.7(2)18.87(18)-11.67(16)-7.90(18)-6.53(19)
Zn218.06(19)18.62(19)15.98(18)-9.20(15)-0.67(15)0.45(15)
Fe513.5(2)15.3(2)16.0(2)-6.15(18)2.62(17)1.99(17)
Fe615.1(2)18.5(2)13.2(2)-2.60(18)0.31(17)2.05(18)
Fe713.3(2)27.1(3)24.3(3)0.0(2)-1.2(2)-4.8(2)
Fe816.1(2)16.3(2)11.8(2)-3.13(18)-0.42(17)1.52(18)
Si515.6(4)23.7(5)15.7(4)-3.4(4)4.3(3)0.0(4)
Si69.8(4)13.3(4)12.2(4)-4.1(3)0.7(3)0.5(3)
Si79.2(4)15.9(4)11.2(4)-3.9(3)0.5(3)1.1(3)
Si826.8(6)41.4(7)23.9(6)1.2(5)5.0(4)-3.4(5)
O1L54(3)198(8)115(5)-83(5)32(3)-37(4)
O1W73(4)79(4)288(12)-41(6)-11(6)3(3)
O2W129(6)83(4)78(4)-27(3)24(4)-10(4)
O410(1)16.3(11)17.5(11)-6.9(9)2.2(9)-0.4(9)
O513.2(11)16.5(11)17.6(11)-8.4(9)0.4(9)0.2(9)
O615.3(11)23.8(12)14.9(11)-9.5(10)0.4(9)1.0(9)
N312.5(13)17.2(14)21.0(14)-7.0(12)-0.8(11)-1.3(11)
N425.7(17)42(2)15.6(15)-12.7(14)-0.9(12)9.1(15)
C1L144(8)40(3)146(8)-48(5)-83(7)17(4)
C2L110(7)73(5)91(6)-39(5)-10(5)-26(5)
C3L144(9)88(6)111(8)-55(6)40(7)-23(6)
C5310.3(14)15.2(15)15.6(15)-6.3(12)-0.2(11)1.9(11)
C549.6(14)15.6(15)14.2(15)-5.2(12)-0.3(11)2.4(11)
C5514.4(15)17.1(16)16.4(16)-4.4(13)2.1(12)2.3(12)
C5615.8(16)20.6(16)15.0(15)-6.4(13)-0.8(12)2.4(13)
C5711.0(14)18.2(16)18.2(16)-8.3(13)0.9(12)0.6(12)
C5833(2)19.6(17)20.5(18)-4.5(14)0.6(15)12.7(15)
C5919.1(18)24.0(19)33(2)-7.2(16)1.4(15)9.8(15)
C6038(2)25.1(19)24.2(19)-8.7(16)9.9(17)11.5(17)
C6144(3)21.0(19)40(2)-16.8(18)-2.5(19)3.5(17)
C6235(2)14.7(17)37(2)-5.2(16)12.3(18)-1.2(15)
C6311.1(15)17.4(16)19.6(16)-5.2(13)-0.3(12)1.0(12)
C6421.2(18)17.1(16)23.0(18)-0.4(14)1.2(14)-2.8(13)
C6521.2(18)29(2)34(2)-15.3(17)-6.8(15)-3.3(15)
C6612.2(15)15.8(15)14.0(15)-4.4(12)2.9(12)1.6(12)
C6712.7(15)21.2(17)19.9(16)-5.1(14)-0.6(13)-0.1(13)
C6815.8(16)23.4(18)19.7(17)-1.9(14)-1.6(13)4.1(13)
C6922.6(18)15.5(16)22.1(17)-5.8(14)1.6(14)2.9(13)
C7018.2(16)17.6(16)16.0(16)-5.1(13)-0.3(13)-1.3(13)
C7144(3)38(2)23(2)-2.1(18)13.3(18)19(2)
C7259(3)32(2)19.7(19)-11.5(17)11.4(19)-3(2)
C7335(2)38(2)13.7(17)-6.2(16)0.4(15)-1.1(18)
C7431(2)31(2)17.9(18)-2.3(15)9.1(15)-1.5(16)
C7518.2(19)57(3)23(2)-8.9(19)7.1(15)2.1(18)
C7617.8(18)45(2)23.1(19)-7.1(17)4.4(15)-4.3(17)
C7725(2)53(3)21.2(19)-13.2(19)5.7(16)-4.0(19)
C7849(3)28(2)37(2)-2.6(19)21(2)-2(2)
C7911.4(15)23.3(17)16.6(16)-2.2(13)-1.5(12)0.1(13)
C8013.9(16)33(2)13.5(16)-1.0(14)-1.4(12)-0.6(14)
C8116.6(17)35(2)20.8(18)0.5(16)0.5(14)-1.5(15)
C8223.8(19)25.2(19)32(2)4.8(16)-3.5(16)-7.6(16)
C8315.8(17)21.9(18)31(2)-2.5(15)-2.7(14)-1.6(14)
C8424(2)52(3)22.3(19)4.6(18)-8.1(16)-18.2(19)
C8525(2)37(2)42(3)-2(2)-15.9(18)-3.0(18)
C8615.4(18)37(2)45(3)-11(2)-8.6(17)-1.7(16)
C8714.5(17)37(2)32(2)-8.0(17)1.9(15)-11.4(15)
C8823(2)52(3)32(2)-14(2)3.0(17)-12.0(19)
C8918.5(18)43(2)16.3(17)-9.0(16)1.0(14)6.0(16)
C9032(2)59(3)16.3(18)-13.7(19)-3.3(16)10(2)
C9142(3)43(3)35(2)-24(2)-3.6(19)13(2)
C9214.3(15)17.8(15)12.4(15)-3.0(12)-0.2(12)-1.0(12)
C9314.8(16)23.6(17)19.0(17)-3.3(14)2.9(13)2.2(13)
C9415.5(17)34(2)25.4(19)4.3(16)-6.0(14)-1.9(15)
C9535(2)35(2)17.5(18)-3.6(16)-7.5(16)-12.8(18)
C9631(2)20.4(17)16.3(16)-5.6(14)-1.9(14)-4.4(15)
C9715.3(17)31(2)26.7(19)3.0(16)-0.2(14)-1.5(15)
C9823.0(18)21.8(18)24.5(18)-4.7(15)-3.1(14)-5.9(14)
C9925.8(19)18.2(17)20.7(17)-1.8(14)-2.1(14)-0.1(14)
C10035(2)24.9(19)15.2(17)-1.0(14)8.9(15)-1.6(16)
C10129(2)25.6(19)28(2)-2.7(16)14.7(16)4.5(16)
C10243(3)70(4)32(3)13(2)10(2)4(3)
C10355(4)120(6)36(3)-22(3)16(3)-48(4)
C10485(5)66(4)50(3)-17(3)43(3)-14(3)

 

Table 4 Bond Lengths for mo_B0163_0m.
AtomAtomLength/Å AtomAtomLength/Å
Br1Zn12.3969(6) Fe5C542.032(3)
Br2Zn12.4141(5) Fe5C552.057(3)
Zn1O21.962(2) Fe5C562.039(3)
Zn1O31.953(3) Fe5C572.049(3)
Fe1C12.078(3) Fe5C582.052(4)
Fe1C22.035(3) Fe5C592.048(4)
Fe1C32.051(3) Fe5C602.049(4)
Fe1C42.036(4) Fe5C612.045(4)
Fe1C52.051(4) Fe5C622.045(4)
Fe1C62.056(6) Fe6C662.062(3)
Fe1C72.032(5) Fe6C672.042(3)
Fe1C82.009(4) Fe6C682.041(4)
Fe1C92.028(4) Fe6C692.040(4)
Fe1C102.048(5) Fe6C702.037(3)
Fe2C142.060(4) Fe6C712.040(4)
Fe2C152.029(4) Fe6C722.044(4)
Fe2C162.028(4) Fe6C732.043(4)
Fe2C172.029(4) Fe6C742.045(4)
Fe2C182.032(4) Fe6C752.044(4)
Fe2C192.038(5) Fe7C792.067(3)
Fe2C202.041(5) Fe7C802.019(4)
Fe2C212.040(4) Fe7C812.066(4)
Fe2C222.039(4) Fe7C822.039(4)
Fe2C232.042(4) Fe7C832.059(4)
Fe3C272.073(3) Fe7C842.055(4)
Fe3C282.027(4) Fe7C852.050(4)
Fe3C292.046(3) Fe7C862.046(4)
Fe3C302.040(4) Fe7C872.059(4)
Fe3C312.058(4) Fe7C882.054(5)
Fe3C322.046(4) Fe8C922.060(3)
Fe3C332.036(4) Fe8C932.049(4)
Fe3C342.046(4) Fe8C942.049(4)
Fe3C352.058(4) Fe8C952.029(4)
Fe3C362.054(4) Fe8C962.019(4)
Fe4C402.069(4) Fe8C972.039(4)
Fe4C412.031(4) Fe8C982.047(4)
Fe4C422.028(4) Fe8C992.043(4)
Fe4C432.044(4) Fe8C1002.045(4)
Fe4C442.048(4) Fe8C1012.040(4)
Fe4C452.045(4) Si5C551.872(4)
Fe4C462.045(4) Si5C761.869(4)
Fe4C472.053(4) Si5C771.860(4)
Fe4C482.037(4) Si5C781.866(5)
Fe4C492.047(4) Si6O41.639(2)
Si1O11.636(3) Si6O51.613(2)
Si1O21.614(3) Si6C531.877(3)
Si1C11.872(4) Si6C661.854(3)
Si1C141.845(4) Si7O41.643(2)
Si2O11.641(3) Si7O61.610(3)
Si2O31.610(3) Si7C791.867(4)
Si2C271.874(4) Si7C921.859(3)
Si2C401.853(4) Si8C811.883(4)
Si3C31.879(4) Si8C1021.836(5)
Si3C241.850(6) Si8C1031.840(6)
Si3C251.831(5) Si8C1041.873(6)
Si3C261.855(6) O1LC2L1.166(11)
Si4C291.877(4) O2LAC5LA1.2065
Si4C501.864(5) C5LAC6LA1.5049
Si4C511.851(5) C5LAC4LA1.5035
Si4C521.867(5) O2LBC5LB1.2055
N1C111.508(4) C5LBC4LB1.5042
N1C121.479(5) C5LBC6LB1.5046
N1C131.485(5) N3C631.506(4)
N2C371.512(5) N3C641.481(4)
N2C381.493(5) N3C651.490(5)
N2C391.487(5) N4C891.505(5)
C1C21.448(5) N4C901.479(5)
C1C51.433(5) N4C911.488(6)
C2C31.447(5) C1LC2L1.447(11)
C2C111.499(5) C2LC3L1.525(12)
C3C41.435(5) C53C541.443(4)
C4C51.425(5) C53C571.430(5)
C6C71.321(10) C54C551.453(5)
C6C101.282(9) C54C631.499(5)
C7C81.482(11) C55C561.437(5)
C8C91.474(10) C56C571.421(5)
C9C101.330(8) C58C591.422(6)
C14C151.436(5) C58C621.416(6)
C14C181.442(5) C59C601.422(6)
C15C161.432(6) C60C611.414(7)
C16C171.424(7) C61C621.414(6)
C17C181.419(6) C66C671.438(5)
C19C201.414(7) C66C701.442(5)
C19C231.415(7) C67C681.430(5)
C20C211.422(7) C68C691.423(5)
C21C221.420(7) C69C701.425(5)
C22C231.420(7) C71C721.422(7)
C27C281.451(5) C71C751.410(7)
C27C311.430(5) C72C731.408(6)
C28C291.444(5) C73C741.418(6)
C28C371.500(5) C74C751.434(6)
C29C301.439(5) C79C801.461(5)
C30C311.419(5) C79C831.422(5)
C32C331.424(6) C80C811.436(5)
C32C361.398(7) C80C891.497(6)
C33C341.417(7) C81C821.432(6)
C34C351.429(6) C82C831.430(5)
C35C361.427(7) C84C851.403(7)
C40C411.435(5) C84C881.438(7)
C40C441.436(5) C85C861.404(6)
C41C421.428(6) C86C871.432(6)
C42C431.410(6) C87C881.416(6)
C43C441.428(6) C92C931.431(5)
C45C461.422(6) C92C961.438(5)
C45C491.423(6) C93C941.426(5)
C46C471.431(6) C94C951.423(6)
C47C481.421(6) C95C961.416(5)
C48C491.424(6) C97C981.419(6)
Br3Zn22.4028(5) C97C1011.425(6)
Br4Zn22.4075(6) C98C991.424(5)
Zn2O51.960(2) C99C1001.416(5)
Zn2O61.954(2) C100C1011.433(6)
Fe5C532.070(3)    

 

Table 5 Bond Angles for mo_B0163_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
Br1Zn1Br2104.83(2) O6Zn2O5101.95(10)
O2Zn1Br1117.17(8) C54Fe5C5341.18(12)
O2Zn1Br2107.03(7) C54Fe5C5541.62(13)
O3Zn1Br1108.91(8) C54Fe5C5668.68(13)
O3Zn1Br2117.32(8) C54Fe5C5768.48(13)
O3Zn1O2102.16(10) C54Fe5C58115.11(15)
C2Fe1C141.21(13) C54Fe5C59112.41(15)
C2Fe1C341.47(13) C54Fe5C60137.66(16)
C2Fe1C468.57(14) C54Fe5C61176.06(16)
C2Fe1C568.39(14) C54Fe5C62143.49(15)
C2Fe1C6113.79(19) C55Fe5C5370.14(13)
C2Fe1C10138.33(19) C56Fe5C5368.85(13)
C3Fe1C170.19(14) C56Fe5C5541.07(14)
C3Fe1C6141.6(2) C56Fe5C5740.69(13)
C4Fe1C168.97(14) C56Fe5C58174.33(16)
C4Fe1C341.09(15) C56Fe5C59143.10(15)
C4Fe1C540.80(15) C56Fe5C60112.31(15)
C4Fe1C6177.2(2) C56Fe5C61108.34(17)
C4Fe1C10140.9(2) C56Fe5C62134.05(17)
C5Fe1C140.63(13) C57Fe5C5340.63(12)
C5Fe1C369.38(15) C57Fe5C5569.33(13)
C5Fe1C6138.1(2) C57Fe5C58135.59(15)
C6Fe1C1111.7(2) C57Fe5C60141.11(16)
C7Fe1C1137.8(2) C58Fe5C53110.90(14)
C7Fe1C2112.91(18) C58Fe5C55144.54(16)
C7Fe1C3114.4(2) C59Fe5C53137.69(15)
C7Fe1C4143.4(3) C59Fe5C55113.92(15)
C7Fe1C5175.7(3) C59Fe5C57176.19(15)
C7Fe1C637.7(3) C59Fe5C5840.59(16)
C7Fe1C1063.5(2) C59Fe5C6040.61(17)
C8Fe1C1177.7(3) C60Fe5C53178.23(16)
C8Fe1C2141.1(3) C60Fe5C55109.77(15)
C8Fe1C3111.77(19) C60Fe5C5868.09(16)
C8Fe1C4111.5(2) C61Fe5C53140.86(17)
C8Fe1C5138.4(3) C61Fe5C55134.44(16)
C8Fe1C667.7(3) C61Fe5C57111.13(17)
C8Fe1C743.0(3) C61Fe5C5868.07(17)
C8Fe1C942.8(3) C61Fe5C5968.25(18)
C8Fe1C1067.1(2) C61Fe5C6040.42(19)
C9Fe1C1134.8(2) C61Fe5C6240.44(18)
C9Fe1C2175.6(2) C62Fe5C53112.29(15)
C9Fe1C3142.2(2) C62Fe5C55174.15(17)
C9Fe1C4112.85(18) C62Fe5C57108.77(16)
C9Fe1C5109.72(18) C62Fe5C5840.43(18)
C9Fe1C664.7(2) C62Fe5C5968.19(17)
C9Fe1C768.7(2) C62Fe5C6067.98(16)
C9Fe1C1038.1(2) C67Fe6C6641.02(13)
C10Fe1C1110.95(17) C67Fe6C72106.96(18)
C10Fe1C3177.9(2) C67Fe6C73121.62(16)
C10Fe1C5112.7(2) C67Fe6C74157.48(16)
C10Fe1C636.4(2) C67Fe6C75159.63(17)
C15Fe2C1441.09(15) C68Fe6C6669.25(13)
C15Fe2C1868.97(17) C68Fe6C6741.00(14)
C15Fe2C19124.77(18) C68Fe6C72121.99(19)
C15Fe2C20107.97(19) C68Fe6C73106.26(16)
C15Fe2C21121.46(19) C68Fe6C74121.41(16)
C15Fe2C22156.72(18) C68Fe6C75158.48(18)
C15Fe2C23161.30(18) C69Fe6C6669.33(14)
C16Fe2C1469.68(16) C69Fe6C6768.88(15)
C16Fe2C1541.35(17) C69Fe6C6840.81(15)
C16Fe2C1741.1(2) C69Fe6C71159.4(2)
C16Fe2C1869.11(19) C69Fe6C72158.02(18)
C16Fe2C19161.0(2) C69Fe6C73122.18(16)
C16Fe2C20123.5(2) C69Fe6C74106.87(16)
C16Fe2C21105.9(2) C69Fe6C75123.04(18)
C16Fe2C22120.04(19) C70Fe6C6641.19(13)
C16Fe2C23156.17(19) C70Fe6C6768.80(14)
C17Fe2C1469.51(16) C70Fe6C6868.76(15)
C17Fe2C1569.22(18) C70Fe6C6940.91(14)
C17Fe2C1840.91(17) C70Fe6C71123.66(17)
C17Fe2C19157.3(2) C70Fe6C72159.58(16)
C17Fe2C20159.7(2) C70Fe6C73159.06(16)
C17Fe2C21122.3(2) C70Fe6C74123.34(16)
C17Fe2C22105.76(19) C70Fe6C75108.33(17)
C17Fe2C23120.9(2) C71Fe6C66107.85(15)
C18Fe2C1441.26(15) C71Fe6C67123.21(18)
C18Fe2C19122.54(18) C71Fe6C68158.9(2)
C18Fe2C20158.51(18) C71Fe6C7240.7(2)
C18Fe2C21159.20(18) C71Fe6C7368.18(18)
C18Fe2C22122.94(18) C71Fe6C7468.47(17)
C18Fe2C23107.41(18) C71Fe6C7540.4(2)
C19Fe2C14108.19(16) C72Fe6C66122.58(16)
C19Fe2C2040.56(19) C72Fe6C7468.26(18)
C19Fe2C2168.51(19) C72Fe6C7568.3(2)
C19Fe2C2268.43(19) C73Fe6C66157.98(16)
C19Fe2C2340.57(19) C73Fe6C7240.28(17)
C20Fe2C14122.44(17) C73Fe6C7440.59(17)
C20Fe2C2368.29(19) C73Fe6C7568.43(18)
C21Fe2C14157.81(18) C74Fe6C66160.11(16)
C21Fe2C2040.78(19) C75Fe6C66123.53(15)
C21Fe2C2368.52(19) C75Fe6C7441.07(17)
C22Fe2C14160.35(18) C80Fe7C7941.88(14)
C22Fe2C2068.45(19) C80Fe7C8141.13(15)
C22Fe2C2140.75(19) C80Fe7C8268.35(17)
C22Fe2C2340.72(19) C80Fe7C8368.86(16)
C23Fe2C14124.18(17) C80Fe7C84132.17(17)
C28Fe3C2741.42(13) C80Fe7C85107.29(18)
C28Fe3C2941.53(14) C80Fe7C86112.85(17)
C28Fe3C3068.75(15) C80Fe7C87144.78(16)
C28Fe3C3168.49(14) C80Fe7C88172.77(17)
C28Fe3C32112.92(18) C81Fe7C7970.04(14)
C28Fe3C33110.07(18) C82Fe7C7968.52(15)
C28Fe3C34136.29(17) C82Fe7C8140.83(18)
C28Fe3C35176.76(17) C82Fe7C8340.84(15)
C28Fe3C36141.94(17) C82Fe7C84148.9(2)
C29Fe3C2770.23(14) C82Fe7C85170.6(2)
C29Fe3C3169.26(14) C82Fe7C86132.76(18)
C29Fe3C32141.47(18) C82Fe7C87110.07(17)
C29Fe3C34108.79(15) C82Fe7C88116.62(19)
C29Fe3C35135.89(18) C83Fe7C7940.32(14)
C29Fe3C36176.49(17) C83Fe7C8169.38(16)
C30Fe3C2768.81(14) C84Fe7C79109.60(15)
C30Fe3C2941.24(15) C84Fe7C81170.0(2)
C30Fe3C3140.51(14) C84Fe7C83117.18(18)
C30Fe3C32177.22(18) C84Fe7C8767.76(16)
C30Fe3C34112.21(17) C85Fe7C79114.30(16)
C30Fe3C35110.50(19) C85Fe7C81130.51(19)
C30Fe3C36137.51(19) C85Fe7C83146.67(17)
C31Fe3C2740.52(13) C85Fe7C8440.0(2)
C32Fe3C27110.82(16) C85Fe7C8768.29(18)
C32Fe3C31137.52(16) C85Fe7C8868.6(2)
C32Fe3C3568.0(2) C86Fe7C79145.15(16)
C32Fe3C3639.9(2) C86Fe7C81107.17(18)
C33Fe3C27137.12(18) C86Fe7C83173.04(17)
C33Fe3C29111.10(16) C86Fe7C8467.11(19)
C33Fe3C30141.22(16) C86Fe7C8540.09(18)
C33Fe3C31177.56(18) C86Fe7C8740.83(17)
C33Fe3C3240.84(17) C86Fe7C8868.17(19)
C33Fe3C3440.6(2) C87Fe7C79172.89(16)
C33Fe3C3568.4(2) C87Fe7C81113.78(16)
C33Fe3C3668.03(18) C87Fe7C83134.22(17)
C34Fe3C27177.34(18) C88Fe7C79133.49(16)
C34Fe3C31141.76(18) C88Fe7C81146.03(18)
C34Fe3C3268.29(19) C88Fe7C83111.04(18)
C34Fe3C3540.74(18) C88Fe7C8440.98(19)
C34Fe3C3668.23(17) C88Fe7C8740.28(16)
C35Fe3C27141.59(16) C93Fe8C9240.74(13)
C35Fe3C31113.15(18) C94Fe8C9269.08(14)
C36Fe3C27112.83(16) C94Fe8C9340.74(15)
C36Fe3C31111.77(17) C95Fe8C9269.46(14)
C36Fe3C3540.62(19) C95Fe8C9368.66(16)
C41Fe4C4040.96(15) C95Fe8C9440.85(18)
C41Fe4C4368.73(17) C95Fe8C97153.89(18)
C41Fe4C4468.48(16) C95Fe8C98163.26(16)
C41Fe4C45123.20(17) C95Fe8C99125.07(16)
C41Fe4C46106.91(17) C95Fe8C100106.00(17)
C41Fe4C47121.68(16) C95Fe8C101118.45(19)
C41Fe4C48157.65(16) C96Fe8C9241.26(14)
C41Fe4C49159.87(16) C96Fe8C9368.45(15)
C42Fe4C4069.19(15) C96Fe8C9468.66(17)
C42Fe4C4141.19(16) C96Fe8C9540.95(16)
C42Fe4C4340.52(18) C96Fe8C97119.35(16)
C42Fe4C4468.48(17) C96Fe8C98155.19(15)
C42Fe4C45159.03(18) C96Fe8C99161.71(15)
C42Fe4C46122.03(19) C96Fe8C100124.00(16)
C42Fe4C47105.88(17) C96Fe8C101105.84(17)
C42Fe4C48121.25(17) C97Fe8C92106.99(14)
C42Fe4C49157.99(17) C97Fe8C93126.40(16)
C43Fe4C4069.04(15) C97Fe8C94163.95(18)
C43Fe4C4440.84(16) C97Fe8C9840.65(16)
C43Fe4C45159.62(18) C97Fe8C9968.54(15)
C43Fe4C46157.93(18) C97Fe8C10068.89(17)
C43Fe4C47121.64(17) C97Fe8C10140.91(18)
C43Fe4C49122.92(17) C98Fe8C92120.66(14)
C44Fe4C4040.81(14) C98Fe8C93109.37(16)
C44Fe4C47158.64(16) C98Fe8C94126.89(17)
C45Fe4C40108.12(15) C99Fe8C92156.17(15)
C45Fe4C44123.93(16) C99Fe8C93121.89(15)
C45Fe4C4640.70(17) C99Fe8C94108.38(16)
C45Fe4C4768.58(17) C99Fe8C9840.74(15)
C45Fe4C4940.70(16) C99Fe8C10040.51(15)
C46Fe4C40122.74(15) C100Fe8C92161.77(15)
C46Fe4C44159.57(16) C100Fe8C93155.61(15)
C46Fe4C4740.88(16) C100Fe8C94119.74(16)
C46Fe4C4968.55(17) C100Fe8C9868.55(17)
C47Fe4C40158.44(16) C101Fe8C92124.37(15)
C48Fe4C40159.82(15) C101Fe8C93162.72(16)
C48Fe4C43106.78(17) C101Fe8C94154.15(18)
C48Fe4C44123.31(16) C101Fe8C9868.56(17)
C48Fe4C4568.55(16) C101Fe8C9968.53(16)
C48Fe4C4668.59(16) C101Fe8C10041.06(16)
C48Fe4C4740.66(15) C76Si5C55113.87(17)
C48Fe4C4940.80(16) C77Si5C55108.52(18)
C49Fe4C40123.75(15) C77Si5C76109.0(2)
C49Fe4C44108.53(16) C77Si5C78106.6(2)
C49Fe4C4768.56(16) C78Si5C55109.47(18)
O1Si1C1106.25(14) C78Si5C76109.1(2)
O1Si1C14109.74(15) O4Si6C53105.42(13)
O2Si1O1112.25(13) O4Si6C66109.30(14)
O2Si1C1106.27(14) O5Si6O4112.64(12)
O2Si1C14112.33(16) O5Si6C53106.12(14)
C14Si1C1109.76(16) O5Si6C66112.27(14)
O1Si2C27105.38(14) C66Si6C53110.85(14)
O1Si2C40108.98(15) O4Si7C79105.23(14)
O3Si2O1113.25(14) O4Si7C92108.14(14)
O3Si2C27106.70(15) O6Si7O4113.05(13)
O3Si2C40111.61(16) O6Si7C79106.38(15)
C40Si2C27110.71(16) O6Si7C92113.08(14)
C24Si3C3107.7(3) C92Si7C79110.67(15)
C24Si3C26107.5(5) C102Si8C81104.7(2)
C25Si3C3111.2(2) C102Si8C103110.1(3)
C25Si3C24107.6(3) C102Si8C104108.9(3)
C25Si3C26108.2(4) C103Si8C81111.6(2)
C26Si3C3114.3(2) C103Si8C104107.5(4)
C50Si4C29114.2(2) C104Si8C81114.0(2)
C50Si4C52107.7(2) O2LAC5LAC6LA122.0
C51Si4C29109.2(2) O2LAC5LAC4LA122.2
C51Si4C50107.3(3) C4LAC5LAC6LA115.7
C51Si4C52110.2(3) O2LBC5LBC4LB122.1
C52Si4C29108.1(2) O2LBC5LBC6LB122.1
Si1O1Si2133.58(16) C4LBC5LBC6LB115.7
Si1O2Zn1127.26(14) Si6O4Si7133.43(15)
Si2O3Zn1126.78(15) Si6O5Zn2127.48(14)
C12N1C11112.3(3) Si7O6Zn2127.35(14)
C12N1C13111.4(3) C64N3C63112.2(3)
C13N1C11111.0(3) C64N3C65110.2(3)
C38N2C37110.7(3) C65N3C63112.1(3)
C39N2C37112.5(3) C90N4C89112.7(4)
C39N2C38111.1(3) C90N4C91110.9(3)
Si1C1Fe1132.59(18) C91N4C89111.5(3)
C2C1Fe167.80(19) O1LC2LC1L123.1(10)
C2C1Si1126.7(3) O1LC2LC3L124.4(10)
C5C1Fe168.7(2) C1LC2LC3L112.1(10)
C5C1Si1127.4(3) Si6C53Fe5132.12(17)
C5C1C2105.7(3) C54C53Fe567.99(18)
C1C2Fe170.99(19) C54C53Si6127.4(2)
C1C2C11122.8(3) C57C53Fe568.89(18)
C3C2Fe169.87(19) C57C53Si6126.3(2)
C3C2C1110.2(3) C57C53C54106.1(3)
C3C2C11126.9(3) C53C54Fe570.83(18)
C11C2Fe1127.9(2) C53C54C55109.9(3)
Si3C3Fe1124.09(18) C53C54C63123.0(3)
C2C3Fe168.66(19) C55C54Fe570.12(19)
C2C3Si3131.0(3) C55C54C63127.0(3)
C4C3Fe168.9(2) C63C54Fe5127.6(2)
C4C3Si3123.4(3) Si5C55Fe5125.65(17)
C4C3C2105.5(3) C54C55Fe568.25(18)
C3C4Fe170.0(2) C54C55Si5131.9(3)
C5C4Fe170.1(2) C56C55Fe568.78(19)
C5C4C3109.5(3) C56C55Si5122.8(3)
C1C5Fe170.7(2) C56C55C54105.2(3)
C4C5Fe169.1(2) C55C56Fe570.15(19)
C4C5C1109.2(3) C57C56Fe570.03(19)
C7C6Fe170.1(3) C57C56C55109.6(3)
C10C6Fe171.4(3) C53C57Fe570.48(18)
C10C6C7111.2(6) C56C57Fe569.28(19)
C6C7Fe172.2(3) C56C57C53109.1(3)
C6C7C8107.6(5) C59C58Fe569.6(2)
C8C7Fe167.7(3) C62C58Fe569.5(2)
C7C8Fe169.3(3) C62C58C59107.9(4)
C9C8Fe169.2(3) C58C59Fe569.8(2)
C9C8C7101.5(4) C60C59Fe569.7(2)
C8C9Fe167.9(3) C60C59C58107.6(4)
C10C9Fe171.8(3) C59C60Fe569.7(2)
C10C9C8106.1(5) C61C60Fe569.6(2)
C6C10Fe172.2(3) C61C60C59108.1(4)
C6C10C9113.5(6) C60C61Fe570.0(2)
C9C10Fe170.1(3) C62C61Fe569.8(2)
C2C11N1110.6(3) C62C61C60108.1(4)
Si1C14Fe2134.2(2) C58C62Fe570.0(2)
C15C14Fe268.3(2) C61C62Fe569.8(2)
C15C14Si1126.3(3) C61C62C58108.3(4)
C15C14C18106.1(3) C54C63N3110.5(3)
C18C14Fe268.3(2) Si6C66Fe6133.11(17)
C18C14Si1127.1(3) C67C66Fe668.73(19)
C14C15Fe270.6(2) C67C66Si6126.3(3)
C16C15Fe269.3(2) C67C66C70106.3(3)
C16C15C14109.0(4) C70C66Fe668.47(19)
C15C16Fe269.4(2) C70C66Si6127.0(3)
C17C16Fe269.5(2) C66C67Fe670.24(19)
C17C16C15107.6(4) C68C67Fe669.5(2)
C16C17Fe269.4(3) C68C67C66108.8(3)
C18C17Fe269.7(2) C67C68Fe669.5(2)
C18C17C16108.2(4) C69C68Fe669.5(2)
C14C18Fe270.4(2) C69C68C67108.0(3)
C17C18Fe269.4(3) C68C69Fe669.7(2)
C17C18C14109.1(4) C68C69C70107.9(3)
C20C19Fe269.8(3) C70C69Fe669.4(2)
C20C19C23108.2(4) C66C70Fe670.35(19)
C23C19Fe269.8(3) C69C70Fe669.7(2)
C19C20Fe269.6(3) C69C70C66109.0(3)
C19C20C21108.1(4) C72C71Fe669.8(2)
C21C20Fe269.6(3) C75C71Fe670.0(2)
C20C21Fe269.6(3) C75C71C72108.3(4)
C22C21Fe269.6(2) C71C72Fe669.5(2)
C22C21C20107.7(4) C73C72Fe669.8(2)
C21C22Fe269.7(2) C73C72C71108.0(4)
C23C22Fe269.7(2) C72C73Fe669.9(2)
C23C22C21108.0(4) C72C73C74108.6(4)
C19C23Fe269.6(2) C74C73Fe669.8(2)
C19C23C22108.0(4) C73C74Fe669.6(2)
C22C23Fe269.5(2) C73C74C75107.4(4)
Si2C27Fe3132.38(18) C75C74Fe669.5(2)
C28C27Fe367.61(19) C71C75Fe669.6(2)
C28C27Si2128.7(3) C71C75C74107.8(4)
C31C27Fe369.17(19) C74C75Fe669.5(2)
C31C27Si2125.2(3) Si7C79Fe7133.23(18)
C31C27C28105.9(3) C80C79Fe767.3(2)
C27C28Fe371.0(2) C80C79Si7127.7(3)
C27C28C37123.2(3) C83C79Fe769.5(2)
C29C28Fe369.9(2) C83C79Si7125.7(3)
C29C28C27109.8(3) C83C79C80106.2(3)
C29C28C37127.0(3) C79C80Fe770.8(2)
C37C28Fe3124.8(2) C79C80C89123.4(3)
Si4C29Fe3126.20(18) C81C80Fe771.2(2)
C28C29Fe368.56(19) C81C80C79109.9(3)
C28C29Si4132.1(3) C81C80C89126.6(3)
C30C29Fe369.2(2) C89C80Fe7121.5(3)
C30C29Si4122.2(3) Si8C81Fe7131.3(2)
C30C29C28105.6(3) C80C81Fe767.7(2)
C29C30Fe369.6(2) C80C81Si8134.4(3)
C31C30Fe370.4(2) C82C81Fe768.6(2)
C31C30C29109.4(3) C82C81Si8120.1(3)
C27C31Fe370.3(2) C82C81C80105.3(3)
C30C31Fe369.1(2) C81C82Fe770.6(2)
C30C31C27109.3(3) C83C82Fe770.4(2)
C33C32Fe369.2(2) C83C82C81110.3(4)
C36C32Fe370.4(3) C79C83Fe770.1(2)
C36C32C33108.4(4) C79C83C82108.3(4)
C32C33Fe370.0(2) C82C83Fe768.8(2)
C34C33Fe370.1(2) C85C84Fe769.8(2)
C34C33C32107.9(4) C85C84C88109.0(4)
C33C34Fe369.3(2) C88C84Fe769.5(2)
C33C34C35107.9(4) C84C85Fe770.2(3)
C35C34Fe370.1(2) C84C85C86107.7(4)
C34C35Fe369.2(2) C86C85Fe769.8(2)
C36C35Fe369.5(2) C85C86Fe770.1(2)
C36C35C34107.3(5) C85C86C87108.8(4)
C32C36Fe369.8(2) C87C86Fe770.1(2)
C32C36C35108.6(4) C86C87Fe769.1(2)
C35C36Fe369.8(2) C88C87Fe769.7(2)
C28C37N2111.7(3) C88C87C86107.6(4)
Si2C40Fe4133.0(2) C84C88Fe769.6(3)
C41C40Fe468.1(2) C87C88Fe770.1(2)
C41C40Si2127.9(3) C87C88C84106.9(4)
C41C40C44106.2(3) C80C89N4112.6(3)
C44C40Fe468.8(2) Si7C92Fe8132.93(18)
C44C40Si2125.5(3) C93C92Fe869.21(19)
C40C41Fe470.9(2) C93C92Si7125.8(3)
C42C41Fe469.3(2) C93C92C96105.8(3)
C42C41C40108.7(4) C96C92Fe867.81(19)
C41C42Fe469.5(2) C96C92Si7128.0(3)
C43C42Fe470.3(2) C92C93Fe870.05(19)
C43C42C41108.3(4) C94C93Fe869.6(2)
C42C43Fe469.1(2) C94C93C92109.3(3)
C42C43C44107.8(4) C93C94Fe869.7(2)
C44C43Fe469.7(2) C95C94Fe868.8(2)
C40C44Fe470.4(2) C95C94C93107.6(3)
C43C44Fe469.4(2) C94C95Fe870.3(2)
C43C44C40109.0(3) C96C95Fe869.2(2)
C46C45Fe469.7(2) C96C95C94107.8(3)
C46C45C49108.2(4) C92C96Fe870.9(2)
C49C45Fe469.7(2) C95C96Fe869.9(2)
C45C46Fe469.6(2) C95C96C92109.5(3)
C45C46C47108.0(4) C98C97Fe870.0(2)
C47C46Fe469.8(2) C98C97C101108.1(3)
C46C47Fe469.3(2) C101C97Fe869.6(2)
C48C47Fe469.1(2) C97C98Fe869.4(2)
C48C47C46107.5(4) C97C98C99107.9(4)
C47C48Fe470.3(2) C99C98Fe869.5(2)
C47C48C49108.6(3) C98C99Fe869.8(2)
C49C48Fe470.0(2) C100C99Fe869.8(2)
C45C49Fe469.6(2) C100C99C98108.5(3)
C45C49C48107.7(4) C99C100Fe869.7(2)
C48C49Fe469.2(2) C99C100C101107.6(4)
Br3Zn2Br4104.20(2) C101C100Fe869.3(2)
O5Zn2Br3108.80(7) C97C101Fe869.5(2)
O5Zn2Br4115.34(7) C97C101C100107.9(3)
O6Zn2Br3116.41(7) C100C101Fe869.7(2)
O6Zn2Br4110.59(7)     

 

Table 6 Hydrogen Bonds for mo_B0163_0m.
DHAd(D-H)/Åd(H-A)/Åd(D-A)/ÅD-H-A/°
N1H1O20.977(19)1.63(2)2.587(4)165(4)
N2H2O30.982(19)1.65(2)2.623(4)173(4)
O1WH1WBO2W0.871.952.750(10)151.2
O2WH2WAO1W0.872.112.750(10)130.3
N3H3O50.969(19)1.65(2)2.591(4)162(5)
N4H4AO60.982(19)1.64(2)2.614(4)169(5)

 

Table 7 Torsion Angles for mo_B0163_0m.
ABCDAngle/˚ ABCDAngle/˚
Fe1C1C2C359.0(2) Fe5C53C54C55-59.4(2)
Fe1C1C2C11-123.5(3) Fe5C53C54C63123.0(3)
Fe1C1C5C4-58.5(3) Fe5C53C57C5658.7(2)
Fe1C2C3Si3-117.2(3) Fe5C54C55Si5119.0(3)
Fe1C2C3C459.4(2) Fe5C54C55C56-59.2(2)
Fe1C2C11N1-159.5(2) Fe5C54C63N3158.4(2)
Fe1C3C4C559.2(3) Fe5C55C56C57-59.1(2)
Fe1C4C5C159.5(2) Fe5C56C57C53-59.4(2)
Fe1C6C7C8-58.6(3) Fe5C58C59C6059.7(3)
Fe1C6C10C958.0(4) Fe5C58C62C61-59.5(3)
Fe1C7C8C9-62.4(3) Fe5C59C60C6159.2(3)
Fe1C8C9C10-62.1(3) Fe5C60C61C6259.6(3)
Fe1C9C10C6-59.2(4) Fe5C61C62C5859.7(3)
Fe2C14C15C1658.8(3) Fe6C66C67C68-59.0(2)
Fe2C14C18C17-58.8(3) Fe6C66C70C6959.1(2)
Fe2C15C16C1759.2(3) Fe6C67C68C69-59.1(3)
Fe2C16C17C1859.1(3) Fe6C68C69C70-59.1(2)
Fe2C17C18C1459.4(3) Fe6C69C70C66-59.6(2)
Fe2C19C20C21-59.1(3) Fe6C71C72C7359.4(3)
Fe2C19C23C2259.1(3) Fe6C71C75C74-59.2(3)
Fe2C20C21C22-59.4(3) Fe6C72C73C7459.2(3)
Fe2C21C22C23-59.4(3) Fe6C73C74C7559.5(3)
Fe2C22C23C19-59.2(3) Fe6C74C75C7159.3(3)
Fe3C27C28C2959.3(2) Fe7C79C80C81-60.7(3)
Fe3C27C28C37-119.7(3) Fe7C79C80C89115.6(3)
Fe3C27C31C30-58.2(3) Fe7C79C83C8258.4(3)
Fe3C28C29Si4-120.0(3) Fe7C80C81Si8126.6(4)
Fe3C28C29C3059.6(2) Fe7C80C81C82-58.6(3)
Fe3C28C37N2-155.0(2) Fe7C80C89N4157.6(2)
Fe3C29C30C3159.3(3) Fe7C81C82C83-59.3(3)
Fe3C30C31C2758.9(3) Fe7C82C83C79-59.2(3)
Fe3C32C33C34-60.1(3) Fe7C84C85C8660.0(3)
Fe3C32C36C3559.2(3) Fe7C84C88C87-60.4(3)
Fe3C33C34C35-59.7(3) Fe7C85C86C8759.6(3)
Fe3C34C35C36-59.4(3) Fe7C86C87C8859.3(3)
Fe3C35C36C32-59.2(3) Fe7C87C88C8460.1(3)
Fe4C40C41C42-59.2(3) Fe8C92C93C94-58.7(3)
Fe4C40C44C4358.9(3) Fe8C92C96C9559.5(3)
Fe4C41C42C43-59.9(3) Fe8C93C94C95-58.5(3)
Fe4C42C43C44-59.2(3) Fe8C94C95C96-59.2(3)
Fe4C43C44C40-59.4(3) Fe8C95C96C92-60.1(3)
Fe4C45C46C4759.5(3) Fe8C97C98C9959.0(3)
Fe4C45C49C48-58.9(3) Fe8C97C101C100-59.3(3)
Fe4C46C47C4858.7(3) Fe8C98C99C10059.3(3)
Fe4C47C48C4959.7(3) Fe8C99C100C10159.1(3)
Fe4C48C49C4559.1(3) Fe8C100C101C9759.2(3)
Si1C1C2Fe1127.4(3) Si5C55C56Fe5-119.6(2)
Si1C1C2C3-173.6(2) Si5C55C56C57-178.7(2)
Si1C1C2C113.9(5) Si6C53C54Fe5-127.0(3)
Si1C1C5Fe1-128.0(3) Si6C53C54C55173.6(2)
Si1C1C5C4173.5(3) Si6C53C54C63-4.0(5)
Si1C14C15Fe2129.7(3) Si6C53C57Fe5127.5(3)
Si1C14C15C16-171.5(3) Si6C53C57C56-173.9(2)
Si1C14C18Fe2-129.8(3) Si6C66C67Fe6-128.6(3)
Si1C14C18C17171.4(3) Si6C66C67C68172.4(2)
Si2C27C28Fe3127.2(3) Si6C66C70Fe6128.5(3)
Si2C27C28C29-173.6(3) Si6C66C70C69-172.3(2)
Si2C27C28C377.4(5) Si7C79C80Fe7-127.9(3)
Si2C27C31Fe3-127.9(3) Si7C79C80C81171.3(3)
Si2C27C31C30173.9(3) Si7C79C80C89-12.3(5)
Si2C40C41Fe4-128.3(3) Si7C79C83Fe7129.2(3)
Si2C40C41C42172.5(3) Si7C79C83C82-172.4(3)
Si2C40C44Fe4128.5(3) Si7C92C93Fe8-128.6(3)
Si2C40C44C43-172.6(3) Si7C92C93C94172.7(3)
Si3C3C4Fe1117.7(3) Si7C92C96Fe8127.9(3)
Si3C3C4C5176.9(3) Si7C92C96C95-172.6(3)
Si4C29C30Fe3120.5(3) Si8C81C82Fe7-126.3(3)
Si4C29C30C31179.8(3) Si8C81C82C83174.4(3)
O1Si1O2Zn121.0(2) O4Si6O5Zn2-19.3(2)
O1Si1C1Fe1-110.4(2) O4Si6C53Fe5110.8(2)
O1Si1C1C2157.0(3) O4Si6C53C54-156.1(3)
O1Si1C1C5-15.8(3) O4Si6C53C5717.3(3)
O1Si1C14Fe2-64.5(3) O4Si6C66Fe660.0(3)
O1Si1C14C15-158.8(3) O4Si6C66C67154.1(3)
O1Si1C14C1830.6(4) O4Si6C66C70-34.3(3)
O1Si2O3Zn119.5(2) O4Si7O6Zn2-18.6(2)
O1Si2C27Fe3-109.4(2) O4Si7C79Fe7117.6(2)
O1Si2C27C28156.6(3) O4Si7C79C80-149.2(3)
O1Si2C27C31-16.3(3) O4Si7C79C8322.7(3)
O1Si2C40Fe4-59.1(3) O4Si7C92Fe865.0(3)
O1Si2C40C4135.5(4) O4Si7C92C93159.1(3)
O1Si2C40C44-152.5(3) O4Si7C92C96-29.2(4)
O2Si1O1Si2-12.1(3) O5Si6O4Si77.7(3)
O2Si1C1Fe1129.9(2) O5Si6C53Fe5-129.5(2)
O2Si1C1C237.3(3) O5Si6C53C54-36.4(3)
O2Si1C1C5-135.5(3) O5Si6C53C57137.0(3)
O2Si1C14Fe261.1(3) O5Si6C66Fe6-65.7(3)
O2Si1C14C15-33.2(4) O5Si6C66C6728.4(3)
O2Si1C14C18156.2(3) O5Si6C66C70-160.1(3)
O3Si2O1Si1-7.5(3) O6Si7O4Si610.5(3)
O3Si2C27Fe3129.9(2) O6Si7C79Fe7-122.2(3)
O3Si2C27C2835.9(3) O6Si7C79C80-29.0(3)
O3Si2C27C31-137.0(3) O6Si7C79C83142.9(3)
O3Si2C40Fe466.7(3) O6Si7C92Fe8-61.0(3)
O3Si2C40C41161.3(3) O6Si7C92C9333.1(3)
O3Si2C40C44-26.7(4) O6Si7C92C96-155.2(3)
C1Si1O1Si2-127.8(2) C53Si6O4Si7123.0(2)
C1Si1O2Zn1136.78(18) C53Si6O5Zn2-134.16(17)
C1Si1C14Fe2179.1(2) C53Si6C66Fe6175.8(2)
C1Si1C14C1584.8(4) C53Si6C66C67-90.1(3)
C1Si1C14C18-85.8(4) C53Si6C66C7081.4(3)
C1C2C3Fe1-59.7(2) C53C54C55Fe559.8(2)
C1C2C3Si3-176.9(3) C53C54C55Si5178.8(3)
C1C2C3C4-0.3(4) C53C54C55C560.7(4)
C1C2C11N1-68.9(4) C53C54C63N368.0(4)
C2C1C5Fe158.0(2) C54C53C57Fe5-58.0(2)
C2C1C5C4-0.5(4) C54C53C57C560.6(4)
C2C3C4Fe1-59.2(2) C54C55C56Fe558.8(2)
C2C3C4C50.0(4) C54C55C56C57-0.3(4)
C3C2C11N1108.2(4) C55C54C63N3-109.2(4)
C3C4C5Fe1-59.1(2) C55C56C57Fe559.1(2)
C3C4C5C10.3(4) C55C56C57C53-0.2(4)
C5C1C2Fe1-58.5(2) C57C53C54Fe558.6(2)
C5C1C2C30.5(4) C57C53C54C55-0.8(4)
C5C1C2C11178.0(3) C57C53C54C63-178.5(3)
C6C7C8Fe161.5(4) C58C59C60Fe5-59.8(3)
C6C7C8C9-0.9(5) C58C59C60C61-0.6(4)
C7C6C10Fe1-59.0(4) C59C58C62Fe559.2(3)
C7C6C10C9-1.0(6) C59C58C62C61-0.3(4)
C7C8C9Fe162.4(3) C59C60C61Fe5-59.2(3)
C7C8C9C100.3(5) C59C60C61C620.4(4)
C8C9C10Fe159.5(3) C60C61C62Fe5-59.7(3)
C8C9C10C60.4(6) C60C61C62C580.0(4)
C10C6C7Fe159.8(4) C62C58C59Fe5-59.1(3)
C10C6C7C81.2(6) C62C58C59C600.6(4)
C11C2C3Fe1122.9(3) C63C54C55Fe5-122.6(3)
C11C2C3Si35.7(5) C63C54C55Si5-3.6(5)
C11C2C3C4-177.7(3) C63C54C55C56178.2(3)
C12N1C11C2-61.3(4) C64N3C63C5462.8(4)
C13N1C11C2173.3(3) C65N3C63C54-172.5(3)
C14Si1O1Si2113.6(2) C66Si6O4Si7-117.8(2)
C14Si1O2Zn1-103.2(2) C66Si6O5Zn2104.59(18)
C14Si1C1Fe18.2(3) C66Si6C53Fe5-7.3(3)
C14Si1C1C2-84.4(3) C66Si6C53C5485.8(3)
C14Si1C1C5102.8(3) C66Si6C53C57-100.9(3)
C14C15C16Fe2-59.6(3) C66C67C68Fe659.4(2)
C14C15C16C17-0.4(5) C66C67C68C690.4(4)
C15C14C18Fe258.1(3) C67C66C70Fe6-58.6(2)
C15C14C18C17-0.7(4) C67C66C70C690.6(4)
C15C16C17Fe2-59.1(3) C67C68C69Fe659.0(2)
C15C16C17C18-0.1(5) C67C68C69C700.0(4)
C16C17C18Fe2-58.9(3) C68C69C70Fe659.2(3)
C16C17C18C140.5(5) C68C69C70C66-0.4(4)
C18C14C15Fe2-58.1(3) C70C66C67Fe658.4(2)
C18C14C15C160.7(5) C70C66C67C68-0.6(4)
C19C20C21Fe259.2(3) C71C72C73Fe6-59.2(3)
C19C20C21C22-0.2(5) C71C72C73C740.0(5)
C20C19C23Fe2-59.5(3) C72C71C75Fe659.5(3)
C20C19C23C22-0.3(5) C72C71C75C740.3(5)
C20C21C22Fe259.4(3) C72C73C74Fe6-59.3(3)
C20C21C22C230.0(5) C72C73C74C750.2(4)
C21C22C23Fe259.4(3) C73C74C75Fe6-59.6(3)
C21C22C23C190.2(5) C73C74C75C71-0.3(4)
C23C19C20Fe259.5(3) C75C71C72Fe6-59.6(3)
C23C19C20C210.4(5) C75C71C72C73-0.2(5)
C24Si3C3Fe167.3(4) C76Si5C55Fe546.9(3)
C24Si3C3C2157.6(4) C76Si5C55C54-44.9(4)
C24Si3C3C4-18.5(4) C76Si5C55C56133.0(3)
C25Si3C3Fe1-175.1(3) C77Si5C55Fe5-74.8(3)
C25Si3C3C2-84.7(4) C77Si5C55C54-166.6(3)
C25Si3C3C499.2(4) C77Si5C55C5611.3(3)
C26Si3C3Fe1-52.1(5) C78Si5C55Fe5169.3(3)
C26Si3C3C238.2(6) C78Si5C55C5477.5(4)
C26Si3C3C4-137.9(5) C78Si5C55C56-104.6(3)
C27Si2O1Si1-123.8(2) C79Si7O4Si6126.2(2)
C27Si2O3Zn1135.02(18) C79Si7O6Zn2-133.66(18)
C27Si2C40Fe4-174.6(2) C79Si7C92Fe8179.7(2)
C27Si2C40C41-80.0(4) C79Si7C92C93-86.1(3)
C27Si2C40C4492.0(3) C79Si7C92C9685.6(3)
C27C28C29Fe3-59.9(2) C79C80C81Fe760.5(2)
C27C28C29Si4-179.9(3) C79C80C81Si8-172.9(3)
C27C28C29C30-0.4(4) C79C80C81C821.9(4)
C27C28C37N2-66.2(4) C79C80C89N470.9(4)
C28C27C31Fe357.9(2) C80C79C83Fe7-57.5(2)
C28C27C31C30-0.3(4) C80C79C83C820.9(4)
C28C29C30Fe3-59.2(2) C80C81C82Fe758.0(3)
C28C29C30C310.2(4) C80C81C82C83-1.4(4)
C29C28C37N2115.0(4) C81C80C89N4-113.3(4)
C29C30C31Fe3-58.8(3) C81C82C83Fe759.5(3)
C29C30C31C270.1(4) C81C82C83C790.3(5)
C31C27C28Fe3-58.9(2) C83C79C80Fe758.9(2)
C31C27C28C290.4(4) C83C79C80C81-1.8(4)
C31C27C28C37-178.6(3) C83C79C80C89174.6(3)
C32C33C34Fe360.0(3) C84C85C86Fe7-60.2(3)
C32C33C34C350.3(5) C84C85C86C87-0.6(5)
C33C32C36Fe3-59.0(3) C85C84C88Fe758.8(3)
C33C32C36C350.3(5) C85C84C88C87-1.6(5)
C33C34C35Fe359.2(3) C85C86C87Fe7-59.6(3)
C33C34C35C36-0.2(5) C85C86C87C88-0.4(5)
C34C35C36Fe359.1(3) C86C87C88Fe7-58.9(3)
C34C35C36C32-0.1(5) C86C87C88C841.2(5)
C36C32C33Fe359.7(3) C88C84C85Fe7-58.6(3)
C36C32C33C34-0.4(5) C88C84C85C861.4(5)
C37C28C29Fe3119.0(4) C89C80C81Fe7-115.7(4)
C37C28C29Si4-1.0(6) C89C80C81Si810.9(6)
C37C28C29C30178.6(3) C89C80C81C82-174.3(4)
C38N2C37C28170.6(3) C90N4C89C8064.5(4)
C39N2C37C28-64.5(4) C91N4C89C80-170.0(3)
C40Si2O1Si1117.4(2) C92Si7O4Si6-115.5(2)
C40Si2O3Zn1-103.9(2) C92Si7O6Zn2104.66(19)
C40Si2C27Fe38.3(3) C92Si7C79Fe71.0(3)
C40Si2C27C28-85.7(3) C92Si7C79C8094.2(3)
C40Si2C27C31101.4(3) C92Si7C79C83-93.9(3)
C40C41C42Fe460.2(3) C92C93C94Fe859.0(3)
C40C41C42C430.3(5) C92C93C94C950.5(4)
C41C40C44Fe4-58.1(3) C93C92C96Fe8-59.1(2)
C41C40C44C430.8(4) C93C92C96C950.4(4)
C41C42C43Fe459.4(3) C93C94C95Fe859.0(3)
C41C42C43C440.2(5) C93C94C95C96-0.2(4)
C42C43C44Fe458.8(3) C94C95C96Fe860.0(3)
C42C43C44C40-0.6(5) C94C95C96C92-0.1(4)
C44C40C41Fe458.5(3) C96C92C93Fe858.2(2)
C44C40C41C42-0.7(4) C96C92C93C94-0.5(4)
C45C46C47Fe4-59.4(3) C97C98C99Fe8-58.9(3)
C45C46C47C48-0.7(5) C97C98C99C1000.4(4)
C46C45C49Fe459.2(3) C98C97C101Fe859.7(3)
C46C45C49C480.3(5) C98C97C101C1000.3(4)
C46C47C48Fe4-58.8(3) C98C99C100Fe8-59.2(3)
C46C47C48C490.9(5) C98C99C100C101-0.1(4)
C47C48C49Fe4-59.9(3) C99C100C101Fe8-59.3(3)
C47C48C49C45-0.8(5) C99C100C101C97-0.1(4)
C49C45C46Fe4-59.3(3) C101C97C98Fe8-59.4(3)
C49C45C46C470.2(5) C101C97C98C99-0.4(4)
C50Si4C29Fe3-39.8(3) C102Si8C81Fe7-141.7(3)
C50Si4C29C2853.1(4) C102Si8C81C80119.5(4)
C50Si4C29C30-126.4(3) C102Si8C81C82-54.8(4)
C51Si4C29Fe3-159.9(3) C103Si8C81Fe7-22.6(4)
C51Si4C29C28-67.0(4) C103Si8C81C80-121.4(5)
C51Si4C29C30113.5(4) C103Si8C81C8264.4(4)
C52Si4C29Fe380.1(3) C104Si8C81Fe799.4(4)
C52Si4C29C28173.0(4) C104Si8C81C800.6(5)
C52Si4C29C30-6.5(4) C104Si8C81C82-173.6(4)

 

Table 8 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mo_B0163_0m.
AtomxyzU(eq)
H1-1880(20)7720(30)7957(17)33(13)
H21980(30)8180(30)6759(15)31(12)
H4-8585514994728
H53075630914125
H6-22915032819970
H7-34694954894374
H8-246242279860107
H9-6283898951155
H10-6934413852558
H11A-34156912859522
H11B-28076712811122
H12A-31428153873138
H12B-22458610839738
H12C-19897790885638
H13A-39398192787045
H13B-32207963743245
H13C-30818715756145
H15-21726480719535
H16-21955324690944
H17-5524466722942
H184825086770732
H196277186651742
H20-10497385603944
H21-11816237576146
H224295334606444
H2315485926652842
H24A-2909488710454134
H24B-3353543410780134
H24C-2177538310622134
H25A-268871571010581
H25B-382770021029281
H25C-35857469966881
H26A-453364449250169
H26B-488660109861169
H26C-427055419520169
H3036325248702025
H3123615493769724
H3245117050812844
H3357576932739142
H3460255545746742
H3549254808824947
H3639955755864945
H37A40157928647427
H37B36387968705327
H38A27759213671250
H38B19649456623150
H38C31439313610350
H39A27268414568444
H39B15548475585044
H39C22277665604244
H4123206243898132
H4233556839948238
H4335838177886136
H4426808420797028
H45-2087856856034
H462536854948235
H4713067436999234
H4815208785937230
H495659053849331
H50A57137428628466
H50B63507002592266
H50C63126602657066
H51A35326896549587
H51B46336960522187
H51C41417591546687
H52A54915190657165
H52B57485503593465
H52C46465261613465
H1WA584101926459230
H1WB522109606100230
H6LA2795116604592491
H6LB3815110884739491
H6LC3190111894205491
H4LA1490113295069303
H4LB992106315007303
H4LC1587105215553303
H4LD3679108143670150
H4LE4136116123500150
H4LF4862108543541150
H6LD3261102964495138
H6LE415999804932138
H6LF3424107274910138
H2WA881114806286147
H2WB1601116135855147
H32690(20)870(30)7701(18)33(13)
H4A6460(30)1140(30)6491(16)38(14)
H1LA-265631749180158
H1LB-267525138931158
H1LC-333524959460158
H3LA-424437717946164
H3LB-333830958067164
H3LC-314439008098164
H5632281953934121
H5742942361849019
H5814553605739432
H592413143818832
H609753316901137
H6126453859873041
H6229404038773437
H63A13921835766420
H63B9481293822520
H64A2689216864633
H64B2702-345830633
H64C1670-113857633
H65A781394769340
H65B178874744940
H65C1334946717740
H6719322705655522
H6814844117603426
H6927924835626425
H7040493871692621
H7149292410606648
H7233302554552844
H7328603952501536
H7441604687522934
H7554553720588142
H76A-2202188905645
H76B-6081412945445
H76C-2411485884945
H77A208313421016250
H77B89313881028750
H77C13732122988650
H78A103025942162
H78B987231003362
H78C205213972662
H8274234010621436
H8363133367701130
H8482731956803043
H8591741248745645
H86101192171671540
H8797813476681234
H8885953353762042
H89A80591109676733
H89B83901510614733
H90A65532124561255
H90B60081426558755
H90C71621499539755
H91A7875289603858
H91B6726113617158
H91C747825665558
H937525176788825
H948307-102881435
H957506904919535
H9662471797850527
H974374408832733
H985531-805843328
H996451-1201933528
H1005856-246979632
H1014561755917136
H10A70473842502186
H10B79754055460686
H10C77244480503786
H10D951040605740103
H10E1004538975227103
H10F1018132655823103
H10G945220865459103
H10H940026994854103
H10I842822775114103

 

Table 9 Atomic Occupancy for mo_B0163_0m.
AtomOccupancy AtomOccupancy AtomOccupancy
O2LA0.560(8) C5LA0.560(8) C6LA0.560(8)
H6LA0.560(8) H6LB0.560(8) H6LC0.560(8)
C4LA0.560(8) H4LA0.560(8) H4LB0.560(8)
H4LC0.560(8) O2LB0.440(8) C5LB0.440(8)
C4LB0.440(8) H4LD0.440(8) H4LE0.440(8)
H4LF0.440(8) C6LB0.440(8) H6LD0.440(8)
H6LE0.440(8) H6LF0.440(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.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
  2. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [mo_B0163_0m]

Crystal Data for C110H152Br4Fe8N4O10Si8Zn2 (=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)°, = 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)

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