mo_B0009_0m

Table 1 Crystal data and structure refinement for mo_B0009_0m.
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

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mo_B0009_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Br15857.2(4)12870.4(3)2267.7(3)29.47(14)
Br26127.0(4)10438.4(3)1863.6(2)26.49(13)
Zn16662.7(4)11464.7(4)2256.4(2)16.67(13)
Zn28266.0(4)11047.1(4)2748.5(2)14.63(12)
Fe17449.4(5)11795.9(5)4670.5(3)21.65(17)
Fe24478.7(5)10816.7(6)3686.3(3)29.4(2)
Fe310714.1(5)9846.6(4)1368.5(3)14.58(15)
Fe47795.2(5)12648.1(5)520.7(3)20.39(17)
Si16546.1(9)11374.2(10)3580.4(6)19.2(3)
Si29690.2(10)11712(1)4556.6(6)21.9(3)
Si38606.7(9)11081.1(9)1493.2(6)14.9(3)
Si411716.5(9)9174.9(9)2503.8(6)18.4(3)
O16996(2)11138(2)2984.0(14)17.1(7)
O26088(2)12385(2)3572.0(16)26.2(9)
O37944(2)11379(2)2025.8(14)17.2(7)
O48286(2)10294(2)1259.5(15)22.8(8)
N18757(3)12017(3)2985.1(18)20.5(10)
N28817(3)9786(3)2865.5(17)17.4(9)
C17453(3)11193(3)3996(2)19.3(11)
C28173(3)11657(3)3939(2)18.0(11)
C38730(3)11344(3)4353(2)18.2(11)
C48338(3)10672(3)4658(2)20.5(11)
C57584(4)10582(4)4442(2)22.7(12)
C66288(4)12647(4)4766(2)32.1(14)
C76985(4)13076(4)4730(3)39.1(16)
C87457(4)12751(4)5145(3)35.5(16)
C97078(5)12100(5)5447(3)41.7(17)
C106319(4)12042(4)5201(3)33.0(15)
C118276(3)12354(3)3505(2)19.5(11)
C129708(3)11762(4)3028(2)24.1(12)
C138646(4)12726(4)2557(2)32.2(14)
C145766(3)10664(4)3835(2)22.8(12)
C155633(4)9966(4)3560(2)29.4(13)
C164975(4)9569(5)3869(3)39.3(16)
C174684(4)10004(5)4343(3)38.2(16)
C185165(4)10667(4)4322(2)32.9(14)
C194183(5)11511(7)2996(4)66(3)
C203655(4)10888(6)3130(3)50(2)
C213163(4)11037(6)3629(3)50(2)
C223395(5)11745(6)3808(4)70(3)
C234015(6)12040(6)3418(5)82(4)
C2410759(3)11129(4)4218(2)26.7(13)
C259669(4)12880(4)4405(3)32.0(14)
C269685(4)11408(4)5291(2)32.6(14)
C279704(3)10712(3)1718(2)15.2(10)
C289982(3)10004(3)2094(2)12.8(10)
C2910904(3)9952(3)2143(2)14.8(10)
C3011174(3)10643(3)1793(2)17.3(11)
C3110456(3)11096(3)1542(2)17.3(11)
C3210239(4)9457(3)742(2)19.9(11)
C3310543(4)8742(3)1088(2)23.2(12)
C3411446(4)8716(4)1111(2)25.5(12)
C3511706(4)9420(4)780(2)27.0(13)
C3610961(4)9876(4)552(2)24.0(12)
C379362(3)9438(3)2365(2)16.8(10)
C388074(4)9314(3)3016(2)27.8(13)
C399359(4)9631(4)3310(2)25.2(12)
C408707(3)11969(3)978(2)19.2(11)
C419001(3)11882(4)421(2)25.4(12)
C429040(4)12700(4)157(3)32.2(14)
C438780(4)13300(4)544(3)34.3(15)
C448575(4)12860(4)1050(3)28.1(13)
C456618(4)12253(5)750(3)34.0(15)
C466953(4)12057(5)220(2)35.9(15)
C477052(4)12841(5)-84(3)41.8(18)
C486788(4)13501(5)256(3)47(2)
C496516(4)13138(5)780(3)42.2(18)
C5012830(4)9142(4)2106(2)28.4(13)
C5111784(4)9540(4)3172(2)31.2(14)
C5211456(4)8081(3)2612(3)30.0(14)
Br39105.4(5)4645.0(4)3151.9(3)36.39(16)
Br49378.7(4)7089.4(3)2857.8(2)23.58(12)
Zn38533.9(4)6037.5(4)2817.2(2)14.26(12)
Zn46911.7(4)6408.1(3)2334.3(2)11.69(12)
Fe54509.2(5)5557.2(4)3672.3(3)14.94(15)
Fe67287.8(6)6999.9(8)4603.9(4)44.4(3)
Fe77625.6(5)7629.8(5)442.4(3)16.13(15)
Fe810724.4(5)5245.2(5)1250.4(3)19.26(16)
Si56578.6(9)6076.3(9)3577.9(5)15.4(3)
Si63490.5(9)5663.3(9)2545.3(6)15.9(3)
Si78604.7(9)6455.5(9)1496.4(5)13.2(3)
Si85358.9(9)8233.5(9)578.4(6)18.1(3)
O57245(2)6340(2)3060.7(13)15.8(7)
O66902(3)5080(2)3791.0(16)24.3(8)
O78180(2)6153(2)2089.8(13)14.7(7)
O89036(2)7304(2)1528.4(15)20.2(8)
N36403(3)5388(3)2174.7(16)13.1(8)
N46343(3)7647(3)2136.9(17)16.0(9)
C535490(3)6194(3)3340.4(19)14.5(10)
C545222(3)5731(3)2950.7(19)13.2(10)
C554303(3)6015(3)2908.1(19)15(1)
C564009(3)6677(3)3278(2)16.9(10)
C574712(3)6792(3)3533(2)17.6(11)
C584996(4)4794(3)4296(2)22.6(12)
C594772(4)4285(4)3930(2)25.7(13)
C603863(4)4552(4)3893(2)27.5(13)
C613526(4)5226(4)4236(2)29.2(13)
C624233(4)5379(3)4479(2)24.7(12)
C635866(3)5043(3)2663.9(19)13.3(10)
C647166(3)4707(3)2006(2)22.2(12)
C655862(4)5600(3)1730.0(19)19.9(11)
C666429(4)6796(4)4120(2)22.7(12)
C676505(5)7674(4)4083(2)37.9(16)
C686254(5)7998(5)4596(3)49(2)
C696024(4)7329(4)4957(2)30.5(14)
C706124(4)6599(4)4672(2)26.0(13)
C718499(5)6300(9)4356(4)97(5)
C728562(6)7144(10)4367(4)108(5)
C738259(6)7414(11)4892(5)122(6)
C748042(6)6712(10)5200(4)106(5)
C758190(5)6000(9)4880(3)89(4)
C762415(3)5753(4)2995(2)23.4(12)
C773336(3)6389(4)1931(2)23.7(12)
C783834(4)4540(3)2356(2)25.5(13)
C797684(3)6755(3)1093.0(19)13(1)
C806925(3)7449(3)1175(2)13.9(10)
C816366(3)7480(3)761.0(19)15.1(10)
C826794(3)6797(3)431(2)14.9(10)
C837576(3)6367(3)628.4(19)15.7(10)
C848036(4)8775(4)424(3)33.2(15)
C858770(4)8102(4)340(2)24.0(12)
C868708(4)7694(4)-120(2)23.6(12)
C877927(4)8133(4)-327(2)30.5(14)
C887520(4)8783(4)14(3)36.4(16)
C896798(3)8015(3)1622.4(19)15.5(10)
C906428(4)8156(3)2579(2)23.9(12)
C915395(3)7734(3)2099(2)20.3(11)
C929396(3)5554(3)1203(2)17.3(11)
C939625(3)4718(3)1464(2)22.2(12)
C9410248(4)4199(4)1108(2)29.9(14)
C9510415(4)4702(4)630(2)32.0(15)
C969900(3)5531(4)684(2)23.8(12)
C9711064(4)5968(5)1774(3)45(2)
C9811430(5)5095(6)1871(3)52(2)
C9911982(4)4843(4)1393(3)42.5(18)
C10011936(4)5545(5)1032(3)39.0(16)
C10111380(5)6232(4)1258(3)41.8(17)
C1025377(4)8246(4)-156(2)27.1(13)
C1035277(4)9336(4)786(3)34.3(15)
C1044340(4)7842(4)894(2)26.0(12)
O92739(7)12698(5)1314(6)252(8)
C1063385(5)12254(4)1465(3)149(5)
C1073446(8)11310(4)1600(5)136(5)
C1054170(6)12613(7)1545(5)139(5)
O10A11718(6)1767(4)2768(4)75(3)
C10911596(5)2527(4)2660(3)58(3)
C10811142(9)2937(6)2192(4)64(4)
C11011868(11)3128(6)2993(6)91(6)
O10B11408(7)5721(7)4641(4)51(3)
C1A10939(5)5810(5)4297(3)36(3)
C1B10540(10)5092(7)4161(6)49(5)
C1C10696(10)6652(6)3986(5)45(4)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for mo_B0009_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Br126.2(3)11.6(3)47.7(4)-5.5(2)1.4(3)0.3(2)
Br238.1(3)15.9(3)31.2(3)-3.6(2)-13.4(3)-11.2(2)
Zn113.9(3)14.1(3)23.0(3)-6.2(2)-4.5(2)-1.0(2)
Zn213.7(3)12.7(3)18.7(3)-5.2(2)-3.5(2)-2.2(2)
Fe119.1(4)27.0(4)21.7(4)-14.7(3)-0.9(3)-6.1(3)
Fe221.1(4)44.5(5)28.0(5)-13.5(4)1.8(3)-17.6(4)
Fe314.4(3)12.3(3)16.5(4)-2.8(3)1.0(3)-2.8(3)
Fe414.1(4)24.2(4)23.2(4)2.9(3)-7.2(3)-3.4(3)
Si114.6(7)23.4(8)22.3(8)-13.6(6)-2.2(6)-4.0(6)
Si220.3(7)28.8(8)19.9(8)-6.9(6)-4.4(6)-8.7(6)
Si313.9(7)13.5(7)17.7(7)-3.9(5)-4.1(5)-0.9(5)
Si414.6(7)14.4(7)24.7(8)1.1(6)-3.4(6)0.4(5)
O111.3(17)18.6(18)22.6(19)-9.0(15)-2.6(14)-1.9(14)
O219(2)26(2)35(2)-18.1(18)-5.1(18)0.3(16)
O314.1(17)17.7(18)20.6(19)-6.1(15)-4.4(14)-0.9(14)
O422(2)20.5(19)26(2)-13.5(16)-0.5(16)-1.0(16)
N126(2)19(2)19(2)-1.0(18)-5.5(19)-7.3(19)
N217(2)13(2)21(2)-0.5(17)1.2(18)-2.9(17)
C118(3)20(3)22(3)-11(2)0(2)-4(2)
C216(3)16(3)24(3)-11(2)-4(2)0(2)
C318(3)23(3)16(3)-10(2)-2(2)-5(2)
C421(3)24(3)17(3)-7(2)-1(2)-4(2)
C523(3)27(3)21(3)-12(2)0(2)-9(2)
C630(3)39(4)25(3)-21(3)3(3)3(3)
C742(4)28(3)43(4)-19(3)7(3)1(3)
C823(3)38(4)50(4)-29(3)-1(3)-6(3)
C954(4)47(4)20(3)-19(3)-1(3)6(3)
C1029(3)36(4)33(4)-19(3)13(3)-10(3)
C1122(3)15(3)24(3)-8(2)-6(2)-4(2)
C1221(3)29(3)27(3)-5(2)-6(2)-11(2)
C1350(4)20(3)31(3)2(2)-14(3)-11(3)
C1418(3)31(3)22(3)-12(2)0(2)-10(2)
C1534(3)36(3)21(3)-10(3)-1(3)-13(3)
C1645(4)49(4)31(4)-9(3)-1(3)-27(3)
C1736(4)57(4)25(3)-9(3)5(3)-22(3)
C1830(3)49(4)24(3)-14(3)2(3)-14(3)
C1922(4)99(8)69(6)32(6)-5(4)-11(4)
C2029(4)83(6)43(4)-19(4)-11(3)-9(4)
C2124(3)80(6)51(5)-8(4)-3(3)-19(4)
C2234(4)90(7)92(7)-54(6)-24(5)9(4)
C2334(5)53(6)167(12)4(7)-46(6)-9(4)
C2418(3)41(4)22(3)-3(3)-4(2)-6(2)
C2534(3)35(3)35(4)-6(3)-13(3)-16(3)
C2629(3)48(4)27(3)-8(3)-8(3)-15(3)
C2715(2)12(2)19(3)-6(2)-2(2)-1.7(19)
C2812(2)7(2)19(3)-4.0(19)-2.1(19)0.1(18)
C2915(2)12(2)18(3)-3.8(19)-1(2)-3.4(19)
C3016(2)14(2)21(3)-5(2)0(2)-4(2)
C3120(3)9(2)22(3)-1(2)-1(2)-2(2)
C3222(3)21(3)17(3)-6(2)1(2)-3(2)
C3333(3)22(3)16(3)-8(2)4(2)-12(2)
C3429(3)21(3)24(3)-11(2)2(2)2(2)
C3527(3)29(3)25(3)-12(2)7(2)-7(2)
C3628(3)27(3)16(3)-6(2)6(2)-8(2)
C3715(2)13(2)23(3)-5(2)1(2)-3.6(19)
C3822(3)19(3)39(3)-4(2)12(3)-6(2)
C3931(3)23(3)17(3)-1(2)-1(2)5(2)
C4013(2)22(3)23(3)-5(2)-6(2)-1(2)
C4115(3)33(3)25(3)0(2)-2(2)1(2)
C4215(3)49(4)32(3)10(3)-8(2)-9(3)
C4335(3)26(3)47(4)16(3)-23(3)-14(3)
C4427(3)26(3)36(3)-1(3)-16(3)-9(2)
C4520(3)55(4)30(3)9(3)-10(3)-13(3)
C4633(3)56(4)28(3)0(3)-9(3)-27(3)
C4722(3)77(5)30(4)15(4)-14(3)-20(3)
C4823(3)48(4)60(5)30(4)-10(3)3(3)
C4915(3)61(5)41(4)3(3)-2(3)10(3)
C5017(3)30(3)37(3)-1(3)-5(2)-1(2)
C5123(3)40(4)29(3)1(3)-8(3)1(3)
C5224(3)18(3)45(4)6(3)-5(3)-1(2)
Br360.0(4)14.1(3)41.5(4)1.5(2)-31.7(3)-5.0(3)
Br426.5(3)19.1(3)29.2(3)-6.4(2)-0.9(2)-13.8(2)
Zn316.8(3)14.1(3)13.9(3)0.4(2)-4.2(2)-7.1(2)
Zn413.4(3)10.5(3)12.5(3)-0.8(2)-1.7(2)-5.4(2)
Fe518.8(4)14.6(3)12.5(4)-3.5(3)2.4(3)-8.1(3)
Fe636.0(5)90.5(8)19.9(5)-24.6(5)5.8(4)-40.7(6)
Fe715.0(4)20.2(4)13.9(4)4.1(3)-1.9(3)-7.7(3)
Fe814.5(4)26.1(4)17.9(4)-7.2(3)-6.4(3)0.7(3)
Si520.6(7)17.1(7)11.7(7)-0.9(5)-2.0(6)-11.6(6)
Si614.1(7)16.3(7)18.2(7)-4.4(6)-0.9(6)-4.6(5)
Si712.7(6)14.5(7)12.9(7)0.5(5)-1.7(5)-5.0(5)
Si816.7(7)18.1(7)19.6(7)3.5(6)-5.2(6)-3.5(6)
O518.3(18)19.2(18)12.6(17)-1.2(14)-1.9(14)-10.4(15)
O628(2)24(2)26(2)6.1(16)-11.1(17)-14.4(17)
O714.8(17)16.8(17)13.3(17)-0.2(14)-1.7(14)-5.1(14)
O820.3(19)20.9(19)23(2)3.6(15)-6.7(16)-12.1(15)
N313(2)14(2)13(2)-3.4(16)2.2(16)-5.6(16)
N419(2)13(2)16(2)-2.3(17)-0.9(17)-3.4(17)
C5319(2)15(2)12(2)-3.1(19)3.1(19)-10(2)
C5419(2)12(2)10(2)-2.4(18)0.7(19)-8.9(19)
C5520(3)12(2)14(2)-2.2(19)0(2)-6(2)
C5617(3)15(2)16(3)-1(2)2(2)-3(2)
C5727(3)14(2)14(2)-4(2)2(2)-10(2)
C5829(3)23(3)16(3)5(2)-2(2)-13(2)
C5938(3)20(3)18(3)-1(2)6(2)-10(2)
C6039(3)24(3)26(3)6(2)-5(3)-24(3)
C6128(3)33(3)24(3)3(3)9(2)-12(3)
C6239(3)20(3)14(3)-1(2)5(2)-8(2)
C6318(2)11(2)13(2)-2.0(18)0.0(19)-7.0(19)
C6420(3)17(3)30(3)-9(2)6(2)-6(2)
C6527(3)27(3)10(2)-3(2)-1(2)-14(2)
C6633(3)25(3)16(3)-7(2)-2(2)-18(2)
C6763(5)41(4)18(3)-10(3)4(3)-33(3)
C6885(6)45(4)29(4)-24(3)10(4)-39(4)
C6939(4)45(4)12(3)-13(3)3(2)-20(3)
C7026(3)41(3)16(3)-6(2)2(2)-20(3)
C7135(5)222(14)49(6)-71(7)-3(4)-34(7)
C7263(6)243(15)53(6)-72(8)27(5)-105(9)
C7356(6)271(19)76(8)-99(10)20(5)-94(9)
C7431(5)254(17)42(5)-70(8)-14(4)-11(7)
C7538(5)183(12)41(5)-36(6)-9(4)6(6)
C7617(3)24(3)29(3)-2(2)3(2)-8(2)
C7716(3)31(3)25(3)1(2)-4(2)-6(2)
C7818(3)22(3)40(4)-12(3)-7(2)-5(2)
C7913(2)15(2)12(2)0.2(19)0.3(19)-5.4(19)
C8014(2)12(2)17(3)1.9(19)-2.7(19)-7.0(19)
C8117(2)14(2)14(2)4.0(19)-1(2)-6(2)
C8213(2)19(3)14(2)0(2)-2.3(19)-7(2)
C8316(2)18(3)13(2)0(2)0(2)-6(2)
C8444(4)23(3)33(3)-3(3)11(3)-21(3)
C8520(3)34(3)21(3)6(2)-1(2)-19(2)
C8622(3)34(3)15(3)4(2)5(2)-16(2)
C8733(3)49(4)13(3)14(3)-5(2)-24(3)
C8835(4)33(3)38(4)20(3)3(3)-16(3)
C8918(3)13(2)17(3)2.7(19)-1(2)-9(2)
C9038(3)16(3)19(3)-4(2)-4(2)-6(2)
C9116(3)17(3)26(3)2(2)0(2)-2(2)
C9215(2)22(3)18(3)-3(2)-8(2)-6(2)
C9319(3)19(3)30(3)-6(2)-8(2)-1(2)
C9428(3)28(3)37(4)-17(3)-16(3)3(2)
C9520(3)50(4)28(3)-25(3)-7(2)3(3)
C9617(3)42(3)14(3)-6(2)-5(2)-4(2)
C9718(3)67(5)56(5)-38(4)-16(3)3(3)
C9850(4)89(6)32(4)22(4)-28(3)-43(5)
C9919(3)33(4)79(6)-18(4)-21(3)5(3)
C10030(3)57(5)38(4)-11(3)-3(3)-23(3)
C10142(4)37(4)54(5)-1(3)-32(4)-9(3)
C10225(3)36(3)20(3)5(2)-9(2)-5(3)
C10336(4)21(3)48(4)3(3)-20(3)-1(3)
C10422(3)36(3)20(3)0(2)-3(2)-5(2)
O9248(12)84(7)450(20)-102(9)-221(13)67(7)
C106156(10)90(7)200(14)-65(7)-80(9)52(6)
C107192(13)98(7)99(9)-46(6)-18(9)36(7)
C105172(11)122(10)120(11)-56(8)-66(9)40(7)
O10A56(6)44(5)130(9)20(5)-41(6)-14(4)
C10950(7)38(5)85(8)12(5)-15(6)-12(5)
C10870(9)42(7)84(9)17(6)-18(7)-23(6)
C110105(14)54(8)125(12)14(7)-62(11)-20(8)
O10B49(7)57(7)60(7)-9(5)-25(6)-24(6)
C1A28(7)41(6)42(7)-16(5)-9(5)-4(5)
C1B39(9)39(7)76(12)-14(7)-34(9)-3(6)
C1C38(9)45(7)53(9)-12(6)-7(7)-4(6)

 

Table 4 Bond Lengths for mo_B0009_0m.
AtomAtomLength/Å AtomAtomLength/Å
Br1Zn12.3566(8) Zn4O51.979(3)
Br2Zn12.3541(8) Zn4O71.963(3)
Zn1Zn22.9045(8) Zn4N32.055(4)
Zn1O11.987(4) Zn4N42.055(4)
Zn1O31.985(3) Fe5C532.040(5)
Zn2O11.969(3) Fe5C542.019(5)
Zn2O31.970(4) Fe5C552.053(5)
Zn2N12.044(4) Fe5C562.039(5)
Zn2N22.047(4) Fe5C572.054(5)
Fe1C12.049(5) Fe5C582.046(5)
Fe1C22.033(5) Fe5C592.059(6)
Fe1C32.062(5) Fe5C602.055(5)
Fe1C42.048(5) Fe5C612.049(5)
Fe1C52.050(5) Fe5C622.032(5)
Fe1C62.045(6) Fe6C662.045(5)
Fe1C72.051(6) Fe6C672.025(7)
Fe1C82.045(6) Fe6C682.041(9)
Fe1C92.049(6) Fe6C692.035(6)
Fe1C102.052(6) Fe6C702.027(5)
Fe2C142.071(5) Fe6C712.048(10)
Fe2C152.042(6) Fe6C722.046(8)
Fe2C162.033(7) Fe6C732.031(8)
Fe2C172.034(7) Fe6C742.022(9)
Fe2C182.042(6) Fe6C752.058(11)
Fe2C192.042(8) Fe7C792.056(5)
Fe2C202.033(7) Fe7C802.035(5)
Fe2C212.046(7) Fe7C812.066(5)
Fe2C222.032(8) Fe7C822.047(5)
Fe2C232.038(9) Fe7C832.046(5)
Fe3C272.043(5) Fe7C842.056(6)
Fe3C282.027(5) Fe7C852.052(5)
Fe3C292.063(5) Fe7C862.056(5)
Fe3C302.047(5) Fe7C872.060(5)
Fe3C312.044(5) Fe7C882.039(6)
Fe3C322.056(5) Fe8C922.061(5)
Fe3C332.054(5) Fe8C932.042(6)
Fe3C342.054(5) Fe8C942.050(6)
Fe3C352.049(5) Fe8C952.038(5)
Fe3C362.047(5) Fe8C962.035(5)
Fe4C402.050(5) Fe8C972.040(6)
Fe4C412.036(5) Fe8C982.028(6)
Fe4C422.039(6) Fe8C992.023(6)
Fe4C432.037(6) Fe8C1002.031(6)
Fe4C442.042(6) Fe8C1012.053(7)
Fe4C452.050(6) Si5O51.623(4)
Fe4C462.041(6) Si5O61.640(4)
Fe4C472.028(6) Si5C531.863(5)
Fe4C482.024(6) Si5C661.844(5)
Fe4C492.036(6) Si6C551.879(5)
Si1O11.618(4) Si6C761.875(5)
Si1O21.638(4) Si6C771.866(6)
Si1C11.857(6) Si6C781.865(5)
Si1C141.835(6) Si7O71.619(3)
Si2C31.878(5) Si7O81.649(4)
Si2C241.877(6) Si7C791.853(5)
Si2C251.868(6) Si7C921.848(5)
Si2C261.877(6) Si8C811.876(5)
Si3O31.626(4) Si8C1021.860(6)
Si3O41.641(4) Si8C1031.870(6)
Si3C271.860(5) Si8C1041.867(6)
Si3C401.847(6) N3C631.511(6)
Si4C291.872(5) N3C641.491(6)
Si4C501.872(6) N3C651.486(6)
Si4C511.874(6) N4C891.513(6)
Si4C521.863(6) N4C901.488(6)
N1C111.510(7) N4C911.481(6)
N1C121.483(7) C53C541.451(6)
N1C131.494(7) C53C571.448(7)
N2C371.510(6) C54C551.439(7)
N2C381.491(7) C54C631.505(6)
N2C391.486(7) C55C561.448(7)
C1C21.451(7) C56C571.409(7)
C1C51.431(8) C58C591.421(8)
C2C31.455(7) C58C621.414(8)
C2C111.502(8) C59C601.417(8)
C3C41.444(8) C60C611.425(8)
C4C51.413(7) C61C621.419(8)
C6C71.388(9) C66C671.430(8)
C6C101.394(9) C66C701.433(7)
C7C81.377(10) C67C681.421(8)
C8C91.406(10) C68C691.405(9)
C9C101.447(9) C69C701.409(8)
C14C151.442(8) C71C721.381(17)
C14C181.436(8) C71C751.415(14)
C15C161.412(9) C72C731.424(12)
C16C171.420(9) C73C741.374(19)
C17C181.414(9) C74C751.430(16)
C19C201.403(12) C79C801.464(7)
C19C231.395(14) C79C831.435(7)
C20C211.395(10) C80C811.458(7)
C21C221.395(11) C80C891.491(7)
C22C231.394(14) C81C821.442(7)
C27C281.449(7) C82C831.417(7)
C27C311.427(7) C84C851.420(9)
C28C291.453(7) C84C881.410(9)
C28C371.502(7) C85C861.420(8)
C29C301.439(7) C86C871.431(8)
C30C311.413(7) C87C881.414(9)
C32C331.423(8) C92C931.437(7)
C32C361.425(8) C92C961.428(7)
C33C341.417(8) C93C941.424(8)
C34C351.426(8) C94C951.405(9)
C35C361.420(8) C95C961.421(8)
C40C411.430(8) C97C981.416(11)
C40C441.430(8) C97C1011.383(10)
C41C421.419(8) C98C991.423(11)
C42C431.404(9) C99C1001.376(10)
C43C441.426(9) C100C1011.378(10)
C45C461.409(9) O9C1061.2063
C45C491.406(10) C106C1071.5047
C46C471.429(9) C106C1051.5046
C47C481.394(11) O10AC1091.2063
C48C491.433(10) C109C1081.5041
Br3Zn32.3594(8) C109C1101.5044
Br4Zn32.3591(8) O10BC1A1.2058
Zn3Zn42.9181(8) C1AC1B1.5049
Zn3O51.997(3) C1AC1C1.5044
Zn3O71.989(3)    

 

Table 5 Bond Angles for mo_B0009_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
Br1Zn1Zn2118.84(3) O5Zn3Zn442.54(10)
Br2Zn1Br1119.00(3) O7Zn3Br3116.45(10)
Br2Zn1Zn2122.15(3) O7Zn3Br4107.93(10)
O1Zn1Br1106.80(10) O7Zn3Zn442.05(10)
O1Zn1Br2116.30(10) O7Zn3O584.55(14)
O1Zn1Zn242.52(10) O5Zn4Zn343.03(10)
O3Zn1Br1114.55(10) O5Zn4N3114.61(15)
O3Zn1Br2110.32(10) O5Zn4N4108.55(15)
O3Zn1Zn242.55(10) O7Zn4Zn342.74(10)
O3Zn1O185.07(14) O7Zn4O585.74(14)
O1Zn2Zn143.00(10) O7Zn4N3106.77(15)
O1Zn2O385.95(14) O7Zn4N4113.23(15)
O1Zn2N1112.51(16) N3Zn4Zn3117.40(12)
O1Zn2N2106.49(16) N3Zn4N4122.11(17)
O3Zn2Zn142.94(10) N4Zn4Zn3120.44(12)
O3Zn2N1108.13(16) C53Fe5C5570.9(2)
O3Zn2N2113.93(16) C53Fe5C5741.4(2)
N1Zn2Zn1118.60(13) C53Fe5C58105.1(2)
N1Zn2N2123.53(18) C53Fe5C59121.5(2)
N2Zn2Zn1117.82(12) C53Fe5C60158.8(2)
C1Fe1C370.7(2) C53Fe5C61157.4(2)
C1Fe1C540.9(2) C54Fe5C5341.89(18)
C1Fe1C7123.0(3) C54Fe5C5541.4(2)
C1Fe1C9157.0(3) C54Fe5C5668.6(2)
C1Fe1C10120.0(2) C54Fe5C5769.10(19)
C2Fe1C141.7(2) C54Fe5C58123.6(2)
C2Fe1C341.6(2) C54Fe5C59108.8(2)
C2Fe1C468.6(2) C54Fe5C60124.0(2)
C2Fe1C568.5(2) C54Fe5C61159.6(2)
C2Fe1C6120.9(2) C54Fe5C62158.8(2)
C2Fe1C7107.2(2) C55Fe5C5769.68(19)
C2Fe1C8124.2(2) C55Fe5C59124.8(2)
C2Fe1C9160.7(3) C55Fe5C60108.8(2)
C2Fe1C10155.8(2) C56Fe5C5369.3(2)
C4Fe1C169.1(2) C56Fe5C5541.43(19)
C4Fe1C341.1(2) C56Fe5C5740.3(2)
C4Fe1C540.3(2) C56Fe5C58155.9(2)
C4Fe1C7157.9(3) C56Fe5C59162.0(2)
C4Fe1C9108.8(3) C56Fe5C60125.3(2)
C4Fe1C10125.4(2) C56Fe5C61107.6(2)
C5Fe1C369.2(2) C57Fe5C59157.0(2)
C5Fe1C7160.2(3) C57Fe5C60159.6(2)
C5Fe1C10108.3(2) C58Fe5C55160.9(2)
C6Fe1C1106.4(2) C58Fe5C57120.3(2)
C6Fe1C3156.4(2) C58Fe5C5940.5(2)
C6Fe1C4161.2(2) C58Fe5C6067.9(2)
C6Fe1C5124.7(2) C58Fe5C6168.1(2)
C6Fe1C739.6(3) C60Fe5C5940.3(2)
C6Fe1C967.7(3) C61Fe5C55122.5(2)
C6Fe1C1039.8(3) C61Fe5C57121.9(2)
C7Fe1C3121.3(2) C61Fe5C5968.2(2)
C7Fe1C1067.3(3) C61Fe5C6040.6(2)
C8Fe1C1159.7(3) C62Fe5C53120.2(2)
C8Fe1C3108.0(2) C62Fe5C55157.5(2)
C8Fe1C4123.9(2) C62Fe5C56120.7(2)
C8Fe1C5158.9(3) C62Fe5C57104.9(2)
C8Fe1C666.2(2) C62Fe5C5840.6(2)
C8Fe1C739.3(3) C62Fe5C5968.4(2)
C8Fe1C940.2(3) C62Fe5C6068.4(2)
C8Fe1C1067.5(2) C62Fe5C6140.7(2)
C9Fe1C3123.8(3) C66Fe6C71108.1(3)
C9Fe1C5122.8(3) C66Fe6C72126.2(3)
C9Fe1C767.5(3) C66Fe6C75120.4(4)
C9Fe1C1041.3(3) C67Fe6C6641.1(2)
C10Fe1C3161.7(2) C67Fe6C6840.9(2)
C15Fe2C1441.0(2) C67Fe6C6968.4(3)
C15Fe2C1868.1(2) C67Fe6C7068.3(3)
C15Fe2C19111.4(3) C67Fe6C71122.2(3)
C15Fe2C21144.7(3) C67Fe6C72110.0(4)
C16Fe2C1469.1(2) C67Fe6C73125.7(6)
C16Fe2C1540.6(2) C67Fe6C75156.6(3)
C16Fe2C1740.9(3) C68Fe6C6669.4(2)
C16Fe2C1868.4(3) C68Fe6C71157.0(4)
C16Fe2C19133.9(4) C68Fe6C72122.6(5)
C16Fe2C20108.7(3) C68Fe6C75160.9(3)
C16Fe2C21113.0(3) C69Fe6C6669.4(2)
C16Fe2C23173.8(4) C69Fe6C6840.3(3)
C17Fe2C1469.1(2) C69Fe6C71161.9(4)
C17Fe2C1568.4(3) C69Fe6C72156.1(4)
C17Fe2C1840.6(3) C69Fe6C75124.4(3)
C17Fe2C19172.0(4) C70Fe6C6641.2(2)
C17Fe2C21107.7(3) C70Fe6C6868.2(3)
C17Fe2C23145.3(4) C70Fe6C6940.6(2)
C18Fe2C1440.9(2) C70Fe6C71125.9(4)
C18Fe2C21132.7(3) C70Fe6C72162.9(3)
C19Fe2C14116.4(3) C70Fe6C73154.1(3)
C19Fe2C18147.3(3) C70Fe6C75107.5(4)
C19Fe2C2167.5(3) C71Fe6C7540.3(4)
C20Fe2C14146.8(3) C72Fe6C7139.4(5)
C20Fe2C15115.4(3) C72Fe6C7566.8(5)
C20Fe2C17132.0(3) C73Fe6C66163.2(5)
C20Fe2C18171.3(3) C73Fe6C68107.0(5)
C20Fe2C1940.3(3) C73Fe6C69119.2(3)
C20Fe2C2140.0(3) C73Fe6C7168.4(5)
C20Fe2C2367.2(4) C73Fe6C7240.9(4)
C21Fe2C14172.8(3) C73Fe6C7568.3(6)
C22Fe2C14134.5(3) C74Fe6C66155.9(5)
C22Fe2C15174.9(3) C74Fe6C67161.3(5)
C22Fe2C16143.8(4) C74Fe6C68123.7(4)
C22Fe2C17113.4(4) C74Fe6C69106.6(3)
C22Fe2C18109.9(3) C74Fe6C70120.4(4)
C22Fe2C1967.5(4) C74Fe6C7168.0(4)
C22Fe2C2067.2(3) C74Fe6C7266.8(5)
C22Fe2C2140.0(3) C74Fe6C7339.6(5)
C22Fe2C2340.0(4) C74Fe6C7541.0(4)
C23Fe2C14111.5(3) C79Fe7C8170.84(19)
C23Fe2C15136.0(4) C79Fe7C87158.0(2)
C23Fe2C18116.4(4) C80Fe7C7941.92(19)
C23Fe2C1940.0(4) C80Fe7C8141.66(19)
C23Fe2C2167.2(3) C80Fe7C8268.74(19)
C27Fe3C2970.59(19) C80Fe7C8368.93(19)
C27Fe3C3069.1(2) C80Fe7C84106.9(2)
C27Fe3C3140.86(19) C80Fe7C85122.4(2)
C27Fe3C32105.3(2) C80Fe7C86158.2(2)
C27Fe3C33123.4(2) C80Fe7C87159.2(2)
C27Fe3C34161.2(2) C80Fe7C88122.9(2)
C27Fe3C35155.2(2) C82Fe7C7969.21(19)
C27Fe3C36119.1(2) C82Fe7C8141.03(19)
C28Fe3C2741.72(19) C82Fe7C84158.8(2)
C28Fe3C2941.62(19) C82Fe7C85159.4(2)
C28Fe3C3068.69(19) C82Fe7C86123.3(2)
C28Fe3C3168.70(19) C82Fe7C87108.2(2)
C28Fe3C32122.2(2) C83Fe7C7940.95(19)
C28Fe3C33109.1(2) C83Fe7C8169.40(19)
C28Fe3C34125.7(2) C83Fe7C8240.52(19)
C28Fe3C35161.8(2) C83Fe7C84159.2(2)
C28Fe3C36156.8(2) C83Fe7C85123.3(2)
C30Fe3C2940.98(19) C83Fe7C86107.4(2)
C30Fe3C32157.9(2) C83Fe7C87123.0(2)
C30Fe3C33160.0(2) C84Fe7C79122.3(2)
C30Fe3C34123.6(2) C84Fe7C81121.9(2)
C30Fe3C35107.3(2) C84Fe7C8668.4(2)
C30Fe3C36122.0(2) C84Fe7C8768.0(3)
C31Fe3C2969.2(2) C85Fe7C79106.5(2)
C31Fe3C3040.4(2) C85Fe7C81158.5(2)
C31Fe3C32121.6(2) C85Fe7C8440.4(2)
C31Fe3C33159.0(2) C85Fe7C8640.5(2)
C31Fe3C34157.6(2) C85Fe7C8767.8(2)
C31Fe3C35120.6(2) C86Fe7C79121.2(2)
C31Fe3C36105.2(2) C86Fe7C81159.0(2)
C32Fe3C29159.4(2) C86Fe7C8740.7(2)
C33Fe3C29124.0(2) C87Fe7C81122.5(2)
C33Fe3C3240.5(2) C88Fe7C79159.2(2)
C34Fe3C29109.0(2) C88Fe7C81106.9(2)
C34Fe3C3268.1(2) C88Fe7C82123.4(2)
C34Fe3C3340.4(2) C88Fe7C83159.0(2)
C35Fe3C29123.7(2) C88Fe7C8440.3(3)
C35Fe3C3268.3(2) C88Fe7C8567.6(2)
C35Fe3C3368.2(2) C88Fe7C8668.2(2)
C35Fe3C3440.7(2) C88Fe7C8740.3(3)
C36Fe3C29159.1(2) C93Fe8C9241.0(2)
C36Fe3C3240.6(2) C93Fe8C9440.7(2)
C36Fe3C3368.2(2) C93Fe8C101150.3(3)
C36Fe3C3468.2(2) C94Fe8C9269.0(2)
C36Fe3C3540.6(2) C94Fe8C101168.4(3)
C41Fe4C4041.0(2) C95Fe8C9268.8(2)
C41Fe4C4240.7(2) C95Fe8C9368.1(2)
C41Fe4C4368.0(3) C95Fe8C9440.2(3)
C41Fe4C4468.2(2) C95Fe8C97169.8(3)
C41Fe4C45126.1(3) C95Fe8C101130.9(3)
C41Fe4C46107.0(3) C96Fe8C9240.8(2)
C41Fe4C49163.5(3) C96Fe8C9368.3(2)
C42Fe4C4069.2(2) C96Fe8C9468.3(2)
C42Fe4C4468.5(3) C96Fe8C9540.8(2)
C42Fe4C45161.4(3) C96Fe8C97132.4(3)
C42Fe4C46123.4(3) C96Fe8C101109.6(3)
C43Fe4C4069.0(2) C97Fe8C92110.8(2)
C43Fe4C4240.3(3) C97Fe8C93118.9(3)
C43Fe4C4440.9(2) C97Fe8C94149.9(3)
C43Fe4C45157.9(3) C97Fe8C10139.5(3)
C43Fe4C46160.0(3) C98Fe8C92132.8(3)
C44Fe4C4040.9(2) C98Fe8C93110.0(3)
C44Fe4C45123.3(2) C98Fe8C94116.0(3)
C45Fe4C40109.3(2) C98Fe8C95146.8(3)
C46Fe4C40120.8(3) C98Fe8C96171.9(3)
C46Fe4C44157.2(2) C98Fe8C9740.7(3)
C46Fe4C4540.3(2) C98Fe8C10067.6(3)
C47Fe4C40155.2(3) C98Fe8C10167.6(3)
C47Fe4C41119.0(3) C99Fe8C92171.9(3)
C47Fe4C42104.9(3) C99Fe8C93131.9(3)
C47Fe4C43122.8(3) C99Fe8C94107.7(3)
C47Fe4C44161.1(3) C99Fe8C95113.9(3)
C47Fe4C4568.3(3) C99Fe8C96145.9(3)
C47Fe4C4641.1(3) C99Fe8C9768.0(3)
C47Fe4C4968.5(3) C99Fe8C9841.1(3)
C48Fe4C40163.9(3) C99Fe8C10039.7(3)
C48Fe4C41153.4(3) C99Fe8C10167.1(3)
C48Fe4C42118.3(3) C100Fe8C92148.0(3)
C48Fe4C43106.7(3) C100Fe8C93169.5(3)
C48Fe4C44125.9(3) C100Fe8C94130.1(3)
C48Fe4C4568.4(3) C100Fe8C95108.0(3)
C48Fe4C4668.5(3) C100Fe8C96115.6(3)
C48Fe4C4740.3(3) C100Fe8C9766.5(3)
C48Fe4C4941.3(3) C100Fe8C10139.4(3)
C49Fe4C40126.7(2) C101Fe8C92117.5(2)
C49Fe4C42155.2(3) O5Si5O6110.3(2)
C49Fe4C43121.9(3) O5Si5C53105.7(2)
C49Fe4C44109.7(3) O5Si5C66113.2(2)
C49Fe4C4540.2(3) O6Si5C53109.4(2)
C49Fe4C4668.2(3) O6Si5C66111.3(2)
O1Si1O2109.7(2) C66Si5C53106.8(2)
O1Si1C1106.3(2) C76Si6C55108.1(2)
O1Si1C14109.1(2) C77Si6C55109.0(2)
O2Si1C1108.5(2) C77Si6C76108.9(3)
O2Si1C14112.9(2) C78Si6C55113.2(2)
C14Si1C1110.0(3) C78Si6C76108.3(3)
C24Si2C3111.1(2) C78Si6C77109.3(3)
C24Si2C26106.1(3) O7Si7O8109.26(19)
C25Si2C3113.4(3) O7Si7C79106.3(2)
C25Si2C24107.8(3) O7Si7C92109.5(2)
C25Si2C26111.2(3) O8Si7C79108.9(2)
C26Si2C3107.0(3) O8Si7C92113.8(2)
O3Si3O4109.40(19) C92Si7C79108.8(2)
O3Si3C27105.3(2) C102Si8C81107.7(2)
O3Si3C40112.7(2) C102Si8C103110.8(3)
O4Si3C27110.4(2) C102Si8C104106.4(3)
O4Si3C40111.5(2) C103Si8C81113.2(3)
C40Si3C27107.3(2) C104Si8C81110.9(2)
C29Si4C51111.1(2) C104Si8C103107.6(3)
C50Si4C29108.1(2) Zn4O5Zn394.43(14)
C50Si4C51106.5(3) Si5O5Zn3135.6(2)
C52Si4C29113.3(2) Si5O5Zn4120.30(19)
C52Si4C50109.8(3) Zn4O7Zn395.21(14)
C52Si4C51107.9(3) Si7O7Zn3135.4(2)
Zn2O1Zn194.47(15) Si7O7Zn4122.5(2)
Si1O1Zn1134.6(2) C63N3Zn4111.7(3)
Si1O1Zn2122.6(2) C64N3Zn4106.9(3)
Zn2O3Zn194.51(15) C64N3C63108.5(4)
Si3O3Zn1134.5(2) C65N3Zn4112.3(3)
Si3O3Zn2121.9(2) C65N3C63109.5(4)
C11N1Zn2113.5(3) C65N3C64107.8(4)
C12N1Zn2111.5(3) C89N4Zn4112.6(3)
C12N1C11109.4(4) C90N4Zn4106.6(3)
C12N1C13108.0(4) C90N4C89108.2(4)
C13N1Zn2106.2(3) C91N4Zn4112.1(3)
C13N1C11108.0(4) C91N4C89109.3(4)
C37N2Zn2112.2(3) C91N4C90107.8(4)
C38N2Zn2106.6(3) Si5C53Fe5125.5(3)
C38N2C37108.3(4) C54C53Fe568.3(3)
C39N2Zn2111.9(3) C54C53Si5129.8(4)
C39N2C37109.6(4) C57C53Fe569.8(3)
C39N2C38108.0(4) C57C53Si5124.6(4)
Si1C1Fe1125.5(3) C57C53C54105.7(4)
C2C1Fe168.6(3) C53C54Fe569.8(3)
C2C1Si1126.6(4) C53C54C63120.9(4)
C5C1Fe169.6(3) C55C54Fe570.6(3)
C5C1Si1127.6(4) C55C54C53110.5(4)
C5C1C2105.7(5) C55C54C63128.6(4)
C1C2Fe169.8(3) C63C54Fe5125.1(3)
C1C2C3109.9(5) Si6C55Fe5123.0(2)
C1C2C11122.0(5) C54C55Fe568.0(3)
C3C2Fe170.3(3) C54C55Si6134.8(4)
C3C2C11128.0(5) C54C55C56104.9(4)
C11C2Fe1126.2(3) C56C55Fe568.8(3)
Si2C3Fe1122.4(2) C56C55Si6120.1(4)
C2C3Fe168.1(3) C55C56Fe569.8(3)
C2C3Si2132.9(4) C57C56Fe570.4(3)
C4C3Fe168.9(3) C57C56C55110.4(4)
C4C3Si2121.8(4) C53C57Fe568.8(3)
C4C3C2105.0(4) C56C57Fe569.3(3)
C3C4Fe170.0(3) C56C57C53108.5(4)
C5C4Fe169.9(3) C59C58Fe570.2(3)
C5C4C3109.6(5) C62C58Fe569.2(3)
C1C5Fe169.5(3) C62C58C59108.4(5)
C4C5Fe169.7(3) C58C59Fe569.3(3)
C4C5C1109.6(5) C60C59Fe569.7(3)
C7C6Fe170.4(4) C60C59C58107.6(5)
C7C6C10109.5(6) C59C60Fe570.0(3)
C10C6Fe170.4(4) C59C60C61108.2(5)
C6C7Fe170.0(4) C61C60Fe569.4(3)
C8C7Fe170.1(4) C60C61Fe569.9(3)
C8C7C6107.8(6) C62C61Fe569.0(3)
C7C8Fe170.6(4) C62C61C60107.7(5)
C7C8C9109.9(6) C58C62Fe570.3(3)
C9C8Fe170.1(3) C58C62C61108.0(5)
C8C9Fe169.7(4) C61C62Fe570.3(3)
C8C9C10105.8(6) C54C63N3112.9(4)
C10C9Fe169.4(3) Si5C66Fe6130.9(3)
C6C10Fe169.9(3) C67C66Fe668.7(4)
C6C10C9106.9(6) C67C66Si5128.6(4)
C9C10Fe169.3(3) C67C66C70105.2(5)
C2C11N1112.6(4) C70C66Fe668.7(3)
Si1C14Fe2126.6(3) C70C66Si5126.0(4)
C15C14Fe268.4(3) C66C67Fe670.2(4)
C15C14Si1124.8(4) C68C67Fe670.2(5)
C18C14Fe268.5(3) C68C67C66109.5(5)
C18C14Si1129.8(4) C67C68Fe668.9(4)
C18C14C15105.3(5) C69C68Fe669.6(4)
C14C15Fe270.6(3) C69C68C67107.6(5)
C16C15Fe269.4(4) C68C69Fe670.1(4)
C16C15C14109.4(5) C68C69C70108.2(5)
C15C16Fe270.1(4) C70C69Fe669.4(3)
C15C16C17108.0(6) C66C70Fe670.1(3)
C17C16Fe269.6(4) C69C70Fe670.0(3)
C16C17Fe269.5(4) C69C70C66109.6(5)
C18C17Fe270.0(4) C72C71Fe670.2(6)
C18C17C16107.8(5) C72C71C75107.8(9)
C14C18Fe270.6(3) C75C71Fe670.2(5)
C17C18Fe269.4(4) C71C72Fe670.4(5)
C17C18C14109.6(5) C71C72C73109.7(11)
C20C19Fe269.5(5) C73C72Fe669.0(5)
C23C19Fe269.8(6) C72C73Fe670.1(5)
C23C19C20107.2(8) C74C73Fe669.8(5)
C19C20Fe270.2(5) C74C73C72106.3(12)
C21C20Fe270.5(4) C73C74Fe670.5(6)
C21C20C19108.6(8) C73C74C75109.8(9)
C20C21Fe269.5(4) C75C74Fe670.8(5)
C20C21C22107.5(7) C71C75Fe669.5(7)
C22C21Fe269.5(4) C71C75C74106.3(12)
C21C22Fe270.5(5) C74C75Fe668.2(6)
C23C22Fe270.2(5) Si7C79Fe7126.0(2)
C23C22C21108.3(8) C80C79Fe768.2(3)
C19C23Fe270.2(5) C80C79Si7127.2(4)
C22C23Fe269.8(5) C83C79Fe769.1(3)
C22C23C19108.4(8) C83C79Si7127.2(4)
Si3C27Fe3126.4(3) C83C79C80105.6(4)
C28C27Fe368.5(3) C79C80Fe769.8(3)
C28C27Si3128.9(4) C79C80C89122.1(4)
C31C27Fe369.6(3) C81C80Fe770.3(3)
C31C27Si3125.1(4) C81C80C79109.7(4)
C31C27C28106.0(4) C81C80C89128.2(4)
C27C28Fe369.7(3) C89C80Fe7125.8(3)
C27C28C29109.6(4) Si8C81Fe7122.9(2)
C27C28C37121.6(4) C80C81Fe768.0(3)
C29C28Fe370.5(3) C80C81Si8133.6(4)
C29C28C37128.8(4) C82C81Fe768.8(3)
C37C28Fe3125.4(3) C82C81Si8120.9(4)
Si4C29Fe3123.4(2) C82C81C80105.2(4)
C28C29Fe367.9(3) C81C82Fe770.2(3)
C28C29Si4133.7(4) C83C82Fe769.7(3)
C30C29Fe368.9(3) C83C82C81109.9(4)
C30C29Si4120.8(4) C79C83Fe769.9(3)
C30C29C28105.2(4) C82C83Fe769.8(3)
C29C30Fe370.1(3) C82C83C79109.5(4)
C31C30Fe369.7(3) C85C84Fe769.6(3)
C31C30C29109.6(4) C88C84Fe769.2(3)
C27C31Fe369.5(3) C88C84C85107.1(5)
C30C31Fe369.9(3) C84C85Fe769.9(3)
C30C31C27109.5(4) C84C85C86109.0(5)
C33C32Fe369.7(3) C86C85Fe769.9(3)
C33C32C36107.7(5) C85C86Fe769.6(3)
C36C32Fe369.3(3) C85C86C87107.0(5)
C32C33Fe369.8(3) C87C86Fe769.8(3)
C34C33Fe369.8(3) C86C87Fe769.5(3)
C34C33C32108.2(5) C88C87Fe769.0(3)
C33C34Fe369.8(3) C88C87C86107.6(5)
C33C34C35108.1(5) C84C88Fe770.5(3)
C35C34Fe369.5(3) C84C88C87109.3(6)
C34C35Fe369.9(3) C87C88Fe770.6(3)
C36C35Fe369.7(3) C80C89N4112.9(4)
C36C35C34107.8(5) Si7C92Fe8127.0(3)
C32C36Fe370.0(3) C93C92Fe868.8(3)
C35C36Fe369.8(3) C93C92Si7125.6(4)
C35C36C32108.2(5) C96C92Fe868.6(3)
C28C37N2113.1(4) C96C92Si7128.3(4)
Si3C40Fe4129.8(3) C96C92C93106.0(5)
C41C40Fe469.0(3) C92C93Fe870.2(3)
C41C40Si3125.6(4) C94C93Fe869.9(3)
C44C40Fe469.2(3) C94C93C92108.9(5)
C44C40Si3128.1(4) C93C94Fe869.4(3)
C44C40C41106.2(5) C95C94Fe869.5(3)
C40C41Fe470.0(3) C95C94C93107.6(5)
C42C41Fe469.8(3) C94C95Fe870.3(3)
C42C41C40109.3(5) C94C95C96108.6(5)
C41C42Fe469.5(3) C96C95Fe869.5(3)
C43C42Fe469.8(3) C92C96Fe870.6(3)
C43C42C41107.6(5) C95C96Fe869.7(3)
C42C43Fe469.9(3) C95C96C92108.8(5)
C42C43C44108.6(5) C98C97Fe869.2(4)
C44C43Fe469.7(3) C101C97Fe870.7(4)
C40C44Fe469.9(3) C101C97C98108.4(6)
C43C44Fe469.4(3) C97C98Fe870.1(4)
C43C44C40108.3(5) C97C98C99106.3(6)
C46C45Fe469.5(3) C99C98Fe869.2(4)
C49C45Fe469.4(4) C98C99Fe869.6(4)
C49C45C46108.6(6) C100C99Fe870.5(4)
C45C46Fe470.2(4) C100C99C98107.5(6)
C45C46C47107.5(6) C99C100Fe869.8(4)
C47C46Fe468.9(4) C99C100C101109.8(6)
C46C47Fe469.9(3) C101C100Fe871.1(4)
C48C47Fe469.7(4) C97C101Fe869.8(4)
C48C47C46108.3(6) C100C101Fe869.5(4)
C47C48Fe470.0(4) C100C101C97108.0(6)
C47C48C49108.0(7) O9C106C107122.1
C49C48Fe469.8(3) O9C106C105122.1
C45C49Fe470.4(4) C105C106C107115.7
C45C49C48107.6(7) O10AC109C108122.1
C48C49Fe468.8(4) O10AC109C110122.1
Br3Zn3Zn4121.37(3) C108C109C110115.7
Br4Zn3Br3116.38(3) O10BC1AC1B122.1
Br4Zn3Zn4122.19(3) O10BC1AC1C122.1
O5Zn3Br3110.68(10) C1CC1AC1B115.7
O5Zn3Br4116.90(10)     

 

Table 6 Torsion Angles for mo_B0009_0m.
ABCDAngle/˚ ABCDAngle/˚
Zn2N1C11C249.9(5) Zn4N3C63C5447.7(5)
Zn2N2C37C2847.6(5) Zn4N4C89C8050.0(5)
Fe1C1C2C358.9(3) Fe5C53C54C5559.0(3)
Fe1C1C2C11-120.8(5) Fe5C53C54C63-119.6(4)
Fe1C1C5C4-58.3(4) Fe5C53C57C56-58.0(3)
Fe1C2C3Si2-114.5(5) Fe5C54C55Si6-115.2(5)
Fe1C2C3C459.4(3) Fe5C54C55C5659.2(3)
Fe1C2C11N1-172.2(3) Fe5C54C63N3-170.9(3)
Fe1C3C4C558.8(4) Fe5C55C56C5758.8(4)
Fe1C4C5C158.2(4) Fe5C56C57C5357.7(3)
Fe1C6C7C8-60.2(4) Fe5C58C59C60-59.4(4)
Fe1C6C10C959.6(4) Fe5C58C62C6160.5(4)
Fe1C7C8C9-59.2(4) Fe5C59C60C61-59.1(4)
Fe1C8C9C10-60.4(4) Fe5C60C61C62-58.8(4)
Fe1C9C10C6-60.0(4) Fe5C61C62C58-60.4(4)
Fe2C14C15C16-58.7(5) Fe6C66C67C68-59.4(5)
Fe2C14C18C1758.6(5) Fe6C66C70C6959.1(4)
Fe2C15C16C17-59.5(5) Fe6C67C68C69-59.1(5)
Fe2C16C17C18-59.9(5) Fe6C68C69C70-59.1(5)
Fe2C17C18C14-59.3(5) Fe6C69C70C66-59.1(4)
Fe2C19C20C2160.3(6) Fe6C71C72C7357.9(8)
Fe2C19C23C22-59.5(6) Fe6C71C75C74-58.4(6)
Fe2C20C21C2259.3(6) Fe6C72C73C7460.8(7)
Fe2C21C22C2360.3(6) Fe6C73C74C7560.2(7)
Fe2C22C23C1959.8(6) Fe6C74C75C7159.3(6)
Fe3C27C28C2959.4(3) Fe7C79C80C8159.2(3)
Fe3C27C28C37-119.9(4) Fe7C79C80C89-120.4(4)
Fe3C27C31C30-58.6(3) Fe7C79C83C82-58.6(3)
Fe3C28C29Si4-115.7(4) Fe7C80C81Si8-115.1(4)
Fe3C28C29C3059.1(3) Fe7C80C81C8259.0(3)
Fe3C28C37N2-171.9(3) Fe7C80C89N4-172.6(3)
Fe3C29C30C3158.6(4) Fe7C81C82C8358.5(3)
Fe3C30C31C2758.4(3) Fe7C82C83C7958.7(3)
Fe3C32C33C34-59.4(4) Fe7C84C85C8659.2(4)
Fe3C32C36C3559.5(4) Fe7C84C88C87-60.2(4)
Fe3C33C34C35-59.2(4) Fe7C85C86C8760.1(4)
Fe3C34C35C36-59.6(4) Fe7C86C87C8858.7(4)
Fe3C35C36C32-59.7(4) Fe7C87C88C8460.2(4)
Fe4C40C41C4258.9(4) Fe8C92C93C94-59.4(4)
Fe4C40C44C43-58.9(4) Fe8C92C96C9559.4(4)
Fe4C41C42C4359.6(4) Fe8C93C94C95-59.1(4)
Fe4C42C43C4459.2(4) Fe8C94C95C96-59.1(4)
Fe4C43C44C4059.2(4) Fe8C95C96C92-59.9(4)
Fe4C45C46C47-59.0(4) Fe8C97C98C9960.1(4)
Fe4C45C49C4859.0(4) Fe8C97C101C100-59.1(4)
Fe4C46C47C48-59.4(4) Fe8C98C99C10060.7(4)
Fe4C47C48C49-59.7(4) Fe8C99C100C10160.1(5)
Fe4C48C49C45-60.0(4) Fe8C100C101C9759.3(5)
Si1C1C2Fe1119.1(4) Si5C53C54Fe5118.8(4)
Si1C1C2C3178.0(4) Si5C53C54C55177.8(4)
Si1C1C2C11-1.7(7) Si5C53C54C63-0.8(7)
Si1C1C5Fe1-119.8(4) Si5C53C57Fe5-119.9(4)
Si1C1C5C4-178.1(4) Si5C53C57C56-177.8(4)
Si1C14C15Fe2-120.4(5) Si5C66C67Fe6-126.0(5)
Si1C14C15C16-179.1(5) Si5C66C67C68174.6(5)
Si1C14C18Fe2120.4(5) Si5C66C70Fe6125.9(5)
Si1C14C18C17179.0(5) Si5C66C70C69-175.1(5)
Si2C3C4Fe1115.9(4) Si6C55C56Fe5116.7(3)
Si2C3C4C5174.7(4) Si6C55C56C57175.5(4)
Si3C27C28Fe3120.1(4) Si7C79C80Fe7119.5(4)
Si3C27C28C29179.5(4) Si7C79C80C81178.6(3)
Si3C27C28C370.3(7) Si7C79C80C89-0.9(7)
Si3C27C31Fe3-120.8(4) Si7C79C83Fe7-120.0(4)
Si3C27C31C30-179.4(4) Si7C79C83C82-178.7(4)
Si3C40C41Fe4124.6(4) Si7C92C93Fe8-121.1(4)
Si3C40C41C42-176.5(4) Si7C92C93C94179.5(4)
Si3C40C44Fe4-124.9(4) Si7C92C96Fe8121.0(4)
Si3C40C44C43176.2(4) Si7C92C96C95-179.6(4)
Si4C29C30Fe3117.2(3) Si8C81C82Fe7116.5(3)
Si4C29C30C31175.8(3) Si8C81C82C83175.0(3)
O1Si1C1Fe1153.5(3) O5Si5C53Fe5154.7(3)
O1Si1C1C265.1(5) O5Si5C53C5464.5(5)
O1Si1C1C5-116.0(5) O5Si5C53C57-116.7(4)
O1Si1C14Fe2-83.2(3) O5Si5C66Fe6-67.0(4)
O1Si1C14C154.4(6) O5Si5C66C6727.3(7)
O1Si1C14C18-174.7(5) O5Si5C66C70-159.0(5)
O2Si1O1Zn1-39.3(3) O6Si5O5Zn3-33.9(3)
O2Si1O1Zn2100.1(3) O6Si5O5Zn4102.6(2)
O2Si1C1Fe135.5(4) O6Si5C53Fe536.0(4)
O2Si1C1C2-52.9(5) O6Si5C53C54-54.2(5)
O2Si1C1C5126.1(5) O6Si5C53C57124.6(4)
O2Si1C14Fe239.1(4) O6Si5C66Fe657.9(4)
O2Si1C14C15126.7(5) O6Si5C66C67152.2(6)
O2Si1C14C18-52.4(6) O6Si5C66C70-34.2(6)
O3Si3C27Fe3154.1(3) O7Si7C79Fe7152.4(3)
O3Si3C27C2863.5(5) O7Si7C79C8063.7(5)
O3Si3C27C31-116.5(4) O7Si7C79C83-117.7(4)
O3Si3C40Fe4-68.1(4) O7Si7C92Fe8-91.0(3)
O3Si3C40C41-159.4(4) O7Si7C92C93-1.9(5)
O3Si3C40C4425.6(5) O7Si7C92C96178.2(4)
O4Si3O3Zn1-35.3(4) O8Si7O7Zn3-41.8(3)
O4Si3O3Zn2102.6(2) O8Si7O7Zn4101.5(2)
O4Si3C27Fe336.1(4) O8Si7C79Fe734.8(4)
O4Si3C27C28-54.5(5) O8Si7C79C80-53.9(5)
O4Si3C27C31125.5(4) O8Si7C79C83124.7(4)
O4Si3C40Fe455.3(4) O8Si7C92Fe831.6(4)
O4Si3C40C41-35.9(5) O8Si7C92C93120.7(4)
O4Si3C40C44149.1(5) O8Si7C92C96-59.2(5)
C1Si1O1Zn1-156.4(3) C53Si5O5Zn3-152.0(3)
C1Si1O1Zn2-17.0(3) C53Si5O5Zn4-15.5(3)
C1Si1C14Fe2160.5(3) C53Si5C66Fe6177.2(3)
C1Si1C14C15-111.9(5) C53Si5C66C67-88.5(6)
C1Si1C14C1869.0(6) C53Si5C66C7085.1(5)
C1C2C3Fe1-58.6(3) C53C54C55Fe5-58.5(3)
C1C2C3Si2-173.2(4) C53C54C55Si6-173.8(4)
C1C2C3C40.8(5) C53C54C55C560.7(5)
C1C2C11N1-84.9(6) C53C54C63N3-85.0(5)
C2C1C5Fe159.4(3) C54C53C57Fe559.2(3)
C2C1C5C41.1(6) C54C53C57C561.2(5)
C2C3C4Fe1-58.8(3) C54C55C56Fe5-58.8(3)
C2C3C4C5-0.1(6) C54C55C56C570.0(6)
C3C2C11N195.4(6) C55C54C63N396.7(6)
C3C4C5Fe1-58.8(4) C55C56C57Fe5-58.4(4)
C3C4C5C1-0.6(6) C55C56C57C53-0.8(6)
C5C1C2Fe1-60.0(3) C57C53C54Fe5-60.2(3)
C5C1C2C3-1.1(5) C57C53C54C55-1.2(5)
C5C1C2C11179.2(4) C57C53C54C63-179.7(4)
C6C7C8Fe160.1(4) C58C59C60Fe559.1(4)
C6C7C8C90.9(7) C58C59C60C610.0(6)
C7C6C10Fe1-59.7(4) C59C58C62Fe5-59.4(4)
C7C6C10C9-0.1(6) C59C58C62C611.0(6)
C7C8C9Fe159.5(4) C59C60C61Fe559.5(4)
C7C8C9C10-0.9(7) C59C60C61C620.6(6)
C8C9C10Fe160.6(4) C60C61C62Fe559.4(4)
C8C9C10C60.6(6) C60C61C62C58-1.0(6)
C10C6C7Fe159.7(4) C62C58C59Fe558.8(4)
C10C6C7C8-0.5(7) C62C58C59C60-0.6(6)
C11C2C3Fe1121.1(5) C63C54C55Fe5119.9(5)
C11C2C3Si26.5(8) C63C54C55Si64.7(8)
C11C2C3C4-179.5(5) C63C54C55C56179.1(5)
C12N1C11C2-75.3(5) C64N3C63C54165.2(4)
C13N1C11C2167.4(4) C65N3C63C54-77.4(5)
C14Si1O1Zn184.9(3) C66Si5O5Zn391.5(3)
C14Si1O1Zn2-135.7(3) C66Si5O5Zn4-132.0(3)
C14Si1C1Fe1-88.5(4) C66Si5C53Fe5-84.6(3)
C14Si1C1C2-176.9(4) C66Si5C53C54-174.7(4)
C14Si1C1C52.1(5) C66Si5C53C574.0(5)
C14C15C16Fe259.4(4) C66C67C68Fe659.4(5)
C14C15C16C17-0.1(8) C66C67C68C690.3(9)
C15C14C18Fe2-58.8(4) C67C66C70Fe6-59.3(4)
C15C14C18C17-0.3(7) C67C66C70C69-0.2(7)
C15C16C17Fe259.8(5) C67C68C69Fe658.6(6)
C15C16C17C18-0.1(8) C67C68C69C70-0.5(8)
C16C17C18Fe259.5(5) C68C69C70Fe659.5(5)
C16C17C18C140.2(8) C68C69C70C660.4(8)
C18C14C15Fe258.9(4) C70C66C67Fe659.3(4)
C18C14C15C160.2(7) C70C66C67C68-0.1(8)
C19C20C21Fe2-60.1(5) C71C72C73Fe6-58.7(8)
C19C20C21C22-0.8(9) C71C72C73C742.1(13)
C20C19C23Fe259.7(6) C72C71C75Fe660.4(7)
C20C19C23C220.2(10) C72C71C75C742.0(10)
C20C21C22Fe2-59.3(6) C72C73C74Fe6-61.0(7)
C20C21C22C231.0(10) C72C73C74C75-0.8(12)
C21C22C23Fe2-60.5(6) C73C74C75Fe6-60.0(8)
C21C22C23C19-0.8(10) C73C74C75C71-0.7(11)
C23C19C20Fe2-59.9(6) C75C71C72Fe6-60.4(6)
C23C19C20C210.4(9) C75C71C72C73-2.6(12)
C24Si2C3Fe1176.9(3) C76Si6C55Fe550.0(4)
C24Si2C3C2-93.9(5) C76Si6C55C54140.9(5)
C24Si2C3C493.1(5) C76Si6C55C56-32.9(5)
C25Si2C3Fe1-61.5(4) C77Si6C55Fe5168.2(3)
C25Si2C3C227.7(6) C77Si6C55C54-100.9(5)
C25Si2C3C4-145.3(4) C77Si6C55C5685.2(4)
C26Si2C3Fe161.4(4) C78Si6C55Fe5-70.0(4)
C26Si2C3C2150.7(5) C78Si6C55C5420.9(6)
C26Si2C3C4-22.4(5) C78Si6C55C56-152.9(4)
C27Si3O3Zn1-153.9(3) C79Si7O7Zn3-159.1(3)
C27Si3O3Zn2-16.0(3) C79Si7O7Zn4-15.9(3)
C27Si3C40Fe4176.3(3) C79Si7C92Fe8153.2(3)
C27Si3C40C4185.1(5) C79Si7C92C93-117.8(4)
C27Si3C40C44-89.9(5) C79Si7C92C9662.3(5)
C27C28C29Fe3-58.9(3) C79C80C81Fe7-58.9(3)
C27C28C29Si4-174.6(4) C79C80C81Si8-174.0(4)
C27C28C29C300.2(5) C79C80C81C820.2(5)
C27C28C37N2-85.5(6) C79C80C89N4-85.4(5)
C28C27C31Fe359.2(3) C80C79C83Fe758.8(3)
C28C27C31C300.5(5) C80C79C83C820.1(5)
C28C29C30Fe3-58.4(3) C80C81C82Fe7-58.5(3)
C28C29C30C310.2(5) C80C81C82C83-0.1(5)
C29C28C37N295.4(6) C81C80C89N495.1(6)
C29C30C31Fe3-58.8(3) C81C82C83Fe7-58.8(3)
C29C30C31C27-0.5(6) C81C82C83C79-0.1(6)
C31C27C28Fe3-59.8(3) C83C79C80Fe7-59.4(3)
C31C27C28C29-0.4(5) C83C79C80C81-0.2(5)
C31C27C28C37-179.7(4) C83C79C80C89-179.7(4)
C32C33C34Fe359.4(4) C84C85C86Fe7-59.2(4)
C32C33C34C350.3(6) C84C85C86C870.9(6)
C33C32C36Fe3-59.4(4) C85C84C88Fe759.6(4)
C33C32C36C350.2(6) C85C84C88C87-0.6(6)
C33C34C35Fe359.4(4) C85C86C87Fe7-60.0(4)
C33C34C35C36-0.2(6) C85C86C87C88-1.3(6)
C34C35C36Fe359.7(4) C86C87C88Fe7-59.0(4)
C34C35C36C320.0(6) C86C87C88C841.2(6)
C36C32C33Fe359.2(4) C88C84C85Fe7-59.4(4)
C36C32C33C34-0.3(6) C88C84C85C86-0.2(6)
C37C28C29Fe3120.3(5) C89C80C81Fe7120.6(5)
C37C28C29Si44.6(8) C89C80C81Si85.5(8)
C37C28C29C30179.4(5) C89C80C81C82179.7(5)
C38N2C37C28165.0(4) C90N4C89C80167.6(4)
C39N2C37C28-77.4(5) C91N4C89C80-75.3(5)
C40Si3O3Zn189.4(3) C92Si7O7Zn383.5(3)
C40Si3O3Zn2-132.8(2) C92Si7O7Zn4-133.3(2)
C40Si3C27Fe3-85.6(3) C92Si7C79Fe7-89.7(3)
C40Si3C27C28-176.2(4) C92Si7C79C80-178.4(4)
C40Si3C27C313.8(5) C92Si7C79C830.2(5)
C40C41C42Fe4-59.1(4) C92C93C94Fe859.5(4)
C40C41C42C430.5(6) C92C93C94C950.4(6)
C41C40C44Fe459.3(4) C93C92C96Fe8-58.9(3)
C41C40C44C430.5(6) C93C92C96C950.5(6)
C41C42C43Fe4-59.4(4) C93C94C95Fe859.1(4)
C41C42C43C44-0.2(7) C93C94C95C96-0.1(6)
C42C43C44Fe4-59.3(4) C94C95C96Fe859.7(4)
C42C43C44C40-0.2(7) C94C95C96C92-0.3(6)
C44C40C41Fe4-59.5(4) C96C92C93Fe858.8(3)
C44C40C41C42-0.6(6) C96C92C93C94-0.6(6)
C45C46C47Fe459.8(4) C97C98C99Fe8-60.7(4)
C45C46C47C480.4(7) C97C98C99C1000.0(7)
C46C45C49Fe4-58.6(4) C98C97C101Fe859.1(4)
C46C45C49C480.4(7) C98C97C101C100-0.1(7)
C46C47C48Fe459.5(4) C98C99C100Fe8-60.1(4)
C46C47C48C49-0.2(7) C98C99C100C1010.0(7)
C47C48C49Fe459.9(4) C99C100C101Fe8-59.3(4)
C47C48C49C45-0.1(7) C99C100C101C970.1(7)
C49C45C46Fe458.5(4) C101C97C98Fe8-60.0(5)
C49C45C46C47-0.5(7) C101C97C98C990.0(7)
C50Si4C29Fe357.8(4) C102Si8C81Fe758.6(4)
C50Si4C29C28148.1(5) C102Si8C81C80148.6(5)
C50Si4C29C30-26.0(5) C102Si8C81C82-24.8(5)
C51Si4C29Fe3174.2(3) C103Si8C81Fe7-64.3(4)
C51Si4C29C28-95.4(5) C103Si8C81C8025.8(6)
C51Si4C29C3090.5(4) C103Si8C81C82-147.7(4)
C52Si4C29Fe3-64.1(4) C104Si8C81Fe7174.7(3)
C52Si4C29C2826.2(6) C104Si8C81C80-95.3(5)
C52Si4C29C30-147.9(4) C104Si8C81C8291.3(4)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mo_B0009_0m.
AtomxyzU(eq)
H2599912567325939
H486301013798634
H4A855410341495825
H5721910177457327
H6585612750453039
H7711413515446747
H8796412939521543
H9727811767575150
H10591911665531440
H11A860312754362323
H11B768712676344423
H12A979511318332036
H12B993812258310036
H12C1002111541269136
H13A899212537222148
H13B884813219265948
H13C802412887250948
H1559399800322335
H1647659094377747
H1742449872462346
H18510111056459040
H19458111563267880
H20363610440291760
H21274610715381360
H22316811985414084
H23427912519343798
H24A1072610527421040
H24B1123611176441540
H24C1087211381385240
H25A1010313055458948
H25B908213196452848
H25C980913000401848
H26A981910785535149
H26B910411625548249
H26C1012911655542349
H301174810775173821
H311047111581129521
H329659962565224
H33101998349127328
H34118148302131331
H3512277955972232
H36109461037431529
H37A97068869245820
H37B89649366211220
H38A77459494335942
H38B83078700304942
H38C76839439274042
H39A98919876320238
H39B95259016339538
H39C90209899362538
H4191481135925430
H42921112819-21439
H4387471389847941
H44838313116138034
H45648411853103841
H467088115069043
H47726212901-45450
H4867881408915956
H49630513441109051
H50A128228971174743
H50B132658728228443
H50C129879708207943
H51A1177610155313947
H51B123319240330047
H51C112819415342747
H52A109218085286945
H52B119467687275345
H52C113667895227245
H6A73855030390836
H8A92457268181730
H5634266989333920
H5746807194378821
H5855624750439927
H5951603845374431
H6035354322367733
H6129355521429235
H6242005800472330
H63A55404633255516
H63B62684729291316
H64A74944905167333
H64B69524193195033
H64C75514577228533
H65A53175991184730
H65B57215077162530
H65C61925873142430
H6766947992376545
H6862438565467959
H6958357363532937
H7060086059482231
H71863859774050116
H72877574924071130
H73821679695005147
H74782667015571127
H75809954394996106
H76A24325257325535
H76B19395774278135
H76C23116274318435
H77A32536983202035
H77B28186301178635
H77C38576265166435
H78A43614495209038
H78B33584372220638
H78C39634162267438
H826583665512618
H837968589547719
H847914914970540
H859230795055629
H8691097220-26328
H8777208009-63837
H8869849166-2744
H89A64458574151819
H89B73788113168419
H90A60877963290936
H90B62048760248936
H90C70488078262836
H91A53227444179130
H91B51328340205330
H91C51037477242630
H9393984540181727
H94105053619118036
H9510806451832338
H969891599441929
H97106676313202154
H98113294747219263
H99123194292133451
H10012242555567947
H101112396789109050
H10A59228413-34041
H10B48718655-26641
H10C53487675-25141
H10D51339336117551
H10E4814972661751
H10F5840952467451
H10G4386724781639
H10H3830819374939
H10I42697880128139
H10J3068110931393204
H10K3255112041982204
H10L4056110201511204
H10M4174126481928209
H10N4139131841361209
H10O4709122401398209
H10P115812993187896
H10Q108103503227796
H10R107392582211796
H11C1134535063155136
H11D1225534702766136
H11E1218227993275136
H1BA108044920380473
H1BB99045283416773
H1BC106514606442473
H1CA101556977416968
H1CB106016552362668
H1CC111726975395968

 

Table 8 Atomic Occupancy for mo_B0009_0m.
AtomOccupancy AtomOccupancy AtomOccupancy
O10A0.583(7) C1090.583(7) C1080.583(7)
H10P0.583(7) H10Q0.583(7) H10R0.583(7)
C1100.583(7) H11C0.583(7) H11D0.583(7)
H11E0.583(7) O10B0.417(7) C1A0.417(7)
C1B0.417(7) H1BA0.417(7) H1BB0.417(7)
H1BC0.417(7) C1C0.417(7) H1CA0.417(7)
H1CB0.417(7) H1CC0.417(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.

  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. (2008). Acta Cryst. A64, 112-122.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [mo_B0009_0m]

Crystal Data for C55H74Br2Fe4N2O5Si4Zn2 (=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)°, = 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.