mo_B0437_0m

Table 1 Crystal data and structure refinement for mo_B0437_0m.
Identification code mo_B0437_0m
Empirical formula C33H50Cl2Fe2N2O3Si2Zn2
Formula weight 892.27
Temperature/K 100.0
Crystal system monoclinic
Space group P21
a/Å 7.841(2)
b/Å 32.342(9)
c/Å 22.860(6)
α/° 90
β/° 90.347(3)
γ/° 90
Volume/Å3 5797(3)
Z 6
ρcalcg/cm3 1.534
μ/mm‑1 2.197
F(000) 2760.0
Crystal size/mm3 0.232 × 0.095 × 0.05
Radiation MoKα (λ = 0.71073)
2Θ range for data collection/° 4.364 to 57.59
Index ranges -10 ≤ h ≤ 10, -43 ≤ k ≤ 43, -30 ≤ l ≤ 30
Reflections collected 166247
Independent reflections 29896 [Rint = 0.0595, Rsigma = 0.0460]
Data/restraints/parameters 29896/1/1289
Goodness-of-fit on F2 1.076
Final R indexes [I>=2σ (I)] R1 = 0.0417, wR2 = 0.0835
Final R indexes [all data] R1 = 0.0527, wR2 = 0.0872
Largest diff. peak/hole / e Å-3 0.73/-0.58
Flack parameter0.007(3)

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mo_B0437_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Zn19527.8(11)7061.2(2)2075.1(3)16.63(16)
Zn28776.7(11)6389.1(2)2845.1(3)18.97(17)
Fe17153.4(13)6462.6(3)115.0(4)17.4(2)
Fe26870.0(13)6881.3(4)4802.7(4)20.0(2)
Cl112201(2)7239.6(6)1923.5(9)29.4(4)
Cl210809(3)6013.9(8)3236.6(10)44.3(6)
Si19399(3)6187.7(6)1435.5(9)19.3(4)
Si29122(3)7234.4(6)3527.1(8)19.8(4)
O18899(6)6473.9(15)1995.8(19)19.5(10)
O28828(6)7005.6(15)2900(2)21.2(10)
N17812(7)7381.9(18)1562(2)18.0(12)
N26362(9)6230(2)3100(3)28.5(15)
C18973(9)6513(2)772(3)17.4(14)
C27957(8)6887(2)714(3)16.7(13)
C38155(9)7042(2)138(3)18.4(14)
C49258(9)6772(2)-168(3)20.6(14)
C59748(8)6446(2)217(3)17.0(13)
C65292(10)6055(3)366(4)29.8(18)
C74537(10)6425(3)138(4)29.4(18)
C85096(10)6472(3)-446(3)29.8(18)
C96186(11)6137(3)-580(4)31.0(19)
C106299(11)5881(3)-70(4)31.3(19)
C118147(12)5697(2)1458(4)31.6(18)
C1211731(10)6066(3)1436(3)29.9(18)
C136861(9)7086(2)1167(3)19.2(14)
C148634(10)7709(2)1212(3)24.7(16)
C156540(10)7580(2)1952(3)24.9(16)
C168503(9)6848(2)4107(3)20.8(15)
C177195(9)6539(2)4073(3)22.7(15)
C187340(10)6283(2)4572(3)28.5(17)
C198692(10)6433(3)4929(3)30.5(17)
C209410(10)6778(3)4634(3)26.0(16)
C215138(11)7343(3)4693(4)37(2)
C224312(12)6982(3)4900(4)35(2)
C235106(10)6884(3)5450(4)30.7(18)
C246359(11)7183(3)5574(4)32.4(19)
C256400(12)7467(3)5103(4)34(2)
C267816(11)7716(3)3545(3)31.9(19)
C2711404(11)7355(3)3640(3)32.9(19)
C285834(10)6505(2)3597(3)27.4(16)
C295110(10)6305(3)2610(3)35(2)
C306287(13)5798(3)3276(4)42(2)
Zn3886.2(11)4689.0(2)7171.5(3)16.45(17)
Zn416.3(10)5389.2(2)7890.9(3)16.15(16)
Fe32715.5(14)5157.0(3)5181.0(4)18.8(2)
Fe42536.7(13)4807.7(3)9862.5(4)17.9(2)
Cl3-1018(3)4242.5(6)6841.8(9)31.3(4)
Cl4-2640(2)5596.8(6)8013.6(8)26.5(4)
Si3359(3)5503.8(6)6427.7(8)17.1(4)
Si4176(3)4532.3(6)8580.6(9)17.1(4)
O3711(6)5302.2(15)7071(2)18.4(10)
O4667(6)4804.7(15)8010(2)17.1(10)
N33342(8)4557.9(19)6923(3)20.7(13)
N41758(8)5712.2(18)8401(2)18.3(12)
C311081(9)5109(2)5885(3)17.0(14)
C322513(9)4829(2)5931(3)18.6(14)
C332492(10)4557(2)5441(3)23.1(16)
C341086(10)4667(2)5083(3)24.7(16)
C35229(9)5004(2)5349(3)21.6(15)
C364350(11)5646(3)5259(4)30.2(18)
C375178(10)5296(3)5016(4)27.7(18)
C384362(12)5187(3)4493(3)34(2)
C393012(12)5466(3)4409(4)38(2)
C403007(11)5751(3)4883(4)38(2)
C411533(11)6006(2)6389(3)27.1(17)
C42-1954(10)5579(3)6291(3)26.2(17)
C433831(9)4827(2)6414(3)19.5(14)
C444572(10)4640(3)7406(3)29.1(18)
C453451(12)4122(2)6751(4)31.4(19)
C46662(9)4867(2)9231(3)16.1(13)
C471709(9)5234(2)9262(3)19.5(15)
C481617(9)5398(2)9839(3)22.2(15)
C49510(9)5141(2)10176(3)21.6(15)
C50-78(9)4817(3)9797(3)20.8(15)
C514310(10)4383(2)9618(4)24.6(16)
C525137(9)4742(2)9832(3)21.3(16)
C534598(10)4806(3)10412(3)28.0(17)
C543462(11)4486(3)10560(4)36(2)
C553278(11)4223(3)10064(4)34(2)
C561407(11)4036(2)8558(3)26.9(17)
C57-2145(10)4421(2)8591(3)23.7(16)
C582773(9)5425(2)8788(3)17.1(13)
C59922(10)6035(2)8747(3)22.8(16)
C602975(9)5915(2)7998(3)23.8(16)
Zn5-882.5(11)3635.5(3)2151.9(3)19.16(18)
Zn6-70.1(11)2942.6(3)2891.2(3)18.17(17)
Fe5-2868.5(13)3173.8(3)169.8(4)16.9(2)
Fe6-2423.5(13)3542.1(3)4853.3(4)19.8(2)
Cl51104(3)4036.7(9)1782.3(10)48.1(6)
Cl62585(2)2734.4(6)3019.0(9)27.9(4)
Si5-549(3)2810.7(7)1436.3(8)18.8(4)
Si6-135(3)3809.1(6)3559.6(9)19.1(4)
O5-831(6)3026.0(16)2074(2)22.1(11)
O6-682(7)3530.9(15)2995(2)19.4(10)
N5-3330(8)3788(2)1904(3)23.7(14)
N6-1793(8)2623.1(19)3407(2)19.1(12)
C61-1234(9)3207(2)878(3)18.9(14)
C62-2572(9)3505(2)926(3)18.9(15)
C63-2503(10)3771(2)419(3)21.4(15)
C64-1118(10)3637(2)65(3)25.0(16)
C65-357(9)3294(2)343(3)21.1(15)
C66-4569(10)2702(3)261(3)26.3(17)
C67-5414(9)3057(3)41(3)25.3(17)
C68-4640(10)3165(3)-495(3)26.0(17)
C69-3323(11)2873(3)-611(3)29.0(18)
C70-3293(10)2589(3)-137(4)30.9(19)
C71-1802(11)2318(2)1401(3)26.6(17)
C721781(10)2716(3)1318(3)28.7(18)
C73-3857(9)3522(2)1394(3)22.5(15)
C74-3382(12)4233(3)1732(4)34(2)
C75-4507(11)3711(3)2392(4)37(2)
C76-579(9)3482(2)4216(3)16.9(14)
C77-1616(9)3113(2)4256(3)15.8(13)
C78-1454(9)2962(2)4843(3)21.6(15)
C79-361(10)3220(2)5160(3)23.2(16)
C80181(9)3539(2)4783(3)18.3(14)
C81-4275(11)3957(3)4595(4)30.8(18)
C82-5014(10)3595(3)4805(4)29.5(19)
C83-4471(11)3540(3)5399(4)37(2)
C84-3372(11)3867(3)5551(4)41(2)
C85-3234(11)4129(3)5048(5)45(3)
C86-1314(12)4308(2)3523(4)30.5(18)
C872205(11)3914(3)3562(4)31.9(19)
C88-2718(9)2919(2)3800(3)20.1(14)
C89-925(11)2300(2)3763(4)27.9(18)
C90-3042(10)2428(3)3009(3)27.6(17)
O79539(7)6671(2)7515(3)40.4(13)
C917020(13)6592(3)6943(4)41(2)
C927992(10)6666(3)7497(4)30.8(16)
C936952(13)6730(3)8033(4)41(2)
O85046(10)3574(2)7968(3)51.7(18)
C945964(13)3239(3)7108(5)48(2)
C956198(13)3421(3)7698(4)36(2)
C967978(14)3385(3)7954(5)52(3)
O9A4972(18)4789(4)2945(6)54(3)
O9B4630(30)5204(7)2002(11)54(3)
C97A2060(20)4964(5)2896(8)49(4)
C97B4120(50)4913(14)2810(20)49(4)
C98A3710(30)4933(7)2688(13)52(6)
C98B3390(40)5061(10)2258(19)52(6)
C99A4010(30)5089(8)2052(14)64(6)
C99B1730(40)5052(8)2053(15)64(6)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for mo_B0437_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Zn115.7(4)20.0(4)14.2(4)2.3(3)0.0(3)-0.5(3)
Zn218.1(4)22.6(4)16.2(4)3.0(3)2.8(3)-1.2(3)
Fe115.9(5)20.3(5)16.0(4)-2.7(4)0.3(4)-2.1(4)
Fe216.3(5)28.1(6)15.6(5)-1.2(4)1.6(4)2.0(4)
Cl117.9(9)34.8(10)35.4(10)9.8(8)1.5(7)-2.6(8)
Cl234.3(12)60.1(15)38.6(11)25.9(11)7.7(9)17.8(11)
Si121.4(10)17.9(10)18.6(9)0.6(8)2.2(8)0.8(8)
Si221.1(10)23.7(10)14.8(9)-0.2(8)-1.3(8)-4.8(8)
O123(2)20(2)15(2)0.9(19)0.8(19)2(2)
O226(3)22(3)15(2)-2(2)2(2)-5(2)
N115(3)24(3)14(3)-1(2)-2(2)2(2)
N224(3)39(4)22(3)-8(3)4(3)-10(3)
C115(3)19(3)18(3)-3(3)1(3)1(3)
C214(3)20(3)17(3)-5(3)-3(2)-3(3)
C320(3)18(3)17(3)-1(3)-3(3)-5(3)
C415(3)29(4)18(3)-1(3)-2(3)-5(3)
C512(3)20(3)19(3)-3(3)-1(2)-2(3)
C622(4)33(4)35(4)1(4)1(3)-9(3)
C715(3)34(4)39(4)-10(4)-6(3)-2(3)
C831(4)33(5)26(4)-8(4)-10(3)-5(4)
C925(4)40(5)28(4)-14(4)-2(3)-9(4)
C1029(4)21(4)43(5)-14(4)-3(4)-6(3)
C1142(5)22(4)30(4)-1(3)7(4)-2(4)
C1220(4)47(5)23(4)-2(3)-4(3)9(3)
C1318(3)17(3)23(3)-2(3)-6(3)3(3)
C1428(4)19(4)27(4)4(3)-3(3)0(3)
C1524(4)29(4)21(3)-9(3)-3(3)7(3)
C1618(3)27(4)18(3)1(3)3(3)4(3)
C1718(3)26(4)24(3)-1(3)10(3)4(3)
C1827(4)28(4)31(4)4(3)18(3)1(3)
C1926(4)38(5)27(4)9(4)6(3)9(4)
C2020(4)38(5)19(3)2(3)4(3)0(3)
C2125(4)45(5)41(5)0(4)2(4)19(4)
C2228(5)35(5)41(5)-10(4)2(4)9(4)
C2321(4)39(5)32(4)-8(4)6(3)1(4)
C2425(4)48(5)24(4)-11(4)2(3)0(4)
C2536(5)33(5)34(5)-11(4)11(4)3(4)
C2640(5)37(5)19(4)-1(3)-6(3)-3(4)
C2729(4)48(5)21(4)0(4)4(3)-12(4)
C2831(4)32(4)19(3)-9(3)6(3)-4(3)
C2923(4)60(6)21(4)-18(4)1(3)-13(4)
C3053(6)30(4)44(5)-6(4)30(5)-14(4)
Zn317.6(4)17.5(4)14.2(4)-1.1(3)1.0(3)0.1(3)
Zn415.9(4)18.3(4)14.3(4)-1.3(3)-0.3(3)1.9(3)
Fe316.9(5)24.4(6)15.0(5)3.4(4)1.3(4)-0.2(4)
Fe416.1(5)21.0(5)16.4(5)2.6(4)-2.7(4)2.5(4)
Cl328.4(10)36.4(11)29.1(9)-11.3(8)1.8(8)-10.7(8)
Cl417.9(8)31.2(10)30.5(9)-7.2(8)0.0(7)3.6(7)
Si318.1(10)17.4(9)15.8(9)1.1(7)0.2(7)0.4(8)
Si417.2(10)17.9(10)16.2(9)-0.4(8)-0.7(7)0.1(8)
O319(3)18(2)18(2)0(2)-1(2)1.6(19)
O419(2)19(2)14(2)-1.0(19)1.9(18)-2(2)
N319(3)22(3)21(3)2(2)2(2)3(3)
N417(3)19(3)19(3)2(2)-5(2)0(2)
C3115(3)16(3)19(3)6(3)2(3)-4(3)
C3219(3)20(3)17(3)2(3)3(3)0(3)
C3327(4)23(4)19(3)1(3)7(3)-3(3)
C3425(4)26(4)23(4)-6(3)3(3)-8(3)
C3511(3)29(4)25(4)1(3)0(3)-1(3)
C3630(4)27(4)33(4)0(3)11(4)-10(4)
C3716(4)35(5)32(4)12(4)10(3)0(3)
C3834(5)49(5)18(4)6(3)10(3)-1(4)
C3932(5)59(6)23(4)19(4)3(3)-2(4)
C4022(4)37(5)56(6)20(4)16(4)5(4)
C4136(4)25(4)21(4)2(3)-5(3)-3(3)
C4220(4)35(4)23(4)-1(3)-3(3)4(3)
C4321(3)21(3)16(3)2(3)0(3)2(3)
C4417(4)49(5)21(4)10(3)3(3)3(4)
C4540(5)23(4)31(4)4(3)7(4)9(4)
C4614(3)19(3)16(3)1(3)-2(3)1(3)
C4718(4)18(3)23(3)2(3)-7(3)3(3)
C4824(4)22(4)21(3)-2(3)-2(3)5(3)
C4918(3)28(4)19(3)-5(3)-2(3)6(3)
C5014(3)30(4)19(3)0(3)-1(3)3(3)
C5117(4)26(4)31(4)-1(3)-6(3)5(3)
C5214(3)24(4)26(4)2(3)-4(3)1(3)
C5326(4)36(4)23(4)2(3)-12(3)6(4)
C5428(4)56(6)25(4)22(4)-1(3)8(4)
C5525(4)23(4)55(6)19(4)-9(4)2(3)
C5631(4)23(4)27(4)5(3)1(3)2(3)
C5722(4)27(4)21(4)-2(3)0(3)-5(3)
C5816(3)16(3)19(3)2(3)-1(3)2(3)
C5931(4)16(3)21(3)-1(3)-5(3)2(3)
C6016(4)29(4)26(4)5(3)-2(3)-3(3)
Zn519.6(4)23.9(4)14.0(4)1.3(3)-2.5(3)3.5(3)
Zn617.8(4)22.2(4)14.5(4)1.2(3)0.2(3)2.5(3)
Fe514.3(5)21.9(5)14.4(5)-1.1(4)-1.0(4)-1.1(4)
Fe618.8(5)24.6(6)16.1(5)-3.8(4)0.3(4)2.6(4)
Cl533.4(12)74.8(18)36.0(12)26.3(12)-4.9(9)-18.5(12)
Cl619.5(9)33.2(10)30.9(10)8.5(8)0.1(7)4.5(8)
Si517.2(10)25.5(11)13.8(9)-0.9(8)0.9(8)5.8(8)
Si622.3(11)19.5(10)15.4(9)-0.1(8)-3.0(8)-2.4(8)
O525(3)29(3)13(2)0(2)-2(2)11(2)
O626(3)18(2)14(2)1.7(19)1(2)4(2)
N525(3)29(3)16(3)-6(3)-8(2)11(3)
N619(3)21(3)17(3)0(2)0(2)-2(2)
C6118(3)23(4)16(3)-3(3)-3(3)-3(3)
C6215(3)25(4)16(3)-5(3)-6(3)-1(3)
C6328(4)16(3)20(3)-2(3)-5(3)1(3)
C6422(4)32(4)22(4)4(3)-5(3)-11(3)
C6511(3)30(4)22(4)1(3)-1(3)-4(3)
C6625(4)29(4)24(4)4(3)-3(3)-11(3)
C6712(3)38(5)26(4)-2(3)-3(3)-8(3)
C6824(4)34(4)20(3)1(3)-12(3)-3(3)
C6930(4)35(5)22(4)-8(3)-2(3)-4(3)
C7024(4)22(4)46(5)-7(4)-12(4)1(3)
C7136(5)21(4)23(4)-2(3)0(3)2(3)
C7217(4)48(5)22(4)-2(3)2(3)8(3)
C7316(3)30(4)21(3)-5(3)-6(3)2(3)
C7437(5)26(4)39(5)-5(4)-22(4)13(4)
C7521(4)61(6)29(4)-7(4)-2(3)16(4)
C7616(3)21(3)14(3)-2(3)-1(3)6(3)
C7716(3)20(3)11(3)1(3)-1(2)7(3)
C7819(4)23(4)23(3)4(3)5(3)3(3)
C7923(4)31(4)15(3)5(3)-4(3)11(3)
C8013(3)25(4)16(3)-3(3)-5(3)2(3)
C8127(4)27(4)39(5)-1(4)5(4)11(3)
C8218(4)39(5)31(4)-12(4)3(3)5(3)
C8327(4)60(6)23(4)-2(4)6(3)5(4)
C8422(4)66(7)34(5)-24(5)0(4)13(4)
C8518(4)33(5)85(8)-16(5)4(5)2(4)
C8644(5)22(4)25(4)1(3)-8(4)0(4)
C8728(4)44(5)24(4)3(4)-4(3)-9(4)
C8818(3)24(4)18(3)1(3)6(3)1(3)
C8933(5)21(4)30(4)3(3)11(3)4(3)
C9023(4)31(4)29(4)-10(3)1(3)-6(3)
O734(3)39(3)48(3)3(2)-2(4)5(4)
C9141(5)24(4)58(6)-3(4)-14(5)5(4)
C9238(4)19(3)36(4)4(3)-5(4)0(4)
C9345(6)44(5)35(5)0(4)10(4)-8(4)
O854(5)44(4)57(4)-6(3)7(4)8(4)
C9444(6)42(6)58(6)-5(5)-9(5)2(5)
C9540(5)24(4)46(5)10(4)1(4)-2(4)
C9653(6)37(5)67(7)5(5)-25(6)-7(5)
O9A58(8)43(6)60(6)-4(5)-2(6)-2(6)
O9B58(8)43(6)60(6)-4(5)-2(6)-2(6)
C97A49(10)32(8)66(10)-14(7)17(8)-4(7)
C97B49(10)32(8)66(10)-14(7)17(8)-4(7)
C98A40(11)18(7)98(17)-5(7)-27(10)1(7)
C98B40(11)18(7)98(17)-5(7)-27(10)1(7)
C99A55(13)30(9)105(17)-11(10)-34(12)5(9)
C99B55(13)30(9)105(17)-11(10)-34(12)5(9)

 

Table 4 Bond Lengths for mo_B0437_0m.
AtomAtomLength/Å AtomAtomLength/Å
Zn1Zn22.8606(12) N3C451.467(10)
Zn1Cl12.204(2) N4C581.508(8)
Zn1O11.970(5) N4C591.466(9)
Zn1O21.974(5) N4C601.483(9)
Zn1N12.060(6) C31C321.447(10)
Zn2Cl22.190(2) C31C351.432(10)
Zn2O11.964(4) C32C331.424(10)
Zn2O21.998(5) C32C431.508(9)
Zn2N22.049(7) C33C341.415(11)
Fe1C12.072(7) C34C351.418(11)
Fe1C22.036(6) C36C371.419(12)
Fe1C32.032(7) C36C401.398(13)
Fe1C42.038(7) C37C381.399(12)
Fe1C52.047(6) C38C391.403(13)
Fe1C62.051(8) C39C401.424(14)
Fe1C72.056(8) C46C471.445(10)
Fe1C82.055(8) C46C501.430(9)
Fe1C92.049(8) C47C481.424(10)
Fe1C102.039(8) C47C581.504(10)
Fe2C162.052(7) C48C491.430(11)
Fe2C172.019(7) C49C501.431(10)
Fe2C182.040(8) C51C521.417(11)
Fe2C192.054(8) C51C551.405(12)
Fe2C202.058(8) C52C531.408(11)
Fe2C212.032(8) C53C541.407(13)
Fe2C222.046(9) C54C551.424(14)
Fe2C232.032(8) Zn5Zn62.8759(13)
Fe2C242.056(8) Zn5Cl52.200(2)
Fe2C252.048(9) Zn5O51.980(5)
Si1O11.630(5) Zn5O61.962(5)
Si1C11.874(7) Zn5N52.057(6)
Si1C111.868(8) Zn6Cl62.206(2)
Si1C121.870(8) Zn6O51.977(5)
Si2O21.629(5) Zn6O61.977(5)
Si2C161.887(8) Zn6N62.075(6)
Si2C261.864(9) Fe5C612.061(7)
Si2C271.847(8) Fe5C622.045(7)
N1C131.510(8) Fe5C632.035(7)
N1C141.477(9) Fe5C642.048(8)
N1C151.487(9) Fe5C652.044(7)
N2C281.504(9) Fe5C662.039(8)
N2C291.504(10) Fe5C672.051(7)
N2C301.454(11) Fe5C682.053(7)
C1C21.454(10) Fe5C692.062(8)
C1C51.427(9) Fe5C702.043(8)
C2C31.418(9) Fe6C762.069(7)
C2C131.494(9) Fe6C772.049(7)
C3C41.417(10) Fe6C782.024(8)
C4C51.421(10) Fe6C792.043(7)
C6C71.431(12) Fe6C802.050(7)
C6C101.394(12) Fe6C812.061(8)
C7C81.415(12) Fe6C822.041(8)
C8C91.417(12) Fe6C832.038(8)
C9C101.431(12) Fe6C842.055(8)
C16C171.432(11) Fe6C852.051(9)
C16C201.413(10) Si5O51.631(5)
C17C181.415(10) Si5C611.885(7)
C17C281.523(10) Si5C711.873(8)
C18C191.420(12) Si5C721.874(8)
C19C201.422(11) Si6O61.629(5)
C21C221.416(13) Si6C761.870(7)
C21C251.418(13) Si6C861.860(8)
C22C231.436(12) Si6C871.866(9)
C23C241.408(12) N5C731.505(9)
C24C251.413(13) N5C741.496(10)
Zn3Zn42.8831(12) N5C751.473(11)
Zn3Cl32.207(2) N6C881.500(9)
Zn3O32.001(5) N6C891.486(10)
Zn3O41.962(5) N6C901.475(9)
Zn3N32.056(6) C61C621.429(10)
Zn4Cl42.208(2) C61C651.435(10)
Zn4O31.975(5) C62C631.446(10)
Zn4O41.976(5) C62C731.475(10)
Zn4N42.072(6) C63C641.425(11)
Fe3C312.069(7) C64C651.408(11)
Fe3C322.023(7) C66C671.418(11)
Fe3C332.039(8) C66C701.404(12)
Fe3C342.047(8) C67C681.415(11)
Fe3C352.050(7) C68C691.427(12)
Fe3C362.042(8) C69C701.420(12)
Fe3C372.020(8) C76C771.446(10)
Fe3C382.044(8) C76C801.435(9)
Fe3C392.043(8) C77C781.434(9)
Fe3C402.052(9) C77C881.491(10)
Fe4C462.063(7) C78C791.395(11)
Fe4C472.049(7) C79C801.412(11)
Fe4C482.041(8) C81C821.392(12)
Fe4C492.052(7) C81C851.427(13)
Fe4C502.055(7) C82C831.431(11)
Fe4C512.035(8) C83C841.407(14)
Fe4C522.051(7) C84C851.432(15)
Fe4C532.041(7) O7C921.214(9)
Fe4C542.035(8) C91C921.493(12)
Fe4C552.030(8) C92C931.491(12)
Si3O31.631(5) O8C951.205(11)
Si3C311.870(7) C94C951.482(14)
Si3C411.868(8) C95C961.514(14)
Si3C421.855(8) O9AC98A1.24(2)
Si4O41.622(5) O9BC98B1.23(4)
Si4C461.878(7) C97AC98A1.39(3)
Si4C561.874(8) C97BC98B1.47(5)
Si4C571.856(8) C98AC99A1.56(4)
N3C431.504(9) C98BC99B1.38(4)
N3C441.485(9)    

 

Table 5 Bond Angles for mo_B0437_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
Cl1Zn1Zn2119.69(6) C41Si3C31114.2(3)
O1Zn1Zn243.27(13) C42Si3C31106.0(3)
O1Zn1Cl1118.40(16) C42Si3C41111.1(4)
O1Zn1O285.95(18) O4Si4C46106.0(3)
O1Zn1N1105.7(2) O4Si4C56108.6(3)
O2Zn1Zn244.27(14) O4Si4C57110.7(3)
O2Zn1Cl1116.37(16) C56Si4C46114.5(3)
O2Zn1N1113.9(2) C57Si4C46107.2(3)
N1Zn1Zn2126.66(17) C57Si4C56109.8(4)
N1Zn1Cl1113.39(17) Zn4O3Zn393.0(2)
Cl2Zn2Zn1121.37(7) Si3O3Zn3120.7(3)
O1Zn2Zn143.44(14) Si3O3Zn4138.8(3)
O1Zn2Cl2116.21(16) Zn3O4Zn494.1(2)
O1Zn2O285.47(19) Si4O4Zn3134.8(3)
O1Zn2N2111.5(2) Si4O4Zn4124.6(3)
O2Zn2Zn143.61(14) C43N3Zn3109.8(4)
O2Zn2Cl2120.87(17) C44N3Zn3111.2(4)
O2Zn2N2104.6(2) C44N3C43107.7(6)
N2Zn2Zn1124.0(2) C45N3Zn3109.2(5)
N2Zn2Cl2114.6(2) C45N3C43109.5(6)
C2Fe1C141.4(3) C45N3C44109.5(6)
C2Fe1C468.6(3) C58N4Zn4111.3(4)
C2Fe1C568.7(3) C59N4Zn4111.5(5)
C2Fe1C6117.5(3) C59N4C58110.9(5)
C2Fe1C7109.1(3) C59N4C60108.2(6)
C2Fe1C8130.4(3) C60N4Zn4107.4(4)
C2Fe1C9168.6(3) C60N4C58107.3(5)
C2Fe1C10149.4(3) Si3C31Fe3131.0(4)
C3Fe1C169.2(3) C32C31Fe367.6(4)
C3Fe1C240.8(3) C32C31Si3128.1(5)
C3Fe1C440.7(3) C35C31Fe368.9(4)
C3Fe1C568.7(3) C35C31Si3126.0(5)
C3Fe1C6149.4(3) C35C31C32105.7(6)
C3Fe1C7116.1(3) C31C32Fe371.0(4)
C3Fe1C8107.7(3) C31C32C43125.8(6)
C3Fe1C9129.5(3) C33C32Fe370.1(4)
C3Fe1C10169.1(3) C33C32C31108.9(6)
C4Fe1C168.6(3) C33C32C43125.3(7)
C4Fe1C540.7(3) C43C32Fe3124.5(5)
C4Fe1C6169.4(3) C32C33Fe368.9(4)
C4Fe1C7147.9(3) C34C33Fe370.0(4)
C4Fe1C8115.4(3) C34C33C32107.7(7)
C4Fe1C9107.7(3) C33C34Fe369.4(4)
C4Fe1C10130.7(3) C33C34C35108.4(7)
C5Fe1C140.5(3) C35C34Fe369.9(4)
C5Fe1C6131.3(3) C31C35Fe370.4(4)
C5Fe1C7170.7(3) C34C35Fe369.6(4)
C5Fe1C8147.9(3) C34C35C31109.2(7)
C5Fe1C9116.0(3) C37C36Fe368.8(5)
C6Fe1C1109.6(3) C40C36Fe370.4(5)
C6Fe1C740.8(3) C40C36C37107.4(8)
C6Fe1C868.1(3) C36C37Fe370.4(5)
C7Fe1C1132.0(3) C38C37Fe370.8(5)
C8Fe1C1170.3(3) C38C37C36109.1(8)
C8Fe1C740.3(3) C37C38Fe369.0(4)
C9Fe1C1148.5(3) C37C38C39107.2(8)
C9Fe1C668.0(3) C39C38Fe369.9(5)
C9Fe1C767.9(3) C38C39Fe370.0(5)
C9Fe1C840.4(3) C38C39C40108.5(8)
C10Fe1C1116.5(3) C40C39Fe370.0(5)
C10Fe1C5109.0(3) C36C40Fe369.6(5)
C10Fe1C639.9(3) C36C40C39107.8(8)
C10Fe1C767.9(3) C39C40Fe369.3(5)
C10Fe1C868.2(4) N3C43C32113.1(6)
C10Fe1C941.0(4) Si4C46Fe4129.8(4)
C16Fe2C1968.6(3) C47C46Fe468.9(4)
C16Fe2C2040.2(3) C47C46Si4128.7(5)
C16Fe2C24144.6(3) C50C46Fe469.4(4)
C17Fe2C1641.2(3) C50C46Si4124.8(5)
C17Fe2C1840.8(3) C50C46C47106.4(6)
C17Fe2C1968.8(3) C46C47Fe469.9(4)
C17Fe2C2068.2(3) C46C47C58128.2(6)
C17Fe2C21112.8(3) C48C47Fe469.3(4)
C17Fe2C22107.8(3) C48C47C46108.6(6)
C17Fe2C23133.9(3) C48C47C58123.2(6)
C17Fe2C24174.0(3) C58C47Fe4125.7(5)
C17Fe2C25143.8(3) C47C48Fe469.9(4)
C18Fe2C1668.6(3) C47C48C49108.4(7)
C18Fe2C1940.6(3) C49C48Fe469.9(4)
C18Fe2C2067.8(3) C48C49Fe469.2(4)
C18Fe2C22111.0(3) C48C49C50107.1(6)
C18Fe2C24135.1(3) C50C49Fe469.7(4)
C18Fe2C25175.4(3) C46C50Fe470.0(4)
C19Fe2C2040.5(3) C46C50C49109.5(7)
C19Fe2C24110.7(3) C49C50Fe469.5(4)
C21Fe2C16111.3(3) C52C51Fe470.3(4)
C21Fe2C18141.9(4) C55C51Fe469.6(5)
C21Fe2C19177.5(4) C55C51C52108.3(7)
C21Fe2C20137.9(4) C51C52Fe469.1(4)
C21Fe2C2240.6(4) C53C52Fe469.5(4)
C21Fe2C2467.9(4) C53C52C51107.8(7)
C21Fe2C2540.7(4) C52C53Fe470.3(4)
C22Fe2C16135.2(3) C54C53Fe469.6(5)
C22Fe2C19141.2(4) C54C53C52108.3(8)
C22Fe2C20175.4(3) C53C54Fe470.0(4)
C22Fe2C2468.6(3) C53C54C55107.9(7)
C22Fe2C2568.8(4) C55C54Fe469.3(5)
C23Fe2C16174.9(3) C51C55Fe470.0(5)
C23Fe2C18108.5(3) C51C55C54107.6(8)
C23Fe2C19112.1(3) C54C55Fe469.6(5)
C23Fe2C20143.2(3) C47C58N4112.5(6)
C23Fe2C2168.3(4) Cl5Zn5Zn6122.04(8)
C23Fe2C2241.3(3) O5Zn5Zn643.33(14)
C23Fe2C2440.3(3) O5Zn5Cl5122.52(17)
C23Fe2C2568.1(4) O5Zn5N5103.5(2)
C24Fe2C20115.6(3) O6Zn5Zn643.31(15)
C25Fe2C16115.1(3) O6Zn5Cl5115.23(17)
C25Fe2C19137.0(4) O6Zn5O585.2(2)
C25Fe2C20112.9(4) O6Zn5N5112.4(2)
C25Fe2C2440.3(4) N5Zn5Zn6123.4(2)
O1Si1C1106.0(3) N5Zn5Cl5114.5(2)
O1Si1C11109.4(3) Cl6Zn6Zn5121.41(6)
O1Si1C12111.0(3) O5Zn6Zn543.42(16)
C11Si1C1114.1(4) O5Zn6Cl6116.49(16)
C11Si1C12109.6(4) O5Zn6O684.8(2)
C12Si1C1106.7(3) O5Zn6N6114.3(2)
O2Si2C16106.3(3) O6Zn6Zn542.90(13)
O2Si2C26108.9(3) O6Zn6Cl6120.50(17)
O2Si2C27110.5(3) O6Zn6N6104.6(2)
C26Si2C16113.2(4) N6Zn6Zn5125.42(17)
C27Si2C16107.1(4) N6Zn6Cl6112.95(18)
C27Si2C26110.7(4) C61Fe5C69143.9(3)
Zn2O1Zn193.3(2) C62Fe5C6140.7(3)
Si1O1Zn1124.0(3) C62Fe5C6469.0(3)
Si1O1Zn2135.3(3) C62Fe5C67108.9(3)
Zn1O2Zn292.1(2) C62Fe5C68134.9(3)
Si2O2Zn1139.5(3) C62Fe5C69175.4(3)
Si2O2Zn2120.7(3) C63Fe5C6169.2(3)
C13N1Zn1109.8(4) C63Fe5C6241.5(3)
C14N1Zn1112.6(4) C63Fe5C6440.9(3)
C14N1C13110.3(5) C63Fe5C6568.3(3)
C14N1C15108.2(6) C63Fe5C66140.7(3)
C15N1Zn1108.2(4) C63Fe5C67110.5(3)
C15N1C13107.5(5) C63Fe5C68108.3(3)
C28N2Zn2108.9(5) C63Fe5C69135.6(3)
C29N2Zn2110.4(5) C63Fe5C70175.9(3)
C29N2C28106.6(6) C64Fe5C6168.9(3)
C30N2Zn2111.0(6) C64Fe5C67140.4(3)
C30N2C28110.3(6) C64Fe5C68112.0(3)
C30N2C29109.5(7) C64Fe5C69110.9(3)
Si1C1Fe1131.4(4) C65Fe5C6140.9(3)
C2C1Fe168.0(4) C65Fe5C6268.4(3)
C2C1Si1129.4(5) C65Fe5C6440.3(3)
C5C1Fe168.8(4) C65Fe5C67177.1(3)
C5C1Si1124.1(5) C65Fe5C68142.4(3)
C5C1C2106.3(6) C65Fe5C69114.7(3)
C1C2Fe170.6(4) C66Fe5C61111.3(3)
C1C2C13127.8(6) C66Fe5C62112.1(3)
C3C2Fe169.4(4) C66Fe5C64178.4(4)
C3C2C1108.4(6) C66Fe5C65138.9(3)
C3C2C13123.9(6) C66Fe5C6740.6(3)
C13C2Fe1125.4(5) C66Fe5C6868.0(3)
C2C3Fe169.8(4) C66Fe5C6968.0(3)
C4C3Fe169.9(4) C66Fe5C7040.2(3)
C4C3C2108.1(6) C67Fe5C61136.3(3)
C3C4Fe169.4(4) C67Fe5C6840.3(3)
C3C4C5108.3(6) C67Fe5C6968.0(3)
C5C4Fe170.0(4) C68Fe5C61175.4(3)
C1C5Fe170.7(4) C68Fe5C6940.6(3)
C4C5Fe169.3(4) C70Fe5C61114.6(3)
C4C5C1108.9(6) C70Fe5C62142.3(3)
C7C6Fe169.8(5) C70Fe5C64138.2(4)
C10C6Fe169.6(5) C70Fe5C65113.4(3)
C10C6C7108.1(8) C70Fe5C6767.9(3)
C6C7Fe169.4(4) C70Fe5C6868.0(3)
C8C7Fe169.8(5) C70Fe5C6940.5(3)
C8C7C6107.7(8) C77Fe6C7641.1(3)
C7C8Fe169.9(4) C77Fe6C8068.4(3)
C7C8C9108.2(8) C77Fe6C81118.0(3)
C9C8Fe169.6(5) C77Fe6C84168.2(4)
C8C9Fe170.0(4) C77Fe6C85150.2(4)
C8C9C10107.4(7) C78Fe6C7668.9(3)
C10C9Fe169.2(4) C78Fe6C7741.2(3)
C6C10Fe170.5(5) C78Fe6C7940.1(3)
C6C10C9108.5(8) C78Fe6C8067.7(3)
C9C10Fe169.9(5) C78Fe6C81149.8(3)
C2C13N1113.8(6) C78Fe6C82116.9(3)
Si2C16Fe2132.4(4) C78Fe6C83107.5(4)
C17C16Fe268.2(4) C78Fe6C84128.4(4)
C17C16Si2127.6(5) C78Fe6C85167.6(4)
C20C16Fe270.1(4) C79Fe6C7668.8(3)
C20C16Si2125.0(6) C79Fe6C7768.7(3)
C20C16C17107.0(7) C79Fe6C8040.4(3)
C16C17Fe270.6(4) C79Fe6C81169.9(3)
C16C17C28126.0(7) C79Fe6C84106.5(3)
C18C17Fe270.4(4) C79Fe6C85130.0(4)
C18C17C16108.1(7) C80Fe6C7640.8(3)
C18C17C28125.9(7) C80Fe6C81132.9(3)
C28C17Fe2122.6(5) C80Fe6C84115.4(3)
C17C18Fe268.8(4) C80Fe6C85109.3(3)
C17C18C19108.6(7) C81Fe6C76110.7(3)
C19C18Fe270.3(5) C82Fe6C76132.1(3)
C18C19Fe269.2(4) C82Fe6C77109.5(3)
C18C19C20107.0(7) C82Fe6C79147.9(4)
C20C19Fe269.9(5) C82Fe6C80171.1(3)
C16C20Fe269.6(4) C82Fe6C8139.7(4)
C16C20C19109.3(7) C82Fe6C8468.5(3)
C19C20Fe269.6(4) C82Fe6C8567.9(4)
C22C21Fe270.2(5) C83Fe6C76170.8(3)
C22C21C25109.3(8) C83Fe6C77130.8(4)
C25C21Fe270.3(5) C83Fe6C79114.4(3)
C21C22Fe269.2(5) C83Fe6C80146.8(3)
C21C22C23106.2(8) C83Fe6C8167.7(4)
C23C22Fe268.9(5) C83Fe6C8241.1(3)
C22C23Fe269.9(5) C83Fe6C8440.2(4)
C24C23Fe270.8(5) C83Fe6C8567.9(4)
C24C23C22108.7(8) C84Fe6C76148.6(4)
C23C24Fe268.9(5) C84Fe6C8168.3(4)
C23C24C25108.3(8) C85Fe6C76117.3(4)
C25C24Fe269.6(5) C85Fe6C8140.6(4)
C21C25Fe269.1(5) C85Fe6C8440.8(4)
C24C25Fe270.2(5) O5Si5C61106.0(3)
C24C25C21107.5(8) O5Si5C71109.1(3)
N2C28C17112.8(6) O5Si5C72109.7(3)
Cl3Zn3Zn4123.16(7) C71Si5C61113.7(3)
O3Zn3Zn443.17(14) C71Si5C72111.5(4)
O3Zn3Cl3124.30(16) C72Si5C61106.7(4)
O3Zn3N3103.7(2) O6Si6C76105.9(3)
O4Zn3Zn443.14(14) O6Si6C86108.3(3)
O4Zn3Cl3113.31(15) O6Si6C87110.9(3)
O4Zn3O385.22(19) C86Si6C76115.6(4)
O4Zn3N3113.4(2) C86Si6C87109.3(4)
N3Zn3Zn4123.03(18) C87Si6C76106.8(4)
N3Zn3Cl3113.81(18) Zn6O5Zn593.3(2)
Cl4Zn4Zn3122.54(6) Si5O5Zn5120.6(3)
O3Zn4Zn343.88(14) Si5O5Zn6138.1(3)
O3Zn4Cl4115.45(16) Zn5O6Zn693.8(2)
O3Zn4O485.53(19) Si6O6Zn5134.6(3)
O3Zn4N4114.9(2) Si6O6Zn6124.3(3)
O4Zn4Zn342.74(13) C73N5Zn5109.1(4)
O4Zn4Cl4121.09(15) C74N5Zn5109.1(5)
O4Zn4N4103.6(2) C74N5C73109.8(6)
N4Zn4Zn3124.01(17) C75N5Zn5109.9(5)
N4Zn4Cl4113.21(18) C75N5C73108.7(6)
C32Fe3C3141.4(3) C75N5C74110.2(7)
C32Fe3C3341.0(3) C88N6Zn6110.0(4)
C32Fe3C3468.6(3) C89N6Zn6111.3(5)
C32Fe3C3568.6(3) C89N6C88110.0(5)
C32Fe3C36112.6(3) C90N6Zn6107.1(4)
C32Fe3C38136.9(3) C90N6C88108.7(6)
C32Fe3C39177.0(4) C90N6C89109.7(6)
C32Fe3C40141.4(4) Si5C61Fe5132.0(4)
C33Fe3C3169.3(3) C62C61Fe569.0(4)
C33Fe3C3440.5(3) C62C61Si5127.8(5)
C33Fe3C3568.4(3) C62C61C65106.8(6)
C33Fe3C36140.0(3) C65C61Fe568.9(4)
C33Fe3C38109.0(3) C65C61Si5125.1(6)
C33Fe3C39136.7(4) C61C62Fe570.3(4)
C33Fe3C40177.1(3) C61C62C63108.0(6)
C34Fe3C3168.8(3) C61C62C73125.8(7)
C34Fe3C3540.5(3) C63C62Fe568.9(4)
C34Fe3C40139.4(4) C63C62C73126.1(7)
C35Fe3C3140.7(3) C73C62Fe5123.9(5)
C35Fe3C40113.4(3) C62C63Fe569.6(4)
C36Fe3C31112.4(3) C64C63Fe570.0(4)
C36Fe3C34178.7(3) C64C63C62107.8(6)
C36Fe3C35140.2(3) C63C64Fe569.1(4)
C36Fe3C3868.4(4) C65C64Fe569.7(4)
C36Fe3C3967.9(4) C65C64C63107.9(7)
C36Fe3C4039.9(4) C61C65Fe570.2(4)
C37Fe3C31139.4(3) C64C65Fe570.0(4)
C37Fe3C32110.8(3) C64C65C61109.6(7)
C37Fe3C33110.5(3) C67C66Fe570.2(4)
C37Fe3C34138.5(3) C70C66Fe570.0(5)
C37Fe3C35178.9(3) C70C66C67108.3(7)
C37Fe3C3640.9(3) C66C67Fe569.3(4)
C37Fe3C3840.3(3) C68C67Fe569.9(4)
C37Fe3C3967.4(3) C68C67C66107.8(7)
C37Fe3C4067.7(3) C67C68Fe569.7(4)
C38Fe3C31178.2(3) C67C68C69108.1(7)
C38Fe3C34110.5(3) C69C68Fe570.1(4)
C38Fe3C35139.6(3) C68C69Fe569.4(4)
C38Fe3C4068.1(4) C70C69Fe569.0(4)
C39Fe3C31141.5(3) C70C69C68107.2(7)
C39Fe3C34111.0(4) C66C70Fe569.7(5)
C39Fe3C35113.2(3) C66C70C69108.6(7)
C39Fe3C3840.1(4) C69C70Fe570.5(5)
C39Fe3C4040.7(4) C62C73N5113.5(6)
C40Fe3C31113.5(3) Si6C76Fe6130.3(4)
C47Fe4C4641.1(3) C77C76Fe668.7(4)
C47Fe4C4968.7(3) C77C76Si6128.7(5)
C47Fe4C5068.2(3) C80C76Fe668.9(4)
C47Fe4C52111.0(3) C80C76Si6124.9(6)
C48Fe4C4669.2(3) C80C76C77106.2(6)
C48Fe4C4740.7(3) C76C77Fe670.2(4)
C48Fe4C4940.9(3) C76C77C88128.9(6)
C48Fe4C5068.4(3) C78C77Fe668.4(4)
C48Fe4C52116.5(3) C78C77C76107.1(6)
C49Fe4C4669.2(3) C78C77C88124.0(6)
C49Fe4C5040.8(3) C88C77Fe6124.9(5)
C50Fe4C4640.6(3) C77C78Fe670.3(4)
C51Fe4C46110.8(3) C79C78Fe670.7(4)
C51Fe4C47119.0(3) C79C78C77109.4(6)
C51Fe4C48150.0(3) C78C79Fe669.2(4)
C51Fe4C49169.1(3) C78C79C80107.8(6)
C51Fe4C50132.3(3) C80C79Fe670.1(4)
C51Fe4C5240.6(3) C76C80Fe670.3(4)
C51Fe4C5368.1(3) C79C80Fe669.6(4)
C52Fe4C46133.7(3) C79C80C76109.4(6)
C52Fe4C49146.9(3) C82C81Fe669.4(5)
C52Fe4C50172.1(3) C82C81C85108.3(8)
C53Fe4C46171.6(3) C85C81Fe669.3(5)
C53Fe4C47131.4(3) C81C82Fe670.9(5)
C53Fe4C48107.3(3) C81C82C83108.1(8)
C53Fe4C49113.5(3) C83C82Fe669.4(5)
C53Fe4C50146.2(3) C82C83Fe669.6(4)
C53Fe4C5240.3(3) C84C83Fe670.5(5)
C54Fe4C46147.7(3) C84C83C82108.6(9)
C54Fe4C47168.4(4) C83C84Fe669.3(5)
C54Fe4C48128.5(4) C83C84C85107.1(8)
C54Fe4C49105.5(3) C85C84Fe669.4(5)
C54Fe4C50114.6(3) C81C85Fe670.1(5)
C54Fe4C5168.3(4) C81C85C84107.9(8)
C54Fe4C5267.9(3) C84C85Fe669.7(5)
C54Fe4C5340.4(4) C77C88N6114.0(6)
C55Fe4C46116.6(3) O7C92C91122.5(9)
C55Fe4C47150.3(3) O7C92C93121.4(9)
C55Fe4C48167.8(4) C93C92C91116.2(7)
C55Fe4C49129.1(4) O8C95C94122.8(9)
C55Fe4C50108.4(3) O8C95C96121.7(9)
C55Fe4C5140.4(3) C94C95C96115.5(9)
C55Fe4C5268.2(3) O9AC98AC97A128(3)
C55Fe4C5368.5(4) O9AC98AC99A116(2)
C55Fe4C5441.0(4) C97AC98AC99A116.4(19)
O3Si3C31106.0(3) O9BC98BC97B104(3)
O3Si3C41108.0(3) O9BC98BC99B126(4)
O3Si3C42111.4(3) C99BC98BC97B130(4)

 

Table 6 Torsion Angles for mo_B0437_0m.
ABCDAngle/˚ ABCDAngle/˚
Zn1N1C13C2-67.1(6) C37C36C40C390.0(9)
Zn2N2C28C17-47.8(7) C37C38C39Fe3-59.1(6)
Fe1C1C2C3-59.4(4) C37C38C39C400.5(10)
Fe1C1C2C13120.2(7) C38C39C40Fe3-59.6(6)
Fe1C1C5C459.0(5) C38C39C40C36-0.3(10)
Fe1C2C3C4-59.6(5) C40C36C37Fe3-60.1(6)
Fe1C2C13N1178.7(4) C40C36C37C380.3(9)
Fe1C3C4C5-59.3(5) C41Si3O3Zn3-145.6(4)
Fe1C4C5C1-59.8(5) C41Si3O3Zn474.0(5)
Fe1C6C7C859.5(5) C41Si3C31Fe3-9.3(6)
Fe1C6C10C9-59.8(6) C41Si3C31C3283.0(7)
Fe1C7C8C959.2(5) C41Si3C31C35-101.9(7)
Fe1C8C9C1059.3(5) C42Si3O3Zn392.1(4)
Fe1C9C10C660.2(6) C42Si3O3Zn4-48.3(6)
Fe2C16C17C18-60.7(5) C42Si3C31Fe3113.4(5)
Fe2C16C17C28116.8(7) C42Si3C31C32-154.3(6)
Fe2C16C20C1958.4(6) C42Si3C31C3520.9(7)
Fe2C17C18C19-59.2(5) C43C32C33Fe3-118.7(7)
Fe2C17C28N2-179.4(5) C43C32C33C34-178.2(7)
Fe2C18C19C20-60.0(5) C44N3C43C32-170.0(6)
Fe2C19C20C16-58.4(5) C45N3C43C3271.0(8)
Fe2C21C22C2359.2(6) C46Si4O4Zn3170.0(4)
Fe2C21C25C24-59.9(6) C46Si4O4Zn4-46.1(4)
Fe2C22C23C2460.4(6) C46C47C48Fe459.1(5)
Fe2C23C24C2558.6(6) C46C47C48C49-0.5(8)
Fe2C24C25C2159.2(6) C46C47C58N485.5(8)
Si1C1C2Fe1-126.2(6) C47C46C50Fe4-59.3(5)
Si1C1C2C3174.4(5) C47C46C50C49-0.9(8)
Si1C1C2C13-6.0(11) C47C48C49Fe459.6(5)
Si1C1C5Fe1126.4(5) C47C48C49C50-0.1(8)
Si1C1C5C4-174.6(5) C48C47C58N4-95.7(8)
Si2C16C17Fe2-127.4(6) C48C49C50Fe459.3(5)
Si2C16C17C18171.9(5) C48C49C50C460.6(8)
Si2C16C17C28-10.7(11) C50C46C47Fe459.6(5)
Si2C16C20Fe2128.4(6) C50C46C47C480.8(8)
Si2C16C20C19-173.2(6) C50C46C47C58179.8(7)
O1Si1C1Fe1-111.5(5) C51C52C53Fe4-58.6(5)
O1Si1C1C2-17.1(7) C51C52C53C540.8(9)
O1Si1C1C5157.6(6) C52C51C55Fe459.9(5)
O2Si2C16Fe2-127.5(5) C52C51C55C540.2(9)
O2Si2C16C17-33.6(7) C52C53C54Fe4-59.8(5)
O2Si2C16C20138.1(6) C52C53C54C55-0.7(9)
C1Si1O1Zn1-43.7(4) C53C54C55Fe4-59.6(6)
C1Si1O1Zn2175.1(4) C53C54C55C510.3(9)
C1C2C3Fe160.1(5) C55C51C52Fe4-59.4(5)
C1C2C3C40.5(7) C55C51C52C53-0.6(9)
C1C2C13N186.7(8) C56Si4O4Zn346.5(5)
C2C1C5Fe1-57.8(4) C56Si4O4Zn4-169.6(4)
C2C1C5C41.1(7) C56Si4C46Fe48.6(6)
C2C3C4Fe159.5(5) C56Si4C46C47102.5(7)
C2C3C4C50.2(8) C56Si4C46C50-82.6(7)
C3C2C13N1-93.8(7) C57Si4O4Zn3-74.1(5)
C3C4C5Fe159.0(5) C57Si4O4Zn469.8(4)
C3C4C5C1-0.8(8) C57Si4C46Fe4130.7(5)
C5C1C2Fe158.3(4) C57Si4C46C47-135.4(6)
C5C1C2C3-1.0(7) C57Si4C46C5039.5(7)
C5C1C2C13178.6(6) C58C47C48Fe4-119.9(7)
C6C7C8Fe1-59.3(5) C58C47C48C49-179.5(6)
C6C7C8C90.0(9) C59N4C58C4755.7(8)
C7C6C10Fe159.4(5) C60N4C58C47173.7(6)
C7C6C10C9-0.4(9) Zn5N5C73C62-48.0(7)
C7C8C9Fe1-59.5(5) Zn6N6C88C77-67.5(6)
C7C8C9C10-0.2(9) Fe5C61C62C63-58.7(5)
C8C9C10Fe1-59.8(5) Fe5C61C62C73118.2(7)
C8C9C10C60.3(9) Fe5C61C65C6459.1(5)
C10C6C7Fe1-59.3(6) Fe5C62C63C64-59.9(5)
C10C6C7C80.3(9) Fe5C62C73N5-180.0(5)
C11Si1O1Zn1-167.1(4) Fe5C63C64C65-59.2(5)
C11Si1O1Zn251.7(5) Fe5C64C65C61-59.2(5)
C11Si1C1Fe18.9(6) Fe5C66C67C6859.5(5)
C11Si1C1C2103.3(7) Fe5C66C70C69-60.0(6)
C11Si1C1C5-81.9(7) Fe5C67C68C6959.8(5)
C12Si1O1Zn171.8(4) Fe5C68C69C7058.9(5)
C12Si1O1Zn2-69.4(5) Fe5C69C70C6659.5(6)
C12Si1C1Fe1130.1(5) Fe6C76C77C78-58.7(5)
C12Si1C1C2-135.5(6) Fe6C76C77C88119.4(7)
C12Si1C1C539.3(7) Fe6C76C80C7958.8(5)
C13C2C3Fe1-119.5(6) Fe6C77C78C79-60.1(5)
C13C2C3C4-179.1(6) Fe6C77C88N6178.4(5)
C14N1C13C257.6(7) Fe6C78C79C80-59.6(5)
C15N1C13C2175.4(6) Fe6C79C80C76-59.2(5)
C16Si2O2Zn1-161.4(5) Fe6C81C82C8359.7(6)
C16Si2O2Zn2-21.7(4) Fe6C81C85C84-59.7(6)
C16C17C18Fe260.8(5) Fe6C82C83C8459.9(6)
C16C17C18C191.7(8) Fe6C83C84C8559.4(6)
C16C17C28N291.9(9) Fe6C84C85C8159.9(6)
C17C16C20Fe2-58.5(5) Si5C61C62Fe5-127.6(6)
C17C16C20C19-0.1(9) Si5C61C62C63173.7(5)
C17C18C19Fe258.3(5) Si5C61C62C73-9.4(11)
C17C18C19C20-1.7(9) Si5C61C65Fe5127.3(5)
C18C17C28N2-91.1(8) Si5C61C65C64-173.6(5)
C18C19C20Fe259.5(5) Si6C76C77Fe6-125.2(6)
C18C19C20C161.1(9) Si6C76C77C78176.1(5)
C20C16C17Fe259.7(5) Si6C76C77C88-5.8(11)
C20C16C17C18-1.0(8) Si6C76C80Fe6125.1(5)
C20C16C17C28176.5(7) Si6C76C80C79-176.1(5)
C21C22C23Fe2-59.4(6) O5Si5C61Fe5-129.3(5)
C21C22C23C241.0(9) O5Si5C61C62-34.2(7)
C22C21C25Fe259.5(6) O5Si5C61C65138.3(6)
C22C21C25C24-0.4(10) O6Si6C76Fe6-110.1(5)
C22C23C24Fe2-59.8(6) O6Si6C76C77-16.1(7)
C22C23C24C25-1.2(10) O6Si6C76C80159.0(6)
C23C24C25Fe2-58.2(6) C61Si5O5Zn5-23.0(4)
C23C24C25C211.0(9) C61Si5O5Zn6-162.3(5)
C25C21C22Fe2-59.6(6) C61C62C63Fe559.6(5)
C25C21C22C23-0.4(9) C61C62C63C64-0.3(8)
C26Si2O2Zn176.3(6) C61C62C73N591.0(9)
C26Si2O2Zn2-144.1(4) C62C61C65Fe5-58.9(5)
C26Si2C16Fe2-8.0(6) C62C61C65C640.2(8)
C26Si2C16C1785.9(7) C62C63C64Fe559.6(5)
C26Si2C16C20-102.4(7) C62C63C64C650.4(8)
C27Si2O2Zn1-45.4(6) C63C62C73N5-92.6(8)
C27Si2O2Zn294.2(4) C63C64C65Fe558.8(5)
C27Si2C16Fe2114.3(5) C63C64C65C61-0.4(8)
C27Si2C16C17-151.8(7) C65C61C62Fe558.8(5)
C27Si2C16C2019.9(8) C65C61C62C630.0(8)
C28C17C18Fe2-116.6(7) C65C61C62C73177.0(7)
C28C17C18C19-175.8(7) C66C67C68Fe5-59.1(5)
C29N2C28C17-166.9(6) C66C67C68C690.7(9)
C30N2C28C1774.3(8) C67C66C70Fe560.0(5)
Zn3N3C43C32-48.8(7) C67C66C70C690.0(9)
Zn4N4C58C47-69.1(6) C67C68C69Fe5-59.6(5)
Fe3C31C32C33-60.1(5) C67C68C69C70-0.7(9)
Fe3C31C32C43119.3(7) C68C69C70Fe5-59.1(5)
Fe3C31C35C3458.9(5) C68C69C70C660.4(9)
Fe3C32C33C34-59.5(5) C70C66C67Fe5-59.9(5)
Fe3C32C43N3179.5(5) C70C66C67C68-0.4(9)
Fe3C33C34C35-59.2(5) C71Si5O5Zn5-145.8(4)
Fe3C34C35C31-59.4(5) C71Si5O5Zn674.9(5)
Fe3C36C37C3860.4(6) C71Si5C61Fe5-9.5(6)
Fe3C36C40C39-59.0(6) C71Si5C61C6285.6(7)
Fe3C37C38C3959.7(6) C71Si5C61C65-101.8(7)
Fe3C38C39C4059.6(6) C72Si5O5Zn591.8(4)
Fe3C39C40C3659.3(6) C72Si5O5Zn6-47.4(6)
Fe4C46C47C48-58.7(5) C72Si5C61Fe5113.8(5)
Fe4C46C47C58120.2(7) C72Si5C61C62-151.1(6)
Fe4C46C50C4958.4(5) C72Si5C61C6521.5(7)
Fe4C47C48C49-59.6(5) C73C62C63Fe5-117.3(7)
Fe4C47C58N4177.1(5) C73C62C63C64-177.2(7)
Fe4C48C49C50-59.6(5) C74N5C73C6271.5(8)
Fe4C49C50C46-58.7(5) C75N5C73C62-167.8(7)
Fe4C51C52C5358.9(5) C76Si6O6Zn5172.6(4)
Fe4C51C55C54-59.7(6) C76Si6O6Zn6-45.6(4)
Fe4C52C53C5459.4(6) C76C77C78Fe659.8(5)
Fe4C53C54C5559.2(6) C76C77C78C79-0.3(8)
Fe4C54C55C5159.9(5) C76C77C88N686.6(9)
Si3C31C32Fe3-125.4(6) C77C76C80Fe6-58.8(5)
Si3C31C32C33174.6(5) C77C76C80C79-0.1(8)
Si3C31C32C43-6.1(10) C77C78C79Fe659.9(5)
Si3C31C35Fe3126.1(5) C77C78C79C800.3(8)
Si3C31C35C34-174.9(5) C78C77C88N6-95.6(8)
Si4C46C47Fe4-124.8(6) C78C79C80Fe659.1(5)
Si4C46C47C48176.5(5) C78C79C80C76-0.1(8)
Si4C46C47C58-4.5(11) C80C76C77Fe658.9(5)
Si4C46C50Fe4124.9(5) C80C76C77C780.2(7)
Si4C46C50C49-176.8(5) C80C76C77C88178.3(7)
O3Si3C31Fe3-128.2(5) C81C82C83Fe6-60.7(6)
O3Si3C31C32-35.9(7) C81C82C83C84-0.8(10)
O3Si3C31C35139.3(6) C82C81C85Fe658.6(6)
O4Si4C46Fe4-111.0(5) C82C81C85C84-1.1(10)
O4Si4C46C47-17.2(7) C82C83C84Fe6-59.3(6)
O4Si4C46C50157.8(6) C82C83C84C850.0(10)
C31Si3O3Zn3-22.8(4) C83C84C85Fe6-59.3(6)
C31Si3O3Zn4-163.2(4) C83C84C85C810.7(10)
C31C32C33Fe360.6(5) C85C81C82Fe6-58.5(6)
C31C32C33C341.1(8) C85C81C82C831.2(9)
C31C32C43N389.1(8) C86Si6O6Zn548.0(5)
C32C31C35Fe3-57.8(5) C86Si6O6Zn6-170.1(4)
C32C31C35C341.1(8) C86Si6C76Fe69.9(6)
C32C33C34Fe358.8(5) C86Si6C76C77103.8(7)
C32C33C34C35-0.4(8) C86Si6C76C80-81.1(7)
C33C32C43N3-91.7(8) C87Si6O6Zn5-71.9(5)
C33C34C35Fe358.9(5) C87Si6O6Zn669.9(5)
C33C34C35C31-0.4(8) C87Si6C76Fe6131.7(5)
C35C31C32Fe358.7(5) C87Si6C76C77-134.4(7)
C35C31C32C33-1.4(8) C87Si6C76C8040.7(7)
C35C31C32C43178.0(7) C88C77C78Fe6-118.4(7)
C36C37C38Fe3-60.2(6) C88C77C78C79-178.5(6)
C36C37C38C39-0.5(9) C89N6C88C7755.4(8)
C37C36C40Fe359.1(5) C90N6C88C77175.5(6)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mo_B0437_0m.
AtomxyzU(eq)
H376387284-1622
H496116803-56225
H510472622211920
H65134594774836
H73794660634135
H847926691-70336
H967416090-94237
H1069505635-3538
H11A86235514176047
H11B82075559107747
H11C69555759154947
H12A123836322139045
H12B119865878111245
H12C120455934180845
H13A63396867141023
H13B5926723796823
H14A92877892147137
H14B77587870100637
H14C9403758392737
H15A60367370220737
H15B56427709171537
H15C71057791219237
H1866486049465534
H1990506324529637
H20103526937476931
H2148857480433544
H2234136835471242
H2348316654569137
H2470587193591439
H2571397698506941
H26A82897918327148
H26B78347831394148
H26C66387651343248
H27A120807102359149
H27B115777464403649
H27C117647561335349
H28A47746395377033
H28B55836785344233
H29A51266598250352
H29B39626228273952
H29C54256137227152
H30A65685622294263
H30B51355733341263
H30C71085750359463
H3332794340536828
H347704538472530
H35-7545138519626
H3646535783561336
H3761355158518333
H3846664966424140
H3922325464408946
H4022305973493546
H41A10256203666241
H41B14566116599041
H41C27335961649341
H42A-25245309627939
H42B-21215720591539
H42C-24415747660539
H43A49294728625423
H43B40035113655523
H44A44934931752244
H44B57324581727344
H44C43014464774144
H45A31813946708747
H45B46094061661747
H45C26364067643347
H4821945637997827
H4922051771057526
H50-8424603990525
H5144324270923729
H5259164910962326
H53494250261066034
H54291544521092744
H55258339831004041
H56A10213870822440
H56B12183881892140
H56C26254097851840
H57A-27794680863835
H57B-24004235891835
H57C-24834289822235
H58A32695202854620
H58B37265581897020
H59A3136225848534
H59B17846188897034
H59C1115907901634
H60A35725703777036
H60B38066075822536
H60C23526099773236
H63-3247399633726
H64-7713758-29430
H65592314419825
H66-4823256361732
H67-6336319822130
H68-49443393-73631
H69-26012868-94335
H70-25362361-9537
H71A-12402107164240
H71B-1867222399540
H71C-29572367154840
H72A23462977122143
H72B1927252099543
H72C22892600167543
H73A-40753237153627
H73B-49383630122927
H74A-31684406207752
H74B-45074299156852
H74C-25054287143852
H75A-43943424252356
H75B-56823761226156
H75C-42303898271756
H78-20052724499326
H79-393187555828
H809323758488822
H81-44374070421537
H82-57513417459235
H83-47973319564844
H84-28263907591949
H85-25664373502154
H86A-9164468318646
H86B-11104465388346
H86C-25384253348046
H87A28293652358648
H87B24994087390148
H87C25154059320248
H88A-32343139355624
H88B-36572769399524
H89A-3932098350342
H89B-17622161401142
H89C-472429400942
H90A-36072641277441
H90B-38952278323841
H90C-24522234275041
H91A78216560661861
H91B62696828686561
H91C63356341698261
H93A77096789836662
H93B62896480811462
H93C61756964797362
H94A67473372683373
H94B47863282697673
H94C62062941712373
H96A80123519833879
H96B87923521769379
H96C82823093799579
H97A15905237279873
H97B20624929332273
H97C13464749271773
H97D53554885277873
H97E36184644291173
H97F38545112312573
H99A31324974179295
H99B51384999192195
H99C39485391204495
H99D16725185166895
H99E9905200232695
H99F13494764201995

 

Table 8 Atomic Occupancy for mo_B0437_0m.
AtomOccupancy AtomOccupancy AtomOccupancy
O9A0.614(11) O9B0.386(11) C97A0.614(11)
H97A0.614(11) H97B0.614(11) H97C0.614(11)
C97B0.386(11) H97D0.386(11) H97E0.386(11)
H97F0.386(11) C98A0.614(11) C98B0.386(11)
C99A0.614(11) H99A0.614(11) H99B0.614(11)
H99C0.614(11) C99B0.386(11) H99D0.386(11)
H99E0.386(11) H99F0.386(11)   

Experimental

Single crystals of C33H50Cl2Fe2N2O3Si2Zn2 [mo_B0437_0m] were []. A suitable crystal was selected and [] on a Bruker D8 Venture diffractometer. The crystal was kept at 100.0 K during data collection. Using Olex2 [1], the structure was solved with the ShelXT [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_B0437_0m]

Crystal Data for C33H50Cl2Fe2N2O3Si2Zn2 (=892.27 g/mol): monoclinic, space group P21 (no. 4), a = 7.841(2) Å, b = 32.342(9) Å, c = 22.860(6) Å, β = 90.347(3)°, = 5797(3) Å3, Z = 6, T = 100.0 K, μ(MoKα) = 2.197 mm-1, Dcalc = 1.534 g/cm3, 166247 reflections measured (4.364° ≤ 2Θ ≤ 57.59°), 29896 unique (Rint = 0.0595, Rsigma = 0.0460) which were used in all calculations. The final R1 was 0.0417 (I > 2σ(I)) and wR2 was 0.0872 (all data).

Refinement model description

Number of restraints - 1, number of constraints - unknown.

Details:

1. Twinned data refinement
Scales: 0.775(1) 0.225(1)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C99A) = Uanis(C99B)
Uanis(C97B) = Uanis(C97A)
Uanis(O9B) = Uanis(O9A)
Uanis(C98B) = Uanis(C98A)
4. Others
Sof(O9B)=Sof(C97B)=Sof(H97D)=Sof(H97E)=Sof(H97F)=Sof(C98B)=Sof(C99B)=
Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(1)
Sof(O9A)=Sof(C97A)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C98A)=Sof(C99A)=
Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
C13(H13A,H13B), C28(H28A,H28B), C43(H43A,H43B), C58(H58A,H58B), C73(H73A,
H73B), C88(H88A,H88B)
5.b Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18),
C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C33(H33),
C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
C70(H70), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
C85(H85)
5.c Idealised Me refined as rotating group:
C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
H15C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
H30B,H30C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
C45(H45A,H45B,H45C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,
H59C), C60(H60A,H60B,H60C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,
H74B,H74C), C75(H75A,H75B,H75C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,
H93C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C97A(H97A,H97B,H97C),
C97B(H97D,H97E,H97F), C99A(H99A,H99B,H99C), C99B(H99D,H99E,H99F)

This report has been created with Olex2, compiled on 2016.11.07 svn.r3352 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.