mo_B0381_0m

Table 1 Crystal data and structure refinement for mo_B0381_0m.
Identification code mo_B0381_0m
Empirical formula C79H190Br16N12O29Zn18
Formula weight 4227.64
Temperature/K 100.03
Crystal system monoclinic
Space group Pn
a/Å 12.4905(6)
b/Å 27.4811(12)
c/Å 21.4644(12)
α/° 90
β/° 92.663(2)
γ/° 90
Volume/Å3 7359.8(6)
Z 2
ρcalcg/cm3 1.908
μ/mm‑1 7.274
F(000) 4160.0
Crystal size/mm3 0.46 × 0.2 × 0.15
Radiation MoKα (λ = 0.71073)
2Θ range for data collection/° 4.078 to 52
Index ranges -15 ≤ h ≤ 15, -33 ≤ k ≤ 33, -26 ≤ l ≤ 25
Reflections collected 107059
Independent reflections 28173 [Rint = 0.0529, Rsigma = 0.0507]
Data/restraints/parameters 28173/49/1421
Goodness-of-fit on F2 1.083
Final R indexes [I>=2σ (I)] R1 = 0.0479, wR2 = 0.1259
Final R indexes [all data] R1 = 0.0570, wR2 = 0.1380
Largest diff. peak/hole / e Å-3 1.65/-1.82
Flack parameter0.5

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mo_B0381_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Br23703.9(14)3995.6(7)6379.1(10)54.0(5)
Br33885.2(12)5414.4(6)7022.8(8)43.0(4)
Br48902.7(12)4231.6(6)7164.7(9)46.8(4)
Br58555.9(13)6458.1(6)7535.2(8)44.1(4)
Br66768.3(13)5326.4(7)8128.0(7)44.3(4)
Br78811.2(13)6817.7(5)4192.9(8)40.2(4)
Br84687.4(12)6055.1(5)5230.4(7)35.6(3)
Zn16761.1(11)5122.6(5)6238.9(7)21.0(3)
Zn27078.1(13)4052.5(6)6835(1)39.7(5)
Zn37117.7(14)3557.9(6)5414.4(11)44.4(5)
Zn45829.0(12)4611.4(5)5068.1(8)25.4(3)
Zn59055.0(12)5389.2(5)5971.6(7)23.3(3)
Zn68359.3(13)6341.2(5)5079.8(8)28.2(4)
Zn76168.3(13)6250.4(5)5935.1(8)28.2(3)
Zn87523.1(13)5771.2(6)7300.2(8)31.7(4)
Zn94627.8(12)4717.8(6)6552.2(8)31.8(4)
O16160(8)4635(3)6912(5)30(2)
O26775(9)3505(4)6282(7)49(3)
O35970(8)3909(3)4979(6)37(2)
O45273(7)4969(3)5796(4)22.2(18)
O58200(7)5306(3)6735(4)24.9(19)
O69474(7)5983(3)5560(5)29(2)
O77377(8)6625(3)5661(5)33(2)
O86318(7)5787(3)6648(4)24.3(19)
O97302(7)4498(3)5847(5)25(2)
O108361(8)4005(3)5341(5)34(2)
O118917(8)4757(3)5541(5)28(2)
O126707(8)5121(3)4697(4)28(2)
O137278(7)5558(3)5545(4)22.3(19)
O147552(8)5820(3)4604(5)29(2)
N16544(13)3611(6)7591(9)64(5)
N24451(11)4571(5)4451(7)39(3)
N310654(9)5367(4)6349(7)33(3)
N45710(11)6882(5)6419(7)42(3)
C15689(16)3854(8)7911(11)69(6)
C27413(18)3489(12)8063(13)110(13)
C36112(18)3181(8)7201(13)84(8)
C46716(19)3064(7)6632(13)73(7)
C56020(20)2702(8)6290(16)106(11)
C67810(20)2849(8)6721(14)92(9)
C73529(13)4817(6)4683(8)40(4)
C84685(19)4758(8)3828(9)92(10)
C94233(14)4041(6)4433(11)64(6)
C105256(15)3716(8)4492(13)82(9)
C115880(20)3699(12)3880(13)144(18)
C124870(19)3224(7)4722(19)126(15)
C1311235(12)4919(6)6155(9)44(4)
C1410690(13)5381(7)7024(8)47(4)
C1511151(13)5808(6)6083(9)43(4)
C1610623(12)5984(5)5483(9)39(4)
C1710861(16)5706(7)4941(9)54(5)
C1810950(16)6523(7)5407(11)71(7)
C195501(14)6801(6)7084(8)45(4)
C204757(16)7118(7)6116(12)66(6)
C216691(14)7194(5)6385(8)40(4)
C227302(14)7131(5)5798(8)39(4)
C238431(15)7338(6)5916(8)45(4)
C246778(17)7392(6)5231(9)56(5)
C258206(10)4423(5)5567(7)25(3)
C267166(10)5495(4)4940(6)21(3)
Br1B7928(3)2879.1(12)4878(2)58.7(9)
Br1A7681(10)2823(4)5033(8)58.7(9)
Br9921.6(12)8187.6(5)5973.1(7)35.1(3)
Br101154.4(13)8417.7(6)2597.9(8)45.0(4)
Br112889.0(12)9535.3(6)1941.4(7)36.8(3)
Br126037.7(12)10901.2(6)3605.0(8)38.8(3)
Br135816.0(11)9462.3(6)3013.8(7)35.3(3)
Br145078.0(11)8899.8(5)4871.6(7)33.9(3)
Br15829.4(11)10648.4(5)2847.4(7)33.0(3)
Br162002.7(16)12120.2(5)4977.1(9)48.2(4)
Zn102974.1(11)9793.9(5)3825.6(7)19.1(3)
Zn113571.9(12)8680.5(5)4196.4(8)27.1(3)
Zn121380.5(12)8633.0(5)5064.8(7)25.2(3)
Zn13676.8(11)9552.6(5)4114.5(7)20.9(3)
Zn142661.4(12)10839.3(5)3143.7(8)26.2(3)
Zn152673.5(13)11391.6(5)4531.9(8)28.4(3)
Zn163929.0(12)10344.6(5)4961.1(7)22.8(3)
Zn175105.6(12)10175.4(6)3468.7(8)28.0(3)
Zn182188.0(12)9108.0(6)2804.4(7)28.4(3)
O153427(7)9112(3)3454(4)22.0(18)
O162371(7)8329(3)4508(5)27(2)
O17277(8)8966(3)4553(4)25.2(19)
O181518(7)9596(3)3355(4)21.1(18)
O193573(6)10248(3)3125(4)23.0(19)
O202990(8)11407(3)3648(4)29(2)
O213813(8)11045(3)5020(5)31(2)
O224465(7)9962(3)4257(4)26(2)
O232186(8)9171(3)5514(4)26(2)
O243036(7)9861(3)5369(4)23.9(19)
O252484(7)9392(3)4555(4)19.7(18)
O262423(7)10439(3)4172(4)22.1(18)
O27827(7)10204(3)4497(4)21.8(18)
O281395(7)10955(3)4652(5)26(2)
N74016(11)8019(5)3759(7)43(3)
N8-938(9)9561(4)3739(6)26(2)
N95279(10)10416(4)5587(6)31(3)
N103161(11)11249(4)2360(6)38(3)
C394274(14)8077(6)3103(8)46(4)
C404965(13)7800(6)4095(10)59(5)
C413038(13)7718(5)3833(8)39(3)
C422436(14)7805(5)4394(7)35(3)
C431310(15)7615(6)4285(8)46(4)
C442941(15)7560(5)4971(8)47(4)
C45-1513(11)10008(5)3914(8)36(3)
C46-982(12)9533(5)3044(8)34(3)
C47-1376(12)9116(5)3980(8)38(4)
C48-842(11)8948(5)4628(7)30(3)
C49-1116(16)9303(8)5190(8)55(5)
C50-1254(13)8440(6)4748(11)53(5)
C515025(13)10280(7)6221(8)44(4)
C526218(11)10117(6)5411(8)41(4)
C535541(13)10940(5)5489(9)42(4)
C544614(15)11274(6)5412(8)46(4)
C554200(20)11448(9)5997(11)80(8)
C565026(18)11724(6)5047(11)66(6)
C572327(16)11363(7)1873(8)51(4)
C584050(16)11002(7)2055(8)49(4)
C593569(15)11694(6)2668(7)44(4)
C603010(13)11835(5)3260(7)38(4)
C611852(17)12021(6)3138(8)52(5)
C623697(17)12223(6)3594(9)53(5)
C632569(10)9475(5)5150(6)24(3)
C641526(10)10516(4)4430(6)20(2)
N122920(11)8946(4)6745(6)34(3)
C712634(13)8616(5)7249(8)37(3)
C723337(13)8642(6)7823(7)38(3)
C732720(16)9473(6)6867(8)47(4)
C741550(20)9577(8)6885(11)72(7)
C754035(14)8891(6)6534(8)41(4)
C764271(16)8367(7)6381(8)50(4)
N11-53(13)11222(6)5538(7)54(4)
C65-951(17)10976(10)5309(12)95(7)
C66-1314(19)11355(10)4686(12)93(8)
C67-120(40)11648(12)5859(19)170(20)
C68-710(30)11649(9)6442(15)132(15)
C69433(16)10779(11)6029(10)85(8)
C701620(20)10949(15)6285(12)127(13)
N66973(11)6024(5)3367(6)38(3)
C337275(16)6386(6)2856(9)48(4)
C346510(20)6360(9)2293(10)75(7)
C357320(20)5510(7)3218(10)65(6)
C368490(20)5433(7)3298(15)93(10)
C375832(15)6054(8)3529(9)59(5)
C385400(20)6493(12)3722(13)110(11)
N510005(15)3674(6)4570(9)66(5)
C2710372(19)3245(7)4240(11)67(6)
C2811450(20)3334(8)3912(13)90(9)
C2910780(20)3866(11)5057(13)96(8)
C3010900(30)3511(13)5554(19)129(13)
C319790(20)4097(11)4174(13)101(9)
C328850(30)3972(15)3690(20)153(15)
O293171(11)7371(7)7672(12)125(9)
C772270(13)7251(6)7602(11)60(5)
C781441(17)7532(7)7957(17)117(13)
C791960(20)6870(15)7238(18)160(20)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for mo_B0381_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Br238.9(9)50.7(9)72.6(13)18.1(9)4.7(8)-12.6(7)
Br321.5(7)69.7(10)37.9(9)-5.0(7)2.8(6)11.1(6)
Br425.6(7)57.8(9)56.4(11)29.3(8)-3.2(7)9.4(6)
Br539.0(8)51.3(9)40.4(9)-10.0(7)-16.0(7)2.8(7)
Br634.2(8)76.9(11)21.5(8)0.7(7)-0.9(6)7.2(7)
Br747.6(9)36.3(7)35.7(9)11.2(6)-8.7(7)-17.3(6)
Br832.6(8)32.6(7)39.6(9)0.5(6)-18.4(6)4.1(5)
Zn116.9(7)24.6(7)21.4(8)3.6(5)-0.8(5)3.4(5)
Zn224.1(8)39.5(9)55.8(12)27.0(8)5.9(7)4.7(7)
Zn329.6(9)22.9(8)81.5(15)1.4(8)11.1(9)-2.5(6)
Zn424.5(8)24.0(7)27.7(9)-1.2(6)1.4(6)-5.5(6)
Zn518.4(7)23.7(7)27.8(9)3.3(6)0.5(6)0.3(5)
Zn632.4(9)22.3(7)29.0(9)3.9(6)-8.1(7)-5.7(6)
Zn727.1(8)25.5(7)30.9(9)-1.6(6)-10.9(6)3.8(6)
Zn825.2(8)48.6(9)20.6(8)-5.4(7)-6.6(6)7.1(7)
Zn917.0(7)46.3(9)32.4(9)9.6(7)3.0(6)1.3(6)
O122(5)38(5)31(6)11(4)0(4)6(4)
O239(6)27(5)83(9)17(5)24(6)-1(4)
O332(6)24(5)54(7)-8(4)0(5)-1(4)
O417(4)23(4)27(5)0(3)0(4)2(3)
O513(4)36(5)26(5)2(4)2(3)5(3)
O615(5)24(4)46(6)9(4)-10(4)-3(3)
O739(6)15(4)43(6)-2(4)-6(4)-2(4)
O827(5)31(5)16(5)1(3)2(4)9(4)
O919(5)25(4)31(5)3(4)9(4)-3(3)
O1023(5)19(4)60(7)-11(4)9(5)0(3)
O1125(5)28(5)31(6)2(4)10(4)-3(4)
O1232(5)31(5)21(5)-4(4)2(4)-6(4)
O1327(5)17(4)22(5)2(3)-4(4)0(3)
O1434(6)28(5)26(6)4(4)-6(4)-12(4)
N144(9)63(10)85(13)47(9)15(8)6(7)
N229(7)39(7)49(9)-4(6)-4(6)-10(5)
N313(6)35(6)50(8)14(5)-4(5)-3(4)
N435(7)36(7)53(9)-18(6)-20(6)20(5)
C145(11)95(15)66(14)52(12)7(9)4(10)
C256(13)170(30)100(20)110(20)33(13)41(15)
C361(13)70(14)120(20)59(15)40(14)-5(11)
C476(14)37(9)108(19)34(11)20(13)6(9)
C5130(20)33(11)160(30)10(13)50(20)-30(12)
C6100(19)61(13)120(20)49(14)33(16)23(13)
C731(9)44(8)43(10)-6(7)-20(7)7(6)
C881(16)170(30)17(10)27(12)-20(9)-76(17)
C931(9)51(10)111(18)-32(11)-11(10)-17(7)
C1032(9)65(12)140(20)-73(14)-27(12)0(8)
C1171(16)260(40)100(20)-130(30)-52(16)80(20)
C1249(12)35(11)290(50)-26(17)-43(19)-1(9)
C1322(8)47(9)63(12)-3(8)4(7)14(6)
C1418(7)79(12)43(10)13(8)-14(7)2(7)
C1525(8)39(8)63(12)8(7)-16(7)-3(6)
C1623(7)38(8)55(11)12(7)-8(7)-14(6)
C1746(11)66(11)50(12)24(9)18(9)11(8)
C1847(11)74(13)88(16)54(12)-37(10)-33(9)
C1942(9)51(9)43(10)-12(7)-1(7)10(7)
C2048(11)43(10)104(18)-16(10)-32(11)25(8)
C2157(10)22(6)39(9)-9(6)-18(7)3(6)
C2248(9)25(7)44(10)2(6)-18(7)3(6)
C2361(11)36(8)35(9)-8(6)-16(7)-9(7)
C2477(13)31(8)58(12)10(7)-27(10)3(8)
C2516(6)26(6)33(8)-3(5)5(5)4(5)
C2621(7)17(5)24(7)3(5)3(5)-3(4)
Br1B36.1(18)27.0(12)115(3)-14.1(14)27.5(14)-4.6(11)
Br1A36.1(18)27.0(12)115(3)-14.1(14)27.5(14)-4.6(11)
Br944.3(8)30.1(7)30.1(8)8.2(5)-6.3(6)-14.2(6)
Br1036.5(8)48.6(9)48.2(10)-17.0(7)-17.2(7)1.6(6)
Br1127.9(7)63.4(9)18.6(7)-1.7(6)-3.3(5)9.1(6)
Br1230.2(8)47.7(8)38.5(9)-1.2(6)1.6(6)-10.2(6)
Br1315.9(6)50.1(8)40.1(9)-0.1(6)2.9(5)5.9(5)
Br1427.2(7)36.9(7)35.9(8)3.4(6)-16.3(6)0.6(5)
Br1521.1(6)42.0(7)35.4(8)16.2(6)-4.8(5)2.6(5)
Br1665.8(11)29.2(7)49.6(10)-4.7(6)2.3(8)2.8(7)
Zn1013.0(6)26.5(7)17.6(7)2.7(5)-2.3(5)0.3(5)
Zn1123.5(8)30.0(7)26.9(9)3.1(6)-10.9(6)-0.3(6)
Zn1226.7(8)24.8(7)23.1(8)4.2(6)-9.2(6)-5.3(6)
Zn1315.5(7)25.3(7)21.7(8)2.8(5)-0.4(5)-0.9(5)
Zn1421.2(7)31.7(8)25.6(8)8.7(6)0.1(6)-0.4(6)
Zn1531.1(9)26.6(7)27.3(8)5.4(6)-0.8(6)-4.3(6)
Zn1620.3(7)25.9(7)21.8(8)3.2(5)-2.9(6)-6.5(5)
Zn1714.6(7)43.2(9)26.0(8)2.8(6)0.1(6)-0.8(6)
Zn1820.3(7)42.3(8)21.7(8)-6.3(6)-6.9(6)5.8(6)
O1512(4)35(5)18(5)1(3)-11(3)4(3)
O1627(5)17(4)35(6)-2(4)-8(4)0(3)
O1729(5)25(4)21(5)3(3)-2(4)-4(3)
O1817(4)26(4)20(5)6(3)-3(3)0(3)
O1911(4)33(5)25(5)3(4)-1(3)0(3)
O2034(5)31(5)23(5)9(4)-3(4)-6(4)
O2127(5)25(4)42(6)0(4)-4(4)-11(4)
O2218(4)35(5)23(5)9(4)-9(4)-2(4)
O2336(6)28(5)14(5)3(3)-3(4)-13(4)
O2425(5)24(4)22(5)7(3)-3(4)-9(3)
O2526(5)15(4)18(5)1(3)-8(3)-4(3)
O2618(5)31(5)17(5)3(3)2(3)2(3)
O2714(4)30(4)22(5)2(3)2(3)-2(3)
O2829(5)16(4)33(5)4(3)11(4)1(3)
N732(7)35(7)60(9)-3(6)-8(6)6(5)
N823(6)25(5)31(7)1(4)-3(5)1(4)
N926(6)35(6)31(7)-8(5)0(5)-11(5)
N1049(8)36(6)27(7)8(5)3(5)-8(5)
C3934(8)56(10)48(11)-13(8)3(7)11(7)
C4040(10)48(10)86(15)-1(9)-27(9)23(7)
C4136(8)35(7)44(9)-6(6)-12(6)2(6)
C4255(10)17(6)31(8)-3(5)-15(7)-4(6)
C4367(12)37(8)32(9)-2(6)-12(8)-24(7)
C4482(13)22(7)37(9)-4(6)-11(8)13(7)
C4521(7)30(7)55(10)13(6)-6(6)-3(5)
C4627(8)34(7)40(9)1(6)-11(6)-4(5)
C4720(7)38(8)55(11)12(7)-5(6)-6(6)
C4819(7)41(7)31(8)21(6)-1(5)0(5)
C4944(11)92(14)30(10)10(9)8(8)16(9)
C5027(8)40(9)93(15)23(9)-4(8)-18(6)
C5130(8)67(10)33(9)1(7)-8(7)-16(7)
C5218(7)67(10)37(9)-8(7)-9(6)-8(7)
C5336(9)39(8)50(10)1(7)-18(7)-17(6)
C5455(11)49(9)34(9)-5(7)-14(7)-12(7)
C5589(17)90(16)57(14)-39(12)-30(12)40(13)
C5672(13)42(9)81(15)10(9)-33(11)-26(9)
C5768(12)52(10)32(9)16(7)4(8)-8(8)
C5863(11)61(10)23(8)10(7)17(7)-9(8)
C5957(10)48(9)26(8)13(6)-1(7)-19(8)
C6043(9)39(8)32(8)16(6)-2(6)-16(6)
C6188(14)33(8)35(9)17(7)-16(8)9(8)
C6278(13)33(8)48(11)9(7)6(9)-25(8)
C6316(6)29(6)26(8)-1(5)-9(5)2(5)
C6425(7)26(6)8(6)5(4)4(4)2(5)
N1234(7)38(7)30(7)2(5)-6(5)-3(5)
C7141(9)31(7)39(9)-1(6)-2(7)-11(6)
C7233(8)51(9)30(9)6(7)8(6)-1(6)
C7373(12)38(8)30(9)6(6)9(8)-13(8)
C7496(17)71(13)53(13)16(10)43(12)37(12)
C7542(9)50(9)30(9)-3(7)2(7)3(7)
C7654(11)66(11)30(9)7(8)6(7)16(8)
N1160(10)60(9)43(9)-17(7)29(7)-22(7)
C6567(15)105(19)120(20)-45(13)40(14)-3(12)
C6656(12)130(20)90(17)-58(14)-15(12)10(13)
C67280(50)110(20)150(30)-40(20)150(30)-100(30)
C68230(40)54(13)120(20)-26(14)120(20)-41(18)
C6949(11)160(20)51(13)16(14)-1(9)-3(13)
C7086(17)240(40)52(16)32(19)1(12)-70(20)
N642(8)53(8)20(7)2(5)-9(5)-9(6)
C3349(10)48(9)45(10)3(7)-8(8)-13(7)
C3484(16)96(16)44(12)27(11)-18(11)-45(13)
C35107(19)46(10)41(11)-6(8)4(11)-20(10)
C36130(20)33(10)130(20)5(11)70(20)14(11)
C3739(10)93(15)43(11)16(10)-17(8)-15(9)
C3890(20)170(30)72(19)-11(18)-19(15)70(20)
N563(11)59(10)80(13)-5(9)34(9)-17(8)
C2793(14)43(10)65(14)-7(9)11(11)-26(10)
C28116(19)59(12)102(19)-38(12)64(16)-10(12)
O2934(7)119(14)220(30)-83(16)27(11)-6(8)
C7735(9)42(9)104(17)17(9)22(9)2(7)
C7860(13)43(11)260(40)19(15)105(19)11(9)
C7965(16)240(40)180(40)-140(30)60(20)-70(20)

 

Table 4 Bond Lengths for mo_B0381_0m.
AtomAtomLength/Å AtomAtomLength/Å
Br2Zn92.317(2) Zn10O182.110(9)
Br3Zn92.373(2) Zn10O192.118(9)
Br4Zn22.406(2) Zn10O222.093(9)
Br5Zn82.329(2) Zn10O252.033(9)
Br6Zn82.387(2) Zn10O262.054(9)
Br7Zn62.399(2) Zn11O151.989(9)
Br8Zn72.395(2) Zn11O161.931(10)
Zn1Zn43.062(2) Zn11N72.132(13)
Zn1Zn53.038(2) Zn12O161.948(10)
Zn1Zn83.012(2) Zn12O171.950(9)
Zn1Zn92.993(2) Zn12O232.009(9)
Zn1O12.132(10) Zn13O171.943(9)
Zn1O42.091(9) Zn13O181.983(9)
Zn1O52.107(9) Zn13O252.447(9)
Zn1O82.110(9) Zn13O271.976(9)
Zn1O92.041(9) Zn13N82.137(12)
Zn1O132.039(9) Zn14O191.986(9)
Zn2O11.980(9) Zn14O201.933(10)
Zn2O21.943(13) Zn14N102.140(12)
Zn2O92.475(9) Zn15O201.956(10)
Zn2N12.157(15) Zn15O211.973(10)
Zn3O21.935(13) Zn15O282.024(9)
Zn3O31.933(11) Zn16O211.934(9)
Zn3O101.992(10) Zn16O221.982(10)
Zn3Br1B2.437(4) Zn16O241.966(8)
Zn3Br1A2.302(13) Zn16O262.485(9)
Zn4O31.949(9) Zn16N92.115(13)
Zn4O41.998(9) Zn17O192.029(8)
Zn4O92.449(10) Zn17O221.993(10)
Zn4O121.969(9) Zn18O152.034(8)
Zn4N22.125(14) Zn18O181.996(9)
Zn5O52.010(9) O16C421.463(15)
Zn5O61.939(9) O17C481.415(17)
Zn5O111.973(9) O20C601.441(16)
Zn5O132.407(9) O21C541.423(18)
Zn5N32.122(12) O23C631.254(17)
Zn6O61.958(9) O24C631.289(15)
Zn6O71.952(11) O25C631.298(16)
Zn6O142.004(9) O26C641.291(15)
Zn7O71.941(10) O27C641.236(15)
Zn7O81.994(9) O28C641.309(15)
Zn7N42.116(12) N7C391.47(2)
Zn8O51.979(9) N7C401.49(2)
Zn8O82.007(9) N7C411.49(2)
Zn9O12.043(10) N8C451.481(18)
Zn9O41.971(9) N8C461.49(2)
O2C41.43(2) N8C471.444(18)
O3C101.44(2) N9C511.46(2)
O6C161.453(18) N9C521.49(2)
O7C221.426(17) N9C531.495(18)
O9C251.320(16) N10C571.48(2)
O10C251.264(16) N10C581.48(2)
O11C251.281(16) N10C591.47(2)
O12C261.276(15) C41C421.47(2)
O13C261.311(16) C42C431.51(2)
O14C261.259(15) C42C441.52(2)
N1C11.46(3) C47C481.58(2)
N1C21.49(3) C48C491.60(2)
N1C31.53(3) C48C501.514(19)
N2C71.44(2) C53C541.48(2)
N2C81.48(2) C54C551.46(3)
N2C91.48(2) C54C561.56(3)
N3C131.498(19) C59C601.53(2)
N3C141.45(2) C60C611.54(3)
N3C151.489(19) C60C621.53(2)
N4C191.48(2) N12C711.47(2)
N4C201.48(2) N12C731.49(2)
N4C211.50(2) N12C751.49(2)
C3C41.50(4) C71C721.48(2)
C4C51.49(4) C73C741.49(3)
C4C61.50(3) C75C761.51(2)
C9C101.56(3) N11C651.38(3)
C10C111.56(4) N11C671.36(3)
C10C121.53(4) N11C691.70(3)
C15C161.50(2) C65C661.74(4)
C16C171.43(3) C67C681.49(4)
C16C181.55(2) C69C701.62(3)
C21C221.51(3) N6C331.54(2)
C22C231.53(2) N6C351.51(2)
C22C241.53(2) N6C371.48(2)
Br9Zn122.394(2) C33C341.51(3)
Br10Zn182.326(2) C35C361.48(4)
Br11Zn182.393(2) C37C381.39(3)
Br12Zn172.321(2) N5C271.46(3)
Br13Zn172.379(2) N5C291.48(3)
Br14Zn112.398(2) N5C311.46(3)
Br15Zn142.404(2) C27C281.57(3)
Br16Zn152.387(2) C29C301.45(4)
Zn10Zn133.037(2) C31C321.57(5)
Zn10Zn163.063(2) O29C771.18(2)
Zn10Zn172.994(2) C77C781.52(3)
Zn10Zn183.020(2) C77C791.35(3)
Zn10O152.124(9)    

 

Table 5 Bond Angles for mo_B0381_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
Zn5Zn1Zn4106.36(6) O15Zn10Zn1842.3(2)
Zn8Zn1Zn4170.82(7) O18Zn10Zn1340.5(2)
Zn8Zn1Zn574.48(6) O18Zn10Zn16143.5(3)
Zn9Zn1Zn472.86(6) O18Zn10Zn17136.5(3)
Zn9Zn1Zn5171.70(7) O18Zn10Zn1841.2(2)
Zn9Zn1Zn8107.66(7) O18Zn10O1580.3(3)
O1Zn1Zn497.8(3) O18Zn10O1997.9(3)
O1Zn1Zn5130.1(3) O19Zn10Zn13129.9(2)
O1Zn1Zn888.2(3) O19Zn10Zn1697.9(3)
O1Zn1Zn943.0(3) O19Zn10Zn1742.6(2)
O4Zn1Zn440.4(2) O19Zn10Zn1888.0(3)
O4Zn1Zn5142.1(3) O19Zn10O1598.2(4)
O4Zn1Zn8134.9(2) O22Zn10Zn13142.0(3)
O4Zn1Zn941.0(3) O22Zn10Zn1639.9(3)
O4Zn1O181.3(4) O22Zn10Zn1741.6(3)
O4Zn1O5175.8(4) O22Zn10Zn18135.4(3)
O4Zn1O896.8(3) O22Zn10O1596.6(3)
O5Zn1Zn4143.9(3) O22Zn10O18176.6(4)
O5Zn1Zn541.2(3) O22Zn10O1981.2(3)
O5Zn1Zn840.9(2) O25Zn10Zn1353.4(2)
O5Zn1Zn9136.3(3) O25Zn10Zn1677.1(2)
O5Zn1O197.3(4) O25Zn10Zn17133.7(2)
O5Zn1O879.4(4) O25Zn10Zn1896.9(2)
O8Zn1Zn4129.9(3) O25Zn10O1584.5(3)
O8Zn1Zn597.9(3) O25Zn10O1886.8(3)
O8Zn1Zn841.7(3) O25Zn10O19174.9(3)
O8Zn1Zn988.5(3) O25Zn10O2294.2(3)
O8Zn1O198.9(4) O25Zn10O2694.2(3)
O9Zn1Zn452.9(3) O26Zn10Zn1377.2(3)
O9Zn1Zn578.0(2) O26Zn10Zn1653.8(3)
O9Zn1Zn8135.3(3) O26Zn10Zn1796.1(3)
O9Zn1Zn995.5(2) O26Zn10Zn18134.3(3)
O9Zn1O183.3(4) O26Zn10O15175.9(3)
O9Zn1O487.0(4) O26Zn10O1895.8(3)
O9Zn1O596.8(4) O26Zn10O1983.3(3)
O9Zn1O8175.8(4) O26Zn10O2287.4(4)
O13Zn1Zn477.9(3) O15Zn11Br14112.0(3)
O13Zn1Zn552.2(3) O15Zn11N799.9(5)
O13Zn1Zn896.0(2) O16Zn11Br14121.1(3)
O13Zn1Zn9134.2(3) O16Zn11O15122.2(4)
O13Zn1O1175.7(4) O16Zn11N787.0(5)
O13Zn1O495.2(4) N7Zn11Br14105.5(4)
O13Zn1O586.4(4) O16Zn12Br9117.6(3)
O13Zn1O883.9(3) O16Zn12O17108.0(4)
O13Zn1O994.1(4) O16Zn12O23107.0(4)
Br4Zn2O990.4(2) O17Zn12Br9120.6(3)
O1Zn2Br4110.8(3) O17Zn12O23104.5(4)
O1Zn2O976.2(4) O23Zn12Br996.8(3)
O1Zn2N1101.1(5) O17Zn13Zn10123.1(3)
O2Zn2Br4119.6(3) O17Zn13O18127.3(4)
O2Zn2O1125.4(5) O17Zn13O2585.2(3)
O2Zn2O983.4(4) O17Zn13O27124.9(4)
O2Zn2N188.0(7) O17Zn13N886.1(4)
N1Zn2Br4102.5(5) O18Zn13Zn1043.7(3)
N1Zn2O9166.9(6) O18Zn13O2579.2(3)
O2Zn3O10109.3(5) O18Zn13N8102.5(4)
O2Zn3Br1B120.8(3) O25Zn13Zn1041.8(2)
O2Zn3Br1A111.2(5) O27Zn13Zn1079.3(3)
O3Zn3O2108.1(5) O27Zn13O18104.1(4)
O3Zn3O10102.6(4) O27Zn13O2586.3(3)
O3Zn3Br1B117.9(3) O27Zn13N8102.5(4)
O3Zn3Br1A119.9(6) N8Zn13Zn10143.6(3)
O10Zn3Br1B95.3(3) N8Zn13O25170.2(3)
O10Zn3Br1A105.1(4) O19Zn14Br15110.8(3)
O3Zn4Zn1120.2(4) O19Zn14N10103.0(5)
O3Zn4O4127.0(4) O20Zn14Br15119.9(3)
O3Zn4O982.7(4) O20Zn14O19124.4(4)
O3Zn4O12127.6(4) O20Zn14N1087.4(4)
O3Zn4N287.8(5) N10Zn14Br15102.4(4)
O4Zn4Zn142.7(2) O20Zn15Br16117.4(3)
O4Zn4O978.8(3) O20Zn15O21110.6(4)
O4Zn4N2102.2(5) O20Zn15O28109.4(4)
O9Zn4Zn141.6(2) O21Zn15Br16116.8(3)
O12Zn4Zn178.9(3) O21Zn15O28101.5(4)
O12Zn4O4100.8(4) O28Zn15Br1698.8(3)
O12Zn4O987.2(3) O21Zn16Zn10121.1(3)
O12Zn4N2103.6(5) O21Zn16O22127.3(4)
N2Zn4Zn1143.3(4) O21Zn16O24126.7(4)
N2Zn4O9168.6(4) O21Zn16O2683.4(4)
O5Zn5Zn143.7(3) O21Zn16N985.8(4)
O5Zn5O1379.4(3) O22Zn16Zn1042.6(3)
O5Zn5N3102.2(5) O22Zn16O2678.9(3)
O6Zn5Zn1124.4(3) O22Zn16N9104.2(4)
O6Zn5O5129.2(4) O24Zn16Zn1079.2(3)
O6Zn5O11123.2(4) O24Zn16O22101.6(4)
O6Zn5O1385.9(3) O24Zn16O2687.0(3)
O6Zn5N385.9(4) O24Zn16N9103.4(4)
O11Zn5Zn179.3(3) O26Zn16Zn1041.8(2)
O11Zn5O5104.1(4) N9Zn16Zn10145.1(3)
O11Zn5O1386.2(4) N9Zn16O26168.1(4)
O11Zn5N3102.3(5) Br12Zn17Br13124.41(8)
O13Zn5Zn142.0(2) Br12Zn17Zn10135.68(8)
N3Zn5Zn1143.2(4) Br13Zn17Zn1099.76(7)
N3Zn5O13170.5(4) O19Zn17Br12114.9(3)
O6Zn6Br7120.3(3) O19Zn17Br13107.2(3)
O6Zn6O14103.7(4) O19Zn17Zn1045.0(2)
O7Zn6Br7117.8(3) O22Zn17Br12111.4(3)
O7Zn6O6108.5(4) O22Zn17Br13106.2(3)
O7Zn6O14107.1(4) O22Zn17Zn1044.2(3)
O14Zn6Br796.7(3) O22Zn17O1985.9(4)
O7Zn7Br8121.0(3) Br10Zn18Br11118.19(9)
O7Zn7O8121.7(4) Br10Zn18Zn10143.73(9)
O7Zn7N486.9(5) Br11Zn18Zn1097.89(7)
O8Zn7Br8112.6(3) O15Zn18Br10122.2(3)
O8Zn7N499.5(5) O15Zn18Br11103.5(3)
N4Zn7Br8106.0(3) O15Zn18Zn1044.6(2)
Br5Zn8Br6119.20(9) O18Zn18Br10114.6(3)
Br5Zn8Zn1142.76(9) O18Zn18Br11107.9(3)
Br6Zn8Zn197.94(8) O18Zn18Zn1044.1(2)
O5Zn8Br5114.1(3) O18Zn18O1585.2(4)
O5Zn8Br6108.7(3) Zn11O15Zn10103.9(4)
O5Zn8Zn144.2(3) Zn11O15Zn18125.7(4)
O5Zn8O885.1(4) Zn18O15Zn1093.2(3)
O8Zn8Br5121.6(3) Zn11O16Zn12121.6(4)
O8Zn8Br6102.7(3) C42O16Zn11112.6(9)
O8Zn8Zn144.4(2) C42O16Zn12124.5(9)
Br2Zn9Br3123.89(9) Zn13O17Zn12118.1(5)
Br2Zn9Zn1136.41(9) C48O17Zn12126.6(8)
Br3Zn9Zn199.53(8) C48O17Zn13111.2(7)
O1Zn9Br2114.6(3) Zn13O18Zn1095.7(4)
O1Zn9Br3107.9(3) Zn13O18Zn18134.4(4)
O1Zn9Zn145.4(3) Zn18O18Zn1094.7(4)
O4Zn9Br2112.8(3) Zn14O19Zn10104.2(4)
O4Zn9Br3104.5(3) Zn14O19Zn17127.2(5)
O4Zn9Zn144.1(3) Zn17O19Zn1092.4(4)
O4Zn9O186.5(4) Zn14O20Zn15118.6(4)
Zn2O1Zn1103.2(4) C60O20Zn14110.1(8)
Zn2O1Zn9126.5(5) C60O20Zn15126.1(9)
Zn9O1Zn191.5(4) Zn16O21Zn15120.0(5)
Zn3O2Zn2119.0(5) C54O21Zn15124.7(9)
C4O2Zn2110.4(14) C54O21Zn16115.2(10)
C4O2Zn3126.0(13) Zn16O22Zn1097.4(4)
Zn3O3Zn4121.0(5) Zn16O22Zn17130.9(5)
C10O3Zn3125.9(10) Zn17O22Zn1094.2(4)
C10O3Zn4112.3(11) C63O23Zn12112.9(8)
Zn4O4Zn197.0(4) C63O24Zn16130.5(9)
Zn9O4Zn194.9(4) Zn10O25Zn1384.8(3)
Zn9O4Zn4129.9(4) C63O25Zn10130.4(8)
Zn5O5Zn195.1(4) C63O25Zn13112.3(8)
Zn8O5Zn194.9(4) Zn10O26Zn1684.3(3)
Zn8O5Zn5133.2(5) C64O26Zn10127.5(8)
Zn5O6Zn6117.6(4) C64O26Zn16111.7(8)
C16O6Zn5110.0(8) C64O27Zn13129.3(8)
C16O6Zn6128.4(9) C64O28Zn15112.8(8)
Zn7O7Zn6120.2(4) C39N7Zn11113.7(10)
C22O7Zn6124.8(10) C39N7C40107.7(14)
C22O7Zn7113.3(10) C39N7C41112.4(13)
Zn7O8Zn1104.5(4) C40N7Zn11110.4(11)
Zn7O8Zn8126.1(5) C40N7C41111.3(13)
Zn8O8Zn194.0(4) C41N7Zn11101.2(9)
Zn1O9Zn290.6(4) C45N8Zn13111.9(8)
Zn1O9Zn485.5(3) C45N8C46107.5(11)
Zn4O9Zn2122.5(4) C46N8Zn13111.6(9)
C25O9Zn1128.7(8) C47N8Zn13102.9(9)
C25O9Zn2116.5(8) C47N8C45114.5(12)
C25O9Zn4109.9(8) C47N8C46108.5(12)
C25O10Zn3113.3(8) C51N9Zn16111.6(9)
C25O11Zn5131.0(9) C51N9C52107.6(13)
C26O12Zn4130.9(9) C51N9C53115.9(13)
Zn1O13Zn585.8(3) C52N9Zn16113.6(9)
C26O13Zn1128.5(7) C52N9C53108.3(12)
C26O13Zn5113.9(8) C53N9Zn16100.0(9)
C26O14Zn6114.4(9) C57N10Zn14116.5(10)
C1N1Zn2110.8(11) C57N10C58107.7(14)
C1N1C2108(2) C58N10Zn14111.1(9)
C1N1C3111.3(17) C59N10Zn14101.1(9)
C2N1Zn2113.4(12) C59N10C57111.1(13)
C2N1C3115.2(19) C59N10C58109.2(14)
C3N1Zn297.9(12) C42C41N7116.7(13)
C7N2Zn4113.4(10) O16C42C41109.4(12)
C7N2C8110.2(16) O16C42C43107.9(13)
C7N2C9108.7(13) O16C42C44109.0(11)
C8N2Zn4111.0(11) C41C42C43108.9(13)
C8N2C9111.3(15) C41C42C44112.7(14)
C9N2Zn4102.1(11) C43C42C44108.8(13)
C13N3Zn5112.1(10) N8C47C48114.2(12)
C14N3Zn5111.5(9) O17C48C47105.5(11)
C14N3C13108.0(13) O17C48C49108.1(13)
C14N3C15111.6(13) O17C48C50113.4(12)
C15N3Zn5103.4(9) C47C48C49112.8(12)
C15N3C13110.3(13) C50C48C47106.7(13)
C19N4Zn7114.4(10) C50C48C49110.3(14)
C19N4C20108.5(15) C54C53N9116.0(13)
C19N4C21108.4(12) O21C54C53108.4(13)
C20N4Zn7111.9(11) O21C54C55112.8(17)
C20N4C21111.7(14) O21C54C56107.1(13)
C21N4Zn7101.8(9) C53C54C56105.8(16)
C4C3N1115.6(16) C55C54C53114.3(16)
O2C4C3106.6(16) C55C54C56108.0(18)
O2C4C5110(2) N10C59C60115.0(13)
O2C4C6109.4(17) O20C60C59107.2(13)
C5C4C3104(2) O20C60C61109.1(12)
C5C4C6108(2) O20C60C62108.8(12)
C6C4C3118(2) C59C60C61113.8(14)
N2C9C10114.3(14) C62C60C59107.3(13)
O3C10C9109.0(14) C62C60C61110.5(15)
O3C10C11107.5(17) O23C63O24120.1(12)
O3C10C12107(2) O23C63O25118.6(11)
C9C10C11113(2) O24C63O25121.3(12)
C12C10C9105.3(17) O26C64O28115.6(11)
C12C10C11115(2) O27C64O26124.7(11)
N3C15C16114.7(13) O27C64O28119.6(11)
O6C16C15107.5(13) C71N12C73114.9(13)
O6C16C18106.3(14) C71N12C75115.0(13)
C15C16C18107.0(14) C75N12C73108.5(13)
C17C16O6109.5(14) N12C71C72115.3(13)
C17C16C15115.2(15) C74C73N12111.3(15)
C17C16C18111.0(17) N12C75C76111.0(14)
N4C21C22114.8(12) C65N11C6997.5(16)
O7C22C21108.9(13) C67N11C65122(3)
O7C22C23109.2(13) C67N11C69109(3)
O7C22C24108.7(13) N11C65C6699(2)
C21C22C23108.4(13) N11C67C68118(2)
C21C22C24113.2(15) C70C69N11107(2)
C23C22C24108.3(14) C35N6C33111.8(14)
O10C25O9117.8(11) C37N6C33113.6(14)
O10C25O11121.0(12) C37N6C35112.7(15)
O11C25O9121.2(11) C34C33N6111.8(14)
O12C26O13122.5(11) C36C35N6113.3(16)
O14C26O12120.9(12) C38C37N6120(2)
O14C26O13116.5(11) C27N5C29115(2)
Zn13Zn10Zn16106.39(6) C31N5C27115(2)
Zn17Zn10Zn13171.32(6) C31N5C29103.0(17)
Zn17Zn10Zn1673.30(5) N5C27C28112.8(15)
Zn17Zn10Zn18107.21(6) C30C29N5109(3)
Zn18Zn10Zn1374.54(5) N5C31C32109(3)
Zn18Zn10Zn16170.84(7) O29C77C78118(2)
O15Zn10Zn1398.9(2) O29C77C79123(2)
O15Zn10Zn16129.4(2) C79C77C78120(2)
O15Zn10Zn1787.5(2)     

 

Table 6 Torsion Angles for mo_B0381_0m.
ABCDAngle/˚ ABCDAngle/˚
Zn1O9C25O10-178.0(9) Zn12O17C48C47-160.6(9)
Zn1O9C25O114(2) Zn12O17C48C4978.5(13)
Zn1O13C26O12-1.7(18) Zn12O17C48C50-44.2(18)
Zn1O13C26O14179.5(8) Zn12O23C63O24174.6(9)
Zn2O2C4C342(2) Zn12O23C63O25-5.5(15)
Zn2O2C4C5153.7(17) Zn13O17C48C4742.9(12)
Zn2O2C4C6-87(2) Zn13O17C48C49-78.0(11)
Zn2O9C25O1067.5(15) Zn13O17C48C50159.3(12)
Zn2O9C25O11-110.5(12) Zn13O25C63O2376.3(12)
Zn2N1C3C434.6(19) Zn13O25C63O24-103.8(12)
Zn3O2C4C3-163.0(15) Zn13O27C64O26-13.1(18)
Zn3O2C4C5-51(2) Zn13O27C64O28169.7(8)
Zn3O2C4C668(3) Zn13N8C47C4829.0(15)
Zn3O3C10C9160.3(13) Zn14O20C60C59-40.9(13)
Zn3O3C10C11-77(2) Zn14O20C60C6182.7(13)
Zn3O3C10C1247(2) Zn14O20C60C62-156.7(12)
Zn3O10C25O94.0(17) Zn14N10C59C60-31.0(16)
Zn3O10C25O11-178.0(10) Zn15O20C60C59165.5(9)
Zn4O3C10C9-30(2) Zn15O20C60C61-70.9(15)
Zn4O3C10C1193.1(17) Zn15O20C60C6249.7(17)
Zn4O3C10C12-142.8(15) Zn15O21C54C53-157.4(11)
Zn4O9C25O10-77.4(13) Zn15O21C54C5575.0(18)
Zn4O9C25O11104.6(13) Zn15O21C54C56-44(2)
Zn4O12C26O1312.7(19) Zn15O28C64O26-0.7(14)
Zn4O12C26O14-168.5(9) Zn15O28C64O27176.8(9)
Zn4N2C9C10-33(2) Zn16O21C54C5320.4(17)
Zn5O6C16C15-43.7(14) Zn16O21C54C55-107.2(16)
Zn5O6C16C1782.1(13) Zn16O21C54C56134.1(13)
Zn5O6C16C18-158.0(12) Zn16O24C63O23167.8(9)
Zn5O11C25O911(2) Zn16O24C63O25-12.1(18)
Zn5O11C25O10-167.0(10) Zn16O26C64O27-101.7(12)
Zn5O13C26O12102.8(12) Zn16O26C64O2875.7(11)
Zn5O13C26O14-76.1(12) Zn16N9C53C5439.3(16)
Zn5N3C15C16-24.7(17) N7C41C42O1642.1(17)
Zn6O6C16C15159.8(10) N7C41C42C43159.8(13)
Zn6O6C16C17-74.4(15) N7C41C42C44-79.4(16)
Zn6O6C16C1845.5(18) N8C47C48O17-49.3(17)
Zn6O7C22C21-164.6(9) N8C47C48C4968.6(17)
Zn6O7C22C23-46.4(16) N8C47C48C50-170.2(14)
Zn6O7C22C2471.6(17) N9C53C54O21-42(2)
Zn6O14C26O12-174.3(10) N9C53C54C5585(2)
Zn6O14C26O134.6(15) N9C53C54C56-156.5(15)
Zn7O7C22C2130.4(14) N10C59C60O2049.9(17)
Zn7O7C22C23148.6(11) N10C59C60C61-70.7(18)
Zn7O7C22C24-93.5(15) N10C59C60C62166.7(14)
Zn7N4C21C2232.7(14) C39N7C41C42-153.8(13)
N1C3C4O2-53(3) C40N7C41C4285.3(17)
N1C3C4C5-170.0(19) C45N8C47C48-92.7(15)
N1C3C4C670(2) C46N8C47C48147.3(13)
N2C9C10O344(3) C51N9C53C54-80.7(18)
N2C9C10C11-76(2) C52N9C53C54158.3(14)
N2C9C10C12158(2) C57N10C59C6093.2(16)
N3C15C16O646.1(19) C58N10C59C60-148.2(14)
N3C15C16C17-76.3(19) C71N12C73C74-67.4(19)
N3C15C16C18159.8(16) C71N12C75C7651.7(18)
N4C21C22O7-43.5(16) C73N12C71C72-70.4(19)
N4C21C22C23-162.2(12) C73N12C75C76-178.0(14)
N4C21C22C2477.6(16) C75N12C71C7256.8(18)
C1N1C3C4150.6(18) C75N12C73C74162.3(15)
C2N1C3C4-86(2) C65N11C67C6859(6)
C7N2C9C10-153.5(19) C65N11C69C70171(2)
C8N2C9C1085(2) C67N11C65C6674(3)
C13N3C15C1695.4(17) C67N11C69C70-61(3)
C14N3C15C16-144.6(15) C69N11C65C66-167.6(15)
C19N4C21C22153.7(12) C69N11C67C68-53(5)
C20N4C21C22-86.9(17) C33N6C35C3673(2)
Zn10O25C63O23179.1(8) C33N6C37C38-56(2)
Zn10O25C63O24-1.0(18) C35N6C33C3478(2)
Zn10O26C64O27-1.9(18) C35N6C37C38175(2)
Zn10O26C64O28175.5(8) C37N6C33C34-51(2)
Zn11O16C42C41-28.5(13) C37N6C35C36-157.4(19)
Zn11O16C42C43-146.8(10) C27N5C29C30-66(3)
Zn11O16C42C4495.2(13) C27N5C31C3263(3)
Zn11N7C41C42-32.1(15) C29N5C27C28-58(3)
Zn12O16C42C41164.4(9) C29N5C31C32-172(3)
Zn12O16C42C4346.1(15) C31N5C27C2861(3)
Zn12O16C42C44-71.9(15) C31N5C29C30169(3)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mo_B0381_0m.
AtomxyzU(eq)
H16220(90)4790(40)7280(30)10(30)
H449105277565527
H584715018697830
H856165749684929
H1A591241878019103
H1B554136758292103
H1C504038657637103
H2A796532967867165
H2B711533018402165
H2C773337908232165
H3A611328897471101
H3B535832507068101
H5A536728646122159
H5B582124426576159
H5C640625615946159
H6A796526466360138
H6B785026497099138
H6C834431116761138
H7A33624681508960
H7B29144773438860
H7C36855165472960
H8A441950923783138
H8B433245523507138
H8C546147543778138
H9A38363962403677
H9B37633958477777
H11A584640183676217
H11B556634533598217
H11C663636163981217
H12A539629734628188
H12B417931444511188
H12C478632385173188
H13A108194630625966
H13B119404905637566
H13C113274928570466
H14A101505611716470
H14B114035487717970
H14C105425056718770
H15A119135737601251
H15B111326074639451
H17A105315383496680
H17B116395671492080
H17C105745874456780
H18A1057966585034107
H18B1172665435364107
H18C1075267075775107
H19A48386613711668
H19B54267115729368
H19C61006620728468
H20A48657156566999
H20B46527439630399
H20C41236916617499
H21A71807121674948
H21B64757540641748
H23A88307134622067
H23B83837670607967
H23C88037343552467
H24A72927414490085
H24B65627720535185
H24C61467209507885
H1541279140324826
H1812509876309625
H19348510086270828
H2248259659441731
H39A36468204286569
H39B44757761293269
H39C48738305307469
H40A56217934392988
H40B49547446403888
H40C49477876454188
H41A25477772346446
H41B32527371383146
H43A9037671465868
H43B13337266419668
H43C9617786392968
H44A36397709507671
H44B30397212488771
H44C24717600532071
H45A-151210033436953
H45B-22549994374353
H45C-115410293374553
H46A-6539825287451
H46B-17319511288951
H46C-5939244291351
H47A-12888854367145
H47B-21549162402845
H49A-7929176558183
H49B-18959323522183
H49C-8309628511183
H50A-10238220442280
H50B-20388445474680
H50C-9668326515580
H51A434710431632665
H51B559910392651365
H51C49619925624865
H52A60569771546662
H52B684610205567762
H52C636710179497462
H53A599911053584951
H53B596910966511451
H55A3682117085911120
H55B4797115736265120
H55C3854111796208120
H56A517611627462199
H56B568311849525899
H56C447611979503599
H57A198211061172676
H57B265411526152376
H57C178911577204676
H58A457110881237373
H58B440211233178373
H58C376610728180573
H59A349711967236853
H59B434311651277553
H61A140811759295579
H61B185512297284979
H61C156012125353279
H62A333612338396280
H62B380212497331080
H62C439412084372380
H1224378858637741
H71A26458278709045
H71B18918688736145
H72A40888622771257
H72B31738371809957
H72C32158951803757
H73A30799566727156
H73B30329671653656
H74A117694266525108
H74B143899306873108
H74C127894457270108
H75A45509006686649
H75B41269095616049
H76A36898236610975
H76B43328177676775
H76C49468349616775
H1145111266519464
H65A-1515109605618114
H65B-776106435169114
H66A-1778111774385139
H66B-668114644484139
H66C-1699116394839139
H67A-454118935574209
H67B622117595964209
H68A-1454115456350198
H68B-710119786618198
H68C-368114256744198
H69A-44107376381102
H69B475104665804102
H70A1925111715984190
H70B2081106626340190
H70C1565111156687190
H674036121375146
H33A72746720302757
H33B80096313272657
H34A685464871928113
H34B586765552369113
H34C629560212218113
H35A69475281349378
H35B70835434278278
H36A885056122974139
H36B864650853264139
H36C874155523710139
H37A53945944316071
H37B57265814386571
H38A462164843660165
H38B569067603477165
H38C559465454165165
H5D93283586477580
H27A98133147392280
H27B104702973454080
H28A1163230443672136
H28B1202533984229136
H28C1137236143632136
H29A1147639294875116
H29B1050641765225116
H30A1137532485425194
H30B1020033755644194
H30C1121636685929194
H31A1043741863953122
H31B958343784432122
H32A907837153409229
H32B865742633444229
H32C822438613909229
H78A156874788406175
H78B72174177829175
H78C150078807865175
H79A240368556874241
H79B120569107099241
H79C204165677478241

 

Table 8 Atomic Occupancy for mo_B0381_0m.
AtomOccupancy AtomOccupancy AtomOccupancy
Br1B0.75 Br1A0.25   

Experimental

Single crystals of C79H190Br16N12O29Zn18 [mo_B0381_0m] were []. A suitable crystal was selected and [] on a Bruker D8 VENTURE area detector diffractometer. The crystal was kept at 100.03 K during data collection. Using Olex2 [1], the structure was solved with the SIR2004 [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. Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [mo_B0381_0m]

Crystal Data for C79H190Br16N12O29Zn18 (=4227.64 g/mol): monoclinic, space group Pn (no. 7), a = 12.4905(6) Å, b = 27.4811(12) Å, c = 21.4644(12) Å, β = 92.663(2)°, = 7359.8(6) Å3, Z = 2, T = 100.03 K, μ(MoKα) = 7.274 mm-1, Dcalc = 1.908 g/cm3, 107059 reflections measured (4.078° ≤ 2Θ ≤ 52°), 28173 unique (Rint = 0.0529, Rsigma = 0.0507) which were used in all calculations. The final R1 was 0.0479 (I > 2σ(I)) and wR2 was 0.1380 (all data).

Refinement model description

Number of restraints - 49, number of constraints - unknown.

Details:

1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups, All N(H) groups, All O(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
H1-O1
0.9 with sigma of 0.02
N5-H5D
0.9 with sigma of 0.02
3. Rigid bond restraints
C9, C11, C12
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C27, C28
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C5, C6
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C65, C66
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C67, C68
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C29, C30
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O29, C78, C79
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C69, C70
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C31, C32
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C31, C32
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C27 ≈ C28: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C5 ≈ C6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C65 ≈ C66: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C67 ≈ C68: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C29 ≈ C30: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O29 ≈ C78 ≈ C79: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C69 ≈ C70: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C31 ≈ C32: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C31 ≈ C32: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Br1A) = Uanis(Br1B)
5. Others
Fixed Sof: Br1B(0.75) Br1A(0.25)
6.a Ternary CH refined with riding coordinates:
O4(H4), O5(H5), O8(H8), O15(H15), O18(H18), O19(H19), O22(H22), N12(H12),
N11(H11), N6(H6), N5(H5D)
6.b Secondary CH2 refined with riding coordinates:
C3(H3A,H3B), C9(H9A,H9B), C15(H15A,H15B), C21(H21A,H21B), C41(H41A,H41B),
C47(H47A,H47B), C53(H53A,H53B), C59(H59A,H59B), C71(H71A,H71B), C73(H73A,H73B),
C75(H75A,H75B), C65(H65A,H65B), C67(H67A,H67B), C69(H69A,H69B), C33(H33A,
H33B), C35(H35A,H35B), C37(H37A,H37B), C27(H27A,H27B), C29(H29A,H29B),
C31(H31A,H31B)
6.c Idealised Me refined as rotating group:
C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
H24C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,
H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C),
C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C55(H55A,H55B,
H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C61(H61A,
H61B,H61C), C62(H62A,H62B,H62C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
C76(H76A,H76B,H76C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,H70B,
H70C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C28(H28A,
H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C78(H78A,H78B,H78C),
C79(H79A,H79B,H79C)

This report has been created with Olex2, compiled on 2016.02.19 svn.r3266 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.