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 parameter | 0.5 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
Br2 | 3703.9(14) | 3995.6(7) | 6379.1(10) | 54.0(5) |
Br3 | 3885.2(12) | 5414.4(6) | 7022.8(8) | 43.0(4) |
Br4 | 8902.7(12) | 4231.6(6) | 7164.7(9) | 46.8(4) |
Br5 | 8555.9(13) | 6458.1(6) | 7535.2(8) | 44.1(4) |
Br6 | 6768.3(13) | 5326.4(7) | 8128.0(7) | 44.3(4) |
Br7 | 8811.2(13) | 6817.7(5) | 4192.9(8) | 40.2(4) |
Br8 | 4687.4(12) | 6055.1(5) | 5230.4(7) | 35.6(3) |
Zn1 | 6761.1(11) | 5122.6(5) | 6238.9(7) | 21.0(3) |
Zn2 | 7078.1(13) | 4052.5(6) | 6835(1) | 39.7(5) |
Zn3 | 7117.7(14) | 3557.9(6) | 5414.4(11) | 44.4(5) |
Zn4 | 5829.0(12) | 4611.4(5) | 5068.1(8) | 25.4(3) |
Zn5 | 9055.0(12) | 5389.2(5) | 5971.6(7) | 23.3(3) |
Zn6 | 8359.3(13) | 6341.2(5) | 5079.8(8) | 28.2(4) |
Zn7 | 6168.3(13) | 6250.4(5) | 5935.1(8) | 28.2(3) |
Zn8 | 7523.1(13) | 5771.2(6) | 7300.2(8) | 31.7(4) |
Zn9 | 4627.8(12) | 4717.8(6) | 6552.2(8) | 31.8(4) |
O1 | 6160(8) | 4635(3) | 6912(5) | 30(2) |
O2 | 6775(9) | 3505(4) | 6282(7) | 49(3) |
O3 | 5970(8) | 3909(3) | 4979(6) | 37(2) |
O4 | 5273(7) | 4969(3) | 5796(4) | 22.2(18) |
O5 | 8200(7) | 5306(3) | 6735(4) | 24.9(19) |
O6 | 9474(7) | 5983(3) | 5560(5) | 29(2) |
O7 | 7377(8) | 6625(3) | 5661(5) | 33(2) |
O8 | 6318(7) | 5787(3) | 6648(4) | 24.3(19) |
O9 | 7302(7) | 4498(3) | 5847(5) | 25(2) |
O10 | 8361(8) | 4005(3) | 5341(5) | 34(2) |
O11 | 8917(8) | 4757(3) | 5541(5) | 28(2) |
O12 | 6707(8) | 5121(3) | 4697(4) | 28(2) |
O13 | 7278(7) | 5558(3) | 5545(4) | 22.3(19) |
O14 | 7552(8) | 5820(3) | 4604(5) | 29(2) |
N1 | 6544(13) | 3611(6) | 7591(9) | 64(5) |
N2 | 4451(11) | 4571(5) | 4451(7) | 39(3) |
N3 | 10654(9) | 5367(4) | 6349(7) | 33(3) |
N4 | 5710(11) | 6882(5) | 6419(7) | 42(3) |
C1 | 5689(16) | 3854(8) | 7911(11) | 69(6) |
C2 | 7413(18) | 3489(12) | 8063(13) | 110(13) |
C3 | 6112(18) | 3181(8) | 7201(13) | 84(8) |
C4 | 6716(19) | 3064(7) | 6632(13) | 73(7) |
C5 | 6020(20) | 2702(8) | 6290(16) | 106(11) |
C6 | 7810(20) | 2849(8) | 6721(14) | 92(9) |
C7 | 3529(13) | 4817(6) | 4683(8) | 40(4) |
C8 | 4685(19) | 4758(8) | 3828(9) | 92(10) |
C9 | 4233(14) | 4041(6) | 4433(11) | 64(6) |
C10 | 5256(15) | 3716(8) | 4492(13) | 82(9) |
C11 | 5880(20) | 3699(12) | 3880(13) | 144(18) |
C12 | 4870(19) | 3224(7) | 4722(19) | 126(15) |
C13 | 11235(12) | 4919(6) | 6155(9) | 44(4) |
C14 | 10690(13) | 5381(7) | 7024(8) | 47(4) |
C15 | 11151(13) | 5808(6) | 6083(9) | 43(4) |
C16 | 10623(12) | 5984(5) | 5483(9) | 39(4) |
C17 | 10861(16) | 5706(7) | 4941(9) | 54(5) |
C18 | 10950(16) | 6523(7) | 5407(11) | 71(7) |
C19 | 5501(14) | 6801(6) | 7084(8) | 45(4) |
C20 | 4757(16) | 7118(7) | 6116(12) | 66(6) |
C21 | 6691(14) | 7194(5) | 6385(8) | 40(4) |
C22 | 7302(14) | 7131(5) | 5798(8) | 39(4) |
C23 | 8431(15) | 7338(6) | 5916(8) | 45(4) |
C24 | 6778(17) | 7392(6) | 5231(9) | 56(5) |
C25 | 8206(10) | 4423(5) | 5567(7) | 25(3) |
C26 | 7166(10) | 5495(4) | 4940(6) | 21(3) |
Br1B | 7928(3) | 2879.1(12) | 4878(2) | 58.7(9) |
Br1A | 7681(10) | 2823(4) | 5033(8) | 58.7(9) |
Br9 | 921.6(12) | 8187.6(5) | 5973.1(7) | 35.1(3) |
Br10 | 1154.4(13) | 8417.7(6) | 2597.9(8) | 45.0(4) |
Br11 | 2889.0(12) | 9535.3(6) | 1941.4(7) | 36.8(3) |
Br12 | 6037.7(12) | 10901.2(6) | 3605.0(8) | 38.8(3) |
Br13 | 5816.0(11) | 9462.3(6) | 3013.8(7) | 35.3(3) |
Br14 | 5078.0(11) | 8899.8(5) | 4871.6(7) | 33.9(3) |
Br15 | 829.4(11) | 10648.4(5) | 2847.4(7) | 33.0(3) |
Br16 | 2002.7(16) | 12120.2(5) | 4977.1(9) | 48.2(4) |
Zn10 | 2974.1(11) | 9793.9(5) | 3825.6(7) | 19.1(3) |
Zn11 | 3571.9(12) | 8680.5(5) | 4196.4(8) | 27.1(3) |
Zn12 | 1380.5(12) | 8633.0(5) | 5064.8(7) | 25.2(3) |
Zn13 | 676.8(11) | 9552.6(5) | 4114.5(7) | 20.9(3) |
Zn14 | 2661.4(12) | 10839.3(5) | 3143.7(8) | 26.2(3) |
Zn15 | 2673.5(13) | 11391.6(5) | 4531.9(8) | 28.4(3) |
Zn16 | 3929.0(12) | 10344.6(5) | 4961.1(7) | 22.8(3) |
Zn17 | 5105.6(12) | 10175.4(6) | 3468.7(8) | 28.0(3) |
Zn18 | 2188.0(12) | 9108.0(6) | 2804.4(7) | 28.4(3) |
O15 | 3427(7) | 9112(3) | 3454(4) | 22.0(18) |
O16 | 2371(7) | 8329(3) | 4508(5) | 27(2) |
O17 | 277(8) | 8966(3) | 4553(4) | 25.2(19) |
O18 | 1518(7) | 9596(3) | 3355(4) | 21.1(18) |
O19 | 3573(6) | 10248(3) | 3125(4) | 23.0(19) |
O20 | 2990(8) | 11407(3) | 3648(4) | 29(2) |
O21 | 3813(8) | 11045(3) | 5020(5) | 31(2) |
O22 | 4465(7) | 9962(3) | 4257(4) | 26(2) |
O23 | 2186(8) | 9171(3) | 5514(4) | 26(2) |
O24 | 3036(7) | 9861(3) | 5369(4) | 23.9(19) |
O25 | 2484(7) | 9392(3) | 4555(4) | 19.7(18) |
O26 | 2423(7) | 10439(3) | 4172(4) | 22.1(18) |
O27 | 827(7) | 10204(3) | 4497(4) | 21.8(18) |
O28 | 1395(7) | 10955(3) | 4652(5) | 26(2) |
N7 | 4016(11) | 8019(5) | 3759(7) | 43(3) |
N8 | -938(9) | 9561(4) | 3739(6) | 26(2) |
N9 | 5279(10) | 10416(4) | 5587(6) | 31(3) |
N10 | 3161(11) | 11249(4) | 2360(6) | 38(3) |
C39 | 4274(14) | 8077(6) | 3103(8) | 46(4) |
C40 | 4965(13) | 7800(6) | 4095(10) | 59(5) |
C41 | 3038(13) | 7718(5) | 3833(8) | 39(3) |
C42 | 2436(14) | 7805(5) | 4394(7) | 35(3) |
C43 | 1310(15) | 7615(6) | 4285(8) | 46(4) |
C44 | 2941(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) |
C51 | 5025(13) | 10280(7) | 6221(8) | 44(4) |
C52 | 6218(11) | 10117(6) | 5411(8) | 41(4) |
C53 | 5541(13) | 10940(5) | 5489(9) | 42(4) |
C54 | 4614(15) | 11274(6) | 5412(8) | 46(4) |
C55 | 4200(20) | 11448(9) | 5997(11) | 80(8) |
C56 | 5026(18) | 11724(6) | 5047(11) | 66(6) |
C57 | 2327(16) | 11363(7) | 1873(8) | 51(4) |
C58 | 4050(16) | 11002(7) | 2055(8) | 49(4) |
C59 | 3569(15) | 11694(6) | 2668(7) | 44(4) |
C60 | 3010(13) | 11835(5) | 3260(7) | 38(4) |
C61 | 1852(17) | 12021(6) | 3138(8) | 52(5) |
C62 | 3697(17) | 12223(6) | 3594(9) | 53(5) |
C63 | 2569(10) | 9475(5) | 5150(6) | 24(3) |
C64 | 1526(10) | 10516(4) | 4430(6) | 20(2) |
N12 | 2920(11) | 8946(4) | 6745(6) | 34(3) |
C71 | 2634(13) | 8616(5) | 7249(8) | 37(3) |
C72 | 3337(13) | 8642(6) | 7823(7) | 38(3) |
C73 | 2720(16) | 9473(6) | 6867(8) | 47(4) |
C74 | 1550(20) | 9577(8) | 6885(11) | 72(7) |
C75 | 4035(14) | 8891(6) | 6534(8) | 41(4) |
C76 | 4271(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) |
C69 | 433(16) | 10779(11) | 6029(10) | 85(8) |
C70 | 1620(20) | 10949(15) | 6285(12) | 127(13) |
N6 | 6973(11) | 6024(5) | 3367(6) | 38(3) |
C33 | 7275(16) | 6386(6) | 2856(9) | 48(4) |
C34 | 6510(20) | 6360(9) | 2293(10) | 75(7) |
C35 | 7320(20) | 5510(7) | 3218(10) | 65(6) |
C36 | 8490(20) | 5433(7) | 3298(15) | 93(10) |
C37 | 5832(15) | 6054(8) | 3529(9) | 59(5) |
C38 | 5400(20) | 6493(12) | 3722(13) | 110(11) |
N5 | 10005(15) | 3674(6) | 4570(9) | 66(5) |
C27 | 10372(19) | 3245(7) | 4240(11) | 67(6) |
C28 | 11450(20) | 3334(8) | 3912(13) | 90(9) |
C29 | 10780(20) | 3866(11) | 5057(13) | 96(8) |
C30 | 10900(30) | 3511(13) | 5554(19) | 129(13) |
C31 | 9790(20) | 4097(11) | 4174(13) | 101(9) |
C32 | 8850(30) | 3972(15) | 3690(20) | 153(15) |
O29 | 3171(11) | 7371(7) | 7672(12) | 125(9) |
C77 | 2270(13) | 7251(6) | 7602(11) | 60(5) |
C78 | 1441(17) | 7532(7) | 7957(17) | 117(13) |
C79 | 1960(20) | 6870(15) | 7238(18) | 160(20) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
Br2 | 38.9(9) | 50.7(9) | 72.6(13) | 18.1(9) | 4.7(8) | -12.6(7) |
Br3 | 21.5(7) | 69.7(10) | 37.9(9) | -5.0(7) | 2.8(6) | 11.1(6) |
Br4 | 25.6(7) | 57.8(9) | 56.4(11) | 29.3(8) | -3.2(7) | 9.4(6) |
Br5 | 39.0(8) | 51.3(9) | 40.4(9) | -10.0(7) | -16.0(7) | 2.8(7) |
Br6 | 34.2(8) | 76.9(11) | 21.5(8) | 0.7(7) | -0.9(6) | 7.2(7) |
Br7 | 47.6(9) | 36.3(7) | 35.7(9) | 11.2(6) | -8.7(7) | -17.3(6) |
Br8 | 32.6(8) | 32.6(7) | 39.6(9) | 0.5(6) | -18.4(6) | 4.1(5) |
Zn1 | 16.9(7) | 24.6(7) | 21.4(8) | 3.6(5) | -0.8(5) | 3.4(5) |
Zn2 | 24.1(8) | 39.5(9) | 55.8(12) | 27.0(8) | 5.9(7) | 4.7(7) |
Zn3 | 29.6(9) | 22.9(8) | 81.5(15) | 1.4(8) | 11.1(9) | -2.5(6) |
Zn4 | 24.5(8) | 24.0(7) | 27.7(9) | -1.2(6) | 1.4(6) | -5.5(6) |
Zn5 | 18.4(7) | 23.7(7) | 27.8(9) | 3.3(6) | 0.5(6) | 0.3(5) |
Zn6 | 32.4(9) | 22.3(7) | 29.0(9) | 3.9(6) | -8.1(7) | -5.7(6) |
Zn7 | 27.1(8) | 25.5(7) | 30.9(9) | -1.6(6) | -10.9(6) | 3.8(6) |
Zn8 | 25.2(8) | 48.6(9) | 20.6(8) | -5.4(7) | -6.6(6) | 7.1(7) |
Zn9 | 17.0(7) | 46.3(9) | 32.4(9) | 9.6(7) | 3.0(6) | 1.3(6) |
O1 | 22(5) | 38(5) | 31(6) | 11(4) | 0(4) | 6(4) |
O2 | 39(6) | 27(5) | 83(9) | 17(5) | 24(6) | -1(4) |
O3 | 32(6) | 24(5) | 54(7) | -8(4) | 0(5) | -1(4) |
O4 | 17(4) | 23(4) | 27(5) | 0(3) | 0(4) | 2(3) |
O5 | 13(4) | 36(5) | 26(5) | 2(4) | 2(3) | 5(3) |
O6 | 15(5) | 24(4) | 46(6) | 9(4) | -10(4) | -3(3) |
O7 | 39(6) | 15(4) | 43(6) | -2(4) | -6(4) | -2(4) |
O8 | 27(5) | 31(5) | 16(5) | 1(3) | 2(4) | 9(4) |
O9 | 19(5) | 25(4) | 31(5) | 3(4) | 9(4) | -3(3) |
O10 | 23(5) | 19(4) | 60(7) | -11(4) | 9(5) | 0(3) |
O11 | 25(5) | 28(5) | 31(6) | 2(4) | 10(4) | -3(4) |
O12 | 32(5) | 31(5) | 21(5) | -4(4) | 2(4) | -6(4) |
O13 | 27(5) | 17(4) | 22(5) | 2(3) | -4(4) | 0(3) |
O14 | 34(6) | 28(5) | 26(6) | 4(4) | -6(4) | -12(4) |
N1 | 44(9) | 63(10) | 85(13) | 47(9) | 15(8) | 6(7) |
N2 | 29(7) | 39(7) | 49(9) | -4(6) | -4(6) | -10(5) |
N3 | 13(6) | 35(6) | 50(8) | 14(5) | -4(5) | -3(4) |
N4 | 35(7) | 36(7) | 53(9) | -18(6) | -20(6) | 20(5) |
C1 | 45(11) | 95(15) | 66(14) | 52(12) | 7(9) | 4(10) |
C2 | 56(13) | 170(30) | 100(20) | 110(20) | 33(13) | 41(15) |
C3 | 61(13) | 70(14) | 120(20) | 59(15) | 40(14) | -5(11) |
C4 | 76(14) | 37(9) | 108(19) | 34(11) | 20(13) | 6(9) |
C5 | 130(20) | 33(11) | 160(30) | 10(13) | 50(20) | -30(12) |
C6 | 100(19) | 61(13) | 120(20) | 49(14) | 33(16) | 23(13) |
C7 | 31(9) | 44(8) | 43(10) | -6(7) | -20(7) | 7(6) |
C8 | 81(16) | 170(30) | 17(10) | 27(12) | -20(9) | -76(17) |
C9 | 31(9) | 51(10) | 111(18) | -32(11) | -11(10) | -17(7) |
C10 | 32(9) | 65(12) | 140(20) | -73(14) | -27(12) | 0(8) |
C11 | 71(16) | 260(40) | 100(20) | -130(30) | -52(16) | 80(20) |
C12 | 49(12) | 35(11) | 290(50) | -26(17) | -43(19) | -1(9) |
C13 | 22(8) | 47(9) | 63(12) | -3(8) | 4(7) | 14(6) |
C14 | 18(7) | 79(12) | 43(10) | 13(8) | -14(7) | 2(7) |
C15 | 25(8) | 39(8) | 63(12) | 8(7) | -16(7) | -3(6) |
C16 | 23(7) | 38(8) | 55(11) | 12(7) | -8(7) | -14(6) |
C17 | 46(11) | 66(11) | 50(12) | 24(9) | 18(9) | 11(8) |
C18 | 47(11) | 74(13) | 88(16) | 54(12) | -37(10) | -33(9) |
C19 | 42(9) | 51(9) | 43(10) | -12(7) | -1(7) | 10(7) |
C20 | 48(11) | 43(10) | 104(18) | -16(10) | -32(11) | 25(8) |
C21 | 57(10) | 22(6) | 39(9) | -9(6) | -18(7) | 3(6) |
C22 | 48(9) | 25(7) | 44(10) | 2(6) | -18(7) | 3(6) |
C23 | 61(11) | 36(8) | 35(9) | -8(6) | -16(7) | -9(7) |
C24 | 77(13) | 31(8) | 58(12) | 10(7) | -27(10) | 3(8) |
C25 | 16(6) | 26(6) | 33(8) | -3(5) | 5(5) | 4(5) |
C26 | 21(7) | 17(5) | 24(7) | 3(5) | 3(5) | -3(4) |
Br1B | 36.1(18) | 27.0(12) | 115(3) | -14.1(14) | 27.5(14) | -4.6(11) |
Br1A | 36.1(18) | 27.0(12) | 115(3) | -14.1(14) | 27.5(14) | -4.6(11) |
Br9 | 44.3(8) | 30.1(7) | 30.1(8) | 8.2(5) | -6.3(6) | -14.2(6) |
Br10 | 36.5(8) | 48.6(9) | 48.2(10) | -17.0(7) | -17.2(7) | 1.6(6) |
Br11 | 27.9(7) | 63.4(9) | 18.6(7) | -1.7(6) | -3.3(5) | 9.1(6) |
Br12 | 30.2(8) | 47.7(8) | 38.5(9) | -1.2(6) | 1.6(6) | -10.2(6) |
Br13 | 15.9(6) | 50.1(8) | 40.1(9) | -0.1(6) | 2.9(5) | 5.9(5) |
Br14 | 27.2(7) | 36.9(7) | 35.9(8) | 3.4(6) | -16.3(6) | 0.6(5) |
Br15 | 21.1(6) | 42.0(7) | 35.4(8) | 16.2(6) | -4.8(5) | 2.6(5) |
Br16 | 65.8(11) | 29.2(7) | 49.6(10) | -4.7(6) | 2.3(8) | 2.8(7) |
Zn10 | 13.0(6) | 26.5(7) | 17.6(7) | 2.7(5) | -2.3(5) | 0.3(5) |
Zn11 | 23.5(8) | 30.0(7) | 26.9(9) | 3.1(6) | -10.9(6) | -0.3(6) |
Zn12 | 26.7(8) | 24.8(7) | 23.1(8) | 4.2(6) | -9.2(6) | -5.3(6) |
Zn13 | 15.5(7) | 25.3(7) | 21.7(8) | 2.8(5) | -0.4(5) | -0.9(5) |
Zn14 | 21.2(7) | 31.7(8) | 25.6(8) | 8.7(6) | 0.1(6) | -0.4(6) |
Zn15 | 31.1(9) | 26.6(7) | 27.3(8) | 5.4(6) | -0.8(6) | -4.3(6) |
Zn16 | 20.3(7) | 25.9(7) | 21.8(8) | 3.2(5) | -2.9(6) | -6.5(5) |
Zn17 | 14.6(7) | 43.2(9) | 26.0(8) | 2.8(6) | 0.1(6) | -0.8(6) |
Zn18 | 20.3(7) | 42.3(8) | 21.7(8) | -6.3(6) | -6.9(6) | 5.8(6) |
O15 | 12(4) | 35(5) | 18(5) | 1(3) | -11(3) | 4(3) |
O16 | 27(5) | 17(4) | 35(6) | -2(4) | -8(4) | 0(3) |
O17 | 29(5) | 25(4) | 21(5) | 3(3) | -2(4) | -4(3) |
O18 | 17(4) | 26(4) | 20(5) | 6(3) | -3(3) | 0(3) |
O19 | 11(4) | 33(5) | 25(5) | 3(4) | -1(3) | 0(3) |
O20 | 34(5) | 31(5) | 23(5) | 9(4) | -3(4) | -6(4) |
O21 | 27(5) | 25(4) | 42(6) | 0(4) | -4(4) | -11(4) |
O22 | 18(4) | 35(5) | 23(5) | 9(4) | -9(4) | -2(4) |
O23 | 36(6) | 28(5) | 14(5) | 3(3) | -3(4) | -13(4) |
O24 | 25(5) | 24(4) | 22(5) | 7(3) | -3(4) | -9(3) |
O25 | 26(5) | 15(4) | 18(5) | 1(3) | -8(3) | -4(3) |
O26 | 18(5) | 31(5) | 17(5) | 3(3) | 2(3) | 2(3) |
O27 | 14(4) | 30(4) | 22(5) | 2(3) | 2(3) | -2(3) |
O28 | 29(5) | 16(4) | 33(5) | 4(3) | 11(4) | 1(3) |
N7 | 32(7) | 35(7) | 60(9) | -3(6) | -8(6) | 6(5) |
N8 | 23(6) | 25(5) | 31(7) | 1(4) | -3(5) | 1(4) |
N9 | 26(6) | 35(6) | 31(7) | -8(5) | 0(5) | -11(5) |
N10 | 49(8) | 36(6) | 27(7) | 8(5) | 3(5) | -8(5) |
C39 | 34(8) | 56(10) | 48(11) | -13(8) | 3(7) | 11(7) |
C40 | 40(10) | 48(10) | 86(15) | -1(9) | -27(9) | 23(7) |
C41 | 36(8) | 35(7) | 44(9) | -6(6) | -12(6) | 2(6) |
C42 | 55(10) | 17(6) | 31(8) | -3(5) | -15(7) | -4(6) |
C43 | 67(12) | 37(8) | 32(9) | -2(6) | -12(8) | -24(7) |
C44 | 82(13) | 22(7) | 37(9) | -4(6) | -11(8) | 13(7) |
C45 | 21(7) | 30(7) | 55(10) | 13(6) | -6(6) | -3(5) |
C46 | 27(8) | 34(7) | 40(9) | 1(6) | -11(6) | -4(5) |
C47 | 20(7) | 38(8) | 55(11) | 12(7) | -5(6) | -6(6) |
C48 | 19(7) | 41(7) | 31(8) | 21(6) | -1(5) | 0(5) |
C49 | 44(11) | 92(14) | 30(10) | 10(9) | 8(8) | 16(9) |
C50 | 27(8) | 40(9) | 93(15) | 23(9) | -4(8) | -18(6) |
C51 | 30(8) | 67(10) | 33(9) | 1(7) | -8(7) | -16(7) |
C52 | 18(7) | 67(10) | 37(9) | -8(7) | -9(6) | -8(7) |
C53 | 36(9) | 39(8) | 50(10) | 1(7) | -18(7) | -17(6) |
C54 | 55(11) | 49(9) | 34(9) | -5(7) | -14(7) | -12(7) |
C55 | 89(17) | 90(16) | 57(14) | -39(12) | -30(12) | 40(13) |
C56 | 72(13) | 42(9) | 81(15) | 10(9) | -33(11) | -26(9) |
C57 | 68(12) | 52(10) | 32(9) | 16(7) | 4(8) | -8(8) |
C58 | 63(11) | 61(10) | 23(8) | 10(7) | 17(7) | -9(8) |
C59 | 57(10) | 48(9) | 26(8) | 13(6) | -1(7) | -19(8) |
C60 | 43(9) | 39(8) | 32(8) | 16(6) | -2(6) | -16(6) |
C61 | 88(14) | 33(8) | 35(9) | 17(7) | -16(8) | 9(8) |
C62 | 78(13) | 33(8) | 48(11) | 9(7) | 6(9) | -25(8) |
C63 | 16(6) | 29(6) | 26(8) | -1(5) | -9(5) | 2(5) |
C64 | 25(7) | 26(6) | 8(6) | 5(4) | 4(4) | 2(5) |
N12 | 34(7) | 38(7) | 30(7) | 2(5) | -6(5) | -3(5) |
C71 | 41(9) | 31(7) | 39(9) | -1(6) | -2(7) | -11(6) |
C72 | 33(8) | 51(9) | 30(9) | 6(7) | 8(6) | -1(6) |
C73 | 73(12) | 38(8) | 30(9) | 6(6) | 9(8) | -13(8) |
C74 | 96(17) | 71(13) | 53(13) | 16(10) | 43(12) | 37(12) |
C75 | 42(9) | 50(9) | 30(9) | -3(7) | 2(7) | 3(7) |
C76 | 54(11) | 66(11) | 30(9) | 7(8) | 6(7) | 16(8) |
N11 | 60(10) | 60(9) | 43(9) | -17(7) | 29(7) | -22(7) |
C65 | 67(15) | 105(19) | 120(20) | -45(13) | 40(14) | -3(12) |
C66 | 56(12) | 130(20) | 90(17) | -58(14) | -15(12) | 10(13) |
C67 | 280(50) | 110(20) | 150(30) | -40(20) | 150(30) | -100(30) |
C68 | 230(40) | 54(13) | 120(20) | -26(14) | 120(20) | -41(18) |
C69 | 49(11) | 160(20) | 51(13) | 16(14) | -1(9) | -3(13) |
C70 | 86(17) | 240(40) | 52(16) | 32(19) | 1(12) | -70(20) |
N6 | 42(8) | 53(8) | 20(7) | 2(5) | -9(5) | -9(6) |
C33 | 49(10) | 48(9) | 45(10) | 3(7) | -8(8) | -13(7) |
C34 | 84(16) | 96(16) | 44(12) | 27(11) | -18(11) | -45(13) |
C35 | 107(19) | 46(10) | 41(11) | -6(8) | 4(11) | -20(10) |
C36 | 130(20) | 33(10) | 130(20) | 5(11) | 70(20) | 14(11) |
C37 | 39(10) | 93(15) | 43(11) | 16(10) | -17(8) | -15(9) |
C38 | 90(20) | 170(30) | 72(19) | -11(18) | -19(15) | 70(20) |
N5 | 63(11) | 59(10) | 80(13) | -5(9) | 34(9) | -17(8) |
C27 | 93(14) | 43(10) | 65(14) | -7(9) | 11(11) | -26(10) |
C28 | 116(19) | 59(12) | 102(19) | -38(12) | 64(16) | -10(12) |
O29 | 34(7) | 119(14) | 220(30) | -83(16) | 27(11) | -6(8) |
C77 | 35(9) | 42(9) | 104(17) | 17(9) | 22(9) | 2(7) |
C78 | 60(13) | 43(11) | 260(40) | 19(15) | 105(19) | 11(9) |
C79 | 65(16) | 240(40) | 180(40) | -140(30) | 60(20) | -70(20) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
Br2 | Zn9 | 2.317(2) | Zn10 | O18 | 2.110(9) | |
Br3 | Zn9 | 2.373(2) | Zn10 | O19 | 2.118(9) | |
Br4 | Zn2 | 2.406(2) | Zn10 | O22 | 2.093(9) | |
Br5 | Zn8 | 2.329(2) | Zn10 | O25 | 2.033(9) | |
Br6 | Zn8 | 2.387(2) | Zn10 | O26 | 2.054(9) | |
Br7 | Zn6 | 2.399(2) | Zn11 | O15 | 1.989(9) | |
Br8 | Zn7 | 2.395(2) | Zn11 | O16 | 1.931(10) | |
Zn1 | Zn4 | 3.062(2) | Zn11 | N7 | 2.132(13) | |
Zn1 | Zn5 | 3.038(2) | Zn12 | O16 | 1.948(10) | |
Zn1 | Zn8 | 3.012(2) | Zn12 | O17 | 1.950(9) | |
Zn1 | Zn9 | 2.993(2) | Zn12 | O23 | 2.009(9) | |
Zn1 | O1 | 2.132(10) | Zn13 | O17 | 1.943(9) | |
Zn1 | O4 | 2.091(9) | Zn13 | O18 | 1.983(9) | |
Zn1 | O5 | 2.107(9) | Zn13 | O25 | 2.447(9) | |
Zn1 | O8 | 2.110(9) | Zn13 | O27 | 1.976(9) | |
Zn1 | O9 | 2.041(9) | Zn13 | N8 | 2.137(12) | |
Zn1 | O13 | 2.039(9) | Zn14 | O19 | 1.986(9) | |
Zn2 | O1 | 1.980(9) | Zn14 | O20 | 1.933(10) | |
Zn2 | O2 | 1.943(13) | Zn14 | N10 | 2.140(12) | |
Zn2 | O9 | 2.475(9) | Zn15 | O20 | 1.956(10) | |
Zn2 | N1 | 2.157(15) | Zn15 | O21 | 1.973(10) | |
Zn3 | O2 | 1.935(13) | Zn15 | O28 | 2.024(9) | |
Zn3 | O3 | 1.933(11) | Zn16 | O21 | 1.934(9) | |
Zn3 | O10 | 1.992(10) | Zn16 | O22 | 1.982(10) | |
Zn3 | Br1B | 2.437(4) | Zn16 | O24 | 1.966(8) | |
Zn3 | Br1A | 2.302(13) | Zn16 | O26 | 2.485(9) | |
Zn4 | O3 | 1.949(9) | Zn16 | N9 | 2.115(13) | |
Zn4 | O4 | 1.998(9) | Zn17 | O19 | 2.029(8) | |
Zn4 | O9 | 2.449(10) | Zn17 | O22 | 1.993(10) | |
Zn4 | O12 | 1.969(9) | Zn18 | O15 | 2.034(8) | |
Zn4 | N2 | 2.125(14) | Zn18 | O18 | 1.996(9) | |
Zn5 | O5 | 2.010(9) | O16 | C42 | 1.463(15) | |
Zn5 | O6 | 1.939(9) | O17 | C48 | 1.415(17) | |
Zn5 | O11 | 1.973(9) | O20 | C60 | 1.441(16) | |
Zn5 | O13 | 2.407(9) | O21 | C54 | 1.423(18) | |
Zn5 | N3 | 2.122(12) | O23 | C63 | 1.254(17) | |
Zn6 | O6 | 1.958(9) | O24 | C63 | 1.289(15) | |
Zn6 | O7 | 1.952(11) | O25 | C63 | 1.298(16) | |
Zn6 | O14 | 2.004(9) | O26 | C64 | 1.291(15) | |
Zn7 | O7 | 1.941(10) | O27 | C64 | 1.236(15) | |
Zn7 | O8 | 1.994(9) | O28 | C64 | 1.309(15) | |
Zn7 | N4 | 2.116(12) | N7 | C39 | 1.47(2) | |
Zn8 | O5 | 1.979(9) | N7 | C40 | 1.49(2) | |
Zn8 | O8 | 2.007(9) | N7 | C41 | 1.49(2) | |
Zn9 | O1 | 2.043(10) | N8 | C45 | 1.481(18) | |
Zn9 | O4 | 1.971(9) | N8 | C46 | 1.49(2) | |
O2 | C4 | 1.43(2) | N8 | C47 | 1.444(18) | |
O3 | C10 | 1.44(2) | N9 | C51 | 1.46(2) | |
O6 | C16 | 1.453(18) | N9 | C52 | 1.49(2) | |
O7 | C22 | 1.426(17) | N9 | C53 | 1.495(18) | |
O9 | C25 | 1.320(16) | N10 | C57 | 1.48(2) | |
O10 | C25 | 1.264(16) | N10 | C58 | 1.48(2) | |
O11 | C25 | 1.281(16) | N10 | C59 | 1.47(2) | |
O12 | C26 | 1.276(15) | C41 | C42 | 1.47(2) | |
O13 | C26 | 1.311(16) | C42 | C43 | 1.51(2) | |
O14 | C26 | 1.259(15) | C42 | C44 | 1.52(2) | |
N1 | C1 | 1.46(3) | C47 | C48 | 1.58(2) | |
N1 | C2 | 1.49(3) | C48 | C49 | 1.60(2) | |
N1 | C3 | 1.53(3) | C48 | C50 | 1.514(19) | |
N2 | C7 | 1.44(2) | C53 | C54 | 1.48(2) | |
N2 | C8 | 1.48(2) | C54 | C55 | 1.46(3) | |
N2 | C9 | 1.48(2) | C54 | C56 | 1.56(3) | |
N3 | C13 | 1.498(19) | C59 | C60 | 1.53(2) | |
N3 | C14 | 1.45(2) | C60 | C61 | 1.54(3) | |
N3 | C15 | 1.489(19) | C60 | C62 | 1.53(2) | |
N4 | C19 | 1.48(2) | N12 | C71 | 1.47(2) | |
N4 | C20 | 1.48(2) | N12 | C73 | 1.49(2) | |
N4 | C21 | 1.50(2) | N12 | C75 | 1.49(2) | |
C3 | C4 | 1.50(4) | C71 | C72 | 1.48(2) | |
C4 | C5 | 1.49(4) | C73 | C74 | 1.49(3) | |
C4 | C6 | 1.50(3) | C75 | C76 | 1.51(2) | |
C9 | C10 | 1.56(3) | N11 | C65 | 1.38(3) | |
C10 | C11 | 1.56(4) | N11 | C67 | 1.36(3) | |
C10 | C12 | 1.53(4) | N11 | C69 | 1.70(3) | |
C15 | C16 | 1.50(2) | C65 | C66 | 1.74(4) | |
C16 | C17 | 1.43(3) | C67 | C68 | 1.49(4) | |
C16 | C18 | 1.55(2) | C69 | C70 | 1.62(3) | |
C21 | C22 | 1.51(3) | N6 | C33 | 1.54(2) | |
C22 | C23 | 1.53(2) | N6 | C35 | 1.51(2) | |
C22 | C24 | 1.53(2) | N6 | C37 | 1.48(2) | |
Br9 | Zn12 | 2.394(2) | C33 | C34 | 1.51(3) | |
Br10 | Zn18 | 2.326(2) | C35 | C36 | 1.48(4) | |
Br11 | Zn18 | 2.393(2) | C37 | C38 | 1.39(3) | |
Br12 | Zn17 | 2.321(2) | N5 | C27 | 1.46(3) | |
Br13 | Zn17 | 2.379(2) | N5 | C29 | 1.48(3) | |
Br14 | Zn11 | 2.398(2) | N5 | C31 | 1.46(3) | |
Br15 | Zn14 | 2.404(2) | C27 | C28 | 1.57(3) | |
Br16 | Zn15 | 2.387(2) | C29 | C30 | 1.45(4) | |
Zn10 | Zn13 | 3.037(2) | C31 | C32 | 1.57(5) | |
Zn10 | Zn16 | 3.063(2) | O29 | C77 | 1.18(2) | |
Zn10 | Zn17 | 2.994(2) | C77 | C78 | 1.52(3) | |
Zn10 | Zn18 | 3.020(2) | C77 | C79 | 1.35(3) | |
Zn10 | O15 | 2.124(9) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
Zn5 | Zn1 | Zn4 | 106.36(6) | O15 | Zn10 | Zn18 | 42.3(2) | |
Zn8 | Zn1 | Zn4 | 170.82(7) | O18 | Zn10 | Zn13 | 40.5(2) | |
Zn8 | Zn1 | Zn5 | 74.48(6) | O18 | Zn10 | Zn16 | 143.5(3) | |
Zn9 | Zn1 | Zn4 | 72.86(6) | O18 | Zn10 | Zn17 | 136.5(3) | |
Zn9 | Zn1 | Zn5 | 171.70(7) | O18 | Zn10 | Zn18 | 41.2(2) | |
Zn9 | Zn1 | Zn8 | 107.66(7) | O18 | Zn10 | O15 | 80.3(3) | |
O1 | Zn1 | Zn4 | 97.8(3) | O18 | Zn10 | O19 | 97.9(3) | |
O1 | Zn1 | Zn5 | 130.1(3) | O19 | Zn10 | Zn13 | 129.9(2) | |
O1 | Zn1 | Zn8 | 88.2(3) | O19 | Zn10 | Zn16 | 97.9(3) | |
O1 | Zn1 | Zn9 | 43.0(3) | O19 | Zn10 | Zn17 | 42.6(2) | |
O4 | Zn1 | Zn4 | 40.4(2) | O19 | Zn10 | Zn18 | 88.0(3) | |
O4 | Zn1 | Zn5 | 142.1(3) | O19 | Zn10 | O15 | 98.2(4) | |
O4 | Zn1 | Zn8 | 134.9(2) | O22 | Zn10 | Zn13 | 142.0(3) | |
O4 | Zn1 | Zn9 | 41.0(3) | O22 | Zn10 | Zn16 | 39.9(3) | |
O4 | Zn1 | O1 | 81.3(4) | O22 | Zn10 | Zn17 | 41.6(3) | |
O4 | Zn1 | O5 | 175.8(4) | O22 | Zn10 | Zn18 | 135.4(3) | |
O4 | Zn1 | O8 | 96.8(3) | O22 | Zn10 | O15 | 96.6(3) | |
O5 | Zn1 | Zn4 | 143.9(3) | O22 | Zn10 | O18 | 176.6(4) | |
O5 | Zn1 | Zn5 | 41.2(3) | O22 | Zn10 | O19 | 81.2(3) | |
O5 | Zn1 | Zn8 | 40.9(2) | O25 | Zn10 | Zn13 | 53.4(2) | |
O5 | Zn1 | Zn9 | 136.3(3) | O25 | Zn10 | Zn16 | 77.1(2) | |
O5 | Zn1 | O1 | 97.3(4) | O25 | Zn10 | Zn17 | 133.7(2) | |
O5 | Zn1 | O8 | 79.4(4) | O25 | Zn10 | Zn18 | 96.9(2) | |
O8 | Zn1 | Zn4 | 129.9(3) | O25 | Zn10 | O15 | 84.5(3) | |
O8 | Zn1 | Zn5 | 97.9(3) | O25 | Zn10 | O18 | 86.8(3) | |
O8 | Zn1 | Zn8 | 41.7(3) | O25 | Zn10 | O19 | 174.9(3) | |
O8 | Zn1 | Zn9 | 88.5(3) | O25 | Zn10 | O22 | 94.2(3) | |
O8 | Zn1 | O1 | 98.9(4) | O25 | Zn10 | O26 | 94.2(3) | |
O9 | Zn1 | Zn4 | 52.9(3) | O26 | Zn10 | Zn13 | 77.2(3) | |
O9 | Zn1 | Zn5 | 78.0(2) | O26 | Zn10 | Zn16 | 53.8(3) | |
O9 | Zn1 | Zn8 | 135.3(3) | O26 | Zn10 | Zn17 | 96.1(3) | |
O9 | Zn1 | Zn9 | 95.5(2) | O26 | Zn10 | Zn18 | 134.3(3) | |
O9 | Zn1 | O1 | 83.3(4) | O26 | Zn10 | O15 | 175.9(3) | |
O9 | Zn1 | O4 | 87.0(4) | O26 | Zn10 | O18 | 95.8(3) | |
O9 | Zn1 | O5 | 96.8(4) | O26 | Zn10 | O19 | 83.3(3) | |
O9 | Zn1 | O8 | 175.8(4) | O26 | Zn10 | O22 | 87.4(4) | |
O13 | Zn1 | Zn4 | 77.9(3) | O15 | Zn11 | Br14 | 112.0(3) | |
O13 | Zn1 | Zn5 | 52.2(3) | O15 | Zn11 | N7 | 99.9(5) | |
O13 | Zn1 | Zn8 | 96.0(2) | O16 | Zn11 | Br14 | 121.1(3) | |
O13 | Zn1 | Zn9 | 134.2(3) | O16 | Zn11 | O15 | 122.2(4) | |
O13 | Zn1 | O1 | 175.7(4) | O16 | Zn11 | N7 | 87.0(5) | |
O13 | Zn1 | O4 | 95.2(4) | N7 | Zn11 | Br14 | 105.5(4) | |
O13 | Zn1 | O5 | 86.4(4) | O16 | Zn12 | Br9 | 117.6(3) | |
O13 | Zn1 | O8 | 83.9(3) | O16 | Zn12 | O17 | 108.0(4) | |
O13 | Zn1 | O9 | 94.1(4) | O16 | Zn12 | O23 | 107.0(4) | |
Br4 | Zn2 | O9 | 90.4(2) | O17 | Zn12 | Br9 | 120.6(3) | |
O1 | Zn2 | Br4 | 110.8(3) | O17 | Zn12 | O23 | 104.5(4) | |
O1 | Zn2 | O9 | 76.2(4) | O23 | Zn12 | Br9 | 96.8(3) | |
O1 | Zn2 | N1 | 101.1(5) | O17 | Zn13 | Zn10 | 123.1(3) | |
O2 | Zn2 | Br4 | 119.6(3) | O17 | Zn13 | O18 | 127.3(4) | |
O2 | Zn2 | O1 | 125.4(5) | O17 | Zn13 | O25 | 85.2(3) | |
O2 | Zn2 | O9 | 83.4(4) | O17 | Zn13 | O27 | 124.9(4) | |
O2 | Zn2 | N1 | 88.0(7) | O17 | Zn13 | N8 | 86.1(4) | |
N1 | Zn2 | Br4 | 102.5(5) | O18 | Zn13 | Zn10 | 43.7(3) | |
N1 | Zn2 | O9 | 166.9(6) | O18 | Zn13 | O25 | 79.2(3) | |
O2 | Zn3 | O10 | 109.3(5) | O18 | Zn13 | N8 | 102.5(4) | |
O2 | Zn3 | Br1B | 120.8(3) | O25 | Zn13 | Zn10 | 41.8(2) | |
O2 | Zn3 | Br1A | 111.2(5) | O27 | Zn13 | Zn10 | 79.3(3) | |
O3 | Zn3 | O2 | 108.1(5) | O27 | Zn13 | O18 | 104.1(4) | |
O3 | Zn3 | O10 | 102.6(4) | O27 | Zn13 | O25 | 86.3(3) | |
O3 | Zn3 | Br1B | 117.9(3) | O27 | Zn13 | N8 | 102.5(4) | |
O3 | Zn3 | Br1A | 119.9(6) | N8 | Zn13 | Zn10 | 143.6(3) | |
O10 | Zn3 | Br1B | 95.3(3) | N8 | Zn13 | O25 | 170.2(3) | |
O10 | Zn3 | Br1A | 105.1(4) | O19 | Zn14 | Br15 | 110.8(3) | |
O3 | Zn4 | Zn1 | 120.2(4) | O19 | Zn14 | N10 | 103.0(5) | |
O3 | Zn4 | O4 | 127.0(4) | O20 | Zn14 | Br15 | 119.9(3) | |
O3 | Zn4 | O9 | 82.7(4) | O20 | Zn14 | O19 | 124.4(4) | |
O3 | Zn4 | O12 | 127.6(4) | O20 | Zn14 | N10 | 87.4(4) | |
O3 | Zn4 | N2 | 87.8(5) | N10 | Zn14 | Br15 | 102.4(4) | |
O4 | Zn4 | Zn1 | 42.7(2) | O20 | Zn15 | Br16 | 117.4(3) | |
O4 | Zn4 | O9 | 78.8(3) | O20 | Zn15 | O21 | 110.6(4) | |
O4 | Zn4 | N2 | 102.2(5) | O20 | Zn15 | O28 | 109.4(4) | |
O9 | Zn4 | Zn1 | 41.6(2) | O21 | Zn15 | Br16 | 116.8(3) | |
O12 | Zn4 | Zn1 | 78.9(3) | O21 | Zn15 | O28 | 101.5(4) | |
O12 | Zn4 | O4 | 100.8(4) | O28 | Zn15 | Br16 | 98.8(3) | |
O12 | Zn4 | O9 | 87.2(3) | O21 | Zn16 | Zn10 | 121.1(3) | |
O12 | Zn4 | N2 | 103.6(5) | O21 | Zn16 | O22 | 127.3(4) | |
N2 | Zn4 | Zn1 | 143.3(4) | O21 | Zn16 | O24 | 126.7(4) | |
N2 | Zn4 | O9 | 168.6(4) | O21 | Zn16 | O26 | 83.4(4) | |
O5 | Zn5 | Zn1 | 43.7(3) | O21 | Zn16 | N9 | 85.8(4) | |
O5 | Zn5 | O13 | 79.4(3) | O22 | Zn16 | Zn10 | 42.6(3) | |
O5 | Zn5 | N3 | 102.2(5) | O22 | Zn16 | O26 | 78.9(3) | |
O6 | Zn5 | Zn1 | 124.4(3) | O22 | Zn16 | N9 | 104.2(4) | |
O6 | Zn5 | O5 | 129.2(4) | O24 | Zn16 | Zn10 | 79.2(3) | |
O6 | Zn5 | O11 | 123.2(4) | O24 | Zn16 | O22 | 101.6(4) | |
O6 | Zn5 | O13 | 85.9(3) | O24 | Zn16 | O26 | 87.0(3) | |
O6 | Zn5 | N3 | 85.9(4) | O24 | Zn16 | N9 | 103.4(4) | |
O11 | Zn5 | Zn1 | 79.3(3) | O26 | Zn16 | Zn10 | 41.8(2) | |
O11 | Zn5 | O5 | 104.1(4) | N9 | Zn16 | Zn10 | 145.1(3) | |
O11 | Zn5 | O13 | 86.2(4) | N9 | Zn16 | O26 | 168.1(4) | |
O11 | Zn5 | N3 | 102.3(5) | Br12 | Zn17 | Br13 | 124.41(8) | |
O13 | Zn5 | Zn1 | 42.0(2) | Br12 | Zn17 | Zn10 | 135.68(8) | |
N3 | Zn5 | Zn1 | 143.2(4) | Br13 | Zn17 | Zn10 | 99.76(7) | |
N3 | Zn5 | O13 | 170.5(4) | O19 | Zn17 | Br12 | 114.9(3) | |
O6 | Zn6 | Br7 | 120.3(3) | O19 | Zn17 | Br13 | 107.2(3) | |
O6 | Zn6 | O14 | 103.7(4) | O19 | Zn17 | Zn10 | 45.0(2) | |
O7 | Zn6 | Br7 | 117.8(3) | O22 | Zn17 | Br12 | 111.4(3) | |
O7 | Zn6 | O6 | 108.5(4) | O22 | Zn17 | Br13 | 106.2(3) | |
O7 | Zn6 | O14 | 107.1(4) | O22 | Zn17 | Zn10 | 44.2(3) | |
O14 | Zn6 | Br7 | 96.7(3) | O22 | Zn17 | O19 | 85.9(4) | |
O7 | Zn7 | Br8 | 121.0(3) | Br10 | Zn18 | Br11 | 118.19(9) | |
O7 | Zn7 | O8 | 121.7(4) | Br10 | Zn18 | Zn10 | 143.73(9) | |
O7 | Zn7 | N4 | 86.9(5) | Br11 | Zn18 | Zn10 | 97.89(7) | |
O8 | Zn7 | Br8 | 112.6(3) | O15 | Zn18 | Br10 | 122.2(3) | |
O8 | Zn7 | N4 | 99.5(5) | O15 | Zn18 | Br11 | 103.5(3) | |
N4 | Zn7 | Br8 | 106.0(3) | O15 | Zn18 | Zn10 | 44.6(2) | |
Br5 | Zn8 | Br6 | 119.20(9) | O18 | Zn18 | Br10 | 114.6(3) | |
Br5 | Zn8 | Zn1 | 142.76(9) | O18 | Zn18 | Br11 | 107.9(3) | |
Br6 | Zn8 | Zn1 | 97.94(8) | O18 | Zn18 | Zn10 | 44.1(2) | |
O5 | Zn8 | Br5 | 114.1(3) | O18 | Zn18 | O15 | 85.2(4) | |
O5 | Zn8 | Br6 | 108.7(3) | Zn11 | O15 | Zn10 | 103.9(4) | |
O5 | Zn8 | Zn1 | 44.2(3) | Zn11 | O15 | Zn18 | 125.7(4) | |
O5 | Zn8 | O8 | 85.1(4) | Zn18 | O15 | Zn10 | 93.2(3) | |
O8 | Zn8 | Br5 | 121.6(3) | Zn11 | O16 | Zn12 | 121.6(4) | |
O8 | Zn8 | Br6 | 102.7(3) | C42 | O16 | Zn11 | 112.6(9) | |
O8 | Zn8 | Zn1 | 44.4(2) | C42 | O16 | Zn12 | 124.5(9) | |
Br2 | Zn9 | Br3 | 123.89(9) | Zn13 | O17 | Zn12 | 118.1(5) | |
Br2 | Zn9 | Zn1 | 136.41(9) | C48 | O17 | Zn12 | 126.6(8) | |
Br3 | Zn9 | Zn1 | 99.53(8) | C48 | O17 | Zn13 | 111.2(7) | |
O1 | Zn9 | Br2 | 114.6(3) | Zn13 | O18 | Zn10 | 95.7(4) | |
O1 | Zn9 | Br3 | 107.9(3) | Zn13 | O18 | Zn18 | 134.4(4) | |
O1 | Zn9 | Zn1 | 45.4(3) | Zn18 | O18 | Zn10 | 94.7(4) | |
O4 | Zn9 | Br2 | 112.8(3) | Zn14 | O19 | Zn10 | 104.2(4) | |
O4 | Zn9 | Br3 | 104.5(3) | Zn14 | O19 | Zn17 | 127.2(5) | |
O4 | Zn9 | Zn1 | 44.1(3) | Zn17 | O19 | Zn10 | 92.4(4) | |
O4 | Zn9 | O1 | 86.5(4) | Zn14 | O20 | Zn15 | 118.6(4) | |
Zn2 | O1 | Zn1 | 103.2(4) | C60 | O20 | Zn14 | 110.1(8) | |
Zn2 | O1 | Zn9 | 126.5(5) | C60 | O20 | Zn15 | 126.1(9) | |
Zn9 | O1 | Zn1 | 91.5(4) | Zn16 | O21 | Zn15 | 120.0(5) | |
Zn3 | O2 | Zn2 | 119.0(5) | C54 | O21 | Zn15 | 124.7(9) | |
C4 | O2 | Zn2 | 110.4(14) | C54 | O21 | Zn16 | 115.2(10) | |
C4 | O2 | Zn3 | 126.0(13) | Zn16 | O22 | Zn10 | 97.4(4) | |
Zn3 | O3 | Zn4 | 121.0(5) | Zn16 | O22 | Zn17 | 130.9(5) | |
C10 | O3 | Zn3 | 125.9(10) | Zn17 | O22 | Zn10 | 94.2(4) | |
C10 | O3 | Zn4 | 112.3(11) | C63 | O23 | Zn12 | 112.9(8) | |
Zn4 | O4 | Zn1 | 97.0(4) | C63 | O24 | Zn16 | 130.5(9) | |
Zn9 | O4 | Zn1 | 94.9(4) | Zn10 | O25 | Zn13 | 84.8(3) | |
Zn9 | O4 | Zn4 | 129.9(4) | C63 | O25 | Zn10 | 130.4(8) | |
Zn5 | O5 | Zn1 | 95.1(4) | C63 | O25 | Zn13 | 112.3(8) | |
Zn8 | O5 | Zn1 | 94.9(4) | Zn10 | O26 | Zn16 | 84.3(3) | |
Zn8 | O5 | Zn5 | 133.2(5) | C64 | O26 | Zn10 | 127.5(8) | |
Zn5 | O6 | Zn6 | 117.6(4) | C64 | O26 | Zn16 | 111.7(8) | |
C16 | O6 | Zn5 | 110.0(8) | C64 | O27 | Zn13 | 129.3(8) | |
C16 | O6 | Zn6 | 128.4(9) | C64 | O28 | Zn15 | 112.8(8) | |
Zn7 | O7 | Zn6 | 120.2(4) | C39 | N7 | Zn11 | 113.7(10) | |
C22 | O7 | Zn6 | 124.8(10) | C39 | N7 | C40 | 107.7(14) | |
C22 | O7 | Zn7 | 113.3(10) | C39 | N7 | C41 | 112.4(13) | |
Zn7 | O8 | Zn1 | 104.5(4) | C40 | N7 | Zn11 | 110.4(11) | |
Zn7 | O8 | Zn8 | 126.1(5) | C40 | N7 | C41 | 111.3(13) | |
Zn8 | O8 | Zn1 | 94.0(4) | C41 | N7 | Zn11 | 101.2(9) | |
Zn1 | O9 | Zn2 | 90.6(4) | C45 | N8 | Zn13 | 111.9(8) | |
Zn1 | O9 | Zn4 | 85.5(3) | C45 | N8 | C46 | 107.5(11) | |
Zn4 | O9 | Zn2 | 122.5(4) | C46 | N8 | Zn13 | 111.6(9) | |
C25 | O9 | Zn1 | 128.7(8) | C47 | N8 | Zn13 | 102.9(9) | |
C25 | O9 | Zn2 | 116.5(8) | C47 | N8 | C45 | 114.5(12) | |
C25 | O9 | Zn4 | 109.9(8) | C47 | N8 | C46 | 108.5(12) | |
C25 | O10 | Zn3 | 113.3(8) | C51 | N9 | Zn16 | 111.6(9) | |
C25 | O11 | Zn5 | 131.0(9) | C51 | N9 | C52 | 107.6(13) | |
C26 | O12 | Zn4 | 130.9(9) | C51 | N9 | C53 | 115.9(13) | |
Zn1 | O13 | Zn5 | 85.8(3) | C52 | N9 | Zn16 | 113.6(9) | |
C26 | O13 | Zn1 | 128.5(7) | C52 | N9 | C53 | 108.3(12) | |
C26 | O13 | Zn5 | 113.9(8) | C53 | N9 | Zn16 | 100.0(9) | |
C26 | O14 | Zn6 | 114.4(9) | C57 | N10 | Zn14 | 116.5(10) | |
C1 | N1 | Zn2 | 110.8(11) | C57 | N10 | C58 | 107.7(14) | |
C1 | N1 | C2 | 108(2) | C58 | N10 | Zn14 | 111.1(9) | |
C1 | N1 | C3 | 111.3(17) | C59 | N10 | Zn14 | 101.1(9) | |
C2 | N1 | Zn2 | 113.4(12) | C59 | N10 | C57 | 111.1(13) | |
C2 | N1 | C3 | 115.2(19) | C59 | N10 | C58 | 109.2(14) | |
C3 | N1 | Zn2 | 97.9(12) | C42 | C41 | N7 | 116.7(13) | |
C7 | N2 | Zn4 | 113.4(10) | O16 | C42 | C41 | 109.4(12) | |
C7 | N2 | C8 | 110.2(16) | O16 | C42 | C43 | 107.9(13) | |
C7 | N2 | C9 | 108.7(13) | O16 | C42 | C44 | 109.0(11) | |
C8 | N2 | Zn4 | 111.0(11) | C41 | C42 | C43 | 108.9(13) | |
C8 | N2 | C9 | 111.3(15) | C41 | C42 | C44 | 112.7(14) | |
C9 | N2 | Zn4 | 102.1(11) | C43 | C42 | C44 | 108.8(13) | |
C13 | N3 | Zn5 | 112.1(10) | N8 | C47 | C48 | 114.2(12) | |
C14 | N3 | Zn5 | 111.5(9) | O17 | C48 | C47 | 105.5(11) | |
C14 | N3 | C13 | 108.0(13) | O17 | C48 | C49 | 108.1(13) | |
C14 | N3 | C15 | 111.6(13) | O17 | C48 | C50 | 113.4(12) | |
C15 | N3 | Zn5 | 103.4(9) | C47 | C48 | C49 | 112.8(12) | |
C15 | N3 | C13 | 110.3(13) | C50 | C48 | C47 | 106.7(13) | |
C19 | N4 | Zn7 | 114.4(10) | C50 | C48 | C49 | 110.3(14) | |
C19 | N4 | C20 | 108.5(15) | C54 | C53 | N9 | 116.0(13) | |
C19 | N4 | C21 | 108.4(12) | O21 | C54 | C53 | 108.4(13) | |
C20 | N4 | Zn7 | 111.9(11) | O21 | C54 | C55 | 112.8(17) | |
C20 | N4 | C21 | 111.7(14) | O21 | C54 | C56 | 107.1(13) | |
C21 | N4 | Zn7 | 101.8(9) | C53 | C54 | C56 | 105.8(16) | |
C4 | C3 | N1 | 115.6(16) | C55 | C54 | C53 | 114.3(16) | |
O2 | C4 | C3 | 106.6(16) | C55 | C54 | C56 | 108.0(18) | |
O2 | C4 | C5 | 110(2) | N10 | C59 | C60 | 115.0(13) | |
O2 | C4 | C6 | 109.4(17) | O20 | C60 | C59 | 107.2(13) | |
C5 | C4 | C3 | 104(2) | O20 | C60 | C61 | 109.1(12) | |
C5 | C4 | C6 | 108(2) | O20 | C60 | C62 | 108.8(12) | |
C6 | C4 | C3 | 118(2) | C59 | C60 | C61 | 113.8(14) | |
N2 | C9 | C10 | 114.3(14) | C62 | C60 | C59 | 107.3(13) | |
O3 | C10 | C9 | 109.0(14) | C62 | C60 | C61 | 110.5(15) | |
O3 | C10 | C11 | 107.5(17) | O23 | C63 | O24 | 120.1(12) | |
O3 | C10 | C12 | 107(2) | O23 | C63 | O25 | 118.6(11) | |
C9 | C10 | C11 | 113(2) | O24 | C63 | O25 | 121.3(12) | |
C12 | C10 | C9 | 105.3(17) | O26 | C64 | O28 | 115.6(11) | |
C12 | C10 | C11 | 115(2) | O27 | C64 | O26 | 124.7(11) | |
N3 | C15 | C16 | 114.7(13) | O27 | C64 | O28 | 119.6(11) | |
O6 | C16 | C15 | 107.5(13) | C71 | N12 | C73 | 114.9(13) | |
O6 | C16 | C18 | 106.3(14) | C71 | N12 | C75 | 115.0(13) | |
C15 | C16 | C18 | 107.0(14) | C75 | N12 | C73 | 108.5(13) | |
C17 | C16 | O6 | 109.5(14) | N12 | C71 | C72 | 115.3(13) | |
C17 | C16 | C15 | 115.2(15) | C74 | C73 | N12 | 111.3(15) | |
C17 | C16 | C18 | 111.0(17) | N12 | C75 | C76 | 111.0(14) | |
N4 | C21 | C22 | 114.8(12) | C65 | N11 | C69 | 97.5(16) | |
O7 | C22 | C21 | 108.9(13) | C67 | N11 | C65 | 122(3) | |
O7 | C22 | C23 | 109.2(13) | C67 | N11 | C69 | 109(3) | |
O7 | C22 | C24 | 108.7(13) | N11 | C65 | C66 | 99(2) | |
C21 | C22 | C23 | 108.4(13) | N11 | C67 | C68 | 118(2) | |
C21 | C22 | C24 | 113.2(15) | C70 | C69 | N11 | 107(2) | |
C23 | C22 | C24 | 108.3(14) | C35 | N6 | C33 | 111.8(14) | |
O10 | C25 | O9 | 117.8(11) | C37 | N6 | C33 | 113.6(14) | |
O10 | C25 | O11 | 121.0(12) | C37 | N6 | C35 | 112.7(15) | |
O11 | C25 | O9 | 121.2(11) | C34 | C33 | N6 | 111.8(14) | |
O12 | C26 | O13 | 122.5(11) | C36 | C35 | N6 | 113.3(16) | |
O14 | C26 | O12 | 120.9(12) | C38 | C37 | N6 | 120(2) | |
O14 | C26 | O13 | 116.5(11) | C27 | N5 | C29 | 115(2) | |
Zn13 | Zn10 | Zn16 | 106.39(6) | C31 | N5 | C27 | 115(2) | |
Zn17 | Zn10 | Zn13 | 171.32(6) | C31 | N5 | C29 | 103.0(17) | |
Zn17 | Zn10 | Zn16 | 73.30(5) | N5 | C27 | C28 | 112.8(15) | |
Zn17 | Zn10 | Zn18 | 107.21(6) | C30 | C29 | N5 | 109(3) | |
Zn18 | Zn10 | Zn13 | 74.54(5) | N5 | C31 | C32 | 109(3) | |
Zn18 | Zn10 | Zn16 | 170.84(7) | O29 | C77 | C78 | 118(2) | |
O15 | Zn10 | Zn13 | 98.9(2) | O29 | C77 | C79 | 123(2) | |
O15 | Zn10 | Zn16 | 129.4(2) | C79 | C77 | C78 | 120(2) | |
O15 | Zn10 | Zn17 | 87.5(2) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
Zn1 | O9 | C25 | O10 | -178.0(9) | Zn12 | O17 | C48 | C47 | -160.6(9) | |
Zn1 | O9 | C25 | O11 | 4(2) | Zn12 | O17 | C48 | C49 | 78.5(13) | |
Zn1 | O13 | C26 | O12 | -1.7(18) | Zn12 | O17 | C48 | C50 | -44.2(18) | |
Zn1 | O13 | C26 | O14 | 179.5(8) | Zn12 | O23 | C63 | O24 | 174.6(9) | |
Zn2 | O2 | C4 | C3 | 42(2) | Zn12 | O23 | C63 | O25 | -5.5(15) | |
Zn2 | O2 | C4 | C5 | 153.7(17) | Zn13 | O17 | C48 | C47 | 42.9(12) | |
Zn2 | O2 | C4 | C6 | -87(2) | Zn13 | O17 | C48 | C49 | -78.0(11) | |
Zn2 | O9 | C25 | O10 | 67.5(15) | Zn13 | O17 | C48 | C50 | 159.3(12) | |
Zn2 | O9 | C25 | O11 | -110.5(12) | Zn13 | O25 | C63 | O23 | 76.3(12) | |
Zn2 | N1 | C3 | C4 | 34.6(19) | Zn13 | O25 | C63 | O24 | -103.8(12) | |
Zn3 | O2 | C4 | C3 | -163.0(15) | Zn13 | O27 | C64 | O26 | -13.1(18) | |
Zn3 | O2 | C4 | C5 | -51(2) | Zn13 | O27 | C64 | O28 | 169.7(8) | |
Zn3 | O2 | C4 | C6 | 68(3) | Zn13 | N8 | C47 | C48 | 29.0(15) | |
Zn3 | O3 | C10 | C9 | 160.3(13) | Zn14 | O20 | C60 | C59 | -40.9(13) | |
Zn3 | O3 | C10 | C11 | -77(2) | Zn14 | O20 | C60 | C61 | 82.7(13) | |
Zn3 | O3 | C10 | C12 | 47(2) | Zn14 | O20 | C60 | C62 | -156.7(12) | |
Zn3 | O10 | C25 | O9 | 4.0(17) | Zn14 | N10 | C59 | C60 | -31.0(16) | |
Zn3 | O10 | C25 | O11 | -178.0(10) | Zn15 | O20 | C60 | C59 | 165.5(9) | |
Zn4 | O3 | C10 | C9 | -30(2) | Zn15 | O20 | C60 | C61 | -70.9(15) | |
Zn4 | O3 | C10 | C11 | 93.1(17) | Zn15 | O20 | C60 | C62 | 49.7(17) | |
Zn4 | O3 | C10 | C12 | -142.8(15) | Zn15 | O21 | C54 | C53 | -157.4(11) | |
Zn4 | O9 | C25 | O10 | -77.4(13) | Zn15 | O21 | C54 | C55 | 75.0(18) | |
Zn4 | O9 | C25 | O11 | 104.6(13) | Zn15 | O21 | C54 | C56 | -44(2) | |
Zn4 | O12 | C26 | O13 | 12.7(19) | Zn15 | O28 | C64 | O26 | -0.7(14) | |
Zn4 | O12 | C26 | O14 | -168.5(9) | Zn15 | O28 | C64 | O27 | 176.8(9) | |
Zn4 | N2 | C9 | C10 | -33(2) | Zn16 | O21 | C54 | C53 | 20.4(17) | |
Zn5 | O6 | C16 | C15 | -43.7(14) | Zn16 | O21 | C54 | C55 | -107.2(16) | |
Zn5 | O6 | C16 | C17 | 82.1(13) | Zn16 | O21 | C54 | C56 | 134.1(13) | |
Zn5 | O6 | C16 | C18 | -158.0(12) | Zn16 | O24 | C63 | O23 | 167.8(9) | |
Zn5 | O11 | C25 | O9 | 11(2) | Zn16 | O24 | C63 | O25 | -12.1(18) | |
Zn5 | O11 | C25 | O10 | -167.0(10) | Zn16 | O26 | C64 | O27 | -101.7(12) | |
Zn5 | O13 | C26 | O12 | 102.8(12) | Zn16 | O26 | C64 | O28 | 75.7(11) | |
Zn5 | O13 | C26 | O14 | -76.1(12) | Zn16 | N9 | C53 | C54 | 39.3(16) | |
Zn5 | N3 | C15 | C16 | -24.7(17) | N7 | C41 | C42 | O16 | 42.1(17) | |
Zn6 | O6 | C16 | C15 | 159.8(10) | N7 | C41 | C42 | C43 | 159.8(13) | |
Zn6 | O6 | C16 | C17 | -74.4(15) | N7 | C41 | C42 | C44 | -79.4(16) | |
Zn6 | O6 | C16 | C18 | 45.5(18) | N8 | C47 | C48 | O17 | -49.3(17) | |
Zn6 | O7 | C22 | C21 | -164.6(9) | N8 | C47 | C48 | C49 | 68.6(17) | |
Zn6 | O7 | C22 | C23 | -46.4(16) | N8 | C47 | C48 | C50 | -170.2(14) | |
Zn6 | O7 | C22 | C24 | 71.6(17) | N9 | C53 | C54 | O21 | -42(2) | |
Zn6 | O14 | C26 | O12 | -174.3(10) | N9 | C53 | C54 | C55 | 85(2) | |
Zn6 | O14 | C26 | O13 | 4.6(15) | N9 | C53 | C54 | C56 | -156.5(15) | |
Zn7 | O7 | C22 | C21 | 30.4(14) | N10 | C59 | C60 | O20 | 49.9(17) | |
Zn7 | O7 | C22 | C23 | 148.6(11) | N10 | C59 | C60 | C61 | -70.7(18) | |
Zn7 | O7 | C22 | C24 | -93.5(15) | N10 | C59 | C60 | C62 | 166.7(14) | |
Zn7 | N4 | C21 | C22 | 32.7(14) | C39 | N7 | C41 | C42 | -153.8(13) | |
N1 | C3 | C4 | O2 | -53(3) | C40 | N7 | C41 | C42 | 85.3(17) | |
N1 | C3 | C4 | C5 | -170.0(19) | C45 | N8 | C47 | C48 | -92.7(15) | |
N1 | C3 | C4 | C6 | 70(2) | C46 | N8 | C47 | C48 | 147.3(13) | |
N2 | C9 | C10 | O3 | 44(3) | C51 | N9 | C53 | C54 | -80.7(18) | |
N2 | C9 | C10 | C11 | -76(2) | C52 | N9 | C53 | C54 | 158.3(14) | |
N2 | C9 | C10 | C12 | 158(2) | C57 | N10 | C59 | C60 | 93.2(16) | |
N3 | C15 | C16 | O6 | 46.1(19) | C58 | N10 | C59 | C60 | -148.2(14) | |
N3 | C15 | C16 | C17 | -76.3(19) | C71 | N12 | C73 | C74 | -67.4(19) | |
N3 | C15 | C16 | C18 | 159.8(16) | C71 | N12 | C75 | C76 | 51.7(18) | |
N4 | C21 | C22 | O7 | -43.5(16) | C73 | N12 | C71 | C72 | -70.4(19) | |
N4 | C21 | C22 | C23 | -162.2(12) | C73 | N12 | C75 | C76 | -178.0(14) | |
N4 | C21 | C22 | C24 | 77.6(16) | C75 | N12 | C71 | C72 | 56.8(18) | |
C1 | N1 | C3 | C4 | 150.6(18) | C75 | N12 | C73 | C74 | 162.3(15) | |
C2 | N1 | C3 | C4 | -86(2) | C65 | N11 | C67 | C68 | 59(6) | |
C7 | N2 | C9 | C10 | -153.5(19) | C65 | N11 | C69 | C70 | 171(2) | |
C8 | N2 | C9 | C10 | 85(2) | C67 | N11 | C65 | C66 | 74(3) | |
C13 | N3 | C15 | C16 | 95.4(17) | C67 | N11 | C69 | C70 | -61(3) | |
C14 | N3 | C15 | C16 | -144.6(15) | C69 | N11 | C65 | C66 | -167.6(15) | |
C19 | N4 | C21 | C22 | 153.7(12) | C69 | N11 | C67 | C68 | -53(5) | |
C20 | N4 | C21 | C22 | -86.9(17) | C33 | N6 | C35 | C36 | 73(2) | |
Zn10 | O25 | C63 | O23 | 179.1(8) | C33 | N6 | C37 | C38 | -56(2) | |
Zn10 | O25 | C63 | O24 | -1.0(18) | C35 | N6 | C33 | C34 | 78(2) | |
Zn10 | O26 | C64 | O27 | -1.9(18) | C35 | N6 | C37 | C38 | 175(2) | |
Zn10 | O26 | C64 | O28 | 175.5(8) | C37 | N6 | C33 | C34 | -51(2) | |
Zn11 | O16 | C42 | C41 | -28.5(13) | C37 | N6 | C35 | C36 | -157.4(19) | |
Zn11 | O16 | C42 | C43 | -146.8(10) | C27 | N5 | C29 | C30 | -66(3) | |
Zn11 | O16 | C42 | C44 | 95.2(13) | C27 | N5 | C31 | C32 | 63(3) | |
Zn11 | N7 | C41 | C42 | -32.1(15) | C29 | N5 | C27 | C28 | -58(3) | |
Zn12 | O16 | C42 | C41 | 164.4(9) | C29 | N5 | C31 | C32 | -172(3) | |
Zn12 | O16 | C42 | C43 | 46.1(15) | C31 | N5 | C27 | C28 | 61(3) | |
Zn12 | O16 | C42 | C44 | -71.9(15) | C31 | N5 | C29 | C30 | 169(3) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H1 | 6220(90) | 4790(40) | 7280(30) | 10(30) |
H4 | 4910 | 5277 | 5655 | 27 |
H5 | 8471 | 5018 | 6978 | 30 |
H8 | 5616 | 5749 | 6849 | 29 |
H1A | 5912 | 4187 | 8019 | 103 |
H1B | 5541 | 3675 | 8292 | 103 |
H1C | 5040 | 3865 | 7637 | 103 |
H2A | 7965 | 3296 | 7867 | 165 |
H2B | 7115 | 3301 | 8402 | 165 |
H2C | 7733 | 3790 | 8232 | 165 |
H3A | 6113 | 2889 | 7471 | 101 |
H3B | 5358 | 3250 | 7068 | 101 |
H5A | 5367 | 2864 | 6122 | 159 |
H5B | 5821 | 2442 | 6576 | 159 |
H5C | 6406 | 2561 | 5946 | 159 |
H6A | 7965 | 2646 | 6360 | 138 |
H6B | 7850 | 2649 | 7099 | 138 |
H6C | 8344 | 3111 | 6761 | 138 |
H7A | 3362 | 4681 | 5089 | 60 |
H7B | 2914 | 4773 | 4388 | 60 |
H7C | 3685 | 5165 | 4729 | 60 |
H8A | 4419 | 5092 | 3783 | 138 |
H8B | 4332 | 4552 | 3507 | 138 |
H8C | 5461 | 4754 | 3778 | 138 |
H9A | 3836 | 3962 | 4036 | 77 |
H9B | 3763 | 3958 | 4777 | 77 |
H11A | 5846 | 4018 | 3676 | 217 |
H11B | 5566 | 3453 | 3598 | 217 |
H11C | 6636 | 3616 | 3981 | 217 |
H12A | 5396 | 2973 | 4628 | 188 |
H12B | 4179 | 3144 | 4511 | 188 |
H12C | 4786 | 3238 | 5173 | 188 |
H13A | 10819 | 4630 | 6259 | 66 |
H13B | 11940 | 4905 | 6375 | 66 |
H13C | 11327 | 4928 | 5704 | 66 |
H14A | 10150 | 5611 | 7164 | 70 |
H14B | 11403 | 5487 | 7179 | 70 |
H14C | 10542 | 5056 | 7187 | 70 |
H15A | 11913 | 5737 | 6012 | 51 |
H15B | 11132 | 6074 | 6394 | 51 |
H17A | 10531 | 5383 | 4966 | 80 |
H17B | 11639 | 5671 | 4920 | 80 |
H17C | 10574 | 5874 | 4567 | 80 |
H18A | 10579 | 6658 | 5034 | 107 |
H18B | 11726 | 6543 | 5364 | 107 |
H18C | 10752 | 6707 | 5775 | 107 |
H19A | 4838 | 6613 | 7116 | 68 |
H19B | 5426 | 7115 | 7293 | 68 |
H19C | 6100 | 6620 | 7284 | 68 |
H20A | 4865 | 7156 | 5669 | 99 |
H20B | 4652 | 7439 | 6303 | 99 |
H20C | 4123 | 6916 | 6174 | 99 |
H21A | 7180 | 7121 | 6749 | 48 |
H21B | 6475 | 7540 | 6417 | 48 |
H23A | 8830 | 7134 | 6220 | 67 |
H23B | 8383 | 7670 | 6079 | 67 |
H23C | 8803 | 7343 | 5524 | 67 |
H24A | 7292 | 7414 | 4900 | 85 |
H24B | 6562 | 7720 | 5351 | 85 |
H24C | 6146 | 7209 | 5078 | 85 |
H15 | 4127 | 9140 | 3248 | 26 |
H18 | 1250 | 9876 | 3096 | 25 |
H19 | 3485 | 10086 | 2708 | 28 |
H22 | 4825 | 9659 | 4417 | 31 |
H39A | 3646 | 8204 | 2865 | 69 |
H39B | 4475 | 7761 | 2932 | 69 |
H39C | 4873 | 8305 | 3074 | 69 |
H40A | 5621 | 7934 | 3929 | 88 |
H40B | 4954 | 7446 | 4038 | 88 |
H40C | 4947 | 7876 | 4541 | 88 |
H41A | 2547 | 7772 | 3464 | 46 |
H41B | 3252 | 7371 | 3831 | 46 |
H43A | 903 | 7671 | 4658 | 68 |
H43B | 1333 | 7266 | 4196 | 68 |
H43C | 961 | 7786 | 3929 | 68 |
H44A | 3639 | 7709 | 5076 | 71 |
H44B | 3039 | 7212 | 4887 | 71 |
H44C | 2471 | 7600 | 5320 | 71 |
H45A | -1512 | 10033 | 4369 | 53 |
H45B | -2254 | 9994 | 3743 | 53 |
H45C | -1154 | 10293 | 3745 | 53 |
H46A | -653 | 9825 | 2874 | 51 |
H46B | -1731 | 9511 | 2889 | 51 |
H46C | -593 | 9244 | 2913 | 51 |
H47A | -1288 | 8854 | 3671 | 45 |
H47B | -2154 | 9162 | 4028 | 45 |
H49A | -792 | 9176 | 5581 | 83 |
H49B | -1895 | 9323 | 5221 | 83 |
H49C | -830 | 9628 | 5111 | 83 |
H50A | -1023 | 8220 | 4422 | 80 |
H50B | -2038 | 8445 | 4746 | 80 |
H50C | -966 | 8326 | 5155 | 80 |
H51A | 4347 | 10431 | 6326 | 65 |
H51B | 5599 | 10392 | 6513 | 65 |
H51C | 4961 | 9925 | 6248 | 65 |
H52A | 6056 | 9771 | 5466 | 62 |
H52B | 6846 | 10205 | 5677 | 62 |
H52C | 6367 | 10179 | 4974 | 62 |
H53A | 5999 | 11053 | 5849 | 51 |
H53B | 5969 | 10966 | 5114 | 51 |
H55A | 3682 | 11708 | 5911 | 120 |
H55B | 4797 | 11573 | 6265 | 120 |
H55C | 3854 | 11179 | 6208 | 120 |
H56A | 5176 | 11627 | 4621 | 99 |
H56B | 5683 | 11849 | 5258 | 99 |
H56C | 4476 | 11979 | 5035 | 99 |
H57A | 1982 | 11061 | 1726 | 76 |
H57B | 2654 | 11526 | 1523 | 76 |
H57C | 1789 | 11577 | 2046 | 76 |
H58A | 4571 | 10881 | 2373 | 73 |
H58B | 4402 | 11233 | 1783 | 73 |
H58C | 3766 | 10728 | 1805 | 73 |
H59A | 3497 | 11967 | 2368 | 53 |
H59B | 4343 | 11651 | 2775 | 53 |
H61A | 1408 | 11759 | 2955 | 79 |
H61B | 1855 | 12297 | 2849 | 79 |
H61C | 1560 | 12125 | 3532 | 79 |
H62A | 3336 | 12338 | 3962 | 80 |
H62B | 3802 | 12497 | 3310 | 80 |
H62C | 4394 | 12084 | 3723 | 80 |
H12 | 2437 | 8858 | 6377 | 41 |
H71A | 2645 | 8278 | 7090 | 45 |
H71B | 1891 | 8688 | 7361 | 45 |
H72A | 4088 | 8622 | 7712 | 57 |
H72B | 3173 | 8371 | 8099 | 57 |
H72C | 3215 | 8951 | 8037 | 57 |
H73A | 3079 | 9566 | 7271 | 56 |
H73B | 3032 | 9671 | 6536 | 56 |
H74A | 1176 | 9426 | 6525 | 108 |
H74B | 1438 | 9930 | 6873 | 108 |
H74C | 1278 | 9445 | 7270 | 108 |
H75A | 4550 | 9006 | 6866 | 49 |
H75B | 4126 | 9095 | 6160 | 49 |
H76A | 3689 | 8236 | 6109 | 75 |
H76B | 4332 | 8177 | 6767 | 75 |
H76C | 4946 | 8349 | 6167 | 75 |
H11 | 451 | 11266 | 5194 | 64 |
H65A | -1515 | 10960 | 5618 | 114 |
H65B | -776 | 10643 | 5169 | 114 |
H66A | -1778 | 11177 | 4385 | 139 |
H66B | -668 | 11464 | 4484 | 139 |
H66C | -1699 | 11639 | 4839 | 139 |
H67A | -454 | 11893 | 5574 | 209 |
H67B | 622 | 11759 | 5964 | 209 |
H68A | -1454 | 11545 | 6350 | 198 |
H68B | -710 | 11978 | 6618 | 198 |
H68C | -368 | 11425 | 6744 | 198 |
H69A | -44 | 10737 | 6381 | 102 |
H69B | 475 | 10466 | 5804 | 102 |
H70A | 1925 | 11171 | 5984 | 190 |
H70B | 2081 | 10662 | 6340 | 190 |
H70C | 1565 | 11115 | 6687 | 190 |
H6 | 7403 | 6121 | 3751 | 46 |
H33A | 7274 | 6720 | 3027 | 57 |
H33B | 8009 | 6313 | 2726 | 57 |
H34A | 6854 | 6487 | 1928 | 113 |
H34B | 5867 | 6555 | 2369 | 113 |
H34C | 6295 | 6021 | 2218 | 113 |
H35A | 6947 | 5281 | 3493 | 78 |
H35B | 7083 | 5434 | 2782 | 78 |
H36A | 8850 | 5612 | 2974 | 139 |
H36B | 8646 | 5085 | 3264 | 139 |
H36C | 8741 | 5552 | 3710 | 139 |
H37A | 5394 | 5944 | 3160 | 71 |
H37B | 5726 | 5814 | 3865 | 71 |
H38A | 4621 | 6484 | 3660 | 165 |
H38B | 5690 | 6760 | 3477 | 165 |
H38C | 5594 | 6545 | 4165 | 165 |
H5D | 9328 | 3586 | 4775 | 80 |
H27A | 9813 | 3147 | 3922 | 80 |
H27B | 10470 | 2973 | 4540 | 80 |
H28A | 11632 | 3044 | 3672 | 136 |
H28B | 12025 | 3398 | 4229 | 136 |
H28C | 11372 | 3614 | 3632 | 136 |
H29A | 11476 | 3929 | 4875 | 116 |
H29B | 10506 | 4176 | 5225 | 116 |
H30A | 11375 | 3248 | 5425 | 194 |
H30B | 10200 | 3375 | 5644 | 194 |
H30C | 11216 | 3668 | 5929 | 194 |
H31A | 10437 | 4186 | 3953 | 122 |
H31B | 9583 | 4378 | 4432 | 122 |
H32A | 9078 | 3715 | 3409 | 229 |
H32B | 8657 | 4263 | 3444 | 229 |
H32C | 8224 | 3861 | 3909 | 229 |
H78A | 1568 | 7478 | 8406 | 175 |
H78B | 721 | 7417 | 7829 | 175 |
H78C | 1500 | 7880 | 7865 | 175 |
H79A | 2403 | 6855 | 6874 | 241 |
H79B | 1205 | 6910 | 7099 | 241 |
H79C | 2041 | 6567 | 7478 | 241 |
Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
---|---|---|---|---|---|---|---|
Br1B | 0.75 | Br1A | 0.25 |
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.
Crystal structure determination of [mo_B0381_0m]
Crystal Data for C79H190Br16N12O29Zn18 (M =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)°, V = 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.