rudi004

Table 1 Crystal data and structure refinement for rudi004.
Identification code rudi004
Empirical formula C30H34B22Cl22Ni
Formula weight 1471.00
Temperature/K 100.00
Crystal system triclinic
Space group P-1
a/Å 11.9319(4)
b/Å 13.0302(4)
c/Å 19.2173(6)
α/° 93.964(2)
β/° 98.5600(10)
γ/° 97.1400(10)
Volume/Å3 2919.90(16)
Z 2
ρcalcg/cm3 1.673
μ/mm‑1 9.978
F(000) 1452.0
Crystal size/mm3 0.276 × 0.233 × 0.146
Radiation CuKα (λ = 1.54178)
2Θ range for data collection/° 4.668 to 149.082
Index ranges -14 ≤ h ≤ 14, -15 ≤ k ≤ 16, -23 ≤ l ≤ 23
Reflections collected 93351
Independent reflections 11733 [Rint = 0.0538, Rsigma = 0.0307]
Data/restraints/parameters 11733/468/745
Goodness-of-fit on F2 1.033
Final R indexes [I>=2σ (I)] R1 = 0.0385, wR2 = 0.0999
Final R indexes [all data] R1 = 0.0442, wR2 = 0.1038
Largest diff. peak/hole / e Å-3 0.91/-0.69

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for rudi004. Ueq is defined as 1/3 of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Ni17558.9(4)3802.5(3)7527.3(2)12.6(1)
C15789(2)4283.9(19)7443.4(13)12.8(5)
C26463(2)5013.1(19)7127.1(14)14.3(5)
C37496(2)5539.0(19)7509.3(14)14.3(5)
C47842(2)5315(2)8209.1(14)14.8(5)
C57164(2)4581(2)8522.9(13)14.1(5)
C66112(2)4057.6(19)8147.9(13)12.5(5)
C75367(2)3295(2)8480.1(14)17.6(6)
C87216(2)2193(2)6960.2(15)17.1(5)
C97681(2)2122(2)7668.5(15)19.2(6)
C108746(2)2693(2)7959.5(16)20.6(6)
C119324(2)3347(2)7540.5(15)19.5(6)
C128857(2)3413(2)6833.7(15)16.5(5)
C137805(2)2821.9(19)6520.7(14)15.2(5)
C147341(2)2853(2)5758.6(15)18.9(6)
Cl14932.5(5)8208.6(5)9865.7(3)19.53(14)
Cl22663.7(6)9622.6(5)9212.9(3)18.22(14)
Cl31787.2(6)8760.7(5)7377.6(3)18.09(14)
Cl43432.4(6)6786.3(5)6914.0(3)20.82(14)
Cl55395.1(5)6473.2(5)8463.6(4)22.84(15)
Cl62011.5(5)7439.0(5)10282.2(3)18.18(14)
Cl7-23.2(5)7750.4(5)8687.8(3)15.75(13)
Cl8466.4(5)5958.4(5)7255.4(3)14.39(13)
Cl92785.5(6)4527.2(5)7925.2(3)19.12(14)
Cl103746.4(6)5418.2(5)9793.4(3)20.69(14)
Cl11709.3(5)5170.0(5)9076.9(3)16.91(13)
C153572(2)7914(2)8378.8(13)13.2(5)
B13760(3)7600(2)9238.5(16)14.0(6)
B22634(2)8307(2)8905.9(15)12.8(6)
B32167(3)7872(2)7985.5(15)12.4(6)
B43011(3)6887(2)7756.9(15)13.4(6)
B53989(3)6726(2)8529.2(16)15.4(6)
B62355(2)7245(2)9412.7(15)12.3(6)
B71363(2)7408(2)8639.9(14)10.5(5)
B81600(2)6526(2)7933.5(15)11.6(5)
B92734(2)5819(2)8266.3(15)12.6(6)
B103199(2)6261(2)9183.3(15)12.8(6)
B111715(2)6144(2)8815.0(15)12.1(6)
Cl122715.6(5)58.2(5)3985.2(3)16.85(13)
Cl131987.9(5)-224.2(5)5710.1(3)16.92(13)
Cl14-33.6(5)1479.7(5)5985.5(3)15.68(13)
Cl15-561.1(5)2859.1(5)4435.9(3)16.25(13)
Cl161176.7(5)1944.6(5)3200.2(3)16.63(13)
Cl174215.8(5)2756.1(5)3964.3(3)18.60(14)
Cl184720.4(5)1286.6(5)5548.6(4)21.29(14)
Cl193000.4(6)2271.0(5)6822.6(3)19.76(14)
Cl201380.2(6)4228.1(5)6009.1(3)17.54(13)
Cl212104.9(6)4509.3(5)4257.5(3)16.55(13)
Cl224324.6(5)4110.6(5)5696.4(3)19.15(14)
C161117(2)1292.7(18)4685.3(13)10.0(5)
B122466(2)1149(2)4510.8(15)11.8(5)
B132094(2)1004(2)5373.8(15)12.5(6)
B141085(2)1875(2)5509.7(15)11.3(5)
B15811(2)2550(2)4735.9(15)10.8(5)
B161678(2)2100(2)4117.0(15)12.5(6)
B173146(2)2443(2)4497.0(15)12.0(5)
B183403(3)1759(2)5272.5(16)13.9(6)
B192550(3)2213(2)5895.3(15)13.1(6)
B201748(3)3168(2)5500.6(15)12.0(6)
B212116(2)3298(2)4635.0(15)10.8(5)
B223192(2)3100(2)5351.3(15)12.2(6)
C175829(3)10122(2)8680.4(17)30.8(7)
C184963(3)10518(2)8261(2)34.0(8)
C194699(3)10233(3)7549(2)36.3(8)
C205298(3)9543(3)7249.4(18)34.5(8)
C216159(3)9131(3)7643.7(19)33.4(8)
C226437(3)9413(3)8376(2)32.3(7)
C237324(3)8935(3)8832(3)51.4(11)
C249473(4)8563(4)607(3)37.6(6)
C2510128(5)9286(4)1092(3)40.2(7)
C269927(5)9371(4)1785(3)41.6(7)
C279051(5)8741(4)1980(3)40.8(7)
C288415(4)8007(4)1504(3)40.2(7)
C298594(5)7892(4)797(3)40.0(6)
C307784(4)7136(3)298(3)46.8(11)
C24A8458(15)7959(14)819(10)39.8(7)
C25A9428(15)8351(13)580(10)39.0(7)
C26A10235(15)9057(13)989(10)39.8(8)
C27A10100(16)9425(15)1654(10)40.5(8)
C28A9160(15)8959(14)1928(10)40.6(8)
C29A8302(13)8263(13)1510(9)39.9(7)
C30A7111(12)7796(12)1586(9)34.6(16)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for rudi004. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Ni111.7(2)11.7(2)15.2(2)1.87(17)2.96(17)3.18(17)
C110.9(13)13.9(12)14.1(12)2.1(10)0.9(10)4.6(10)
C216.6(14)13.2(12)14.4(12)4.7(10)2.5(10)5.5(10)
C312.1(13)10.7(12)21.0(13)2.8(10)4.1(10)2.6(9)
C410.3(13)14.7(12)18.5(13)-0.5(10)-0.2(10)2.1(10)
C514.2(13)15.8(12)12.5(12)0.1(10)-0.1(10)6.4(10)
C611.0(13)13.5(12)14.4(12)2.4(10)3.2(10)5.1(10)
C715.2(14)19.6(13)18.1(13)8.8(11)0.3(10)1.2(10)
C815.1(14)12.2(12)24.4(14)-1.0(10)6.9(11)0.3(10)
C923.6(15)13.3(13)24.0(14)6.5(11)8.6(12)6.7(11)
C1022.3(15)18.1(13)23.3(14)3.7(11)3.0(11)10.3(11)
C1112.3(14)17.6(13)27.9(15)-3.6(11)0.8(11)5.1(10)
C1212.6(13)14.0(12)24.6(14)0.2(10)8.1(11)3.2(10)
C1315.8(14)8.6(11)22.5(14)-1.3(10)6.2(11)3.9(10)
C1421.0(15)13.9(13)22.3(14)1.8(11)6.0(11)1.3(11)
Cl113.0(3)24.1(3)18.6(3)-3.4(2)-4.4(2)2.6(2)
Cl221.0(3)13.7(3)19.5(3)-1.4(2)0.8(2)5.0(2)
Cl321.4(3)16.5(3)16.0(3)7.1(2)-0.2(2)2.0(2)
Cl421.9(4)25.5(3)15.6(3)-1.1(2)8.6(3)0.7(3)
Cl510.6(3)26.8(3)31.1(4)-5.2(3)3.4(3)6.7(3)
Cl619.3(3)26.8(3)10.5(3)3.5(2)2.4(2)9.9(3)
Cl710.2(3)20.4(3)18.1(3)4.3(2)1.3(2)7.6(2)
Cl813.7(3)14.8(3)12.8(3)2.2(2)-3.2(2)0.6(2)
Cl921.9(3)13.2(3)21.9(3)-1.7(2)-0.3(3)7.2(2)
Cl1020.7(3)24.0(3)18.7(3)6.4(3)-3.2(2)13.4(3)
Cl1114.2(3)17.9(3)19.0(3)9.5(2)1.2(2)1.1(2)
C1510.9(13)14.8(12)13.6(12)-0.2(10)1.7(10)2.7(10)
B110.5(15)16.7(14)15.8(14)0.4(11)1.9(11)6.0(11)
B211.5(15)14.9(14)12.7(13)0.2(11)2.3(11)5.0(11)
B312.4(15)13.4(13)11.5(13)1.4(10)2.1(11)1.9(11)
B411.2(15)14.7(14)14.2(14)-0.9(11)2.5(11)2.3(11)
B59.9(15)17.3(14)18.9(15)-1.7(12)1.5(11)4.1(11)
B69.9(14)15.5(14)11.9(13)2.7(11)-0.7(10)5.6(11)
B79.0(14)12.5(13)10.0(13)2.6(10)0.1(10)2.7(10)
B89.5(14)12.6(13)13.0(13)3.5(11)0.8(10)2.8(10)
B910.9(14)12.9(13)13.7(13)1.4(11)-1.4(11)3.9(11)
B109.5(14)15.8(14)13.4(14)0.7(11)0.6(11)5.3(11)
B1111.7(15)14.5(13)10.5(13)5.0(11)-1.0(10)4.0(11)
Cl1217.4(3)12.2(3)22.2(3)0.4(2)6.8(2)3.2(2)
Cl1318.2(3)12.0(3)21.0(3)8.8(2)1.5(2)1.5(2)
Cl1415.4(3)15.7(3)17.1(3)4.1(2)7.3(2)-0.4(2)
Cl1511.7(3)17.6(3)20.1(3)6.0(2)0.6(2)4.7(2)
Cl1619.0(3)18.5(3)11.5(3)2.6(2)-1.1(2)2.7(2)
Cl1715.8(3)19.0(3)22.7(3)4.7(2)9.7(2)-0.1(2)
Cl1810.8(3)22.4(3)29.9(4)7.4(3)-3.3(3)4.2(2)
Cl1924.5(4)20.9(3)11.5(3)4.5(2)-3.2(2)-0.7(3)
Cl2022.6(3)12.8(3)17.6(3)-1.5(2)7.0(2)1.0(2)
Cl2122.5(3)10.8(3)17.6(3)7.0(2)5.0(2)1.7(2)
Cl2216.3(3)16.7(3)20.4(3)1.9(2)-2.3(2)-7.2(2)
C168.7(12)9.5(11)11.5(11)2.9(9)-0.2(9)0.9(9)
B127.9(14)12.8(13)15.0(14)3.7(11)1.3(10)1.7(10)
B137.3(14)14.3(13)16.0(14)5.1(11)2.0(11)-1.0(10)
B1412.7(15)9.8(13)11.3(13)3.3(10)0.1(10)1.3(10)
B1511.8(14)8.6(12)12.0(13)2.3(10)1.5(10)0.8(10)
B1611.3(15)12.1(13)14.1(14)3.3(11)2.3(11)0.8(11)
B1710.9(14)12.0(13)13.4(14)3.3(11)1.9(11)1.6(10)
B1811.5(15)13.8(13)15.9(14)7.1(11)0.4(11)-0.8(11)
B1913.4(15)13.6(13)11.9(13)4.0(11)0.6(11)0.0(11)
B2014.1(15)11.0(13)10.2(13)3.7(10)0.1(10)-0.6(11)
B2110.6(14)10.4(13)11.6(13)2.4(10)2.3(10)0.6(10)
B2210.4(14)10.9(13)13.7(13)2.7(10)-0.6(11)-2.3(10)
C1739(2)24.3(16)26.7(16)-0.9(13)10.4(14)-10.4(14)
C1839(2)15.8(14)52(2)5.8(14)24.3(17)1.1(13)
C1932.5(19)27.6(17)50(2)20.1(16)8.1(16)-0.3(14)
C2041(2)33.0(18)28.7(17)5.6(14)10.4(15)-5.3(15)
C2133.5(19)25.9(16)45(2)0.5(14)22.9(16)0.3(14)
C2218.4(16)29.2(17)48(2)11.5(15)5.3(14)-4.8(13)
C2326(2)49(2)75(3)21(2)-7.1(19)-3.6(17)
C2444.5(13)30.6(13)46.4(13)12.8(11)17.6(11)21.1(11)
C2546.6(13)32.5(13)49.1(14)11.7(11)17.0(11)19.9(11)
C2649.2(14)33.4(13)49.4(14)11.2(12)14.8(12)21.3(11)
C2750.4(13)33.3(14)47.5(13)15.3(11)17.9(11)21.3(11)
C2848.1(13)31.1(13)49.9(13)18.1(11)18.1(11)18.1(11)
C2946.4(13)30.3(12)50.1(12)13.9(11)13.2(11)19.0(10)
C3052(2)28.5(19)55(2)5.1(17)-6.1(19)3.8(17)
C24A46.7(14)30.6(13)49.3(13)13.9(12)15.2(12)19.0(12)
C25A45.8(14)31.1(14)48.0(14)12.8(12)16.3(12)20.4(12)
C26A46.8(14)32.2(14)48.3(14)12.0(13)16.9(12)20.7(13)
C27A48.5(14)32.7(14)48.5(14)12.9(13)16.9(13)20.7(12)
C28A49.4(14)32.1(14)48.5(14)14.7(13)17.3(12)20.2(12)
C29A47.9(14)31.0(14)49.0(14)15.5(12)17.5(12)19.3(12)
C30A43(3)27(3)44(3)21(3)20(3)19(3)

 

Table 4 Bond Lengths for rudi004.
AtomAtomLength/Å AtomAtomLength/Å
Ni1C12.263(3) B9B111.794(4)
Ni1C22.274(2) B10B111.790(4)
Ni1C32.276(3) Cl12B121.768(3)
Ni1C42.250(3) Cl13B131.764(3)
Ni1C52.243(3) Cl14B141.772(3)
Ni1C62.284(3) Cl15B151.758(3)
Ni1C82.256(3) Cl16B161.763(3)
Ni1C92.245(3) Cl17B171.778(3)
Ni1C102.261(3) Cl18B181.780(3)
Ni1C112.255(3) Cl19B191.777(3)
Ni1C122.270(3) Cl20B201.774(3)
Ni1C132.320(3) Cl21B211.783(3)
C1C21.399(4) Cl22B221.780(3)
C1C61.413(3) C16B121.721(4)
C2C31.407(4) C16B131.723(4)
C3C41.408(4) C16B141.717(4)
C4C51.402(4) C16B151.722(4)
C5C61.418(4) C16B161.717(4)
C6C71.491(4) B12B131.795(4)
C8C91.405(4) B12B161.789(4)
C8C131.417(4) B12B171.782(4)
C9C101.406(4) B12B181.777(4)
C10C111.401(4) B13B141.789(4)
C11C121.402(4) B13B181.783(4)
C12C131.415(4) B13B191.785(4)
C13C141.492(4) B14B151.788(4)
Cl1B11.769(3) B14B191.782(4)
Cl2B21.769(3) B14B201.773(4)
Cl3B31.753(3) B15B161.803(4)
Cl4B41.768(3) B15B201.784(4)
Cl5B51.770(3) B15B211.776(4)
Cl6B61.787(3) B16B171.783(4)
Cl7B71.779(3) B16B211.769(4)
Cl8B81.780(3) B17B181.797(4)
Cl9B91.775(3) B17B211.793(4)
Cl10B101.771(3) B17B221.788(4)
Cl11B111.787(3) B18B191.798(4)
C15B11.719(4) B18B221.797(4)
C15B21.717(4) B19B201.803(4)
C15B31.725(4) B19B221.789(4)
C15B41.728(4) B20B211.796(4)
C15B51.715(4) B20B221.800(4)
B1B21.788(4) B21B221.793(4)
B1B51.790(4) C17C181.388(5)
B1B61.770(4) C17C221.393(5)
B1B101.779(4) C18C191.373(5)
B2B31.802(4) C19C201.364(5)
B2B61.772(4) C20C211.371(5)
B2B71.782(4) C21C221.408(5)
B3B41.796(4) C22C231.497(5)
B3B71.786(4) C24C251.359(6)
B3B81.789(4) C24C291.389(6)
B4B51.789(4) C25C261.388(6)
B4B81.778(4) C26C271.361(6)
B4B91.782(4) C27C281.349(6)
B5B91.774(4) C28C291.408(6)
B5B101.775(4) C29C301.477(7)
B6B71.799(4) C24AC25A1.361(11)
B6B101.797(4) C24AC29A1.405(11)
B6B111.788(4) C25AC26A1.358(11)
B7B81.796(4) C26AC27A1.373(11)
B7B111.792(4) C27AC28A1.398(11)
B8B91.795(4) C28AC29A1.393(11)
B8B111.789(4) C29AC30A1.507(14)
B9B101.798(4)    

 

Table 5 Bond Angles for rudi004.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C1Ni1C235.91(9) Cl9B9B11122.78(19)
C1Ni1C364.75(9) B4B9B859.62(16)
C1Ni1C636.21(9) B4B9B10108.1(2)
C1Ni1C12140.42(10) B4B9B11107.32(19)
C1Ni1C13112.37(9) B5B9Cl9122.01(19)
C2Ni1C336.02(9) B5B9B460.40(17)
C2Ni1C665.20(9) B5B9B8107.7(2)
C2Ni1C13105.12(9) B5B9B1059.59(17)
C3Ni1C677.25(9) B5B9B11107.0(2)
C3Ni1C13120.27(9) B8B9B10107.9(2)
C4Ni1C176.52(9) B11B9B859.80(15)
C4Ni1C264.91(9) B11B9B1059.79(16)
C4Ni1C336.25(9) Cl10B10B1121.92(19)
C4Ni1C665.54(9) Cl10B10B5121.24(19)
C4Ni1C8173.00(10) Cl10B10B6122.90(19)
C4Ni1C10111.56(10) Cl10B10B9121.08(18)
C4Ni1C11104.59(10) Cl10B10B11122.69(19)
C4Ni1C12120.47(10) B1B10B659.33(16)
C4Ni1C13150.73(10) B1B10B9108.1(2)
C5Ni1C165.02(9) B1B10B11107.2(2)
C5Ni1C276.79(9) B5B10B160.48(16)
C5Ni1C365.35(9) B5B10B6107.5(2)
C5Ni1C436.36(10) B5B10B959.52(16)
C5Ni1C636.51(9) B5B10B11107.1(2)
C5Ni1C8136.94(10) B6B10B9107.91(19)
C5Ni1C9109.37(10) B11B10B659.80(16)
C5Ni1C10101.61(10) B11B10B959.97(16)
C5Ni1C11117.91(10) Cl11B11B6120.56(19)
C5Ni1C12149.67(10) Cl11B11B7121.89(19)
C5Ni1C13172.82(10) Cl11B11B8122.67(19)
C6Ni1C13137.79(10) Cl11B11B9121.60(19)
C8Ni1C1102.69(10) Cl11B11B10120.19(18)
C8Ni1C2118.48(10) B6B11B760.33(16)
C8Ni1C3149.62(10) B6B11B8108.5(2)
C8Ni1C6109.64(10) B6B11B9108.5(2)
C8Ni1C1065.27(10) B6B11B1060.28(16)
C8Ni1C1264.56(10) B7B11B9108.5(2)
C8Ni1C1336.04(9) B8B11B760.19(15)
C9Ni1C1116.39(10) B8B11B960.14(16)
C9Ni1C2147.69(10) B8B11B10108.5(2)
C9Ni1C3173.96(10) B10B11B7108.8(2)
C9Ni1C4137.71(10) B10B11B960.24(16)
C9Ni1C6100.26(10) B12C16B1362.83(16)
C9Ni1C836.39(10) B12C16B15115.29(19)
C9Ni1C1036.37(11) B14C16B12114.64(19)
C9Ni1C1165.16(10) B14C16B1362.67(16)
C9Ni1C1276.60(10) B14C16B1562.67(15)
C9Ni1C1365.25(10) B14C16B16114.82(19)
C10Ni1C1146.75(10) B15C16B13115.13(19)
C10Ni1C2175.91(10) B16C16B1262.70(16)
C10Ni1C3139.89(10) B16C16B13114.96(19)
C10Ni1C6115.74(10) B16C16B1563.23(16)
C10Ni1C1264.93(10) Cl12B12B13120.29(18)
C10Ni1C1376.94(10) Cl12B12B16120.08(19)
C11Ni1C1176.41(10) Cl12B12B17125.05(19)
C11Ni1C2141.39(10) Cl12B12B18125.04(19)
C11Ni1C3114.09(10) C16B12Cl12121.43(18)
C11Ni1C6147.37(10) C16B12B1358.64(15)
C11Ni1C876.64(10) C16B12B1658.54(15)
C11Ni1C1036.16(10) C16B12B17104.44(19)
C11Ni1C1236.09(10) C16B12B18104.6(2)
C11Ni1C1364.99(10) B16B12B13108.1(2)
C12Ni1C2114.63(10) B17B12B13108.3(2)
C12Ni1C3106.41(10) B17B12B1659.91(16)
C12Ni1C6173.67(10) B18B12B1359.87(16)
C12Ni1C1335.90(10) B18B12B16108.5(2)
C2C1Ni172.45(15) B18B12B1760.64(16)
C2C1C6121.7(2) Cl13B13B12120.43(19)
C6C1Ni172.68(14) Cl13B13B14120.84(18)
C1C2Ni171.64(14) Cl13B13B18124.70(19)
C1C2C3120.1(2) Cl13B13B19124.90(19)
C3C2Ni172.07(14) C16B13Cl13121.99(18)
C2C3Ni171.91(14) C16B13B1258.53(15)
C2C3C4119.2(2) C16B13B1458.49(15)
C4C3Ni170.88(15) C16B13B18104.24(19)
C3C4Ni172.87(15) C16B13B19104.42(19)
C5C4Ni171.54(15) B14B13B12107.67(19)
C5C4C3120.5(2) B18B13B1259.54(16)
C4C5Ni172.10(15) B18B13B14108.0(2)
C4C5C6121.0(2) B18B13B1960.54(17)
C6C5Ni173.31(15) B19B13B12107.97(19)
C1C6Ni171.11(14) B19B13B1459.82(16)
C1C6C5117.6(2) Cl14B14B13118.76(18)
C1C6C7120.8(2) Cl14B14B15120.57(19)
C5C6Ni170.18(14) Cl14B14B19124.50(18)
C5C6C7121.6(2) Cl14B14B20125.62(19)
C7C6Ni1129.77(18) C16B14Cl14120.87(18)
C9C8Ni171.36(15) C16B14B1358.84(15)
C9C8C13121.4(3) C16B14B1558.80(15)
C13C8Ni174.42(15) C16B14B19104.8(2)
C8C9Ni172.26(15) C16B14B20104.92(19)
C8C9C10120.1(3) B15B14B13108.7(2)
C10C9Ni172.44(15) B19B14B1359.99(16)
C9C10Ni171.20(15) B19B14B15109.0(2)
C11C10Ni171.71(16) B20B14B13109.0(2)
C11C10C9119.3(3) B20B14B1560.13(15)
C10C11Ni172.14(16) B20B14B1960.94(16)
C10C11C12120.3(3) Cl15B15B14121.18(19)
C12C11Ni172.52(15) Cl15B15B16120.46(18)
C11C12Ni171.39(16) Cl15B15B20125.05(19)
C11C12C13121.5(3) Cl15B15B21125.10(18)
C13C12Ni173.97(15) C16B15Cl15122.11(18)
C8C13Ni169.54(15) C16B15B1458.52(15)
C8C13C14121.5(2) C16B15B1658.25(15)
C12C13Ni170.13(15) C16B15B20104.22(19)
C12C13C8117.2(2) C16B15B21103.58(19)
C12C13C14121.3(2) B14B15B16107.35(19)
C14C13Ni1131.89(18) B20B15B1459.50(15)
B1C15B3115.2(2) B20B15B16107.9(2)
B1C15B4114.9(2) B21B15B14107.5(2)
B2C15B162.71(16) B21B15B1659.25(16)
B2C15B363.15(16) B21B15B2060.61(16)
B2C15B4114.9(2) Cl16B16B12119.21(19)
B3C15B462.68(16) Cl16B16B15121.38(19)
B5C15B162.84(16) Cl16B16B17124.00(19)
B5C15B2114.7(2) Cl16B16B21125.78(19)
B5C15B3114.7(2) C16B16Cl16121.84(18)
B5C15B462.61(17) C16B16B1258.77(15)
Cl1B1B2120.72(19) C16B16B1558.52(15)
Cl1B1B5120.10(19) C16B16B17104.59(19)
Cl1B1B6125.4(2) C16B16B21104.07(19)
Cl1B1B10124.55(19) B12B16B15108.17(19)
C15B1Cl1121.5(2) B17B16B1259.87(16)
C15B1B258.60(15) B17B16B15108.4(2)
C15B1B558.49(16) B21B16B12108.2(2)
C15B1B6104.4(2) B21B16B1559.62(16)
C15B1B10104.5(2) B21B16B1760.63(16)
B2B1B5107.8(2) Cl17B17B12122.23(19)
B6B1B259.76(16) Cl17B17B16121.36(19)
B6B1B5108.0(2) Cl17B17B18122.41(19)
B6B1B1060.83(16) Cl17B17B21121.51(18)
B10B1B2108.5(2) Cl17B17B22122.09(19)
B10B1B559.65(17) B12B17B1660.22(16)
Cl2B2B1120.31(19) B12B17B1859.52(16)
Cl2B2B3120.60(18) B12B17B21107.4(2)
Cl2B2B6124.32(19) B12B17B22107.52(19)
Cl2B2B7124.61(19) B16B17B18107.8(2)
C15B2Cl2122.29(19) B16B17B2159.30(16)
C15B2B158.68(15) B16B17B22107.5(2)
C15B2B358.64(15) B21B17B18108.0(2)
C15B2B6104.37(19) B22B17B1860.15(16)
C15B2B7104.35(19) B22B17B2160.07(16)
B1B2B3108.2(2) Cl18B18B13119.29(18)
B6B2B159.62(16) Cl18B18B17123.04(19)
B6B2B3108.4(2) Cl18B18B19121.95(19)
B6B2B760.80(16) Cl18B18B22124.80(19)
B7B2B1108.3(2) B12B18Cl18120.0(2)
B7B2B359.75(16) B12B18B1360.59(16)
Cl3B3B2120.22(18) B12B18B1759.84(16)
Cl3B3B4119.90(19) B12B18B19108.2(2)
Cl3B3B7126.47(19) B12B18B22107.4(2)
Cl3B3B8126.51(19) B13B18B17108.2(2)
C15B3Cl3120.42(19) B13B18B1959.81(16)
C15B3B258.21(15) B13B18B22107.4(2)
C15B3B458.73(16) B17B18B19107.9(2)
C15B3B7103.87(19) B17B18B2259.69(16)
C15B3B8103.94(19) B22B18B1959.70(16)
B4B3B2107.6(2) Cl19B19B13121.62(18)
B7B3B259.56(16) Cl19B19B14121.76(19)
B7B3B4107.8(2) Cl19B19B18122.04(19)
B7B3B860.30(16) Cl19B19B20121.66(19)
B8B3B2107.6(2) Cl19B19B22122.43(19)
B8B3B459.48(16) B13B19B1859.66(16)
Cl4B4B3120.51(19) B13B19B20107.8(2)
Cl4B4B5120.31(19) B13B19B22107.6(2)
Cl4B4B8125.23(19) B14B19B1360.19(16)
Cl4B4B9124.55(19) B14B19B18107.6(2)
C15B4Cl4121.94(19) B14B19B2059.26(16)
C15B4B358.59(15) B14B19B22107.14(19)
C15B4B558.36(16) B18B19B20108.23(19)
C15B4B8104.29(19) B22B19B1860.10(16)
C15B4B9104.2(2) B22B19B2060.12(16)
B5B4B3107.9(2) Cl20B20B15121.38(19)
B8B4B360.08(16) Cl20B20B19122.27(18)
B8B4B5107.8(2) Cl20B20B21121.75(18)
B8B4B960.55(16) Cl20B20B22122.08(18)
B9B4B3108.6(2) B14B20Cl20122.49(19)
B9B4B559.57(16) B14B20B1560.37(15)
Cl5B5B1119.48(19) B14B20B1959.79(16)
Cl5B5B4120.7(2) B14B20B21107.25(19)
Cl5B5B9124.96(19) B14B20B22107.1(2)
Cl5B5B10124.1(2) B15B20B19108.26(19)
C15B5Cl5121.4(2) B15B20B2159.47(15)
C15B5B158.67(16) B15B20B22107.6(2)
C15B5B459.04(16) B21B20B19107.4(2)
C15B5B9105.1(2) B21B20B2259.80(16)
C15B5B10104.9(2) B22B20B1959.57(16)
B4B5B1108.5(2) Cl21B21B17122.56(18)
B9B5B1108.7(2) Cl21B21B20120.30(18)
B9B5B460.03(16) Cl21B21B22122.07(18)
B9B5B1060.89(17) B15B21Cl21120.18(18)
B10B5B159.87(17) B15B21B17109.17(19)
B10B5B4108.8(2) B15B21B2059.92(16)
Cl6B6B7121.70(18) B15B21B22108.25(19)
Cl6B6B10121.79(18) B16B21Cl21121.83(18)
Cl6B6B11122.40(19) B16B21B1561.14(16)
B1B6Cl6121.29(19) B16B21B1760.08(16)
B1B6B260.62(16) B16B21B20108.84(19)
B1B6B7108.3(2) B16B21B22107.98(19)
B1B6B1059.84(16) B17B21B20108.53(19)
B1B6B11107.7(2) B22B21B1759.84(16)
B2B6Cl6121.15(19) B22B21B2060.19(16)
B2B6B759.87(16) Cl22B22B17120.44(19)
B2B6B10108.4(2) Cl22B22B18122.30(19)
B2B6B11107.8(2) Cl22B22B19122.71(19)
B10B6B7108.2(2) Cl22B22B20121.46(19)
B11B6B759.93(15) Cl22B22B21120.59(18)
B11B6B1059.92(16) B17B22B1860.15(16)
Cl7B7B2122.44(18) B17B22B19108.62(19)
Cl7B7B3121.33(18) B17B22B20108.6(2)
Cl7B7B6122.52(18) B17B22B2160.09(16)
Cl7B7B8121.04(18) B18B22B20108.45(19)
Cl7B7B11121.88(19) B19B22B1860.20(16)
B2B7B360.69(16) B19B22B2060.31(16)
B2B7B659.33(16) B19B22B21108.2(2)
B2B7B8108.2(2) B21B22B18108.0(2)
B2B7B11107.23(19) B21B22B2060.01(16)
B3B7B6108.0(2) C18C17C22119.6(3)
B3B7B859.95(16) C19C18C17121.3(3)
B3B7B11107.8(2) C20C19C18119.2(3)
B8B7B6107.74(19) C19C20C21121.5(3)
B11B7B659.74(16) C20C21C22120.0(3)
B11B7B859.83(15) C17C22C21118.5(3)
Cl8B8B3121.66(18) C17C22C23119.8(4)
Cl8B8B7121.65(18) C21C22C23121.7(4)
Cl8B8B9121.52(19) C25C24C29120.6(5)
Cl8B8B11121.95(19) C24C25C26120.6(5)
B3B8B759.75(16) C27C26C25119.9(5)
B3B8B9108.3(2) C28C27C26119.7(5)
B4B8Cl8121.75(19) C27C28C29122.2(5)
B4B8B360.44(16) C24C29C28117.0(5)
B4B8B7108.1(2) C24C29C30124.5(5)
B4B8B959.83(16) C28C29C30118.3(5)
B4B8B11107.7(2) C25AC24AC29A119.6(14)
B9B8B7108.28(19) C26AC25AC24A121.4(14)
B11B8B3107.7(2) C25AC26AC27A121.6(13)
B11B8B759.97(15) C26AC27AC28A117.3(13)
B11B8B960.06(16) C29AC28AC27A121.5(13)
Cl9B9B4121.06(19) C24AC29AC30A106.8(12)
Cl9B9B8121.48(19) C28AC29AC24A118.1(12)
Cl9B9B10122.38(18) C28AC29AC30A134.8(13)

 

Table 6 Torsion Angles for rudi004.
ABCDAngle/˚ ABCDAngle/˚
Ni1C1C2C3-55.4(2) B11B7B8B4-100.4(2)
Ni1C1C6C554.3(2) B11B7B8B9-37.05(19)
Ni1C1C6C7-125.7(2) B11B8B9Cl9112.2(2)
Ni1C2C3C4-54.8(2) B11B8B9B4-137.8(2)
Ni1C3C4C5-55.5(2) B11B8B9B5-99.8(2)
Ni1C4C5C6-56.9(2) B11B8B9B10-36.87(19)
Ni1C5C6C1-54.8(2) B11B9B10Cl10112.3(2)
Ni1C5C6C7125.2(2) B11B9B10B1-99.8(2)
Ni1C8C9C10-56.5(2) B11B9B10B5-137.3(2)
Ni1C8C13C1253.2(2) B11B9B10B6-37.12(19)
Ni1C8C13C14-127.4(2) Cl12B12B13Cl130.6(3)
Ni1C9C10C11-55.1(2) Cl12B12B13C16-110.6(2)
Ni1C10C11C12-56.3(2) Cl12B12B13B14-143.62(19)
Ni1C11C12C13-56.7(2) Cl12B12B13B18115.4(2)
Ni1C12C13C8-52.9(2) Cl12B12B13B19153.21(19)
Ni1C12C13C14127.7(2) Cl12B12B16Cl16-1.0(3)
C1C2C3Ni155.2(2) Cl12B12B16C16110.6(2)
C1C2C3C40.5(4) Cl12B12B16B15143.28(19)
C2C1C6Ni1-55.7(2) Cl12B12B16B17-115.6(2)
C2C1C6C5-1.4(4) Cl12B12B16B21-153.63(19)
C2C1C6C7178.6(2) Cl12B12B17Cl17-2.8(3)
C2C3C4Ni155.2(2) Cl12B12B17B16107.5(2)
C2C3C4C5-0.3(4) Cl12B12B17B18-114.2(2)
C3C4C5Ni156.2(2) Cl12B12B17B21144.8(2)
C3C4C5C6-0.8(4) Cl12B12B17B22-151.9(2)
C4C5C6Ni156.3(2) Cl12B12B18Cl181.1(3)
C4C5C6C11.6(4) Cl12B12B18B13-107.8(2)
C4C5C6C7-178.4(2) Cl12B12B18B17114.2(2)
C6C1C2Ni155.8(2) Cl12B12B18B19-145.3(2)
C6C1C2C30.4(4) Cl12B12B18B22151.7(2)
C8C9C10Ni156.4(2) Cl13B13B14Cl14-0.3(3)
C8C9C10C111.3(4) Cl13B13B14C16-111.0(2)
C9C8C13Ni1-56.0(2) Cl13B13B14B15-143.4(2)
C9C8C13C12-2.8(4) Cl13B13B14B19115.1(2)
C9C8C13C14176.6(2) Cl13B13B14B20152.71(19)
C9C10C11Ni154.9(2) Cl13B13B18Cl18-2.0(3)
C9C10C11C12-1.4(4) Cl13B13B18B12107.9(2)
C10C11C12Ni156.2(2) Cl13B13B18B17145.4(2)
C10C11C12C13-0.6(4) Cl13B13B18B19-114.1(2)
C11C12C13Ni155.5(2) Cl13B13B18B22-151.5(2)
C11C12C13C82.7(4) Cl13B13B19Cl192.6(3)
C11C12C13C14-176.8(2) Cl13B13B19B14-108.5(2)
C13C8C9Ni157.4(2) Cl13B13B19B18113.8(2)
C13C8C9C100.9(4) Cl13B13B19B20-145.1(2)
Cl1B1B2Cl2-1.2(3) Cl13B13B19B22151.4(2)
Cl1B1B2C15110.5(2) Cl14B14B15Cl151.2(3)
Cl1B1B2B3143.2(2) Cl14B14B15C16-109.8(2)
Cl1B1B2B6-115.7(2) Cl14B14B15B16-142.93(19)
Cl1B1B2B7-153.54(19) Cl14B14B15B20116.2(2)
Cl1B1B5Cl50.2(3) Cl14B14B15B21154.68(18)
Cl1B1B5C15-110.7(2) Cl14B14B19Cl19-4.8(3)
Cl1B1B5B4-143.6(2) Cl14B14B19B13106.1(2)
Cl1B1B5B9152.6(2) Cl14B14B19B18143.6(2)
Cl1B1B5B10114.8(2) Cl14B14B19B20-115.3(2)
Cl1B1B6Cl6-2.5(3) Cl14B14B19B22-153.08(19)
Cl1B1B6B2108.1(2) Cl14B14B20Cl202.3(3)
Cl1B1B6B7145.6(2) Cl14B14B20B15-108.1(2)
Cl1B1B6B10-113.6(2) Cl14B14B20B19113.5(2)
Cl1B1B6B11-151.0(2) Cl14B14B20B21-146.0(2)
Cl1B1B10Cl102.9(3) Cl14B14B20B22151.09(19)
Cl1B1B10B5-107.6(2) Cl15B15B16Cl16-0.6(3)
Cl1B1B10B6114.9(2) Cl15B15B16C16-111.2(2)
Cl1B1B10B9-144.6(2) Cl15B15B16B12-143.93(19)
Cl1B1B10B11152.1(2) Cl15B15B16B17152.65(18)
Cl2B2B3Cl32.3(3) Cl15B15B16B21115.2(2)
Cl2B2B3C15111.5(2) Cl15B15B20Cl20-3.4(3)
Cl2B2B3B4144.6(2) Cl15B15B20B14108.7(2)
Cl2B2B3B7-114.8(2) Cl15B15B20B19145.9(2)
Cl2B2B3B8-152.71(19) Cl15B15B20B21-114.3(2)
Cl2B2B6Cl62.9(3) Cl15B15B20B22-151.20(19)
Cl2B2B6B1-107.9(2) Cl15B15B21Cl214.5(3)
Cl2B2B6B7114.0(2) Cl15B15B21B16-107.6(2)
Cl2B2B6B10-145.3(2) Cl15B15B21B17-145.0(2)
Cl2B2B6B11151.3(2) Cl15B15B21B20114.2(2)
Cl2B2B7Cl7-2.2(3) Cl15B15B21B22151.5(2)
Cl2B2B7B3108.3(2) Cl16B16B17Cl175.0(3)
Cl2B2B7B6-113.5(2) Cl16B16B17B12-106.8(2)
Cl2B2B7B8146.2(2) Cl16B16B17B18-143.9(2)
Cl2B2B7B11-150.7(2) Cl16B16B17B21115.4(2)
Cl3B3B4Cl4-1.6(3) Cl16B16B17B22152.66(19)
Cl3B3B4C15109.5(2) Cl16B16B21Cl21-0.7(3)
Cl3B3B4B5142.1(2) Cl16B16B21B15108.8(2)
Cl3B3B4B8-117.2(2) Cl16B16B21B17-112.7(2)
Cl3B3B4B9-154.83(19) Cl16B16B21B20146.3(2)
Cl3B3B7Cl75.3(3) Cl16B16B21B22-149.9(2)
Cl3B3B7B2-107.0(2) Cl17B17B18Cl18-2.9(3)
Cl3B3B7B6-144.0(2) Cl17B17B18B12-111.1(2)
Cl3B3B7B8115.5(2) Cl17B17B18B13-148.9(2)
Cl3B3B7B11152.8(2) Cl17B17B18B19147.83(19)
Cl3B3B8Cl8-4.7(3) Cl17B17B18B22111.2(2)
Cl3B3B8B4106.5(2) Cl17B17B21Cl21-0.5(3)
Cl3B3B8B7-115.4(2) Cl17B17B21B15148.07(19)
Cl3B3B8B9143.7(2) Cl17B17B21B16110.2(2)
Cl3B3B8B11-152.8(2) Cl17B17B21B20-148.23(19)
Cl4B4B5Cl50.5(3) Cl17B17B21B22-111.5(2)
Cl4B4B5C15111.1(2) Cl17B17B22Cl220.5(3)
Cl4B4B5B1143.9(2) Cl17B17B22B18-111.7(2)
Cl4B4B5B9-114.7(2) Cl17B17B22B19-148.76(19)
Cl4B4B5B10-152.54(19) Cl17B17B22B20147.23(19)
Cl4B4B8Cl82.9(3) Cl17B17B22B21110.5(2)
Cl4B4B8B3-108.1(2) Cl18B18B19Cl192.8(3)
Cl4B4B8B7-145.5(2) Cl18B18B19B13-107.7(2)
Cl4B4B8B9113.5(2) Cl18B18B19B14-145.48(19)
Cl4B4B8B11151.2(2) Cl18B18B19B20151.90(19)
Cl4B4B9Cl9-3.8(3) Cl18B18B19B22114.5(2)
Cl4B4B9B5107.8(2) Cl18B18B22Cl222.1(3)
Cl4B4B9B8-114.5(2) Cl18B18B22B17111.3(2)
Cl4B4B9B10144.9(2) Cl18B18B22B19-109.9(2)
Cl4B4B9B11-152.0(2) Cl18B18B22B20-147.4(2)
Cl5B5B9Cl91.8(3) Cl18B18B22B21149.0(2)
Cl5B5B9B4-108.4(3) Cl19B19B20Cl200.9(3)
Cl5B5B9B8-146.0(2) Cl19B19B20B14-110.7(2)
Cl5B5B9B10113.2(3) Cl19B19B20B15-148.06(19)
Cl5B5B9B11151.0(2) Cl19B19B20B21149.14(19)
Cl5B5B10Cl10-4.4(3) Cl19B19B20B22111.9(2)
Cl5B5B10B1107.1(2) Cl19B19B22Cl22-0.3(3)
Cl5B5B10B6144.6(2) Cl19B19B22B17148.1(2)
Cl5B5B10B9-114.5(2) Cl19B19B22B18111.1(2)
Cl5B5B10B11-152.4(2) Cl19B19B22B20-110.6(2)
Cl6B6B7Cl7-1.0(3) Cl19B19B22B21-148.2(2)
Cl6B6B7B2110.1(2) Cl20B20B21Cl21-0.7(3)
Cl6B6B7B3147.82(19) Cl20B20B21B15-110.2(2)
Cl6B6B7B8-148.84(19) Cl20B20B21B16-148.34(19)
Cl6B6B7B11-111.7(2) Cl20B20B21B17147.86(19)
Cl6B6B10Cl100.1(3) Cl20B20B21B22111.3(2)
Cl6B6B10B1-110.3(2) Cl20B20B22Cl22-1.1(3)
Cl6B6B10B5-148.3(2) Cl20B20B22B17-147.44(19)
Cl6B6B10B9148.9(2) Cl20B20B22B18148.75(19)
Cl6B6B10B11111.7(2) Cl20B20B22B19111.3(2)
Cl6B6B11Cl11-1.1(3) Cl20B20B22B21-110.7(2)
Cl6B6B11B7110.6(2) Cl21B21B22Cl22-1.9(3)
Cl6B6B11B8148.04(19) Cl21B21B22B17-111.7(2)
Cl6B6B11B9-148.17(19) Cl21B21B22B18-149.54(19)
Cl6B6B11B10-110.7(2) Cl21B21B22B19146.79(19)
Cl7B7B8Cl8-0.1(3) Cl21B21B22B20109.1(2)
Cl7B7B8B3110.7(2) C16B12B13Cl13111.1(2)
Cl7B7B8B4148.33(19) C16B12B13B14-33.05(18)
Cl7B7B8B9-148.34(19) C16B12B13B18-134.0(2)
Cl7B7B8B11-111.3(2) C16B12B13B19-96.2(2)
Cl7B7B11Cl11-2.2(3) C16B12B16Cl16-111.6(2)
Cl7B7B11B6-111.7(2) C16B12B16B1532.66(18)
Cl7B7B11B8109.9(2) C16B12B16B17133.8(2)
Cl7B7B11B9147.07(19) C16B12B16B2195.8(2)
Cl7B7B11B10-148.97(19) C16B12B17Cl17-149.83(19)
Cl8B8B9Cl90.9(3) C16B12B17B16-39.45(18)
Cl8B8B9B4110.9(2) C16B12B17B1898.8(2)
Cl8B8B9B5148.9(2) C16B12B17B21-2.2(2)
Cl8B8B9B10-148.17(19) C16B12B17B2261.1(2)
Cl8B8B9B11-111.3(2) C16B12B18Cl18148.27(18)
Cl8B8B11Cl110.1(3) C16B12B18B1339.40(18)
Cl8B8B11B6-148.23(19) C16B12B18B17-98.6(2)
Cl8B8B11B7-110.7(2) C16B12B18B191.9(2)
Cl8B8B11B9110.6(2) C16B12B18B22-61.1(2)
Cl8B8B11B10147.82(19) C16B13B14Cl14110.6(2)
Cl9B9B10Cl100.5(3) C16B13B14B15-32.40(18)
Cl9B9B10B1148.3(2) C16B13B14B19-134.0(2)
Cl9B9B10B5110.8(2) C16B13B14B20-96.3(2)
Cl9B9B10B6-149.0(2) C16B13B18Cl18-149.22(19)
Cl9B9B10B11-111.9(2) C16B13B18B12-39.28(18)
Cl9B9B11Cl112.1(3) C16B13B18B17-1.7(3)
Cl9B9B11B6148.72(19) C16B13B18B1998.7(2)
Cl9B9B11B7-147.29(19) C16B13B18B2261.3(2)
Cl9B9B11B8-110.1(2) C16B13B19Cl19150.39(19)
Cl9B9B11B10111.2(2) C16B13B19B1439.31(17)
Cl10B10B11Cl111.7(3) C16B13B19B18-98.4(2)
Cl10B10B11B6111.9(2) C16B13B19B202.7(2)
Cl10B10B11B7149.18(19) C16B13B19B22-60.8(2)
Cl10B10B11B8-146.91(19) C16B14B15Cl15111.0(2)
Cl10B10B11B9-109.7(2) C16B14B15B16-33.11(18)
C15B1B2Cl2-111.6(2) C16B14B15B20-134.0(2)
C15B1B2B332.74(19) C16B14B15B21-95.5(2)
C15B1B2B6133.9(2) C16B14B19Cl19-150.43(19)
C15B1B2B796.0(2) C16B14B19B13-39.57(17)
C15B1B5Cl5110.9(2) C16B14B19B18-2.0(2)
C15B1B5B4-32.96(19) C16B14B19B2099.1(2)
C15B1B5B9-96.7(2) C16B14B19B2261.3(2)
C15B1B5B10-134.5(2) C16B14B20Cl20149.90(19)
C15B1B6Cl6-150.07(18) C16B14B20B1539.53(18)
C15B1B6B2-39.43(18) C16B14B20B19-98.9(2)
C15B1B6B7-1.9(3) C16B14B20B211.6(2)
C15B1B6B1098.8(2) C16B14B20B22-61.3(2)
C15B1B6B1161.4(2) C16B15B16Cl16110.6(2)
C15B1B10Cl10149.40(19) C16B15B16B12-32.76(18)
C15B1B10B538.94(18) C16B15B16B17-96.2(2)
C15B1B10B6-98.6(2) C16B15B16B21-133.6(2)
C15B1B10B91.9(3) C16B15B20Cl20-151.39(18)
C15B1B10B11-61.4(2) C16B15B20B14-39.24(18)
C15B2B3Cl3-109.2(2) C16B15B20B19-2.1(2)
C15B2B3B433.08(19) C16B15B20B2197.8(2)
C15B2B3B7133.7(2) C16B15B20B2260.8(2)
C15B2B3B895.8(2) C16B15B21Cl21151.41(18)
C15B2B6Cl6150.33(19) C16B15B21B1639.32(17)
C15B2B6B139.46(18) C16B15B21B171.9(2)
C15B2B6B7-98.6(2) C16B15B21B20-98.9(2)
C15B2B6B102.1(3) C16B15B21B22-61.6(2)
C15B2B6B11-61.3(2) C16B16B17Cl17151.36(18)
C15B2B7Cl7-150.02(18) C16B16B17B1239.60(18)
C15B2B7B3-39.55(18) C16B16B17B182.5(3)
C15B2B7B698.7(2) C16B16B17B21-98.2(2)
C15B2B7B8-1.6(2) C16B16B17B22-60.9(2)
C15B2B7B1161.5(2) C16B16B21Cl21-149.04(19)
C15B3B4Cl4-111.1(2) C16B16B21B15-39.55(17)
C15B3B4B532.58(19) C16B16B21B1799.0(2)
C15B3B4B8133.2(2) C16B16B21B20-2.0(3)
C15B3B4B995.7(2) C16B16B21B2261.8(2)
C15B3B7Cl7151.48(18) B12C16B13Cl13-108.5(2)
C15B3B7B239.24(18) B12C16B13B14142.4(2)
C15B3B7B62.2(2) B12C16B13B1839.78(19)
C15B3B7B8-98.3(2) B12C16B13B19102.5(2)
C15B3B7B11-60.9(2) B12C16B14Cl14-143.71(19)
C15B3B8Cl8-151.06(19) B12C16B14B13-36.63(19)
C15B3B8B4-39.90(18) B12C16B14B15107.0(2)
C15B3B8B798.2(2) B12C16B14B193.5(3)
C15B3B8B9-2.7(2) B12C16B14B2066.8(2)
C15B3B8B1160.8(2) B12C16B15Cl15144.62(19)
C15B4B5Cl5-110.5(2) B12C16B15B14-106.0(2)
C15B4B5B132.82(19) B12C16B15B1636.2(2)
C15B4B5B9134.2(2) B12C16B15B20-66.2(2)
C15B4B5B1096.4(2) B12C16B15B21-3.6(3)
C15B4B8Cl8150.93(18) B12C16B16Cl16107.2(2)
C15B4B8B339.91(18) B12C16B16B15-143.0(2)
C15B4B8B72.6(2) B12C16B16B17-40.15(18)
C15B4B8B9-98.5(2) B12C16B16B21-102.9(2)
C15B4B8B11-60.8(2) B12B13B14Cl14143.68(19)
C15B4B9Cl9-150.71(19) B12B13B14C1633.07(18)
C15B4B9B5-39.03(18) B12B13B14B150.7(3)
C15B4B9B898.6(2) B12B13B14B19-100.9(2)
C15B4B9B10-2.0(3) B12B13B14B20-63.3(2)
C15B4B9B1161.1(2) B12B13B18Cl18-109.9(2)
C15B5B9Cl9149.72(19) B12B13B18B1737.53(19)
C15B5B9B439.56(18) B12B13B18B19138.0(2)
C15B5B9B81.9(3) B12B13B18B22100.6(2)
C15B5B9B10-98.8(2) B12B13B19Cl19-148.5(2)
C15B5B9B11-61.0(2) B12B13B19B14100.4(2)
C15B5B10Cl10-150.64(19) B12B13B19B18-37.33(18)
C15B5B10B1-39.10(18) B12B13B19B2063.8(2)
C15B5B10B6-1.6(3) B12B13B19B220.3(3)
C15B5B10B999.3(2) B12B16B17Cl17111.8(2)
C15B5B10B1161.4(2) B12B16B17B18-37.06(19)
B1C15B2Cl2108.3(2) B12B16B17B21-137.7(2)
B1C15B2B3-143.0(2) B12B16B17B22-100.5(2)
B1C15B2B6-39.93(19) B12B16B21Cl21149.67(19)
B1C15B2B7-102.9(2) B12B16B21B15-100.8(2)
B1C15B3Cl3145.1(2) B12B16B21B1737.74(18)
B1C15B3B236.2(2) B12B16B21B20-63.3(2)
B1C15B3B4-106.3(2) B12B16B21B220.5(3)
B1C15B3B7-3.7(3) B12B17B18Cl18108.1(2)
B1C15B3B8-66.0(2) B12B17B18B13-37.86(19)
B1C15B4Cl4-144.5(2) B12B17B18B19-101.1(2)
B1C15B4B3106.8(2) B12B17B18B22-137.8(2)
B1C15B4B5-36.2(2) B12B17B21Cl21-148.46(19)
B1C15B4B866.2(2) B12B17B21B150.1(3)
B1C15B4B93.5(3) B12B17B21B16-37.70(19)
B1C15B5Cl5-107.7(2) B12B17B21B2063.8(2)
B1C15B5B4143.0(2) B12B17B21B22100.6(2)
B1C15B5B9103.0(2) B12B17B22Cl22149.58(19)
B1C15B5B1039.69(19) B12B17B22B1837.41(19)
B1B2B3Cl3-141.9(2) B12B17B22B190.3(3)
B1B2B3C15-32.75(19) B12B17B22B20-63.7(2)
B1B2B3B40.3(3) B12B17B22B21-100.4(2)
B1B2B3B7101.0(2) B12B18B19Cl19148.36(19)
B1B2B3B863.0(3) B12B18B19B1337.85(19)
B1B2B6Cl6110.9(2) B12B18B19B140.1(3)
B1B2B6B7-138.1(2) B12B18B19B20-62.5(2)
B1B2B6B10-37.34(19) B12B18B19B22-99.9(2)
B1B2B6B11-100.7(2) B12B18B22Cl22-146.7(2)
B1B2B7Cl7148.70(19) B12B18B22B17-37.52(19)
B1B2B7B3-100.8(2) B12B18B22B19101.3(2)
B1B2B7B637.37(19) B12B18B22B2063.8(2)
B1B2B7B8-62.9(2) B12B18B22B210.3(3)
B1B2B7B110.2(3) B13C16B12Cl12108.7(2)
B1B5B9Cl9-148.8(2) B13C16B12B16-143.0(2)
B1B5B9B4101.1(2) B13C16B12B17-102.9(2)
B1B5B9B863.4(3) B13C16B12B18-40.01(18)
B1B5B9B10-37.34(19) B13C16B14Cl14-107.1(2)
B1B5B9B110.5(3) B13C16B14B15143.6(2)
B1B5B10Cl10-111.5(2) B13C16B14B1940.13(18)
B1B5B10B637.51(19) B13C16B14B20103.4(2)
B1B5B10B9138.4(2) B13C16B15Cl15-145.02(19)
B1B5B10B11100.5(2) B13C16B15B14-35.6(2)
B1B6B7Cl7-149.02(19) B13C16B15B16106.6(2)
B1B6B7B2-37.82(19) B13C16B15B204.1(3)
B1B6B7B3-0.2(3) B13C16B15B2166.8(2)
B1B6B7B863.2(2) B13C16B16Cl16143.4(2)
B1B6B7B11100.3(2) B13C16B16B1236.2(2)
B1B6B10Cl10110.4(2) B13C16B16B15-106.8(2)
B1B6B10B5-38.02(19) B13C16B16B17-4.0(3)
B1B6B10B9-100.8(2) B13C16B16B21-66.7(2)
B1B6B10B11-138.0(2) B13B12B16Cl16-144.29(19)
B1B6B11Cl11146.97(19) B13B12B16C16-32.72(18)
B1B6B11B7-101.3(2) B13B12B16B15-0.1(3)
B1B6B11B8-63.9(2) B13B12B16B17101.1(2)
B1B6B11B9-0.1(3) B13B12B16B2163.0(2)
B1B6B11B1037.37(19) B13B12B17Cl17148.92(19)
B1B10B11Cl11-147.22(19) B13B12B17B16-100.7(2)
B1B10B11B6-37.03(19) B13B12B17B1837.56(19)
B1B10B11B70.2(3) B13B12B17B21-63.4(2)
B1B10B11B864.1(2) B13B12B17B22-0.1(3)
B1B10B11B9101.3(2) B13B12B18Cl18108.9(2)
B2C15B1Cl1-109.1(2) B13B12B18B17-138.0(2)
B2C15B1B5142.6(2) B13B12B18B19-37.51(18)
B2C15B1B640.00(19) B13B12B18B22-100.5(2)
B2C15B1B10103.0(2) B13B14B15Cl15143.39(19)
B2C15B3Cl3108.8(2) B13B14B15C1632.42(18)
B2C15B3B4-142.5(2) B13B14B15B16-0.7(3)
B2C15B3B7-39.91(18) B13B14B15B20-101.6(2)
B2C15B3B8-102.2(2) B13B14B15B21-63.1(2)
B2C15B4Cl4145.5(2) B13B14B19Cl19-110.9(2)
B2C15B4B336.8(2) B13B14B19B1837.52(18)
B2C15B4B5-106.2(2) B13B14B19B20138.6(2)
B2C15B4B8-3.9(3) B13B14B19B22100.8(2)
B2C15B4B9-66.6(2) B13B14B20Cl20-148.43(19)
B2C15B5Cl5-144.2(2) B13B14B20B15101.2(2)
B2C15B5B1-36.5(2) B13B14B20B19-37.23(19)
B2C15B5B4106.5(2) B13B14B20B2163.3(2)
B2C15B5B966.5(3) B13B14B20B220.3(3)
B2C15B5B103.2(3) B13B18B19Cl19110.5(2)
B2B1B5Cl5143.9(2) B13B18B19B14-37.76(18)
B2B1B5C1533.02(19) B13B18B19B20-100.4(2)
B2B1B5B40.1(3) B13B18B19B22-137.8(2)
B2B1B5B9-63.7(3) B13B18B22Cl22149.49(19)
B2B1B5B10-101.4(2) B13B18B22B17-101.3(2)
B2B1B6Cl6-110.6(2) B13B18B22B1937.49(19)
B2B1B6B737.49(19) B13B18B22B200.0(3)
B2B1B6B10138.3(2) B13B18B22B21-63.6(2)
B2B1B6B11100.9(2) B13B19B20Cl20148.58(19)
B2B1B10Cl10-149.33(19) B13B19B20B1437.02(19)
B2B1B10B5100.2(2) B13B19B20B15-0.4(3)
B2B1B10B6-37.33(19) B13B19B20B21-63.2(2)
B2B1B10B963.2(2) B13B19B20B22-100.5(2)
B2B1B10B11-0.1(3) B13B19B22Cl22-148.8(2)
B2B3B4Cl4-143.9(2) B13B19B22B17-0.4(3)
B2B3B4C15-32.87(19) B13B19B22B18-37.47(19)
B2B3B4B5-0.3(3) B13B19B22B20100.8(2)
B2B3B4B8100.4(2) B13B19B22B2163.3(2)
B2B3B4B962.8(2) B14C16B12Cl12145.22(19)
B2B3B7Cl7112.2(2) B14C16B12B1336.57(19)
B2B3B7B6-37.07(18) B14C16B12B16-106.4(2)
B2B3B7B8-137.6(2) B14C16B12B17-66.3(2)
B2B3B7B11-100.2(2) B14C16B12B18-3.4(3)
B2B3B8Cl8148.33(19) B14C16B13Cl13109.0(2)
B2B3B8B4-100.5(2) B14C16B13B12-142.4(2)
B2B3B8B737.61(18) B14C16B13B18-102.7(2)
B2B3B8B9-63.3(2) B14C16B13B19-39.97(18)
B2B3B8B110.2(3) B14C16B15Cl15-109.4(2)
B2B6B7Cl7-111.2(2) B14C16B15B16142.2(2)
B2B6B7B337.67(19) B14C16B15B2039.73(18)
B2B6B7B8101.0(2) B14C16B15B21102.4(2)
B2B6B7B11138.1(2) B14C16B16Cl16-146.67(19)
B2B6B10Cl10148.1(2) B14C16B16B12106.2(2)
B2B6B10B137.68(19) B14C16B16B15-36.9(2)
B2B6B10B5-0.3(3) B14C16B16B1766.0(2)
B2B6B10B9-63.1(3) B14C16B16B213.2(3)
B2B6B10B11-100.3(2) B14B13B18Cl18149.76(19)
B2B6B11Cl11-149.03(19) B14B13B18B12-100.3(2)
B2B6B11B7-37.33(19) B14B13B18B17-62.8(3)
B2B6B11B80.1(3) B14B13B18B1937.70(18)
B2B6B11B963.9(2) B14B13B18B220.3(3)
B2B6B11B10101.4(2) B14B13B19Cl19111.1(2)
B2B7B8Cl8-149.02(19) B14B13B19B18-137.7(2)
B2B7B8B3-38.27(18) B14B13B19B20-36.61(19)
B2B7B8B4-0.6(3) B14B13B19B22-100.1(2)
B2B7B8B962.7(2) B14B15B16Cl16143.77(19)
B2B7B8B1199.8(2) B14B15B16C1633.22(18)
B2B7B11Cl11146.51(19) B14B15B16B120.5(3)
B2B7B11B636.95(19) B14B15B16B17-63.0(2)
B2B7B11B8-101.4(2) B14B15B16B21-100.4(2)
B2B7B11B9-64.2(2) B14B15B20Cl20-112.1(2)
B2B7B11B10-0.3(3) B14B15B20B1937.15(19)
B3C15B1Cl1-145.5(2) B14B15B20B21137.0(2)
B3C15B1B2-36.4(2) B14B15B20B22100.1(2)
B3C15B1B5106.2(2) B14B15B21Cl21-147.75(19)
B3C15B1B63.6(3) B14B15B21B16100.2(2)
B3C15B1B1066.7(2) B14B15B21B1762.8(2)
B3C15B2Cl2-108.7(2) B14B15B21B20-38.01(18)
B3C15B2B1143.0(2) B14B15B21B22-0.8(3)
B3C15B2B6103.1(2) B14B19B20Cl20111.6(2)
B3C15B2B740.11(18) B14B19B20B15-37.40(19)
B3C15B4Cl4108.7(2) B14B19B20B21-100.2(2)
B3C15B4B5-143.0(2) B14B19B20B22-137.5(2)
B3C15B4B8-40.66(18) B14B19B22Cl22147.8(2)
B3C15B4B9-103.3(2) B14B19B22B17-63.8(2)
B3C15B5Cl5145.4(2) B14B19B22B18-100.9(2)
B3C15B5B1-106.9(2) B14B19B22B2037.43(19)
B3C15B5B436.1(2) B14B19B22B21-0.1(3)
B3C15B5B9-4.0(3) B14B20B21Cl21147.90(19)
B3C15B5B10-67.2(3) B14B20B21B1538.36(18)
B3B2B6Cl6-148.41(19) B14B20B21B160.3(3)
B3B2B6B1100.7(2) B14B20B21B17-63.5(2)
B3B2B6B7-37.36(19) B14B20B21B22-100.1(2)
B3B2B6B1063.4(2) B14B20B22Cl22-150.02(19)
B3B2B6B110.0(3) B14B20B22B1763.6(2)
B3B2B7Cl7-110.5(2) B14B20B22B18-0.2(3)
B3B2B7B6138.2(2) B14B20B22B19-37.67(18)
B3B2B7B837.94(18) B14B20B22B21100.4(2)
B3B2B7B11101.1(2) B15C16B12Cl12-144.77(19)
B3B4B5Cl5-143.2(2) B15C16B12B13106.6(2)
B3B4B5C15-32.68(19) B15C16B12B16-36.4(2)
B3B4B5B10.1(3) B15C16B12B173.7(3)
B3B4B5B9101.5(2) B15C16B12B1866.6(2)
B3B4B5B1063.7(3) B15C16B13Cl13144.6(2)
B3B4B8Cl8111.0(2) B15C16B13B12-106.8(2)
B3B4B8B7-37.35(18) B15C16B13B1435.6(2)
B3B4B8B9-138.4(2) B15C16B13B18-67.1(3)
B3B4B8B11-100.7(2) B15C16B13B19-4.4(3)
B3B4B9Cl9148.09(19) B15C16B14Cl14109.3(2)
B3B4B9B5-100.2(2) B15C16B14B13-143.6(2)
B3B4B9B837.39(19) B15C16B14B19-103.5(2)
B3B4B9B10-63.2(2) B15C16B14B20-40.18(18)
B3B4B9B11-0.1(3) B15C16B16Cl16-109.8(2)
B3B7B8Cl8-110.8(2) B15C16B16B12143.0(2)
B3B7B8B437.66(19) B15C16B16B17102.9(2)
B3B7B8B9101.0(2) B15C16B16B2140.10(18)
B3B7B8B11138.0(2) B15B14B19Cl19147.97(19)
B3B7B11Cl11-149.53(19) B15B14B19B13-101.2(2)
B3B7B11B6100.9(2) B15B14B19B18-63.6(2)
B3B7B11B8-37.43(19) B15B14B19B2037.48(19)
B3B7B11B9-0.3(3) B15B14B19B22-0.3(3)
B3B7B11B1063.7(2) B15B14B20Cl20110.4(2)
B3B8B9Cl9-147.5(2) B15B14B20B19-138.4(2)
B3B8B9B4-37.47(19) B15B14B20B21-37.95(18)
B3B8B9B50.5(3) B15B14B20B22-100.9(2)
B3B8B9B1063.4(2) B15B16B17Cl17-147.46(19)
B3B8B9B11100.3(2) B15B16B17B12100.8(2)
B3B8B11Cl11148.17(19) B15B16B17B1863.7(2)
B3B8B11B6-0.2(3) B15B16B17B21-36.97(18)
B3B8B11B737.32(19) B15B16B17B220.2(2)
B3B8B11B9-101.4(2) B15B16B21Cl21-109.5(2)
B3B8B11B10-64.1(2) B15B16B21B17138.6(2)
B4C15B1Cl1144.4(2) B15B16B21B2037.56(19)
B4C15B1B2-106.5(2) B15B16B21B22101.4(2)
B4C15B1B536.1(2) B15B20B21Cl21109.5(2)
B4C15B1B6-66.5(2) B15B20B21B16-38.10(19)
B4C15B1B10-3.4(3) B15B20B21B17-101.9(2)
B4C15B2Cl2-145.3(2) B15B20B21B22-138.5(2)
B4C15B2B1106.4(2) B15B20B22Cl22146.40(19)
B4C15B2B3-36.6(2) B15B20B22B170.1(2)
B4C15B2B666.5(2) B15B20B22B18-63.8(2)
B4C15B2B73.5(3) B15B20B22B19-101.2(2)
B4C15B3Cl3-108.7(2) B15B20B22B2136.78(18)
B4C15B3B2142.5(2) B15B21B22Cl22-148.17(19)
B4C15B3B7102.6(2) B15B21B22B17102.0(2)
B4C15B3B840.28(18) B15B21B22B1864.2(2)
B4C15B5Cl5109.3(2) B15B21B22B190.5(3)
B4C15B5B1-143.0(2) B15B21B22B20-37.14(18)
B4C15B5B9-40.04(19) B16C16B12Cl12-108.3(2)
B4C15B5B10-103.3(2) B16C16B12B13143.0(2)
B4B3B7Cl7-147.36(19) B16C16B12B1740.13(18)
B4B3B7B2100.4(2) B16C16B12B18103.0(2)
B4B3B7B663.3(2) B16C16B13Cl13-144.7(2)
B4B3B7B8-37.16(18) B16C16B13B12-36.1(2)
B4B3B7B110.2(3) B16C16B13B14106.3(2)
B4B3B8Cl8-111.2(2) B16C16B13B183.6(3)
B4B3B8B7138.1(2) B16C16B13B1966.3(2)
B4B3B8B937.20(19) B16C16B14Cl14146.41(19)
B4B3B8B11100.7(2) B16C16B14B13-106.5(2)
B4B5B9Cl9110.2(2) B16C16B14B1537.1(2)
B4B5B9B8-37.62(19) B16C16B14B19-66.4(2)
B4B5B9B10-138.4(2) B16C16B14B20-3.1(3)
B4B5B9B11-100.6(2) B16C16B15Cl15108.4(2)
B4B5B10Cl10147.5(2) B16C16B15B14-142.2(2)
B4B5B10B1-100.9(2) B16C16B15B20-102.5(2)
B4B5B10B6-63.4(3) B16C16B15B21-39.82(18)
B4B5B10B937.42(19) B16B12B13Cl13143.82(19)
B4B5B10B11-0.5(3) B16B12B13C1632.68(18)
B4B8B9Cl9-110.0(2) B16B12B13B14-0.4(3)
B4B8B9B537.97(19) B16B12B13B18-101.3(2)
B4B8B9B10100.9(2) B16B12B13B19-63.5(2)
B4B8B9B11137.8(2) B16B12B17Cl17-110.4(2)
B4B8B11Cl11-148.05(19) B16B12B17B18138.3(2)
B4B8B11B663.6(2) B16B12B17B2137.29(18)
B4B8B11B7101.1(2) B16B12B17B22100.6(2)
B4B8B11B9-37.59(19) B16B12B18Cl18-150.52(19)
B4B8B11B10-0.4(3) B16B12B18B13100.6(2)
B4B9B10Cl10-147.8(2) B16B12B18B17-37.39(19)
B4B9B10B10.1(3) B16B12B18B1963.1(2)
B4B9B10B5-37.39(19) B16B12B18B220.1(3)
B4B9B10B662.8(3) B16B15B20Cl20147.86(19)
B4B9B10B1199.9(2) B16B15B20B14-100.0(2)
B4B9B11Cl11149.59(19) B16B15B20B19-62.8(2)
B4B9B11B6-63.8(2) B16B15B20B2137.02(18)
B4B9B11B70.2(3) B16B15B20B220.1(2)
B4B9B11B837.40(19) B16B15B21Cl21112.1(2)
B4B9B11B10-101.2(2) B16B15B21B17-37.38(18)
B5C15B1Cl1108.3(2) B16B15B21B20-138.2(2)
B5C15B1B2-142.6(2) B16B15B21B22-100.9(2)
B5C15B1B6-102.6(2) B16B17B18Cl18145.5(2)
B5C15B1B10-39.51(19) B16B17B18B1237.36(19)
B5C15B2Cl2144.9(2) B16B17B18B13-0.5(3)
B5C15B2B136.6(2) B16B17B18B19-63.7(2)
B5C15B2B3-106.5(2) B16B17B18B22-100.4(2)
B5C15B2B6-3.4(3) B16B17B21Cl21-110.8(2)
B5C15B2B7-66.4(2) B16B17B21B1537.84(19)
B5C15B3Cl3-144.7(2) B16B17B21B20101.5(2)
B5C15B3B2106.5(2) B16B17B21B22138.3(2)
B5C15B3B4-36.1(2) B16B17B22Cl22-146.93(19)
B5C15B3B766.5(2) B16B17B22B18100.9(2)
B5C15B3B84.2(3) B16B17B22B1963.8(2)
B5C15B4Cl4-108.3(2) B16B17B22B20-0.2(2)
B5C15B4B3143.0(2) B16B17B22B21-36.87(18)
B5C15B4B8102.3(2) B16B21B22Cl22147.13(19)
B5C15B4B939.63(19) B16B21B22B1737.32(18)
B5B1B2Cl2-144.6(2) B16B21B22B18-0.5(3)
B5B1B2C15-32.98(19) B16B21B22B19-64.1(2)
B5B1B2B3-0.2(3) B16B21B22B20-101.8(2)
B5B1B2B6100.9(2) B17B12B13Cl13-152.76(19)
B5B1B2B763.0(3) B17B12B13C1696.1(2)
B5B1B6Cl6148.87(19) B17B12B13B1463.0(2)
B5B1B6B2-100.5(2) B17B12B13B18-37.90(19)
B5B1B6B7-63.0(2) B17B12B13B19-0.1(3)
B5B1B6B1037.78(19) B17B12B16Cl16114.6(2)
B5B1B6B110.4(3) B17B12B16C16-133.8(2)
B5B1B10Cl10110.5(2) B17B12B16B15-101.2(2)
B5B1B10B6-137.5(2) B17B12B16B21-38.07(19)
B5B1B10B9-37.04(19) B17B12B18Cl18-113.1(2)
B5B1B10B11-100.3(2) B17B12B18B13138.0(2)
B5B4B8Cl8-148.21(19) B17B12B18B19100.5(2)
B5B4B8B3100.8(2) B17B12B18B2237.46(18)
B5B4B8B763.4(2) B17B16B21Cl21111.9(2)
B5B4B8B9-37.63(19) B17B16B21B15-138.6(2)
B5B4B8B110.1(3) B17B16B21B20-101.0(2)
B5B4B9Cl9-111.7(2) B17B16B21B22-37.22(18)
B5B4B9B8137.6(2) B17B18B19Cl19-148.36(19)
B5B4B9B1037.04(19) B17B18B19B13101.1(2)
B5B4B9B11100.1(2) B17B18B19B1463.4(2)
B5B9B10Cl10-110.4(2) B17B18B19B200.7(3)
B5B9B10B137.46(19) B17B18B19B22-36.65(19)
B5B9B10B6100.2(2) B17B18B22Cl22-109.2(2)
B5B9B10B11137.3(2) B17B18B22B19138.8(2)
B5B9B11Cl11-146.88(19) B17B18B22B20101.3(2)
B5B9B11B6-0.2(3) B17B18B22B2137.77(19)
B5B9B11B763.8(2) B17B21B22Cl22109.8(2)
B5B9B11B8100.9(2) B17B21B22B18-37.80(19)
B5B9B11B10-37.71(19) B17B21B22B19-101.5(2)
B5B10B11Cl11149.15(19) B17B21B22B20-139.2(2)
B5B10B11B6-100.7(2) B18B12B13Cl13-114.9(2)
B5B10B11B7-63.4(2) B18B12B13C16134.0(2)
B5B10B11B80.5(3) B18B12B13B14100.9(2)
B5B10B11B937.70(19) B18B12B13B1937.77(19)
B6B1B2Cl2114.5(2) B18B12B16Cl16152.31(19)
B6B1B2C15-133.9(2) B18B12B16C16-96.1(2)
B6B1B2B3-101.2(2) B18B12B16B15-63.5(2)
B6B1B2B7-37.89(19) B18B12B16B1737.71(19)
B6B1B5Cl5-152.9(2) B18B12B16B21-0.4(3)
B6B1B5C1596.2(2) B18B12B17Cl17111.4(2)
B6B1B5B463.2(3) B18B12B17B16-138.3(2)
B6B1B5B9-0.5(3) B18B12B17B21-101.0(2)
B6B1B5B10-38.31(19) B18B12B17B22-37.69(19)
B6B1B10Cl10-112.0(2) B18B13B14Cl14-153.43(18)
B6B1B10B5137.5(2) B18B13B14C1696.0(2)
B6B1B10B9100.5(2) B18B13B14B1563.6(2)
B6B1B10B1137.24(19) B18B13B14B19-38.02(19)
B6B2B3Cl3154.92(19) B18B13B14B20-0.4(3)
B6B2B3C15-95.9(2) B18B13B19Cl19-111.2(2)
B6B2B3B4-62.8(2) B18B13B19B14137.7(2)
B6B2B3B737.83(19) B18B13B19B20101.1(2)
B6B2B3B8-0.1(3) B18B13B19B2237.67(19)
B6B2B7Cl7111.3(2) B18B17B21Cl21148.75(19)
B6B2B7B3-138.2(2) B18B17B21B15-62.7(2)
B6B2B7B8-100.3(2) B18B17B21B16-100.5(2)
B6B2B7B11-37.14(18) B18B17B21B201.0(3)
B6B7B8Cl8148.28(19) B18B17B21B2237.80(18)
B6B7B8B3-101.0(2) B18B17B22Cl22112.2(2)
B6B7B8B4-63.3(2) B18B17B22B19-37.06(19)
B6B7B8B90.0(3) B18B17B22B20-101.1(2)
B6B7B8B1137.07(19) B18B17B22B21-137.8(2)
B6B7B11Cl11109.6(2) B18B19B20Cl20-148.35(19)
B6B7B11B8-138.3(2) B18B19B20B14100.1(2)
B6B7B11B9-101.2(2) B18B19B20B1562.7(2)
B6B7B11B10-37.24(19) B18B19B20B21-0.1(3)
B6B10B11Cl11-110.2(2) B18B19B20B22-37.39(19)
B6B10B11B737.27(19) B18B19B22Cl22-111.4(2)
B6B10B11B8101.2(2) B18B19B22B1737.04(19)
B6B10B11B9138.4(2) B18B19B22B20138.3(2)
B7B2B3Cl3117.1(2) B18B19B22B21100.7(2)
B7B2B3C15-133.7(2) B19B13B14Cl14-115.4(2)
B7B2B3B4-100.7(2) B19B13B14C16134.0(2)
B7B2B3B8-37.94(18) B19B13B14B15101.6(2)
B7B2B6Cl6-111.0(2) B19B13B14B2037.64(19)
B7B2B6B1138.1(2) B19B13B18Cl18112.1(2)
B7B2B6B10100.7(2) B19B13B18B12-138.0(2)
B7B2B6B1137.36(18) B19B13B18B17-100.5(2)
B7B3B4Cl4153.20(19) B19B13B18B22-37.44(19)
B7B3B4C15-95.7(2) B19B14B15Cl15-152.84(19)
B7B3B4B5-63.1(2) B19B14B15C1696.2(2)
B7B3B4B837.52(18) B19B14B15B1663.1(2)
B7B3B4B9-0.1(3) B19B14B15B20-37.84(19)
B7B3B8Cl8110.7(2) B19B14B15B210.7(3)
B7B3B8B4-138.1(2) B19B14B20Cl20-111.2(2)
B7B3B8B9-100.9(2) B19B14B20B15138.4(2)
B7B3B8B11-37.42(19) B19B14B20B21100.5(2)
B7B6B10Cl10-148.5(2) B19B14B20B2237.57(19)
B7B6B10B1101.1(2) B19B18B22Cl22112.0(2)
B7B6B10B563.1(3) B19B18B22B17-138.8(2)
B7B6B10B90.3(3) B19B18B22B20-37.54(19)
B7B6B10B11-36.94(19) B19B18B22B21-101.1(2)
B7B6B11Cl11-111.7(2) B19B20B21Cl21-149.15(19)
B7B6B11B837.46(19) B19B20B21B15101.3(2)
B7B6B11B9101.2(2) B19B20B21B1663.2(2)
B7B6B11B10138.7(2) B19B20B21B17-0.6(3)
B7B8B9Cl9149.23(19) B19B20B21B22-37.18(18)
B7B8B9B4-100.8(2) B19B20B22Cl22-112.4(2)
B7B8B9B5-62.8(2) B19B20B22B17101.3(2)
B7B8B9B100.1(3) B19B20B22B1837.49(19)
B7B8B9B1137.01(19) B19B20B22B21138.0(2)
B7B8B11Cl11110.8(2) B20B14B15Cl15-115.0(2)
B7B8B11B6-37.51(19) B20B14B15C16134.0(2)
B7B8B11B9-138.7(2) B20B14B15B16100.9(2)
B7B8B11B10-101.5(2) B20B14B15B2138.52(19)
B8B3B4Cl4115.7(2) B20B14B19Cl19110.5(2)
B8B3B4C15-133.2(2) B20B14B19B13-138.6(2)
B8B3B4B5-100.7(2) B20B14B19B18-101.1(2)
B8B3B4B9-37.59(19) B20B14B19B22-37.82(19)
B8B3B7Cl7-110.2(2) B20B15B16Cl16-153.48(18)
B8B3B7B2137.6(2) B20B15B16C1696.0(2)
B8B3B7B6100.5(2) B20B15B16B1263.2(2)
B8B3B7B1137.37(18) B20B15B16B17-0.2(2)
B8B4B5Cl5153.34(19) B20B15B16B21-37.62(18)
B8B4B5C15-96.1(2) B20B15B21Cl21-109.7(2)
B8B4B5B1-63.3(3) B20B15B21B16138.2(2)
B8B4B5B938.06(19) B20B15B21B17100.8(2)
B8B4B5B100.3(3) B20B15B21B2237.26(19)
B8B4B9Cl9110.7(2) B20B19B22Cl22110.4(2)
B8B4B9B5-137.6(2) B20B19B22B17-101.2(2)
B8B4B9B10-100.6(2) B20B19B22B18-138.3(2)
B8B4B9B11-37.49(19) B20B19B22B21-37.56(19)
B8B7B11Cl11-112.1(2) B20B21B22Cl22-111.0(2)
B8B7B11B6138.3(2) B20B21B22B17139.2(2)
B8B7B11B937.14(19) B20B21B22B18101.4(2)
B8B7B11B10101.1(2) B20B21B22B1937.69(19)
B8B9B10Cl10149.21(19) B21B15B16Cl16-115.9(2)
B8B9B10B1-63.0(2) B21B15B16C16133.6(2)
B8B9B10B5-100.4(2) B21B15B16B12100.8(2)
B8B9B10B6-0.2(3) B21B15B16B1737.41(18)
B8B9B10B1136.88(19) B21B15B20Cl20110.8(2)
B8B9B11Cl11112.2(2) B21B15B20B14-137.0(2)
B8B9B11B6-101.2(2) B21B15B20B19-99.9(2)
B8B9B11B7-37.17(19) B21B15B20B22-36.93(18)
B8B9B11B10-138.6(2) B21B16B17Cl17-110.5(2)
B9B4B5Cl5115.3(2) B21B16B17B12137.7(2)
B9B4B5C15-134.2(2) B21B16B17B18100.7(2)
B9B4B5B1-101.4(2) B21B16B17B2237.22(18)
B9B4B5B10-37.80(19) B21B17B18Cl18-151.9(2)
B9B4B8Cl8-110.6(2) B21B17B18B12100.0(2)
B9B4B8B3138.4(2) B21B17B18B1362.1(3)
B9B4B8B7101.0(2) B21B17B18B19-1.1(3)
B9B4B8B1137.69(19) B21B17B18B22-37.76(19)
B9B5B10Cl10110.1(2) B21B17B22Cl22-110.1(2)
B9B5B10B1-138.4(2) B21B17B22B18137.8(2)
B9B5B10B6-100.9(2) B21B17B22B19100.7(2)
B9B5B10B11-37.91(19) B21B17B22B2036.69(18)
B9B8B11Cl11-110.5(2) B21B20B22Cl22109.6(2)
B9B8B11B6101.2(2) B21B20B22B17-36.72(18)
B9B8B11B7138.7(2) B21B20B22B18-100.5(2)
B9B8B11B1037.22(19) B21B20B22B19-138.0(2)
B9B10B11Cl11111.4(2) B22B17B18Cl18-114.1(2)
B9B10B11B6-138.4(2) B22B17B18B12137.8(2)
B9B10B11B7-101.1(2) B22B17B18B1399.9(2)
B9B10B11B8-37.18(19) B22B17B18B1936.66(19)
B10B1B2Cl2152.28(19) B22B17B21Cl21111.0(2)
B10B1B2C15-96.1(2) B22B17B21B15-100.5(2)
B10B1B2B3-63.4(3) B22B17B21B16-138.3(2)
B10B1B2B637.80(19) B22B17B21B20-36.75(18)
B10B1B2B7-0.1(3) B22B18B19Cl19-111.7(2)
B10B1B5Cl5-114.6(2) B22B18B19B13137.8(2)
B10B1B5C15134.5(2) B22B18B19B14100.0(2)
B10B1B5B4101.5(2) B22B18B19B2037.40(19)
B10B1B5B937.79(19) B22B19B20Cl20-111.0(2)
B10B1B6Cl6111.1(2) B22B19B20B14137.5(2)
B10B1B6B2-138.3(2) B22B19B20B15100.1(2)
B10B1B6B7-100.8(2) B22B19B20B2137.29(18)
B10B1B6B11-37.41(18) B22B20B21Cl21-112.0(2)
B10B5B9Cl9-111.4(2) B22B20B21B15138.5(2)
B10B5B9B4138.4(2) B22B20B21B16100.4(2)
B10B5B9B8100.8(2) B22B20B21B1736.60(18)
B10B5B9B1137.80(18) C17C18C19C200.2(5)
B10B6B7Cl7147.62(19) C18C17C22C211.0(4)
B10B6B7B2-101.2(2) C18C17C22C23-176.4(3)
B10B6B7B3-63.5(2) C18C19C20C21-0.1(5)
B10B6B7B8-0.2(3) C19C20C21C220.5(5)
B10B6B7B1136.93(19) C20C21C22C17-0.9(5)
B10B6B11Cl11109.6(2) C20C21C22C23176.4(3)
B10B6B11B7-138.7(2) C22C17C18C19-0.7(5)
B10B6B11B8-101.3(2) C24C25C26C27-1.4(6)
B10B6B11B9-37.46(19) C25C24C29C280.7(6)
B10B9B11Cl11-109.2(2) C25C24C29C30175.3(5)
B10B9B11B637.48(18) C25C26C27C282.9(7)
B10B9B11B7101.5(2) C26C27C28C29-2.6(8)
B10B9B11B8138.6(2) C27C28C29C240.9(7)
B11B6B7Cl7110.7(2) C27C28C29C30-174.1(5)
B11B6B7B2-138.1(2) C29C24C25C26-0.4(5)
B11B6B7B3-100.5(2) C24AC25AC26AC27A-1.5(12)
B11B6B7B8-37.11(19) C25AC24AC29AC28A-0.3(19)
B11B6B10Cl10-111.6(2) C25AC24AC29AC30A174.0(10)
B11B6B10B1138.0(2) C25AC26AC27AC28A7(2)
B11B6B10B5100.0(2) C26AC27AC28AC29A-10(3)
B11B6B10B937.20(19) C27AC28AC29AC24A6(3)
B11B7B8Cl8111.2(2) C27AC28AC29AC30A-166.1(19)
B11B7B8B3-138.0(2) C29AC24AC25AC26A-2.1(10)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for rudi004.
AtomxyzU(eq)
H15095.713931.737177.8315
H26223.965153.566653.3617
H37954.526038.97297.9117
H48540.185664.498470.5518
H57413.594432.638993.5117
H7A4896.042800.188111.8426
H7B4870.43662.578741.8726
H7C5845.62919.298805.126
H86490.211811.416771.8421
H97274.981687.867951.1423
H109070.182636.218435.3225
H1110035.433747.157736.3323
H129256.963864.626558.3820
H14A6614.693139.175715.7428
H14B7215.192148.555521.9928
H14C7889.713293.055537.3928
H154216.2485278230.2916
H16400.5668.354454.3812
H176007.0910333.179171.8237
H184545.0410996.48471.6541
H194105.4210512.267267.944
H205114.579344.096756.5741
H216568.668656.117423.0240
H23A7597.639386.519269.1377
H23B7966.38850.928579.0977
H23C6988.888254.188947.177
H249617.658516.84133.9145
H2510730.019737.43955.7948
H2610400.169868.772123.6650
H278888.648817.842448.4149
H287826.327552.381651.3448
H30A7094.017446.09138.8970
H30B7577.086512.87534.6970
H30C8143.796945.66-109.9470
H24A7891.467483.37520.4348
H25A9542.78126.47118.4847
H26A10910.619301.91810.4648
H27A10623.079974.231917.2649
H28A9105.249121.032410.7249
H30D6947.357090.151350.7252
H30E6556.28221.521368.1752
H30F7053.57773.362088.1852

 

Table 8 Atomic Occupancy for rudi004.
AtomOccupancy AtomOccupancy AtomOccupancy
C240.795(6) H240.795(6) C250.795(6)
H250.795(6) C260.795(6) H260.795(6)
C270.795(6) H270.795(6) C280.795(6)
H280.795(6) C290.795(6) C300.795(6)
H30A0.795(6) H30B0.795(6) H30C0.795(6)
C24A0.205(6) H24A0.205(6) C25A0.205(6)
H25A0.205(6) C26A0.205(6) H26A0.205(6)
C27A0.205(6) H27A0.205(6) C28A0.205(6)
H28A0.205(6) C29A0.205(6) C30A0.205(6)
H30D0.205(6) H30E0.205(6) H30F0.205(6)

Experimental

Single crystals of C30H34B22Cl22Ni [rudi004] were []. A suitable crystal was selected and [] on a Bruker Photon III diffractometer. The crystal was kept at 100.00 K during data collection. Using Olex2 [1], the structure was solved with the SHELXT [2] structure solution program using Intrinsic Phasing and refined with the SHELXL [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. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [rudi004]

Crystal Data for C30H34B22Cl22Ni (M =1471.00 g/mol): triclinic, space group P-1 (no. 2), a = 11.9319(4) Å, b = 13.0302(4) Å, c = 19.2173(6) Å, α = 93.964(2)°, β = 98.5600(10)°, γ = 97.1400(10)°, V = 2919.90(16) Å3, Z = 2, T = 100.00 K, μ(CuKα) = 9.978 mm-1, Dcalc = 1.673 g/cm3, 93351 reflections measured (4.668° ≤ 2Θ ≤ 149.082°), 11733 unique (Rint = 0.0538, Rsigma = 0.0307) which were used in all calculations. The final R1 was 0.0385 (I > 2σ(I)) and wR2 was 0.1038 (all data).

Refinement model description

Number of restraints - 468, number of constraints - unknown.

Details:

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C29 = C30A-C29A
 1.51 with sigma of 0.02
 C29-C28 = C29-C24 = C27-C26 = C29A-C28A = C29A-C24A = C27A-C26A
 1.39 with sigma of 0.02
 C28-C27 = C26-C25 = C25-C24 = C28A-C27A = C26A-C25A = C25A-C24A
 1.38 with sigma of 0.02
 C30-C28 = C30-C24 = C30A-C28A = C30A-C24A
 2.52 with sigma of 0.04
 C29-C27 = C29A-C27A
 2.42 with sigma of 0.04
 C29-C25 = C29A-C25A
 2.41 with sigma of 0.04
 C28-C26 = C28A-C26A
 2.39 with sigma of 0.04
 C27-C25 = C26-C24 = C27A-C25A = C26A-C24A
 2.4 with sigma of 0.04
 C29-C28 ≈ C28-C27 ≈ C27-C26 ≈ C26-C25 ≈ C25-C24 ≈ C24-C29
≈ C29A-C28A ≈ C28A-
 C27A ≈ C27A-C26A ≈ C26A-C25A ≈ C25A-C24A ≈ C24A-C29A
 with sigma of 0.02
 C29-C25 ≈ C29-C27 ≈ C24-C26 ≈ C28-C24 ≈ C27-C25 ≈ C28-C26
≈ C29A-C25A ≈ C29A-
 C27A ≈ C24A-C26A ≈ C28A-C24A ≈ C27A-C25A ≈ C28A-C26A
 with sigma of 0.04
 C30-C24 ≈ C30-C28 ≈ C30A-C24A ≈ C30A-C28A
 with sigma of 0.04
3. Restrained planarity
 C24, C25, C26, C27, C28, C29, C30
 with sigma of 0.05
 C24A, C25A, C26A, C27A, C28A, C29A, C30A
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C24 ≈ C25 ≈ C26 ≈ C27 ≈ C28 ≈ C29 ≈ C30 ≈ C24A
≈ C25A ≈ C26A ≈ C27A ≈ C28A ≈ C29A ≈ C30A: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
5. Rigid body (RIGU) restrains
 C24, C25, C26, C27, C28, C29, C30, C24A, C25A, C26A, C27A, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C28A(H28A)
7.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C), C30A(H30D,H30E,H30F)
7.c Boron cage BH refined with riding coordinates:
 C15(H15), C16(H16)

This report has been created with Olex2, compiled on 2026.04.07 svn.r39635298 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.