rudi006

Table 1 Crystal data and structure refinement for rudi006.
Identification code rudi006
Empirical formula C10H24B11Cl11InN3
Formula weight 810.00
Temperature/K 100.00
Crystal system triclinic
Space group P-1
a/Å 15.4516(5)
b/Å 15.9289(5)
c/Å 16.4252(6)
α/° 105.9970(10)
β/° 114.8970(10)
γ/° 105.7150(10)
Volume/Å3 3159.02(19)
Z 4
ρcalcg/cm3 1.703
μ/mm‑1 14.629
F(000) 1584.0
Crystal size/mm3 0.236 × 0.186 × 0.132
Radiation CuKα (λ = 1.54178)
2Θ range for data collection/° 6.44 to 148.946
Index ranges -19 ≤ h ≤ 19, -19 ≤ k ≤ 19, -20 ≤ l ≤ 20
Reflections collected 109898
Independent reflections 12696 [Rint = 0.0505, Rsigma = 0.0263]
Data/restraints/parameters 12696/477/752
Goodness-of-fit on F2 1.047
Final R indexes [I>=2σ (I)] R1 = 0.0365, wR2 = 0.0959
Final R indexes [all data] R1 = 0.0388, wR2 = 0.0974
Largest diff. peak/hole / e Å-3 1.21/-2.01

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for rudi006. Ueq is defined as 1/3 of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
In11550.8(2)5323.7(2)7019.3(2)20.09(7)
N13246(2)6610.9(18)8609.7(19)22.5(5)
N22699.8(19)4519.1(16)7554.8(15)15.9(4)
N32201.4(19)5003.9(16)5858.0(18)22.0(5)
C13627(3)6054(3)9130(3)18.1(6)
C23744(3)5267(2)8472(3)17.5(6)
C32839(4)4061(3)6727(3)18.6(6)
C43058(3)4722(3)6253(3)20.0(6)
C54016(5)7263(3)8483(5)23.9(12)
C62909(4)7210(3)9167(3)23.4(9)
C72198(4)3759(3)7779(4)20.4(9)
C81216(3)4191(3)4934(3)25.1(8)
C92514(4)5828(3)5625(3)28.3(9)
C1A3959(7)6160(8)8921(11)21.5(11)
C2A3463(10)5085(7)8659(3)18.5(11)
C3A3208(9)4323(12)6976(8)18.5(10)
C4A2515(12)4227(7)5937(9)20.4(10)
C5A4020(18)7451(11)8666(18)19(2)
C6A3043(14)6990(12)9409(10)25.6(19)
C7A1957(12)3582(7)7379(13)16(2)
C8A1342(10)4680(13)4812(5)27.6(19)
C9A3195(7)5692(9)6024(11)24.5(18)
In26564.5(2)10103.7(2)7107.2(2)16.36(6)
N45894.9(19)8359.5(19)5885.7(19)17.9(5)
N58135.0(19)9766.5(18)7497.1(18)14.6(5)
N67153.9(19)9923.3(18)8716.8(18)15.7(5)
C106825(2)8347(2)5839(2)19.2(6)
C117802(2)8734(2)6872(2)17.9(6)
C128720(2)10030(2)8581(2)18.1(6)
C137998(2)9595(2)8907(2)16.9(6)
C145071(3)8266(3)4929(2)26.6(7)
C155430(3)7556(2)6079(2)23.0(7)
C168815(3)10411(3)7289(2)23.0(7)
C177590(3)10929(2)9490(2)20.2(6)
C186300(3)9271(2)8746(2)21.9(6)
Cl1812.3(5)11131.4(5)6717.7(5)15.78(14)
Cl2-527.7(5)8549.1(5)5556.0(5)19.04(14)
Cl3875.4(6)7622.7(5)4559.9(6)25.63(17)
Cl43070.1(6)9624.3(6)5111.8(6)24.37(16)
Cl53050.7(6)11828.1(5)6441.4(6)20.06(15)
Cl61246.3(6)9849.8(6)8331.4(5)21.91(15)
Cl71297.7(6)7626.8(5)6969.1(6)24.84(16)
Cl83587.1(6)8367.6(5)6662.3(6)21.37(15)
Cl94946.1(5)11037.6(5)7878.1(6)19.72(15)
Cl103485.6(6)11957.4(5)8891.5(5)20.95(15)
Cl113818.4(6)9766.8(5)9004.1(5)19.62(15)
C191506(2)9758(2)5750(2)14.1(5)
B11548(2)10447(2)6788(2)12.9(6)
B2879(2)9143(2)6202(2)12.2(6)
B31575(3)8688(2)5706(3)16.0(6)
B42681(3)9714(2)5986(2)14.8(6)
B52662(3)10800(2)6649(2)14.1(6)
B61746(3)9804(2)7530(2)13.4(6)
B71768(3)8717(2)6863(2)14.2(6)
B82882(3)9069(2)6720(2)13.4(6)
B93551(2)10381(2)7308(2)12.6(6)
B102849(3)10835(2)7806(2)13.0(6)
B112991(3)9764(2)7855(2)13.3(6)
Cl127518.5(6)3813.8(6)6482.5(6)28.61(17)
Cl139819.2(6)6079.1(6)7900.1(6)23.65(16)
Cl1410617.5(5)6872.8(5)10481.0(5)19.39(15)
Cl158799.5(6)5122.5(6)10620.4(6)21.27(15)
Cl166822.7(6)3212.5(5)8134.1(6)26.50(17)
Cl177177.9(6)6066.5(6)6470.3(5)23.23(16)
Cl189199.8(6)8008.1(5)9001.3(6)21.35(15)
Cl198533.5(6)7407.6(6)10752.3(5)23.55(16)
Cl206114.4(6)5070.7(6)9260.2(6)26.33(17)
Cl215287.7(6)4258.3(6)6627.3(6)24.12(16)
Cl226384.8(6)6839.4(5)8259.7(6)20.82(15)
C208651(2)5060(2)8702(2)14.5(6)
B127680(3)4736(2)7500(3)16.3(6)
B138853(3)5875(2)8222(3)14.9(6)
B149254(3)6274(2)9511(2)14.2(6)
B158328(3)5392(2)9583(3)15.1(6)
B167353(3)4433(2)8342(3)16.8(7)
B177577(3)5835(3)7540(2)15.4(6)
B188560(3)6789(2)8785(3)14.7(6)
B198238(3)6497(2)9639(2)14.8(6)
B207058(3)5350(3)8910(3)15.8(6)
B216654(3)4944(2)7615(3)15.5(6)
B227197(3)6214(2)8416(2)14.1(6)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for rudi006. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
In121.47(12)20.98(12)17.37(11)6.37(9)7.61(9)15.66(9)
N129.8(10)15.2(9)18.6(10)9.2(8)9.6(8)8.7(8)
N220.4(9)14.9(8)20.3(9)10.7(7)13.2(7)11.3(7)
N327.8(10)17.5(10)20.1(10)9.5(8)11.6(9)10.0(9)
C123.5(11)16.3(10)18.7(11)11.8(9)12.4(9)8.6(9)
C220.8(11)16.5(11)20.0(11)11.4(9)11.8(9)10.1(9)
C322.2(11)16.8(11)22.6(11)8.6(9)14.2(9)12.6(9)
C423.6(11)18.1(11)21.8(11)8.7(9)14.1(9)10.9(10)
C527.6(17)20.0(19)19(2)6.7(17)11.6(16)8.1(17)
C632.5(18)18.0(17)15.7(17)7.3(14)10.6(15)10.3(15)
C725.0(19)16.6(17)23(2)13.2(15)13.5(16)8.2(14)
C830.6(16)19.8(16)20.6(15)6.3(13)11.4(13)12.3(14)
C936.5(18)19.1(16)24.8(17)11.4(13)14.9(14)7.6(14)
C1A26.1(13)16.8(12)19.7(13)10.7(12)10.3(12)7.7(12)
C2A23.0(13)15.9(13)19.9(13)11.1(12)11.3(12)10.0(12)
C3A22.4(13)16.7(13)21.6(12)9.1(12)13.9(12)11.5(12)
C4A24.4(13)18.1(13)21.5(12)8.4(12)13.6(12)11.3(12)
C5A26(3)18(3)17(3)6(3)15(2)11(3)
C6A33(2)20(2)17(2)12(2)10(2)3(2)
C7A23(3)15(3)20(3)13(3)13(3)11(2)
C8A33(2)21(2)22(2)8(2)12(2)9(2)
C9A30(2)19(2)22(2)9(2)12(2)10(2)
In217.02(11)18.39(11)17.34(11)8.88(9)9.23(9)11.64(9)
N414.4(12)19.0(13)17.3(12)7.1(10)6.7(10)7.5(10)
N513.1(11)15.8(12)16.1(12)7.7(10)8.5(10)6.2(10)
N616.6(12)16.6(12)14.9(12)5.5(10)8.7(10)10.0(10)
C1019.8(15)21.2(15)16.2(14)5.8(12)10.4(12)10.0(13)
C1118.6(15)20.5(15)20.1(15)8.6(12)12.6(12)12.6(13)
C1214.1(14)21.9(15)17.9(15)9.4(12)7.4(12)9.0(12)
C1318.5(14)20.1(15)15.8(14)8.0(12)9.3(12)13.0(13)
C1420.2(16)24.5(17)18.1(16)6.3(13)1.9(13)5.0(14)
C1522.0(16)21.0(16)25.4(17)9.0(13)14.0(14)8.1(13)
C1618.7(15)31.0(18)25.0(17)16.8(14)12.9(13)11.9(14)
C1724.7(16)16.2(15)19.2(15)4.6(12)12.4(13)10.6(13)
C1821.6(16)23.8(16)23.1(16)9.6(13)14.6(13)10.2(14)
Cl115.8(3)16.7(3)18.9(3)9.4(3)9.1(3)11.3(3)
Cl210.5(3)17.5(3)21.8(3)8.0(3)4.8(3)3.8(3)
Cl325.1(4)17.3(3)19.2(4)-0.2(3)5.0(3)9.4(3)
Cl431.7(4)31.5(4)25.5(4)18.0(3)20.5(3)20.3(3)
Cl522.2(4)17.0(3)31.0(4)16.6(3)17.0(3)11.2(3)
Cl621.6(4)36.2(4)22.1(4)19.5(3)15.9(3)17.7(3)
Cl720.8(4)17.1(3)35.8(4)18.9(3)11.1(3)7.0(3)
Cl823.7(4)18.1(3)26.4(4)9.8(3)12.4(3)16.4(3)
Cl910.9(3)18.4(3)27.7(4)9.0(3)9.6(3)6.4(3)
Cl1016.7(3)16.2(3)18.5(3)-0.4(3)5.4(3)7.5(3)
Cl1117.9(3)27.8(4)15.8(3)13.0(3)6.5(3)14.5(3)
C1915.2(14)13.8(14)14.5(14)8.2(11)7.0(11)7.5(12)
B110.4(14)14.9(15)13.7(15)7.2(12)5.5(12)7.1(13)
B28.8(14)12.3(15)13.6(15)6.9(12)4.4(12)3.9(12)
B316.2(16)13.0(15)16.2(16)5.4(13)6.7(13)7.1(13)
B417.8(16)12.6(15)16.8(16)7.2(13)9.7(13)9.1(13)
B514.5(15)13.0(15)17.3(16)7.2(13)9.4(13)7.4(13)
B613.8(15)14.0(15)13.7(15)7.9(13)6.4(13)7.8(13)
B712.3(15)11.7(15)17.3(16)7.8(13)6.0(13)5.7(13)
B812.5(15)11.8(15)15.4(15)6.4(12)6.3(13)6.4(13)
B912.0(14)10.6(14)16.1(15)4.9(12)8.2(13)5.9(12)
B1011.6(14)12.9(15)14.7(15)5.6(12)6.9(12)6.3(13)
B1112.0(15)14.1(15)14.4(15)8.6(13)5.4(12)6.9(13)
Cl1227.5(4)25.5(4)23.9(4)2.0(3)12.4(3)11.7(3)
Cl1319.6(3)35.8(4)30.5(4)20.4(3)19.6(3)15.7(3)
Cl1412.2(3)18.1(3)22.3(4)9.0(3)5.3(3)6.1(3)
Cl1521.2(3)30.3(4)26.5(4)20.7(3)15.6(3)16.8(3)
Cl1620.1(4)14.8(3)40.3(4)14.1(3)13.0(3)5.5(3)
Cl1724.7(4)33.1(4)18.9(3)16.3(3)12.4(3)16.1(3)
Cl1818.9(3)13.9(3)27.8(4)11.9(3)8.5(3)6.8(3)
Cl1928.7(4)25.5(4)18.4(3)5.8(3)13.1(3)17.6(3)
Cl2020.6(4)43.6(5)36.9(4)28.6(4)22.3(3)20.6(4)
Cl2111.7(3)23.7(4)24.3(4)5.7(3)4.3(3)5.5(3)
Cl2219.9(3)24.7(4)27.8(4)15.3(3)13.7(3)17.5(3)
C2012.0(13)13.4(14)19.4(14)5.9(11)9.6(12)6.9(11)
B1213.6(15)15.5(16)17.6(16)5.3(13)7.3(13)7.4(13)
B1314.4(15)16.0(16)19.0(16)8.8(13)11.1(13)8.1(13)
B1412.2(15)12.8(15)16.9(16)5.6(13)8.0(13)5.6(13)
B1514.3(15)17.6(16)19.6(16)11.2(13)10.6(13)9.6(13)
B1611.9(15)14.4(16)24.9(18)8.9(14)10.5(14)5.6(13)
B1714.4(15)18.7(16)15.9(16)8.9(13)8.8(13)8.7(14)
B1816.2(15)14.2(15)19.5(16)9.9(13)11.1(13)9.5(13)
B1913.2(15)15.5(16)15.8(16)6.3(13)7.6(13)7.4(13)
B2013.9(15)19.1(16)19.5(16)10.8(14)9.9(13)10.1(14)
B2111.7(15)14.6(16)20.0(17)7.2(13)8.5(13)6.4(13)
B2214.0(15)15.8(16)14.9(15)7.7(13)7.5(13)9.2(13)

 

Table 4 Bond Lengths for rudi006.
AtomAtomLength/Å AtomAtomLength/Å
In1N12.503(3) B2B71.783(4)
In1N22.471(2) B3B41.793(5)
In1N32.503(3) B3B71.780(5)
N1C11.463(3) B3B81.779(5)
N1C51.482(3) B4B51.787(4)
N1C61.486(3) B4B81.772(5)
N1C1A1.465(3) B4B91.774(5)
N1C5A1.483(3) B5B91.773(4)
N1C6A1.483(3) B5B101.780(5)
N2C21.489(3) B6B71.793(5)
N2C31.488(3) B6B101.798(5)
N2C71.476(4) B6B111.791(4)
N2C2A1.488(3) B7B81.795(5)
N2C3A1.488(3) B7B111.792(5)
N2C7A1.477(5) B8B91.801(4)
N3C41.460(3) B8B111.797(5)
N3C81.484(3) B9B101.792(4)
N3C91.481(3) B9B111.790(5)
N3C4A1.464(3) B10B111.796(4)
N3C8A1.483(3) Cl12B121.764(3)
N3C9A1.484(3) Cl13B131.763(3)
C1C21.521(4) Cl14B141.771(3)
C3C41.520(4) Cl15B151.773(3)
C1AC2A1.520(4) Cl16B161.762(3)
C3AC4A1.521(4) Cl17B171.782(3)
In2N42.537(3) Cl18B181.777(3)
In2N52.485(2) Cl19B191.770(3)
In2N62.537(2) Cl20B201.776(3)
N4C101.476(4) Cl21B211.781(3)
N4C141.483(4) Cl22B221.782(3)
N4C151.474(4) C20B121.715(4)
N5C111.480(4) C20B131.720(4)
N5C121.481(4) C20B141.714(4)
N5C161.478(4) C20B151.718(4)
N6C131.479(3) C20B161.722(4)
N6C171.485(4) B12B131.791(5)
N6C181.470(4) B12B161.797(5)
C10C111.516(4) B12B171.785(5)
C12C131.516(4) B12B211.779(5)
Cl1B11.768(3) B13B141.792(5)
Cl2B21.771(3) B13B171.783(5)
Cl3B31.767(3) B13B181.774(5)
Cl4B41.762(3) B14B151.784(5)
Cl5B51.763(3) B14B181.784(5)
Cl6B61.779(3) B14B191.783(4)
Cl7B71.779(3) B15B161.791(5)
Cl8B81.771(3) B15B191.785(5)
Cl9B91.777(3) B15B201.773(5)
Cl10B101.777(3) B16B201.782(5)
Cl11B111.777(3) B16B211.783(5)
C19B11.719(4) B17B181.794(5)
C19B21.716(4) B17B211.793(5)
C19B31.722(4) B17B221.791(5)
C19B41.716(4) B18B191.805(5)
C19B51.717(4) B18B221.795(5)
B1B21.791(5) B19B201.802(5)
B1B51.792(4) B19B221.792(5)
B1B61.781(5) B20B211.798(5)
B1B101.774(4) B20B221.788(5)
B2B31.784(5) B21B221.793(5)
B2B61.781(4)    

 

Table 5 Bond Angles for rudi006.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
N2In1N173.60(7) B5B9B8108.1(2)
N2In1N372.53(8) B5B9B1059.89(17)
N3In1N1100.56(8) B5B9B11108.0(2)
C1N1In1103.0(2) B10B9B8108.3(2)
C1N1C5116.0(4) B11B9B860.06(18)
C1N1C6108.5(3) B11B9B1060.18(18)
C5N1In1115.5(3) Cl10B10B5121.5(2)
C5N1C6108.3(3) Cl10B10B6121.3(2)
C6N1In1104.9(2) Cl10B10B9123.0(2)
C1AN1In1107.5(5) Cl10B10B11123.1(2)
C1AN1C5A96.2(13) B1B10Cl10120.4(2)
C1AN1C6A109.2(10) B1B10B560.56(18)
C5AN1In1123.9(10) B1B10B659.81(18)
C6AN1In1110.7(7) B1B10B9107.9(2)
C6AN1C5A107.9(11) B1B10B11107.6(2)
C2N2In1108.57(18) B5B10B6108.1(2)
C3N2In1108.7(2) B5B10B959.52(18)
C3N2C2110.7(3) B5B10B11107.5(2)
C7N2In1110.0(2) B9B10B6107.8(2)
C7N2C2109.6(3) B9B10B1159.84(18)
C7N2C3109.3(3) B11B10B659.79(18)
C2AN2In1108.1(5) Cl11B11B6122.3(2)
C3AN2In1114.8(5) Cl11B11B7121.6(2)
C3AN2C2A114.1(8) Cl11B11B8120.9(2)
C7AN2In1103.3(7) Cl11B11B9121.1(2)
C7AN2C2A106.6(8) Cl11B11B10121.9(2)
C7AN2C3A109.1(10) B6B11B760.06(18)
C4N3In1110.31(19) B6B11B8108.2(2)
C4N3C8112.7(3) B6B11B1060.17(17)
C4N3C9112.0(3) B7B11B860.04(18)
C8N3In1100.7(2) B7B11B10108.3(2)
C9N3In1112.9(2) B9B11B6108.2(2)
C9N3C8107.7(3) B9B11B7108.3(2)
C4AN3In1105.4(5) B9B11B860.27(18)
C4AN3C8A110.2(8) B9B11B1059.98(17)
C4AN3C9A97.8(9) B10B11B8108.3(2)
C8AN3In1110.7(7) B12C20B1362.85(19)
C8AN3C9A107.0(9) B12C20B15115.0(2)
C9AN3In1124.6(6) B12C20B1663.04(19)
N1C1C2110.3(3) B13C20B16115.2(2)
N2C2C1111.9(3) B14C20B12115.1(2)
N2C3C4112.6(3) B14C20B1362.92(19)
N3C4C3111.4(3) B14C20B1562.65(18)
N1C1AC2A118.1(9) B14C20B16115.0(2)
N2C2AC1A108.9(8) B15C20B13114.8(2)
N2C3AC4A108.5(8) B15C20B1662.77(19)
N3C4AC3A118.4(9) Cl12B12B13119.2(2)
N5In2N472.51(8) Cl12B12B16120.0(2)
N5In2N672.70(8) Cl12B12B17126.2(2)
N6In2N499.45(8) Cl12B12B21126.9(2)
C10N4In2104.04(17) C20B12Cl12119.7(2)
C10N4C14110.2(2) C20B12B1358.71(18)
C14N4In2102.87(18) C20B12B1658.66(18)
C15N4In2119.32(19) C20B12B17104.5(2)
C15N4C10110.9(2) C20B12B21104.3(2)
C15N4C14109.0(2) B13B12B16108.2(2)
C11N5In2110.86(17) B17B12B1359.80(19)
C11N5C12112.0(2) B17B12B16108.3(2)
C12N5In2107.20(17) B21B12B13108.1(2)
C16N5In2107.29(18) B21B12B1659.82(19)
C16N5C11110.1(2) B21B12B1760.40(18)
C16N5C12109.3(2) Cl13B13B12120.3(2)
C13N6In2109.13(17) Cl13B13B14120.2(2)
C13N6C17110.6(2) Cl13B13B17125.4(2)
C17N6In2103.30(17) Cl13B13B18125.0(2)
C18N6In2115.19(18) C20B13Cl13121.3(2)
C18N6C13109.8(2) C20B13B1258.45(18)
C18N6C17108.6(2) C20B13B1458.37(18)
N4C10C11112.0(2) C20B13B17104.4(2)
N5C11C10111.2(2) C20B13B18104.6(2)
N5C12C13112.6(2) B12B13B14107.7(2)
N6C13C12112.2(2) B17B13B1259.94(19)
B1C19B3114.7(2) B17B13B14108.2(2)
B2C19B162.83(18) B18B13B12108.5(2)
B2C19B362.50(18) B18B13B1460.04(18)
B2C19B4114.6(2) B18B13B1760.58(18)
B2C19B5115.0(2) Cl14B14B13121.0(2)
B4C19B1114.7(2) Cl14B14B15119.4(2)
B4C19B362.86(18) Cl14B14B18125.6(2)
B4C19B562.75(18) Cl14B14B19124.2(2)
B5C19B162.87(18) C20B14Cl14121.3(2)
B5C19B3115.0(2) C20B14B1358.71(18)
Cl1B1B2120.4(2) C20B14B1558.78(18)
Cl1B1B5120.2(2) C20B14B18104.4(2)
Cl1B1B6125.2(2) C20B14B19105.0(2)
Cl1B1B10124.9(2) B15B14B13108.2(2)
C19B1Cl1121.4(2) B18B14B1359.47(18)
C19B1B258.51(17) B18B14B15108.4(2)
C19B1B558.51(17) B19B14B13108.5(2)
C19B1B6104.4(2) B19B14B1560.06(18)
C19B1B10104.6(2) B19B14B1860.79(18)
B2B1B5107.8(2) Cl15B15B14119.1(2)
B6B1B259.80(18) Cl15B15B16120.4(2)
B6B1B5108.3(2) Cl15B15B19124.8(2)
B10B1B2108.4(2) C20B15Cl15120.6(2)
B10B1B559.88(18) C20B15B1458.56(18)
B10B1B660.77(18) C20B15B1658.72(18)
Cl2B2B1119.1(2) C20B15B19104.7(2)
Cl2B2B3121.0(2) C20B15B20104.6(2)
Cl2B2B6124.5(2) B14B15B16108.3(2)
Cl2B2B7125.9(2) B14B15B1959.93(18)
C19B2Cl2121.1(2) B19B15B16108.9(2)
C19B2B158.66(17) B20B15Cl15126.1(2)
C19B2B358.91(17) B20B15B14108.5(2)
C19B2B6104.6(2) B20B15B1660.01(19)
C19B2B7104.7(2) B20B15B1960.86(18)
B3B2B1108.3(2) Cl16B16B12120.5(2)
B6B2B159.84(18) Cl16B16B15120.7(2)
B6B2B3108.4(2) Cl16B16B20125.2(2)
B6B2B760.43(18) Cl16B16B21125.1(2)
B7B2B1108.2(2) C20B16Cl16122.0(2)
B7B2B359.88(18) C20B16B1258.30(18)
Cl3B3B2120.7(2) C20B16B1558.50(18)
Cl3B3B4120.2(2) C20B16B20104.0(2)
Cl3B3B7125.3(2) C20B16B21103.9(2)
Cl3B3B8124.7(2) B15B16B12107.6(2)
C19B3Cl3121.6(2) B20B16B12107.9(2)
C19B3B258.59(17) B20B16B1559.48(19)
C19B3B458.42(17) B20B16B2160.57(18)
C19B3B7104.5(2) B21B16B1259.59(19)
C19B3B8104.3(2) B21B16B15107.8(2)
B2B3B4107.7(2) Cl17B17B12121.8(2)
B7B3B260.04(18) Cl17B17B13121.9(2)
B7B3B4107.9(2) Cl17B17B18121.8(2)
B8B3B2108.4(2) Cl17B17B21121.7(2)
B8B3B459.49(18) Cl17B17B22122.1(2)
B8B3B760.59(18) B12B17B18107.8(2)
Cl4B4B3118.7(2) B12B17B2159.62(18)
Cl4B4B5122.2(2) B12B17B22107.5(2)
Cl4B4B8122.9(2) B13B17B1260.27(18)
Cl4B4B9125.5(2) B13B17B1859.46(18)
C19B4Cl4122.2(2) B13B17B21107.9(2)
C19B4B358.72(18) B13B17B22107.4(2)
C19B4B558.64(17) B21B17B18108.2(2)
C19B4B8104.8(2) B22B17B1860.09(18)
C19B4B9104.5(2) B22B17B2160.04(19)
B5B4B3108.2(2) Cl18B18B14121.7(2)
B8B4B359.86(18) Cl18B18B17121.3(2)
B8B4B5108.8(2) Cl18B18B19122.5(2)
B8B4B961.04(18) Cl18B18B22123.1(2)
B9B4B3108.5(2) B13B18Cl18120.5(2)
B9B4B559.72(18) B13B18B1460.49(18)
Cl5B5B1121.2(2) B13B18B1759.95(18)
Cl5B5B4119.8(2) B13B18B19108.3(2)
Cl5B5B9124.4(2) B13B18B22107.6(2)
Cl5B5B10125.3(2) B14B18B17108.1(2)
C19B5Cl5121.8(2) B14B18B1959.57(18)
C19B5B158.62(17) B14B18B22107.0(2)
C19B5B458.61(18) B17B18B19108.1(2)
C19B5B9104.5(2) B17B18B2259.89(18)
C19B5B10104.4(2) B22B18B1959.72(18)
B4B5B1107.8(2) Cl19B19B14121.8(2)
B9B5B1108.0(2) Cl19B19B15121.7(2)
B9B5B459.75(18) Cl19B19B18122.3(2)
B9B5B1060.59(18) Cl19B19B20122.2(2)
B10B5B159.56(18) Cl19B19B22122.8(2)
B10B5B4108.2(2) B14B19B1560.01(18)
Cl6B6B1121.3(2) B14B19B1859.64(18)
Cl6B6B2121.4(2) B14B19B20107.2(2)
Cl6B6B7121.8(2) B14B19B22107.2(2)
Cl6B6B10121.9(2) B15B19B18107.5(2)
Cl6B6B11122.6(2) B15B19B2059.23(18)
B1B6B7108.2(2) B15B19B22106.9(2)
B1B6B1059.42(18) B20B19B18107.5(2)
B1B6B11107.5(2) B22B19B1859.86(18)
B2B6B160.36(18) B22B19B2059.68(18)
B2B6B759.85(18) Cl20B20B16121.2(2)
B2B6B10107.8(2) Cl20B20B19121.9(2)
B2B6B11107.6(2) Cl20B20B21121.5(2)
B7B6B10108.1(2) Cl20B20B22122.1(2)
B11B6B759.98(18) B15B20Cl20121.9(2)
B11B6B1060.04(18) B15B20B1660.52(18)
Cl7B7B2121.7(2) B15B20B1959.90(18)
Cl7B7B3121.4(2) B15B20B21107.9(2)
Cl7B7B6121.9(2) B15B20B22107.6(2)
Cl7B7B8121.8(2) B16B20B19108.6(2)
Cl7B7B11122.4(2) B16B20B2159.73(19)
B2B7B659.73(17) B16B20B22107.9(2)
B2B7B8107.7(2) B21B20B19108.2(2)
B2B7B11107.5(2) B22B20B1959.89(19)
B3B7B260.08(18) B22B20B2160.00(18)
B3B7B6108.0(2) Cl21B21B16122.0(2)
B3B7B859.68(18) Cl21B21B17121.4(2)
B3B7B11107.7(2) Cl21B21B20121.6(2)
B6B7B8108.1(2) Cl21B21B22121.5(2)
B11B7B659.96(18) B12B21Cl21122.2(2)
B11B7B860.12(18) B12B21B1660.60(19)
Cl8B8B3121.4(2) B12B21B1759.98(19)
Cl8B8B4120.1(2) B12B21B20108.0(2)
Cl8B8B7123.3(2) B12B21B22107.7(2)
Cl8B8B9121.2(2) B16B21B17108.5(2)
Cl8B8B11123.4(2) B16B21B2059.70(19)
B3B8B759.74(18) B16B21B22107.6(2)
B3B8B9107.9(2) B17B21B20108.0(2)
B3B8B11107.5(2) B17B21B2259.94(18)
B4B8B360.65(18) B22B21B2059.74(18)
B4B8B7108.1(2) Cl22B22B17121.7(2)
B4B8B959.52(18) Cl22B22B18122.1(2)
B4B8B11107.3(2) Cl22B22B19121.1(2)
B7B8B9107.7(2) Cl22B22B20120.9(2)
B7B8B1159.84(18) Cl22B22B21121.2(2)
B11B8B959.66(18) B17B22B1860.03(18)
Cl9B9B8122.2(2) B17B22B19108.8(2)
Cl9B9B10121.5(2) B17B22B2160.02(18)
Cl9B9B11122.6(2) B19B22B1860.41(18)
B4B9Cl9121.4(2) B19B22B21108.8(2)
B4B9B859.44(18) B20B22B17108.5(2)
B4B9B10108.2(2) B20B22B18108.5(2)
B4B9B11107.6(2) B20B22B1960.43(18)
B5B9Cl9120.8(2) B20B22B2160.26(19)
B5B9B460.53(18) B21B22B18108.2(2)

 

Table 6 Torsion Angles for rudi006.
ABCDAngle/˚ ABCDAngle/˚
In1N1C1C256.4(3) B10B9B11B8138.4(2)
In1N1C1AC2A-30.9(13) B11B6B7Cl7111.7(3)
In1N2C2C133.6(3) B11B6B7B2-137.7(2)
In1N2C3C444.0(4) B11B6B7B3-100.5(2)
In1N2C2AC1A-48.0(11) B11B6B7B8-37.3(2)
In1N2C3AC4A-26.3(12) B11B6B10Cl10-112.6(3)
In1N3C4C339.2(3) B11B6B10B1138.0(2)
In1N3C4AC3A-47.6(12) B11B6B10B5100.1(2)
N1C1C2N2-65.1(4) B11B6B10B937.2(2)
N1C1AC2AN256.2(16) B11B7B8Cl8112.4(3)
N2C3C4N3-58.2(4) B11B7B8B3-137.9(2)
N2C3AC4AN352.1(16) B11B7B8B4-99.9(2)
C2N2C3C4-75.2(4) B11B7B8B9-37.0(2)
C3N2C2C1152.9(3) B11B8B9Cl9111.8(3)
C5N1C1C2-70.7(4) B11B8B9B4-138.2(2)
C6N1C1C2167.2(3) B11B8B9B5-100.8(2)
C7N2C2C1-86.5(4) B11B8B9B10-37.4(2)
C7N2C3C4164.0(4) B11B9B10Cl10112.0(3)
C8N3C4C3-72.5(4) B11B9B10B1-100.3(2)
C9N3C4C3165.9(3) B11B9B10B5-138.1(2)
C2AN2C3AC4A-151.9(9) B11B9B10B6-37.1(2)
C3AN2C2AC1A81.0(13) Cl12B12B13Cl131.4(4)
C5AN1C1AC2A-159.4(14) Cl12B12B13C20-109.0(2)
C6AN1C1AC2A89.2(14) Cl12B12B13B14-141.6(2)
C7AN2C2AC1A-158.5(11) Cl12B12B13B17117.2(3)
C7AN2C3AC4A89.0(13) Cl12B12B13B18154.9(2)
C8AN3C4AC3A-167.1(12) Cl12B12B16Cl16-2.4(4)
C9AN3C4AC3A81.6(13) Cl12B12B16C20108.6(3)
In2N4C10C1153.3(3) Cl12B12B16B15141.5(2)
In2N5C11C1034.1(3) Cl12B12B16B20-155.7(2)
In2N5C12C1349.3(3) Cl12B12B16B21-117.8(3)
In2N6C13C1235.4(3) Cl12B12B17Cl175.4(4)
N4C10C11N5-62.6(3) Cl12B12B17B13-105.8(3)
N5C12C13N6-60.0(3) Cl12B12B17B18-142.9(2)
C11N5C12C13-72.6(3) Cl12B12B17B21116.1(3)
C12N5C11C10153.8(2) Cl12B12B17B22153.8(2)
C14N4C10C11163.0(3) Cl12B12B21Cl21-4.7(4)
C15N4C10C11-76.2(3) Cl12B12B21B16106.6(3)
C16N5C11C10-84.5(3) Cl12B12B21B17-115.0(3)
C16N5C12C13165.2(2) Cl12B12B21B20144.2(2)
C17N6C13C12-77.6(3) Cl12B12B21B22-152.7(2)
C18N6C13C12162.6(2) Cl13B13B14Cl14-0.2(4)
Cl1B1B2Cl2-0.3(3) Cl13B13B14C20-110.4(2)
Cl1B1B2C19110.5(2) Cl13B13B14B15-143.4(2)
Cl1B1B2B3143.4(2) Cl13B13B14B18115.5(3)
Cl1B1B2B6-115.5(3) Cl13B13B14B19152.9(2)
Cl1B1B2B7-153.1(2) Cl13B13B17Cl17-3.4(4)
Cl1B1B5Cl50.1(3) Cl13B13B17B12107.7(3)
Cl1B1B5C19-110.6(2) Cl13B13B17B18-114.0(3)
Cl1B1B5B4-143.7(2) Cl13B13B17B21144.9(2)
Cl1B1B5B9153.2(2) Cl13B13B17B22-151.7(2)
Cl1B1B5B10115.3(3) Cl13B13B18Cl183.8(4)
Cl1B1B6Cl6-3.0(4) Cl13B13B18B14-107.8(3)
Cl1B1B6B2107.8(3) Cl13B13B18B17114.6(3)
Cl1B1B6B7145.2(2) Cl13B13B18B19-144.6(2)
Cl1B1B6B10-114.1(3) Cl13B13B18B22152.3(2)
Cl1B1B6B11-151.5(2) Cl14B14B15Cl15-0.8(3)
Cl1B1B10Cl103.6(4) Cl14B14B15C20-110.9(2)
Cl1B1B10B5-107.7(3) Cl14B14B15B16-143.4(2)
Cl1B1B10B6114.5(3) Cl14B14B15B19114.9(3)
Cl1B1B10B9-145.0(2) Cl14B14B15B20153.0(2)
Cl1B1B10B11151.8(2) Cl14B14B18Cl18-1.4(4)
Cl2B2B3Cl3-0.6(4) Cl14B14B18B13108.2(3)
Cl2B2B3C19110.0(2) Cl14B14B18B17146.1(2)
Cl2B2B3B4142.9(2) Cl14B14B18B19-113.1(3)
Cl2B2B3B7-116.3(3) Cl14B14B18B22-150.8(2)
Cl2B2B3B8-154.2(2) Cl14B14B19Cl193.8(4)
Cl2B2B6Cl64.2(4) Cl14B14B19B15-107.1(3)
Cl2B2B6B1-106.5(3) Cl14B14B19B18115.2(3)
Cl2B2B6B7115.3(3) Cl14B14B19B20-144.2(2)
Cl2B2B6B10-143.6(2) Cl14B14B19B22153.0(2)
Cl2B2B6B11153.1(2) Cl15B15B16Cl161.4(3)
Cl2B2B7Cl7-2.1(4) Cl15B15B16C20-109.5(2)
Cl2B2B7B3108.4(3) Cl15B15B16B12-142.4(2)
Cl2B2B7B6-113.2(3) Cl15B15B16B20116.8(3)
Cl2B2B7B8145.7(2) Cl15B15B16B21154.8(2)
Cl2B2B7B11-150.9(2) Cl15B15B19Cl19-4.6(4)
Cl3B3B4Cl4-1.5(3) Cl15B15B19B14106.4(3)
Cl3B3B4C19110.7(3) Cl15B15B19B18143.9(2)
Cl3B3B4B5143.5(2) Cl15B15B19B20-115.7(3)
Cl3B3B4B8-115.0(3) Cl15B15B19B22-153.2(2)
Cl3B3B4B9-153.3(2) Cl15B15B20Cl202.8(4)
Cl3B3B7Cl72.7(4) Cl15B15B20B16-107.6(3)
Cl3B3B7B2-108.3(3) Cl15B15B20B19113.7(3)
Cl3B3B7B6-145.3(2) Cl15B15B20B21-145.2(2)
Cl3B3B7B8113.8(3) Cl15B15B20B22151.4(2)
Cl3B3B7B11151.4(2) Cl16B16B20Cl20-3.5(4)
Cl3B3B8Cl8-1.7(4) Cl16B16B20B15108.0(3)
Cl3B3B8B4107.6(3) Cl16B16B20B19145.1(2)
Cl3B3B8B7-114.5(3) Cl16B16B20B21-114.3(3)
Cl3B3B8B9145.1(2) Cl16B16B20B22-151.5(2)
Cl3B3B8B11-152.0(2) Cl16B16B21Cl213.8(4)
Cl4B4B5Cl5-0.5(4) Cl16B16B21B12-107.9(3)
Cl4B4B5C19110.7(3) Cl16B16B21B17-145.2(2)
Cl4B4B5B1143.9(2) Cl16B16B21B20114.3(3)
Cl4B4B5B9-115.3(3) Cl16B16B21B22151.4(2)
Cl4B4B5B10-153.1(2) Cl17B17B18Cl18-1.3(4)
Cl4B4B8Cl84.8(4) Cl17B17B18B13-110.9(3)
Cl4B4B8B3-106.6(3) Cl17B17B18B14-149.0(2)
Cl4B4B8B7-144.1(2) Cl17B17B18B19148.0(2)
Cl4B4B8B9115.6(3) Cl17B17B18B22111.4(3)
Cl4B4B8B11152.7(2) Cl17B17B21Cl21-0.8(4)
Cl4B4B9Cl9-0.2(4) Cl17B17B21B12110.8(3)
Cl4B4B9B5109.9(3) Cl17B17B21B16148.5(2)
Cl4B4B9B8-111.6(3) Cl17B17B21B20-148.3(2)
Cl4B4B9B10147.5(2) Cl17B17B21B22-111.5(3)
Cl4B4B9B11-148.9(2) Cl17B17B22Cl220.5(4)
Cl5B5B9Cl93.7(4) Cl17B17B22B18-110.9(3)
Cl5B5B9B4-107.4(3) Cl17B17B22B19-147.9(2)
Cl5B5B9B8-144.3(2) Cl17B17B22B20147.9(2)
Cl5B5B9B10114.7(3) Cl17B17B22B21110.7(3)
Cl5B5B9B11152.2(2) Cl18B18B19Cl190.2(4)
Cl5B5B10Cl10-0.9(4) Cl18B18B19B14-110.4(3)
Cl5B5B10B1108.7(3) Cl18B18B19B15-148.1(2)
Cl5B5B10B6146.3(2) Cl18B18B19B20149.5(2)
Cl5B5B10B9-113.3(3) Cl18B18B19B22112.2(3)
Cl5B5B10B11-150.5(2) Cl18B18B22Cl22-1.0(4)
Cl6B6B7Cl7-0.3(4) Cl18B18B22B17109.8(3)
Cl6B6B7B2110.3(3) Cl18B18B22B19-111.2(3)
Cl6B6B7B3147.6(2) Cl18B18B22B20-149.2(2)
Cl6B6B7B8-149.3(2) Cl18B18B22B21147.0(2)
Cl6B6B7B11-112.0(3) Cl19B19B20Cl200.6(4)
Cl6B6B10Cl10-0.7(3) Cl19B19B20B15-110.4(3)
Cl6B6B10B1-110.0(3) Cl19B19B20B16-147.7(2)
Cl6B6B10B5-148.0(2) Cl19B19B20B21149.0(2)
Cl6B6B10B9149.1(2) Cl19B19B20B22112.0(3)
Cl6B6B10B11112.0(2) Cl19B19B22Cl22-0.6(4)
Cl6B6B11Cl110.1(4) Cl19B19B22B17148.0(2)
Cl6B6B11B7110.7(3) Cl19B19B22B18111.1(3)
Cl6B6B11B8148.0(2) Cl19B19B22B20-110.9(3)
Cl6B6B11B9-148.2(2) Cl19B19B22B21-148.2(2)
Cl6B6B11B10-110.9(3) Cl20B20B21Cl210.9(4)
Cl7B7B8Cl80.5(4) Cl20B20B21B12-148.1(2)
Cl7B7B8B3110.3(3) Cl20B20B21B16-110.2(3)
Cl7B7B8B4148.3(2) Cl20B20B21B17148.4(2)
Cl7B7B8B9-148.8(2) Cl20B20B21B22111.5(3)
Cl7B7B8B11-111.8(3) Cl20B20B22Cl220.2(4)
Cl7B7B11Cl110.9(4) Cl20B20B22B17-147.5(2)
Cl7B7B11B6-110.9(3) Cl20B20B22B18148.8(2)
Cl7B7B11B8110.8(3) Cl20B20B22B19110.9(3)
Cl7B7B11B9148.3(2) Cl20B20B22B21-110.5(3)
Cl7B7B11B10-148.2(2) Cl21B21B22Cl220.5(4)
Cl8B8B9Cl9-1.2(4) Cl21B21B22B17-110.6(3)
Cl8B8B9B4108.8(3) Cl21B21B22B18-147.9(2)
Cl8B8B9B5146.2(2) Cl21B21B22B19148.1(2)
Cl8B8B9B10-150.4(2) Cl21B21B22B20110.7(3)
Cl8B8B9B11-113.0(3) C20B12B13Cl13110.4(3)
Cl8B8B11Cl11-1.0(4) C20B12B13B14-32.6(2)
Cl8B8B11B6-149.5(2) C20B12B13B17-133.8(2)
Cl8B8B11B7-112.2(3) C20B12B13B18-96.1(2)
Cl8B8B11B9109.5(3) C20B12B16Cl16-111.0(3)
Cl8B8B11B10146.8(2) C20B12B16B1532.9(2)
Cl9B9B10Cl10-0.1(4) C20B12B16B2095.7(2)
Cl9B9B10B1147.6(2) C20B12B16B21133.6(2)
Cl9B9B10B5109.8(3) C20B12B17Cl17150.8(2)
Cl9B9B10B6-149.2(2) C20B12B17B1339.6(2)
Cl9B9B10B11-112.1(3) C20B12B17B182.6(3)
Cl9B9B11Cl11-0.9(3) C20B12B17B21-98.5(2)
Cl9B9B11B6147.9(2) C20B12B17B22-60.8(3)
Cl9B9B11B7-148.5(2) C20B12B21Cl21-151.0(2)
Cl9B9B11B8-111.2(2) C20B12B21B16-39.7(2)
Cl9B9B11B10110.5(3) C20B12B21B1798.7(2)
Cl10B10B11Cl11-1.9(4) C20B12B21B20-2.1(3)
Cl10B10B11B6109.8(3) C20B12B21B2261.0(3)
Cl10B10B11B7147.0(2) C20B13B14Cl14110.2(3)
Cl10B10B11B8-149.4(2) C20B13B14B15-33.1(2)
Cl10B10B11B9-111.9(3) C20B13B14B18-134.1(2)
C19B1B2Cl2-110.7(2) C20B13B14B19-96.7(2)
C19B1B2B333.0(2) C20B13B17Cl17-150.5(2)
C19B1B2B6134.0(2) C20B13B17B12-39.4(2)
C19B1B2B796.4(2) C20B13B17B1898.9(2)
C19B1B5Cl5110.6(3) C20B13B17B21-2.2(3)
C19B1B5B4-33.1(2) C20B13B17B2261.2(3)
C19B1B5B9-96.3(2) C20B13B18Cl18150.7(2)
C19B1B5B10-134.1(2) C20B13B18B1439.2(2)
C19B1B6Cl6-150.1(2) C20B13B18B17-98.5(2)
C19B1B6B2-39.3(2) C20B13B18B192.3(3)
C19B1B6B7-1.9(3) C20B13B18B22-60.8(3)
C19B1B6B1098.8(2) C20B14B15Cl15110.1(2)
C19B1B6B1161.4(3) C20B14B15B16-32.5(2)
C19B1B10Cl10150.6(2) C20B14B15B19-134.3(2)
C19B1B10B539.2(2) C20B14B15B20-96.1(2)
C19B1B10B6-98.6(2) C20B14B18Cl18-149.0(2)
C19B1B10B91.9(3) C20B14B18B13-39.3(2)
C19B1B10B11-61.3(3) C20B14B18B17-1.5(3)
C19B2B3Cl3-110.6(3) C20B14B18B1999.3(2)
C19B2B3B432.9(2) C20B14B18B2261.7(3)
C19B2B3B7133.7(2) C20B14B19Cl19150.2(2)
C19B2B3B895.8(2) C20B14B19B1539.3(2)
C19B2B6Cl6150.1(2) C20B14B19B18-98.4(2)
C19B2B6B139.4(2) C20B14B19B202.2(3)
C19B2B6B7-98.8(2) C20B14B19B22-60.6(3)
C19B2B6B102.3(3) C20B15B16Cl16111.0(3)
C19B2B6B11-61.1(3) C20B15B16B12-32.8(2)
C19B2B7Cl7-150.3(2) C20B15B16B20-133.7(2)
C19B2B7B3-39.7(2) C20B15B16B21-95.7(2)
C19B2B7B698.7(2) C20B15B19Cl19-150.2(2)
C19B2B7B8-2.4(3) C20B15B19B14-39.2(2)
C19B2B7B1161.0(3) C20B15B19B18-1.7(3)
C19B3B4Cl4-112.2(2) C20B15B19B2098.7(2)
C19B3B4B532.7(2) C20B15B19B2261.3(3)
C19B3B4B8134.3(2) C20B15B20Cl20150.1(2)
C19B3B4B996.0(2) C20B15B20B1639.7(2)
C19B3B7Cl7150.6(2) C20B15B20B19-99.0(2)
C19B3B7B239.6(2) C20B15B20B212.0(3)
C19B3B7B62.5(3) C20B15B20B22-61.3(3)
C19B3B7B8-98.4(2) C20B16B20Cl20-151.0(2)
C19B3B7B11-60.8(3) C20B16B20B15-39.5(2)
C19B3B8Cl8-148.3(2) C20B16B20B19-2.4(3)
C19B3B8B4-39.0(2) C20B16B20B2198.3(2)
C19B3B8B798.9(2) C20B16B20B2261.0(3)
C19B3B8B9-1.5(3) C20B16B21Cl21151.1(2)
C19B3B8B1161.4(3) C20B16B21B1239.4(2)
C19B4B5Cl5-111.2(3) C20B16B21B172.0(3)
C19B4B5B133.1(2) C20B16B21B20-98.4(2)
C19B4B5B9134.0(2) C20B16B21B22-61.4(3)
C19B4B5B1096.1(2) B12C20B13Cl13-108.6(3)
C19B4B8Cl8150.6(2) B12C20B13B14142.9(2)
C19B4B8B339.3(2) B12C20B13B1740.2(2)
C19B4B8B71.7(3) B12C20B13B18103.0(2)
C19B4B8B9-98.6(2) B12C20B14Cl14-145.9(2)
C19B4B8B11-61.5(3) B12C20B14B13-36.3(2)
C19B4B9Cl9-149.5(2) B12C20B14B15106.4(2)
C19B4B9B5-39.4(2) B12C20B14B183.4(3)
C19B4B9B899.1(2) B12C20B14B1966.4(3)
C19B4B9B10-1.8(3) B12C20B15Cl15145.9(2)
C19B4B9B1161.8(3) B12C20B15B14-106.6(3)
C19B5B9Cl9150.4(2) B12C20B15B1636.7(2)
C19B5B9B439.4(2) B12C20B15B19-66.8(3)
C19B5B9B82.5(3) B12C20B15B20-3.7(3)
C19B5B9B10-98.6(2) B12C20B16Cl16108.5(3)
C19B5B9B11-61.1(3) B12C20B16B15-142.6(2)
C19B5B10Cl10-148.9(2) B12C20B16B20-102.6(2)
C19B5B10B1-39.3(2) B12C20B16B21-40.0(2)
C19B5B10B6-1.6(3) B12B13B14Cl14142.8(2)
C19B5B10B998.7(2) B12B13B14C2032.6(2)
C19B5B10B1161.5(3) B12B13B14B15-0.4(3)
B1C19B2Cl2107.3(2) B12B13B14B18-101.5(2)
B1C19B2B3-142.9(2) B12B13B14B19-64.1(3)
B1C19B2B6-40.0(2) B12B13B17Cl17-111.0(3)
B1C19B2B7-102.7(2) B12B13B17B18138.3(2)
B1C19B3Cl3145.3(2) B12B13B17B2137.3(2)
B1C19B3B236.2(2) B12B13B17B22100.6(2)
B1C19B3B4-106.3(3) B12B13B18Cl18-148.1(2)
B1C19B3B7-4.0(3) B12B13B18B14100.3(2)
B1C19B3B8-66.8(3) B12B13B18B17-37.4(2)
B1C19B4Cl4-147.3(2) B12B13B18B1963.4(3)
B1C19B4B3106.4(3) B12B13B18B220.3(3)
B1C19B4B5-36.7(2) B12B16B20Cl20148.2(2)
B1C19B4B866.5(3) B12B16B20B15-100.2(2)
B1C19B4B93.2(3) B12B16B20B19-63.1(3)
B1C19B5Cl5-109.7(2) B12B16B20B2137.5(2)
B1C19B5B4142.4(2) B12B16B20B220.3(3)
B1C19B5B9102.5(2) B12B16B21Cl21111.7(3)
B1C19B5B1039.7(2) B12B16B21B17-37.4(2)
B1B2B3Cl3-143.5(2) B12B16B21B20-137.8(2)
B1B2B3C19-32.9(2) B12B16B21B22-100.8(2)
B1B2B3B40.0(3) B12B17B18Cl18147.0(2)
B1B2B3B7100.9(2) B12B17B18B1337.4(2)
B1B2B3B862.9(3) B12B17B18B14-0.7(3)
B1B2B6Cl6110.7(2) B12B17B18B19-63.7(3)
B1B2B6B7-138.2(2) B12B17B18B22-100.3(2)
B1B2B6B10-37.1(2) B12B17B21Cl21-111.6(3)
B1B2B6B11-100.5(2) B12B17B21B1637.6(2)
B1B2B7Cl7148.4(2) B12B17B21B20100.9(2)
B1B2B7B3-101.1(2) B12B17B21B22137.7(2)
B1B2B7B637.4(2) B12B17B22Cl22-147.7(2)
B1B2B7B8-63.7(3) B12B17B22B18100.9(2)
B1B2B7B11-0.3(3) B12B17B22B1963.9(3)
B1B5B9Cl9-148.4(2) B12B17B22B20-0.3(3)
B1B5B9B4100.6(2) B12B17B22B21-37.5(2)
B1B5B9B863.7(3) B12B21B22Cl22148.8(2)
B1B5B9B10-37.4(2) B12B21B22B1737.7(2)
B1B5B9B110.1(3) B12B21B22B180.5(3)
B1B5B10Cl10-109.6(2) B12B21B22B19-63.6(3)
B1B5B10B637.6(2) B12B21B22B20-101.0(2)
B1B5B10B9138.0(2) B13C20B12Cl12108.0(3)
B1B5B10B11100.7(2) B13C20B12B16-142.9(2)
B1B6B7Cl7-148.2(2) B13C20B12B17-40.1(2)
B1B6B7B2-37.6(2) B13C20B12B21-102.7(2)
B1B6B7B3-0.4(3) B13C20B14Cl14-109.6(3)
B1B6B7B862.7(3) B13C20B14B15142.7(2)
B1B6B7B11100.1(2) B13C20B14B1839.7(2)
B1B6B10Cl10109.4(2) B13C20B14B19102.7(2)
B1B6B10B5-37.9(2) B13C20B15Cl15-144.0(2)
B1B6B10B9-100.8(2) B13C20B15B14-36.5(2)
B1B6B10B11-138.0(2) B13C20B15B16106.8(3)
B1B6B11Cl11148.1(2) B13C20B15B193.4(3)
B1B6B11B7-101.3(2) B13C20B15B2066.5(3)
B1B6B11B8-64.0(3) B13C20B16Cl16144.9(2)
B1B6B11B9-0.2(3) B13C20B16B1236.3(2)
B1B6B11B1037.2(2) B13C20B16B15-106.2(3)
B1B10B11Cl11-149.0(2) B13C20B16B20-66.3(3)
B1B10B11B6-37.4(2) B13C20B16B21-3.7(3)
B1B10B11B7-0.1(3) B13B12B16Cl16-143.8(2)
B1B10B11B863.5(3) B13B12B16C20-32.8(2)
B1B10B11B9100.9(2) B13B12B16B150.1(3)
B2C19B1Cl1-108.7(3) B13B12B16B2062.9(3)
B2C19B1B5142.8(2) B13B12B16B21100.8(2)
B2C19B1B639.9(2) B13B12B17Cl17111.2(3)
B2C19B1B10102.9(2) B13B12B17B18-37.0(2)
B2C19B3Cl3109.0(3) B13B12B17B21-138.1(2)
B2C19B3B4-142.6(2) B13B12B17B22-100.4(2)
B2C19B3B7-40.3(2) B13B12B21Cl21147.8(2)
B2C19B3B8-103.1(2) B13B12B21B16-101.0(3)
B2C19B4Cl4142.7(2) B13B12B21B1737.4(2)
B2C19B4B336.4(2) B13B12B21B20-63.4(3)
B2C19B4B5-106.7(3) B13B12B21B22-0.3(3)
B2C19B4B8-3.5(3) B13B14B15Cl15143.1(2)
B2C19B4B9-66.8(3) B13B14B15C2033.0(2)
B2C19B5Cl5-146.0(2) B13B14B15B160.5(3)
B2C19B5B1-36.4(2) B13B14B15B19-101.3(2)
B2C19B5B4106.1(2) B13B14B15B20-63.1(3)
B2C19B5B966.1(3) B13B14B18Cl18-109.7(3)
B2C19B5B103.3(3) B13B14B18B1737.8(2)
B2B1B5Cl5143.4(2) B13B14B18B19138.6(2)
B2B1B5C1932.8(2) B13B14B18B22101.0(2)
B2B1B5B4-0.4(3) B13B14B19Cl19-148.3(2)
B2B1B5B9-63.5(3) B13B14B19B15100.8(2)
B2B1B5B10-101.4(2) B13B14B19B18-36.9(2)
B2B1B6Cl6-110.8(3) B13B14B19B2063.7(3)
B2B1B6B737.3(2) B13B14B19B220.9(3)
B2B1B6B10138.1(2) B13B17B18Cl18109.6(3)
B2B1B6B11100.7(2) B13B17B18B14-38.1(2)
B2B1B10Cl10-148.3(2) B13B17B18B19-101.1(2)
B2B1B10B5100.4(2) B13B17B18B22-137.7(2)
B2B1B10B6-37.5(2) B13B17B21Cl21-149.2(2)
B2B1B10B963.0(3) B13B17B21B12-37.5(2)
B2B1B10B11-0.1(3) B13B17B21B160.1(3)
B2B3B4Cl4-145.2(2) B13B17B21B2063.3(3)
B2B3B4C19-33.0(2) B13B17B21B22100.2(2)
B2B3B4B5-0.3(3) B13B17B22Cl22148.8(2)
B2B3B4B8101.3(2) B13B17B22B1837.4(2)
B2B3B4B963.0(3) B13B17B22B190.4(3)
B2B3B7Cl7111.0(3) B13B17B22B20-63.8(3)
B2B3B7B6-37.1(2) B13B17B22B21-101.0(2)
B2B3B7B8-138.0(2) B13B18B19Cl19147.9(2)
B2B3B7B11-100.4(2) B13B18B19B1437.3(2)
B2B3B8Cl8150.5(2) B13B18B19B15-0.4(3)
B2B3B8B4-100.2(2) B13B18B19B20-62.8(3)
B2B3B8B737.7(2) B13B18B19B22-100.1(3)
B2B3B8B9-62.7(3) B13B18B22Cl22-148.5(2)
B2B3B8B110.2(3) B13B18B22B17-37.7(2)
B2B6B7Cl7-110.6(3) B13B18B22B19101.3(2)
B2B6B7B337.2(2) B13B18B22B2063.4(3)
B2B6B7B8100.3(2) B13B18B22B21-0.5(3)
B2B6B7B11137.7(2) B14C20B12Cl12144.4(2)
B2B6B10Cl10146.9(2) B14C20B12B1336.3(2)
B2B6B10B137.6(2) B14C20B12B16-106.6(3)
B2B6B10B5-0.4(3) B14C20B12B17-3.8(3)
B2B6B10B9-63.3(3) B14C20B12B21-66.4(3)
B2B6B10B11-100.4(2) B14C20B13Cl13108.5(3)
B2B6B11Cl11-148.3(2) B14C20B13B12-142.9(2)
B2B6B11B7-37.7(2) B14C20B13B17-102.8(2)
B2B6B11B8-0.3(3) B14C20B13B18-40.0(2)
B2B6B11B963.4(3) B14C20B15Cl15-107.5(3)
B2B6B11B10100.8(2) B14C20B15B16143.3(2)
B2B7B8Cl8-147.3(2) B14C20B15B1939.8(2)
B2B7B8B3-37.5(2) B14C20B15B20103.0(2)
B2B7B8B40.5(3) B14C20B16Cl16-144.7(2)
B2B7B8B963.3(3) B14C20B16B12106.7(3)
B2B7B8B11100.4(2) B14C20B16B15-35.9(2)
B2B7B11Cl11149.3(2) B14C20B16B204.1(3)
B2B7B11B637.6(2) B14C20B16B2166.7(3)
B2B7B11B8-100.8(2) B14B13B17Cl17148.6(2)
B2B7B11B9-63.3(3) B14B13B17B12-100.4(2)
B2B7B11B100.3(3) B14B13B17B1837.9(2)
B3C19B1Cl1-144.8(2) B14B13B17B21-63.1(3)
B3C19B1B2-36.1(2) B14B13B17B220.2(3)
B3C19B1B5106.7(3) B14B13B18Cl18111.6(3)
B3C19B1B63.8(3) B14B13B18B17-137.6(2)
B3C19B1B1066.8(3) B14B13B18B19-36.9(2)
B3C19B2Cl2-109.8(3) B14B13B18B22-100.0(2)
B3C19B2B1142.9(2) B14B15B16Cl16143.5(2)
B3C19B2B6102.9(2) B14B15B16C2032.5(2)
B3C19B2B740.2(2) B14B15B16B12-0.4(3)
B3C19B4Cl4106.3(3) B14B15B16B20-101.2(2)
B3C19B4B5-143.0(2) B14B15B16B21-63.2(3)
B3C19B4B8-39.8(2) B14B15B19Cl19-111.0(3)
B3C19B4B9-103.1(2) B14B15B19B1837.5(2)
B3C19B5Cl5144.1(2) B14B15B19B20137.9(2)
B3C19B5B1-106.2(3) B14B15B19B22100.5(2)
B3C19B5B436.2(2) B14B15B20Cl20-148.7(2)
B3C19B5B9-3.7(3) B14B15B20B16100.9(2)
B3C19B5B10-66.5(3) B14B15B20B19-37.7(2)
B3B2B6Cl6-148.4(2) B14B15B20B2163.3(3)
B3B2B6B1101.0(2) B14B15B20B22-0.1(3)
B3B2B6B7-37.2(2) B14B18B19Cl19110.6(3)
B3B2B6B1063.8(3) B14B18B19B15-37.7(2)
B3B2B6B110.5(3) B14B18B19B20-100.1(2)
B3B2B7Cl7-110.5(3) B14B18B19B22-137.4(2)
B3B2B7B6138.4(2) B14B18B22Cl22147.8(2)
B3B2B7B837.3(2) B14B18B22B17-101.4(2)
B3B2B7B11100.7(2) B14B18B22B1937.6(2)
B3B4B5Cl5-144.0(2) B14B18B22B20-0.3(3)
B3B4B5C19-32.8(2) B14B18B22B21-64.1(3)
B3B4B5B10.4(3) B14B19B20Cl20148.5(2)
B3B4B5B9101.2(2) B14B19B20B1537.5(2)
B3B4B5B1063.4(3) B14B19B20B160.1(3)
B3B4B8Cl8111.4(3) B14B19B20B21-63.2(3)
B3B4B8B7-37.6(2) B14B19B20B22-100.2(2)
B3B4B8B9-137.8(2) B14B19B22Cl22-149.4(2)
B3B4B8B11-100.7(2) B14B19B22B17-0.8(3)
B3B4B9Cl9149.1(2) B14B19B22B18-37.7(2)
B3B4B9B5-100.7(2) B14B19B22B20100.3(2)
B3B4B9B837.8(2) B14B19B22B2163.0(3)
B3B4B9B10-63.2(3) B15C20B12Cl12-145.6(2)
B3B4B9B110.4(3) B15C20B12B13106.4(3)
B3B7B8Cl8-109.7(3) B15C20B12B16-36.6(2)
B3B7B8B438.0(2) B15C20B12B1766.2(3)
B3B7B8B9100.9(2) B15C20B12B213.7(3)
B3B7B8B11137.9(2) B15C20B13Cl13144.8(2)
B3B7B11Cl11-147.3(2) B15C20B13B12-106.6(3)
B3B7B11B6100.9(2) B15C20B13B1436.4(2)
B3B7B11B8-37.4(2) B15C20B13B17-66.4(3)
B3B7B11B90.1(3) B15C20B13B18-3.6(3)
B3B7B11B1063.6(3) B15C20B14Cl14107.7(3)
B3B8B9Cl9-148.0(2) B15C20B14B13-142.7(2)
B3B8B9B4-38.0(2) B15C20B14B18-103.0(2)
B3B8B9B5-0.6(3) B15C20B14B19-40.0(2)
B3B8B9B1062.8(3) B15C20B16Cl16-108.9(3)
B3B8B9B11100.2(2) B15C20B16B12142.6(2)
B3B8B11Cl11148.5(2) B15C20B16B2039.9(2)
B3B8B11B60.1(3) B15C20B16B21102.6(2)
B3B8B11B737.4(2) B15B14B18Cl18149.6(2)
B3B8B11B9-100.9(2) B15B14B18B13-100.7(2)
B3B8B11B10-63.6(3) B15B14B18B17-62.9(3)
B4C19B1Cl1145.1(2) B15B14B18B1937.9(2)
B4C19B1B2-106.2(2) B15B14B18B220.2(3)
B4C19B1B536.6(2) B15B14B19Cl19110.9(3)
B4C19B1B6-66.3(3) B15B14B19B18-137.7(2)
B4C19B1B10-3.3(3) B15B14B19B20-37.1(2)
B4C19B2Cl2-146.3(2) B15B14B19B22-99.9(2)
B4C19B2B1106.4(2) B15B16B20Cl20-111.6(3)
B4C19B2B3-36.5(2) B15B16B20B1937.1(2)
B4C19B2B666.4(3) B15B16B20B21137.7(2)
B4C19B2B73.7(3) B15B16B20B22100.5(2)
B4C19B3Cl3-108.4(3) B15B16B21Cl21-148.0(2)
B4C19B3B2142.6(2) B15B16B21B12100.3(2)
B4C19B3B7102.3(2) B15B16B21B1763.0(3)
B4C19B3B839.5(2) B15B16B21B20-37.5(2)
B4C19B5Cl5107.9(3) B15B16B21B22-0.4(3)
B4C19B5B1-142.4(2) B15B19B20Cl20111.0(3)
B4C19B5B9-39.9(2) B15B19B20B16-37.4(2)
B4C19B5B10-102.7(2) B15B19B20B21-100.6(2)
B4B3B7Cl7-148.4(2) B15B19B20B22-137.7(2)
B4B3B7B2100.6(2) B15B19B22Cl22147.5(2)
B4B3B7B663.5(3) B15B19B22B17-63.9(3)
B4B3B7B8-37.4(2) B15B19B22B18-100.8(2)
B4B3B7B110.2(3) B15B19B22B2037.2(2)
B4B3B8Cl8-109.3(3) B15B19B22B21-0.1(3)
B4B3B8B7137.9(2) B15B20B21Cl21149.1(2)
B4B3B8B937.5(2) B15B20B21B120.0(3)
B4B3B8B11100.4(2) B15B20B21B1638.0(2)
B4B5B9Cl9111.0(3) B15B20B21B17-63.4(3)
B4B5B9B8-36.9(2) B15B20B21B22-100.3(2)
B4B5B9B10-138.0(2) B15B20B22Cl22-148.4(2)
B4B5B9B11-100.4(2) B15B20B22B1763.9(3)
B4B5B10Cl10149.9(2) B15B20B22B180.2(3)
B4B5B10B1-100.5(2) B15B20B22B19-37.7(2)
B4B5B10B6-62.8(3) B15B20B22B21101.0(2)
B4B5B10B937.5(2) B16C20B12Cl12-109.0(3)
B4B5B10B110.3(3) B16C20B12B13142.9(2)
B4B8B9Cl9-110.0(3) B16C20B12B17102.8(2)
B4B8B9B537.4(2) B16C20B12B2140.2(2)
B4B8B9B10100.8(2) B16C20B13Cl13-145.0(2)
B4B8B9B11138.2(2) B16C20B13B12-36.4(2)
B4B8B11Cl11-147.6(2) B16C20B13B14106.5(3)
B4B8B11B664.0(3) B16C20B13B173.8(3)
B4B8B11B7101.3(2) B16C20B13B1866.5(3)
B4B8B11B9-37.0(2) B16C20B14Cl14143.6(2)
B4B8B11B100.2(3) B16C20B14B13-106.8(3)
B4B9B10Cl10-147.7(2) B16C20B14B1535.9(2)
B4B9B10B1-0.1(3) B16C20B14B18-67.1(3)
B4B9B10B5-37.9(2) B16C20B14B19-4.1(3)
B4B9B10B663.1(3) B16C20B15Cl15109.2(3)
B4B9B10B11100.3(2) B16C20B15B14-143.3(2)
B4B9B11Cl11147.3(2) B16C20B15B19-103.5(2)
B4B9B11B6-63.9(3) B16C20B15B20-40.3(2)
B4B9B11B7-0.3(3) B16B12B13Cl13143.2(2)
B4B9B11B837.1(2) B16B12B13C2032.8(2)
B4B9B11B10-101.3(2) B16B12B13B140.2(3)
B5C19B1Cl1108.4(3) B16B12B13B17-101.0(2)
B5C19B1B2-142.8(2) B16B12B13B18-63.3(3)
B5C19B1B6-102.9(2) B16B12B17Cl17-147.9(2)
B5C19B1B10-39.9(2) B16B12B17B13100.9(2)
B5C19B2Cl2143.7(2) B16B12B17B1863.8(3)
B5C19B2B136.4(2) B16B12B17B21-37.2(2)
B5C19B2B3-106.5(2) B16B12B17B220.5(3)
B5C19B2B6-3.6(3) B16B12B21Cl21-111.3(3)
B5C19B2B7-66.3(3) B16B12B21B17138.4(2)
B5C19B3Cl3-144.6(2) B16B12B21B2037.6(2)
B5C19B3B2106.4(2) B16B12B21B22100.7(3)
B5C19B3B4-36.2(2) B16B15B19Cl19148.4(2)
B5C19B3B766.1(3) B16B15B19B14-100.7(2)
B5C19B3B83.4(3) B16B15B19B18-63.2(3)
B5C19B4Cl4-110.7(3) B16B15B19B2037.2(2)
B5C19B4B3143.0(2) B16B15B19B22-0.2(3)
B5C19B4B8103.2(2) B16B15B20Cl20110.4(3)
B5C19B4B939.9(2) B16B15B20B19-138.7(2)
B5B1B2Cl2-143.5(2) B16B15B20B21-37.7(2)
B5B1B2C19-32.8(2) B16B15B20B22-101.0(2)
B5B1B2B30.2(3) B16B20B21Cl21111.1(3)
B5B1B2B6101.2(2) B16B20B21B12-38.0(2)
B5B1B2B763.6(3) B16B20B21B17-101.4(2)
B5B1B6Cl6148.8(2) B16B20B21B22-138.3(2)
B5B1B6B2-100.4(2) B16B20B22Cl22147.8(2)
B5B1B6B7-63.1(3) B16B20B22B170.0(3)
B5B1B6B1037.7(2) B16B20B22B18-63.7(3)
B5B1B6B110.3(3) B16B20B22B19-101.5(2)
B5B1B10Cl10111.3(3) B16B20B22B2137.1(2)
B5B1B10B6-137.9(2) B16B21B22Cl22-147.2(2)
B5B1B10B9-37.3(2) B16B21B22B17101.6(2)
B5B1B10B11-100.5(2) B16B21B22B1864.4(3)
B5B4B8Cl8-148.0(2) B16B21B22B190.3(3)
B5B4B8B3100.7(2) B16B21B22B20-37.0(2)
B5B4B8B763.1(3) B17B12B13Cl13-115.9(3)
B5B4B8B9-37.2(2) B17B12B13C20133.8(2)
B5B4B8B11-0.1(3) B17B12B13B14101.2(2)
B5B4B9Cl9-110.1(3) B17B12B13B1837.7(2)
B5B4B9B8138.5(2) B17B12B16Cl16152.9(2)
B5B4B9B1037.6(2) B17B12B16C20-96.1(2)
B5B4B9B11101.2(2) B17B12B16B15-63.2(3)
B5B9B10Cl10-109.9(3) B17B12B16B20-0.5(3)
B5B9B10B137.8(2) B17B12B16B2137.5(2)
B5B9B10B6101.0(2) B17B12B21Cl21110.4(3)
B5B9B10B11138.1(2) B17B12B21B16-138.4(2)
B5B9B11Cl11-148.7(2) B17B12B21B20-100.8(3)
B5B9B11B60.0(3) B17B12B21B22-37.7(2)
B5B9B11B763.6(3) B17B13B14Cl14-153.9(2)
B5B9B11B8101.0(2) B17B13B14C2096.0(2)
B5B9B11B10-37.4(2) B17B13B14B1562.9(3)
B5B10B11Cl11147.1(2) B17B13B14B18-38.1(2)
B5B10B11B6-101.2(2) B17B13B14B19-0.7(3)
B5B10B11B7-63.9(3) B17B13B18Cl18-110.8(3)
B5B10B11B8-0.3(3) B17B13B18B14137.6(2)
B5B10B11B937.1(2) B17B13B18B19100.8(2)
B6B1B2Cl2115.3(2) B17B13B18B2237.7(2)
B6B1B2C19-134.0(2) B17B18B19Cl19-148.7(2)
B6B1B2B3-101.0(2) B17B18B19B14100.7(2)
B6B1B2B7-37.6(2) B17B18B19B1563.1(3)
B6B1B5Cl5-153.4(2) B17B18B19B200.6(3)
B6B1B5C1996.0(2) B17B18B19B22-36.7(2)
B6B1B5B462.9(3) B17B18B22Cl22-110.8(3)
B6B1B5B9-0.3(3) B17B18B22B19139.0(2)
B6B1B5B10-38.1(2) B17B18B22B20101.1(2)
B6B1B10Cl10-110.8(3) B17B18B22B2137.2(2)
B6B1B10B5137.9(2) B17B21B22Cl22111.1(3)
B6B1B10B9100.5(2) B17B21B22B18-37.2(2)
B6B1B10B1137.3(2) B17B21B22B19-101.3(2)
B6B2B3Cl3153.1(2) B17B21B22B20-138.7(2)
B6B2B3C19-96.3(2) B18B13B14Cl14-115.7(3)
B6B2B3B4-63.4(3) B18B13B14C20134.1(2)
B6B2B3B737.5(2) B18B13B14B15101.1(2)
B6B2B3B8-0.5(3) B18B13B14B1937.4(2)
B6B2B7Cl7111.1(3) B18B13B17Cl17110.7(3)
B6B2B7B3-138.4(2) B18B13B17B12-138.3(2)
B6B2B7B8-101.1(2) B18B13B17B21-101.0(2)
B6B2B7B11-37.7(2) B18B13B17B22-37.7(2)
B6B7B8Cl8149.6(2) B18B14B15Cl15-153.9(2)
B6B7B8B3-100.6(2) B18B14B15C2096.0(2)
B6B7B8B4-62.6(3) B18B14B15B1663.5(3)
B6B7B8B90.2(3) B18B14B15B19-38.3(2)
B6B7B8B1137.3(2) B18B14B15B20-0.1(3)
B6B7B11Cl11111.7(3) B18B14B19Cl19-111.4(3)
B6B7B11B8-138.3(2) B18B14B19B15137.7(2)
B6B7B11B9-100.9(2) B18B14B19B20100.6(2)
B6B7B11B10-37.3(2) B18B14B19B2237.8(2)
B6B10B11Cl11-111.7(3) B18B17B21Cl21148.0(2)
B6B10B11B737.3(2) B18B17B21B12-100.4(2)
B6B10B11B8100.9(2) B18B17B21B16-62.8(3)
B6B10B11B9138.3(2) B18B17B21B200.4(3)
B7B2B3Cl3115.6(3) B18B17B21B2237.3(2)
B7B2B3C19-133.7(2) B18B17B22Cl22111.4(3)
B7B2B3B4-100.8(2) B18B17B22B19-37.1(2)
B7B2B3B8-37.9(2) B18B17B22B20-101.2(2)
B7B2B6Cl6-111.1(3) B18B17B22B21-138.4(2)
B7B2B6B1138.2(2) B18B19B20Cl20-148.7(2)
B7B2B6B10101.1(2) B18B19B20B15100.3(2)
B7B2B6B1137.7(2) B18B19B20B1662.9(3)
B7B3B4Cl4151.4(2) B18B19B20B21-0.4(3)
B7B3B4C19-96.4(2) B18B19B20B22-37.4(2)
B7B3B4B5-63.7(3) B18B19B22Cl22-111.7(3)
B7B3B4B837.9(2) B18B19B22B1736.9(2)
B7B3B4B9-0.4(3) B18B19B22B20138.0(2)
B7B3B8Cl8112.9(3) B18B19B22B21100.7(2)
B7B3B8B4-137.9(2) B19B14B15Cl15-115.7(3)
B7B3B8B9-100.4(2) B19B14B15C20134.3(2)
B7B3B8B11-37.4(2) B19B14B15B16101.7(2)
B7B6B10Cl10-149.8(2) B19B14B15B2038.1(2)
B7B6B10B1100.8(2) B19B14B18Cl18111.7(3)
B7B6B10B562.9(3) B19B14B18B13-138.6(2)
B7B6B10B90.0(3) B19B14B18B17-100.8(2)
B7B6B10B11-37.2(2) B19B14B18B22-37.7(2)
B7B6B11Cl11-110.6(3) B19B15B16Cl16-152.9(2)
B7B6B11B837.3(2) B19B15B16C2096.1(2)
B7B6B11B9101.1(2) B19B15B16B1263.3(3)
B7B6B11B10138.4(2) B19B15B16B20-37.6(2)
B7B8B9Cl9148.9(2) B19B15B16B210.4(3)
B7B8B9B4-101.0(2) B19B15B20Cl20-111.0(3)
B7B8B9B5-63.7(3) B19B15B20B16138.7(2)
B7B8B9B10-0.2(3) B19B15B20B21101.0(2)
B7B8B9B1137.1(2) B19B15B20B2237.7(2)
B7B8B11Cl11111.1(3) B19B18B22Cl22110.2(3)
B7B8B11B6-37.3(2) B19B18B22B17-139.0(2)
B7B8B11B9-138.3(2) B19B18B22B20-37.9(2)
B7B8B11B10-101.0(2) B19B18B22B21-101.8(2)
B8B3B4Cl4113.5(2) B19B20B21Cl21-147.5(2)
B8B3B4C19-134.3(2) B19B20B21B1263.4(3)
B8B3B4B5-101.6(2) B19B20B21B16101.4(2)
B8B3B4B9-38.3(2) B19B20B21B170.0(3)
B8B3B7Cl7-111.0(3) B19B20B21B22-37.0(2)
B8B3B7B2138.0(2) B19B20B22Cl22-110.7(3)
B8B3B7B6100.9(2) B19B20B22B17101.6(2)
B8B3B7B1137.6(2) B19B20B22B1837.9(2)
B8B4B5Cl5152.6(2) B19B20B22B21138.7(2)
B8B4B5C19-96.2(2) B20B15B16Cl16-115.3(3)
B8B4B5B1-63.1(3) B20B15B16C20133.7(2)
B8B4B5B937.8(2) B20B15B16B12100.8(2)
B8B4B5B10-0.1(3) B20B15B16B2138.0(2)
B8B4B9Cl9111.4(2) B20B15B19Cl19111.1(3)
B8B4B9B5-138.5(2) B20B15B19B14-137.9(2)
B8B4B9B10-100.9(2) B20B15B19B18-100.4(2)
B8B4B9B11-37.3(2) B20B15B19B22-37.4(2)
B8B7B11Cl11-109.9(3) B20B16B21Cl21-110.5(3)
B8B7B11B6138.3(2) B20B16B21B12137.8(2)
B8B7B11B937.5(2) B20B16B21B17100.5(3)
B8B7B11B10101.0(2) B20B16B21B2237.1(2)
B8B9B10Cl10149.3(2) B20B19B22Cl22110.3(3)
B8B9B10B1-63.0(3) B20B19B22B17-101.1(2)
B8B9B10B5-100.8(2) B20B19B22B18-138.0(2)
B8B9B10B60.2(3) B20B19B22B21-37.3(2)
B8B9B10B1137.3(2) B20B21B22Cl22-110.2(3)
B8B9B11Cl11110.3(2) B20B21B22B17138.7(2)
B8B9B11B6-101.0(2) B20B21B22B18101.4(2)
B8B9B11B7-37.4(2) B20B21B22B1937.4(2)
B8B9B11B10-138.4(2) B21B12B13Cl13-153.5(2)
B9B4B5Cl5114.8(3) B21B12B13C2096.1(2)
B9B4B5C19-134.0(2) B21B12B13B1463.5(3)
B9B4B5B1-100.8(2) B21B12B13B17-37.7(2)
B9B4B5B10-37.9(2) B21B12B13B180.0(3)
B9B4B8Cl8-110.8(2) B21B12B16Cl16115.4(3)
B9B4B8B3137.8(2) B21B12B16C20-133.6(2)
B9B4B8B7100.2(2) B21B12B16B15-100.7(2)
B9B4B8B1137.1(2) B21B12B16B20-37.9(2)
B9B5B10Cl10112.4(2) B21B12B17Cl17-110.7(3)
B9B5B10B1-138.0(2) B21B12B17B13138.1(2)
B9B5B10B6-100.4(2) B21B12B17B18101.1(2)
B9B5B10B11-37.2(2) B21B12B17B2237.7(2)
B9B8B11Cl11-110.5(3) B21B16B20Cl20110.7(3)
B9B8B11B6101.0(2) B21B16B20B15-137.7(2)
B9B8B11B7138.3(2) B21B16B20B19-100.6(2)
B9B8B11B1037.3(2) B21B16B20B22-37.2(2)
B9B10B11Cl11110.0(3) B21B17B18Cl18-150.0(2)
B9B10B11B6-138.3(2) B21B17B18B13100.4(2)
B9B10B11B7-101.0(2) B21B17B18B1462.3(3)
B9B10B11B8-37.4(2) B21B17B18B19-0.7(3)
B10B1B2Cl2153.2(2) B21B17B18B22-37.3(2)
B10B1B2C19-96.1(2) B21B17B22Cl22-110.2(3)
B10B1B2B3-63.1(3) B21B17B22B18138.4(2)
B10B1B2B637.9(2) B21B17B22B19101.4(2)
B10B1B2B70.3(3) B21B17B22B2037.2(2)
B10B1B5Cl5-115.3(3) B21B20B22Cl22110.7(3)
B10B1B5C19134.1(2) B21B20B22B17-37.1(2)
B10B1B5B4101.0(2) B21B20B22B18-100.8(2)
B10B1B5B937.8(2) B21B20B22B19-138.7(2)
B10B1B6Cl6111.1(3) B22B17B18Cl18-112.7(3)
B10B1B6B2-138.1(2) B22B17B18B13137.7(2)
B10B1B6B7-100.8(2) B22B17B18B1499.6(2)
B10B1B6B11-37.4(2) B22B17B18B1936.6(2)
B10B5B9Cl9-111.0(2) B22B17B21Cl21110.7(3)
B10B5B9B4138.0(2) B22B17B21B12-137.7(2)
B10B5B9B8101.1(2) B22B17B21B16-100.1(2)
B10B5B9B1137.5(2) B22B17B21B20-36.8(2)
B10B6B7Cl7148.9(2) B22B18B19Cl19-112.0(3)
B10B6B7B2-100.4(2) B22B18B19B14137.4(2)
B10B6B7B3-63.2(3) B22B18B19B1599.7(2)
B10B6B7B8-0.1(3) B22B18B19B2037.3(2)
B10B6B7B1137.2(2) B22B19B20Cl20-111.3(3)
B10B6B11Cl11111.0(3) B22B19B20B15137.7(2)
B10B6B11B7-138.4(2) B22B19B20B16100.3(2)
B10B6B11B8-101.1(2) B22B19B20B2137.0(2)
B10B6B11B9-37.3(2) B22B20B21Cl21-110.5(3)
B10B9B11Cl11-111.4(3) B22B20B21B12100.4(2)
B10B9B11B637.4(2) B22B20B21B16138.3(2)
B10B9B11B7101.0(2) B22B20B21B1736.9(2)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for rudi006.
AtomxyzU(eq)
H1A3118.175750.49298.1322
H1B4323.886497.599763.6422
H2A4221.25570.918273.7121
H2B4077.614946.588862.1421
H3A2187.783448.976205.0422
H3B3439.013892.086991.6122
H4A3736.515314.936761.224
H4B3133.164380.555702.4724
H5A4199.776873.328065.5836
H5B4661.237723.759140.9936
H5C3695.887623.668157.2536
H6A2647.897585.598825.6935
H6B3517.767657.549851.2635
H6C2340.276782.589192.3735
H7A2134.684062.228344.6731
H7B2636.893417.547951.8331
H7C1487.933293.227188.8331
H8A1370.773959.664417.1638
H8B673.114420.934691.7238
H8C952.43656.915082.4738
H9A3164.546377.436223.6742
H9B1940.696026.945411.3742
H9C2644.445624.915084.1342
H1AA4449.526526.179658.9526
H1AB4396.846251.538624.8626
H2AA4025.854863.958875.5222
H2AB3087.114978.849009.422
H3AA3279.513713.866921.7722
H3AB3927.264863.977323.6522
H4AA2895.274161.345584.224
H4AB1855.823609.235566.8624
H5AA4358.817218.38326.4128
H5AB4564.687906.699370.828
H5AC3647.587782.838339.0928
H6AA2597.197321.989219.5238
H6AB3722.077450.5910039.5538
H6AC2677.326447.019496.7938
H7AA1570.843704.27706.3725
H7AB2359.513244.867656.5425
H7AC1449.593176.136656.1425
H8AA1524.594363.514348.2941
H8AB1263.195245.394727.341
H8AC671.654216.984670.7241
H9AA3811.725738.326592.6237
H9AB3208.756336.996169.9137
H9AC3219.795456.325420.9137
H10A6984.418748.445509.6323
H10B6651.277670.685425.923
H11A7643.228337.687205.8321
H11B8392.498674.82680421
H12A9075.7510748.938969.0122
H12B9278.169801.278737.8822
H13A7663.838875.178540.420
H13B8430.169782.019632.1220
H14A4473.458307.984980.3340
H14B4817.747636.354382.4340
H14C5377.418793.254790.2840
H15A5968.577616.36714.0135
H15B5190.186931.355532.2135
H15C4822.987585.376118.2335
H16A8443.1910218.026566.7634
H16B9483.3610353.87510.1434
H16C896811086.937650.6534
H17A8155.3711373.59474.7630
H17B7880.6210942.0610154.130
H17C7020.1811133.499352.5330
H18A5768.99518.588667.6633
H18B6600.779242.749389.5833
H18C5961.038616.28198.6533
H191050(20)9780(20)5085(19)17
H209110(20)4680(20)8790(20)17

 

Table 8 Atomic Occupancy for rudi006.
AtomOccupancy AtomOccupancy AtomOccupancy
C10.782(3) H1A0.782(3) H1B0.782(3)
C20.782(3) H2A0.782(3) H2B0.782(3)
C30.782(3) H3A0.782(3) H3B0.782(3)
C40.782(3) H4A0.782(3) H4B0.782(3)
C50.782(3) H5A0.782(3) H5B0.782(3)
H5C0.782(3) C60.782(3) H6A0.782(3)
H6B0.782(3) H6C0.782(3) C70.782(3)
H7A0.782(3) H7B0.782(3) H7C0.782(3)
C80.782(3) H8A0.782(3) H8B0.782(3)
H8C0.782(3) C90.782(3) H9A0.782(3)
H9B0.782(3) H9C0.782(3) C1A0.218(3)
H1AA0.218(3) H1AB0.218(3) C2A0.218(3)
H2AA0.218(3) H2AB0.218(3) C3A0.218(3)
H3AA0.218(3) H3AB0.218(3) C4A0.218(3)
H4AA0.218(3) H4AB0.218(3) C5A0.218(3)
H5AA0.218(3) H5AB0.218(3) H5AC0.218(3)
C6A0.218(3) H6AA0.218(3) H6AB0.218(3)
H6AC0.218(3) C7A0.218(3) H7AA0.218(3)
H7AB0.218(3) H7AC0.218(3) C8A0.218(3)
H8AA0.218(3) H8AB0.218(3) H8AC0.218(3)
C9A0.218(3) H9AA0.218(3) H9AB0.218(3)
H9AC0.218(3)     

Experimental

Single crystals of C10H24B11Cl11InN3 [rudi006] were []. A suitable crystal was selected and [] on a Bruker Venture Photon III diffractometer. The crystal was kept at 100.00 K during data collection. Using Olex2 [1], the structure was solved with the XT [2] structure solution program using Intrinsic Phasing and refined with the XL [3] refinement package using Least Squares minimisation.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
  2. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [rudi006]

Crystal Data for C10H24B11Cl11InN3 (M =810.00 g/mol): triclinic, space group P-1 (no. 2), a = 15.4516(5) Å, b = 15.9289(5) Å, c = 16.4252(6) Å, α = 105.9970(10)°, β = 114.8970(10)°, γ = 105.7150(10)°, V = 3159.02(19) Å3, Z = 4, T = 100.00 K, μ(CuKα) = 14.629 mm-1, Dcalc = 1.703 g/cm3, 109898 reflections measured (6.44° ≤ 2Θ ≤ 148.946°), 12696 unique (Rint = 0.0505, Rsigma = 0.0263) which were used in all calculations. The final R1 was 0.0365 (I > 2σ(I)) and wR2 was 0.0974 (all data).

Refinement model description

Number of restraints - 477, number of constraints - unknown.

Details:

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-H19 ≈ C20-H20
 with sigma of 0.002
 N1-C5 ≈ N1-C5A ≈ N1-C6 ≈ N1-C6A ≈ N3-C9A ≈ N3-C9 ≈
N3-C8A ≈ N3-C8
 with sigma of 0.002
 N2-C7A ≈ N2-C7
 with sigma of 0.002
 N1-C1A ≈ N1-C1 ≈ N3-C4A ≈ N3-C4
 with sigma of 0.002
 C4-C3 ≈ C4A-C3A ≈ C2-C1 ≈ C2A-C1A
 with sigma of 0.002
 N2-C2 ≈ N2-C2A ≈ N2-C3A ≈ N2-C3
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
In1 ≈ N1 ≈ N2 ≈ N3 ≈ C1 ≈ C2 ≈ C3 ≈ C4 ≈ C5
≈ C6 ≈ C7 ≈ C8 ≈ C9 ≈ C1A ≈ C2A ≈ C3A ≈ C4A
≈ C5A ≈ C6A ≈ C7A ≈ C8A ≈ C9A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 In1, N1, N2, N3, C1, C2, C3, C4, C5, C6, C7, C8, C9, C1A, C2A, C3A, C4A, C5A,
 C6A, C7A, C8A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1A(H1AA,H1AB), C2A(H2AA,
 H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B)
6.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)

This report has been created with Olex2, compiled on 2026.04.10 svn.r48fbca5a for OlexSys. Please let us know if there are any errors or if you would like to have additional features.