- 1 - shelxl : Dec 21 17:53:52 1998 =========================================== S U P P L E M E N T A R Y M A T E R I A L =========================================== B E L O N G I N G TO T H E P A P E R b y C o n t e n t s =============== Table S1 - Crystal Data and Details of the Structure Determination for: shelxl Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms for: shelxl Table S3 - Hydrogen Atom Positions and Isotropic Displacement Parameters for: shelxl Table S4 - (An)isotropic Displacement Parameters for: shelxl Table S5 - Bond Distances (Angstrom) for: shelxl Table S6 - Bond Angles (Degrees) for: shelxl Table S7 - Torsion Angles (Degrees) for: shelxl Table S8 - Contact Distances(Angstrom) for: shelxl Table S9 - Hydrogen Bonds (Angstrom, Deg) for: shelxl - 2 - Table S1 - Crystal Data and Details of the Structure Determination for: shelxl Crystal Data Empirical Formula C13 H10 N, 3(C6 Ni S10) Formula Weight 1534.57 Crystal System Monoclinic Space group C2/c (No. 15) a, b, c [Angstrom] 39.124(2) 6.4777(5) 20.6206(11) alpha, beta, gamma [deg] 90 110.549(5) 90 V [Ang**3] 4893.4(5) Z 4 D(obs), D(calc) [g/cm**3] 0.000, 2.083 F(000) 3068 Mu(MoKa) [ /mm ] 2.5 Crystal Size [mm] 0.00 x 0.00 x 0.00 Data Collection Temperature (K) 150 Radiation [Angstrom] MoKa 0.71073 Theta Min-Max [Deg] 1.1, 27.5 Scan,(Type & Range) [Deg] 0.00 + 0.35 Tan(Theta) Hor. and vert. aperture [mm] 0.00 0.00 Reference Reflection(s) Dataset -50: 47 ; 0: 8 ; 0: 26 Tot., Uniq. Data, R(int) 5638, 5474, 0.051 Observed data [I > 2.0 sigma(I)] 3628 Refinement Nref, Npar 5472, 295 R, wR, S 0.0518, 0.1338, 1.04 w = Max. and Av. Shift/Error 0.00, 0.00 Min. and Max. resd. dens. [e/Ang^3] -0.61, 0.69 - 3 - Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms for: shelxl Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- *N1 0.01624(14) 0.6332(9) -0.0316(3) 0.0316(17) C10 0.0177(2) 0.6773(10) 0.0336(3) 0.0307(19) C11 0.0355(2) 0.8582(10) 0.0689(3) 0.0301(17) C12 0.0368(2) 0.8953(12) 0.1345(3) 0.0381(19) C13 0.0204(2) 0.7556(12) 0.1678(3) 0.040(3) C14 0.0027(2) 0.5830(12) 0.1354(4) 0.041(2) C15 0.0008(2) 0.5407(10) 0.0678(3) 0.031(2) *C16 0.01624(14) 0.6332(9) -0.0316(3) 0.0316(17) Ni1 0.22816(2) 0.53435(11) 0.32583(3) 0.0152(2) S1 0.04581(4) 0.2466(3) 0.27646(8) 0.0279(5) S2 0.10230(4) 0.5688(2) 0.29286(8) 0.0228(4) S3 0.12134(4) 0.1374(2) 0.28868(7) 0.0190(4) S4 0.20012(4) 0.2428(2) 0.31082(7) 0.0172(4) S5 0.17926(4) 0.7072(2) 0.31480(7) 0.0205(4) S6 0.27717(4) 0.3674(2) 0.33330(7) 0.0165(3) S7 0.25617(4) 0.8262(2) 0.34583(7) 0.0181(4) S8 0.35479(4) 0.5130(2) 0.36273(7) 0.0180(4) S9 0.33446(4) 0.9401(2) 0.37298(7) 0.0190(4) S10 0.41126(4) 0.8448(3) 0.39326(8) 0.0283(4) C1 0.08778(15) 0.3152(9) 0.2854(3) 0.0206(17) C2 0.15655(14) 0.3134(9) 0.3008(3) 0.0162(16) C3 0.14745(14) 0.5179(9) 0.3022(3) 0.0187(17) C4 0.30924(14) 0.5561(9) 0.3508(3) 0.0178(14) C5 0.29924(15) 0.7626(9) 0.3558(3) 0.0174(16) C6 0.36947(14) 0.7694(8) 0.3774(3) 0.0171(16) Ni2 1/4 1/4 1/2 0.0187(3) - 4 - Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms (continued) for: shelxl Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- S11 0.06625(5) -0.0554(3) 0.42917(9) 0.0357(5) S12 0.14364(4) -0.1537(2) 0.45601(7) 0.0244(4) S13 0.12348(4) 0.2732(2) 0.46477(7) 0.0239(4) S14 0.22226(4) -0.0421(2) 0.48337(7) 0.0221(4) S15 0.20111(4) 0.4189(2) 0.49326(7) 0.0216(4) C7 0.1088(2) 0.0182(10) 0.4495(3) 0.0244(17) C8 0.1786(2) 0.0261(9) 0.4731(3) 0.0199(16) C9 0.16931(15) 0.2283(9) 0.4772(3) 0.0196(17) U(eq) = 1/3 of the trace of the orthogonalized U Tensor Starred Atom sites have a S.O.F less than 1.0 - 5 - Table S3 - Hydrogen Atom Positions and Isotropic Displacement Parameters for: shelxl Atom x y z U(iso) [Ang^2] ---- --- --- --- ----------- H1 0.0275(2) 0.7262(10) -0.0536(3) 0.0380 H11 0.0465(2) 0.9521(10) 0.0467(3) 0.0360 H12 0.0488(2) 1.0154(12) 0.1582(3) 0.0450 H13 0.0218(2) 0.7834(12) 0.2139(3) 0.0480 H14 -0.0083(2) 0.4921(12) 0.1585(4) 0.0490 ======================================================= The Temperature Factor has the Form of Exp(-T) Where T = 8*(Pi**2)*U*(Sin(Theta)/Lambda)**2 for Isotropic Atoms - 6 - Table S4 - (An)isotropic Displacement Parameters for: shelxl Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ N1 0.026(3) 0.029(3) 0.043(3) 0.026(3) 0.016(3) 0.009(2) C10 0.030(3) 0.030(3) 0.037(4) 0.020(3) 0.018(3) 0.013(3) C11 0.025(3) 0.034(3) 0.032(3) 0.010(3) 0.011(3) 0.005(3) C12 0.032(3) 0.052(4) 0.031(3) 0.007(3) 0.012(3) 0.006(3) C13 0.033(4) 0.060(5) 0.034(4) 0.011(4) 0.019(3) 0.012(4) C14 0.030(3) 0.051(4) 0.048(4) 0.024(4) 0.023(3) 0.016(3) C15 0.021(3) 0.033(4) 0.039(4) 0.021(3) 0.012(3) 0.010(3) C16 0.026(3) 0.029(3) 0.043(3) 0.026(3) 0.016(3) 0.009(2) Ni1 0.0158(3) 0.0153(3) 0.0142(3) -0.0013(3) 0.0048(3) 0.0002(3) S1 0.0185(7) 0.0347(9) 0.0323(8) -0.0026(7) 0.0110(6) -0.0016(6) S2 0.0178(7) 0.0227(7) 0.0280(8) -0.0028(6) 0.0080(6) 0.0034(6) S3 0.0173(6) 0.0202(7) 0.0197(7) -0.0013(6) 0.0068(5) 0.0005(6) S4 0.0165(6) 0.0159(6) 0.0191(7) -0.0009(5) 0.0062(5) 0.0010(5) S5 0.0186(6) 0.0157(6) 0.0267(7) -0.0021(6) 0.0075(6) 0.0014(5) S6 0.0171(6) 0.0141(6) 0.0184(6) -0.0011(5) 0.0063(5) 0.0009(5) S7 0.0186(6) 0.0162(7) 0.0195(7) -0.0026(6) 0.0067(5) -0.0002(5) S8 0.0173(6) 0.0177(6) 0.0190(7) 0.0003(6) 0.0062(5) 0.0018(6) S9 0.0186(6) 0.0162(6) 0.0211(7) -0.0016(6) 0.0055(5) -0.0016(5) S10 0.0179(7) 0.0307(8) 0.0345(8) -0.0021(7) 0.0071(6) -0.0035(6) C1 0.023(3) 0.024(3) 0.015(3) -0.001(2) 0.007(2) 0.001(2) C2 0.017(3) 0.020(3) 0.011(2) 0.002(2) 0.004(2) 0.001(2) C3 0.019(3) 0.019(3) 0.017(3) -0.002(2) 0.005(2) 0.001(2) C4 0.014(2) 0.030(3) 0.008(2) 0.000(2) 0.002(2) 0.000(2) C5 0.020(3) 0.021(3) 0.013(2) 0.003(2) 0.008(2) 0.001(2) C6 0.018(3) 0.018(3) 0.014(2) 0.004(2) 0.004(2) 0.005(2) Ni2 0.0229(5) 0.0188(5) 0.0148(5) -0.0032(4) 0.0071(4) -0.0029(4) - 7 - Table S4 - (An)isotropic Displacement Parameters (continued) for: shelxl Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ S11 0.0294(8) 0.0475(10) 0.0312(8) -0.0091(8) 0.0119(7) -0.0149(8) S12 0.0307(8) 0.0224(7) 0.0197(7) -0.0023(6) 0.0082(6) -0.0071(6) S13 0.0240(7) 0.0269(8) 0.0213(7) -0.0028(6) 0.0085(6) -0.0013(6) S14 0.0258(7) 0.0180(7) 0.0237(7) -0.0022(6) 0.0100(6) -0.0011(6) S15 0.0253(7) 0.0186(7) 0.0203(7) -0.0045(6) 0.0073(6) -0.0017(6) C7 0.027(3) 0.029(3) 0.018(3) 0.000(3) 0.009(2) -0.002(3) C8 0.028(3) 0.024(3) 0.011(2) -0.004(2) 0.011(2) -0.005(2) C9 0.021(3) 0.026(3) 0.012(3) -0.004(2) 0.006(2) -0.001(2) ======================================================= The Temperature Factor has the Form of Exp(-T) Where T = 8*(Pi**2)*U*(Sin(Theta)/Lambda)**2 for Isotropic Atoms T = 2*(Pi**2)*Sumij(h(i)*h(j)*U(i,j)*Astar(i)*Astar(j)), for Anisotropic Atoms. Astar(i) are Reciprocal Axial Lengths and h(i) are the Reflection Indices. - 8 - Table S5 - Bond Distances (Angstrom) for: shelxl Ni1 -S4 2.1512(16) S13 -C7 1.741(7) Ni1 -S5 2.1587(18) S13 -C9 1.744(6) Ni1 -S6 2.1593(18) S14 -C8 1.704(8) Ni1 -S7 2.1512(16) S15 -C9 1.701(6) Ni2 -S14 2.1481(14) N1 -C10 1.356(8) Ni2 -S15 2.1653(16) N1 -C15_b 1.386(9) S1 -C1 1.648(6) N1 -H1 0.950(9) S2 -C1 1.727(6) C10 -C15 1.430(10) S2 -C3 1.740(6) C10 -C11 1.426(9) S3 -C2 1.737(6) C10 -C16 1.356(8) S3 -C1 1.730(6) C11 -C12 1.357(9) S4 -C2 1.706(6) C12 -C13 1.418(11) S5 -C3 1.701(6) C13 -C14 1.361(11) S6 -C4 1.697(6) C14 -C15 1.397(10) S7 -C5 1.676(6) C11 -H11 0.950(10) S8 -C6 1.749(5) C12 -H12 0.950(10) S8 -C4 1.734(6) C13 -H13 0.950(9) S9 -C6 1.738(6) C14 -H14 0.950(11) S9 -C5 1.733(6) C16 -H1 0.950(9) S10 -C6 1.626(6) C2 -C3 1.375(8) S11 -C7 1.638(8) C4 -C5 1.408(8) S12 -C8 1.736(7) C8 -C9 1.370(8) S12 -C7 1.728(8) - 9 - Table S6 - Bond Angles (Degrees) for: shelxl S6 -Ni1 -S7 92.67(6) C15 -C10 -C16 119.5(6) S5 -Ni1 -S7 86.41(6) C11 -C10 -C16 121.5(6) S4 -Ni1 -S6 88.04(6) C11 -C10 -C15 119.0(6) S4 -Ni1 -S7 177.25(6) N1 -C10 -C15 119.5(6) S4 -Ni1 -S5 92.97(6) C10 -C11 -C12 119.7(7) S5 -Ni1 -S6 177.77(6) C11 -C12 -C13 120.3(7) S15 -Ni2 -S15_a 180.00 C12 -C13 -C14 121.7(6) S14_a -Ni2 -S15 87.17(6) C13 -C14 -C15 119.4(7) S14_a -Ni2 -S15_a 92.83(6) N1_b -C15 -C10 117.1(5) S14 -Ni2 -S14_a 180.00 N1_b -C15 -C14 123.0(6) S14 -Ni2 -S15_a 87.17(6) C10 -C15 -C14 119.9(6) S14 -Ni2 -S15 92.83(6) C10 -C16 -C15_b 123.4(6) C1 -S2 -C3 96.8(3) C10 -C11 -H11 120.2(7) C1 -S3 -C2 97.0(3) C12 -C11 -H11 120.1(8) Ni1 -S4 -C2 102.7(2) C13 -C12 -H12 119.9(7) Ni1 -S5 -C3 102.5(2) C11 -C12 -H12 119.8(8) Ni1 -S6 -C4 103.1(2) C14 -C13 -H13 119.2(9) Ni1 -S7 -C5 103.3(2) C12 -C13 -H13 119.1(9) C4 -S8 -C6 97.5(3) C15 -C14 -H14 120.3(9) C5 -S9 -C6 98.3(3) C13 -C14 -H14 120.3(9) C7 -S12 -C8 97.3(3) C15_b -C16 -H1 118.3(7) C7 -S13 -C9 97.2(3) C10 -C16 -H1 118.3(7) Ni2 -S14 -C8 102.7(2) S1 -C1 -S2 123.4(4) Ni2 -S15 -C9 102.4(2) S1 -C1 -S3 122.5(4) C10 -N1 -C15_b 123.4(6) S2 -C1 -S3 114.1(4) C15_b -N1 -H1 118.3(7) S4 -C2 -C3 120.7(5) C10 -N1 -H1 118.3(7) S3 -C2 -S4 123.3(3) N1 -C10 -C11 121.5(6) S3 -C2 -C3 115.9(4) - 10 - Table S6 - Bond Angles (Degrees) (continued) for: shelxl S2 -C3 -S5 122.7(3) S9 -C6 -S10 122.5(3) S2 -C3 -C2 116.1(4) S11 -C7 -S12 122.4(4) S5 -C3 -C2 121.1(5) S11 -C7 -S13 124.3(4) S6 -C4 -S8 124.1(4) S12 -C7 -S13 113.3(4) S8 -C4 -C5 116.2(4) S12 -C8 -S14 122.4(4) S6 -C4 -C5 119.8(5) S12 -C8 -C9 116.5(6) S9 -C5 -C4 115.1(5) S14 -C8 -C9 121.1(5) S7 -C5 -C4 121.2(5) S13 -C9 -S15 123.5(4) S7 -C5 -S9 123.7(4) S13 -C9 -C8 115.6(5) S8 -C6 -S9 113.0(3) S15 -C9 -C8 121.0(5) S8 -C6 -S10 124.5(3) - 11 - Table S7 - Torsion Angles (Degrees) for: shelxl S5 -Ni1 -S7 -C5 -178.0(2) S6 -Ni1 -S7 -C5 0.0(2) S5 -Ni1 -S4 -C2 -1.2(2) S6 -Ni1 -S4 -C2 -179.2(2) S4 -Ni1 -S5 -C3 0.9(2) S7 -Ni1 -S5 -C3 -176.4(2) S4 -Ni1 -S6 -C4 -177.0(2) S7 -Ni1 -S6 -C4 0.4(2) S14 -Ni2 -S15 -C9 -1.2(2) S15 -Ni2 -S14 -C8 1.0(2) S15_a -Ni2 -S14 -C8 -179.0(2) S14_a -Ni2 -S15 -C9 178.8(2) C1 -S2 -C3 -S5 -178.2(4) C1 -S2 -C3 -C2 0.1(5) C3 -S2 -C1 -S1 178.6(4) C3 -S2 -C1 -S3 -1.0(4) C1 -S3 -C2 -S4 178.5(4) C2 -S3 -C1 -S2 1.4(4) C2 -S3 -C1 -S1 -178.2(4) C1 -S3 -C2 -C3 -1.3(5) Ni1 -S4 -C2 -S3 -178.5(3) Ni1 -S4 -C2 -C3 1.3(5) Ni1 -S5 -C3 -S2 177.8(3) Ni1 -S5 -C3 -C2 -0.3(5) Ni1 -S6 -C4 -C5 -0.7(5) Ni1 -S6 -C4 -S8 179.8(3) Ni1 -S7 -C5 -C4 -0.4(5) Ni1 -S7 -C5 -S9 179.8(3) - 12 - Table S7 - Torsion Angles (Degrees) (continued) for: shelxl C6 -S8 -C4 -C5 0.2(5) C4 -S8 -C6 -S9 -0.5(4) C6 -S8 -C4 -S6 179.7(4) C4 -S8 -C6 -S10 179.7(4) C5 -S9 -C6 -S8 0.6(4) C6 -S9 -C5 -S7 179.3(4) C5 -S9 -C6 -S10 -179.7(4) C6 -S9 -C5 -C4 -0.5(5) C7 -S12 -C8 -S14 -178.2(4) C8 -S12 -C7 -S11 176.8(4) C8 -S12 -C7 -S13 -2.0(4) C7 -S12 -C8 -C9 1.1(5) C9 -S13 -C7 -S12 2.1(4) C9 -S13 -C7 -S11 -176.6(4) C7 -S13 -C9 -S15 178.5(4) C7 -S13 -C9 -C8 -1.4(5) Ni2 -S14 -C8 -C9 -0.6(5) Ni2 -S14 -C8 -S12 178.6(3) Ni2 -S15 -C9 -C8 1.2(5) Ni2 -S15 -C9 -S13 -178.7(3) C15_b -N1 -C10 -C15 -0.4(11) C15_b -N1 -C10 -C11 -179.9(7) C10_b -N1_b -C15 -C10 -0.4(10) C10_b -N1_b -C15 -C14 -178.9(7) C15 -C10 -C11 -C12 1.4(11) N1 -C10 -C11 -C12 -179.1(7) C11 -C10 -C16 -C15_b -179.9(7) C16 -C10 -C11 -C12 -179.1(7) - 13 - Table S7 - Torsion Angles (Degrees) (continued) for: shelxl N1 -C10 -C15 -C14 178.9(7) C15 -C10 -C16 -C15_b -0.4(11) C16 -C10 -C15 -C14 178.9(7) C16 -C10 -C15 -N1_b 0.4(10) C11 -C10 -C15 -N1_b 179.9(9) N1 -C10 -C15 -N1_b 0.4(10) C11 -C10 -C15 -C14 -1.6(11) C10 -C11 -C12 -C13 -0.3(11) C11 -C12 -C13 -C14 -0.7(12) C12 -C13 -C14 -C15 0.5(12) C13 -C14 -C15 -C10 0.6(12) C13 -C14 -C15 -N1_b 179.0(7) S3 -C2 -C3 -S2 0.9(7) S4 -C2 -C3 -S2 -178.9(3) S4 -C2 -C3 -S5 -0.7(7) S3 -C2 -C3 -S5 179.1(3) S6 -C4 -C5 -S7 0.8(7) S8 -C4 -C5 -S7 -179.7(3) S8 -C4 -C5 -S9 0.1(7) S6 -C4 -C5 -S9 -179.4(3) S12 -C8 -C9 -S13 0.2(7) S12 -C8 -C9 -S15 -179.7(3) S14 -C8 -C9 -S13 179.4(3) S14 -C8 -C9 -S15 -0.4(7) - 14 - Table S8 - Contact Distances(Angstrom) for: shelxl Ni1 .S7_c 4.0308(16) S3 .C7 3.602(7) Ni1 .S9_c 4.0163(15) S3 .S5_l 3.512(2) Ni1 .C5_c 3.932(6) S3 .C6_c 3.668(6) Ni1 .Ni2 3.8558(7) S4 .S7_l 3.391(2) Ni1 .Ni2 3.8558(7) S4 .S8_c 3.7737(19) Ni1 .S15 4.0205(16) S4 .S9_c 3.7721(19) Ni1 .S6_g 3.8710(15) S4 .C5_c 3.447(6) Ni1 .S14_a 3.7265(15) S4 .S5_l 3.5717(19) Ni2 .Ni1 3.8558(7) S4 .Ni2 3.6992(14) Ni2 .S6 4.0112(15) S4 .C4_c 3.442(6) Ni2 .S7_l 4.2708(14) S4 .Ni2 3.6992(14) Ni2 .S4 3.6992(14) S5 .S3_d 3.512(2) Ni2 .Ni1_p 3.8558(7) S5 .S14_k 3.6667(19) Ni2 .S4_p 3.6992(14) S5 .S4_d 3.5717(19) Ni2 .S6_p 4.0112(15) S5 .S12_k 3.753(2) Ni2 .S7_q 4.2708(14) S6 .Ni2 4.0112(15) S1 .S11 3.552(2) S6 .S7_c 3.4690(19) S1 .C12_i 3.626(7) S6 .Ni2 4.0112(15) S1 .S1_h 3.361(2) S6 .Ni1_c 3.8710(15) S1 .C14 3.551(8) S6 .S7_l 3.6306(19) S2 .C13 3.547(7) S6 .S9_l 3.474(2) S2 .S12_k 3.653(2) S7 .S4_d 3.391(2) S2 .S3_d 3.7648(19) S7 .S14_k 3.629(2) S3 .S13 3.708(2) S7 .S15_m 3.5547(19) S3 .S12 3.7562(19) S7 .S6_d 3.6306(19) S3 .S2_l 3.7648(19) S7 .S6_g 3.4690(19) S3 .S8_c 3.649(2) S7 .Ni2_k 4.2708(14) S3 .S10_c 3.761(2) S7 .S14_a 3.7970(19) - 15 - Table S8 - Contact Distances(Angstrom) (continued) for: shelxl S7 .Ni1_g 4.0308(16) S14 .S7_l 3.629(2) S7 .Ni2_m 4.2708(14) S14 .S5_l 3.6667(19) S8 .C7_a 3.632(6) S15 .S12_k 3.478(2) S8 .S4_g 3.774(2) S15 .S7_q 3.5547(19) S8 .S3_g 3.649(2) S15 .S14_k 3.6104(19) S9 .S6_d 3.474(2) S15 .Ni1 4.0205(16) S9 .S15_m 3.616(2) S15 .S9_q 3.616(2) S9 .S13_m 3.6723(19) S1 .H14_j 2.804(8) S9 .S4_g 3.7721(19) S1 .H12_i 2.899(7) S9 .Ni1_g 4.0163(15) S1 .H14 3.052(8) S10 .C15_n 3.486(8) S10 .H11_o 3.049(7) S10 .C10_n 3.420(7) S10 .H12_o 3.047(8) S10 .S3_g 3.761(2) S11 .H11_s 2.869(7) S11 .C13_r 3.497(8) S11 .H1_s 2.711(7) S11 .C14_r 3.466(8) C1 .S13 3.475(6) S11 .S1 3.552(2) C2 .C6_c 3.463(8) S11 .C16_s 3.616(6) C2 .C9 3.537(8) S12 .S15_t 3.478(2) C4 .S4_g 3.442(6) S12 .S3 3.7562(19) C4 .C8_a 3.533(8) S12 .S5_l 3.753(2) C5 .Ni1_g 3.932(6) S12 .S2_l 3.653(2) C5 .S4_g 3.447(6) S13 .S3 3.708(2) C6 .C2_g 3.463(8) S13 .C1 3.475(6) C6 .S3_g 3.668(6) S13 .S9_q 3.6723(19) C7 .S8_p 3.632(6) S14 .Ni1_p 3.7265(15) C7 .S3 3.602(7) S14 .S14_u 3.375(2) C8 .C4_p 3.533(8) S14 .S7_p 3.7970(19) C9 .C2 3.537(8) S14 .S15_t 3.6104(19) C10 .S10_c 3.420(7) - 16 - Table S8 - Contact Distances(Angstrom) (continued) for: shelxl C12 .S1_d 3.626(7) H1 .S11_f 2.711(7) C13 .S2 3.547(7) H11 .H1 2.427(9) C13 .S11_e 3.497(8) H11 .S10_g 3.049(7) C14 .S1 3.551(8) H11 .S11_f 2.869(7) C14 .S11_e 3.466(8) H12 .S10_g 3.047(8) C15 .S10_c 3.486(8) H12 .S1_d 2.899(7) C16 .S11_f 3.616(6) H14 .H1_b 2.470(10) H1 .H11 2.427(9) H14 .S1 3.052(8) H1 .H14_b 2.470(10) H14 .S1_h 2.804(8) - 17 - Table S9 - Hydrogen Bonds (Angstrom, Deg) for: shelxl N1 -- H1 .. S11 0.950(9) 2.711(7) 3.616(6) 159.3(6) 4_564 yes C11 -- H11 .. S11 0.950(10) 2.869(7) 3.717(7) 149.1(6) 4_564 yes C14 -- H14 .. S1 0.950(11) 2.804(8) 3.752(8) 175.2(8) 2_555 yes - 18 - Translation of Symmetry Code to Equiv.Pos a =[ 7556.00 ] = 1/2-x,1/2-y,1-z b =[ 3565.00 ] = -x,1-y,-z c =[ 6545.00 ] = 1/2-x,-1/2+y,1/2-z d =[ 1565.00 ] = x,1+y,z e =[ 2565.00 ] = -x,1+y,1/2-z f =[ 4564.00 ] = x,1-y,-1/2+z g =[ 6555.00 ] = 1/2-x,1/2+y,1/2-z h =[ 2555.00 ] = -x,y,1/2-z i =[ 1545.00 ] = x,-1+y,z k =[ 1565.00 ] = x,1+y,z l =[ 1545.00 ] = x,-1+y,z m =[ 7566.00 ] = 1/2-x,3/2-y,1-z n =[ 6555.00 ] = 1/2-x,1/2+y,1/2-z o =[ 6545.00 ] = 1/2-x,-1/2+y,1/2-z p =[ 7556.00 ] = 1/2-x,1/2-y,1-z q =[ 7566.00 ] = 1/2-x,3/2-y,1-z r =[ 2545.00 ] = -x,-1+y,1/2-z s =[ 4565.00 ] = x,1-y,1/2+z t =[ 1545.00 ] = x,-1+y,z u =[ 7546.00 ] = 1/2-x,-1/2-y,1-z