- 1 - 2100 : Sep 26 09:48:57 2003 =========================================== 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 Metal Coordination and Imine-Amine Hydrogen Bonding as Source of Strongly Shifted Adenine pKa Values. b y Michael Roitzsch and Bernhard Lippert C o n t e n t s =============== Table S1 - Crystal Data and Details of the Structure Determination for: 2100 Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms for: 2100 Table S3 - Hydrogen Atom Positions and Isotropic Displacement Parameters for: 2100 Table S4 - (An)isotropic Displacement Parameters for: 2100 Table S5 - Bond Distances (Angstrom) for: 2100 Table S6 - Bond Angles (Degrees) for: 2100 Table S7 - Torsion Angles (Degrees) for: 2100 Table S8 - Contact Distances(Angstrom) for: 2100 Table S9 - Hydrogen Bonds (Angstrom, Deg) for: 2100 - 2 - Table S1 - Crystal Data and Details of the Structure Determination for: 2100 Crystal Data Formula C14 H28 N12 O13.5 CL3 PT Formula Weight 878.90 Crystal System Monoclinic Space group P21/c (No. 14) a, b, c [Angstrom] 13.026(3) 21.698(4) 19.871(4) alpha, beta, gamma [deg] 90 96.78(3) 90 V [Ang**3] 5577(2) Z 8 D(calc) [g/cm**3] 2.093 Mu(MoKa) [ /mm ] 5.406 F(000) 3440 Crystal Size [mm] 0.18 x 0.22 x 0.29 Data Collection Temperature (K) 100 Radiation [Angstrom] MoKa 0.71073 Theta Min-Max [Deg] 3.0, 27.5 Dataset -16: 16 ; -28: 28 ; -25: 25 Tot., Uniq. Data, R(int) 98542, 12734, 0.055 Observed data [I > 2.0 sigma(I)] 10244 Refinement Nref, Npar 12734, 802 R, wR2, S 0.0374, 0.0843, 1.02 w = 1/[\S^2^(FO^2^)+(0.0292P)^2^+42.3113P] WHERE P=(FO^2^+2FC^2^)/ Max. and Av. Shift/Error 0.01, 0.00 Min. and Max. Resd. Dens. [e/Ang^3] -3.32, 4.72 - 3 - Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms for: 2100 Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- Pt1 0.18439(1) 0.54285(1) 0.17949(1) 0.0170(1) N1A -0.0660(3) 0.3727(2) 0.1101(2) 0.0177(12) N1B 0.4861(4) 0.4581(2) 0.0798(3) 0.0253(16) N3A -0.1893(3) 0.4236(2) 0.1703(2) 0.0167(12) N3B 0.5845(4) 0.5457(2) 0.1224(3) 0.0268(16) N6A 0.1005(4) 0.4094(2) 0.0992(3) 0.0274(17) N6B 0.3081(4) 0.4473(3) 0.0892(3) 0.049(2) N7A 0.0391(3) 0.5163(2) 0.1910(2) 0.0167(12) N7B 0.3297(4) 0.5690(2) 0.1669(3) 0.0295(17) N9A -0.1188(3) 0.5174(2) 0.2237(2) 0.0186(12) N9B 0.4800(4) 0.6171(2) 0.1777(2) 0.0226(14) N11 0.1263(4) 0.6115(2) 0.1158(3) 0.0322(17) N12 0.2472(4) 0.4768(2) 0.2452(2) 0.0229(14) C1A -0.0484(5) 0.3203(3) 0.0666(3) 0.0251(17) C1B 0.4937(6) 0.3992(3) 0.0463(4) 0.044(3) C2A -0.1617(4) 0.3793(3) 0.1326(3) 0.0204(17) C2B 0.5755(5) 0.4944(3) 0.0927(3) 0.034(2) C4A -0.1125(4) 0.4656(2) 0.1859(3) 0.0165(16) C4B 0.4940(5) 0.5652(3) 0.1439(3) 0.0302(17) C5A -0.0144(4) 0.4646(2) 0.1656(3) 0.0162(14) C5B 0.4011(4) 0.5331(2) 0.1351(3) 0.0183(16) C6A 0.0113(4) 0.4157(2) 0.1242(3) 0.0195(17) C6B 0.3910(5) 0.4769(3) 0.1002(3) 0.0312(17) C8A -0.0268(4) 0.5464(3) 0.2254(3) 0.0196(17) C8B 0.3784(5) 0.6185(3) 0.1909(4) 0.0338(19) C9A -0.2074(4) 0.5378(3) 0.2573(3) 0.0267(17) - 4 - Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms (continued) for: 2100 Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- C9B 0.5558(5) 0.6671(3) 0.1954(4) 0.044(3) Pt2 0.40108(1) 0.35018(1) 0.49608(1) 0.0141(1) N1C 0.0623(3) 0.2917(2) 0.3730(2) 0.0204(12) N1D 0.6232(4) 0.3543(2) 0.3089(2) 0.0220(14) N3C -0.0096(3) 0.2965(2) 0.4779(2) 0.0187(14) N3D 0.7660(3) 0.3797(2) 0.3908(3) 0.0243(16) N6C 0.2362(4) 0.3079(2) 0.3597(3) 0.0224(16) N6D 0.4508(4) 0.3395(2) 0.3367(2) 0.0232(14) N7C 0.2548(3) 0.33763(19) 0.5133(2) 0.0162(12) N7D 0.5490(3) 0.3628(2) 0.4820(2) 0.0153(12) N9C 0.1181(3) 0.3311(2) 0.5688(2) 0.0178(12) N9D 0.7151(3) 0.3828(2) 0.5046(2) 0.0199(14) N21 0.3660(4) 0.4400(2) 0.4694(3) 0.0229(14) N22 0.4332(4) 0.2611(2) 0.5243(3) 0.0264(17) C1C 0.0380(5) 0.2831(3) 0.2994(3) 0.0284(17) C1D 0.5901(5) 0.3456(3) 0.2365(3) 0.0310(19) C2C -0.0166(4) 0.2871(2) 0.4133(3) 0.0209(17) C2D 0.7246(4) 0.3693(3) 0.3297(3) 0.0252(17) C4C 0.0866(4) 0.3136(2) 0.5041(3) 0.0164(16) C4D 0.6962(4) 0.3737(2) 0.4365(3) 0.0186(17) C5C 0.1729(4) 0.3172(2) 0.4693(3) 0.0152(16) C5D 0.5933(4) 0.3606(2) 0.4217(3) 0.0153(14) C6C 0.1613(4) 0.3053(2) 0.3994(3) 0.0185(16) C6D 0.5471(4) 0.3504(2) 0.3542(3) 0.0175(16) C8C 0.2193(4) 0.3455(2) 0.5723(3) 0.0189(17) - 5 - Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms (continued) for: 2100 Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- C8D 0.6249(4) 0.3755(2) 0.5304(3) 0.0192(17) C9C 0.0546(4) 0.3355(3) 0.6250(3) 0.0232(17) C9D 0.8153(5) 0.3923(3) 0.5437(3) 0.0341(19) Cl10 0.68771(10) 0.20057(6) 0.47203(7) 0.0217(4) O11 0.5825(3) 0.2023(2) 0.4410(2) 0.0350(16) O12 0.7191(3) 0.13733(18) 0.4843(2) 0.0306(14) O13 0.7534(3) 0.2283(2) 0.4277(3) 0.0418(17) O14 0.6931(4) 0.2330(2) 0.5352(2) 0.0466(17) Cl20 0.52395(10) 0.52860(6) 0.33863(7) 0.0203(4) O21 0.5496(3) 0.49723(19) 0.4025(2) 0.0311(12) O22 0.5423(4) 0.4893(2) 0.2839(2) 0.0408(17) O23 0.5849(4) 0.5839(2) 0.3374(2) 0.0460(17) O24 0.4165(3) 0.5446(2) 0.3321(2) 0.0416(16) Cl30 0.18435(11) 0.70324(7) 0.28354(7) 0.0264(4) O31 0.1490(4) 0.7523(2) 0.3222(2) 0.0478(17) O32 0.2090(4) 0.7235(2) 0.2191(2) 0.0413(17) O33 0.2733(6) 0.6751(4) 0.3181(3) 0.096(3) O34 0.1022(6) 0.6604(3) 0.2731(4) 0.086(3) Cl40 0.04850(10) 0.45873(6) 0.37946(7) 0.0212(4) O41 0.0274(3) 0.4384(2) 0.4451(2) 0.0294(12) O42 -0.0089(4) 0.4223(2) 0.3279(2) 0.0412(14) O43 0.0193(4) 0.52167(19) 0.3697(2) 0.0346(16) - 6 - Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms (continued) for: 2100 Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- O44 0.1573(4) 0.4519(3) 0.3748(3) 0.0532(19) Cl50 0.27681(12) 0.20953(7) 0.67156(7) 0.0300(4) O51 0.2264(4) 0.2070(2) 0.6037(2) 0.0445(16) O52 0.2516(5) 0.2635(3) 0.7079(3) 0.077(3) O53 0.3823(5) 0.2182(6) 0.6677(3) 0.135(5) O54 0.2667(12) 0.1577(3) 0.7080(4) 0.200(7) Cl60 -0.18225(10) 0.63663(6) 0.08228(7) 0.0224(4) O61 -0.1845(4) 0.5704(2) 0.0807(3) 0.0424(16) O62 -0.2745(3) 0.6603(2) 0.0454(3) 0.0432(16) O63 -0.1754(4) 0.6568(2) 0.1508(2) 0.0474(19) O64 -0.0948(4) 0.6584(2) 0.0511(3) 0.0452(17) O1W 0.1927(4) 0.4823(2) 0.5571(2) 0.0395(17) O2W -0.1013(8) 0.4770(3) 0.0040(3) 0.101(4) O3W 0.5397(12) 0.3001(7) 0.6609(7) 0.195(8) U(eq) = 1/3 of the trace of the orthogonalized U Tensor - 7 - Table S3 - Hydrogen Atom Positions and Isotropic Displacement Parameters for: 2100 Atom x y z U(iso) [Ang^2] ---- --- --- --- ----------- H6A1 0.109(5) 0.378(3) 0.077(3) 0.0330 H2A -0.21080 0.34920 0.11960 0.0240 H2B 0.63510 0.47870 0.07760 0.0410 H1A1 -0.10570 0.29230 0.06510 0.0370 H1A2 0.01390 0.29940 0.08440 0.0370 H1A3 -0.04180 0.33470 0.02160 0.0370 H6B1 0.25280 0.46130 0.10340 0.0590 H6B2 0.30660 0.41290 0.06750 0.0590 H9A1 -0.26900 0.51770 0.23680 0.0400 H8A -0.01130 0.58330 0.24810 0.0240 H8B 0.34880 0.65020 0.21350 0.0410 H9A2 -0.21520 0.58160 0.25250 0.0400 H9A3 -0.19590 0.52730 0.30450 0.0400 H1B1 0.56200 0.39450 0.03330 0.0650 H11A 0.12050 0.59800 0.07320 0.0480 H11B 0.16880 0.64370 0.12010 0.0480 H11C 0.06440 0.62270 0.12630 0.0480 H1B2 0.44390 0.39750 0.00670 0.0650 H12A 0.20310 0.46780 0.27470 0.0340 H12B 0.30600 0.49070 0.26730 0.0340 H12C 0.25990 0.44300 0.22210 0.0340 H1B3 0.48040 0.36660 0.07680 0.0650 H9B1 0.62330 0.65370 0.18700 0.0660 H9B2 0.55670 0.67740 0.24250 0.0660 H9B3 0.53640 0.70280 0.16830 0.0660 - 8 - Table S3 - Hydrogen Atom Positions and Isotropic Displacement Parameters (continued) for: 2100 Atom x y z U(iso) [Ang^2] ---- --- --- --- ----------- H6C1 0.229(5) 0.300(3) 0.323(3) 0.0270 H2C -0.08130 0.27610 0.39190 0.0250 H2D 0.76810 0.37230 0.29590 0.0300 H8C 0.25900 0.35930 0.61130 0.0220 H8D 0.61690 0.37900 0.57610 0.0230 H6D1 0.42820 0.33400 0.29470 0.0280 H6D2 0.40890 0.33780 0.36700 0.0280 H9C1 0.03040 0.37700 0.62830 0.0350 H9C2 0.09540 0.32420 0.66650 0.0350 H9C3 -0.00350 0.30810 0.61670 0.0350 H1C1 0.06050 0.31850 0.27620 0.0420 H1C2 -0.03530 0.27810 0.28830 0.0420 H1C3 0.07280 0.24710 0.28560 0.0420 H21A 0.30580 0.44120 0.44310 0.0340 H21B 0.41540 0.45540 0.44690 0.0340 H21C 0.36170 0.46220 0.50660 0.0340 H9D1 0.80750 0.41860 0.58160 0.0510 H22A 0.44970 0.25920 0.56900 0.0400 H22B 0.48600 0.24740 0.50380 0.0400 H22C 0.37790 0.23770 0.51230 0.0400 H9D2 0.86130 0.41120 0.51550 0.0510 H9D3 0.84310 0.35330 0.55980 0.0510 H1D1 0.64880 0.34950 0.21170 0.0460 H1D2 0.53970 0.37640 0.22120 0.0460 H1D3 0.56030 0.30540 0.22910 0.0460 ======================================================= The Temperature Factor has the Form of Exp(-T) Where T = 8*(Pi**2)*U*(Sin(Theta)/Lambda)**2 for Isotropic Atoms - 9 - Table S4 - (An)isotropic Displacement Parameters for: 2100 Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ Pt1 0.0117(1) 0.0232(1) 0.0163(1) 0.0016(1) 0.0023(1) -0.0046(1) N1A 0.018(2) 0.018(2) 0.019(2) 0.0005(18) 0.0098(18)-0.0018(17) N1B 0.020(2) 0.026(3) 0.031(3) -0.002(2) 0.007(2) 0.004(2) N3A 0.016(2) 0.020(2) 0.015(2) 0.0031(17) 0.0050(18)-0.0027(17) N3B 0.015(2) 0.040(3) 0.027(3) 0.004(2) 0.009(2) 0.001(2) N6A 0.024(3) 0.020(3) 0.041(3) -0.004(2) 0.016(2) 0.001(2) N6B 0.027(3) 0.064(4) 0.058(4) -0.025(3) 0.016(3) -0.003(3) N7A 0.015(2) 0.018(2) 0.018(2) 0.0024(17) 0.0054(18)-0.0028(17) N7B 0.028(3) 0.032(3) 0.028(3) 0.006(2) 0.001(2) -0.004(2) N9A 0.017(2) 0.024(2) 0.015(2)-0.0037(18) 0.0029(18)-0.0005(18) N9B 0.018(2) 0.022(2) 0.028(3) -0.001(2) 0.004(2)-0.0041(19) N11 0.023(3) 0.036(3) 0.039(3) 0.017(2) 0.010(2) 0.001(2) N12 0.018(2) 0.032(3) 0.019(2) 0.000(2) 0.0040(19)-0.0018(19) C1A 0.027(3) 0.020(3) 0.030(3) -0.004(2) 0.011(3) -0.003(2) C1B 0.045(4) 0.040(4) 0.048(5) -0.015(3) 0.012(3) 0.006(3) C2A 0.020(3) 0.023(3) 0.019(3) 0.002(2) 0.006(2) -0.004(2) C2B 0.017(3) 0.046(4) 0.041(4) 0.000(3) 0.008(3) 0.003(3) C4A 0.013(2) 0.022(3) 0.014(3) 0.003(2) 0.000(2) -0.001(2) C4B 0.029(3) 0.030(3) 0.032(3) 0.007(3) 0.005(3) 0.004(3) C5A 0.010(2) 0.027(3) 0.011(2) 0.006(2)-0.0011(19) -0.007(2) C5B 0.012(2) 0.024(3) 0.020(3) 0.007(2) 0.006(2) 0.003(2) C6A 0.023(3) 0.016(3) 0.020(3) 0.002(2) 0.005(2) 0.001(2) C6B 0.029(3) 0.034(3) 0.031(3) 0.002(3) 0.005(3) -0.002(3) C8A 0.023(3) 0.021(3) 0.015(3) 0.001(2) 0.003(2) 0.000(2) C8B 0.027(3) 0.031(3) 0.043(4) -0.002(3) 0.002(3) -0.005(3) C9A 0.022(3) 0.034(3) 0.025(3) -0.005(2) 0.007(2) -0.001(2) - 10 - Table S4 - (An)isotropic Displacement Parameters (continued) for: 2100 Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ C9B 0.033(4) 0.028(4) 0.072(5) -0.010(3) 0.013(4) -0.010(3) Pt2 0.0119(1) 0.0172(1) 0.0136(1) 0.0008(1) 0.0034(1) -0.0007(1) N1C 0.019(2) 0.021(2) 0.021(2)-0.0004(18) 0.0017(19)-0.0046(18) N1D 0.020(2) 0.029(3) 0.018(2) 0.0024(19) 0.0062(19) -0.001(2) N3C 0.017(2) 0.015(2) 0.025(3) 0.0003(18) 0.0067(19)-0.0037(17) N3D 0.013(2) 0.031(3) 0.030(3) 0.006(2) 0.007(2)-0.0008(19) N6C 0.023(3) 0.029(3) 0.016(2) -0.004(2) 0.006(2) -0.006(2) N6D 0.018(2) 0.037(3) 0.015(2) -0.002(2) 0.0035(19) -0.008(2) N7C 0.015(2) 0.015(2) 0.019(2) 0.0011(17) 0.0040(18)-0.0017(17) N7D 0.011(2) 0.020(2) 0.015(2) 0.0004(17) 0.0020(17) 0.0003(17) N9C 0.018(2) 0.019(2) 0.018(2)-0.0004(17) 0.0085(18)-0.0010(17) N9D 0.013(2) 0.023(2) 0.022(3)-0.0026(19)-0.0056(18)-0.0012(18) N21 0.018(2) 0.022(2) 0.029(3) 0.006(2) 0.004(2)-0.0007(19) N22 0.025(3) 0.024(3) 0.032(3) 0.004(2) 0.011(2) 0.002(2) C1C 0.025(3) 0.036(3) 0.023(3) -0.005(3) -0.002(2) -0.003(3) C1D 0.026(3) 0.048(4) 0.020(3) 0.001(3) 0.007(2) -0.010(3) C2C 0.015(3) 0.018(3) 0.029(3) 0.000(2) 0.000(2) -0.004(2) C2D 0.020(3) 0.029(3) 0.029(3) 0.005(2) 0.013(2) -0.003(2) C4C 0.016(3) 0.012(2) 0.022(3) 0.003(2) 0.005(2) 0.0003(19) C4D 0.017(3) 0.017(3) 0.022(3) 0.001(2) 0.003(2) 0.001(2) C5C 0.016(3) 0.009(2) 0.021(3) 0.0015(19) 0.004(2)-0.0008(19) C5D 0.012(2) 0.013(2) 0.022(3) 0.0043(19) 0.007(2)-0.0013(18) C6C 0.018(3) 0.014(2) 0.024(3) 0.003(2) 0.004(2) -0.003(2) C6D 0.019(3) 0.016(2) 0.019(3) 0.002(2) 0.009(2) 0.000(2) C8C 0.017(3) 0.019(3) 0.021(3) -0.001(2) 0.003(2) 0.002(2) - 11 - Table S4 - (An)isotropic Displacement Parameters (continued) for: 2100 Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ C8D 0.022(3) 0.023(3) 0.013(3) -0.003(2) 0.004(2) 0.000(2) C9C 0.023(3) 0.025(3) 0.024(3) -0.002(2) 0.013(2) -0.001(2) C9D 0.021(3) 0.054(4) 0.026(3) -0.001(3) -0.003(3) -0.003(3) Cl10 0.0191(6) 0.0226(7) 0.0243(7) -0.0043(5) 0.0069(5) 0.0018(5) O11 0.023(2) 0.042(3) 0.039(3) -0.005(2)-0.0004(19) 0.0058(19) O12 0.030(2) 0.022(2) 0.041(3) 0.0017(18) 0.009(2) 0.0057(17) O13 0.032(3) 0.037(3) 0.062(3) 0.011(2) 0.029(2) 0.000(2) O14 0.058(3) 0.051(3) 0.028(3) -0.018(2) -0.006(2) 0.027(3) Cl20 0.0206(6) 0.0187(6) 0.0210(7) 0.0020(5) -0.0005(5) -0.0011(5) O21 0.032(2) 0.030(2) 0.030(2) 0.0112(18)-0.0023(19)-0.0058(18) O22 0.059(3) 0.036(3) 0.031(3) -0.006(2) 0.020(2) 0.003(2) O23 0.054(3) 0.034(3) 0.045(3) 0.012(2) -0.015(2) -0.024(2) O24 0.025(2) 0.054(3) 0.043(3) -0.011(2) -0.008(2) 0.011(2) Cl30 0.0300(7) 0.0273(7) 0.0236(7) -0.0010(5) 0.0101(6) 0.0096(6) O31 0.053(3) 0.050(3) 0.039(3) -0.028(2) -0.001(2) 0.016(2) O32 0.037(3) 0.051(3) 0.039(3) 0.015(2) 0.018(2) 0.011(2) O33 0.095(5) 0.164(7) 0.032(3) 0.030(4) 0.019(3) 0.104(5) O34 0.096(5) 0.051(4) 0.128(6) -0.045(4) 0.079(5) -0.044(4) Cl40 0.0213(6) 0.0204(6) 0.0220(7) 0.0044(5) 0.0034(5) 0.0024(5) O41 0.031(2) 0.034(2) 0.024(2) 0.0078(18) 0.0068(18)-0.0010(18) O42 0.069(3) 0.024(2) 0.028(2)-0.0034(19) -0.005(2) -0.004(2) O43 0.047(3) 0.018(2) 0.035(3) 0.0036(18) -0.011(2) 0.0028(19) - 12 - Table S4 - (An)isotropic Displacement Parameters (continued) for: 2100 Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ O44 0.026(3) 0.091(4) 0.046(3) 0.030(3) 0.018(2) 0.021(3) Cl50 0.0367(8) 0.0331(8) 0.0183(7) 0.0034(6) -0.0041(6) 0.0015(6) O51 0.062(3) 0.039(3) 0.026(2) 0.012(2) -0.022(2) -0.020(2) O52 0.089(5) 0.091(5) 0.047(4) -0.025(3) -0.013(3) 0.033(4) O53 0.042(4) 0.312(14) 0.048(4) -0.023(6) -0.006(3) 0.041(6) O54 0.45(2) 0.064(5) 0.053(5) 0.037(4) -0.102(8) -0.123(8) Cl60 0.0171(6) 0.0249(7) 0.0257(7) 0.0042(5) 0.0049(5) 0.0012(5) O61 0.049(3) 0.022(2) 0.060(3) 0.007(2) 0.022(3) 0.008(2) O62 0.023(2) 0.043(3) 0.061(3) 0.019(2) -0.006(2) 0.002(2) O63 0.064(4) 0.049(3) 0.029(3) 0.000(2) 0.005(2) -0.007(3) O64 0.031(3) 0.051(3) 0.058(3) 0.008(2) 0.024(2) -0.006(2) O1W 0.035(3) 0.035(3) 0.048(3) 0.006(2) 0.003(2) 0.003(2) O2W 0.250(10) 0.031(3) 0.023(3) -0.001(2) 0.016(4) -0.017(4) O3W 0.196(14) 0.205(14) 0.172(12) 0.010(11) -0.026(10) -0.016(11) ======================================================= 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. - 13 - Table S5 - Bond Distances (Angstrom) for: 2100 Pt1 -N7A 2.017(4) Cl60 -O61 1.438(5) Pt1 -N7B 2.020(5) Cl60 -O64 1.439(5) Pt1 -N11 2.041(5) Cl60 -O62 1.427(5) Pt1 -N12 2.044(4) Cl60 -O63 1.423(4) Pt2 -N21 2.057(5) N1A -C2A 1.381(7) Pt2 -N22 2.042(5) N1A -C1A 1.463(8) Pt2 -N7C 1.994(4) N1A -C6A 1.377(6) Pt2 -N7D 1.998(4) N1B -C6B 1.408(8) Cl10 -O14 1.433(4) N1B -C1B 1.450(8) Cl10 -O13 1.431(5) N1B -C2B 1.404(8) Cl10 -O11 1.435(4) N3A -C2A 1.295(7) Cl10 -O12 1.444(4) N3A -C4A 1.362(6) Cl20 -O22 1.424(4) N3B -C4B 1.368(8) Cl20 -O23 1.441(5) N3B -C2B 1.259(8) Cl20 -O24 1.433(4) N6A -C6A 1.324(8) Cl20 -O21 1.444(4) N6B -C6B 1.253(9) Cl30 -O34 1.414(7) N7A -C5A 1.384(6) Cl30 -O33 1.414(8) N7A -C8A 1.330(7) Cl30 -O31 1.421(5) N7B -C5B 1.418(7) Cl30 -O32 1.426(4) N7B -C8B 1.308(8) Cl40 -O43 1.425(4) N9A -C8A 1.350(7) Cl40 -O42 1.433(5) N9A -C9A 1.468(7) Cl40 -O41 1.434(4) N9A -C4A 1.360(6) Cl40 -O44 1.439(5) N9B -C8B 1.380(8) Cl50 -O54 1.352(7) N9B -C4B 1.335(8) Cl50 -O51 1.429(4) N9B -C9B 1.481(8) Cl50 -O53 1.398(7) N6A -H6A1 0.83(6) Cl50 -O52 1.434(7) N6B -H6B1 0.8595 - 14 - Table S5 - Bond Distances (Angstrom) (continued) for: 2100 N6B -H6B2 0.8611 N9D -C9D 1.453(8) N11 -H11C 0.8902 N6C -H6C1 0.74(6) N11 -H11B 0.8892 N6D -H6D1 0.8599 N11 -H11A 0.8905 N6D -H6D2 0.8599 N12 -H12C 0.8910 N21 -H21B 0.8908 N12 -H12A 0.8895 N21 -H21A 0.8899 N12 -H12B 0.8894 N21 -H21C 0.8896 N1C -C1C 1.471(7) N22 -H22B 0.8908 N1C -C2C 1.379(7) N22 -H22A 0.8898 N1C -C6C 1.366(7) N22 -H22C 0.8905 N1D -C2D 1.376(7) C4A -C5A 1.385(8) N1D -C6D 1.418(7) C4B -C5B 1.389(8) N1D -C1D 1.465(7) C5A -C6A 1.407(7) N3C -C4C 1.351(7) C5B -C6B 1.401(8) N3C -C2C 1.292(7) C1A -H1A3 0.9606 N3D -C2D 1.289(8) C1A -H1A1 0.9601 N3D -C4D 1.365(7) C1A -H1A2 0.9600 N6C -C6C 1.326(8) C1B -H1B3 0.9605 N6D -C6D 1.284(7) C1B -H1B1 0.9607 N7C -C8C 1.321(7) C1B -H1B2 0.9596 N7C -C5C 1.371(7) C2A -H2A 0.9292 N7D -C8D 1.324(7) C2B -H2B 0.9294 N7D -C5D 1.391(7) C8A -H8A 0.9294 N9C -C8C 1.349(7) C8B -H8B 0.9297 N9C -C9C 1.469(7) C9A -H9A3 0.9596 N9C -C4C 1.357(7) C9A -H9A2 0.9593 N9D -C8D 1.346(7) C9A -H9A1 0.9606 N9D -C4D 1.361(7) C9B -H9B1 0.9592 - 15 - Table S5 - Bond Distances (Angstrom) (continued) for: 2100 C9B -H9B2 0.9610 C1D -H1D3 0.9590 C9B -H9B3 0.9601 C2C -H2C 0.9292 C4C -C5C 1.390(8) C2D -H2D 0.9307 C4D -C5D 1.368(7) C8C -H8C 0.9290 C5C -C6C 1.403(8) C8D -H8D 0.9293 C5D -C6D 1.421(8) C9C -H9C2 0.9587 C1C -H1C1 0.9593 C9C -H9C3 0.9612 C1C -H1C2 0.9604 C9C -H9C1 0.9588 C1C -H1C3 0.9593 C9D -H9D3 0.9603 C1D -H1D1 0.9611 C9D -H9D1 0.9598 C1D -H1D2 0.9607 C9D -H9D2 0.9594 - 16 - Table S6 - Bond Angles (Degrees) for: 2100 N7A -Pt1 -N7B 179.35(19) O31 -Cl30 -O33 111.1(4) N7A -Pt1 -N11 89.69(19) O31 -Cl30 -O34 106.5(4) N7A -Pt1 -N12 92.15(19) O43 -Cl40 -O44 109.8(3) N7B -Pt1 -N11 90.1(2) O42 -Cl40 -O44 109.4(3) N7B -Pt1 -N12 88.0(2) O42 -Cl40 -O43 108.9(3) N11 -Pt1 -N12 177.5(2) O41 -Cl40 -O42 109.9(3) N7D -Pt2 -N22 89.91(19) O41 -Cl40 -O43 110.0(3) N21 -Pt2 -N22 178.5(2) O41 -Cl40 -O44 108.8(3) N7C -Pt2 -N7D 178.18(16) O51 -Cl50 -O52 113.5(3) N7C -Pt2 -N21 89.19(19) O51 -Cl50 -O53 107.4(3) N7C -Pt2 -N22 89.57(19) O51 -Cl50 -O54 114.2(5) N7D -Pt2 -N21 91.30(19) O53 -Cl50 -O54 107.4(8) O12 -Cl10 -O13 109.0(2) O52 -Cl50 -O53 101.7(6) O11 -Cl10 -O14 108.0(3) O52 -Cl50 -O54 111.5(5) O13 -Cl10 -O14 111.2(3) O61 -Cl60 -O62 109.6(3) O12 -Cl10 -O14 109.6(3) O62 -Cl60 -O64 108.8(3) O11 -Cl10 -O13 109.5(3) O62 -Cl60 -O63 109.5(3) O11 -Cl10 -O12 109.5(2) O63 -Cl60 -O64 110.3(3) O21 -Cl20 -O22 110.3(3) O61 -Cl60 -O64 109.5(3) O21 -Cl20 -O24 108.4(2) O61 -Cl60 -O63 109.1(3) O23 -Cl20 -O24 109.3(3) C1A -N1A -C2A 118.9(5) O22 -Cl20 -O23 110.1(3) C1A -N1A -C6A 119.0(4) O22 -Cl20 -O24 109.0(3) C2A -N1A -C6A 122.0(5) O21 -Cl20 -O23 109.7(2) C1B -N1B -C6B 119.8(5) O32 -Cl30 -O33 108.1(4) C1B -N1B -C2B 118.6(5) O31 -Cl30 -O32 112.1(3) C2B -N1B -C6B 121.6(5) O32 -Cl30 -O34 108.5(4) C2A -N3A -C4A 112.4(4) O33 -Cl30 -O34 110.5(5) C2B -N3B -C4B 112.6(5) - 17 - Table S6 - Bond Angles (Degrees) (continued) for: 2100 C5A -N7A -C8A 104.9(4) C2C -N1C -C6C 121.8(4) Pt1 -N7A -C5A 129.0(3) C1C -N1C -C2C 118.7(4) Pt1 -N7A -C8A 126.1(4) C1C -N1C -C6C 119.5(4) Pt1 -N7B -C5B 125.1(3) C1D -N1D -C6D 118.0(5) Pt1 -N7B -C8B 127.3(5) C2D -N1D -C6D 122.8(4) C5B -N7B -C8B 107.3(5) C1D -N1D -C2D 119.1(5) C8A -N9A -C9A 126.2(5) C2C -N3C -C4C 112.3(4) C4A -N9A -C9A 127.0(4) C2D -N3D -C4D 111.9(4) C4A -N9A -C8A 106.7(4) Pt2 -N7C -C8C 125.2(3) C4B -N9B -C8B 107.8(5) Pt2 -N7C -C5C 128.5(3) C8B -N9B -C9B 124.5(5) C5C -N7C -C8C 106.3(4) C4B -N9B -C9B 127.6(5) Pt2 -N7D -C8D 125.2(4) C6A -N6A -H6A1 118(5) Pt2 -N7D -C5D 128.4(3) C6B -N6B -H6B1 119.99 C5D -N7D -C8D 106.4(4) C6B -N6B -H6B2 119.98 C8C -N9C -C9C 125.5(4) H6B1 -N6B -H6B2 120.03 C4C -N9C -C9C 127.2(4) H11B -N11 -H11C 109.50 C4C -N9C -C8C 107.3(4) H11A -N11 -H11C 109.58 C8D -N9D -C9D 125.6(5) Pt1 -N11 -H11A 109.45 C4D -N9D -C9D 126.7(4) H11A -N11 -H11B 109.38 C4D -N9D -C8D 107.3(4) Pt1 -N11 -H11C 109.49 C6C -N6C -H6C1 124(5) Pt1 -N11 -H11B 109.44 C6D -N6D -H6D1 120.01 Pt1 -N12 -H12C 109.44 H6D1 -N6D -H6D2 120.05 H12A -N12 -H12B 109.55 C6D -N6D -H6D2 119.94 Pt1 -N12 -H12A 109.52 H21A -N21 -H21B 109.45 H12B -N12 -H12C 109.39 H21B -N21 -H21C 109.51 Pt1 -N12 -H12B 109.52 Pt2 -N21 -H21C 109.44 H12A -N12 -H12C 109.42 H21A -N21 -H21C 109.55 - 18 - Table S6 - Bond Angles (Degrees) (continued) for: 2100 Pt2 -N21 -H21B 109.46 N7A -C8A -N9A 112.5(5) Pt2 -N21 -H21A 109.43 N7B -C8B -N9B 110.3(6) H22B -N22 -H22C 109.34 N1A -C1A -H1A1 109.56 H22A -N22 -H22C 109.47 H1A2 -C1A -H1A3 109.39 H22A -N22 -H22B 109.42 N1A -C1A -H1A2 109.52 Pt2 -N22 -H22A 109.60 H1A1 -C1A -H1A2 109.44 Pt2 -N22 -H22B 109.54 H1A1 -C1A -H1A3 109.37 Pt2 -N22 -H22C 109.46 N1A -C1A -H1A3 109.56 N1A -C2A -N3A 126.0(5) H1B1 -C1B -H1B3 109.47 N1B -C2B -N3B 127.7(6) N1B -C1B -H1B2 109.52 N3A -C4A -C5A 127.0(5) N1B -C1B -H1B1 109.43 N9A -C4A -C5A 107.0(4) N1B -C1B -H1B3 109.41 N3A -C4A -N9A 126.0(5) H1B1 -C1B -H1B2 109.47 N9B -C4B -C5B 108.5(5) H1B2 -C1B -H1B3 109.53 N3B -C4B -C5B 125.2(6) N1A -C2A -H2A 117.08 N3B -C4B -N9B 126.3(6) N3A -C2A -H2A 116.96 C4A -C5A -C6A 118.3(4) N1B -C2B -H2B 116.22 N7A -C5A -C4A 108.9(4) N3B -C2B -H2B 116.13 N7A -C5A -C6A 132.9(5) N7A -C8A -H8A 123.78 N7B -C5B -C6B 132.1(5) N9A -C8A -H8A 123.70 C4B -C5B -C6B 121.9(5) N9B -C8B -H8B 124.75 N7B -C5B -C4B 106.0(5) N7B -C8B -H8B 124.92 N1A -C6A -C5A 114.3(5) N9A -C9A -H9A2 109.46 N6A -C6A -C5A 125.3(5) H9A1 -C9A -H9A3 109.44 N1A -C6A -N6A 120.5(5) H9A2 -C9A -H9A3 109.56 N1B -C6B -N6B 124.8(6) N9A -C9A -H9A1 109.41 N6B -C6B -C5B 124.1(6) N9A -C9A -H9A3 109.42 N1B -C6B -C5B 111.1(5) H9A1 -C9A -H9A2 109.53 - 19 - Table S6 - Bond Angles (Degrees) (continued) for: 2100 H9B1 -C9B -H9B3 109.45 H1C2 -C1C -H1C3 109.45 N9B -C9B -H9B1 109.62 H1C1 -C1C -H1C3 109.46 N9B -C9B -H9B2 109.44 N1C -C1C -H1C1 109.52 N9B -C9B -H9B3 109.50 N1C -C1C -H1C2 109.51 H9B1 -C9B -H9B2 109.51 N1C -C1C -H1C3 109.51 H9B2 -C9B -H9B3 109.32 H1C1 -C1C -H1C2 109.39 N1C -C2C -N3C 126.5(5) N1D -C1D -H1D3 109.56 N1D -C2D -N3D 127.2(5) H1D1 -C1D -H1D2 109.38 N9C -C4C -C5C 106.5(5) N1D -C1D -H1D2 109.40 N3C -C4C -N9C 127.2(5) N1D -C1D -H1D1 109.43 N3C -C4C -C5C 126.3(5) H1D2 -C1D -H1D3 109.58 N3D -C4D -N9D 126.2(5) H1D1 -C1D -H1D3 109.49 N3D -C4D -C5D 126.1(5) N1C -C2C -H2C 116.79 N9D -C4D -C5D 107.6(5) N3C -C2C -H2C 116.67 C4C -C5C -C6C 118.9(5) N3D -C2D -H2D 116.41 N7C -C5C -C4C 108.4(5) N1D -C2D -H2D 116.39 N7C -C5C -C6C 132.5(5) N7C -C8C -H8C 124.28 C4D -C5D -C6D 122.0(5) N9C -C8C -H8C 124.21 N7D -C5D -C6D 130.2(5) N7D -C8D -H8D 124.50 N7D -C5D -C4D 107.7(5) N9D -C8D -H8D 124.50 N1C -C6C -N6C 120.5(5) N9C -C9C -H9C3 109.38 N6C -C6C -C5C 125.5(5) H9C1 -C9C -H9C2 109.55 N1C -C6C -C5C 114.0(5) H9C1 -C9C -H9C3 109.51 N1D -C6D -N6D 125.0(5) N9C -C9C -H9C1 109.40 N6D -C6D -C5D 125.2(5) N9C -C9C -H9C2 109.42 N1D -C6D -C5D 109.9(4) H9C2 -C9C -H9C3 109.55 N7C -C8C -N9C 111.5(5) H9D1 -C9D -H9D3 109.46 N7D -C8D -N9D 111.0(5) H9D2 -C9D -H9D3 109.53 - 20 - Table S6 - Bond Angles (Degrees) (continued) for: 2100 N9D -C9D -H9D1 109.41 N9D -C9D -H9D3 109.44 N9D -C9D -H9D2 109.39 H9D1 -C9D -H9D2 109.60 - 21 - Table S7 - Torsion Angles (Degrees) for: 2100 N11 -Pt1 -N7A -C5A 107.6(5) N11 -Pt1 -N7A -C8A -71.9(5) N12 -Pt1 -N7A -C5A -74.1(4) N12 -Pt1 -N7A -C8A 106.4(5) N11 -Pt1 -N7B -C5B -114.4(5) N11 -Pt1 -N7B -C8B 72.0(6) N12 -Pt1 -N7B -C5B 67.3(5) N12 -Pt1 -N7B -C8B -106.3(6) N22 -Pt2 -N7D -C5D 98.3(4) N21 -Pt2 -N7D -C8D 97.1(4) N22 -Pt2 -N7C -C5C -89.5(4) N22 -Pt2 -N7C -C8C 87.5(4) N21 -Pt2 -N7D -C5D -82.6(4) N21 -Pt2 -N7C -C5C 91.3(4) N21 -Pt2 -N7C -C8C -91.7(4) N22 -Pt2 -N7D -C8D -82.1(4) C1A -N1A -C6A -C5A 179.1(5) C2A -N1A -C6A -C5A 2.8(7) C1A -N1A -C2A -N3A -178.8(5) C6A -N1A -C2A -N3A -2.5(9) C2A -N1A -C6A -N6A -176.8(5) C1A -N1A -C6A -N6A -0.6(8) C1B -N1B -C6B -C5B 176.4(6) C6B -N1B -C2B -N3B 0.1(10) C1B -N1B -C2B -N3B -178.2(7) C1B -N1B -C6B -N6B -3.1(10) C2B -N1B -C6B -N6B 178.6(6) C2B -N1B -C6B -C5B -1.8(8) - 22 - Table S7 - Torsion Angles (Degrees) (continued) for: 2100 C2A -N3A -C4A -N9A 179.0(5) C4A -N3A -C2A -N1A 0.8(8) C2A -N3A -C4A -C5A 0.3(8) C2B -N3B -C4B -C5B 0.3(9) C4B -N3B -C2B -N1B 0.8(9) C2B -N3B -C4B -N9B 178.9(6) C8A -N7A -C5A -C6A 178.3(6) C5A -N7A -C8A -N9A 0.0(6) Pt1 -N7A -C5A -C6A -1.3(9) Pt1 -N7A -C8A -N9A 179.6(3) C8A -N7A -C5A -C4A 0.2(6) Pt1 -N7A -C5A -C4A -179.4(4) C5B -N7B -C8B -N9B -1.0(8) Pt1 -N7B -C5B -C6B 6.7(9) Pt1 -N7B -C8B -N9B 173.6(4) C8B -N7B -C5B -C6B -178.6(7) Pt1 -N7B -C5B -C4B -173.6(4) C8B -N7B -C5B -C4B 1.1(7) C9A -N9A -C8A -N7A 178.9(5) C9A -N9A -C4A -C5A -178.8(5) C9A -N9A -C4A -N3A 2.2(9) C8A -N9A -C4A -C5A 0.3(6) C4A -N9A -C8A -N7A -0.2(6) C8A -N9A -C4A -N3A -178.7(5) C8B -N9B -C4B -N3B -178.7(6) C9B -N9B -C8B -N7B 177.4(6) C4B -N9B -C8B -N7B 0.5(7) C9B -N9B -C4B -C5B -176.6(5) - 23 - Table S7 - Torsion Angles (Degrees) (continued) for: 2100 C9B -N9B -C4B -N3B 4.6(10) C8B -N9B -C4B -C5B 0.2(7) C1C -N1C -C6C -C5C 175.2(5) C6C -N1C -C2C -N3C 2.4(7) C1C -N1C -C2C -N3C -176.1(5) C2C -N1C -C6C -C5C -3.3(6) C1C -N1C -C6C -N6C -3.2(7) C2C -N1C -C6C -N6C 178.3(4) C2D -N1D -C6D -N6D 176.5(5) C1D -N1D -C6D -C5D -179.4(4) C1D -N1D -C6D -N6D 0.3(7) C6D -N1D -C2D -N3D 2.4(9) C2D -N1D -C6D -C5D -3.3(7) C1D -N1D -C2D -N3D 178.6(6) C2C -N3C -C4C -C5C -4.4(7) C4C -N3C -C2C -N1C 1.5(7) C2C -N3C -C4C -N9C 174.9(5) C4D -N3D -C2D -N1D 0.5(8) C2D -N3D -C4D -C5D -2.3(7) C2D -N3D -C4D -N9D -178.6(5) Pt2 -N7C -C5C -C6C -7.8(8) C5C -N7C -C8C -N9C 0.1(5) C8C -N7C -C5C -C6C 174.7(5) Pt2 -N7C -C8C -N9C -177.5(3) C8C -N7C -C5C -C4C 0.5(5) Pt2 -N7C -C5C -C4C 177.9(3) C8D -N7D -C5D -C4D -1.3(5) C8D -N7D -C5D -C6D -178.1(5) - 24 - Table S7 - Torsion Angles (Degrees) (continued) for: 2100 C5D -N7D -C8D -N9D 1.2(5) Pt2 -N7D -C5D -C6D 1.6(7) Pt2 -N7D -C8D -N9D -178.5(3) Pt2 -N7D -C5D -C4D 178.4(3) C8C -N9C -C4C -C5C 0.8(5) C4C -N9C -C8C -N7C -0.6(5) C9C -N9C -C4C -C5C 179.3(5) C9C -N9C -C4C -N3C -0.1(8) C9C -N9C -C8C -N7C -179.1(5) C8C -N9C -C4C -N3C -178.6(5) C4D -N9D -C8D -N7D -0.7(5) C8D -N9D -C4D -C5D -0.2(5) C8D -N9D -C4D -N3D 176.7(4) C9D -N9D -C4D -N3D -9.1(8) C9D -N9D -C4D -C5D 174.0(5) C9D -N9D -C8D -N7D -174.9(5) N3A -C4A -C5A -C6A 0.2(9) N9A -C4A -C5A -N7A -0.3(6) N9A -C4A -C5A -C6A -178.7(5) N3A -C4A -C5A -N7A 178.6(5) N3B -C4B -C5B -C6B -2.2(10) N9B -C4B -C5B -C6B 178.9(5) N9B -C4B -C5B -N7B -0.7(6) N3B -C4B -C5B -N7B 178.1(6) N7A -C5A -C6A -N1A -179.7(5) C4A -C5A -C6A -N1A -1.7(7) C4A -C5A -C6A -N6A 177.9(6) N7A -C5A -C6A -N6A -0.1(10) - 25 - Table S7 - Torsion Angles (Degrees) (continued) for: 2100 C4B -C5B -C6B -N6B -177.7(6) N7B -C5B -C6B -N6B 1.9(11) C4B -C5B -C6B -N1B 2.8(8) N7B -C5B -C6B -N1B -177.6(6) N9C -C4C -C5C -N7C -0.8(5) N3C -C4C -C5C -N7C 178.6(4) N9C -C4C -C5C -C6C -176.0(4) N3C -C4C -C5C -C6C 3.5(7) N9D -C4D -C5D -C6D 178.1(4) N9D -C4D -C5D -N7D 0.9(5) N3D -C4D -C5D -N7D -176.0(4) N3D -C4D -C5D -C6D 1.2(7) N7C -C5C -C6C -N6C 5.2(8) N7C -C5C -C6C -N1C -173.1(5) C4C -C5C -C6C -N1C 0.7(6) C4C -C5C -C6C -N6C 179.0(4) N7D -C5D -C6D -N1D 178.1(5) C4D -C5D -C6D -N6D -178.1(5) N7D -C5D -C6D -N6D -1.7(8) C4D -C5D -C6D -N1D 1.6(6) - 26 - Table S8 - Contact Distances(Angstrom) for: 2100 Pt1 .Cl30 4.0480(18) O2W .N1A 3.090(8) Pt1 .O32 4.003(4) O2W .O2W_a 2.843(14) Pt1 .O34 3.403(7) O2W .C5A 3.287(9) Pt1 .N6A 3.422(5) O2W .N6A_o 3.207(8) Pt1 .N6B 3.286(6) O2W .C6A 2.966(9) Pt1 .O2W_a 3.704(6) O2W .N11_o 3.046(8) Pt2 .O3W 3.711(14) O2W .Pt1_o 3.704(6) Pt2 .N6D 3.315(4) O3W .C8D 3.363(15) Pt2 .O23_s 3.590(4) O3W .N22 3.020(15) Pt2 .Cl20_s 4.2311(17) O3W .O33_x 2.481(17) Pt2 .O21_s 3.890(4) O3W .O23_s 2.997(16) Pt2 .N6C 3.380(6) O3W .O53 2.729(18) Pt1 .H6B1 2.5552 O3W .Pt2 3.711(14) Pt2 .H6D2 2.5929 O11 .C1B_u 3.337(8) Cl30 .Pt1 4.0480(18) O11 .N22 2.985(7) Cl40 .C6C 3.642(5) O12 .C1B_u 3.409(9) Cl40 .C8A 3.639(6) O13 .C4D 3.251(6) Cl50 .C8C 3.579(5) O14 .C8D 3.215(6) Cl10 .H1B1_u 2.9816 O21 .C5D 3.034(6) Cl10 .H22B 2.9540 O21 .C4D 3.314(6) Cl20 .H21B 3.1415 O21 .C6D 3.326(6) Cl20 .H12B 3.1297 O21 .N21 3.127(7) Cl30 .H8B 2.9247 O22 .C6D 3.319(6) Cl40 .H12A 3.0688 O22 .C1D 3.337(8) O1W .O41 3.060(6) O22 .C4B 3.230(7) O1W .C8C 3.000(6) O22 .N1D 3.133(6) O1W .N21 3.147(7) O23 .C9B 3.333(9) O2W .O61 2.827(9) O23 .O3W_m 2.997(16) - 27 - Table S8 - Contact Distances(Angstrom) (continued) for: 2100 O24 .N12 3.018(6) O51 .N9C 3.081(6) O24 .C8B 3.219(9) O52 .C9C 3.277(9) O32 .Pt1 4.003(4) O52 .C8C 3.215(8) O32 .O13_h 3.016(7) O53 .N22 3.142(9) O32 .C8B 3.266(8) O53 .O3W 2.729(18) O33 .O3W_m 2.481(18) O54 .N6A_u 3.221(12) O33 .C8B 3.254(10) O54 .N12_u 3.029(8) O34 .Pt1 3.403(7) O61 .O2W 2.827(9) O34 .C8A 3.076(9) O61 .C8A 3.371(8) O41 .O1W 3.060(6) O61 .N9A 3.091(7) O41 .C5C 3.244(6) O61 .C4A 3.156(7) O41 .C2C 3.379(6) O61 .N3B_q 3.258(8) O41 .N3C 3.195(6) O63 .C8A 3.317(8) O41 .C4C 3.015(6) O63 .C9A 3.395(8) O42 .N9A 3.146(6) O64 .C1A_o 3.193(8) O42 .C1C 3.146(8) O64 .N11 3.179(8) O42 .N1C 3.082(6) O1W .H21C 2.5622 O42 .C5A 3.346(7) O2W .H11A_o 2.2301 O42 .C8A 3.368(8) O3W .H22A 2.2341 O42 .C4A 3.125(7) O3W .H8D 2.6799 O42 .C2C 3.396(6) O11 .H1B1_u 2.8218 O43 .C8A 2.909(7) O11 .H22B 2.1131 O43 .N9A 3.229(6) O12 .H1B1_u 2.4664 O44 .N21 3.128(8) O14 .H22B 2.7142 O44 .N12 3.001(7) O21 .H21B 2.2410 O44 .C6C 3.218(8) O22 .H1D2 2.7467 O51 .N6A_u 3.007(7) O22 .H9A1_e 2.8001 O51 .C8C 3.068(6) O23 .H9B2 2.7647 - 28 - Table S8 - Contact Distances(Angstrom) (continued) for: 2100 O24 .H12B 2.1587 N1D .O22 3.133(6) O32 .H8B 2.4302 N3B .O61_d 3.258(8) O32 .H11B 2.6266 N3C .C1A_u 3.162(8) O33 .H8B 2.4621 N3C .O41 3.195(6) O34 .H8A 2.2490 N3D .O1W_v 3.193(6) O41 .H9D2_c 2.7751 N6A .O51_g 3.007(7) O42 .H1C1 2.6767 N6A .O2W_a 3.207(8) O43 .H8A 2.7492 N6A .O54_g 3.221(12) O44 .H12A 2.1706 N6A .Pt1 3.422(5) O44 .H21A 2.2400 N6A .N7A 3.113(7) O51 .H1A2_u 2.7528 N6A .N6B 2.856(8) O51 .H22C 2.9126 N6B .N7B 3.055(8) O51 .H6A1_u 2.41(6) N6B .N6A 2.856(8) O52 .H8C 2.8387 N6B .Pt1 3.286(6) O52 .H9C2 2.4811 N6C .O54_g 3.176(10) O53 .H22A 2.4115 N6C .N7C 3.101(7) O54 .H12C_u 2.2060 N6C .N6D 2.966(7) O62 .H1B2_o 2.6409 N6C .Pt2 3.380(6) O62 .H6B2_o 2.7403 N6D .Pt2 3.315(4) O63 .H9B1_q 2.8005 N6D .N6C 2.966(7) O63 .H9A2 2.6949 N6D .N7D 3.059(6) O64 .H11C 2.5302 N7A .N9A 2.229(6) O64 .H6A1_o 2.65(6) N7A .N11 2.862(7) O64 .H1A3_o 2.4254 N7A .N12 2.925(6) N1A .O31_b 3.185(6) N7A .N6A 3.113(7) N1A .O2W 3.090(8) N7B .N9B 2.207(7) N1C .O42 3.082(6) N7B .N12 2.824(7) N1C .O64_t 3.266(6) N7B .N6B 3.055(8) - 29 - Table S8 - Contact Distances(Angstrom) (continued) for: 2100 N7B .N11 2.875(7) N12 .N7B 2.824(7) N7C .N6C 3.101(7) N12 .C5B 3.366(7) N7C .N22 2.843(6) N12 .O44 3.001(7) N7C .N21 2.845(6) N12 .O24 3.018(6) N7C .N9C 2.207(6) N21 .N7D 2.900(6) N7D .N22 2.855(6) N21 .O21 3.127(7) N7D .N6D 3.059(6) N21 .O1W 3.147(7) N7D .N21 2.900(6) N21 .N7C 2.845(6) N7D .N9D 2.200(6) N21 .O44 3.128(8) N9A .N7A 2.229(6) N21 .O21_s 2.980(7) N9A .O43 3.229(6) N22 .O53 3.142(9) N9A .O42 3.146(6) N22 .N7D 2.855(6) N9A .O61 3.091(7) N22 .O62_t 3.209(7) N9B .O11_h 3.032(6) N22 .O3W 3.020(15) N9B .N7B 2.207(7) N22 .N7C 2.843(6) N9C .N7C 2.207(6) N22 .O11 2.985(7) N9C .O51 3.081(6) N3A .H2D_c 2.8466 N9D .N7D 2.200(6) N3A .H1D1_c 2.8494 N11 .N7B 2.875(7) N3A .H9A1 2.7049 N11 .N7A 2.862(7) N3B .H9A1_e 2.8555 N11 .O2W_a 3.046(8) N3B .H9B1 2.6910 N11 .C8A 3.427(8) N3B .H1B2_f 2.8307 N11 .O64 3.179(8) N3C .H9D3_c 2.9302 N11 .O12_h 3.045(7) N3C .H9C3 2.7613 N11 .O13_h 3.154(6) N3D .H9D2 2.7243 N11 .C8B 3.446(9) N6A .H1A2 2.6415 N12 .N7A 2.925(6) N6A .H1A3 2.7867 N12 .O54_g 3.029(8) N6A .H6B2 2.8301 - 30 - Table S8 - Contact Distances(Angstrom) (continued) for: 2100 N6A .H6B1 2.2741 C1C .Cl30_b 3.603(7) N6B .H12C 2.7872 C1C .O31_b 3.291(8) N6B .H1B2 2.7693 C1D .O53_g 3.200(10) N6B .H1B3 2.8800 C1D .O22 3.337(8) N6C .H1C3 2.7747 C2A .O12_j 3.185(7) N6C .H6D2 2.3293 C2A .O31_b 2.897(8) N6C .H1C1 2.6734 C2C .O64_t 3.188(7) N6D .H1D2 2.8066 C2C .O41 3.379(6) N6D .H1D3 2.8060 C2C .O13_w 3.300(7) N7A .H11C 2.6817 C2C .O42 3.396(6) N7A .H12A 2.7565 C4A .O61 3.156(7) N7B .H6B1 2.7853 C4A .O42 3.125(7) N7B .H11B 2.7248 C4B .O22 3.230(7) N7B .H12B 2.6660 C4C .O41 3.015(6) N7C .H22C 2.6983 C4D .O21 3.314(6) N7C .H21A 2.7670 C4D .O13 3.251(6) N7D .H22B 2.6860 C5A .O42 3.346(7) N7D .H6D2 2.8039 C5A .O2W 3.287(9) N7D .H21B 2.6954 C5C .O41 3.244(6) N12 .H6B1 2.8472 C5D .O21 3.034(6) C1A .O64_i 3.193(8) C6A .O2W 2.966(9) C1A .O31_b 3.076(8) C6C .O63_t 3.384(6) C1A .O12_j 3.394(8) C6C .O44 3.218(8) C1A .N3C_k 3.162(8) C6C .Cl40 3.642(5) C1B .O12_l 3.409(9) C6D .O21 3.326(6) C1B .O11_l 3.337(8) C6D .O22 3.319(6) C1C .O63_t 3.358(8) C8A .O61 3.371(8) C1C .O42 3.146(8) C8A .Cl40 3.639(6) - 31 - Table S8 - Contact Distances(Angstrom) (continued) for: 2100 C8A .O42 3.368(8) C1A .H6A1 2.39(7) C8A .O43 2.909(7) C1B .H6B2 2.5393 C8A .O34 3.076(9) C1C .H6C1 2.50(7) C8A .O63 3.317(8) C1D .H6D1 2.5346 C8B .O11_h 3.279(8) C2B .H1B2_f 3.0576 C8B .O33 3.254(10) C8A .H11C 2.9296 C8B .O32 3.266(8) C8B .H11B 2.9708 C8B .O24 3.219(9) C9C .H9D3_c 2.9283 C8C .O23_s 3.315(7) C9C .H1A2_u 3.0657 C8C .Cl50 3.579(5) H6C1 .H1C1 2.3155 C8C .O51 3.068(6) H6C1 .C1C 2.50(7) C8C .O52 3.215(8) H6C1 .O52_g 2.72(6) C8C .O1W 3.000(6) H6C1 .H6D2 2.5387 C8D .O33_x 3.329(9) H6C1 .H1C3 2.3775 C8D .O3W 3.363(15) H6C1 .O54_g 2.56(6) C8D .O14 3.215(6) H6A1 .O64_i 2.65(6) C8D .O24_s 3.333(7) H6A1 .C1A 2.39(7) C9A .O63 3.395(8) H6A1 .H1A3 2.3329 C9B .O3W_m 3.324(16) H6A1 .H1A2 2.1232 C9B .O23 3.333(9) H6A1 .O51_g 2.41(6) C9B .O11_h 3.166(9) H2A .O31_b 2.4872 C9B .O52_n 3.334(9) H2A .H1A1 2.2184 C9C .C9D_c 3.558(9) H2A .O12_j 2.7510 C9C .O34_y 3.042(10) H2A .O14_j 2.6580 C9C .O43_z 3.251(8) H2B .H1B1 2.1958 C9C .O52 3.277(9) H2C .O13_w 2.5651 C9D .O1W_v 3.373(8) H2C .H1C2 2.2114 C1A .H9C3_k 2.9929 H2C .O32_b 2.8405 - 32 - Table S8 - Contact Distances(Angstrom) (continued) for: 2100 H2D .N3A_e 2.8466 H8A .O34 2.2490 H2D .H1D1 2.2012 H8A .O43 2.7492 H1A1 .Cl10_j 3.0840 H8B .Cl30 2.9247 H1A1 .O14_j 2.6750 H8B .O33 2.4621 H1A1 .O31_b 2.5268 H8B .O32 2.4302 H1A1 .H2A 2.2184 H8C .O23_s 2.4906 H1A2 .N6A 2.6415 H8C .O52 2.8387 H1A2 .O51_g 2.7528 H8D .O33_x 2.6709 H1A2 .C9C_k 3.0657 H8D .O24_s 2.5401 H1A2 .H6A1 2.1232 H8D .O3W 2.6799 H1A2 .H9C3_k 2.4369 H9A2 .O63 2.6949 H1A3 .H11A_o 2.5052 H9A3 .O1W_r 2.7534 H1A3 .H6A1 2.3329 H1B1 .H2B 2.1958 H1A3 .O64_i 2.4254 H1B1 .O12_l 2.4664 H1A3 .N6A 2.7867 H1B1 .O11_l 2.8218 H6B1 .Pt1 2.5552 H1B1 .Cl10_l 2.9816 H6B1 .N7B 2.7853 H11A .O2W_a 2.2301 H6B1 .N12 2.8472 H11A .O12_h 2.6387 H6B1 .H12C 2.3829 H11A .H1A3_o 2.5052 H6B1 .N6A 2.2741 H11B .C8B 2.9708 H6B2 .H1B2 2.2978 H11B .O32 2.6266 H6B2 .H1B3 2.4637 H11B .O13_h 2.3508 H6B2 .O62_i 2.7403 H11B .Cl10_h 3.0291 H6B2 .N6A 2.8301 H11B .O12_h 2.6777 H6B2 .C1B 2.5393 H11C .O64 2.5302 H9A1 .O22_p 2.8001 H11C .C8A 2.9296 H9A1 .N3B_q 2.8555 H1B2 .N6B 2.7693 H9A1 .N3A 2.7049 H1B2 .C2B_f 3.0576 - 33 - Table S8 - Contact Distances(Angstrom) (continued) for: 2100 H1B2 .N3B_f 2.8307 H9C3 .N3C 2.7613 H1B2 .O62_i 2.6409 H9C3 .H1A2_u 2.4369 H1B2 .H6B2 2.2978 H9C3 .H9D3_c 2.3874 H12A .O44 2.1706 H1C1 .O42 2.6767 H12A .Cl40 3.0688 H1C1 .N6C 2.6734 H12B .Cl20 3.1297 H1C1 .H6C1 2.3155 H12B .O24 2.1587 H1C2 .H2C 2.2114 H12C .H6B1 2.3829 H1C2 .O34_b 2.9188 H12C .N6B 2.7872 H1C2 .Cl30_b 2.7913 H12C .O54_g 2.2060 H1C2 .O31_b 2.5613 H1B3 .H6B2 2.4637 H1C2 .O32_b 2.5428 H1B3 .N6B 2.8800 H1C3 .O63_t 2.6122 H6D1 .H1D3 2.3611 H1C3 .N6C 2.7747 H6D1 .Cl50_g 3.1031 H1C3 .H6C1 2.3775 H6D1 .O53_g 2.7664 H21A .O44 2.2400 H6D1 .C1D 2.5346 H21B .Cl20 3.1415 H6D1 .H1D2 2.3643 H21B .O21 2.2410 H6D1 .O54_g 2.5633 H21C .O1W 2.5622 H6D2 .H6C1 2.5387 H21C .O21_s 2.2090 H6D2 .Pt2 2.5929 H22A .O3W 2.2341 H6D2 .N6C 2.3293 H22A .O53 2.4115 H6D2 .N7D 2.8039 H22B .Cl10 2.9540 H9C1 .O43_z 2.2937 H22B .O11 2.1131 H9C1 .O34_y 2.8775 H22B .O14 2.7142 H9C2 .O52 2.4811 H22C .O62_t 2.3632 H9C3 .C1A_u 2.9929 H22C .O51 2.9126 H9C3 .O34_y 2.7532 H9D2 .N3D 2.7243 H9C3 .O31_y 2.7069 H9D2 .O1W_v 2.7706 - 34 - Table S8 - Contact Distances(Angstrom) (continued) for: 2100 H9B1 .O63_d 2.8005 H1D1 .H2D 2.2012 H9B1 .N3B 2.6910 H1D2 .O22 2.7467 H9B2 .O23 2.7647 H1D2 .N6D 2.8066 H9B2 .O3W_m 2.4635 H1D2 .H6D1 2.3643 H9B2 .O52_n 2.8758 H1D3 .O53_g 2.5414 H9B3 .O11_h 2.5143 H1D3 .H6D1 2.3611 H1D1 .N3A_e 2.8494 H1D3 .N6D 2.8060 - 35 - Table S9 - Hydrogen Bonds (Angstrom, Deg) for: 2100 N6C -- H6C1 .. O54 0.74(6) 2.56(6) 3.176(10) 141(6) 4_554 N6A -- H6A1 .. O51 0.83(6) 2.41(6) 3.007(7) 129(5) 4_554 N6B -- H6B1 .. N6A 0.8600 2.2700 2.856(8) 125.00 . N11 -- H11A .. O2W 0.8900 2.2300 3.046(8) 152.00 3_565 N11 -- H11B .. O13 0.8900 2.3500 3.154(6) 150.00 2_655 N11 -- H11C .. O64 0.8900 2.5300 3.179(8) 130.00 . N12 -- H12A .. O44 0.8900 2.1700 3.001(7) 155.00 . N12 -- H12B .. O24 0.8900 2.1600 3.018(6) 162.00 . N12 -- H12C .. O54 0.8900 2.2100 3.029(8) 153.00 4_554 N6D -- H6D1 .. O54 0.8600 2.5600 3.293(13) 143.00 4_554 N6D -- H6D2 .. N6C 0.8600 2.3300 2.966(7) 131.00 . N21 -- H21A .. O44 0.8900 2.2400 3.128(8) 175.00 . N21 -- H21B .. O21 0.8900 2.2400 3.127(7) 173.00 . N21 -- H21C .. O1W 0.8900 2.5600 3.147(7) 124.00 . N21 -- H21C .. O21 0.8900 2.2100 2.980(7) 145.00 3_666 N22 -- H22A .. O3W 0.8900 2.2300 3.020(15) 147.00 . N22 -- H22A .. O53 0.8900 2.4100 3.142(9) 140.00 . N22 -- H22B .. O11 0.8900 2.1100 2.985(7) 166.00 . N22 -- H22C .. O62 0.8900 2.3600 3.209(7) 159.00 2_545 C2A -- H2A .. O31 0.9300 2.4900 2.897(8) 107.00 2_545 C2C -- H2C .. O13 0.9300 2.5700 3.300(7) 136.00 1_455 C1A -- H1A1 .. O31 0.9600 2.5300 3.076(8) 116.00 2_545 C1A -- H1A3 .. O64 0.9600 2.4300 3.193(8) 137.00 3_565 C8A -- H8A .. O34 0.9300 2.2500 3.076(9) 148.00 . C8B -- H8B .. O32 0.9300 2.4300 3.266(8) 150.00 . C8B -- H8B .. O33 0.9300 2.4600 3.254(10) 143.00 . C8C -- H8C .. O23 0.9300 2.4900 3.315(7) 148.00 3_666 C8D -- H8D .. O24 0.9300 2.5400 3.333(7) 143.00 3_666 C1B -- H1B1 .. O12 0.9600 2.4700 3.409(9) 167.00 4_554 C9C -- H9C1 .. O43 0.9600 2.2900 3.251(8) 176.00 3_566 C9C -- H9C2 .. O52 0.9600 2.4800 3.277(9) 140.00 . C1C -- H1C2 .. O31 0.9600 2.5600 3.291(8) 133.00 2_545 C1C -- H1C2 .. O32 0.9600 2.5400 3.447(8) 157.00 2_545 C9B -- H9B2 .. O3W 0.9600 2.4600 3.324(16) 149.00 3_666 C9B -- H9B3 .. O11 0.9600 2.5100 3.166(9) 125.00 2_655 C1D -- H1D3 .. O53 0.9600 2.5400 3.200(10) 126.00 4_554 - 36 - Translation of Symmetry Code to Equiv.Pos a =[ 3565.00 ] = -x,1-y,-z b =[ 2545.00 ] = -x,-1/2+y,1/2-z c =[ 1455.00 ] = -1+x,y,z d =[ 1655.00 ] = 1+x,y,z e =[ 1655.00 ] = 1+x,y,z f =[ 3665.00 ] = 1-x,1-y,-z g =[ 4554.00 ] = x,1/2-y,-1/2+z h =[ 2655.00 ] = 1-x,1/2+y,1/2-z j =[ 4454.00 ] = -1+x,1/2-y,-1/2+z m =[ 3666.00 ] = 1-x,1-y,1-z p =[ 1455.00 ] = -1+x,y,z q =[ 1455.00 ] = -1+x,y,z r =[ 3566.00 ] = -x,1-y,1-z u =[ 4555.00 ] = x,1/2-y,1/2+z w =[ 1455.00 ] = -1+x,y,z y =[ 3566.00 ] = -x,1-y,1-z z =[ 3566.00 ] = -x,1-y,1-z * =[ 1655.00 ] = 1+x,y,z * =[ 1655.00 ] = 1+x,y,z * =[ 2645.00 ] = 1-x,-1/2+y,1/2-z * =[ 4655.00 ] = 1+x,1/2-y,1/2+z * =[ 2645.00 ] = 1-x,-1/2+y,1/2-z * =[ 2555.00 ] = -x,1/2+y,1/2-z * =[ 2555.00 ] = -x,1/2+y,1/2-z * =[ 4555.00 ] = x,1/2-y,1/2+z