Supplementary Information (ESI) for Dalton Transactions This journal is (C) The Royal Society of Chemistry 2001 Table S1 Atom fractional cell coordinates and isotropic displacement parameters (Ueq) for non-hydrogen atoms and U for H atoms in Cu(glygly)(OH2)2.H2O. The first two lines for each atom are for the spherical atom 293 and 10 K results, the third is for the multipole and the fourth for the valence orbital refinement of the 10 K data1,2. Atom x/a y/b z/c Ueq/U (Å2) CuA 0.87799(2) 0.18365(4) 0.53882(2) 0.0237(2) 0.878777(4) 0.17967(1) 0.539020(4) 0.00453(2) 0.878785(8) 0.17974(2) 0.53898(1) 0.00499(2) 0.87877(1) 0.17965(1) 0.53902(1) 0.00429(4) O1A 0.9890(1) 0.1331(3) 0.6291(1) 0.030(1) 0.99085(3) 0.13055(6) 0.63043(3) 0.0071(1) 0.99087(2) 0.13055(6) 0.63043(3) 0.0075(1) 0.99076(3) 0.13041(7) 0.63035(3) 0.0068(1) O2A 1.1401(1) 0.1499(3) 0.6575(1) 0.038(1) 1.14397(3) 0.15181(7) 0.66016(3) 0.0080(1) 1.14398(2) 0.15180(6) 0.66019(2) 0.0085(1) 1.14399(3) 0.15183(6) 0.66020(3) 0.0077(1) O3A 0.9896(1) 0.3728(3) 0.3471(1) 0.031(1) 0.99288(3) 0.37182(6) 0.34729(3) 0.0072(1) 0.99289(2) 0.37185(5) 0.34731(2) 0.0076(1) 0.99291(3) 0.37189(6) 0.34729(3) 0.0069(1) O4A 0.8009(2) 0.0365(3) 0.5962(1) 0.032(1) 0.80148(3) 0.02864(6) 0.59605(3) 0.0075(1) 0.80144(2) 0.02863(5) 0.59609(2) 0.0079(1) 0.80149(3) 0.02869(7) 0.59616(3) 0.0073(1) O5A 0.8445(2) 0.4398(3) 0.6066(1) 0.032(1) 0.84471(3) 0.43421(6) 0.60641(3) 0.0081(1) 0.84474(3) 0.43434(7) 0.60636(3) 0.0079(2) 0.84471(2) 0.43429(5) 0.60638(2) 0.0085(1) O6A 0.8957(2) -0.1564(3) 0.7339(2) 0.039(1) 0.89770(3) -0.15447(7) 0.73710(3) 0.0091(2) 0.89770(3) -0.15447(7) 0.73710(3) 0.0091(2) 0.89777(4) -0.15474(8) 0.73709(4) 0.0090(1) N1A 0.9657(1) 0.2579(3) 0.4746(1) 0.024(1) 0.96769(3) 0.25653(7) 0.47543(3) 0.0062(1) 0.96773(2) 0.25661(6) 0.47541(2) 0.0066(1) 0.96768(3) 0.25652(6) 0.47541(3) 0.0057(1) N2A 0.7902(2) 0.2114(4) 0.4231(2) 0.036(2) 0.79136(3) 0.20076(7) 0.42152(3) 0.0072(1) 0.79132(2) 0.20073(6) 0.42151(2) 0.0076(1) 0.79136(3) 0.20064(7) 0.42150(3) 0.0067(1) C1A 1.0640(2) 0.1736(4) 0.6089(2) 0.025(1) 1.06678(3) 0.17316(7) 0.61064(3) 0.0058(2) 1.06678(3) 0.17319(6) 0.61062(2) 0.0065(1) 1.06676(3) 0.17321(6) 0.61062(3) 0.0051(1) C2A 1.0601(2) 0.2537(4) 0.5194(2) 0.024(1) 1.06283(3) 0.25570(6) 0.52114(3) 0.0069(2) 1.06281(3) 0.25571(7) 0.52110(3) 0.0062(1) 1.06288(3) 0.25572(7) 0.52113(3) 0.0055(1) C3A 0.9387(2) 0.3108(3) 0.3950(2) 0.023(1) 0.94106(3) 0.30857(7) 0.39513(3) 0.0056(2) 0.94104(3) 0.30858(6) 0.39515(2) 0.0062(1) 0.94108(3) 0.30864(6) 0.39514(3) 0.0049(1) C4A 0.8364(2) 0.2997(5) 0.3611(2) 0.032(2) 0.83782(4) 0.29344(8) 0.35940(4) 0.0074(2) 0.83782(4) 0.29341(7) 0.35941(3) 0.0081(1) 0.83778(3) 0.29347(7) 0.35940(3) 0.0067(1) H1A 0.777(3) 0.095(6) 0.408(3) 0.06(1) 0.780(1) 0.088(2) 0.404(1) 0.018(4) 0.7791(-) 0.0705(-) 0.4050(-) 0.009(-) 0.7792(9) 0.091(2) 0.4023(9) 0.006(-) H2A 0.742(3) 0.268(5) 0.429(2) 0.05(1) 0.738(1) 0.248(3) 0.424(1) 0.025(4) 0.7332(-) 0.2707(-) 0.4225(-) 0.009(-) 0.737(1) 0.253(2) 0.4197(9) 0.006(-) H3A 1.097(2) 0.182(4) 0.491(2) 0.032(8) 1.102(1) 0.191(2) 0.492(1) 0.010(3) 1.1068(-) 0.1752(-) 0.4886(-) 0.007(-) 1.1029(8) 0.194(1) 0.4924(7) 0.005(-) H4A 1.086(2) 0.366(4) 0.524(2) 0.019(7) 1.089(1) 0.375(2) 0.5279(9) 0.010(3) 1.0929(-) 0.3897(-) 0.5313(-) 0.007(-) 1.0898(7) 0.375(2) 0.5283(7) 0.005(-) H5A 0.830(2) 0.238(5) 0.315(2) 0.04(1) 0.829(1) 0.231(2) 0.306(1) 0.014(3) 0.8306(-) 0.2192(-) 0.2987(-) 0.009(-) 0.8277(8) 0.232(2) 0.3049(9) 0.006(-) H6A 0.814(2) 0.414(4) 0.350(2) 0.029(8) 0.813(1) 0.412(2) 0.3500(9) 0.012(3) 0.8097(-) 0.4291(-) 0.3505(-) 0.009(-) 0.8119(7) 0.412(2) 0.3488(6) 0.006(-) H7A 0.830(3) -0.022(6) 0.640(3) 0.06(1) 0.827(1) -0.029(3) 0.640(1) 0.025(4) 0.8308(-) -0.0336(-) 0.6480(-) 0.009(-) 0.828(1) -0.022(2) 0.642(1) 0.007(-) H8A 0.758(3) 0.066(5) 0.600(2) 0.05(1) 0.751(1) 0.070(3) 0.603(1) 0.025(4) 0.7435(-) 0.0791(-) 0.6017(-) 0.009(-) 0.753(1) 0.067(2) 0.604(1) 0.007(-) H9A 0.802(3) 0.490(5) 0.587(2) 0.05(1) 0.797(1) 0.487(3) 0.587(1) 0.034(5) 0.7881(-) 0.4908(-) 0.5782(-) 0.010(-) 0.797(1) 0.494(2) 0.583(1) 0.007(-) H10A 0.887(2) 0.504(5) 0.616(2) 0.04(1) 0.886(1) 0.503(3) 0.611(1) 0.025(4) 0.8966(-) 0.5143(-) 0.6167(-) 0.010(-) 0.889(1) 0.507(2) 0.612(1) 0.007(-) H11A 0.937(3) -0.215(6) 0.713(3) 0.07(1) 0.935(2) -0.216(3) 0.715(1) 0.038(5) 0.9428(-) -0.2197(-) 0.7138(-) 0.011(-) 0.932(1) -0.206(3) 0.720(1) 0.009(-) H12A 0.885(3) -0.206(5) 0.771(2) 0.04(1) 0.882(1) -0.213(3) 0.780(1) 0.028(5) 0.8824(-) -0.2213(-) 0.7842(-) 0.011(-) 0.885(1) -0.216(3) 0.775(1) 0.009(-) CuB 1.02132(2) 0.31404(4) 0.87109(2) 0.0248(2) 1.021940(5) 0.31565(1) 0.870083(4) 0.00457(2) 1.02191(1) 0.31567(1) 0.870064(8) 0.00503(2) 1.02195(1) 0.31565(1) 0.87009(1) 0.00432(4) O1B 1.1132(1) 0.3616(3) 0.9779(1) 0.030(1) 1.11422(3) 0.36689(6) 0.97759(3) 0.0070(1) 1.11424(3) 0.36696(7) 0.97758(3) 0.0067(1) 1.11424(3) 0.36696(7) 0.97758(3) 0.0067(1) O2B 1.1414(1) 0.3300(3) 1.1205(1) 0.035(1) 1.14322(3) 0.33235(7) 1.12101(3) 0.0081(1) 1.14323(2) 0.33230(6) 1.12100(2) 0.0084(2) 1.14324(3) 0.33232(6) 1.12100(3) 0.0077(1) O3B 0.8109(1) 0.1271(3) 0.9655(1) 0.035(1) 0.80984(3) 0.12355(7) 0.96470(3) 0.0080(1) 0.80982(2) 0.12358(6) 0.96470(3) 0.0084(1) 0.80982(3) 0.12354(6) 0.96470(3) 0.0077(1) O4B 1.0839(2) 0.4724(3) 0.8036(2) 0.033(1) 1.08527(3) 0.47497(6) 0.80213(3) 0.0077(1) 1.08529(2) 0.47511(5) 0.80208(2) 0.0081(1) 1.08530(3) 0.47510(7) 0.80214(3) 0.0075(1) O5B 1.1134(2) 0.0887(4) 0.8284(2) 0.040(1) 1.11762(3) 0.09521(7) 0.83044(3) 0.0088(2) 1.11759(4) 0.09500(7) 0.83038(3) 0.0086(2) 1.11759(4) 0.09500(7) 0.83038(3) 0.0086(2) O6B 1.1949(2) 0.7370(3) 0.8775(2) 0.038(1) 1.19274(3) 0.74494(7) 0.87723(3) 0.0085(1) 1.19276(2) 0.74505(5) 0.87724(2) 0.0089(1) 1.19281(4) 0.74501(7) 0.87732(3) 0.0083(1) N1B 0.9516(2) 0.2269(3) 0.9499(1) 0.025(1) 0.95183(3) 0.22758(7) 0.94909(3) 0.0063(1) 0.95181(2) 0.22762(6) 0.94913(2) 0.0067(1) 0.95182(3) 0.22760(7) 0.94910(3) 0.0057(1) N2B 0.9114(2) 0.2421(4) 0.7815(2) 0.029(1) 0.91155(3) 0.23853(7) 0.77993(3) 0.0068(1) 0.91154(2) 0.23840(6) 0.77991(2) 0.0072(1) 0.91155(3) 0.23843(7) 0.77988(3) 0.0063(1) C1B 1.0905(2) 0.3120(3) 1.0474(2) 0.024(1) 1.09154(4) 0.31526(7) 1.04727(3) 0.0059(2) 1.09151(3) 0.31538(6) 1.04725(2) 0.0065(1) 1.09158(3) 0.31528(7) 1.04725(3) 0.0051(1) C2B 0.9963(2) 0.2306(4) 1.0405(2) 0.024(1) 0.99646(4) 0.23111(8) 1.03989(3) 0.0064(2) 0.99648(3) 0.23116(7) 1.03988(3) 0.0070(1) 0.99644(3) 0.23110(7) 1.03992(3) 0.0057(1) C3B 0.8667(2) 0.1816(3) 0.9214(2) 0.024(1) 0.86590(3) 0.17956(7) 0.92019(3) 0.0059(2) 0.86587(3) 0.17953(6) 0.92015(2) 0.0065(1) 0.86586(3) 0.17954(6) 0.92019(3) 0.0052(1) C4B 0.8355(2) 0.1981(5) 0.8238(2) 0.030(2) 0.83397(4) 0.19807(8) 0.82228(3) 0.0072(2) 0.83396(3) 0.19811(7) 0.82227(3) 0.0078(1) 0.83393(3) 0.19808(7) 0.82224(3) 0.0064(1) H1B 0.893(3) 0.313(5) 0.739(3) 0.06(1) 0.892(1) 0.312(2) 0.738(1) 0.019(4) 0.8880(-) 0.3157(-) 0.7272(-) 0.008(-) 0.890(1) 0.309(2) 0.736(1) 0.006(-) H2B 0.928(2) 0.157(5) 0.764(2) 0.04(1) 0.930(1) 0.143(2) 0.762(1) 0.010(3) 0.9345(-) 0.1224(-) 0.7589(-) 0.008(-) 0.9300(8) 0.145(2) 0.7618(8) 0.006(-) H3B 0.971(2) 0.300(4) 1.075(2) 0.028(8) 0.965(1) 0.303(2) 1.073(1) 0.016(4) 0.9607(-) 0.3131(-) 1.0797(-) 0.008(-) 0.9662(8) 0.303(1) 1.0755(8) 0.006(-) H4B 1.006(2) 0.106(4) 1.065(2) 0.026(7) 1.004(1) 0.115(2) 1.0672(9) 0.010(3) 1.0070(-) 0.0972(-) 1.0682(-) 0.008(-) 1.0018(7) 0.114(2) 1.0667(7) 0.006(-) H5B 0.790(3) 0.281(5) 0.811(2) 0.05(1) 0.790(1) 0.299(2) 0.810(1) 0.013(3) 0.7868(-) 0.3118(-) 0.8082(-) 0.009(-) 0.7915(9) 0.291(2) 0.8109(7) 0.007(-) H6B 0.809(2) 0.095(5) 0.802(2) 0.040(9) 0.803(1) 0.094(2) 0.7995(9) 0.012(3) 0.7961(-) 0.0807(-) 0.7924(-) 0.009(-) 0.8004(9) 0.097(2) 0.7989(8) 0.007(-) H7B 1.117(3) 0.550(5) 0.828(2) 0.05(1) 1.121(1) 0.558(3) 0.828(1) 0.029(5) 1.1257(-) 0.5630(-) 0.8347(-) 0.009(-) 1.119(1) 0.550(3) 0.828(1) 0.007(-) H8B 1.061(2) 0.503(5) 0.764(2) 0.04(1) 1.064(1) 0.507(3) 0.758(1) 0.031(5) 1.0542(-) 0.5226(-) 0.7470(-) 0.009(-) 1.061(1) 0.516(2) 0.756(1) 0.007(-) H9B 1.120(3) -0.005(6) 0.835(2) 0.05(1) 1.127(1) -0.012(3) 0.839(1) 0.034(5) 1.1299(-) -0.0291(-) 0.8449(-) 0.011(-) 1.129(1) -0.011(3) 0.839(1) 0.008(-) H10B 1.117(3) 0.107(6) 0.779(3) 0.05(1) 1.123(1) 0.110(3) 0.778(1) 0.026(4) 1.1236(-) 0.1260(-) 0.7728(-) 0.011(-) 1.125(1) 0.111(2) 0.783(1) 0.008(-) H11B 1.198(3) 0.764(7) 0.936(3) 0.08(1) 1.197(1) 0.777(3) 0.931(1) 0.030(5) 1.1962(-) 0.7794(-) 0.9366(-) 0.010(-) 1.197(1) 0.768(2) 0.924(1) 0.008(-) H12B 1.243(3) 0.720(5) 0.875(2) 0.05(1) 1.246(1) 0.730(3) 0.868(1) 0.028(4) 1.2536(-) 0.7214(-) 0.8681(-) 0.010(-) 1.243(1) 0.727(2) 0.8718(9) 0.008(-)