AMS 2021.101 r94406 2021-05-14 2024-08-07T17:00:57.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 801.408322 AuxInfo=1/0/N:28,30,33,34,104,106,108,109,11,9,64,75,60,62,74,76,58,59,73,77,50,52,85,89,48,49,86,88,5,22,24,95,99,23,25,101,103,6,4,57,72,54,84,35,87,26,94,20,21,96,98,19,97,7,3;8;102/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(30,31,32,33)(34,35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49,50,51)(52,53)(54,55);;/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54-1,55-1;;/rA:117nHHNC3C3C3NCuCHCHHHHHHHC3C3C3C3CC3CC3HCHCHHCCC3HHHHHHHHHHHHC3C3C3HC3HC3HHC3C3C3C3HC3HC3HHHHHHHC3C3C3C3C3C3HHHHHHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HCN4CCHCHCCHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s6;;s9;s9;s5;s11;s11;s11;s7;s19;s19;s20;s20;s21;s21;s22s24;s22;s23;s23;s23;s24;s25;s25;s25;s26;s28;s28;s28;s30;s30;s30;s33;s33;s33;s34;s34;s34;s35;s35;s48;s48;s49;s49;s50s52;s50;s52;s54;s57;s57;s58;s58;s59;s59;s12s60s62;s60;s62;;;;;;;s72;s73;s74;s75;s72s76;s73;s74;s75;s76;s77;;s72;s84;s85;s86;s87;s83s84s88;s85;s86;;s88;s87;s94;s95;s3s96;s97;s92s94s98;s95;s96;s8;s98;s1s2s71s101;s101;s68s69s70s101;s103;s67s103;s103;s109;s109;s109;s108;s108;s102;s102;s102;/rC:-.0808,4.0603,2.5311;1.1128,3.1154,3.4689;1.8253,4.1763,6.4749;2.9095,4.823,6.8787;4.154,4.1792,7.0541;4.4826,2.8283,6.832;3.626,1.9072,6.3689;1.8243,2.2396,5.9848;2.8136,6.3076,7.1425;2.0185,6.521,7.8749;5.8973,2.3888,7.134;7.6761,-11.2718,4.309;2.5343,6.832,6.2137;3.76,6.7232,7.5124;4.9686,4.8099,7.4085;6.3851,1.9958,6.2274;5.8936,1.5664,7.8675;6.4995,3.2162,7.5297;4.0658,.5765,6.1673;4.6345,.2053,4.9264;3.8905,-.3804,7.1921;5.0175,-1.1205,4.7345;4.7392,1.2297,3.8112;4.2904,-1.6949,6.9597;3.1821,.0043,8.4783;4.8631,-2.0897,5.7401;5.4791,-1.4106,3.7898;5.9993,1.0818,2.9512;4.7614,2.2272,4.2793;3.4628,1.1637,2.9528;4.1248,-2.4459,7.734;3.1859,1.105,8.5376;3.8675,-.5429,9.7361;1.7122,-.4449,8.3938;5.2884,-3.4846,5.5204;6.0681,1.9197,2.2397;5.9848,.1503,2.3632;6.907,1.0791,3.5749;3.4515,1.9646,2.1972;2.5714,1.2803,3.5907;3.396,.189,2.4416;3.8245,-1.643,9.7765;3.3656,-.158,10.6379;4.926,-.2412,9.771;1.2458,-.0343,7.4833;1.14,-.0931,9.2661;1.6479,-1.5447,8.3464;5.8569,-4.2447,6.5598;5.1412,-4.105,4.2655;6.2562,-5.5619,6.3557;6.0219,-3.7846,7.5359;5.5456,-5.4205,4.0593;4.6696,-3.5596,3.4458;6.1104,-6.1775,5.1003;6.7245,-6.1104,7.1754;5.3856,-5.8807,3.0821;6.538,-7.5745,4.8825;6.3339,-8.5524,5.8722;7.1605,-7.958,3.6813;6.7409,-9.871,5.6678;5.8284,-8.2821,6.8013;7.5649,-9.2773,3.4767;7.3529,-7.2093,2.9104;7.3581,-10.2397,4.4691;6.5668,-10.6171,6.446;8.0539,-9.5534,2.54;.6491,2.272,8.1954;1.8996,6.644,2.4014;1.1906,7.4382,3.8377;.1335,6.7095,2.6014;1.656,4.1129,2.103;-7.6991,6.7868,4.972;-8.6436,6.6785,6.0081;-9.9844,6.9945,5.7877;-10.4088,7.4222,4.5264;-9.4799,7.5325,3.4878;-8.1386,7.2187,3.7079;-8.3284,6.3195,6.9898;-10.7038,6.8966,6.6034;-11.4583,7.6686,4.3538;-9.8,7.8742,2.5012;-7.4172,7.3349,2.8968;-5.9969,5.4603,3.3046;-6.279,6.4553,5.2063;-5.6414,6.8069,6.4088;-4.3027,6.4973,6.6286;-3.5422,5.8168,5.6592;-4.1846,5.4635,4.4574;-5.5215,5.7787,4.2345;-6.1916,7.3654,7.1687;-3.8282,6.8217,7.5565;-2.3932,5.0571,7.987;-3.6373,4.9016,3.6981;-2.1253,5.4837,5.8925;-1.1901,5.5316,4.8466;.1502,5.2013,5.0435;.5703,4.7788,6.3279;-.3452,4.7631,7.4109;-1.6724,5.1116,7.1702;-1.5171,5.8608,3.8586;1.1434,5.2539,3.8953;-.0418,1.7881,5.4924;.115,4.3036,8.7851;.9427,4.0652,2.941;2.1505,5.1502,4.3304;1.0861,6.5911,3.1421;1.1883,4.5438,8.8686;-.0079,2.7755,8.9194;-.6131,5.0145,9.933;-.5807,6.1082,9.8081;-.1374,4.7579,10.8924;-1.6691,4.707,9.9967;-1.0464,2.4523,8.7394;.2931,2.4466,9.9268;-.5678,2.6519,5.2813;-.5553,1.3351,6.2616;-.1652,1.1696,4.6792;/R:/0/N:28,30,33,34,104,106,108,109,11,9,64,75,60,62,74,76,58,59,73,77,50,52,85,89,48,49,86,88,5,22,24,95,99,23,25,101,103,6,4,57,72,54,84,35,87,26,94,20,21,96,98,19,97,8,102,7,3/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(30,31,32,33)(34,35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49,50,51)(52,53)(56,57)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.4 VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 32.60000 2.53000 1 3 2695.07553408 6929.57486370 Methanol DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H -0.0726780908432 4.06815467847244 2.53026220520143 adf.R=1.30 H 1.1261594688701 3.12715029721805 3.46649427653262 adf.R=1.30 N 1.83009053953383 4.18296738006159 6.47120437720349 adf.R=1.83 C 2.91654287453375 4.8241032145381 6.87828533216063 adf.R=2.00 C 4.15716444648058 4.17457634453198 7.05499979011122 adf.R=2.00 C 4.48042344113153 2.82255976661244 6.8321247149973 adf.R=2.00 N 3.6216727184987 1.90482973833647 6.36595533442176 adf.R=1.83 Cu 1.8225152247938 2.24622153978351 5.97984363113385 adf.R=1.883 C 2.82525232636975 6.30854774610724 7.14500721170348 adf.R=2.00 H 2.03110267418532 6.52307169673157 7.87792123501231 adf.R=1.30 C 5.89264750335024 2.37717870046742 7.13712440549285 adf.R=2.00 H 7.6778323976588 -11.27136212221055 4.31607544292822 adf.R=1.30 H 2.54636585603795 6.83519287519453 6.2174335767021 adf.R=1.30 H 3.7730151076518 6.72090654903964 7.51490770725248 adf.R=1.30 H 4.97373493494003 4.80103076033093 7.41165666986366 adf.R=1.30 H 6.38021595043893 1.98070624173554 6.23199216394781 adf.R=1.30 H 5.88399339848121 1.55513223998402 7.87079344421252 adf.R=1.30 H 6.49761905217258 3.20225651838166 7.53324680854177 adf.R=1.30 C 4.05981849974473 0.57289596856345 6.16410819770414 adf.R=2.00 C 4.63204743957223 0.20285410482786 4.92490314644683 adf.R=2.00 C 3.88113115433889 -0.38435419592979 7.18742267873751 adf.R=2.00 C 5.01685639356492 -1.12226486507944 4.73377994977837 adf.R=2.00 C 4.73990156615483 1.22843514729678 3.81110447705545 adf.R=2.00 C 4.28268040689419 -1.6983094553238 6.95552407624734 adf.R=2.00 C 3.16693472677642 -0.00090772864572 8.47078656222307 adf.R=2.00 C 4.85994788224216 -2.09158977895074 5.73823786670437 adf.R=2.00 H 5.48363752767271 -1.41217079665404 3.7916449866157 adf.R=1.30 C 6.00041325843544 1.07948940740888 2.95203951293062 adf.R=2.00 H 4.76328121930258 2.2253917271974 4.28052405783949 adf.R=1.30 C 3.46427944417378 1.16567347446069 2.95132942602145 adf.R=2.00 H 4.11551096653112 -2.45052632955925 7.72813299757448 adf.R=1.30 H 3.17419417318453 1.09957790468761 8.5334350477168 adf.R=1.30 C 3.84286366491824 -0.55395003928961 9.731042975548741 adf.R=2.00 C 1.69640569163054 -0.44530624579848 8.37606436334236 adf.R=2.00 C 5.28710312141503 -3.48598002742116 5.51963694871128 adf.R=2.00 H 6.07305543922673 1.91895449492049 2.24292086133306 adf.R=1.30 H 5.98389623417268 0.14997782559913 2.3609969700985 adf.R=1.30 H 6.9074120158349 1.07149962212749 3.57650461406459 adf.R=1.30 H 3.45423368397608 1.96732262115711 2.19659451675516 adf.R=1.30 H 2.57279892346061 1.28199523481797 3.58904603316794 adf.R=1.30 H 3.39637731919007 0.19163477120771 2.43908720125878 adf.R=1.30 H 3.7953396338666 -1.653939945683 9.768838421797319 adf.R=1.30 H 3.33770226202928 -0.16965872657675 10.63125450088589 adf.R=1.30 H 4.90231657157787 -0.25705574152058 9.772719589237671 adf.R=1.30 H 1.23748500808229 -0.02987563619317 7.46388241906052 adf.R=1.30 H 1.11939895013175 -0.09567287476017 9.246182200125 adf.R=1.30 H 1.62895496581303 -1.54462375005972 8.323055852655591 adf.R=1.30 C 5.86517356713519 -4.24103119369845 6.55687262136929 adf.R=2.00 C 5.13109213085618 -4.11030086130174 4.2681826746145 adf.R=2.00 C 6.26524358055071 -5.55800687327687 6.35394970525395 adf.R=2.00 H 6.03772384272829 -3.77580137839418 7.52915136668137 adf.R=1.30 C 5.5366034474639 -5.42543946894131 4.06294022231261 adf.R=2.00 H 4.65102062010433 -3.56781616519989 3.45160345720987 adf.R=1.30 C 6.11075746882039 -6.17763333885835 5.10193295264745 adf.R=2.00 H 6.74242084685627 -6.10353109935114 7.17047533244752 adf.R=1.30 H 5.36964728718252 -5.89038113891506 3.0892993387792 adf.R=1.30 C 6.53893312412222 -7.57441661127066 4.88552858355366 adf.R=2.00 C 6.33195619311911 -8.55185883669823 5.8746219611528 adf.R=2.00 C 7.1646779582538 -7.95809140308379 3.68643466882322 adf.R=2.00 C 6.73921899160683 -9.870368536760459 5.6717567154051 adf.R=2.00 H 5.8232812123119 -8.28040758861532 6.80156929409095 adf.R=1.30 C 7.56953831033836 -9.27732381688412 3.48323975869665 adf.R=2.00 H 7.35976740376824 -7.20863899313905 2.91700662007983 adf.R=1.30 C 7.35960670976969 -10.23926672083705 4.47508213981732 adf.R=2.00 H 6.5624947134848 -10.61635015669565 6.44939028540825 adf.R=1.30 H 8.061367895755181 -9.553675973245589 2.54830955145155 adf.R=1.30 H 0.65323027759304 2.27832677908593 8.194179686771299 adf.R=1.30 H 1.90387316471084 6.66101125165991 2.40532423471876 adf.R=1.30 H 1.18488074462837 7.44972173376482 3.83969603728579 adf.R=1.30 H 0.13709856402096 6.71806953277526 2.59828982052669 adf.R=1.30 H 1.6628192632946 4.12757597909656 2.10065806694653 adf.R=1.30 C -7.69790329989583 6.77443754313504 4.97559397070204 adf.R=2.00 C -8.641238817990439 6.66140394318009 6.01182800531866 adf.R=2.00 C -9.98297435028589 6.97323794225043 5.79261462075636 adf.R=2.00 C -10.40925593203675 7.40140942564288 4.53242898307832 adf.R=2.00 C -9.48146999634114 7.51642211355281 3.49365889217269 adf.R=2.00 C -8.13915691544107 7.2068904675886 3.71269606526552 adf.R=2.00 H -8.323603086381089 6.30131981566361 6.99223587156855 adf.R=1.30 H -10.70172166915326 6.87161321213583 6.60832213914674 adf.R=1.30 H -11.45957224827858 7.64468934996628 4.36074032071399 adf.R=1.30 H -9.803185416548221 7.85907211053004 2.50801852143532 adf.R=1.30 H -7.41769597766735 7.32749641614621 2.90238332917245 adf.R=1.30 H -5.99959730626148 5.43722318200356 3.31535370727911 adf.R=1.30 C -6.2768521874548 6.44733371571933 5.20873047965623 adf.R=2.00 C -5.63687877416856 6.80987388265824 6.40640566067018 adf.R=2.00 C -4.29744518698483 6.50396869543369 6.62532151785555 adf.R=2.00 C -3.5386654710727 5.81684737597889 5.65961541901769 adf.R=2.00 C -4.18325856707631 5.45317807171337 4.46252320694193 adf.R=2.00 C -5.52115209104338 5.76421511652031 4.2406096839792 adf.R=2.00 H -6.18660954090573 7.37443028847721 7.16206185625831 adf.R=1.30 H -3.81969015847178 6.8373576696837 7.5483369000575 adf.R=1.30 H -2.38756461543052 5.06003352702296 7.98624633666999 adf.R=1.30 H -3.63673323200452 4.88531311699842 3.70728020331995 adf.R=1.30 C -2.1211011813322 5.48739717065467 5.89243577582266 adf.R=2.00 C -1.18633511451129 5.53789621865334 4.84645622950639 adf.R=2.00 C 0.15465009080233 5.21034434191035 5.04270360887199 adf.R=2.00 C 0.57638194645152 4.78820246656875 6.3268413469445 adf.R=2.00 C -0.33869236411953 4.77128719048263 7.40998061527756 adf.R=2.00 C -1.66670799275458 5.11661767089812 7.16963510430574 adf.R=2.00 H -1.51460769496059 5.86876062289466 3.85949222813254 adf.R=1.30 C 1.14805322315323 5.26531662170008 3.89477840795411 adf.R=2.00 N -0.05049943769334 1.8134161191619 5.49116994849586 adf.R=1.83 C 0.12245603043441 4.3108114036159 8.783548935912201 adf.R=2.00 C 0.95099816525756 4.07681045925371 2.9397701000808 adf.R=2.00 H 2.15498528409006 5.16287044002287 4.33069430430659 adf.R=1.30 C 1.08791526352158 6.60294416059669 3.14279333570756 adf.R=2.00 H 1.19641262427654 4.54800681863991 8.86571313118599 adf.R=1.30 C -0.00334158999129 2.78289970441926 8.917887574981631 adf.R=2.00 C -0.60256106001526 5.0235406076749 9.9322142886595 adf.R=2.00 H -0.5706124099985 6.11691130945889 9.80530755372793 adf.R=1.30 H -0.12500022016593 4.76880251949093 10.89106574819402 adf.R=1.30 H -1.65845199173048 4.71645283271545 9.999427556334521 adf.R=1.30 H -1.0426706476789 2.4620218825716 8.738403247956629 adf.R=1.30 H 0.29642899167591 2.4528026422768 9.92528047001335 adf.R=1.30 H -0.56219938447358 2.68491792635228 5.27534993606461 adf.R=1.30 H -0.56673809513536 1.37521439219931 6.26696560143594 adf.R=1.30 H -0.18276378151269 1.19003550123537 4.68349792899274 adf.R=1.30 End BondOrders 1 104 1.0 2 104 1.0 3 4 1.5 3 97 1.0 4 5 1.5 4 9 1.0 5 6 1.5 5 15 1.0 6 7 1.5 6 11 1.0 7 19 1.0 8 3 1.0 8 7 1.0 8 102 1.0 9 10 1.0 9 13 1.0 9 14 1.0 11 16 1.0 11 17 1.0 11 18 1.0 12 64 1.0 19 20 1.5 19 21 1.5 20 22 1.5 20 23 1.0 21 24 1.5 21 25 1.0 22 26 1.5 22 27 1.0 23 28 1.0 23 29 1.0 23 30 1.0 24 26 1.5 24 31 1.0 25 32 1.0 25 33 1.0 25 34 1.0 26 35 1.0 28 36 1.0 28 37 1.0 28 38 1.0 30 39 1.0 30 40 1.0 30 41 1.0 33 42 1.0 33 43 1.0 33 44 1.0 34 45 1.0 34 46 1.0 34 47 1.0 35 48 1.5 35 49 1.5 48 50 1.5 48 51 1.0 49 52 1.5 49 53 1.0 50 54 1.5 50 55 1.0 52 54 1.5 52 56 1.0 54 57 1.0 57 58 1.5 57 59 1.5 58 60 1.5 58 61 1.0 59 62 1.5 59 63 1.0 60 64 1.5 60 65 1.0 62 64 1.5 62 66 1.0 67 108 1.0 68 106 1.0 69 106 1.0 70 106 1.0 71 104 1.0 72 73 1.5 72 77 1.5 72 84 1.0 73 74 1.5 73 78 1.0 74 75 1.5 74 79 1.0 75 76 1.5 75 80 1.0 76 77 1.5 76 81 1.0 77 82 1.0 83 89 1.0 84 85 1.5 84 89 1.5 85 86 1.5 85 90 1.0 86 87 1.5 86 91 1.0 87 88 1.5 87 94 1.0 88 89 1.5 88 93 1.0 92 99 1.0 94 95 1.5 94 99 1.5 95 96 1.5 95 100 1.0 96 97 1.5 96 101 1.0 97 98 1.5 98 99 1.5 98 103 1.0 101 104 1.0 101 105 1.0 101 106 1.0 102 115 1.0 102 116 1.0 102 117 1.0 103 107 1.0 103 108 1.0 103 109 1.0 108 113 1.0 108 114 1.0 109 110 1.0 109 111 1.0 109 112 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=Methanol cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 801.408322 AuxInfo=1/0/N:28,30,33,34,104,106,108,109,11,9,64,75,60,62,74,76,58,59,73,77,50,52,85,89,48,49,86,88,5,22,24,95,99,23,25,101,103,6,4,57,72,54,84,35,87,26,94,20,21,96,98,19,97,7,3;8;102/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(30,31,32,33)(34,35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49,50,51)(52,53)(54,55);;/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54-1,55-1;;/rA:117nHHNC3C3C3NCuCHCHHHHHHHC3C3C3C3CC3CC3HCHCHHCCC3HHHHHHHHHHHHC3C3C3HC3HC3HHC3C3C3C3HC3HC3HHHHHHHC3C3C3C3C3C3HHHHHHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HCN4CCHCHCCHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s6;;s9;s9;s5;s11;s11;s11;s7;s19;s19;s20;s20;s21;s21;s22s24;s22;s23;s23;s23;s24;s25;s25;s25;s26;s28;s28;s28;s30;s30;s30;s33;s33;s33;s34;s34;s34;s35;s35;s48;s48;s49;s49;s50s52;s50;s52;s54;s57;s57;s58;s58;s59;s59;s12s60s62;s60;s62;;;;;;;s72;s73;s74;s75;s72s76;s73;s74;s75;s76;s77;;s72;s84;s85;s86;s87;s83s84s88;s85;s86;;s88;s87;s94;s95;s3s96;s97;s92s94s98;s95;s96;s8;s98;s1s2s71s101;s101;s68s69s70s101;s103;s67s103;s103;s109;s109;s109;s108;s108;s102;s102;s102;/rC:-.0808,4.0603,2.5311;1.1128,3.1154,3.4689;1.8253,4.1763,6.4749;2.9095,4.823,6.8787;4.154,4.1792,7.0541;4.4826,2.8283,6.832;3.626,1.9072,6.3689;1.8243,2.2396,5.9848;2.8136,6.3076,7.1425;2.0185,6.521,7.8749;5.8973,2.3888,7.134;7.6761,-11.2718,4.309;2.5343,6.832,6.2137;3.76,6.7232,7.5124;4.9686,4.8099,7.4085;6.3851,1.9958,6.2274;5.8936,1.5664,7.8675;6.4995,3.2162,7.5297;4.0658,.5765,6.1673;4.6345,.2053,4.9264;3.8905,-.3804,7.1921;5.0175,-1.1205,4.7345;4.7392,1.2297,3.8112;4.2904,-1.6949,6.9597;3.1821,.0043,8.4783;4.8631,-2.0897,5.7401;5.4791,-1.4106,3.7898;5.9993,1.0818,2.9512;4.7614,2.2272,4.2793;3.4628,1.1637,2.9528;4.1248,-2.4459,7.734;3.1859,1.105,8.5376;3.8675,-.5429,9.7361;1.7122,-.4449,8.3938;5.2884,-3.4846,5.5204;6.0681,1.9197,2.2397;5.9848,.1503,2.3632;6.907,1.0791,3.5749;3.4515,1.9646,2.1972;2.5714,1.2803,3.5907;3.396,.189,2.4416;3.8245,-1.643,9.7765;3.3656,-.158,10.6379;4.926,-.2412,9.771;1.2458,-.0343,7.4833;1.14,-.0931,9.2661;1.6479,-1.5447,8.3464;5.8569,-4.2447,6.5598;5.1412,-4.105,4.2655;6.2562,-5.5619,6.3557;6.0219,-3.7846,7.5359;5.5456,-5.4205,4.0593;4.6696,-3.5596,3.4458;6.1104,-6.1775,5.1003;6.7245,-6.1104,7.1754;5.3856,-5.8807,3.0821;6.538,-7.5745,4.8825;6.3339,-8.5524,5.8722;7.1605,-7.958,3.6813;6.7409,-9.871,5.6678;5.8284,-8.2821,6.8013;7.5649,-9.2773,3.4767;7.3529,-7.2093,2.9104;7.3581,-10.2397,4.4691;6.5668,-10.6171,6.446;8.0539,-9.5534,2.54;.6491,2.272,8.1954;1.8996,6.644,2.4014;1.1906,7.4382,3.8377;.1335,6.7095,2.6014;1.656,4.1129,2.103;-7.6991,6.7868,4.972;-8.6436,6.6785,6.0081;-9.9844,6.9945,5.7877;-10.4088,7.4222,4.5264;-9.4799,7.5325,3.4878;-8.1386,7.2187,3.7079;-8.3284,6.3195,6.9898;-10.7038,6.8966,6.6034;-11.4583,7.6686,4.3538;-9.8,7.8742,2.5012;-7.4172,7.3349,2.8968;-5.9969,5.4603,3.3046;-6.279,6.4553,5.2063;-5.6414,6.8069,6.4088;-4.3027,6.4973,6.6286;-3.5422,5.8168,5.6592;-4.1846,5.4635,4.4574;-5.5215,5.7787,4.2345;-6.1916,7.3654,7.1687;-3.8282,6.8217,7.5565;-2.3932,5.0571,7.987;-3.6373,4.9016,3.6981;-2.1253,5.4837,5.8925;-1.1901,5.5316,4.8466;.1502,5.2013,5.0435;.5703,4.7788,6.3279;-.3452,4.7631,7.4109;-1.6724,5.1116,7.1702;-1.5171,5.8608,3.8586;1.1434,5.2539,3.8953;-.0418,1.7881,5.4924;.115,4.3036,8.7851;.9427,4.0652,2.941;2.1505,5.1502,4.3304;1.0861,6.5911,3.1421;1.1883,4.5438,8.8686;-.0079,2.7755,8.9194;-.6131,5.0145,9.933;-.5807,6.1082,9.8081;-.1374,4.7579,10.8924;-1.6691,4.707,9.9967;-1.0464,2.4523,8.7394;.2931,2.4466,9.9268;-.5678,2.6519,5.2813;-.5553,1.3351,6.2616;-.1652,1.1696,4.6792;/R:/0/N:28,30,33,34,104,106,108,109,11,9,64,75,60,62,74,76,58,59,73,77,50,52,85,89,48,49,86,88,5,22,24,95,99,23,25,101,103,6,4,57,72,54,84,35,87,26,94,20,21,96,98,19,97,8,102,7,3/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(30,31,32,33)(34,35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49,50,51)(52,53)(56,57)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.4 2469.12231000 16.25701600 2519.41624999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 H H N C C C N Cu C H C H H H H H H H C C C C C C C C H C H C H H C C C H H H H H H H H H H H H C C C H C H C H H C C C C H C H C H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H -0.07657682 -0.09316317 -0.33175409 0.10490257 -0.04160914 0.10148753 -0.34488998 0.67692295 0.20964865 -0.06500634 0.20831352 -0.05064423 -0.06309839 -0.05974079 -0.08256778 -0.06681357 -0.06717635 -0.05978680 0.05108122 -0.00020350 -0.00052590 0.03179655 0.11580081 0.03264709 0.11381340 -0.02066311 -0.06751794 0.21289976 -0.08757705 0.20877554 -0.06579653 -0.09007822 0.21235584 0.20877120 -0.00273793 -0.06891607 -0.07229688 -0.07445946 -0.07057361 -0.10420790 -0.07859204 -0.07334569 -0.06970712 -0.07452257 -0.09873912 -0.07145162 -0.07758580 0.04573362 0.04557531 0.04816192 -0.05681353 0.04819175 -0.05633127 -0.00829633 -0.05518120 -0.05519733 -0.00274771 0.04736172 0.04735561 0.05402729 -0.05524065 0.05400643 -0.05522052 0.05117529 -0.04987815 -0.04990163 -0.10346146 -0.06899447 -0.07534700 -0.07334119 -0.06832372 -0.00271773 0.04731472 0.05402944 0.05113295 0.05397346 0.04735469 -0.05530006 -0.04986909 -0.05065755 -0.04989050 -0.05526242 -0.05525693 -0.00841865 0.04817949 0.04550828 -0.00265708 0.04543264 0.04815896 -0.05519693 -0.05654349 -0.06682071 -0.05640569 -0.02020847 0.03689313 -0.00127756 0.05662398 -0.00237008 0.03419759 -0.06409171 0.11490059 -0.00159330 0.11787490 0.21022619 -0.08704755 0.21235796 -0.08400329 0.21027660 0.21311430 -0.07504190 -0.06820420 -0.07179384 -0.07572058 -0.06810556 0.01319428 0.04616467 0.05334215 -0.06281481 -0.08183430 -0.31773674 0.10952488 -0.05547169 0.11117485 -0.33060118 0.36930758 0.18430165 -0.04550360 0.18750174 -0.02386212 -0.04199655 -0.04394429 -0.06718164 -0.04300251 -0.04482115 -0.04189587 0.06208243 -0.00200992 -0.00298983 0.01499574 0.10666808 0.01564235 0.10521281 -0.03495397 -0.04471496 0.17911909 -0.06828042 0.18892533 -0.04050055 -0.07174608 0.17987024 0.18696271 -0.02020859 -0.05380101 -0.06302967 -0.06754923 -0.04411430 -0.10911117 -0.06970181 -0.06282049 -0.05339620 -0.06581472 -0.10010194 -0.04655737 -0.07122067 0.03152804 0.03140997 0.03425087 -0.04121334 0.03388531 -0.03779884 -0.02434220 -0.03153946 -0.03213014 -0.02001303 0.03228006 0.03325939 0.01500927 -0.03363766 0.01032772 -0.03266254 0.03444787 -0.01415186 -0.01247120 -0.09667863 -0.05116587 -0.07089254 -0.06800013 -0.04698690 -0.01991053 0.03267086 0.01315273 0.03409883 0.01276362 0.03270504 -0.03359630 -0.01338627 -0.02392249 -0.01330464 -0.03301323 -0.03238979 -0.02441756 0.03390531 0.02940719 -0.01913143 0.03215748 0.03345333 -0.03156294 -0.04246035 -0.04038402 -0.03441060 -0.03405570 0.01541433 -0.00508047 0.07224908 -0.00728536 0.01692331 -0.03996202 0.10428537 -0.37945256 0.10387382 0.18389231 -0.06764865 0.17788801 -0.06173926 0.18821209 0.17912449 -0.06847680 -0.05351906 -0.06091446 -0.06375353 -0.04387581 0.17015976 0.21128747 0.21931508 -0.05443914 -0.08657903 -0.26202381 0.13106686 -0.33086783 0.13110525 -0.27602243 0.39289242 0.15897104 -0.04820108 0.14522021 0.01389716 -0.01582590 -0.01600101 0.07015524 -0.01061604 -0.04719855 -0.01390423 0.06487396 -0.01842432 0.00126717 -0.14658320 0.15353633 -0.13612150 0.15553635 -0.07317426 0.07372668 0.20297992 -0.05923374 0.16851740 0.11896665 -0.07172945 0.19720582 0.16126418 -0.05761351 -0.05525058 -0.05817691 -0.08596545 -0.04482229 -0.13083519 -0.05338420 -0.06139444 -0.05790586 -0.07582931 -0.11672902 -0.04817005 -0.07035013 -0.05031757 -0.12581855 -0.02828898 0.11898612 -0.19947900 0.07192965 -0.06447041 0.08804511 0.27807890 -0.17706533 -0.15186906 -0.24021841 -2.60141264 0.38085233 2.59066304 -0.12371400 -0.01536423 1.28440703 -1.07087444 -0.09079346 -0.04893780 -0.08653910 -0.06954534 -0.04604722 -0.24020023 -0.00743558 -2.78667454 0.08589252 2.27547339 -0.10972862 0.36865934 1.34048244 0.03262305 -0.93955382 -0.12452226 0.23249294 -0.05461071 -0.00200163 -0.03718584 -0.05695962 -0.08078020 -0.18065516 0.06997552 0.07657880 0.13503068 0.05774410 -0.05928738 -0.13888937 -0.02777965 0.07417432 -0.04694196 -0.15649554 0.07629007 0.15400083 -0.52717867 0.16156136 0.18458810 -0.06201347 0.19742415 -0.06811385 0.17955148 0.20124531 -0.07994461 -0.05400433 -0.06032906 -0.06849466 -0.04258126 0.19983122 0.25112031 0.27760526 -570.558056 593.790042 -78.470570 -657.354532 -0.741456 -5.090282 -718.424853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 H H N C C C N Cu C H C H H H H H H H C C C C C C C C H C H C H H C C C H H H H H H H H H H H H C C C H C H C H H C C C C H C H C H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H 0.03043598 0.12477753 -0.65615646 0.15168665 -0.08006396 0.14794211 -0.70620799 0.40259777 -0.10441367 0.07832428 -0.10520602 0.04874832 0.09235228 0.03326378 0.06431878 0.09292311 0.09816962 0.03414432 0.15119967 -0.03828417 -0.03039526 -0.04097478 -0.34288498 -0.03849879 -0.35134568 -0.07698825 0.09834981 -0.07345957 0.20780279 -0.09299884 0.09220767 0.21423041 -0.06408911 -0.09403834 -0.10482742 0.04740538 0.03076930 0.05262590 0.04856103 0.12615240 0.03320934 0.03115786 0.04285136 0.05288770 0.11374999 0.05019263 0.03994501 -0.03191574 -0.03241285 -0.02787500 0.06791366 -0.02770244 0.06683077 -0.10147166 0.06839801 0.06823224 -0.09586850 -0.04204014 -0.04229043 -0.03546475 0.07202601 -0.03531610 0.07207066 -0.05390376 0.04954984 0.04955595 0.17398748 0.04252607 0.05742818 0.03676034 0.04715108 -0.09584762 -0.04212251 -0.03538132 -0.05406037 -0.03544386 -0.04220119 0.07201621 0.04957036 0.04878791 0.04964058 0.07197198 0.06787186 -0.10163841 -0.02787515 -0.03230946 -0.10498361 -0.03135338 -0.02772752 0.06836731 0.06731644 0.10187512 0.06701488 -0.07891241 -0.04939536 -0.05588490 0.14504105 -0.04760537 -0.04373202 0.09642823 -0.34011227 -0.53928154 -0.31397863 -0.09799420 0.20163872 -0.06627204 0.19196389 -0.13250795 -0.08272538 0.05694753 0.05142986 0.03367305 0.02952866 0.04397233 0.32186049 0.24047900 0.22363259 -1.07305484 0.11502497 -0.18096729 0.214429 -13.48606257 9.57649924 -20.14736609 -15.67359406 -0.54159280 29.15965663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -115.565129 -73.011702 -72.956744 -72.803325 -23.627829 -23.360110 -22.516880 -22.249466 -22.242209 -21.842806 -21.805626 -21.465967 -21.372145 -20.436815 -20.414447 -20.302851 -20.216318 -19.575638 -19.555385 -19.493620 -19.086935 -19.083459 -18.946847 -18.899950 -18.895320 -18.598120 -18.397707 -18.153279 -18.102400 -17.733922 -17.632796 -17.167462 -16.999751 -16.986114 -16.926013 -16.909188 -16.169776 -16.033015 -16.008934 -15.981502 -15.629144 -15.613460 -15.377073 -15.190592 -15.021608 -15.012932 -14.808744 -14.778972 -14.495270 -14.343944 -13.950240 -13.529998 -13.502905 -13.497864 -13.419054 -13.364103 -12.821042 -12.651691 -12.576689 -12.539135 -12.408918 -12.393089 -12.367059 -12.052803 -11.952221 -11.937461 -11.872616 -11.851336 -11.415662 -11.279623 -11.266576 -11.237192 -11.181005 -11.159755 -11.069442 -11.044159 -10.996152 -10.971424 -10.924620 -10.846424 -10.748466 -10.743706 -10.737979 -10.699230 -10.591320 -10.583062 -10.562291 -10.522140 -10.440132 -10.309348 -10.288466 -10.218987 -10.055848 -9.969654 -9.929062 -9.724732 -9.719725 -9.705202 -9.674334 -9.649696 -9.607301 -9.564309 -9.479289 -9.449267 -9.396417 -9.362742 -9.311236 -9.288475 -9.243922 -9.217504 -9.194335 -8.926512 -8.898323 -8.839450 -8.833461 -8.758905 -8.724566 -8.611340 -8.563155 -8.527915 -8.500678 -8.470117 -8.447495 -8.377074 -8.341261 -8.314820 -8.233376 -8.122544 -8.043042 -7.933833 -7.872219 -7.816243 -7.748042 -7.733673 -7.371920 -7.347695 -7.129335 -6.837025 -6.834688 -6.817181 -6.811411 -6.499996 -6.462900 -6.248050 -6.164992 -5.796521 -5.716419 -5.696278 -5.396904 -5.357757 -5.216201 -4.645918 -3.965642 -2.434281 -2.368808 -1.691327 -1.672299 -1.670891 -1.608124 -1.598782 -1.412341 -1.330513 -1.299041 -1.267862 -0.617259 -0.410231 -0.343194 0.127382 0.401861 0.500933 0.667798 0.728875 0.872998 0.947198 1.034998 1.115315 1.293869 1.377577 1.508735 1.550122 1.582001 1.622105 1.685464 1.820979 1.856353 1.877325 1.937513 2.081134 2.165767 2.200469 2.301092 2.319186 2.392632 2.438410 2.508657 2.512860 2.619025 2.689435 2.709295 2.735078 2.769471 2.884591 2.925851 2.930910 3.041188 3.088266 3.100562 3.212319 3.282697 3.322386 3.402451 3.443272 3.501456 3.565546 3.597851 3.619640 3.759176 3.791723 3.915835 3.997231 4.049754 4.087934 4.186394 4.235073 4.255566 4.336293 4.355099 4.473847 4.514957 4.601873 4.653221 4.730946 4.851339 4.919820 5.040977 5.112674 5.159076 5.268565 5.299992 5.343948 5.362028 5.413982 5.529542 5.556232 5.699686 5.751663 5.812240 5.888062 5.942620 6.031601 6.073608 6.202297 6.282689 6.336250 6.378513 6.389573 6.486134 6.554289 6.598249 6.660977 6.669540 6.699102 6.719604 6.932073 6.992478 7.022002 7.229030 7.355573 7.357370 7.408558 7.500367 7.567290 7.632912 7.747227 7.784125 7.798857 7.911986 8.020904 8.110014 8.306625 8.416041 8.478002 8.607311 8.625902 8.711974 8.764846 8.827157 8.864838 8.912385 9.093609 9.210349 9.390480 9.449018 9.479344 9.558974 9.617320 9.734956 9.755929 9.813549 9.841330 9.899857 9.962918 9.981832 10.100770 10.187965 10.253731 10.276293 10.397147 10.431527 10.549389 10.717289 10.824326 10.853917 10.886780 11.020211 11.038197 11.054483 11.133256 11.169905 11.237493 11.309275 11.339189 11.415981 11.452599 11.580470 11.621050 11.647057 11.725392 11.747663 11.859110 11.946699 11.951437 12.017237 12.069078 12.164001 12.172352 12.244165 12.290070 12.360579 12.380982 12.444147 12.451550 12.484614 12.494809 12.603712 12.625108 12.667446 12.715307 12.755768 12.782177 12.839013 12.886375 12.939116 13.033034 13.076550 13.117846 13.213365 13.302571 13.381171 13.417167 13.479724 13.541759 13.753804 13.863655 13.894886 13.949489 13.974151 14.106489 14.175252 14.247061 14.377192 14.569178 14.603981 14.660027 14.677950 14.697618 14.759599 14.809902 14.877220 14.913492 14.974715 15.016005 15.145820 15.280396 15.294855 15.374255 15.458372 15.532156 15.591394 15.629841 15.677293 15.731511 15.806840 15.953956 16.022430 16.059398 16.231597 16.302686 16.395863 16.525345 16.578286 16.672361 16.803053 16.825553 16.879207 16.980016 17.098530 17.272425 17.395054 17.474949 17.565265 17.764373 17.930184 18.492457 18.603056 18.696857 18.835775 18.924360 19.021354 19.058456 19.089218 19.107388 19.316444 19.394181 19.463843 19.608419 19.707378 19.782032 19.876582 19.934447 19.960112 20.005873 20.009113 20.039135 20.160723 20.324964 20.381033 20.441033 20.488530 20.530587 20.581646 20.639772 20.686442 20.738321 20.788698 20.929038 20.994842 21.043254 21.155690 21.185213 21.207984 21.314805 21.349810 21.502971 21.542312 21.621193 21.669836 21.798416 21.912221 22.102539 22.125632 22.137725 22.225843 22.339732 22.447564 22.475431 22.595114 22.672667 22.698753 22.804060 22.825785 22.983511 23.097790 23.125057 23.136325 23.177191 23.294869 23.316474 23.339909 23.481908 23.512206 23.594926 23.694608 23.755292 23.759849 23.837503 24.003581 24.011448 24.106178 24.179133 24.300566 24.337109 24.500427 24.547463 24.622278 24.724979 24.766925 24.796320 24.911988 24.980578 25.001375 25.028327 25.046322 25.085554 25.112922 25.229202 25.316227 25.385651 25.416110 25.561606 25.601655 25.635619 25.762457 25.815628 25.835663 25.902521 26.024123 26.145201 26.204235 26.239472 26.339689 26.463503 26.475773 26.517673 26.638231 26.737263 26.883206 26.994148 26.994455 27.065680 27.124261 27.198339 27.326216 27.391514 27.407607 27.444852 27.566669 27.640093 27.669071 27.809452 27.927472 27.962883 27.992321 28.073927 28.121220 28.283866 28.331983 28.489399 28.569857 28.620160 28.835217 28.862719 28.990426 29.084320 29.122714 29.232479 29.510885 29.596988 29.690525 29.941158 30.082945 30.151468 30.180035 30.238764 30.411303 30.627293 30.794449 30.844617 30.869427 30.923480 31.047120 31.218516 31.268447 31.348971 31.420735 31.549178 31.724956 31.767820 32.074415 32.154725 32.184704 32.249258 32.322765 32.454897 32.524450 32.612446 32.864190 33.043717 33.227816 33.323057 33.507601 33.538346 33.652936 33.976136 34.072616 34.132837 34.185400 34.328233 34.374398 34.454216 34.633633 34.658143 34.720085 34.786865 34.964558 35.224110 35.365436 35.443084 35.754889 35.867021 36.031643 36.248219 36.319922 36.401477 36.502432 36.587944 36.671195 36.718774 36.951829 37.095422 37.254964 37.530985 37.637786 37.648698 37.881275 38.077876 38.205836 38.320831 38.412299 38.568832 38.607378 38.735234 38.832905 38.929752 39.061194 39.124607 39.189991 39.335616 39.399856 39.485595 39.500439 39.585833 39.679099 39.794610 39.834405 39.860323 40.100110 40.186333 40.282529 40.284340 40.390489 40.431222 40.466127 40.591665 40.645555 40.687012 40.704085 40.744166 40.870283 40.912843 41.052243 41.094426 41.203567 41.251261 41.322451 41.420957 41.503656 41.535768 41.683736 41.808781 41.868372 41.996477 42.035813 42.050535 42.221171 42.302200 42.321096 42.391057 42.415107 42.502679 42.598660 42.735105 42.772894 42.863248 42.940614 43.000175 43.043897 43.084790 43.137904 43.196374 43.207007 43.319913 43.410493 43.559497 43.574386 43.682947 43.779781 43.853717 43.915814 43.979467 44.174489 44.253987 44.351680 44.472366 44.682512 44.779695 44.830811 44.905041 44.984504 45.065417 45.158011 45.293570 45.398650 45.612192 45.761031 45.841133 45.934425 46.021268 46.121985 46.258104 46.337050 46.413844 46.523029 46.624762 46.710807 46.783625 46.784814 46.891917 46.996445 47.104206 47.329690 47.423084 47.490527 47.631549 47.829973 47.964673 47.993471 48.071213 48.229198 48.453135 48.486363 48.631605 48.736195 49.020817 49.099050 49.145386 49.300165 49.348466 49.400116 49.485976 49.638429 49.714557 49.764249 49.965969 50.026342 50.114331 50.165780 50.276320 50.323791 50.445998 50.611668 50.706999 50.772288 50.877157 51.078114 51.140585 51.257917 51.339239 51.430858 51.680139 51.766075 51.843975 52.064778 52.189756 52.248024 52.293465 52.329408 52.488988 52.520616 52.736418 52.838727 52.932834 52.990661 53.142998 53.212482 53.262554 53.453010 53.528996 53.595798 53.637296 53.691028 53.753768 53.817507 53.834311 53.935884 54.025992 54.079448 54.155072 54.297104 54.368628 54.498448 54.558964 54.728747 54.777606 54.842316 54.898731 54.962896 55.105857 55.150556 55.333253 55.369984 55.462852 55.556313 55.690053 55.860564 55.943873 56.008887 56.076834 56.107174 56.128677 56.214597 56.290622 56.354085 56.428638 56.448358 56.654302 56.807651 56.889649 57.212101 57.345420 57.374994 57.474784 57.514950 57.593075 57.678846 57.701201 57.758670 57.786493 57.829973 57.924299 58.038507 58.122008 58.234595 58.371697 58.503714 58.555518 58.653856 58.731468 58.809162 58.917893 59.069132 59.090530 59.268548 59.443036 59.575127 59.722011 59.746095 59.823885 59.927102 60.152516 60.373055 60.519557 60.902885 61.114305 61.138870 61.242829 61.373014 61.457322 61.528610 61.603034 61.686401 61.996235 62.044095 62.197006 62.358611 62.392221 62.653258 62.822269 62.909849 63.400877 63.527953 63.661208 63.798906 64.059946 64.157847 64.380921 64.428330 64.911711 65.192145 65.443093 65.626292 65.764570 65.924000 66.185850 66.312346 66.526024 66.621911 66.931798 67.126584 67.255257 67.449344 67.546615 67.761643 68.239004 68.480876 68.531299 68.740119 69.074994 69.438616 69.678014 69.775681 69.857150 70.148204 70.349285 70.512993 70.668565 71.036688 71.100458 71.146707 71.202097 71.345376 71.560876 71.809347 71.816228 71.943674 72.022285 72.027671 72.066990 72.213277 72.421865 72.996528 73.062525 73.403507 73.919187 74.101850 74.294215 74.531488 75.219374 75.617367 76.296630 76.472559 76.560774 77.080562 77.277253 77.605906 77.724566 77.832388 77.876193 78.069118 78.291767 78.406795 78.912085 78.999799 79.344583 79.526425 79.753857 79.876261 80.078205 80.217496 80.350844 80.487195 80.708261 80.757212 81.025082 81.354615 82.063946 82.323530 82.697716 83.239176 83.263684 83.504953 83.996864 84.242802 84.302833 84.795085 84.946503 85.004056 85.389712 85.693999 85.852127 85.912951 86.368827 86.662547 86.951550 87.312790 87.600074 87.808691 87.974406 88.456676 89.011726 89.104276 89.844941 89.884482 90.434668 90.943433 91.004463 91.442768 91.800349 92.394341 92.788869 93.135187 93.639102 94.011527 94.286395 94.767201 95.250913 95.977972 96.167326 96.716983 96.871923 98.065879 98.707911 99.120432 99.413021 99.936635 100.475164 100.479980 100.513094 100.616099 103.642354 103.847178 105.069693 106.741295 106.926567 107.700667 107.926861 108.602293 109.733331 110.072546 111.280480 112.420607 114.658910 115.251382 116.253587 116.369083 117.017692 117.019080 118.519129 118.530788 120.293203 120.408220 120.627437 123.693109 128.945214 132.393356 138.146670 140.434812 140.491996 140.723641 141.747627 141.767688 142.603590 144.347090 144.640865 148.083829 162.135579 189.499832 319.335623 322.231087 328.358711 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -26.40161401 -718.424853 0 GEOMETRY CONVERGED 0.00000000022825 0.00024093864011 0.00082837408499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 H H N C C C N Cu C H C H H H H H H H C C C C C C C C H C H C H H C C C H H H H H H H H H H H H C C C H C H C H H C C C C H C H C H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H 0.0304 0.1248 -0.6562 0.1517 -0.0801 0.1479 -0.7062 0.4026 -0.1044 0.0783 -0.1052 0.0487 0.0924 0.0333 0.0643 0.0929 0.0982 0.0341 0.1512 -0.0383 -0.0304 -0.0410 -0.3429 -0.0385 -0.3513 -0.0770 0.0983 -0.0735 0.2078 -0.0930 0.0922 0.2142 -0.0641 -0.0940 -0.1048 0.0474 0.0308 0.0526 0.0486 0.1262 0.0332 0.0312 0.0429 0.0529 0.1137 0.0502 0.0399 -0.0319 -0.0324 -0.0279 0.0679 -0.0277 0.0668 -0.1015 0.0684 0.0682 -0.0959 -0.0420 -0.0423 -0.0355 0.0720 -0.0353 0.0721 -0.0539 0.0495 0.0496 0.1740 0.0425 0.0574 0.0368 0.0472 -0.0958 -0.0421 -0.0354 -0.0541 -0.0354 -0.0422 0.0720 0.0496 0.0488 0.0496 0.0720 0.0679 -0.1016 -0.0279 -0.0323 -0.1050 -0.0314 -0.0277 0.0684 0.0673 0.1019 0.0670 -0.0789 -0.0494 -0.0559 0.1450 -0.0476 -0.0437 0.0964 -0.3401 -0.5393 -0.3140 -0.0980 0.2016 -0.0663 0.1920 -0.1325 -0.0827 0.0569 0.0514 0.0337 0.0295 0.0440 0.3219 0.2405 0.2236 0.9179 0.8198 1.8426 1.3677 1.3745 1.3663 1.8404 2.4959 1.2792 0.8679 1.2820 0.8996 0.8578 0.9063 0.8701 0.8559 0.8516 0.9038 1.3514 1.4505 1.4482 1.4412 1.4682 1.4396 1.4792 1.4669 0.8441 1.2393 0.7623 1.3224 0.8508 0.7561 1.2412 1.3091 1.4872 0.8983 0.9128 0.8964 0.8992 0.8185 0.9166 0.9127 0.9030 0.8962 0.8323 0.8970 0.9084 1.4045 1.4048 1.4039 0.8759 1.4037 0.8770 1.4820 0.8757 0.8759 1.4834 1.4090 1.4092 1.3907 0.8732 1.3906 0.8732 1.3966 0.8983 0.8983 0.7676 0.9031 0.8920 0.9081 0.9002 1.4833 1.4090 1.3907 1.3967 1.3906 1.4091 0.8733 0.8983 0.8996 0.8982 0.8733 0.8763 1.4818 1.4036 1.4045 1.4880 1.4053 1.4035 0.8758 0.8764 0.8408 0.8774 1.4647 1.4375 1.4490 1.3566 1.4517 1.4397 0.8483 1.4670 1.6402 1.4564 1.3163 0.7676 1.2414 0.7765 1.3482 1.2380 0.8927 0.8940 0.9108 0.9201 0.9042 0.6101 0.6915 0.7104 0.0516 0.0554 3.7392 2.3677 2.6521 2.3750 3.7896 6.4333 2.7861 0.0538 2.7838 0.0517 0.0499 0.0605 0.0655 0.0512 0.0502 0.0620 2.3968 2.5089 2.5034 2.5373 2.7946 2.5364 2.7924 2.5276 0.0576 2.7926 0.0299 2.7296 0.0569 0.0297 2.7814 2.7436 2.5341 0.0543 0.0565 0.0509 0.0522 0.0553 0.0502 0.0562 0.0541 0.0509 0.0540 0.0528 0.0516 2.5649 2.5652 2.5610 0.0562 2.5610 0.0561 2.5371 0.0559 0.0559 2.5298 2.5706 2.5706 2.5815 0.0548 2.5816 0.0547 2.5943 0.0521 0.0521 0.0584 0.0544 0.0505 0.0552 0.0527 2.5298 2.5707 2.5815 2.5943 2.5816 2.5707 0.0547 0.0521 0.0517 0.0521 0.0547 0.0559 2.5375 2.5612 2.5654 2.5334 2.5636 2.5612 0.0558 0.0563 0.0574 0.0556 2.5321 2.5493 2.5283 2.3956 2.5175 2.5414 0.0553 2.7933 3.8669 2.7777 2.7406 0.0308 2.7834 0.0315 2.7432 2.8031 0.0503 0.0546 0.0555 0.0504 0.0518 0.0680 0.0680 0.0659 0.0000 0.0000 0.0743 0.1130 0.0535 0.1107 0.0762 9.6682 0.0392 0.0000 0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1006 0.0789 0.0788 0.0625 0.0801 0.0625 0.0798 0.0825 0.0000 0.0415 0.0000 0.0410 0.0000 0.0000 0.0415 0.0412 0.0835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0625 0.0624 0.0630 0.0000 0.0630 0.0000 0.0823 0.0000 0.0000 0.0827 0.0624 0.0624 0.0632 0.0000 0.0632 0.0000 0.0630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0827 0.0624 0.0632 0.0630 0.0632 0.0624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0823 0.0630 0.0625 0.0836 0.0624 0.0630 0.0000 0.0000 0.0000 0.0000 0.0822 0.0626 0.0786 0.1028 0.0784 0.0626 0.0000 0.0798 0.0322 0.0798 0.0411 0.0000 0.0415 0.0000 0.0411 0.0416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -22.517 2.00 7 A 75.54 7.91 7.14 5.11 1.35 1.31 -1.11 1 1 1 1 2 1 2 S S S S S P:x S -18.911 -6.661 -6.661 -6.661 -4.834 -7.381 10.544 2.00 1.00 1.00 1.00 1.00 1.00 0.00 63 60 59 58 117 63 58 N H H H Cu N H -22.249 2.00 8 A 16.37 13.56 10.02 7.72 7.71 6.46 6.44 5.07 5.07 4.03 2.79 2.79 2.28 2.27 1.88 1.44 1.08 1.08 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 99 93 102 100 104 103 101 94 98 105 97 95 86 96 87 81 84 85 106 110 C C C C C C C C C C C C C C C C C C C C -22.242 2.00 9 A 16.66 14.02 9.69 7.78 7.77 6.39 6.38 5.28 5.28 3.63 2.92 2.92 2.40 2.39 2.04 1.35 1.12 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 86 87 81 84 85 82 83 88 89 76 91 90 99 92 93 102 100 104 C C C C C C C C C C C C C C C C C C -21.843 2.00 10 A 8.70 7.06 6.77 5.44 5.43 4.59 4.59 4.50 4.39 4.34 3.90 3.11 3.05 2.95 2.95 2.38 2.38 2.03 2.02 2.01 2.01 1.96 1.93 1.92 1.63 1.54 1.52 1.22 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 105 93 102 94 98 97 95 96 106 110 76 87 107 81 109 89 88 74 72 90 91 92 103 101 64 71 70 61 108 C C C C C C C C C C C C C C C C C C C C C C C C C C C N C -21.806 2.00 11 A 8.27 8.10 7.00 5.85 5.85 5.16 5.16 5.13 3.78 3.59 3.49 3.47 3.18 2.82 2.81 2.67 2.67 2.36 2.36 2.35 1.88 1.85 1.53 1.50 1.48 1.31 1.30 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 81 76 87 89 88 90 91 92 102 105 74 72 93 82 83 94 98 97 95 96 71 70 62 106 110 103 101 86 C C C C C C C C C C C C C C C C C C C C C C N C C C C C -21.466 2.00 12 A 5.58 5.36 3.83 3.76 3.48 3.48 3.40 3.34 3.32 3.01 2.98 2.92 2.91 2.88 2.54 2.54 2.23 2.21 2.13 2.04 2.04 1.99 1.94 1.77 1.77 1.74 1.73 1.73 1.72 1.70 1.69 1.53 1.49 1.49 1.44 1.28 1.21 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 107 109 106 110 104 100 71 70 99 64 108 101 103 96 95 97 74 72 105 84 85 69 86 98 94 65 66 83 82 102 92 111 90 91 112 61 76 88 89 81 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N C C C C -21.372 2.00 13 A 6.01 5.87 5.54 5.48 4.50 3.68 3.42 3.32 3.26 3.24 3.23 3.23 3.23 2.73 2.71 2.26 2.25 2.21 2.06 2.04 1.94 1.94 1.92 1.92 1.84 1.76 1.64 1.64 1.35 1.22 1.22 1.15 1.15 1.15 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 71 70 74 72 76 86 107 106 109 110 84 85 62 105 66 92 61 99 83 82 100 104 90 91 69 75 64 73 96 103 101 88 89 95 97 C C C C C C C C C C C C N C C C N C C C C C C C C C C C C C C C C C C -20.437 2.00 14 A 20.07 19.80 13.80 13.76 5.43 5.38 4.88 4.83 4.75 4.41 -2.47 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 111 112 107 109 113 115 116 114 110 106 108 C C C C C C C C C C C -20.414 2.00 15 A 20.60 19.86 13.87 13.69 5.52 5.33 4.87 4.74 4.67 4.35 -2.28 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 75 73 71 70 80 78 79 77 72 74 69 C C C C C C C C C C C -20.303 2.00 16 A 8.76 8.62 8.09 5.97 5.78 5.42 3.41 3.23 3.04 2.78 2.73 2.58 2.55 2.29 2.09 1.99 1.92 1.92 1.90 1.90 1.76 1.74 1.72 1.64 1.57 1.29 1.29 1.29 1.28 1.20 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 105 99 102 76 86 81 96 65 112 64 111 93 108 92 73 66 97 95 100 104 69 109 87 75 107 90 91 85 84 70 106 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -20.216 2.00 17 A 8.90 8.84 6.64 6.00 5.97 4.39 4.06 3.89 3.82 3.27 2.83 2.63 2.54 2.26 2.21 2.11 2.11 2.09 1.66 1.66 1.62 1.43 1.43 1.42 1.42 1.31 1.27 1.15 1.14 1.14 1.12 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 86 81 76 99 102 105 73 92 75 87 112 96 111 70 93 90 91 71 85 84 109 66 97 107 95 69 78 82 80 83 100 104 77 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -19.576 2.00 18 A 9.61 9.44 9.42 7.80 4.32 4.31 4.17 4.09 3.67 3.60 3.24 3.23 3.15 3.08 3.08 3.08 2.84 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 111 93 112 96 115 105 113 99 114 116 103 101 110 97 95 106 102 87 C C C C C C C C C C C C C C C C C C -19.555 2.00 19 A 10.03 8.66 8.66 8.26 4.98 4.03 3.79 3.72 3.50 3.43 3.37 3.34 3.28 3.24 3.23 3.22 2.67 1.49 1.48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 87 75 73 92 76 86 78 80 72 74 83 82 77 90 91 79 81 111 112 C C C C C C C C C C C C C C C C C C C -19.494 2.00 20 A 18.00 8.46 7.40 5.49 4.52 3.50 3.32 3.29 3.26 3.25 3.11 2.19 2.16 2.04 1.66 1.65 1.56 1.55 1.51 1.38 1.35 1.16 1.09 1.06 -1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S S S S S P:x P:y S S S S S S S S S P:x P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -7.381 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 65 64 66 108 69 67 62 75 61 73 68 111 112 61 62 93 77 79 80 78 96 116 114 113 64 64 C C C C C C N C N C C C C N N C C C C C C C C C C C -19.087 2.00 21 A 12.52 12.52 11.52 11.51 11.20 11.18 9.61 9.60 2.42 2.26 1.67 1.67 -1.55 -1.53 1.52 1.51 -1.23 -1.19 1.14 1.13 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 S S S S S S S S P:z P:z S S P:z P:z S S P:z P:z S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 11.972 11.972 -6.661 -6.661 11.972 11.972 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 100 104 98 94 101 103 95 97 93 99 45 46 99 93 44 40 102 96 47 49 41 43 C C C C C C C C C C H H C C H H C C H H H H -19.083 2.00 22 A 12.34 12.33 11.74 11.72 10.98 10.96 9.81 9.79 2.38 2.34 -1.67 1.66 1.65 1.54 1.54 -1.45 -1.34 1.12 1.12 1.11 1.10 -1.10 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 S S S S S S S S P:z P:z P:z S S S S P:z P:z S S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 11.972 -6.661 -6.661 -6.661 -6.661 11.972 11.972 -6.661 -6.661 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 85 84 88 89 83 82 91 90 86 87 86 30 29 31 32 87 81 27 28 34 33 92 C C C C C C C C C C C H H H H C C H H H H C -18.947 2.00 23 A 7.32 6.86 6.78 5.53 5.38 4.54 3.39 3.13 3.10 3.03 2.86 2.78 1.68 1.62 1.60 1.57 1.38 1.35 1.32 1.32 1.17 1.11 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S P:y P:x S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 69 66 108 68 64 67 93 96 87 105 92 76 75 73 62 61 111 79 112 77 116 114 80 113 78 C C C C C C C C C C C C C C N N C C C C C C C C C -18.900 2.00 24 A 12.70 12.68 12.15 12.14 11.39 11.36 9.97 9.96 1.52 1.52 -1.43 1.27 1.26 -1.14 -1.03 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 S S S S S S S S S S P:z S S P:z P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 11.972 -6.661 -6.661 11.972 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 97 95 94 98 101 103 100 104 43 41 96 47 49 102 93 C C C C C C C C H H C H H C C -18.895 2.00 25 A 12.54 12.44 11.97 11.88 11.62 11.57 10.25 10.17 1.51 1.50 -1.29 1.29 1.29 -1.27 1.11 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 S S S S S S S S S S P:z S S P:z P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 11.972 -6.661 -6.661 11.972 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 91 90 88 89 82 83 84 85 34 33 81 27 28 92 81 C C C C C C C C H H C H H C C -18.598 2.00 26 A 6.44 5.53 5.52 5.29 4.57 4.53 3.68 2.69 2.66 2.32 2.29 2.27 2.23 2.17 2.04 1.96 1.88 1.87 1.82 1.62 1.50 1.48 1.48 1.41 1.27 1.25 1.25 1.19 1.14 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 92 81 87 96 102 93 65 84 85 62 88 89 104 100 68 86 98 94 61 99 70 76 71 67 91 90 109 105 107 95 97 C C C C C C C C C N C C C C C C C C N C C C C C C C C C C C C -18.398 2.00 27 A 9.96 9.65 5.06 4.63 4.55 4.30 3.81 3.49 3.25 2.70 2.46 2.07 2.03 2.00 1.94 1.93 1.86 1.86 1.55 1.51 1.45 1.42 1.41 1.40 1.24 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S P:x S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -18.911 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -14.091 -14.091 -5.593 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 0.67 2.00 67 68 102 96 64 66 81 92 93 99 87 104 86 100 62 61 98 94 84 85 6 10 88 89 66 110 C C C C C C C C C C C C C C N N C C C C H H C C C C -18.153 2.00 28 A 19.33 18.88 10.48 10.17 5.93 5.28 3.98 3.52 3.22 3.00 -1.89 1.77 1.12 1.05 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S S S S P:z P:z S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00 1.00 106 110 109 107 115 113 114 116 111 112 105 105 57 50 39 C C C C C C C C C C C C H H H -18.102 2.00 29 A 19.40 19.24 10.34 10.34 5.03 4.89 4.30 4.08 3.25 3.13 -1.77 1.67 1.02 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S P:z P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00 74 72 71 70 78 80 79 77 75 73 76 76 13 11 C C C C C C C C C C C C H H -17.734 2.00 30 A 9.11 8.03 4.95 4.54 3.87 3.37 3.14 3.12 2.78 2.65 2.48 2.36 2.15 1.83 1.83 1.70 1.70 1.70 1.67 1.67 1.63 1.33 1.31 1.27 1.27 1.26 1.25 1.23 1.21 1.16 1.16 1.15 1.11 1.11 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:x S S S P:y S S S S S S S S S P:y S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -5.593 -14.091 -14.091 -18.911 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -6.661 -6.661 -6.661 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 68 67 69 76 86 108 62 105 66 99 92 61 64 83 82 96 81 70 71 72 74 10 62 88 89 101 103 107 6 110 102 109 8 9 3 106 C C C C C C N C C C C N C C C C C C C C C H N C C C C C H C C C H H H C -17.633 2.00 31 A 10.30 6.72 4.96 4.17 3.92 3.79 3.64 3.36 2.88 2.85 2.18 2.17 2.13 2.08 1.79 1.79 1.72 1.63 1.63 1.61 1.49 1.42 1.41 1.31 1.31 1.23 1.20 1.14 1.14 1.13 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S P:y S S S S S S S P:x S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -18.911 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -14.091 -14.091 -14.091 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 67 68 105 108 76 61 99 69 86 62 96 64 107 109 101 103 92 70 71 66 6 83 82 110 3 106 5 94 98 102 72 74 C C C C C N C C C N C C C C C C C C C C H C C C H C H C C C C C -17.167 2.00 32 A 21.02 15.19 14.10 3.64 3.32 2.42 2.24 2.22 2.21 2.13 2.07 2.00 1.77 1.75 1.60 -1.17 1.10 1.08 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S P:y P:y P:x S S S P:x S S S S S P:y S S S S -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -14.091 -14.091 -6.661 -6.661 11.972 -14.091 -6.661 -14.091 -14.091 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 2.00 2.00 1.00 1.00 0.00 2.00 1.00 2.00 2.00 65 68 67 66 64 64 8 9 3 66 5 105 76 10 6 64 99 7 109 107 C C C C C C H H H C H C C H H C C H C C -17.000 2.00 33 A 18.92 18.48 12.61 11.31 3.77 3.25 2.51 2.33 2.27 2.25 2.19 2.15 2.10 1.75 1.69 1.62 1.60 1.46 1.21 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:y S S P:x S S S S S S S S S S S P:z P:z -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 0.67 116 115 79 80 112 53 54 75 56 55 23 57 25 24 35 22 21 26 114 112 75 C C C C C H H C H H H H H H H H H H C C C -16.986 2.00 34 A 20.99 20.13 9.88 9.73 5.68 3.48 3.15 2.88 2.79 2.63 2.54 2.45 1.72 1.70 1.67 -1.51 1.31 1.19 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S P:y S S S P:x S S S S S S P:y S S S S -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 -6.661 -6.661 -6.661 -14.091 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 113 114 77 78 111 37 2 39 73 36 1 38 17 19 18 111 15 16 20 115 C C C C C H H H C H H H H H H C H H H C -16.926 2.00 35 A 15.20 13.43 8.39 7.18 7.17 5.23 4.34 4.01 3.57 2.66 2.13 2.01 1.92 1.64 1.44 1.33 1.22 1.16 1.10 1.06 1.02 1.01 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S P:x S S P:y S S S S S S S S S P:x S P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 77 78 114 79 113 80 116 73 115 17 111 15 16 20 37 19 23 18 36 38 75 22 73 C C C C C C C C C H C H H H H H H H H H C H C -16.909 2.00 36 A 14.51 12.16 8.65 8.63 7.87 6.51 3.76 2.76 2.55 2.13 1.94 1.74 1.72 1.65 1.63 1.55 1.47 1.27 1.13 1.12 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:x S S P:x S P:y S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 80 79 116 115 78 77 113 75 114 23 73 26 112 24 22 53 21 25 17 54 55 56 C C C C C C C C C H C H C H H H H H H H H H -16.170 2.00 37 A 4.05 3.93 3.78 3.05 2.99 2.98 2.88 2.81 2.21 2.20 2.11 1.98 1.91 1.78 1.67 1.55 1.53 1.49 1.36 1.35 1.35 1.32 1.31 1.31 1.30 1.24 1.23 1.17 1.13 1.12 1.10 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:x S P:y S S S S S S S S S P:x P:x S S S S S P:x S S P:x S P:x S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 102 96 99 81 108 92 86 61 69 62 68 106 67 94 98 64 66 93 100 93 105 89 105 74 88 110 97 103 87 101 72 104 104 76 C C C C C C C N C N C C C C C C C C C C C C C C C C C C C C C C C C -16.033 2.00 38 A 4.93 4.47 4.28 3.52 3.38 3.18 2.82 2.74 2.39 2.37 2.24 2.19 2.02 2.01 1.89 1.75 1.72 1.56 1.54 1.33 1.32 1.27 1.26 1.22 1.20 1.18 1.16 1.16 1.12 1.10 1.06 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S P:y S S P:x P:y S P:x P:y S P:y P:x P:y P:x P:y P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 81 92 65 102 86 96 106 69 99 100 74 87 85 89 108 94 88 93 91 72 84 101 87 103 64 62 4 76 105 83 93 86 71 C C C C C C C C C C C C C C C C C C C C C C C C C N H C C C C C C -16.009 2.00 39 A 5.59 5.22 4.65 4.25 4.13 4.04 3.49 3.48 3.22 3.20 2.95 2.46 2.29 2.01 1.87 1.69 1.64 1.63 1.61 1.30 1.26 1.22 1.20 1.20 1.18 1.15 1.13 1.12 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S P:z S S S S P:z P:z S S S P:z P:x S P:z S P:x S S P:z S S S S S S -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -14.091 -6.661 -14.091 -6.661 -14.091 -14.091 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 0.67 1.00 0.67 2.00 0.67 2.00 1.00 0.67 2.00 1.00 2.00 1.00 2.00 2.00 110 105 104 109 102 107 115 101 106 108 99 100 103 113 93 109 48 111 95 103 114 50 112 112 45 98 47 74 97 C C C C C C C C C C C C C C C C H C C C C H C C H C H C C -15.981 2.00 40 A 4.90 4.78 4.66 4.61 4.23 3.96 3.95 3.73 3.38 3.23 3.06 2.91 2.84 2.56 1.99 1.86 1.84 1.50 1.41 1.31 1.23 1.21 1.21 1.15 1.14 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S S P:z S S S S S P:z S P:z P:z S S S P:y S S S S P:y S -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -5.593 -6.661 -6.661 -6.661 -14.091 -5.593 -14.091 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 2.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 0.67 2.00 81 72 84 76 70 71 86 83 78 74 85 82 69 80 87 73 91 11 90 70 28 29 13 88 82 73 C C C C C C C C C C C C C C C C C H C C H H H C C C -15.629 2.00 41 A 6.29 6.26 5.93 4.56 4.11 3.94 3.70 3.56 3.54 3.26 3.24 1.93 1.77 1.61 1.60 1.55 1.52 1.50 1.48 1.41 1.39 1.37 1.31 1.25 1.23 1.20 1.13 1.12 1.11 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S S P:z S S P:z S S P:z S P:x S P:x S S S S P:x S P:x S S S P:x S P:x S P:z -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -6.661 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -6.661 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 1.00 0.67 1.00 1.00 2.00 2.00 0.67 1.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 97 93 95 94 98 99 110 106 96 103 101 108 115 94 43 98 41 40 109 100 109 44 107 107 112 113 100 104 104 111 111 C C C C C C C C C C C C C C H C H H C C C H C C C C C C C C C -15.613 2.00 42 A 6.06 5.82 5.66 4.43 4.12 3.98 3.90 3.63 3.16 2.88 2.86 2.01 1.98 1.72 1.70 1.58 1.55 1.52 1.51 1.50 1.44 1.42 1.36 1.29 1.29 1.24 1.17 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S S S P:z P:z S S S P:z P:y S S S S P:y S S P:y S P:z P:y S S P:y S -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -6.661 -14.091 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 0.67 2.00 2.00 1.00 2.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 2.00 2.00 0.67 2.00 90 91 87 89 88 72 74 86 92 83 82 78 69 88 70 80 33 71 71 34 32 70 31 73 89 73 75 84 85 C C C C C C C C C C C C C C C C H C C H H C H C C C C C C -15.377 2.00 43 A 3.97 3.49 3.42 3.34 3.25 2.87 2.36 2.29 2.27 2.19 2.18 2.08 1.98 1.94 1.89 1.35 1.30 1.26 1.24 1.16 1.09 1.06 1.04 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S S S P:y S S S S S S S S S P:x S S S S S P:x S S -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 61 93 105 96 64 66 62 87 107 92 76 108 109 68 67 71 97 70 100 104 102 98 94 69 116 N C C C C C N C C C C C C C C C C C C C C C C C C -15.191 2.00 44 A 4.51 4.10 3.55 3.42 3.18 3.13 2.73 2.13 2.01 1.72 1.63 1.53 1.48 1.45 1.43 1.37 1.33 1.28 1.21 1.19 1.12 1.03 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y S S S P:x S S S P:x S P:z S S S S P:z P:z S S P:z S S -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 69 65 76 62 87 108 92 61 105 93 71 64 96 70 70 7 77 79 107 74 116 91 71 107 114 C C C N C C C N C C C C C C C H C C C C C C C C C -15.022 2.00 45 A 6.85 6.74 6.73 6.53 5.63 5.62 5.40 5.37 4.76 4.51 2.50 2.07 1.79 1.71 1.70 1.70 1.68 1.65 1.65 1.60 1.59 1.57 1.56 1.55 1.50 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:z P:z P:z P:z S P:x S P:x S P:y P:x S S S S P:x S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 104 100 94 98 103 97 101 95 96 102 93 99 43 101 41 97 49 99 103 47 45 40 46 95 44 102 C C C C C C C C C C C C H C H C H C C H H H H C H C -15.013 2.00 46 A 6.88 6.76 6.65 6.46 5.68 5.54 5.46 5.29 5.09 4.29 2.65 1.97 1.79 1.77 1.69 1.68 1.65 1.60 1.59 1.59 1.56 1.54 1.48 1.39 1.25 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:z P:z P:z P:z P:y S S S P:y S S P:y S S S P:y P:x P:x S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 2.00 84 85 89 88 82 90 83 91 81 92 86 87 91 33 27 34 82 28 29 83 30 32 31 90 87 86 72 C C C C C C C C C C C C C H H H C H H C H H H C C C C -14.809 2.00 47 A 4.80 4.33 4.24 3.81 2.82 2.63 2.23 2.21 2.14 2.10 2.09 2.08 2.05 2.00 1.74 1.72 1.70 1.68 1.66 1.55 1.33 1.31 1.13 1.02 1.01 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:z S S S S S S S S S P:z P:z P:z P:x P:z P:z P:x P:x S P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 93 112 111 96 99 98 114 116 115 95 113 97 101 103 102 109 94 95 94 100 111 97 105 41 107 42 43 C C C C C C C C C C C C C C C C C C C C C C C H C H H -14.779 2.00 48 A 4.51 4.08 4.07 3.59 3.05 2.33 2.31 2.28 2.09 2.08 2.06 2.05 2.04 2.02 1.99 1.87 1.70 1.54 1.51 1.47 1.37 1.29 1.24 1.09 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:z S S S S S S S S S P:z P:y P:z P:z P:z P:z P:y P:z P:y S S -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 87 73 75 92 86 89 80 78 77 79 81 90 91 82 83 84 88 88 71 90 73 91 85 76 33 34 C C C C C C C C C C C C C C C C C C C C C C C C H H -14.495 2.00 49 A 3.21 3.21 2.45 2.15 1.95 1.88 1.80 1.78 1.77 1.75 1.54 1.54 1.36 1.35 1.34 1.30 1.28 1.26 1.23 1.21 1.20 1.19 1.10 1.04 1.04 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:y S S S P:z S S P:z P:z S S P:z P:z P:z P:x P:y P:z P:z S P:z S P:z P:y P:z -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -7.381 -5.593 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 0.67 2.00 0.67 1.00 0.67 66 64 108 69 112 111 73 109 75 102 103 71 99 81 107 100 83 61 65 70 101 68 84 86 82 62 104 C C C C C C C C C C C C C C C C C N C C C C C C C N C -14.344 2.00 50 A 2.79 2.30 2.29 2.26 2.13 2.10 2.06 2.01 1.99 1.85 1.84 1.79 1.79 1.78 1.75 1.71 1.62 1.57 1.50 1.48 1.47 1.46 1.45 1.43 1.38 1.36 1.26 1.23 1.22 1.22 1.12 1.11 1.10 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:z S S S S P:z P:z P:y S S P:z S P:y P:x P:x S S P:y P:z S S S S S S S P:x P:y S -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -7.381 -14.091 -14.091 -5.593 -14.091 -5.593 -7.381 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -6.661 -14.091 -6.661 -6.661 -5.593 -5.593 -6.661 0.67 0.67 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 1.00 2.00 2.00 0.67 2.00 0.67 1.00 0.67 2.00 2.00 0.67 0.67 2.00 2.00 2.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 83 82 103 76 105 84 73 75 81 112 101 85 62 102 111 100 86 81 61 102 65 99 69 104 84 85 104 29 100 30 45 108 70 46 C C C C C C C C C C C C N C C C C C N C C C C C C C C H C H H C C H -13.950 2.00 51 A 4.37 4.25 3.02 2.86 2.67 2.04 2.00 1.79 1.78 1.73 1.69 1.68 1.67 1.52 1.48 1.47 1.46 1.43 1.41 1.41 1.41 1.40 1.37 1.37 1.36 1.34 1.19 1.18 1.13 1.04 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:y S S S S P:z P:x P:x P:y P:z P:y S P:x S S P:x P:y S S P:z P:z S S P:z S P:z P:z P:z -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -18.911 -5.593 -6.661 -14.091 -5.593 -5.593 -18.911 -14.091 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 1.00 2.00 0.67 0.67 2.00 2.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 64 66 105 76 65 106 110 74 72 110 65 109 71 107 66 61 64 50 68 102 81 62 67 106 74 48 13 83 11 70 82 103 C C C C C C C C C C C C C C C N C H C C C N C C C H H C H C C C -13.530 2.00 52 A 4.39 3.47 3.28 3.17 3.02 2.80 2.23 2.12 2.11 1.97 1.94 1.88 1.84 1.80 1.78 1.77 1.72 1.56 1.56 1.49 1.47 1.39 1.38 1.36 1.33 1.31 1.30 1.27 1.26 1.15 1.09 1.09 1.07 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z S P:z S P:z S P:y S S S P:x P:x S S P:y P:z S S P:z P:z S S P:z P:x P:x P:x P:x P:z P:x S P:z S P:z -7.381 -7.381 -5.593 -6.661 -5.593 -6.661 -5.593 -14.091 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 -14.091 -6.661 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -18.911 -5.593 1.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 0.67 1.00 1.00 2.00 0.67 0.67 2.00 1.00 0.67 0.67 2.00 2.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 61 62 106 50 110 48 107 65 69 13 7 105 108 93 106 11 108 72 74 110 70 74 66 72 94 64 112 111 99 97 69 76 98 62 109 N N C H C H C C C H H C C C C H C C C C C C C C C C C C C C C C C N C -13.503 2.00 53 A 5.65 4.74 4.02 3.45 3.18 2.91 2.54 2.50 2.48 2.29 2.19 2.18 2.04 1.84 1.78 1.77 1.75 1.74 1.61 1.57 1.49 1.34 1.22 1.22 1.16 1.13 1.10 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:y P:z S S P:z S S P:x P:x P:z S S P:y P:z P:z P:y P:z S P:z P:z P:z S P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 0.67 0.67 87 86 88 91 89 92 90 33 34 85 32 31 93 99 84 28 27 90 82 94 89 97 4 98 74 72 76 96 83 C C C C C C C H H C H H C C C H H C C C C C H C C C C C C -13.498 2.00 54 A 4.50 4.21 3.46 2.98 2.69 2.44 2.41 2.33 2.23 2.15 1.90 1.88 1.81 1.80 1.76 1.72 1.65 1.50 1.49 1.46 1.42 1.37 1.31 1.30 1.30 1.26 1.22 1.11 1.09 1.05 1.05 1.04 1.04 1.03 1.02 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:z P:x P:y P:y P:z P:z S S S S P:z P:z P:x P:z P:z P:z P:y P:z P:y S P:x S P:z P:x P:z S S S S S P:z S S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 93 99 94 97 98 96 87 86 104 95 41 43 44 40 88 100 61 85 91 101 62 89 92 49 95 47 84 98 90 46 34 42 33 31 103 45 32 C C C C C C C C C C H H H H C C N C C C N C C H C H C C C H H H H H C H H -13.419 2.00 55 A 8.79 8.06 5.19 5.10 4.55 3.65 3.55 3.48 2.72 2.56 1.96 1.90 1.89 1.88 1.68 1.50 1.44 1.39 1.35 1.33 1.28 1.28 1.23 1.22 1.20 1.14 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:x P:x P:z S S P:y S P:x S P:y S S P:x P:z P:x S P:y S S S S S -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -14.091 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 0.67 2.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 0.67 1.00 1.00 1.00 1.00 2.00 111 112 109 107 105 110 106 108 51 52 115 116 111 114 114 113 110 112 109 116 115 113 1 56 38 55 106 C C C C C C C C H H C C C C C C C C C C C C H H H H C -13.364 2.00 56 A 8.74 8.33 5.28 5.14 4.34 3.74 3.44 3.16 2.89 2.67 1.86 1.84 1.80 1.62 1.57 1.45 1.44 1.40 1.30 1.29 1.28 1.23 1.23 1.19 1.18 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:y P:y P:z S S P:y S S P:y S P:x S S P:x P:x S S S P:y S S P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -14.091 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 2.00 0.67 75 73 70 71 76 74 72 69 14 12 73 77 79 75 80 80 78 72 78 77 26 20 21 79 16 74 79 C C C C C C C C H H C C C C C C C C C C H H H C H C C -12.821 2.00 57 A 3.71 3.11 2.98 2.87 2.39 2.33 2.24 2.15 2.11 1.84 1.74 1.70 1.68 1.64 1.61 1.61 1.55 1.53 1.53 1.32 1.20 1.18 1.17 1.15 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:z P:y P:y P:y P:z P:x P:x P:z P:x P:x S S P:y P:z P:y P:y S S S S S P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 2.00 0.67 64 66 105 76 72 65 62 63 106 65 102 74 96 61 13 11 92 110 81 68 42 50 48 4 64 73 C C C C C C N N C C C C C N H H C C C C H H H H C C -12.652 2.00 58 A 4.67 3.69 3.51 3.38 3.25 2.77 2.57 2.54 2.07 1.47 1.20 1.18 1.18 1.17 1.10 1.08 1.07 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:y S P:y P:y S P:z S P:x P:z P:x P:x S P:z S S -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 105 63 96 102 76 42 92 81 4 106 58 98 97 111 100 40 101 46 44 C N C C C H C C H C H C C C C H C H H -12.577 2.00 59 A 29.98 11.85 8.42 8.27 2.24 1.70 1.33 1.21 1.21 1.12 1 1 1 1 2 2 1 1 1 1 P:y S P:z S S S P:z P:y P:z P:y -7.381 -6.661 -7.381 -6.661 10.544 10.544 -5.593 -5.593 -5.593 -5.593 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 0.67 0.67 63 58 63 59 58 59 108 92 105 81 N H N H H H C C C C -12.539 2.00 60 A 34.37 16.62 10.09 6.24 3.39 3.03 2.34 1.17 1 1 1 1 2 1 1 2 P:z S P:y S S P:x S S -7.381 -6.661 -7.381 -6.661 10.544 -7.381 -6.661 10.544 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 63 60 63 59 60 63 58 59 N H N H H N H H -12.409 2.00 61 A 6.51 3.99 3.36 3.08 3.03 2.89 2.65 2.58 2.55 2.31 2.11 1.65 1.58 1.54 1.51 1.47 1.46 1.45 1.35 1.33 1.28 1.27 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:y P:x P:x S P:y P:z P:z S P:z P:z P:z P:y P:x P:x S P:x P:y P:y P:y -7.381 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 63 64 61 66 65 62 69 58 62 70 69 59 76 63 66 71 108 96 42 67 68 75 85 N C N C C N C H N C C H C N C C C C H C C C C -12.393 2.00 62 A 7.09 4.95 3.55 2.84 2.36 2.28 2.19 2.18 2.09 1.89 1.76 1.73 1.68 1.65 1.61 1.44 1.30 1.27 1.27 1.21 1.19 1.15 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z S P:y P:x P:y S P:y P:y P:z P:z P:y P:x P:z P:y P:z P:z P:y P:y P:y -7.381 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 63 69 62 71 76 60 72 61 66 59 73 75 70 108 84 64 81 69 107 71 70 82 65 N C N C C H C N C H C C C C C C C C C C C C C -12.367 2.00 63 A 7.74 4.04 3.86 3.85 3.46 2.76 2.66 2.46 2.16 2.11 2.08 1.91 1.84 1.83 1.69 1.68 1.66 1.49 1.42 1.42 1.34 1.17 1.16 1.13 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:z P:z P:z P:x P:z P:x P:x P:z P:y S P:z P:x P:z P:y P:z P:z P:z P:x P:x P:y P:y P:z -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 108 109 105 107 63 61 69 112 109 106 111 110 71 59 102 107 76 63 116 99 70 100 104 72 75 62 C C C C N N C C C C C C C H C C C N C C C C C C C N -12.053 2.00 64 A 10.51 7.30 5.98 4.78 4.64 3.99 2.94 2.53 2.17 1.98 1.89 1.71 1.68 1.63 1.54 1.35 1.29 1.27 1.19 1.17 1.11 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:x P:x P:y P:x P:y P:y S S S P:y P:y S S P:x S S P:y P:y S S P:x S S -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -18.911 -14.091 -5.593 -7.381 -6.661 -6.661 -7.381 -14.091 -14.091 -7.381 -5.593 -18.911 -6.661 -5.593 -6.661 1.324 1.00 0.67 1.00 0.67 0.67 0.67 1.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 0.67 1.00 0.00 62 68 61 66 67 64 10 62 66 66 62 4 6 63 64 68 63 92 61 8 65 9 117 N C N C C C H N C C N H H N C C N C N H C H Cu -11.952 2.00 65 A 5.76 4.03 3.99 3.72 3.68 3.62 3.14 3.10 3.04 2.98 2.96 2.75 2.71 2.70 2.54 2.51 2.48 2.47 2.41 2.36 2.33 2.18 2.14 1.79 1.47 1.44 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S P:x S S P:x P:x P:x S S S S S S S S P:x P:x -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 42 40 44 47 49 96 95 97 94 99 98 105 101 103 96 99 93 100 104 46 45 41 43 102 93 98 111 H H H H H C C C C C C C C C C C C C C H H H H C C C C -11.937 2.00 66 A 4.74 3.54 3.48 3.38 3.26 3.13 2.77 2.71 2.67 2.63 2.59 2.56 2.54 2.53 2.50 2.46 2.38 2.27 2.10 2.02 2.02 2.00 1.92 1.82 1.53 1.51 1.42 1.26 1.22 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S P:y S S S S S S S S S P:y P:y S P:y P:y P:y S P:y P:x P:y -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -6.661 -6.661 -14.091 -14.091 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -7.381 -5.593 -14.091 -5.593 -5.593 -7.381 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 0.67 2.00 0.67 1.00 0.67 2.00 0.67 0.67 1.00 4 31 32 27 28 92 90 91 88 86 76 82 89 83 29 30 84 85 33 34 87 86 81 92 61 73 87 89 66 62 H H H H H C C C C C C C C C H H C C H H C C C C N C C C C N -11.873 2.00 67 A 4.50 4.07 3.77 3.77 3.44 3.11 2.84 2.71 2.68 2.63 2.44 2.35 2.24 2.09 2.03 2.00 1.93 1.89 1.77 1.59 1.54 1.49 1.40 1.33 1.28 1.26 1.21 1.14 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:x P:x P:z P:x P:z P:y P:z P:x P:z P:x P:y P:z P:y P:x P:y P:y P:x P:x P:y P:y P:z P:y P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 93 97 96 99 94 101 103 102 95 87 91 86 100 92 104 88 81 82 98 83 90 112 111 102 85 98 84 95 89 73 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -11.851 2.00 68 A 4.29 4.05 3.54 3.45 3.45 2.83 2.82 2.76 2.47 2.45 2.43 2.31 2.06 2.01 1.87 1.77 1.75 1.69 1.65 1.56 1.51 1.38 1.38 1.21 1.18 1.09 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:y P:z P:z P:y P:x P:y P:z P:z P:x P:y P:x P:y P:x P:y P:y P:x P:y P:z P:x P:x P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 87 91 86 92 88 82 81 93 90 97 83 96 99 94 84 101 85 95 89 73 103 75 102 104 98 89 111 100 C C C C C C C C C C C C C C C C C C C C C C C C C C C C -11.416 2.00 69 A 6.99 4.87 4.26 4.00 3.71 2.93 2.38 2.37 2.24 2.21 2.06 2.02 1.90 1.69 1.52 1.51 1.51 1.43 1.38 1.29 1.24 1.16 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x S P:y S P:x P:y S D:x2-y2 P:x S S S S S P:x P:x P:y P:y P:y S P:z S -7.381 -5.593 -7.381 -6.661 -5.593 -18.911 -5.593 -5.593 -6.661 -5.278 -5.593 -18.911 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -6.661 1.00 0.67 1.00 1.00 0.67 2.00 0.67 0.67 1.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 1.00 61 67 62 6 64 61 67 108 10 117 68 62 50 48 11 13 64 69 68 66 74 108 106 30 N C N H C N C C H Cu C N H H H H C C C C C C C H -11.280 2.00 70 A 4.96 4.50 4.43 4.15 3.88 3.77 3.26 2.91 2.77 2.70 2.68 2.68 2.63 1.98 1.85 1.64 1.60 1.42 1.39 1.36 1.34 1.33 1.33 1.12 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:x P:y P:x P:y P:z P:x P:z P:z P:x P:x P:x P:z P:z P:x P:y P:y P:z P:z P:y P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 96 97 94 93 104 99 98 93 95 95 102 98 101 100 103 103 100 111 88 91 92 99 102 87 85 89 C C C C C C C C C C C C C C C C C C C C C C C C C C -11.267 2.00 71 A 4.22 4.04 4.01 3.53 3.20 3.16 3.11 3.11 3.09 2.88 2.79 2.47 2.13 2.10 2.00 1.99 1.50 1.48 1.46 1.38 1.36 1.33 1.31 1.25 1.22 1.21 1.14 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:y P:z P:x P:y P:y P:y P:z P:y P:z P:z P:y P:z P:y P:z P:x P:z P:z P:x P:y P:z P:z P:x P:z P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 88 91 92 87 85 81 86 89 82 90 87 84 89 86 73 90 83 96 97 91 83 94 99 88 93 104 84 78 95 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -11.237 2.00 72 A 3.04 2.97 2.24 2.21 1.85 1.81 1.67 1.59 1.54 1.52 1.46 1.46 1.40 1.19 1.18 1.07 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:x P:x S P:y S S S P:z P:y S S S P:z P:z P:y -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 112 75 11 115 111 13 73 50 48 33 72 80 34 43 41 110 106 78 C C H C C H C H H H C C H H H C C C -11.181 2.00 73 A 4.52 4.47 3.52 2.49 2.46 2.43 2.17 2.13 2.07 2.03 2.00 2.00 1.99 1.62 1.51 1.41 1.25 1.20 1.20 1.19 1.18 1.13 1.12 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S S P:x P:z P:x S S P:z P:z P:x P:z P:x S P:z P:z P:x P:y S S S P:z -6.661 -6.661 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 1.00 1.00 0.67 1.00 2.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 0.67 43 41 97 44 93 40 96 112 95 33 34 94 95 111 98 93 105 115 91 101 73 31 32 87 111 H H C H C H C C C H H C C C C C C C C C C H H C C -11.160 2.00 74 A 2.48 2.40 2.34 1.91 1.87 1.81 1.76 1.73 1.67 1.57 1.47 1.41 1.37 1.34 1.32 1.27 1.25 1.23 1.22 1.21 1.20 1.18 1.18 1.17 1.15 1.13 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S P:z S P:z P:z P:z P:z P:y P:x P:y P:z P:y P:z P:x S P:z P:z S S S P:x S P:x P:y S P:y -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 2.00 0.67 1.00 0.67 0.67 2.00 0.67 92 33 34 45 91 46 75 104 90 73 70 96 87 112 85 80 79 29 89 111 30 31 87 99 32 100 84 102 90 C H H H C H C C C C C C C C C C C H C C H H C C H C C C C -11.069 2.00 75 A 3.06 2.82 2.41 2.18 2.03 1.89 1.85 1.71 1.69 1.59 1.48 1.45 1.40 1.38 1.37 1.32 1.32 1.31 1.29 1.21 1.19 1.18 1.17 1.17 1.14 1.12 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S S P:y S P:z P:y P:y S P:z S S S P:y S P:z P:y S S S P:x S P:z P:z P:x P:y -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 2.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 112 115 27 28 30 75 29 82 113 116 35 85 34 45 33 115 47 111 80 49 86 2 116 46 101 104 78 112 C C H H H C H C C C H C H H H C H C C H C H C H C C C C -11.044 2.00 76 A 3.22 2.77 2.63 2.50 2.47 2.39 2.37 2.35 2.07 1.96 1.93 1.87 1.80 1.65 1.64 1.57 1.54 1.27 1.25 1.25 1.23 1.23 1.22 1.21 1.17 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:z P:z S S S P:z P:z P:x S S S S P:z P:y S S P:y P:z P:y P:z P:x S -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 0.67 0.67 2.00 112 29 45 115 101 104 30 47 28 84 83 116 27 50 46 49 85 73 57 81 81 106 86 82 112 102 C H H C C C H H H C C C H H H H C C H C C C C C C C -10.996 2.00 77 A 5.91 5.06 4.86 4.53 4.09 3.69 3.33 2.89 2.77 2.10 1.91 1.86 1.83 1.76 1.71 1.69 1.43 1.42 1.39 1.35 1.35 1.23 1.20 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x S P:z P:z P:x P:z S P:z S S P:z S S S P:x P:z P:x P:z P:z P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 111 110 113 114 107 48 103 100 106 112 46 115 39 38 111 1 49 36 109 110 116 75 80 102 79 C C C C C H C C C C H C H H C H H H C C C C C C C -10.971 2.00 78 A 7.27 4.25 4.11 3.97 3.32 3.01 2.97 2.86 2.33 2.27 2.10 1.98 1.97 1.84 1.76 1.68 1.58 1.43 1.37 1.35 1.28 1.21 1.20 1.13 1.13 1.13 1.11 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y S P:y P:z P:y P:z P:y P:z P:z P:y S S P:z P:x S P:x P:x P:z P:z P:z P:z S S P:z P:x S -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 74 77 70 73 13 78 75 72 80 71 73 83 79 18 16 84 81 21 79 71 78 82 85 72 25 11 71 77 15 C C C C H C C C C C C C C H H C C H C C C C C C H H C C H -10.925 2.00 79 A 3.67 3.65 2.93 2.48 2.23 2.00 1.92 1.92 1.88 1.87 1.76 1.76 1.73 1.72 1.71 1.70 1.56 1.50 1.48 1.45 1.43 1.40 1.34 1.24 1.21 1.20 1.17 1.13 1.10 1.05 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z S S P:y P:x P:z S P:x S P:z P:x P:x S P:x S P:y P:z S P:x P:z P:y P:z S P:z S S P:y P:z P:y S -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 2.00 1.00 0.67 0.67 0.67 1.00 80 79 75 24 48 113 78 111 23 96 19 73 105 93 2 77 11 114 110 50 110 106 64 72 17 115 108 37 67 97 116 41 C C C H H C C C H C H C C C H C H C C H C C C C H C C H C C C H -10.846 2.00 80 A 6.02 3.86 3.59 3.45 3.20 3.19 2.88 2.88 2.56 2.25 2.18 2.16 2.12 1.89 1.84 1.70 1.58 1.34 1.30 1.25 1.22 1.19 1.17 1.13 1.11 1.10 1.08 1.07 1.07 1.06 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z S P:x P:x S S P:y P:y S P:x P:y P:z P:y P:y P:y S P:y P:x P:y S P:z S P:x S S S P:y P:z P:z P:x -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 116 75 77 73 53 78 112 35 17 73 115 19 115 114 111 113 112 78 37 79 79 80 23 112 24 80 12 2 11 64 77 72 68 C C C C H C C H H C C H C C C C C C H C C C H C H C H H H C C C C -10.748 2.00 81 A 8.03 7.02 4.48 3.91 3.75 3.49 3.21 3.08 2.94 2.91 2.87 2.69 2.60 2.59 2.59 2.58 2.31 2.22 1.99 1.79 1.74 1.50 1.31 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:z P:z P:z P:x P:z S S P:x S P:z S P:z S S P:y P:y P:x P:x P:x P:x -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 94 97 40 43 104 100 98 98 101 46 44 95 45 103 49 95 47 41 103 100 100 103 101 104 C C H H C C C C C H H C H C H C H H C C C C C C -10.744 2.00 82 A 7.85 6.79 4.80 4.39 4.18 4.15 3.83 3.59 3.46 3.45 3.42 3.20 3.13 2.90 2.73 2.72 2.66 2.33 1.85 1.81 1.79 1.56 1.53 1.31 1.28 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z P:z S P:y P:z P:z S P:y P:z S P:z S S S S P:y P:x P:x P:x P:y P:y P:x P:y -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 88 91 31 85 84 34 89 89 82 32 90 83 29 90 33 28 30 27 84 91 88 83 83 82 84 85 C C H C C H C C C H C C H C H H H H C C C C C C C C -10.738 2.00 83 A 2.38 2.26 2.14 2.00 1.92 1.76 1.74 1.71 1.69 1.66 1.64 1.60 1.55 1.54 1.53 1.53 1.52 1.48 1.46 1.45 1.42 1.33 1.30 1.30 1.30 1.27 1.27 1.25 1.20 1.20 1.19 1.18 1.16 1.15 1.12 1.10 1.09 1.07 1.07 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:y P:y P:y P:z S S P:z P:y P:y P:y P:y P:x P:z P:x P:x P:x P:y P:z P:x P:z P:x P:x P:x P:x P:z P:x P:z S P:z P:x S P:x S P:x S P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 98 92 95 76 87 86 81 104 44 41 89 69 67 116 62 105 90 96 79 95 64 73 98 101 108 78 93 68 85 66 80 33 106 77 4 99 32 102 17 74 82 C C C C C C C C H H C C C C N C C C C C C C C C C C C C C C C H C C H C H C H C C -10.699 2.00 84 A 5.60 4.11 4.04 4.01 4.00 3.92 3.17 2.46 2.31 2.18 2.04 1.98 1.90 1.76 1.59 1.49 1.48 1.37 1.17 1.15 1.15 1.14 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:z S P:z P:y S P:z P:y P:y P:x S P:z P:x P:x P:y P:y P:z P:z P:z P:z P:z S -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 113 79 37 114 2 111 114 23 67 112 116 80 24 108 111 75 75 115 116 68 105 77 71 53 C C H C H C C H C C C C H C C C C C C C C C C H -10.591 2.00 85 A 3.66 3.19 2.99 2.86 2.83 2.68 2.45 2.43 2.35 2.28 2.28 2.21 2.19 2.00 1.81 1.71 1.69 1.67 1.67 1.61 1.60 1.49 1.42 1.41 1.38 1.18 1.16 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y S P:z P:x S P:z P:x S S S P:z S S P:x S P:x P:z P:y P:y P:y P:z P:z P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 97 101 94 103 100 47 104 95 49 95 98 43 41 45 98 40 46 101 44 104 103 101 94 104 77 100 103 97 C C C C C H C C H C C H H H C H H C H C C C C C C C C C -10.583 2.00 86 A 4.17 3.42 3.22 2.79 2.75 2.68 2.67 2.65 2.64 2.61 2.45 2.32 2.30 2.20 2.15 2.12 2.12 2.05 1.76 1.74 1.73 1.71 1.69 1.55 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:y S P:x P:z P:x P:y P:z S S S P:x P:z P:z S P:x S S P:y P:y P:z P:y -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 82 85 91 27 90 28 84 83 83 89 88 33 34 30 88 84 90 29 91 32 31 82 85 89 83 C C C H C H C C C C C H H H C C C H C H H C C C C -10.562 2.00 87 A 3.87 3.60 2.72 2.55 2.39 2.28 2.01 1.64 1.63 1.61 1.56 1.53 1.52 1.48 1.46 1.43 1.38 1.37 1.37 1.37 1.35 1.32 1.30 1.20 1.15 1.12 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y S S P:x P:x P:z P:y P:z P:y P:z P:x P:z P:x P:y S S S P:x P:y P:x P:z S P:z S P:y -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 77 79 68 116 23 17 78 80 114 75 73 79 85 77 82 75 112 24 53 37 73 113 70 69 8 111 9 115 C C C C H H C C C C C C C C C C C H H H C C C C H C H C -10.522 2.00 88 A 13.38 10.85 7.22 6.17 5.66 4.98 4.49 3.77 2.96 2.01 1.81 1.53 1.25 1.17 1.12 1.09 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z S S S S P:z P:z P:z P:z P:x S P:y P:x S P:x -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -7.381 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 67 68 64 66 3 5 9 8 65 61 62 80 67 24 80 78 19 77 C C C C H H H H C N N C C H C C H C -10.440 2.00 89 A 4.48 4.41 3.40 3.25 3.20 3.04 2.91 2.56 2.52 2.27 2.11 1.99 1.90 1.73 1.72 1.60 1.57 1.45 1.44 1.40 1.39 1.25 1.17 1.17 1.10 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:y P:z P:x P:x P:y P:z P:x P:z P:x P:x S P:y P:y P:x S S S P:x S P:y P:z S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -14.091 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 2.00 1.00 1.00 0.67 1.00 0.67 0.67 2.00 0.67 111 113 75 78 107 114 73 70 67 79 68 77 71 69 5 108 68 63 65 22 39 80 36 112 71 66 79 C C C C C C C C C C C C C C H C C N C H H C H C C C C -10.309 2.00 90 A 14.41 13.32 6.89 6.67 5.17 4.26 4.01 3.92 1.70 1.64 1.60 1.56 1.31 1.30 1.26 1.23 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S S P:z P:z P:z P:x P:z P:x P:z S P:x P:z P:y -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -7.381 -5.593 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 67 68 3 8 5 9 66 64 78 67 80 68 61 19 77 62 116 C C H H H H C C C C C C N H C N C -10.288 2.00 91 A 4.01 3.48 2.58 2.52 2.45 2.03 1.99 1.99 1.96 1.88 1.84 1.74 1.72 1.66 1.53 1.45 1.40 1.31 1.30 1.15 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:x P:y P:y P:x P:y P:y P:x P:y S P:y S P:x P:y P:z S P:x P:x P:x P:x -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 65 7 92 96 68 87 93 81 86 99 65 4 74 42 102 72 78 9 67 106 73 107 C H C C C C C C C C C H C H C C C H C C C C -10.219 2.00 92 A 8.62 7.61 7.10 4.16 3.20 2.63 2.53 2.52 2.39 2.35 1.75 1.65 1.51 1.48 1.38 1.37 1.31 1.30 1.29 1.22 1.16 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y S P:z P:x P:x P:z S P:z S P:x P:x P:z P:x S S P:z P:y P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 111 113 114 107 39 79 75 73 78 38 77 36 70 71 115 67 22 6 80 109 112 106 116 C C C C H C C C C H C H C C C C H H C C C C C -10.056 2.00 93 A 5.72 4.61 4.11 3.48 3.46 3.00 2.97 2.58 2.56 2.54 2.37 2.30 1.97 1.89 1.78 1.63 1.41 1.40 1.35 1.19 1.19 1.13 1.09 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:z P:y P:z P:x S S P:z P:y S P:z S P:x P:x S P:x S P:x P:y S P:z P:y S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 112 115 113 115 116 111 78 73 56 57 77 115 55 114 35 116 107 1 75 36 106 80 2 79 71 54 C C C C C C C C H H C C H C H C C H C H C C H C C H -9.970 2.00 94 A 6.19 4.53 3.80 3.73 2.61 2.56 2.23 2.18 1.95 1.86 1.57 1.54 1.49 1.47 1.44 1.39 1.38 1.35 1.26 1.19 1.09 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:z P:z P:y S S P:z S P:y S P:x P:y S S S P:x P:z P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 78 73 77 75 80 79 80 20 15 68 26 70 9 80 79 21 25 19 81 75 72 66 70 C C C C C C C H H C H C H C C H H H C C C C C -9.929 2.00 95 A 2.68 2.57 2.25 2.17 2.13 2.00 1.98 1.90 1.87 1.75 1.74 1.68 1.53 1.45 1.45 1.42 1.39 1.38 1.37 1.34 1.27 1.21 1.17 1.16 1.10 1.07 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:y P:z P:x P:y P:y P:y P:x P:y S S S S S P:z S P:x P:x P:y P:x S P:x P:y P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 116 109 67 115 71 79 110 112 74 92 96 64 50 56 4 42 54 115 22 68 61 80 101 11 75 62 82 99 C C C C C C C C C C C C H H H H H C H C N C C H C N C C -9.725 2.00 96 A 6.89 6.51 3.45 3.38 3.05 2.16 2.12 2.12 2.10 2.06 1.73 1.72 1.64 1.59 1.56 1.55 1.33 1.28 1.23 1.22 1.20 1.17 1.16 1.10 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y S S P:y P:y S S P:y S P:x P:y P:z P:y P:y P:z S S P:y P:x P:y P:y P:y S -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 67 68 93 6 5 98 99 10 9 94 65 103 96 67 95 104 113 7 50 97 63 100 101 84 3 C C C H H C C H H C C C C C C C C H H C N C C C H -9.720 2.00 97 A 4.01 3.59 2.99 2.99 2.71 2.66 2.54 2.38 2.30 2.18 1.93 1.85 1.75 1.69 1.63 1.60 1.54 1.44 1.42 1.36 1.32 1.26 1.26 1.25 1.16 1.12 1.12 1.09 1.06 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:x P:x P:x P:y P:y P:y P:y P:y P:x P:x P:x P:x P:y P:x P:x P:y P:z P:x P:x P:y S P:y P:z P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 86 87 89 93 99 85 90 82 98 84 95 104 101 100 88 67 91 94 83 81 97 87 92 84 103 13 96 102 115 102 88 C C C C C C C C C C C C C C C C C C C C C C C C C H C C C C C -9.705 2.00 98 A 5.12 3.50 2.93 2.38 2.38 2.33 2.22 2.14 2.13 2.01 1.99 1.96 1.95 1.86 1.83 1.76 1.73 1.73 1.67 1.67 1.51 1.44 1.40 1.30 1.24 1.22 1.10 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y S P:x P:x P:z P:x P:x S S P:y P:y P:z P:y S P:x P:x P:y P:x P:y P:y P:x P:y P:x P:x S S P:y -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 67 87 68 6 86 89 78 88 85 8 10 83 93 68 99 3 92 100 98 90 95 104 84 101 91 82 18 11 97 C C C H C C C C C H H C C C C H C C C C C C C C C C H H C -9.674 2.00 99 A 25.96 6.28 5.35 3.52 3.29 3.01 2.51 2.20 1.81 1.72 1.55 1.43 1.38 1.18 1.16 1.15 1.06 1.05 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x S P:y S P:x D:x2-y2 S P:x S P:x D:z2 P:x P:z P:y P:x P:y -7.381 -6.661 -5.593 -6.661 -5.593 -4.834 -7.381 -5.278 -18.911 -5.593 -6.661 -5.593 -5.278 -5.593 -7.381 -5.593 -5.593 -5.593 1.00 1.00 0.67 1.00 0.67 1.00 1.00 2.00 2.00 0.67 1.00 0.67 2.00 0.67 1.00 0.67 0.67 0.67 63 10 68 7 68 117 62 117 63 65 6 66 117 67 63 67 113 65 N H C H C Cu N Cu N C H C Cu C N C C C -9.650 2.00 100 A 4.77 3.62 3.43 2.83 2.38 2.23 2.14 2.09 1.94 1.93 1.92 1.89 1.88 1.84 1.77 1.65 1.63 1.63 1.60 1.56 1.52 1.44 1.42 1.36 1.31 1.21 1.19 1.08 1.07 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x S P:z S S S P:y P:z P:z P:z P:z P:z S S P:x S S S S S S S P:x P:z P:z P:x P:y S P:x P:x -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 78 115 113 57 74 25 20 16 77 72 80 76 106 110 18 38 114 13 39 11 50 7 1 48 115 77 105 85 80 56 87 116 C C C H C H H H C C C C C C H H C H H H H H H H C C C C C H C C -9.607 2.00 101 A 6.68 5.44 4.09 3.86 3.12 2.52 2.37 2.32 2.27 1.90 1.84 1.78 1.71 1.51 1.45 1.44 1.43 1.26 1.26 1.26 1.19 1.16 1.15 1.08 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x P:x S P:x P:x P:y P:y S P:y S P:y S P:y P:y P:y S P:y P:y P:z P:y P:y S P:y P:y -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 7 63 116 65 55 115 114 79 65 56 93 38 105 21 98 94 108 16 96 95 113 97 77 1 116 110 H N C C H C C C C H C H C H C C C H C C C C C H C C -9.564 2.00 102 A 3.62 3.43 3.29 3.14 2.92 2.91 2.79 2.79 2.69 2.68 2.55 2.45 2.30 2.27 2.17 2.13 2.08 1.94 1.72 1.68 1.61 1.60 1.33 1.18 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z S P:z P:x S P:z S S P:y S S P:y S P:z P:z P:z S S P:x P:z S S -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 74 115 78 106 13 110 113 57 72 18 50 79 25 11 80 48 105 80 76 21 39 115 78 26 56 C C C C H C C H C H H C H H C H C C C H H C C H H -9.479 2.00 103 A 4.11 2.95 2.95 2.51 2.31 2.25 2.11 2.09 2.00 1.91 1.88 1.72 1.70 1.68 1.68 1.65 1.59 1.56 1.56 1.48 1.45 1.44 1.40 1.34 1.32 1.27 1.26 1.25 1.25 1.23 1.22 1.20 1.16 1.16 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y S P:x P:x P:y P:x P:y P:y P:y P:x P:y S S P:y S P:y S P:y P:y P:x P:z P:x P:x P:x P:y P:x P:x S P:x P:y P:x P:x P:x P:x P:y -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 79 81 102 21 113 114 78 74 80 97 95 76 105 1 38 98 16 77 20 93 96 92 76 91 82 89 94 88 90 26 87 110 103 72 96 116 100 C C C H C C C C C C C C C H H C H C H C C C C C C C C C C H C C C C C C C -9.449 2.00 104 A 7.35 6.13 3.63 2.66 2.36 2.30 2.15 2.13 1.51 1.40 1.30 1.27 1.27 1.20 1.16 1.16 1.15 1.12 1.10 1.09 1.07 1.04 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:x P:y P:y P:x S P:y P:y S P:y S P:y P:y P:x P:y P:x P:x P:x P:y P:y D:x2-y2 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.278 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 2.00 63 7 65 114 113 65 79 81 1 80 92 21 78 38 68 83 90 77 96 91 61 76 102 117 N H C C C C C C H C C H C H C C C C C C N C C Cu -9.396 2.00 105 A 6.11 4.23 4.22 3.17 2.80 2.69 2.63 2.56 2.47 2.37 2.34 2.16 2.11 2.04 1.89 1.85 1.83 1.79 1.54 1.53 1.49 1.48 1.45 1.45 1.42 1.29 1.28 1.23 1.17 1.15 1.14 1.13 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:y S P:y P:y S P:y S P:y P:y P:y P:y P:x P:y P:x P:x P:x P:y P:x P:x S P:x P:x P:x P:y P:x P:z S P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 114 113 102 96 81 97 36 94 95 38 98 1 103 101 93 104 92 100 115 82 83 80 91 88 39 89 90 85 105 84 101 56 87 77 C C C C C C H C C H C H C C C C C C C C C C C C H C C C C C C H C C -9.363 2.00 106 A 4.87 4.65 3.96 3.22 3.01 2.91 2.87 2.51 2.41 2.38 2.32 2.24 2.22 1.85 1.75 1.66 1.60 1.58 1.57 1.57 1.34 1.32 1.25 1.25 1.23 1.20 1.16 1.15 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y S S P:x S S P:x P:x P:x P:x P:z S S P:x P:y P:x P:y P:x P:y P:y P:x P:y S P:x P:x P:x P:y -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 79 114 80 77 22 21 92 26 36 88 82 81 83 79 38 15 91 96 89 81 90 94 102 87 101 16 85 113 102 103 C C C C H H C H H C C C C C H H C C C C C C C C C H C C C C -9.311 2.00 107 A 5.67 5.47 3.46 3.24 3.06 2.98 2.76 2.68 2.66 2.62 2.59 2.52 1.69 1.59 1.48 1.47 1.40 1.30 1.27 1.19 1.15 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:x S P:z P:x S S S P:x P:x P:x P:x S P:x S P:x P:x P:x P:z -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 102 113 105 42 96 1 116 104 54 50 39 100 103 98 101 46 106 57 97 63 95 115 C C C H C H C C H H H C C C C H C H C N C C -9.288 2.00 108 A 4.68 4.24 3.49 3.49 3.39 2.65 2.60 2.32 2.08 2.05 2.04 2.04 1.98 1.95 1.95 1.86 1.75 1.71 1.57 1.50 1.42 1.41 1.38 1.28 1.27 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y S S S S P:y P:y S P:x P:y P:y P:y P:y P:y P:y S P:y P:z P:z S P:y S S P:z -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -5.593 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 2.00 0.67 81 76 80 92 4 26 25 13 82 84 15 67 74 85 89 78 83 72 18 77 80 77 30 88 6 71 70 C C C C H H H H C C H C C C C C C C H C C C H C H C C -9.244 2.00 109 A 7.19 6.65 5.26 4.89 3.39 3.35 3.07 2.85 2.63 2.63 2.57 1.94 1.91 1.77 1.62 1.49 1.25 1.25 1.19 1.15 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S S S P:z P:z S P:x P:y P:z P:z P:x P:y S P:z P:z S S S S -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 115 116 56 48 55 54 110 106 36 114 77 116 105 110 78 50 114 72 20 15 57 11 C C H H H H C C H C C C C C C H C C H H H H -9.217 2.00 110 A 10.16 6.82 4.81 4.57 4.23 3.65 3.55 2.84 2.51 2.49 2.27 2.17 2.03 1.89 1.85 1.75 1.57 1.55 1.30 1.29 1.26 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:z S S S P:z P:y P:y S P:z P:z P:x P:x S S P:x S S S P:z -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 77 78 15 20 72 11 16 22 74 79 80 13 79 76 116 114 26 54 115 21 18 36 116 C C H H C H H H C C C H C C C C H H C H H H C -9.194 2.00 111 A 13.08 12.18 8.41 8.17 4.33 3.53 3.23 2.99 2.42 2.37 2.14 1.77 1.62 1.24 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S S P:y P:x S S S P:y S P:y P:x P:z D:x2-y2 -5.593 -5.593 -6.661 -6.661 -7.381 -7.381 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.278 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 67 68 6 10 61 62 3 9 8 65 5 66 63 116 117 C C H H N N H H H C H C N C Cu -8.927 2.00 112 A 4.55 4.12 3.97 3.26 3.08 2.80 2.55 2.53 2.49 2.41 2.40 2.37 2.28 2.24 2.14 1.79 1.74 1.62 1.54 1.54 1.44 1.18 1.07 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:y P:x P:y S P:y S P:y P:z P:y P:x P:y P:x S S P:y P:y P:y P:y P:x S P:x -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 116 114 54 36 105 108 110 53 107 37 116 109 68 65 106 63 7 10 99 109 108 96 114 22 62 C C H H C C C H C H C C C C C N H H C C C C C H N -8.898 2.00 113 A 4.23 3.80 3.73 3.25 3.22 3.17 2.95 2.62 2.49 2.32 2.25 2.24 1.96 1.90 1.61 1.57 1.53 1.51 1.48 1.41 1.26 1.21 1.20 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S P:x P:x P:z P:x P:x S P:z S P:x P:x S P:y P:y P:z P:z P:x P:x P:x S P:y P:x P:z P:x -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 77 76 22 79 70 79 74 72 15 71 23 69 86 17 69 65 116 72 71 92 85 54 66 84 114 68 C C H C C C C C H C H C C H C C C C C C C H C C C C -8.839 2.00 114 A 5.56 4.89 4.68 4.64 4.59 4.09 4.04 3.91 3.88 3.86 3.68 2.77 2.60 2.45 2.38 2.31 2.02 1.95 1.89 1.69 1.62 1.60 1.23 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:z S P:z S P:z P:z P:z S S S S P:z P:z P:z P:y P:y P:z P:z P:z S -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 96 43 95 40 97 41 93 44 102 94 98 49 47 46 45 103 101 104 101 103 100 99 110 36 C H C H C H C H C C C H H H H C C C C C C C C H -8.833 2.00 115 A 5.31 4.93 4.70 4.18 4.14 4.06 4.01 3.89 3.73 3.64 3.48 2.85 2.62 2.48 2.46 2.30 2.27 1.82 1.72 1.47 1.41 1.39 1.29 1.25 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S S P:z P:z S P:z P:z P:z P:z P:z S P:z S S S P:z P:z P:z S P:x P:x P:x P:x P:z -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 92 34 31 33 90 91 32 81 87 88 89 83 28 82 27 29 30 85 86 84 15 90 91 82 83 77 C H H H C C H C C C C C H C H H H C C C H C C C C C -8.759 2.00 116 A 3.34 3.33 3.15 3.01 2.94 2.91 2.61 2.40 2.30 2.28 2.21 2.02 1.74 1.71 1.60 1.58 1.46 1.39 1.32 1.30 1.27 1.26 1.19 1.17 1.12 1.07 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:z P:x P:x S P:x P:x P:z S P:y S S P:y S S P:y P:z P:y P:y P:y P:z P:y P:y P:x P:y P:y -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 98 42 96 94 115 93 97 57 99 95 113 39 105 41 44 99 4 2 89 112 88 92 87 80 109 91 63 86 110 C H C C C C C H C C C H C H H C H H C C C C C C C C N C C -8.725 2.00 117 A 4.13 4.12 3.90 3.87 3.63 3.32 3.18 2.96 2.14 1.97 1.85 1.82 1.80 1.74 1.72 1.71 1.68 1.66 1.62 1.59 1.58 1.56 1.46 1.36 1.35 1.19 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:y P:y P:y P:y P:y P:z S P:x S P:x P:x P:x S P:z S P:x P:y P:x S P:x P:x P:y P:y P:z -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 87 4 89 88 92 86 91 90 80 33 93 42 86 98 94 32 78 25 99 85 96 18 97 95 83 84 115 C H C C C C C C C H C H C C C H C H C C C H C C C C C -8.611 2.00 118 A 3.34 2.70 2.04 1.99 1.91 1.90 1.86 1.84 1.82 1.81 1.79 1.67 1.61 1.58 1.55 1.47 1.46 1.42 1.36 1.33 1.31 1.28 1.25 1.21 1.20 1.16 1.12 1.11 1.10 1.09 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:x P:z P:z S S P:x P:x P:x P:z P:x P:x P:y P:x P:x P:x P:z S P:x S P:y P:y P:x S S S P:y S -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 99 93 63 112 101 115 113 42 2 95 94 103 116 97 100 114 105 102 98 111 57 104 35 86 105 77 19 47 39 87 43 C C N C C C C H H C C C C C C C C C C C H C H C C C H H H C H -8.563 2.00 119 A 3.72 2.79 2.67 2.46 2.06 2.02 1.87 1.74 1.69 1.52 1.41 1.32 1.25 1.24 1.22 1.22 1.14 1.10 1.08 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:y P:x P:z P:y P:x P:z S P:y P:z P:y S P:z P:z P:z S S P:y S -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -6.661 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 78 73 19 18 70 76 77 86 77 115 27 81 112 82 34 80 113 62 57 31 84 30 C C H H C C C C C C H C C C H C C N H H C H -8.528 2.00 120 A 4.36 3.80 2.98 2.86 2.85 2.83 2.66 2.13 1.99 1.67 1.59 1.50 1.36 1.32 1.31 1.30 1.29 1.20 1.19 1.18 1.17 1.11 1.10 1.09 1.08 1.07 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S S P:x P:x S P:x P:x S P:z S P:z P:z P:x P:z P:y P:z S S P:z S P:z P:x P:z P:x S S -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 114 113 111 2 37 77 78 17 73 62 19 84 27 91 85 76 90 99 100 30 31 95 34 97 86 104 92 49 47 C C C H H C C H C N H C H C C C C C C H H C H C C C C H H -8.501 2.00 121 A 3.79 2.92 2.25 2.14 1.92 1.89 1.65 1.65 1.65 1.54 1.53 1.51 1.36 1.35 1.34 1.32 1.31 1.30 1.29 1.28 1.27 1.23 1.23 1.22 1.20 1.20 1.19 1.19 1.19 1.16 1.16 1.12 1.09 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S P:x P:z P:z S S P:z S P:z P:x P:z P:y P:z S P:z P:z P:z P:z S S S S P:z S -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 62 61 66 80 65 68 64 79 75 47 24 9 78 98 97 45 43 93 40 95 77 67 116 100 8 94 103 99 101 17 5 25 49 104 44 N N C C C C C C C H H H C C C H H C H C C C C C H C C C C H H H H C H -8.470 2.00 122 A 5.04 4.74 3.69 2.50 2.36 2.31 2.17 2.00 1.95 1.90 1.89 1.85 1.85 1.72 1.72 1.56 1.53 1.50 1.49 1.47 1.47 1.41 1.39 1.32 1.20 1.19 1.17 1.12 1.11 1.09 1.07 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x S S S P:z P:z P:y P:z P:z P:z P:y P:z P:z S S S S S S P:z P:z P:z P:x S P:z S P:x P:z P:x P:y P:y P:z -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 24 80 79 23 28 29 75 79 113 84 82 85 114 86 83 37 2 33 32 30 27 90 81 91 75 25 88 31 81 89 71 111 115 87 H C C H H H C C C C C C C C C H H H H H H C C C C H C H C C C C C C -8.447 2.00 123 A 4.03 3.73 3.35 3.02 2.59 2.30 2.29 2.28 2.05 1.98 1.86 1.66 1.65 1.57 1.53 1.53 1.33 1.27 1.25 1.10 1.09 1.08 1.05 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z S P:z P:z P:z P:x P:z P:y P:z P:y P:x S P:x P:z S P:x S P:z S P:z S P:x P:x -5.593 -6.661 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 116 35 62 53 66 65 115 79 68 115 61 112 75 22 80 64 9 62 23 67 14 71 17 77 78 C H N H C C C C C C N C C H C C H N H C H C H C C -8.377 2.00 124 A 6.73 5.68 5.46 3.30 3.08 2.97 2.80 2.74 2.44 2.43 1.70 1.64 1.53 1.53 1.51 1.46 1.46 1.43 1.28 1.21 1.20 1.15 1.14 1.08 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 P:x P:y P:x P:y P:y S S P:y P:x P:x P:z P:z P:x S P:y S P:x S P:y P:x S S S D:xy S S P:y -7.381 -7.381 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -0.001 -6.661 -6.661 -6.661 -5.278 -6.661 -4.834 -5.593 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 62 61 63 116 115 53 17 112 78 68 77 73 77 26 80 14 73 12 67 117 16 55 20 117 52 117 75 N N N C C H H C C C C C C H C H C H C Cu H H H Cu H Cu C -8.341 2.00 125 A 6.42 5.18 5.16 5.07 4.82 4.74 3.87 3.70 3.39 3.18 2.37 2.31 2.18 2.02 1.52 1.36 1.32 1.23 1.22 1.16 1.15 1.15 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:y P:x S P:x P:y S S P:x S P:x P:z P:y S P:z P:x P:z S S S S -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -6.661 -6.661 -6.661 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 113 79 23 114 80 37 75 111 2 24 78 19 77 80 116 17 115 73 61 53 51 35 21 C C H C C H C C H H C H C C C H C C N H H H H -8.315 2.00 126 A 5.42 5.25 4.29 4.05 3.22 2.96 2.79 2.46 2.22 2.12 2.07 1.98 1.93 1.90 1.78 1.76 1.67 1.58 1.38 1.34 1.24 1.12 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y S P:y P:y P:x P:x P:x P:y P:x S P:y P:y P:y P:y P:x P:z S S S P:x P:z -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 115 105 112 116 53 106 110 77 78 76 114 73 35 111 113 100 104 74 99 17 19 37 72 102 C C C C H C C C C C C C H C C C C C C H H H C C -8.233 2.00 127 A 5.95 4.45 4.30 4.24 3.78 3.15 3.06 2.54 2.46 2.43 2.42 2.31 2.06 1.94 1.74 1.73 1.50 1.48 1.47 1.45 1.34 1.29 1.23 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x S P:x P:x P:x P:y S S P:y P:y S S P:x P:x S S S P:y S P:z P:y -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -7.381 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 80 75 79 78 23 77 73 76 115 17 24 116 112 53 12 111 72 19 51 35 113 16 61 114 C C C C H C C C C H H C C H H C C H H H C H N C -8.123 2.00 128 A 5.46 4.00 3.06 2.76 2.49 2.47 2.36 2.24 2.23 2.10 1.89 1.84 1.72 1.70 1.63 1.63 1.62 1.48 1.48 1.48 1.45 1.36 1.27 1.24 1.23 1.22 1.16 1.10 1.09 1.09 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S P:y P:z P:x P:y P:x S P:y P:x S P:z P:z P:x P:x P:y P:y P:z P:x S P:x S P:z S S P:x P:z S P:x S -6.661 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 52 112 56 14 113 61 78 61 115 55 75 77 37 62 109 116 73 114 111 67 107 17 111 26 64 19 54 74 111 21 106 36 H C H H C N C N C H C C H N C C C C C C C H C H C H H C C H C H -8.043 2.00 129 A 5.34 3.94 3.76 3.69 3.50 3.15 3.07 2.88 2.29 2.26 2.25 1.98 1.97 1.97 1.82 1.79 1.76 1.72 1.65 1.54 1.28 1.23 1.21 1.15 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y D:x2-y2 S P:x S P:y P:y P:x P:y P:y S P:x P:x S P:x S S P:x P:y P:y S P:z S P:x P:y -6.661 -5.593 -5.278 -6.661 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -7.381 -6.661 -5.593 -5.593 1.00 0.67 2.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 12 73 117 52 112 20 61 67 68 78 64 56 116 115 16 62 55 51 66 105 77 1 61 35 111 72 H C Cu H C H N C C C C H C C H N H H C C C H N H C C -7.934 2.00 130 A 6.71 6.26 6.02 5.25 4.16 3.85 3.78 3.12 2.95 2.42 2.19 2.14 2.06 2.04 1.99 1.84 1.54 1.52 1.47 1.35 1.31 1.11 1.09 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x S P:x S P:z S P:z S S P:z S P:y P:y P:z P:x P:z P:x P:z P:z P:z S P:y P:x -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -7.381 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 52 111 112 51 116 55 114 38 113 1 56 61 14 61 75 116 111 108 115 64 65 112 21 114 110 H C C H C H C H C H H N H N C C C C C C C C H C C -7.872 2.00 131 A 6.86 4.36 4.34 4.20 3.38 2.94 2.59 2.44 2.00 1.70 1.70 1.69 1.66 1.63 1.56 1.48 1.34 1.33 1.33 1.24 1.21 1.20 1.17 1.12 1.11 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:y S S P:x S P:z S P:x P:z P:y P:x P:z S P:x P:x P:x P:y P:x P:y P:x S P:x S P:y P:z -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -7.381 -5.593 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 12 51 111 73 16 52 112 20 73 38 107 77 77 106 62 1 116 110 114 78 105 62 109 55 113 56 61 66 H H C C H H C H C H C C C C N H C C C C C N C H C H N C -7.816 2.00 132 A 7.46 6.61 5.14 3.83 3.81 3.51 2.96 2.91 2.66 2.39 2.32 2.12 1.93 1.88 1.70 1.68 1.35 1.35 1.29 1.13 1.11 1.07 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z P:y S P:z S P:z P:z P:y P:z P:z S P:z P:z P:z S P:z P:y P:z S S P:z P:y -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 14 75 73 79 21 79 26 77 75 80 69 78 51 70 71 111 13 62 74 112 18 24 109 70 H C C C H C H C C C C C H C C C H N C C H H C C -7.748 2.00 133 A 3.68 3.36 2.61 2.30 2.28 2.10 1.94 1.88 1.83 1.71 1.58 1.56 1.40 1.40 1.38 1.29 1.29 1.26 1.22 1.22 1.21 1.16 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:y S P:y S P:x P:x P:y S P:y P:y P:y P:y P:x P:x P:x P:y P:z P:y P:y P:z S P:x P:y -5.278 -7.381 -6.661 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 2.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 117 61 51 67 14 62 68 73 12 65 75 69 62 81 108 111 74 112 71 64 108 38 65 76 Cu N H C H N C C H C C C N C C C C C C C C H C C -7.734 2.00 134 A 5.19 4.28 3.74 3.55 3.54 3.32 3.14 2.81 2.68 2.29 2.23 1.97 1.88 1.75 1.72 1.60 1.50 1.46 1.40 1.39 1.24 1.16 1.15 1.11 1.11 1.10 1.08 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S S P:z P:y S P:z P:z S S P:z P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 65 71 64 107 70 109 66 75 112 69 108 73 111 76 22 25 11 14 116 75 39 105 61 50 48 79 111 113 C C C C C C C C C C C C C C H H H H C C H C N H H C C C -7.372 2.00 135 A 6.59 6.05 5.88 5.55 4.10 3.74 3.03 2.85 2.81 2.71 2.65 2.43 1.90 1.68 1.51 1.50 1.49 1.42 1.42 1.38 1.26 1.13 1.13 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:x P:x P:y P:x P:x P:z P:y P:y P:y P:y P:x P:z P:x P:x P:y P:x P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 92 81 87 86 96 93 102 91 82 99 83 90 87 97 95 101 103 71 92 69 62 81 70 99 86 C C C C C C C C C C C C C C C C C C C C N C C C C -7.348 2.00 136 A 7.50 6.95 5.27 4.62 3.23 3.08 3.03 2.94 2.70 2.69 2.63 2.52 2.46 2.45 1.73 1.44 1.39 1.38 1.35 1.20 1.16 1.10 1.09 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x D:x2-y2 P:y P:x P:x P:y P:y P:x P:y P:y P:z P:x P:x P:x P:z P:x P:x P:y P:y P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 96 93 102 99 92 117 97 87 81 95 101 86 61 103 99 82 62 91 102 83 90 106 109 107 93 C C C C C Cu C C C C C C N C C C N C C C C C C C C -7.129 2.00 137 A 15.06 14.24 8.12 6.20 4.13 3.13 2.30 2.28 1.51 1.47 1.31 1.29 1.22 1.09 1.08 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z D:xz D:yz P:z P:z P:z P:y S P:x P:z S P:x P:y P:z -7.381 -7.381 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 1.00 1.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 62 61 64 66 117 117 107 70 109 73 5 111 71 3 62 75 67 N N C C Cu Cu C C C C H C C H N C C -6.837 2.00 138 A 18.80 18.54 18.54 18.39 2.48 2.43 2.28 2.28 1.66 1.59 1.44 1.39 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 98 95 94 97 101 104 100 103 94 98 97 95 C C C C C C C C C C C C -6.835 2.00 139 A 16.83 16.66 16.53 16.51 3.62 3.52 3.28 3.21 2.51 2.49 2.31 2.26 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:z P:z P:z P:x P:x P:x P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 89 90 88 91 88 89 91 90 82 85 84 83 88 91 C C C C C C C C C C C C C C -6.817 2.00 140 A 15.88 15.75 15.52 15.47 3.58 3.57 3.42 3.40 2.93 2.92 2.89 2.82 1.55 1.54 1.51 1.48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y P:x P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 104 100 103 101 103 101 104 100 97 94 98 95 100 103 104 101 C C C C C C C C C C C C C C C C -6.811 2.00 141 A 17.48 17.17 17.16 16.96 2.43 2.39 2.39 2.33 2.17 2.16 2.15 2.06 1.65 1.62 1.54 1.50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 85 83 84 82 89 88 91 90 84 83 85 82 83 82 85 84 C C C C C C C C C C C C C C C C -6.500 2.00 142 A 6.42 6.06 5.64 5.23 4.77 4.47 3.77 3.45 2.69 2.24 2.24 2.16 2.16 2.04 1.72 1.61 1.56 1.48 1.47 1.43 1.38 1.36 1.24 1.24 1.20 1.17 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x D:x2-y2 P:y P:y P:x P:y P:y P:x P:x P:x P:x P:x P:x P:y P:y P:x P:y P:y P:y P:x P:x P:z P:x P:y P:z -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 92 87 69 117 96 93 76 108 105 81 71 88 84 89 70 94 98 85 107 109 102 86 90 92 91 100 87 C C C Cu C C C C C C C C C C C C C C C C C C C C C C C -6.463 2.00 143 A 7.65 7.07 4.63 4.31 4.30 3.64 3.06 2.73 2.68 2.59 2.48 2.27 2.08 2.01 1.99 1.79 1.74 1.65 1.61 1.59 1.52 1.45 1.43 1.37 1.26 1.23 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:y P:y P:x P:y P:y P:y P:y P:x P:y P:y P:x P:y P:x P:y P:x P:x P:x P:y P:y P:y P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 96 93 92 87 108 105 69 102 94 98 107 76 109 100 81 99 71 104 88 84 89 95 61 97 86 85 70 C C C C C C C C C C C C C C C C C C C C C C N C C C C -6.248 2.00 144 A 21.43 20.87 16.40 15.86 1.76 1.21 1.18 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 110 106 109 107 115 110 106 C C C C C C C -6.165 2.00 145 A 19.59 19.18 15.40 13.84 3.25 2.99 2.86 1.74 1.71 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:z P:z P:x P:z P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 72 74 70 71 74 72 71 80 70 72 78 C C C C C C C C C C C -5.797 2.00 146 A 6.87 6.19 5.01 4.51 4.39 4.28 3.65 3.63 3.14 3.11 2.36 2.31 2.23 1.60 1.58 1.58 1.53 1.52 1.40 1.37 1.26 1.25 1.20 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:y P:x D:xy P:y P:y P:y P:x P:x P:x P:y P:y P:y P:y P:x P:x P:y P:x P:x P:x P:y P:y P:y P:y -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 117 108 69 117 105 99 102 86 76 81 110 106 96 103 74 92 101 72 83 82 94 93 107 98 Cu C C Cu C C C C C C C C C C C C C C C C C C C C -5.716 2.00 147 A 35.83 11.38 9.53 8.94 4.04 3.40 1.56 1.52 1.24 1.21 1 1 1 1 1 1 1 1 1 1 D:xz D:yz P:z D:z2 P:z P:z D:xy P:y P:y P:z -5.278 -5.278 -5.593 -5.278 -7.381 -5.593 -5.278 -5.593 -5.593 -7.381 2.00 2.00 0.67 2.00 1.00 0.67 2.00 0.67 0.67 1.00 117 117 65 117 61 66 117 108 105 62 Cu Cu C Cu N C Cu C C N -5.696 2.00 148 A 17.05 6.75 4.87 4.04 3.60 3.10 2.86 2.03 1.99 1.99 1.86 1.82 1.75 1.65 1.65 1.54 1.50 1.49 1.30 1.18 1.15 1.11 1.11 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 P:x P:x P:x P:y P:x P:y P:x D:xy P:y P:x D:xz P:x P:x P:z P:y P:x P:x P:x P:y P:y P:y P:z P:z P:z -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 117 69 76 86 108 81 105 72 117 99 74 117 83 82 65 102 70 92 71 110 106 107 69 61 66 Cu C C C C C C C Cu C C Cu C C C C C C C C C C C N C -5.397 2.00 149 A 54.62 19.10 8.81 3.80 2.56 2.42 2.08 1.39 1 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z D:z2 P:z D:xy P:z -5.278 -5.278 -5.278 -5.593 -5.278 -5.593 -5.278 -7.381 2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.00 117 117 117 64 117 66 117 62 Cu Cu Cu C Cu C Cu N -5.358 2.00 150 A 48.05 24.77 5.16 4.90 4.43 1.72 1 1 1 2 1 1 D:z2 D:xy D:xz S D:yz P:x -5.278 -5.278 -5.278 -4.834 -5.278 -7.381 2.00 2.00 2.00 1.00 2.00 1.00 117 117 117 117 117 62 Cu Cu Cu Cu Cu N -5.216 2.00 151 A 52.96 9.69 9.43 5.44 3.75 1.99 1.93 1.71 1.24 1 1 1 1 2 1 1 1 1 D:xy D:yz D:xz D:z2 S P:x P:y P:y D:x2-y2 -5.278 -5.278 -5.278 -5.278 -4.834 -7.381 -5.593 -5.593 -5.278 2.00 2.00 2.00 2.00 1.00 1.00 0.67 0.67 2.00 117 117 117 117 117 63 105 108 117 Cu Cu Cu Cu Cu N C C Cu -4.646 2.00 152 A 23.15 15.99 15.10 11.83 7.08 4.22 2.53 1.79 1.61 1.33 1.18 1 1 1 1 1 1 1 2 1 1 1 P:z P:z P:z D:xz D:z2 D:yz D:xy P:z P:x P:x P:y -5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -5.278 -0.001 -5.593 -7.381 -5.593 0.67 1.00 1.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 0.67 65 62 61 117 117 117 117 117 65 62 65 C N N Cu Cu Cu Cu Cu C N C -3.966 2.00 153 A 42.46 7.52 6.32 3.88 3.82 3.11 2.44 2.41 2.14 2.02 1.86 1.73 1.52 1.39 1 1 2 1 1 2 1 1 1 1 1 1 1 1 D:x2-y2 P:y P:y D:yz P:x S S P:y P:x D:xz P:y P:y P:x P:x -5.278 -7.381 -0.001 -5.278 -7.381 -4.834 -18.911 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 2.00 1.00 0.00 2.00 1.00 1.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 117 61 117 117 62 117 61 105 76 117 109 107 71 70 Cu N Cu Cu N Cu N C C Cu C C C C -2.434 0.00 154 A 5.92 5.55 5.42 5.10 4.87 4.34 3.53 3.18 2.59 2.50 2.27 2.17 2.05 1.95 1.85 1.82 1.82 1.81 1.60 1.59 1.53 1.47 1.42 1.38 1.37 1.37 1.31 1.22 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:x P:y P:x P:y P:x P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:y P:y P:x P:x P:x P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 81 102 86 99 96 92 93 87 108 69 94 98 84 88 85 89 100 106 104 110 83 72 105 103 74 82 76 101 102 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -2.369 0.00 155 A 6.07 5.63 5.44 5.22 4.89 4.88 4.11 3.73 2.44 2.34 2.17 2.11 2.07 1.99 1.93 1.91 1.89 1.79 1.57 1.28 1.28 1.28 1.19 1.14 1.14 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:x P:y P:y P:x P:y P:y P:x P:x P:x P:x P:x P:y P:y P:y P:y P:x P:y P:x P:x P:x P:y P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 81 102 96 86 92 99 93 87 94 98 84 88 85 89 69 108 100 104 106 72 110 83 82 74 103 101 102 C C C C C C C C C C C C C C C C C C C C C C C C C C C -1.691 0.00 156 A 19.23 18.42 12.12 11.28 2.05 2.01 1.86 1.78 1.62 1.60 1.52 1.25 1.21 1.09 1.06 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z S S S S P:y P:y P:x P:y P:y P:y P:y P:y P:x -5.593 -5.593 -7.381 -7.381 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 64 66 61 62 8 5 9 3 100 101 66 103 104 66 97 110 64 C C N N H H H H C C C C C C C C C -1.672 0.00 157 A 5.62 5.58 5.29 5.23 5.20 4.96 4.60 4.51 4.40 4.27 4.17 3.84 3.51 3.32 3.22 2.97 1.48 1.35 1.16 1.14 1.13 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:x P:y P:x P:y P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 90 95 98 89 91 97 88 94 83 85 82 84 103 104 101 100 89 88 66 104 90 64 C C C C C C C C C C C C C C C C C C C C C C -1.671 0.00 158 A 5.81 5.74 5.52 5.25 5.14 5.11 4.79 4.73 3.96 3.87 3.83 3.54 3.33 3.12 3.06 2.81 1.59 1.56 1.49 1.32 1.11 1.09 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:x P:x P:y P:x P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 95 91 98 97 88 90 94 89 82 83 84 85 103 104 101 100 64 66 88 89 91 61 104 90 C C C C C C C C C C C C C C C C C C C C C N C C -1.608 0.00 159 A 10.50 10.45 9.62 9.46 9.15 8.59 8.35 8.17 2.43 2.33 1.98 1.76 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 94 97 95 98 104 100 103 101 103 101 104 100 103 C C C C C C C C C C C C C -1.599 0.00 160 A 10.51 10.51 10.25 9.86 8.43 8.33 8.29 8.13 1.73 1.67 1.57 1.55 1.55 1.33 1.31 1.28 1.25 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:y P:z P:z P:z P:y P:y P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 85 84 82 83 90 89 88 91 91 90 83 88 89 82 84 85 83 82 C C C C C C C C C C C C C C C C C C -1.412 0.00 161 A 7.34 7.12 6.01 5.41 5.35 5.24 4.62 4.58 3.32 2.59 2.21 1.81 1.62 1.61 1.55 1.52 1.41 1.32 1.27 1.22 1.19 1.17 1.09 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:x P:x P:x S P:y P:x P:x P:z P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 93 96 105 108 87 92 76 69 106 109 95 97 101 98 74 90 91 117 94 72 70 87 89 88 108 C C C C C C C C C C C C C C C C C Cu C C C C C C C -1.331 0.00 162 A 16.64 16.41 16.40 14.91 2.59 2.32 1.22 1.18 1.18 -1.17 -1.13 1 1 1 1 1 1 1 1 1 2 2 P:y P:y P:y P:y P:x P:x P:z P:x P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 11.972 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 109 107 106 110 74 70 106 71 109 109 107 C C C C C C C C C C C -1.299 0.00 163 A 6.47 6.32 6.30 6.10 5.15 4.56 4.42 4.29 3.84 3.20 1.99 1.96 1.84 1.84 1.80 1.66 1.54 1.48 1.23 1.19 1.18 1.17 1.15 1.11 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:x P:y P:y P:y P:x P:x P:y P:y P:y P:x P:x P:x P:z P:y P:x P:x P:x P:z P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 87 93 92 96 69 76 108 105 110 72 90 107 95 97 91 82 71 87 103 89 86 83 92 94 88 98 C C C C C C C C C C C C C C C C C C C C C C C C C C -1.268 0.00 164 A 17.00 15.64 15.11 14.72 3.26 2.81 2.70 2.41 2.36 1.99 1.88 1.55 -1.15 -1.08 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:x P:x P:x P:x P:z P:z P:z P:y P:y P:z P:y P:y P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 11.972 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 70 71 74 72 71 74 72 107 110 70 109 106 70 71 C C C C C C C C C C C C C C -0.617 0.00 165 A 22.53 14.87 6.60 6.30 -4.82 4.79 2.94 2.41 1.84 1.59 1.57 1.48 1.40 1.20 1.19 1.01 2 3 1 1 2 1 1 2 2 1 1 1 1 1 2 1 S S S S S S S S S P:x P:x P:y P:y D:x2-y2 S S -4.834 1.324 -6.661 -6.661 18.492 -6.661 -18.911 10.544 10.544 -5.593 -5.593 -5.593 -5.593 -5.278 10.544 -6.661 1.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 0.00 0.67 0.67 0.67 0.67 2.00 0.00 1.00 117 117 59 60 63 58 63 60 59 81 86 102 99 117 58 39 Cu Cu H H N H N H H C C C C Cu H H -0.410 0.00 166 A 6.55 6.08 5.61 5.58 3.81 3.09 3.04 2.94 2.68 2.65 2.48 2.46 2.26 2.19 2.04 1.93 1.86 1.78 1.63 1.57 1.53 -1.51 1.49 1.46 1.39 1.22 1.08 1.01 1 1 1 1 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 P:y P:y P:y P:y S P:y P:y S P:y P:x P:y P:x P:x P:x S P:y S P:z P:z P:y P:y S P:y S P:y P:y P:x P:x -5.593 -5.593 -5.593 -5.593 1.324 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 18.492 -0.001 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.00 0.00 1.00 0.67 0.67 0.67 0.67 105 99 108 102 117 107 96 117 93 86 109 81 69 76 60 104 58 102 99 100 95 63 117 59 97 101 92 108 C C C C Cu C C Cu C C C C C C H C H C C C C N Cu H C C C C -0.343 0.00 167 A 7.67 7.63 7.52 6.95 4.06 3.66 3.27 2.93 2.80 2.66 2.41 2.28 2.28 1.98 1.62 1.50 1.46 1.32 1.27 1.24 1.20 1.15 1.11 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:z P:x P:y P:x P:y P:y P:y P:z P:x P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 69 86 76 81 105 108 99 102 92 70 85 87 71 84 76 90 96 91 107 93 109 69 82 81 104 C C C C C C C C C C C C C C C C C C C C C C C C C 0.127 0.00 168 A 25.56 6.80 2.98 2.70 2.32 -2.16 1.96 1.96 1.94 1.92 1.83 1.80 -1.70 1.70 1.52 1.51 1.50 -1.45 1.44 -1.41 1.28 1.24 1.20 1.20 -1.17 1.12 1.09 1.09 1.01 1.01 1.01 1.01 1.00 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 1 2 2 1 1 2 2 1 2 2 1 P:z P:z S P:z S S P:y S S S P:z S S S S P:x S S S S S S S S S S S S S S S S P:y -0.001 -5.593 -6.661 -5.593 -6.661 12.567 -0.001 -6.661 -6.661 -6.661 -5.593 -6.661 12.567 -6.661 -6.661 -0.001 -6.661 12.567 10.544 12.567 -6.661 -6.661 -6.661 10.544 12.567 -6.661 -6.661 10.544 10.544 -6.661 10.544 10.544 -5.593 0.00 0.67 1.00 0.67 1.00 0.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 117 65 35 64 2 115 117 19 57 20 66 24 78 56 53 117 26 113 57 80 14 51 1 35 116 18 22 18 56 12 14 2 115 Cu C H C H C Cu H H H C H C H H Cu H C H C H H H H C H H H H H H H C 0.402 0.00 169 A 5.53 5.28 -4.79 4.79 4.58 3.73 3.41 3.16 3.14 2.97 -2.79 2.72 2.71 2.69 2.66 2.64 -2.62 2.58 2.55 2.46 -2.46 2.43 2.11 2.09 2.07 2.02 -2.02 1.99 1.93 1.87 1.85 1.79 1.76 -1.68 1.53 1.52 1.46 1.45 1.43 1.36 1.31 1.30 1.12 1.11 1.11 1.11 1.09 1.09 1.07 1.04 1.03 1.03 1 1 2 1 1 3 1 1 2 2 2 1 1 1 1 2 2 1 1 1 2 2 1 1 2 1 2 1 2 1 2 1 2 2 2 1 2 2 2 1 2 1 2 2 1 1 2 2 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 12.567 -6.661 -6.661 1.324 -6.661 -6.661 10.544 10.544 12.567 -6.661 -6.661 -6.661 -6.661 10.544 18.492 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 10.544 -6.661 12.567 -6.661 10.544 -6.661 10.544 -6.661 10.544 12.567 10.544 -6.661 10.544 10.544 10.544 -6.661 10.544 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 9 8 68 59 60 117 58 23 9 8 79 22 52 7 10 7 63 17 12 15 77 23 14 5 10 3 67 51 17 27 12 21 60 65 14 16 22 52 59 28 15 6 6 58 13 11 5 3 27 51 21 18 H H C H H Cu H H H H C H H H H H N H H H C H H H H H C H H H H H H C H H H H H H H H H H H H H H H H H H 0.501 0.00 170 A 5.89 5.44 -4.75 4.04 3.74 -3.51 3.51 3.27 3.27 -3.21 2.88 2.78 2.77 2.76 2.74 2.64 2.42 2.38 2.33 2.23 1.90 1.88 1.86 1.66 1.64 1.56 1.55 1.53 1.52 1.52 1.45 1.44 1.43 1.42 1.36 1.32 1.30 1.30 1.18 1.13 -1.08 1.06 1.06 1 1 2 1 1 2 1 2 2 2 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 2 2 1 1 2 2 1 2 1 1 2 1 1 2 1 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 12.567 -6.661 -6.661 12.567 -6.661 10.544 10.544 12.567 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -14.091 10.544 -6.661 12.567 10.544 -6.661 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 1.00 0.00 0.00 1.00 5 3 67 37 53 114 47 5 3 116 38 49 53 36 37 50 6 54 55 48 47 52 50 38 46 48 6 45 27 36 49 23 55 28 13 52 51 67 54 21 79 51 11 H H C H H C H H H C H H H H H H H H H H H H H H H H H H H H H H H H H H H C H H C H H 0.668 0.00 171 A 5.08 5.06 4.99 4.85 4.74 4.69 4.63 4.52 4.46 4.39 3.68 3.49 3.33 3.05 2.86 2.49 2.24 2.21 2.17 2.10 2.03 2.00 1.98 1.96 1.95 1.91 1.90 1.87 1.82 1.82 1.78 1.77 1.44 1.33 -1.32 1.32 -1.32 -1.31 -1.29 1.26 -1.24 -1.22 -1.20 -1.17 1.13 -1.10 -1.10 -1.07 -1.05 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 10.544 -4.834 12.567 -6.661 12.567 12.567 12.567 10.544 12.567 12.567 12.567 12.567 10.544 12.567 12.567 12.567 12.567 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 42 44 32 43 31 34 33 40 41 45 30 29 46 49 28 44 27 32 31 45 40 43 30 34 33 29 41 4 42 47 46 49 117 98 7 89 88 94 28 97 91 90 95 27 92 96 104 85 84 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Cu C H C C C H C C C C H C C C C C 0.729 0.00 172 A 8.08 7.66 7.39 7.29 6.99 6.94 5.97 5.88 5.61 5.54 2.90 2.90 2.87 2.75 2.74 2.72 2.26 2.23 2.11 2.08 2.00 1.93 -1.85 -1.83 1.79 1.77 -1.75 -1.74 -1.73 -1.64 -1.54 -1.53 -1.45 -1.44 1.29 1.23 1.15 1.15 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 12.567 12.567 -6.661 -6.661 12.567 12.567 12.567 12.567 12.567 12.567 12.567 12.567 10.544 10.544 10.544 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 42 33 34 41 43 31 32 40 44 4 33 34 42 41 43 31 32 40 44 30 29 90 91 46 45 95 97 92 96 89 88 94 98 30 29 46 45 H H H H H H H H H H H H H H H H H H H H H H C C H H C C C C C C C C H H H H 0.873 0.00 173 A 4.78 4.71 4.68 4.16 4.13 3.84 3.84 3.72 3.67 3.37 2.67 2.49 2.27 2.14 2.13 2.06 2.00 1.97 1.93 1.80 1.80 1.73 1.72 1.71 1.64 1.63 1.59 1.58 1.50 1.45 1.44 1.40 1.39 1.36 1.32 1.31 -1.10 1.09 1.08 -1.04 1.02 1.01 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 2 1 1 2 1 1 2 2 2 1 2 2 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 12.567 10.544 10.544 12.567 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 117 42 41 4 49 43 33 7 34 50 13 11 28 1 40 27 49 48 6 42 21 38 7 50 41 10 4 31 16 1 32 47 43 33 34 44 95 13 28 96 27 52 Cu H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C H H C H H 0.947 0.00 174 A 8.92 6.35 5.28 5.23 3.72 3.63 3.21 3.10 3.10 -3.04 2.95 -2.64 2.58 2.23 2.11 1.97 1.87 1.80 1.77 1.71 1.68 1.58 1.53 1.47 1.46 1.43 1.30 -1.22 1.13 1.13 1.13 1.11 1.07 1.05 1.03 1 2 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 2 1 1 2 2 1 2 1 1 1 2 2 1 1 1 2 2 1 P:z P:z P:z P:z S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -5.593 -0.001 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 12.567 -6.661 10.544 10.544 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 0.67 0.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 65 117 66 64 22 21 15 57 18 79 25 77 16 22 57 54 21 15 39 13 25 18 59 16 11 27 17 116 39 56 55 48 13 11 28 C Cu C C H H H H H C H C H H H H H H H H H H H H H H H C H H H H H H H 1.035 0.00 175 A 6.13 -5.38 4.46 4.42 4.29 4.11 -4.00 3.56 3.54 3.49 3.22 3.17 3.02 2.77 2.68 -2.59 -2.53 2.38 2.31 2.29 2.20 2.17 2.17 2.09 2.08 2.01 2.00 1.82 1.73 1.65 1.62 1.59 1.56 1.52 1.49 1.43 1.42 1.36 1.30 1.27 1.24 1.23 1.22 1.22 1.19 1.06 1.03 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 2 2 2 1 1 2 1 2 2 1 2 2 2 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 12.567 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 12.567 12.567 10.544 10.544 10.544 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -14.091 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 55 116 38 47 53 54 114 36 16 55 48 37 21 23 53 77 79 38 48 47 28 50 54 17 16 36 11 37 21 50 15 20 46 23 11 27 22 116 13 20 39 28 1 1 49 17 5 H C H H H H C H H H H H H H H C C H H H H H H H H H H H H H H H H H H H H C H H H H H H H H H 1.115 0.00 176 A 7.09 5.91 4.13 3.88 -3.78 3.53 3.39 3.32 3.16 3.02 2.89 2.82 2.75 2.47 2.39 2.26 2.25 2.23 2.21 2.17 -2.16 2.10 2.03 1.95 1.94 1.85 -1.85 1.64 1.54 1.54 1.50 1.49 -1.46 1.25 1.21 1.19 1.17 1.16 1.16 1.12 1.10 1.09 1.05 1.02 1.01 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 2 1 1 2 1 2 1 2 1 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -6.661 10.544 -6.661 12.567 10.544 10.544 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 10.544 10.544 -14.091 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 28 49 8 9 68 30 47 27 45 5 28 4 10 42 33 34 49 41 29 3 67 46 8 11 9 43 83 10 5 12 37 20 103 23 1 47 13 4 17 27 50 3 30 42 68 H H H H C H H H H H H H H H H H H H H H C H H H H H C H H H H H C H H H H H H H H H H H C 1.294 0.00 177 A 5.19 5.12 4.97 4.68 3.72 3.34 3.29 3.25 3.03 2.95 2.75 -2.71 2.63 2.60 2.48 2.47 2.24 2.11 2.08 1.95 1.90 1.85 1.85 1.70 -1.68 1.61 -1.57 1.54 -1.53 1.33 1.28 1.20 1.18 -1.16 1.16 1.13 1.12 -1.06 1.05 1.03 1.02 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 2 2 2 2 1 1 1 1 2 1 1 2 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 12.567 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 10.544 12.567 10.544 12.567 -6.661 -6.661 -6.661 -6.661 12.567 -14.091 -6.661 10.544 12.567 10.544 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 39 57 18 25 7 6 10 57 39 27 18 115 29 15 30 25 56 36 22 45 28 7 58 49 67 6 113 10 68 4 33 3 47 80 115 46 15 78 27 36 9 H H H H H H H H H H H C H H H H H H H H H H H H C H C H C H H H H C C H H C H H H 1.378 0.00 178 A 5.88 5.68 4.98 4.17 4.07 4.06 3.61 3.18 3.15 2.92 2.83 2.39 -2.02 1.98 1.97 1.89 1.73 1.63 1.61 1.57 1.39 1.36 1.28 1.26 1.22 1.19 1.19 -1.06 1.06 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 2 1 2 2 2 1 S S S S S S S S S S S S S P:z P:z P:z S S S S S S S S P:x S S S S -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -5.593 -5.593 -5.593 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 10.544 -7.381 10.544 10.544 12.567 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 0.67 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 8 117 29 27 59 46 5 47 17 58 16 17 77 65 66 64 34 29 37 43 59 18 46 37 63 27 8 78 11 H Cu H H H H H H H H H H C C C C H H H H H H H H N H H C H 1.509 0.00 179 A 7.40 6.23 5.69 3.81 3.72 2.96 2.84 2.70 2.54 2.24 2.23 2.22 2.13 2.02 1.96 1.95 1.72 1.71 1.66 1.64 1.61 1.52 -1.51 1.40 1.40 1.39 1.28 1.27 1.27 -1.18 -1.16 1.16 -1.11 1.10 1.07 -1.06 1.04 1.04 1.03 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 2 1 2 2 1 2 1 2 2 S S S P:z S S S S S S S S S S S S S S S S S S P:z S P:z P:z S S S S S S S S S P:z S S S -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 11.972 10.544 -5.593 -5.593 -6.661 10.544 -6.661 12.567 12.567 -6.661 12.567 10.544 -6.661 11.972 -6.661 10.544 10.544 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 0.67 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 30 45 28 65 49 30 55 27 32 14 45 9 28 33 29 31 3 7 48 25 60 32 85 27 64 66 13 49 21 116 104 53 85 53 41 104 57 25 29 H H H C H H H H H H H H H H H H H H H H H H C H C C H H H C C H C H H C H H H 1.550 0.00 180 A 13.67 7.50 5.53 5.20 5.06 4.52 3.41 3.25 2.84 2.69 2.56 2.36 2.26 -2.11 2.04 1.84 1.76 1.75 1.64 -1.59 1.53 -1.52 1.49 1.46 -1.45 1.28 1.25 -1.23 1.18 -1.16 1.11 -1.11 1.09 1 1 1 2 1 1 1 2 2 1 1 2 1 2 2 1 2 1 1 2 1 2 1 1 2 1 2 2 2 2 1 2 1 S S S S S S S S P:z S S S S S S S S S S S S P:z S S P:z P:z S S S S S P:z S -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -0.001 -6.661 -6.661 10.544 -6.661 12.567 10.544 -6.661 10.544 -6.661 -6.661 12.567 -6.661 11.972 -6.661 -6.661 11.972 -5.593 10.544 12.567 10.544 12.567 -6.661 11.972 -6.661 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 1.00 46 47 40 46 43 54 44 40 117 26 5 47 1 100 54 37 43 49 24 116 57 100 9 52 94 65 44 101 37 80 45 101 51 H H H H H H H H Cu H H H H C H H H H H C H C H H C C H C H C H C H 1.582 0.00 181 A 9.56 4.70 4.67 4.65 3.81 3.52 3.20 2.66 2.51 2.33 2.30 2.29 2.05 2.02 2.00 1.98 1.87 1.82 1.56 1.55 1.55 -1.55 1.51 1.50 1.41 -1.41 1.36 1.35 1.32 1.25 1.22 -1.22 1.21 -1.19 1.16 -1.11 -1.07 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 2 2 2 1 1 1 2 1 2 1 1 1 2 1 2 1 2 2 S S S S S S S S S P:y S S S S S S P:z S S S P:z S S P:x S S S S S P:x P:x P:x S P:z S S P:z -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -0.001 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 10.544 -0.001 12.567 -6.661 -7.381 -6.661 12.567 -6.661 10.544 -6.661 -5.593 -5.593 15.778 -6.661 11.972 -6.661 12.567 11.972 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 0.67 0.00 1.00 0.00 1.00 0.00 0.00 29 34 31 59 27 29 56 31 32 117 7 117 19 8 12 58 65 20 34 56 117 84 23 63 15 79 21 59 3 84 68 63 22 88 26 115 84 H H H H H H H H H Cu H Cu H H H H C H H H Cu C H N H C H H H C C N H C H C C 1.622 0.00 182 A 6.23 5.78 4.76 4.15 4.08 3.71 3.40 2.85 2.85 2.81 2.77 2.57 2.28 2.27 2.23 2.18 2.14 1.95 1.75 1.62 1.50 1.45 1.37 1.36 1.25 1.24 1.21 1.20 -1.11 1.10 1.09 -1.03 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 S S S S S S S S S P:y S S S S S S S S S S S S S P:z S P:z P:x S P:z S S S -6.661 -6.661 -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 10.544 11.972 -6.661 10.544 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.00 0.00 1.00 0.00 0.00 30 45 59 9 44 117 41 26 40 117 32 33 30 45 56 13 44 28 49 32 23 31 43 64 7 65 63 41 85 52 40 85 H H H H H Cu H H H Cu H H H H H H H H H H H H H C H C N H C H H C 1.685 0.00 183 A 4.99 3.89 3.85 3.80 3.71 3.42 3.21 3.17 2.81 2.75 2.67 2.39 2.35 2.17 -1.96 -1.83 1.80 1.77 1.74 1.51 1.39 1.39 1.32 1.32 1.23 1.23 1.22 1.20 1.19 1.15 1.07 1.04 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 S S P:y S S S S S S S S S S S S S S S S S S P:z S S P:x S S S S S S S -4.834 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 10.544 10.544 10.544 -5.593 -6.661 -6.661 -7.381 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 117 38 117 3 45 48 6 29 60 30 55 50 59 36 67 114 21 11 38 6 55 65 8 46 63 4 35 3 16 13 22 45 Cu H Cu H H H H H H H H H H H C C H H H H H C H H N H H H H H H H 1.821 0.00 184 A 4.42 4.16 4.16 3.46 3.45 3.42 3.35 3.22 2.87 2.73 2.58 2.39 2.34 2.32 2.29 2.12 1.66 1.60 1.59 1.54 1.43 1.32 1.32 1.26 1.25 1.24 1.21 1.20 1.20 1.18 1.17 1.17 1.16 -1.12 1.10 1.10 1.07 -1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 3 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 S S S P:y P:y P:y S S P:y P:y P:y P:y P:y S S P:y P:y S S P:z S S P:y S S P:y P:z P:z S S P:y S S P:z P:z S S P:x P:z -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 10.544 -5.593 10.544 -6.661 -5.593 1.324 -6.661 -5.593 -5.593 -5.593 10.544 -6.661 -5.593 -6.661 -6.661 11.972 -5.593 -6.661 -6.661 11.972 -5.593 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.00 0.67 0.00 1.00 0.67 0.00 1.00 0.67 0.67 0.67 0.00 1.00 0.67 1.00 1.00 0.00 0.67 1.00 1.00 0.00 0.67 41 44 50 103 102 101 52 51 104 97 96 99 95 40 43 100 109 38 44 106 41 17 107 117 60 108 98 94 50 36 98 56 48 106 100 1 25 114 110 H H H C C C H H C C C C C H H C C H H C H H C Cu H C C C H H C H H C C H H C C 1.856 0.00 185 A 5.06 4.53 4.16 3.97 3.85 3.68 3.54 3.37 2.70 2.69 2.67 2.37 2.32 2.13 1.90 1.82 1.81 1.78 1.78 1.67 1.63 1.63 1.52 1.45 -1.44 1.38 1.36 1.33 1.32 1.31 1.29 1.28 1.25 1.22 1.21 1.13 1.02 1.01 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 S S S S S S S S P:x S S S P:x S P:x S S S P:x P:z S P:x P:x P:x P:y S S S P:x P:x S S P:z S S P:z S P:z -6.661 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -0.001 10.544 -5.593 -5.593 -5.593 11.972 10.544 -6.661 -6.661 -5.593 -5.593 10.544 10.544 -5.593 -6.661 10.544 -5.593 10.544 -5.593 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.00 0.00 0.67 0.67 0.67 0.00 0.00 1.00 1.00 0.67 0.67 0.00 0.00 0.67 1.00 0.00 0.67 0.00 0.67 11 117 33 32 7 38 10 16 81 50 39 12 82 6 83 34 31 18 91 117 32 85 92 90 77 33 52 51 86 84 38 16 72 60 11 89 39 88 H Cu H H H H H H C H H H C H C H H H C Cu H C C C C H H H C C H H C H H C H C 1.877 0.00 186 A 14.15 4.77 4.50 3.70 3.20 3.18 3.04 2.67 2.08 -2.04 -2.03 2.03 1.97 -1.84 1.79 1.77 1.77 1.75 1.68 1.60 1.55 1.50 1.44 1.43 1.39 1.29 1.27 1.21 1.17 1.14 1.13 1.06 1.06 -1.01 1.01 -1.01 1.01 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 S S S S S S S S S P:y P:x S P:x P:x S S P:x S S S S P:x P:x S P:x S P:x S P:x S S S P:x P:y S P:y S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 11.972 11.972 -6.661 -5.593 11.972 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 10.544 -5.593 -6.661 -6.661 10.544 -5.593 11.972 -6.661 11.972 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.00 0.67 1.00 1.00 0.00 0.67 0.00 1.00 0.00 1.00 7 6 13 10 14 9 26 7 21 68 67 23 65 65 34 5 83 37 55 31 48 68 67 46 81 3 82 13 91 1 8 9 84 79 52 65 30 H H H H H H H H H C C H C C H H C H H H H C C H C H C H C H H H C C H C H 1.938 0.00 187 A 6.53 5.31 4.25 3.61 3.44 3.31 3.30 2.95 2.51 -2.32 2.30 2.14 2.05 1.83 1.75 1.74 1.73 1.70 1.54 1.48 1.43 1.39 1.32 1.18 -1.17 1.13 1.08 1.08 1.04 1.00 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 3 2 1 2 2 2 1 1 1 1 S S S S P:z P:z S S P:z P:z P:z P:z S S S S S S S S S S S S S S S P:z P:z P:x -6.661 -6.661 -6.661 -6.661 -5.593 -7.381 -6.661 -6.661 -5.593 15.778 -5.593 -0.001 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 1.324 10.544 -6.661 10.544 12.567 10.544 -6.661 -7.381 -7.381 -5.593 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.00 0.67 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 59 60 58 56 65 63 1 45 66 63 64 117 44 41 29 56 39 18 17 37 117 1 51 45 115 44 12 62 61 92 H H H H C N H H C N C Cu H H H H H H H H Cu H H H C H H N N C 2.081 0.00 188 A 3.60 3.48 3.12 2.50 2.48 2.44 2.42 2.24 1.96 1.89 1.86 1.80 1.69 1.68 1.67 1.65 1.62 1.57 1.56 1.54 1.42 1.37 1.37 1.32 1.20 1.20 1.20 1.18 1.16 1.15 1.14 1.14 1.13 1.12 -1.11 1.11 1.11 1.10 1.07 1.07 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 1 1 1 1 2 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 S S S S P:x S S S S S S P:x P:x P:x S S S S P:x S P:x S P:z S S P:x S P:x S S P:y S P:x S P:z P:y S S P:y P:x S P:z P:z -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 10.544 10.544 -5.593 1.324 -5.593 -6.661 -5.593 -6.661 10.544 -5.593 10.544 -5.593 -6.661 10.544 -5.593 10.544 -5.593 10.544 11.972 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.00 0.00 0.67 0.00 0.67 1.00 0.67 1.00 0.00 0.67 0.00 0.67 1.00 0.00 0.67 0.00 0.67 0.00 0.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 34 33 20 31 88 53 32 57 14 21 13 92 90 89 22 12 34 33 69 117 87 29 91 46 57 82 31 70 28 32 96 53 71 20 91 94 27 55 95 74 30 84 90 H H H H C H H H H H H C C C H H H H C Cu C H C H H C H C H H C H C H C C H H C C H C C 2.166 0.00 189 A 4.73 4.49 3.65 3.20 3.19 3.06 2.67 2.51 2.49 2.43 2.38 2.23 2.22 2.05 1.97 1.96 1.94 1.90 1.67 1.53 1.29 1.28 -1.27 1.22 1.20 1.19 1.19 -1.18 1.14 1.14 1.12 1.12 -1.11 1.10 1.08 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 2 2 2 2 1 1 2 1 1 1 2 S S S S S S S S S S S S S S S S P:y S S P:y S S S S P:y S S P:z S S S S P:x P:y P:x S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -5.593 -6.661 -6.661 -5.593 10.544 -6.661 12.567 -6.661 -5.593 10.544 10.544 11.972 10.544 10.544 -6.661 -6.661 11.972 -5.593 -5.593 -6.661 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.67 1.00 1.00 0.67 0.00 1.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 0.67 1.00 0.00 43 41 20 23 33 39 40 32 47 17 44 49 12 43 41 28 108 34 9 109 33 15 77 48 94 47 17 97 20 40 1 36 113 110 70 25 32 H H H H H H H H H H H H H H H H C H H C H H C H C H H C H H H H C C C H H 2.200 0.00 190 A 14.57 3.79 3.47 3.44 2.77 2.76 2.33 2.20 2.17 2.09 2.02 1.93 1.91 1.85 1.82 -1.79 1.78 -1.76 1.76 1.75 1.52 1.46 1.43 1.38 1.34 1.25 1.23 1.22 1.19 1.06 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 3 1 1 1 1 2 1 2 1 1 1 1 S S S S S S S S S P:z S P:z P:z S S P:z P:y S S P:z S S S S P:y S P:y S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -7.381 -6.661 -0.001 -5.593 -6.661 -6.661 15.778 -7.381 12.567 1.324 -5.593 -6.661 -6.661 -6.661 10.544 -5.593 10.544 -5.593 -6.661 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 1.00 1.00 0.00 0.67 0.00 0.67 1.00 1.00 1.00 60 37 17 41 38 44 2 43 24 63 58 117 78 3 49 63 63 114 117 113 57 19 59 41 107 38 105 34 33 51 H H H H H H H H H N H Cu C H H N N C Cu C H H H H C H C H H H 2.301 0.00 191 A 7.89 6.78 5.15 -2.51 2.37 2.35 2.12 2.10 1.94 1.93 1.88 -1.86 1.83 1.82 1.75 1.65 1.58 1.57 1.53 1.51 1.51 1.48 1.42 1.38 1.38 1.36 1.33 1.31 -1.23 1.15 1.14 1.11 1.02 -1.00 1 1 3 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 S S S P:y P:y S S S P:y S P:y S P:y S P:y S S S P:y P:y S P:y P:y S P:y P:z S P:y S S S S P:y P:z -6.661 -6.661 1.324 15.778 -5.593 -6.661 -6.661 -6.661 -7.381 -6.661 -5.593 12.567 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -0.001 12.567 10.544 -4.834 -6.661 -5.593 15.778 1.00 1.00 0.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 60 58 117 63 105 25 16 40 63 11 97 78 109 26 93 19 43 18 98 110 55 96 106 52 95 63 45 117 80 58 117 59 94 63 H H Cu N C H H H N H C C C H C H H H C C H C C H C N H Cu C H Cu H C N 2.319 0.00 192 A 6.67 5.79 4.93 3.95 -3.55 3.26 2.67 2.64 2.37 2.29 2.10 2.02 1.99 1.91 1.90 1.88 1.55 1.50 1.49 1.45 1.41 1.40 1.23 1.23 1.16 1.11 1.11 1.09 1.08 1.04 1.03 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 3 1 1 1 1 S S S S S S S S S S P:y S S S S S S S S S P:y S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 10.544 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -14.091 10.544 -6.661 -5.593 10.544 -6.661 -6.661 -6.661 -6.661 1.324 -6.661 -6.661 -6.661 -6.661 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 2.00 0.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 26 56 25 31 80 4 27 26 3 14 115 30 34 40 35 25 11 80 31 17 108 4 43 55 47 45 117 42 53 50 20 H H H H C H H H H H C H H H H H H C H H C H H H H H Cu H H H H 2.393 0.00 193 A 4.86 3.81 3.41 3.11 3.02 2.73 2.68 2.52 2.31 2.15 2.11 1.89 1.86 1.78 1.77 1.72 -1.70 1.56 1.56 1.36 1.35 1.29 -1.28 1.27 1.24 1.24 1.20 1.17 1.17 1.16 1.15 1.13 1.13 1.13 1.10 1.01 -1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 S S S S S S S S S S S S S P:y P:y S S P:x S S P:x S P:y S P:x S P:x S S S P:x P:x S P:x S P:x S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -7.381 -5.593 -6.661 12.567 -5.593 -6.661 10.544 -5.593 10.544 11.972 10.544 -5.593 -6.661 -5.593 -6.661 -6.661 10.544 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 0.00 0.67 1.00 0.67 1.00 1.00 0.00 0.67 0.67 1.00 0.67 1.00 0.67 0.00 58 25 26 42 22 59 48 47 35 54 40 13 1 63 80 36 113 69 2 54 91 42 80 47 92 5 87 39 44 22 70 89 52 90 53 76 116 H H H H H H H H H H H H H N C H C C H H C H C H C H C H H H C C H C H C C 2.438 0.00 194 A 6.25 4.35 4.18 3.59 2.85 2.62 2.21 2.18 2.11 1.88 1.85 1.77 1.72 -1.71 1.61 1.57 1.51 1.43 1.42 1.39 1.36 1.34 1.33 -1.30 -1.26 1.24 1.19 1.19 1.13 1.11 1.11 1.10 1.08 1.07 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 S S S S S S S S S S S P:x P:x S S S S P:x S S P:z S P:x P:y S P:x P:x S P:x S S S P:x P:y P:x P:x S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 12.567 -6.661 -6.661 -14.091 -5.593 10.544 -6.661 -7.381 -6.661 -5.593 15.778 12.567 -5.593 -5.593 -6.661 -5.593 -6.661 -4.834 10.544 -5.593 -7.381 -5.593 -5.593 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 1.00 2.00 0.67 0.00 1.00 1.00 1.00 0.67 0.00 0.00 0.67 0.67 1.00 0.67 1.00 1.00 0.00 0.67 1.00 0.67 0.67 0.00 58 53 59 24 22 23 51 3 18 20 21 87 91 80 48 31 80 89 24 10 63 12 79 63 78 75 92 9 76 34 117 53 90 63 74 73 58 H H H H H H H H H H H C C C H H C C H H N H C N C C C H C H Cu H C N C C H 2.509 0.00 195 A 14.69 9.81 8.37 7.37 5.98 3.80 -3.33 3.00 2.95 -2.82 2.42 2.38 2.29 2.20 2.09 -2.09 2.06 2.05 -1.84 1.72 1.45 -1.44 1.39 1.30 1.27 1.22 1.20 1.15 -1.14 1.10 -1.05 1.04 1.03 -1.02 1.02 1 3 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 2 1 2 2 1 2 2 S S S S S S S S S P:y S S S S S S S S S S S S S S S S S S S S P:y S S S S -6.661 1.324 -6.661 -6.661 10.544 -6.661 12.567 -6.661 -6.661 11.972 10.544 -6.661 -6.661 -6.661 -6.661 12.567 -14.091 10.544 12.567 -6.661 -6.661 12.567 -6.661 -14.091 10.544 -6.661 -6.661 -6.661 -4.834 -6.661 11.972 10.544 -6.661 12.567 10.544 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 2.00 0.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 4 117 32 31 4 28 92 23 27 92 32 15 22 39 16 79 92 31 89 42 6 88 53 89 22 12 51 40 117 2 89 39 8 77 15 H Cu H H H H C H H C H H H H H C C H C H H C H C H H H H Cu H C H H C H 2.513 0.00 196 A 10.81 7.67 7.48 5.93 5.93 4.42 3.21 3.14 2.65 2.57 -2.49 2.43 2.38 2.37 2.21 -2.18 2.17 2.14 1.89 1.72 1.71 1.70 1.69 1.67 -1.65 1.55 1.47 -1.32 -1.25 -1.22 1.13 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 2 2 2 2 2 S S S S S S S S S S S S P:y P:z P:y P:x S S S S S P:z S S P:z S S P:z S S P:z -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -7.381 -5.593 -0.001 11.972 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 10.544 -6.661 11.972 -14.091 10.544 11.972 12.567 12.567 -0.001 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 42 54 58 40 44 42 35 36 57 1 96 47 63 115 117 96 2 49 14 10 44 116 40 56 115 96 54 116 98 94 117 H H H H H H H H H H C H N C Cu C H H H H H C H H C C H C C C Cu 2.619 0.00 197 A 5.78 4.10 3.67 2.60 2.37 2.22 2.16 2.06 1.88 1.82 1.82 1.75 1.74 -1.73 1.69 1.68 1.62 1.52 1.48 -1.46 1.43 1.41 1.39 1.35 -1.34 1.33 1.29 1.25 1.24 1.21 1.20 1.20 1.18 1.17 1.11 1.07 1.07 1.04 1.02 1.02 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S P:x S S P:x S S S S S P:x S S P:x S P:x P:y P:x S S S S P:x S P:x S S S P:y P:z S P:y S P:y P:y P:z -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -5.593 -6.661 -6.661 -6.661 -6.661 12.567 -5.593 -6.661 -6.661 -5.593 -6.661 11.972 -5.593 -5.593 10.544 -6.661 12.567 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 10.544 -5.593 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.67 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.67 1.00 0.00 0.67 0.67 0.00 1.00 0.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.00 0.67 0.67 0.67 15 50 10 36 11 88 26 15 87 8 20 6 38 68 89 39 23 114 18 114 94 90 10 44 113 25 92 34 91 33 29 2 93 87 42 98 36 95 96 72 H H H H H C H H C H H H H C C H H C H C C C H H C H C H C H H H C C H C H C C C 2.689 0.00 198 A 8.68 4.78 4.45 4.37 4.13 3.51 3.34 3.29 3.00 2.91 2.65 2.63 2.45 2.38 -2.08 2.02 -1.76 1.75 1.73 1.68 1.63 1.41 1.31 1.25 1.21 1.20 1.18 -1.17 1.16 1.15 1.10 1.10 1.09 1.08 1.08 -1.08 1.06 -1.05 -1.04 1.02 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 2 2 S S S S S S S S S S S S S S S S P:x S S S S P:x S S S P:y S S S S S S P:z S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 11.972 -6.661 -6.661 10.544 -14.091 -5.593 -6.661 -6.661 -6.661 -5.593 -14.091 12.567 -14.091 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 12.567 -6.661 12.567 12.567 10.544 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 0.67 1.00 1.00 1.00 0.67 2.00 0.00 2.00 1.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 0.00 42 40 54 4 30 44 42 1 45 34 36 6 31 33 96 12 96 32 28 4 96 98 51 52 22 89 94 94 91 3 49 43 90 40 20 67 10 92 91 33 H H H H H H H H H H H H H H C H C H H H C C H H H C C C C H H H C H H C H C C H 2.709 0.00 199 A 4.89 4.83 4.31 3.72 2.31 2.29 2.25 1.96 1.88 1.74 1.63 1.63 1.57 1.55 1.54 1.42 1.42 1.37 1.36 -1.33 1.32 1.32 1.32 1.32 1.28 1.24 1.23 1.21 -1.18 1.18 -1.18 1.16 1.14 1.13 1.10 1.09 1.09 1.06 1.03 1.02 1 1 3 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 S S S S P:x S S S S S S S S S P:y S S S S S S P:z S S S S S P:x S P:z S S P:y S S S P:y P:x S S -6.661 -6.661 1.324 -6.661 -5.593 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -14.091 -6.661 -6.661 12.567 -6.661 -5.593 -6.661 -6.661 -6.661 -14.091 -6.661 -5.593 12.567 -5.593 12.567 -6.661 -5.593 -6.661 -6.661 10.544 -5.593 -5.593 10.544 -6.661 1.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.67 0.00 0.67 0.00 1.00 0.67 1.00 1.00 0.00 0.67 0.67 0.00 1.00 4 29 117 32 88 13 33 39 4 27 46 48 34 50 94 12 89 51 57 84 53 87 22 44 60 90 31 90 92 91 89 25 93 17 21 29 98 89 32 42 H H Cu H C H H H H H H H H H C H C H H C H C H H H C H C C C C H C H H H C C H H 2.735 0.00 200 A 6.72 6.29 6.16 5.61 3.88 3.81 3.81 2.66 2.60 2.50 2.40 2.23 2.19 1.82 -1.74 -1.74 1.72 1.65 -1.65 -1.60 1.55 1.51 1.39 1.35 1.26 1.26 -1.26 1.22 1.19 1.18 1.17 1.16 1.12 1.12 1.11 1.10 -1.09 1.09 1.09 1 1 1 1 3 1 1 1 2 1 2 2 2 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S S S S S S S S S S S P:y S P:z S S P:y P:z S S P:y P:y S P:z S S P:z P:z S P:z -6.661 -6.661 -6.661 -6.661 1.324 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 -6.661 12.567 12.567 -14.091 -6.661 12.567 12.567 -5.593 -14.091 -5.593 -6.661 -6.661 -5.593 11.972 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -14.091 -14.091 -5.593 11.972 -6.661 -5.593 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 2.00 1.00 0.00 0.00 0.67 2.00 0.67 1.00 1.00 0.67 0.00 1.00 1.00 0.67 0.67 1.00 0.67 2.00 2.00 0.67 0.00 1.00 0.67 45 43 41 46 117 38 52 37 45 39 46 41 43 55 97 104 97 50 95 100 94 95 96 6 49 93 97 57 59 114 98 5 93 104 100 95 104 58 99 H H H H Cu H H H H H H H H H C C C H C C C C C H H C C H H C C H C C C C C H C 2.769 0.00 201 A 6.62 5.61 4.59 3.86 2.99 2.98 2.75 2.68 2.63 2.38 2.32 2.23 -2.15 2.07 2.01 1.83 1.56 -1.52 1.47 -1.47 1.34 -1.34 1.34 -1.33 1.30 1.29 -1.25 1.24 1.22 1.19 1.16 1.15 1.14 1.12 1.11 1.11 1.10 -1.07 1.07 -1.05 1.02 1.02 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 2 2 2 2 1 1 1 3 2 1 1 1 2 2 2 2 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -14.091 12.567 -14.091 12.567 -6.661 12.567 -14.091 12.567 10.544 10.544 12.567 10.544 -6.661 -6.661 -6.661 1.324 10.544 -14.091 -6.661 -6.661 10.544 11.972 10.544 12.567 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 0.00 2.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 15 30 20 34 54 36 1 56 33 15 4 31 79 22 45 42 91 77 79 85 40 68 85 91 22 30 114 34 8 26 43 117 54 88 9 21 36 77 33 116 24 38 H H H H H H H H H H H H C H H H C C C C H C C C H H C H H H H Cu H C H H H C H C H H 2.885 0.00 202 A 6.03 2.69 2.48 2.47 2.12 2.03 1.91 1.90 1.88 1.82 1.75 1.72 1.65 1.63 1.56 1.56 1.51 1.49 1.49 1.48 1.38 1.37 1.30 1.24 1.23 1.22 1.16 1.11 1.11 1.09 1.04 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 S S S S P:y P:y S S P:y S P:x S S S P:y P:y S P:y P:x S P:y S S S P:x P:x P:y P:x P:y P:y P:x S P:y P:y -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 10.544 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -0.001 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.00 10 23 51 26 100 105 56 18 99 41 86 13 48 33 68 104 6 102 84 16 103 43 34 10 81 85 106 83 110 101 82 46 93 117 H H H H C C H H C H C H H H C C H C C H C H H H C C C C C C C H C Cu 2.926 0.00 203 A 5.20 4.99 2.96 2.91 2.25 2.12 2.11 1.99 1.92 1.90 1.84 1.83 1.77 1.73 1.65 1.54 1.51 1.39 1.33 1.31 1.26 1.24 1.24 1.23 1.20 1.15 1.11 1.10 1.09 -1.08 -1.07 1.07 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 S S S S P:x P:x S P:x S S P:x P:x P:x S S S S P:z P:z P:x P:x P:z S P:y S S S S S S P:y P:z S P:x -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 10.544 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -6.661 10.544 10.544 12.567 11.972 -5.593 -6.661 -5.593 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.67 53 56 46 41 83 84 60 81 18 12 82 86 85 11 17 43 53 87 81 115 76 76 6 115 25 72 39 41 18 78 116 86 20 74 H H H H C C H C H H C C C H H H H C C C C C H C H C H H H C C C H C 2.931 0.00 204 A 4.24 3.08 3.00 2.56 2.51 2.49 2.09 2.00 1.96 1.89 1.76 1.74 1.70 1.67 1.66 1.56 1.54 1.43 1.40 1.37 1.29 1.28 1.26 1.15 1.11 1.11 1.09 1.06 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 2 1 S S S S S S S P:z P:y S S P:y S P:y P:z P:y P:y P:y P:z P:y S S S P:x S P:x P:x S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 10.544 -6.661 1.324 -5.593 -6.661 -5.593 -5.593 -6.661 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.00 0.00 0.67 1.00 0.67 0.67 1.00 0.00 1.00 36 33 54 57 18 29 34 116 103 22 14 104 53 102 102 105 99 100 99 101 33 26 117 86 5 114 84 23 34 44 H H H H H H H C C H H C H C C C C C C C H H Cu C H C C H H H