AMS 2021.101 r94406 2021-05-14 2024-08-02T15:24:45.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 605.226590 AuxInfo=1/0/N:28,30,33,34,51,53,55,56,26,68,22,24,69,12,5,23,25,48,50,20,21,72,67,6,4,19,73,11,9,16,17,18,10,13,14,7,3;8;49/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(16,17,18,19)(20,21,22,23)(24,25)(26,27)(28,29)(30,31,32,33,34,35)(36,37);;/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,36-1,37-1;;/rA:77nHHNC3C3C3NCuCFCC3FFHFFFC3C3C3C3CC3CC3HCHCHHCCHHHHHHHHHHHHHCN4CCHCHCCHHHHHHHHHHC3C3C3HHC3C3HHHH/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;;s28;s28;s28;s30;s30;s30;s33;s33;s33;s34;s34;s34;;s8;;s1s2s48;s48;s48;s50;s50;s50;s56;s56;s56;s55;s55;s55;s53;s53;s53;s51;s12s50;s12;s35s68;s26;s68;s48s69;s3s67s72;s12;s49;s49;s49;/rC:-.0671,4.0165,2.6208;1.1707,3.1184,3.5457;1.9136,4.2881,6.5294;3.004,4.913,6.9214;4.2501,4.2935,7.1247;4.5706,2.9411,6.9301;3.7529,1.9918,6.4783;1.9472,2.328,6.0848;2.9374,6.4253,7.1664;2.0382,6.7433,8.1443;6.0122,2.5468,7.2802;-1.6139,5.1032,7.2341;2.5447,7.0862,6.0368;4.1309,6.9698,7.5431;5.0524,4.9321,7.4726;6.694,2.0884,6.1894;6.0431,1.5598,8.2231;6.7476,3.5811,7.7841;4.1745,.6441,6.2534;4.6948,.2908,4.9902;3.9558,-.3212,7.2572;5.0281,-1.0471,4.7639;4.7776,1.323,3.8809;4.3052,-1.6471,6.9876;3.2581,.0554,8.5509;4.8479,-2.0124,5.7555;5.4324,-1.3443,3.795;6.0326,1.1917,3.0106;4.7989,2.3196,4.3489;3.4953,1.2419,3.0332;4.1454,-2.4106,7.751;3.2793,1.1539,8.6349;3.936,-.5237,9.7984;1.7832,-.3765,8.4612;-1.5128,5.8159,3.9106;6.0846,2.0298,2.2982;6.0249,.2598,2.4238;6.9416,1.2018,3.6304;3.4624,2.0492,2.2856;2.6063,1.3337,3.6783;3.4391,.2713,2.5134;3.8759,-1.6232,9.8177;3.4388,-.1483,10.7066;4.9971,-.2365,9.8357;1.3218,.0405,7.5514;1.2131,-.0249,9.3349;1.7063,-1.4749,8.4064;1.1693,5.2687,3.9223;.0894,1.8421,5.5998;.2045,4.3416,8.8408;.9659,4.0527,3.0037;2.1874,5.1987,4.3355;1.0748,6.5824,3.1325;1.2827,4.5523,8.9068;.036,2.8213,9.002;-.479,5.0982,9.9871;-.4072,6.1862,9.8366;.0048,4.8439,10.9429;-1.5437,4.8307,10.0749;-1.011,2.5212,8.8325;.3334,2.5011,10.0132;.6766,2.285,8.287;1.8749,6.6274,2.377;1.1753,7.4485,3.8029;.112,6.6664,2.6042;1.6552,4.0943,2.1457;-.2716,4.7945,7.4699;-2.0626,5.4623,5.9615;-1.1574,5.5316,4.903;5.1217,-3.0521,5.5638;-3.1178,5.6897,5.7969;.1972,5.2351,5.0892;.6288,4.8549,6.3797;-2.329,5.0564,8.0568;-.4518,2.6962,5.3858;-.4157,1.3829,6.3708;-.0205,1.2186,4.7886;/R:/0/N:28,30,33,34,51,53,55,56,26,68,22,24,69,12,5,23,25,48,50,20,21,72,67,6,4,19,73,11,9,8,16,17,18,10,13,14,49,7,3/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(16,17,18,19)(20,21,22,23)(24,25)(26,27)(28,29)(31,32,33,34,35,36)(38,39)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.3,37.4 VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 1645.55277219 4716.80171388 Tetrahydrofuran DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H -0.36150637953382 3.87362850000256 2.50737697686894 adf.R=1.30 H 0.77389403131199 2.80007929689886 3.36170796662252 adf.R=1.30 N 2.01931214026752 4.25709468275652 6.40396858614408 adf.R=1.83 C 3.07319528468388 4.91812622325146 6.84886733565803 adf.R=2.00 C 4.3019008474136 4.3428477051188 7.18846469731253 adf.R=2.00 C 4.6005382139612 2.98405349418774 7.09738807560211 adf.R=2.00 N 3.758867019711 2.04642211958025 6.68644847201998 adf.R=1.83 Cu 1.99417207576169 2.33104346891182 6.17458766683239 adf.R=1.883 C 2.95475595092902 6.44712165499824 6.96951945977157 adf.R=2.00 F 2.06565660989748 6.80895826411334 7.93236797782468 adf.R=1.72 C 6.00605658315536 2.53562571593084 7.5238745453897 adf.R=2.00 C -1.47363236314381 5.04071600225242 7.27143448984869 adf.R=2.00 F 2.52654062686746 6.97623614109457 5.79296058069333 adf.R=1.72 F 4.14057629086765 7.03031910229726 7.27174638777317 adf.R=1.72 H 5.08260240351006 5.00397736363867 7.54581470556225 adf.R=1.30 F 6.74325403746496 2.12656173552414 6.45576284725329 adf.R=1.72 F 5.92926614207788 1.49530484166342 8.395110886840749 adf.R=1.72 F 6.69404163910891 3.52993945999742 8.136058318442579 adf.R=1.72 C 4.09314157688665 0.72026205244138 6.31857322653682 adf.R=2.00 C 4.66910564079689 0.48935963468408 5.03966040366566 adf.R=2.00 C 3.74225981594105 -0.33371706171278 7.1991923351757 adf.R=2.00 C 4.91422360772548 -0.83377571772212 4.68060059360599 adf.R=2.00 C 4.90630979152595 1.6346164563018 4.07433373350466 adf.R=2.00 C 4.01457885914604 -1.63666265302565 6.78739946548688 adf.R=2.00 C 3.06194656055051 -0.05065843240858 8.522409537868169 adf.R=2.00 C 4.59744343074707 -1.88607780431586 5.54427425116666 adf.R=2.00 H 5.35513912034595 -1.0578480818653 3.70937455263719 adf.R=1.30 C 6.14394600719078 1.43696385945311 3.19213876350313 adf.R=2.00 H 5.06380933473937 2.55494897167722 4.65714898480782 adf.R=1.30 C 3.64452664885262 1.85249295891749 3.22108204575813 adf.R=2.00 H 3.77037257474591 -2.47297132965682 7.44329245620181 adf.R=1.30 H 3.09540103031333 1.03845353733805 8.69107373221699 adf.R=1.30 C 3.77238911720506 -0.72551904563565 9.704034485602881 adf.R=2.00 C 1.58548321729274 -0.4758237781091 8.441759567248781 adf.R=2.00 H -1.60089344058568 5.4852494781261 3.89657061297188 adf.R=1.30 H 6.33436844820904 2.35326011929306 2.61373120054472 adf.R=1.30 H 6.00408174715298 0.6151919252439501 2.47370256113741 adf.R=1.30 H 7.03111796296784 1.2179578231169 3.80423804863814 adf.R=1.30 H 3.76347170798034 2.72658419397511 2.56407508774616 adf.R=1.30 H 2.76480165498486 2.03772840856115 3.85956557831102 adf.R=1.30 H 3.4258728352977 0.96591808372391 2.60586154556865 adf.R=1.30 H 3.71532366188681 -1.8222217575048 9.6311527617402 adf.R=1.30 H 3.29234256597121 -0.42626662258878 10.64795836631039 adf.R=1.30 H 4.83206471944197 -0.43646341546089 9.74149325694302 adf.R=1.30 H 1.09611608917464 -0.02279882119582 7.56602091421042 adf.R=1.30 H 1.04043981100874 -0.16696226361001 9.34608752546233 adf.R=1.30 H 1.49874730635941 -1.56854233326331 8.334239242878381 adf.R=1.30 C 1.07799308296887 4.93889652468162 3.7669684819735 adf.R=2.00 N 0.15355979800822 1.75372424990244 5.72798865250272 adf.R=1.83 C 0.43609807777185 4.40381797191208 8.81752510172657 adf.R=2.00 C 0.67941906081653 3.76912755775947 2.85149436822706 adf.R=2.00 H 2.11242954913895 4.76729657588474 4.10788445591142 adf.R=1.30 C 1.04856255052389 6.26689259932578 2.99203149219583 adf.R=2.00 H 1.5193514574468 4.59545483268816 8.81522646814433 adf.R=1.30 C 0.24910013491455 2.90279723453322 9.10381506590142 adf.R=2.00 C -0.17148772701604 5.25749378350327 9.937987513876269 adf.R=2.00 H -0.1040242081627 6.32827283424833 9.695790391787 adf.R=1.30 H 0.3723043497519 5.07481389765919 10.87684355842538 adf.R=1.30 H -1.22856808340765 5.00612316446134 10.11320687531492 adf.R=1.30 H -0.80851562269677 2.6097749542811 9.011415910800981 adf.R=1.30 H 0.59470285343832 2.65989034057268 10.12014154264093 adf.R=1.30 H 0.84303351103345 2.288450756008 8.410431210242971 adf.R=1.30 H 1.78851110158908 6.24239603125296 2.17780669673969 adf.R=1.30 H 1.27733431863468 7.11501003206069 3.65143984394537 adf.R=1.30 H 0.05780577172923 6.43835959450073 2.5434778308354 adf.R=1.30 H 1.33346633596377 3.73825249460643 1.96701954644435 adf.R=1.30 C -0.11789424833817 4.76164931845811 7.44850238592809 adf.R=2.00 C -1.99994931023987 5.2949590435648 6.00372765199307 adf.R=2.00 C -1.17370191071056 5.27991527511545 4.87919397112431 adf.R=2.00 H 4.80087273205213 -2.91413678609568 5.23844317349787 adf.R=1.30 H -3.06561053730889 5.50334910931416 5.89159269819729 adf.R=1.30 C 0.18829837447431 4.99797847120011 4.9945555397057 adf.R=2.00 C 0.70053590036708 4.75019583093048 6.29011135764508 adf.R=2.00 H -2.13907101919008 5.0509480460098 8.13476165360453 adf.R=1.30 H -0.39829277596561 2.5226890381559 5.31521648792576 adf.R=1.30 H -0.3779989510399 1.45841504392527 6.56071864346749 adf.R=1.30 H 0.08883940887018001 0.96630010981074 5.06581773658376 adf.R=1.30 End BondOrders 1 51 1.0 2 51 1.0 3 4 1.5 3 73 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 49 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 67 1.5 12 68 1.5 12 74 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 70 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 69 1.0 48 51 1.0 48 52 1.0 48 53 1.0 48 72 1.0 49 75 1.0 49 76 1.0 49 77 1.0 50 54 1.0 50 55 1.0 50 56 1.0 50 67 1.0 51 66 1.0 53 63 1.0 53 64 1.0 53 65 1.0 55 60 1.0 55 61 1.0 55 62 1.0 56 57 1.0 56 58 1.0 56 59 1.0 67 73 1.5 68 69 1.5 68 71 1.0 69 72 1.5 72 73 1.5 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 605.226590 AuxInfo=1/0/N:28,30,33,34,51,53,55,56,26,68,22,24,69,12,5,23,25,48,50,20,21,72,67,6,4,19,73,11,9,16,17,18,10,13,14,7,3;8;49/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(16,17,18,19)(20,21,22,23)(24,25)(26,27)(28,29)(30,31,32,33,34,35)(36,37);;/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,36-1,37-1;;/rA:77nHHNC3C3C3NCuCFCC3FFHFFFC3C3C3C3CC3CC3HCHCHHCCHHHHHHHHHHHHHCN4CCHCHCCHHHHHHHHHHC3C3C3HHC3C3HHHH/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;;s28;s28;s28;s30;s30;s30;s33;s33;s33;s34;s34;s34;;s8;;s1s2s48;s48;s48;s50;s50;s50;s56;s56;s56;s55;s55;s55;s53;s53;s53;s51;s12s50;s12;s35s68;s26;s68;s48s69;s3s67s72;s12;s49;s49;s49;/rC:-.0671,4.0165,2.6208;1.1707,3.1184,3.5457;1.9136,4.2881,6.5294;3.004,4.913,6.9214;4.2501,4.2935,7.1247;4.5706,2.9411,6.9301;3.7529,1.9918,6.4783;1.9472,2.328,6.0848;2.9374,6.4253,7.1664;2.0382,6.7433,8.1443;6.0122,2.5468,7.2802;-1.6139,5.1032,7.2341;2.5447,7.0862,6.0368;4.1309,6.9698,7.5431;5.0524,4.9321,7.4726;6.694,2.0884,6.1894;6.0431,1.5598,8.2231;6.7476,3.5811,7.7841;4.1745,.6441,6.2534;4.6948,.2908,4.9902;3.9558,-.3212,7.2572;5.0281,-1.0471,4.7639;4.7776,1.323,3.8809;4.3052,-1.6471,6.9876;3.2581,.0554,8.5509;4.8479,-2.0124,5.7555;5.4324,-1.3443,3.795;6.0326,1.1917,3.0106;4.7989,2.3196,4.3489;3.4953,1.2419,3.0332;4.1454,-2.4106,7.751;3.2793,1.1539,8.6349;3.936,-.5237,9.7984;1.7832,-.3765,8.4612;-1.5128,5.8159,3.9106;6.0846,2.0298,2.2982;6.0249,.2598,2.4238;6.9416,1.2018,3.6304;3.4624,2.0492,2.2856;2.6063,1.3337,3.6783;3.4391,.2713,2.5134;3.8759,-1.6232,9.8177;3.4388,-.1483,10.7066;4.9971,-.2365,9.8357;1.3218,.0405,7.5514;1.2131,-.0249,9.3349;1.7063,-1.4749,8.4064;1.1693,5.2687,3.9223;.0894,1.8421,5.5998;.2045,4.3416,8.8408;.9659,4.0527,3.0037;2.1874,5.1987,4.3355;1.0748,6.5824,3.1325;1.2827,4.5523,8.9068;.036,2.8213,9.002;-.479,5.0982,9.9871;-.4072,6.1862,9.8366;.0048,4.8439,10.9429;-1.5437,4.8307,10.0749;-1.011,2.5212,8.8325;.3334,2.5011,10.0132;.6766,2.285,8.287;1.8749,6.6274,2.377;1.1753,7.4485,3.8029;.112,6.6664,2.6042;1.6552,4.0943,2.1457;-.2716,4.7945,7.4699;-2.0626,5.4623,5.9615;-1.1574,5.5316,4.903;5.1217,-3.0521,5.5638;-3.1178,5.6897,5.7969;.1972,5.2351,5.0892;.6288,4.8549,6.3797;-2.329,5.0564,8.0568;-.4518,2.6962,5.3858;-.4157,1.3829,6.3708;-.0205,1.2186,4.7886;/R:/0/N:28,30,33,34,51,53,55,56,26,68,22,24,69,12,5,23,25,48,50,20,21,72,67,6,4,19,73,11,9,8,16,17,18,10,13,14,49,7,3/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(16,17,18,19)(20,21,22,23)(24,25)(26,27)(28,29)(31,32,33,34,35,36)(38,39)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.3,37.4 1762.89017300 20.94930900 1823.58111119 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 H H N C C C N Cu C F C C F F H F F F C C C C C C C C H C H C H H C C H H H H H H H H H H H H H C N C C H C H C C H H H H H H H H H H C C C H H C C H H H H -0.07601190 -0.09415823 -0.30576497 0.10831633 0.00155559 0.10533105 -0.31772996 0.68387016 0.59727188 -0.27111804 0.59737931 0.04204981 -0.27322990 -0.25003218 -0.04261635 -0.27713981 -0.27776399 -0.25097460 0.05485459 0.01182377 0.01103576 0.03969792 0.11929446 0.03998692 0.11749102 0.03842543 -0.06240626 0.21564369 -0.08568493 0.20937349 -0.06154442 -0.08857483 0.21516249 0.20941382 -0.05906887 -0.06927507 -0.07268572 -0.06646149 -0.07001804 -0.10411541 -0.07698339 -0.07330503 -0.06997346 -0.06534231 -0.09888047 -0.07085940 -0.07607412 0.11836656 0.00025951 0.12010756 0.21038214 -0.08228988 0.21579995 -0.07906195 0.21072189 0.21597082 -0.06940820 -0.06776596 -0.07219408 -0.07548068 -0.06644595 -0.10350827 -0.06860394 -0.06618700 -0.07372619 -0.06702466 0.00686165 0.03902086 0.04402866 -0.06173669 -0.06027146 0.00680639 0.06252827 -0.06102782 0.01400730 0.04617495 0.05351185 -0.06453194 -0.08439394 -0.30270687 0.11518827 -0.03398539 0.11603047 -0.31004111 0.36860224 0.58699642 -0.23847065 0.58938508 0.01709498 -0.23598637 -0.23079137 -0.01872559 -0.23797346 -0.23923715 -0.22946519 0.06888244 0.00751716 0.00673115 0.01719508 0.10777140 0.01701812 0.10695147 0.00906989 -0.03971939 0.18060299 -0.06637551 0.18410351 -0.03821522 -0.06997317 0.17996178 0.18330419 -0.03373852 -0.05571707 -0.06832069 -0.05579257 -0.04471008 -0.10937064 -0.06853108 -0.06905568 -0.05596485 -0.05498573 -0.10096829 -0.04708378 -0.06736218 0.10440040 -0.37157615 0.10323773 0.17973101 -0.06231954 0.17965569 -0.05558974 0.18380394 0.18047038 -0.06071086 -0.05257514 -0.06790683 -0.06348689 -0.04186282 -0.09934832 -0.05166084 -0.05854167 -0.07296011 -0.04507613 0.00221733 0.00748741 0.01695791 -0.04342396 -0.03877296 0.00119132 0.07874222 -0.03670593 0.16618883 0.20919235 0.21902824 -0.04333905 -0.09572701 -0.24699077 0.12162415 -0.27287276 0.12106185 -0.25472495 0.39234456 0.58755261 -0.23240765 0.58713651 -0.17763358 -0.21829852 -0.19533706 0.06774328 -0.21415290 -0.23859641 -0.20332236 0.07665959 0.00596465 0.04247446 -0.17109654 0.15554605 -0.19147087 0.15592136 -0.20691724 0.10097933 0.20769495 -0.05669802 0.16443144 0.12519770 -0.06906310 0.21624099 0.14598904 0.13209854 -0.05744330 -0.07984056 -0.08758277 -0.04770607 -0.13371897 -0.03801500 -0.09596981 -0.05994741 -0.06642889 -0.12128145 -0.05229772 -0.03650988 0.15451341 -0.50633505 0.16564860 0.17520579 -0.05823204 0.20972534 -0.05921572 0.16728311 0.21892410 -0.08668694 -0.05469524 -0.07937919 -0.05674274 -0.04181352 -0.10011406 -0.05025416 -0.07866796 -0.09844070 -0.04583420 0.00155214 -0.25565671 -0.19238745 0.12954942 0.16080795 -0.00314477 0.07764420 0.12581176 0.22561214 0.24261144 0.27144059 -359.488872 351.000574 -20.715759 -416.465778 -0.337040 -3.977314 -449.984198 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 H H N C C C N Cu C F C C F F H F F F C C C C C C C C H C H C H H C C H H H H H H H H H H H H H C N C C H C H C C H H H H H H H H H H C C C H H C C H H H H 0.03059887 0.12417980 -0.64332066 0.08368278 -0.02821857 0.08232427 -0.69719167 0.44132118 1.35457813 -0.45125239 1.36334634 -0.03546224 -0.45328912 -0.45883182 0.12730105 -0.45018025 -0.45099445 -0.45978557 0.12853339 -0.03217831 -0.02621248 -0.03215549 -0.33822467 -0.03225862 -0.34596952 -0.03290007 0.06503204 -0.06791350 0.20625739 -0.09478724 0.06218854 0.20712474 -0.06048423 -0.09572123 0.06622952 0.04576455 0.03131035 0.05611193 0.05230760 0.12199198 0.03568109 0.03165397 0.04267026 0.05648231 0.11174390 0.05117036 0.04420405 -0.33322610 -0.53912342 -0.31177402 -0.10043452 0.19743036 -0.06144124 0.19555983 -0.13032034 -0.07712641 0.05899749 0.05062493 0.03405412 0.03044624 0.04782909 0.16357106 0.04251689 0.05997197 0.03655427 0.05109918 -0.04770379 -0.03607879 -0.04091843 0.02320736 0.02642978 -0.06078267 0.12725387 0.07135700 0.32419932 0.23918849 0.22218023 -2.88292254 -1.47620530 -0.95347728 1.757356 -6.76086903 -23.30988998 -61.57662894 -5.57761697 -37.89957393 12.33848600 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 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 -115.956106 -73.403888 -73.387670 -73.160042 -33.280089 -33.257689 -31.089996 -31.049947 -31.038714 -31.015398 -24.247043 -23.922019 -22.789627 -21.810992 -21.619492 -20.534179 -20.484374 -20.217439 -19.803860 -19.740493 -19.317623 -18.254739 -18.219168 -18.132550 -18.119420 -17.929252 -17.088749 -17.064947 -16.988724 -16.981587 -16.557807 -15.885386 -15.808386 -15.636208 -15.442342 -15.285024 -14.990248 -14.939194 -14.914820 -14.853212 -14.685942 -14.647413 -13.721783 -13.594811 -13.498145 -13.400146 -12.846209 -12.800953 -12.668010 -12.442365 -12.350100 -12.075093 -11.904770 -11.594698 -11.517782 -11.499984 -11.487281 -11.398220 -11.274346 -11.189598 -11.077461 -11.021134 -10.960959 -10.886502 -10.829442 -10.761344 -10.722076 -10.717005 -10.622145 -10.493090 -10.436310 -10.268313 -10.262446 -10.141723 -10.063750 -9.960611 -9.930232 -9.903660 -9.883642 -9.808866 -9.660873 -9.629325 -9.553427 -9.522730 -9.496344 -9.409663 -9.276495 -9.184446 -9.134973 -9.047370 -8.796416 -8.681796 -8.655709 -8.590667 -8.562989 -8.416474 -8.390609 -8.355124 -8.215915 -8.087407 -7.977459 -7.927461 -7.910420 -7.867707 -7.704879 -6.397422 -6.333230 -6.255368 -6.238825 -6.154731 -5.914679 -5.790278 -5.577391 -5.242930 -4.364550 -2.877024 -1.437481 -1.432242 -1.267631 -1.140194 -0.748401 -0.446999 0.273379 0.579917 0.690106 0.783171 1.092157 1.176247 1.251584 1.288862 1.527027 1.575283 1.762843 1.826066 1.894265 1.966174 2.103145 2.217042 2.255047 2.323254 2.343252 2.464360 2.493266 2.550892 2.729793 2.826868 2.837481 2.922409 2.991745 3.103998 3.245741 3.262411 3.427672 3.490067 3.554496 3.600702 3.692034 3.811841 3.889226 3.916451 4.024676 4.076272 4.247185 4.290895 4.335867 4.343711 4.486279 4.520159 4.800479 4.935952 4.955268 5.066346 5.067955 5.282150 5.320107 5.526250 5.572206 5.687999 5.762766 6.014266 6.077245 6.154897 6.187190 6.312741 6.449640 6.521814 6.665684 6.990907 7.190056 7.378342 7.473366 7.569413 7.696372 7.781549 7.915911 7.972248 8.130479 8.285871 8.341349 8.556043 8.589088 8.673205 8.820878 9.166069 9.219182 9.303371 9.407734 9.456702 9.589960 9.775461 9.908913 10.029700 10.086088 10.158870 10.386553 10.434837 10.517131 10.625508 10.735554 10.830049 10.882708 10.939054 11.066106 11.231873 11.525108 11.575409 11.731657 11.796880 11.871194 11.906974 11.954540 12.237637 12.360316 12.444268 12.541649 12.632123 12.720381 12.823203 12.904971 13.022013 13.048353 13.134957 13.223184 13.396726 13.488372 13.811019 13.905326 14.053749 14.322376 14.535391 14.566002 14.666933 14.800805 14.910727 14.977387 15.056577 15.120431 15.261952 15.380738 15.594925 15.617285 15.726999 15.844750 15.982108 16.196473 16.351192 16.440549 16.583555 16.679534 16.733147 17.017819 17.109641 17.255245 17.351402 17.526884 17.710414 18.129793 18.172446 18.343447 18.483206 18.826019 19.050851 19.156181 19.342973 19.440917 19.695611 19.727362 19.906315 19.955345 19.971218 20.057882 20.299763 20.362920 20.442861 20.670474 20.728242 20.792650 20.877557 21.134837 21.146920 21.320633 21.353902 21.411344 21.615546 21.649196 21.725891 21.917530 21.972054 22.168737 22.242761 22.309769 22.438206 22.516498 22.584854 22.655481 22.846012 23.000051 23.193605 23.256375 23.468321 23.651810 23.675588 23.831505 23.860627 23.996137 24.080963 24.092561 24.159023 24.335144 24.431911 24.502008 24.603125 24.814747 24.849742 24.998102 25.038491 25.103631 25.263650 25.344108 25.443179 25.522869 25.585560 25.662316 25.810258 25.860054 26.048418 26.238317 26.283965 26.378487 26.570513 26.760496 26.794706 26.916131 26.960460 27.119647 27.391050 27.626729 27.665859 27.746726 27.845642 28.014608 28.147717 28.284541 28.469998 28.574910 28.755298 28.917033 28.997182 29.162537 29.213145 29.437069 29.501816 29.513012 29.694404 29.932585 30.131417 30.328101 30.342296 30.572161 30.598902 30.910983 31.044751 31.210954 31.342979 31.471574 31.633346 31.701468 31.956576 32.053179 32.335716 32.443260 32.715579 32.744434 32.959556 33.042674 33.154201 33.252621 33.411957 33.638913 33.720467 34.148642 34.262269 34.512083 34.723906 34.865421 35.190967 35.348336 35.401140 35.661115 35.700871 35.885908 35.954446 36.186133 36.360708 36.518502 36.586128 36.683801 36.714954 36.953065 37.151048 37.201205 37.511941 37.560177 37.601178 37.686991 37.806144 37.862311 38.066326 38.109594 38.302720 38.531638 38.690983 38.835424 38.958307 39.042340 39.102061 39.231414 39.331122 39.386868 39.617590 39.724898 39.746160 39.965241 40.012890 40.331404 40.448925 40.547367 40.655564 40.828168 40.897216 40.929555 41.272837 41.377902 41.518732 41.791495 41.858862 41.985384 42.037863 42.137492 42.212585 42.403683 42.530409 42.664185 42.859248 43.019212 43.156709 43.250018 43.443105 43.505575 43.606473 43.678931 43.934028 43.974139 44.136649 44.300503 44.435345 44.580657 44.782339 44.963269 45.093124 45.124414 45.192595 45.350677 45.543039 45.622779 45.750408 46.014930 46.083260 46.198515 46.442938 46.497571 46.594268 46.750416 46.961069 47.165176 47.193644 47.323760 47.567091 47.651774 47.658608 47.729354 48.038905 48.099549 48.251103 48.383337 48.617931 48.867315 48.993310 49.105310 49.239164 49.392629 49.591516 49.794362 49.900825 50.134814 50.282283 50.550797 50.715699 50.780126 50.926157 51.294115 51.380520 51.581298 51.756144 51.907402 52.012123 52.137766 52.320668 52.465298 52.662596 52.809982 52.895727 53.175949 53.479545 53.626643 53.648943 53.932704 53.944459 54.102732 54.316529 54.411589 54.543959 54.612833 54.774311 54.842846 55.099894 55.281153 55.376553 55.585226 55.767779 55.947046 56.059207 56.219632 56.349011 56.506083 56.584340 56.727283 56.825683 57.123990 57.218118 57.303635 57.577032 57.712828 57.823371 58.010214 58.119771 58.279230 58.450286 58.522272 58.620964 58.929621 58.960312 59.122778 59.200524 59.301851 59.481563 59.560011 59.934620 60.086833 60.181120 60.610113 60.807707 60.840294 61.185820 61.293951 61.519029 61.581574 61.772449 62.049029 62.143889 62.326595 62.500032 62.648769 62.816256 63.200637 63.525626 63.748445 64.268648 64.318994 64.677011 64.816326 65.013614 65.028530 65.294023 65.572970 65.615591 66.197399 66.314833 66.403296 66.770001 67.130763 67.245174 67.554752 67.828681 68.501947 69.263228 69.617014 69.903358 70.310430 70.912553 71.296190 71.611491 72.047846 72.185943 72.381045 72.873654 73.041909 73.206183 73.591045 73.684452 74.002204 74.200648 74.496848 75.200416 75.997073 76.286998 76.714323 76.754146 77.089162 77.259512 77.746107 78.087802 78.185435 78.902204 79.209375 79.653343 79.772525 79.916288 80.368196 80.672489 80.777678 81.505110 81.768803 82.010017 82.649542 82.777173 82.936475 83.063050 84.192196 84.512958 85.338669 85.847824 86.925002 87.416110 87.476999 87.887496 89.602925 90.229958 90.736563 91.101295 91.203586 91.592711 92.237788 92.609759 92.810076 92.848839 93.941968 94.370555 94.398814 95.186703 96.352997 96.734990 97.582681 98.048205 98.804260 99.604025 100.265167 101.439511 101.671482 101.891341 103.717405 107.683446 108.679651 110.736958 111.592260 112.192398 113.588518 116.757600 117.208995 119.847326 120.218934 124.311461 124.910324 127.757913 132.103649 137.687239 139.958015 142.026036 144.593822 145.024269 147.307199 161.014603 189.205480 318.687330 321.663295 327.875780 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -16.53660650 -449.984198 0 GEOMETRY CONVERGED 0.00000000024196 0.00016771867487 0.00047203230925 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 H H N C C C N Cu C F C C F F H F F F C C C C C C C C H C H C H H C C H H H H H H H H H H H H H C N C C H C H C C H H H H H H H H H H C C C H H C C H H H H 0.0306 0.1242 -0.6433 0.0837 -0.0282 0.0823 -0.6972 0.4413 1.3546 -0.4513 1.3633 -0.0355 -0.4533 -0.4588 0.1273 -0.4502 -0.4510 -0.4598 0.1285 -0.0322 -0.0262 -0.0322 -0.3382 -0.0323 -0.3460 -0.0329 0.0650 -0.0679 0.2063 -0.0948 0.0622 0.2071 -0.0605 -0.0957 0.0662 0.0458 0.0313 0.0561 0.0523 0.1220 0.0357 0.0317 0.0427 0.0565 0.1117 0.0512 0.0442 -0.3332 -0.5391 -0.3118 -0.1004 0.1974 -0.0614 0.1956 -0.1303 -0.0771 0.0590 0.0506 0.0341 0.0304 0.0478 0.1636 0.0425 0.0600 0.0366 0.0511 -0.0477 -0.0361 -0.0409 0.0232 0.0264 -0.0608 0.1273 0.0714 0.3242 0.2392 0.2222 0.9177 0.8200 1.8508 1.3671 1.3886 1.3645 1.8481 2.4765 0.8287 2.0386 0.8256 1.4074 2.0393 2.0404 0.8075 2.0388 2.0395 2.0406 1.3586 1.4530 1.4510 1.4089 1.4659 1.4090 1.4763 1.3770 0.8797 1.2345 0.7643 1.3242 0.8830 0.7636 1.2351 1.3101 0.8804 0.9000 0.9125 0.8927 0.8958 0.8225 0.9141 0.9122 0.9032 0.8919 0.8341 0.8961 0.9045 1.4614 1.6395 1.4528 1.3191 0.7721 1.2348 0.7729 1.3480 1.2333 0.8903 0.8949 0.9105 0.9192 0.9007 0.7787 0.9030 0.8890 0.9086 0.8965 1.4539 1.3747 1.4063 0.9202 0.9173 1.4520 1.3642 0.8740 0.6068 0.6914 0.7115 0.0517 0.0558 3.7168 2.4393 2.5853 2.4459 3.7715 6.4080 1.6077 5.3736 1.6017 2.5652 5.3750 5.3786 0.0652 5.3724 5.3725 5.3792 2.4145 2.4999 2.4960 2.5604 2.7921 2.5604 2.7896 2.5922 0.0553 2.7920 0.0295 2.7294 0.0548 0.0293 2.7840 2.7443 0.0533 0.0543 0.0562 0.0512 0.0518 0.0555 0.0502 0.0561 0.0541 0.0516 0.0541 0.0528 0.0513 2.7919 3.8677 2.7791 2.7402 0.0305 2.7853 0.0315 2.7410 2.8022 0.0507 0.0544 0.0554 0.0504 0.0514 0.0577 0.0545 0.0510 0.0549 0.0524 2.5153 2.5981 2.5717 0.0566 0.0562 2.5300 2.4078 0.0547 0.0690 0.0694 0.0664 0.0000 0.0000 0.0758 0.1100 0.0543 0.1073 0.0775 9.6743 0.2090 0.0391 0.2093 0.0629 0.0390 0.0398 0.0000 0.0390 0.0390 0.0400 0.0983 0.0792 0.0792 0.0628 0.0802 0.0628 0.0800 0.0637 0.0000 0.0414 0.0000 0.0411 0.0000 0.0000 0.0414 0.0413 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 0.0799 0.0320 0.0798 0.0412 0.0000 0.0414 0.0000 0.0413 0.0416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0786 0.0633 0.0629 0.0000 0.0000 0.0788 0.1008 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 -22.790 2.00 13 A 75.77 7.97 7.14 5.11 1.35 1.26 -1.18 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 41 38 37 36 71 41 36 N H H H Cu N H -21.811 2.00 14 A 12.05 11.60 9.22 7.84 7.70 6.59 6.16 4.89 4.77 4.52 4.43 2.84 2.81 2.81 2.76 2.66 2.13 1.35 -1.16 1.14 -1.13 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 S S S S S S S S S S S S S S S S S P:x P:x S P:x S P:x -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 -7.381 11.972 -14.091 15.778 -14.091 -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 1.00 0.00 2.00 0.00 2.00 0.67 69 66 70 68 47 42 67 50 49 43 48 53 60 51 44 61 55 39 70 54 39 52 67 C C C C C C C C C C C C C C C C C N C C N C C -21.619 2.00 15 A 12.16 11.84 8.81 8.67 7.15 6.74 5.17 4.70 4.49 3.86 3.76 3.29 3.25 3.03 2.41 1.98 1.79 1.78 -1.38 1.22 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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: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 -18.911 -14.091 -14.091 -18.911 11.972 -14.091 -14.091 -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 0.00 2.00 2.00 0.67 50 49 53 51 55 48 44 69 66 68 47 54 67 52 40 70 42 39 48 60 61 55 C C C C C C C C C C C C C C N C C N C C C C -20.534 2.00 16 A 20.65 20.25 14.50 14.10 5.83 5.62 4.87 4.69 4.41 4.22 -2.54 1.04 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S S P:z S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 1.00 61 60 66 69 64 62 65 63 47 68 70 22 C C C C C C C C C C C H -20.484 2.00 17 A 21.16 20.58 14.28 13.96 5.85 5.68 4.82 4.74 4.27 3.98 -2.33 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 54 52 49 50 59 57 58 56 51 53 48 C C C C C C C C C C C -20.217 2.00 18 A 23.65 8.98 8.02 6.60 5.27 5.12 5.11 4.24 4.22 3.47 3.44 3.41 2.48 1.93 1.75 1.68 1.61 1.59 -1.50 -1.40 1.40 1.21 1.14 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 S S S S S S S S S S S S S S S P:x P:y P:x P:x P:y P:y P:x P:y P:y -14.091 -14.091 -14.091 -14.091 -18.911 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -5.593 -5.593 11.972 11.972 -7.381 -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 1.00 0.67 0.67 0.00 0.00 1.00 0.67 0.67 0.67 43 42 44 67 40 39 55 68 47 70 53 51 48 45 46 39 44 42 42 44 40 70 48 45 C C C C N N C C C C C C C C C N C C C C N C C C -19.804 2.00 19 A 15.35 15.15 10.96 6.48 6.30 5.22 5.19 4.42 4.34 3.27 1.58 1.58 1.57 1.57 1.53 1.10 -1.04 1.00 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 S S P:z P:x P:z -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 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 2.00 2.00 0.67 0.00 0.67 60 61 67 64 62 65 63 47 68 55 53 51 44 54 52 47 69 68 C C C C C C C C C C C C C C C C C C -19.740 2.00 20 A 16.50 15.97 9.37 6.96 6.85 5.66 5.50 3.77 3.63 2.83 2.76 2.13 1.42 1.26 1.25 1.12 -1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 2 1 1 S S S S S S S S S S S S S S S S P:y S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 1.324 -14.091 -14.091 -14.091 -14.091 11.972 -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 0.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 52 54 55 57 59 56 58 53 51 60 61 71 43 64 62 42 49 65 63 C C C C C C C C C C C Cu C C C C C C C -19.318 2.00 21 A 10.40 9.57 6.96 6.70 6.26 6.17 2.23 2.17 2.03 2.00 1.99 1.95 1.90 1.84 1.73 1.68 1.46 1.39 1.21 1.13 1.12 1.11 1.09 1.06 1.06 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 1 1 1 1 1 1 S S S S S S P:x S S P:y S S P:x P:y S S S S P:x S S S S S S S P:x S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -18.911 -14.091 -5.593 -14.091 -14.091 -5.593 -7.381 -14.091 -14.091 -18.911 -14.091 -11.559 -30.323 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 0.67 2.00 2.00 0.67 1.00 2.00 2.00 2.00 2.00 1.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 44 42 70 46 45 48 39 40 54 45 52 67 46 40 60 61 39 55 77 77 56 58 59 65 68 62 44 57 C C C C C C N N C C C C C N C C N C F F C C C C C C C C -18.255 2.00 22 A 9.30 7.77 7.48 4.70 4.32 4.13 3.80 2.97 2.84 2.57 2.42 2.40 2.08 1.87 1.83 1.82 1.72 1.63 1.60 1.58 1.58 1.44 1.32 1.31 1.28 1.21 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 1 1 S S S S S S S P:y S P:x P:x S P:z S P:x S P:z S P:y S S S S P:x S P:y P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -5.593 -14.091 -11.559 -7.381 -14.091 -11.559 -30.323 -5.593 -18.911 -11.559 -14.091 -7.381 -30.323 -30.323 -14.091 -14.091 -11.559 -14.091 -11.559 -11.559 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.67 1.00 2.00 1.67 2.00 0.67 2.00 1.67 2.00 1.00 2.00 2.00 2.00 2.00 1.67 2.00 1.67 1.67 45 70 67 48 46 55 39 42 69 74 39 66 73 74 44 40 72 47 40 73 72 50 68 72 49 74 73 C C C C C C N C C F N C F F C N F C N F F C C F C F F -18.219 2.00 23 A 18.54 18.51 11.80 11.23 6.60 5.91 3.93 3.55 3.24 3.03 -1.93 1.51 1.39 1.37 1.23 1.11 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S S S S 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 -14.091 -14.091 11.972 -5.593 -6.661 -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 1.00 68 47 66 69 64 62 63 65 60 61 67 67 8 35 27 32 C C C C C C C C C C C C H H H H -18.133 2.00 24 A 8.62 8.32 7.86 4.57 4.28 3.89 3.86 3.85 2.52 2.37 2.30 2.23 2.08 2.00 1.77 1.71 1.61 1.60 1.55 1.51 1.49 1.43 1.42 1.33 1.31 1.14 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 S S S S S S S S P:x S S S P:y S P:z P:y S P:z P:y S P:x S S P:x S S P:x 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 -7.381 -14.091 -11.559 -11.559 -30.323 -11.559 -11.559 -14.091 -11.559 -30.323 -30.323 -11.559 -14.091 -6.661 -11.559 -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 1.00 2.00 1.67 1.67 2.00 1.67 1.67 2.00 1.67 2.00 2.00 1.67 2.00 1.00 1.67 2.00 48 55 46 67 70 45 40 50 44 51 49 39 40 66 75 77 77 76 76 69 77 75 76 74 58 33 75 68 C C C C C C N C C C C N N C F F F F F C F F F F C H F C -18.119 2.00 25 A 19.43 17.90 12.62 10.89 5.69 5.05 4.45 4.01 3.16 2.95 -1.76 1.45 1.37 1.27 1.07 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 S 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 -6.661 -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 1.00 0.67 1.00 1.00 53 51 49 50 57 59 56 58 52 54 55 6 55 4 12 C C C C C C C C C C C H C H H -17.929 2.00 26 A 20.54 6.35 6.11 3.52 3.51 3.05 3.01 2.92 2.57 2.49 2.37 2.36 2.18 2.11 2.07 1.98 1.97 1.65 1.60 1.60 1.58 1.53 1.49 1.38 1.38 1.25 1.08 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 S S S S P:y P:x S S P:z S P:z P:x S P:y P:z P:y P:z S S S S S P:x S S S P:x P:y -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -11.559 -6.661 -11.559 -11.559 -14.091 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 -30.323 -30.323 -14.091 -11.559 -14.091 -14.091 -14.091 -11.559 -11.559 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 1.67 1.00 1.67 1.67 2.00 1.67 1.67 1.67 1.67 2.00 2.00 2.00 2.00 2.00 1.67 2.00 2.00 2.00 1.67 1.67 43 46 45 55 44 42 67 48 73 3 75 74 70 77 72 76 76 76 75 73 72 49 72 69 50 66 75 73 C C C C C C C C F H F F C F F F F F F F F C F C C C F F -17.089 2.00 27 A 24.16 23.83 8.05 7.21 5.13 4.11 3.11 3.05 2.80 2.80 2.45 1.62 1.52 1.43 -1.37 1.26 1.15 1.01 1.01 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 S S S S P:x S P:y S P:z S S -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 11.972 -6.661 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.67 1.00 1.00 64 65 58 59 61 23 24 26 27 25 28 19 54 17 61 18 61 16 15 C C C C C H H H H H H H C H C H C H H -17.065 2.00 28 A 24.07 23.66 7.88 6.99 6.71 4.21 3.60 3.14 3.13 2.97 2.91 2.15 -1.77 1.52 1.38 1.33 1.05 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 S S S P:x P:y S S S S -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 11.972 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 63 62 56 57 60 30 2 29 32 1 31 52 60 13 11 12 9 C C C C C H H H H H H C C H H H H -16.989 2.00 29 A 22.88 22.71 7.61 7.54 4.45 4.03 3.07 2.97 2.79 2.75 2.11 1.98 1.55 1.43 1.35 -1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S P:x S S S S S S P:z P:y S S P:x -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -14.091 -6.661 11.972 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 0.00 58 59 65 64 54 17 16 18 15 20 19 54 61 56 23 54 C C C C C H H H H H H C C C H C -16.982 2.00 30 A 24.07 22.42 7.86 6.61 6.48 3.98 2.97 2.87 2.70 2.36 2.27 1.97 1.79 -1.66 1.16 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S P:x S S S S S S P:y S P:x S S -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 11.972 -6.661 -6.661 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 0.00 1.00 1.00 57 56 62 63 52 11 14 9 10 13 12 60 59 52 30 1 C C C C C H H H H H H C C C H H -16.558 2.00 31 A 7.97 7.72 5.05 4.85 4.15 4.04 3.27 3.02 2.98 2.75 2.59 2.39 2.34 2.29 2.21 2.13 1.85 1.68 1.67 1.64 1.61 1.45 1.44 1.39 1.32 1.32 1.23 1.15 1.13 1.11 1.08 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 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:y P:x P:y P:z S P:x P:z S P:x P:y P:x P:y S P:y S S S S S P:x S S P:x S S S S S S P:y -14.091 -14.091 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -14.091 -5.593 -11.559 -14.091 -11.559 -11.559 -7.381 -5.593 -14.091 -7.381 -18.911 -14.091 -18.911 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -30.323 -30.323 -30.323 -30.323 -14.091 -14.091 -5.593 2.00 2.00 1.67 1.67 1.67 1.67 0.67 1.67 2.00 0.67 1.67 2.00 1.67 1.67 1.00 0.67 2.00 1.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.67 42 44 75 73 77 74 45 72 67 46 76 55 72 76 39 43 66 40 39 69 40 49 46 43 50 45 70 76 75 72 73 65 63 48 C C F F F F C F C C F C F F N C C N N C N C C C C C C F F F F C C C -15.885 2.00 32 A 11.50 10.95 6.68 5.86 5.32 5.14 5.13 3.98 3.87 3.75 3.44 3.19 3.08 2.94 2.88 2.26 2.24 1.87 1.60 1.44 1.23 1.09 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 S S P:z S P:z S S P:x P:x S P:z S S S S P:z S S P:z S S S S -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -6.661 -14.091 -6.661 -14.091 -5.593 -14.091 -14.091 -7.381 -6.661 -6.661 -6.661 -6.661 2.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 1.00 2.00 1.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 1.00 68 47 70 66 67 69 64 69 66 62 60 8 61 35 60 61 63 65 39 27 26 1 32 C C C C C C C C C C C H C H C C C C N H H H H -15.808 2.00 33 A 11.39 10.74 5.89 5.83 5.25 4.76 4.75 4.41 4.32 3.64 3.54 3.11 2.98 2.94 2.90 1.81 1.81 1.67 1.37 1.33 1.27 1.25 1.14 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 S S P:z S S P:z S P:y S P:z P:y S S S S S S P:z S S S P:z P:y S -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -7.381 -5.593 -6.661 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 0.67 0.67 1.00 2.00 1.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 53 51 48 49 57 55 50 50 59 52 49 6 52 4 54 56 58 54 14 12 20 40 54 19 C C C C C C C C C C C H C H C C C C H H H N C H -15.636 2.00 34 A 7.76 6.39 5.22 5.06 4.82 4.58 3.21 3.02 2.88 2.48 2.19 2.19 1.83 1.68 1.61 1.47 1.33 1.32 1.29 1.20 1.17 1.16 1.16 1.11 1.08 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 1 P:x S P:y S S S S S P:x S P:x S S P:x S S S P:y P:y S S P:y S S P:y P:x P:z P:z -7.381 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -6.661 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -11.559 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.00 0.67 1.00 2.00 2.00 0.67 0.67 2.00 2.00 1.67 1.00 2.00 0.67 0.67 0.67 0.67 39 67 40 43 70 55 69 48 42 50 68 66 3 66 34 49 63 51 44 65 47 74 33 44 48 47 47 69 N C N C C C C C C C C C H C H C C C C C C F H C C C C C -15.442 2.00 35 A 9.98 9.86 9.74 9.67 7.83 6.23 3.80 3.24 2.75 2.65 2.56 2.01 1.99 1.93 1.81 1.79 1.47 1.17 1.10 1.06 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 P:y P:x P:x P:y P:y P:x P:x P:z P:y S P:z P:x P:y P:y P:x P:y P:x P:x S S P:y S -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -14.091 -11.559 -11.559 -5.593 -7.381 -7.381 -11.559 -11.559 -5.593 -30.323 -30.323 -11.559 -18.911 0.67 0.67 1.67 1.67 0.67 0.67 1.67 1.67 1.67 2.00 1.67 1.67 0.67 1.00 1.00 1.67 1.67 0.67 2.00 2.00 1.67 2.00 45 46 74 77 42 44 76 75 72 43 73 72 44 39 40 73 75 43 77 74 76 40 C C F F C C F F F C F F C N N F F C F F F N -15.285 2.00 36 A 5.68 5.31 5.19 3.44 3.14 2.98 2.88 2.84 2.66 2.37 2.13 1.94 1.88 1.83 1.82 1.76 1.75 1.75 1.72 1.72 1.65 1.42 1.35 1.34 1.27 1.22 1.17 1.16 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:y S S P:x S P:x P:z P:y P:z P:y P:y P:x P:z S S P:y P:z P:y P:y P:z P:x S P:x P:y P:z P:z S S -14.091 -7.381 -14.091 -14.091 -5.593 -14.091 -7.381 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -11.559 -14.091 -14.091 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 2.00 1.00 2.00 2.00 0.67 2.00 1.00 1.67 0.67 1.67 0.67 0.67 1.67 1.67 2.00 2.00 0.67 1.67 0.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2.00 2.00 48 40 55 70 44 67 39 73 45 75 42 46 77 76 50 49 51 72 50 74 49 46 33 42 44 53 69 51 53 C N C C C C N F C F C C F F C C C F C F C C H C C C C C C -14.990 2.00 37 A 16.07 10.53 7.06 5.05 5.04 4.86 4.83 3.72 3.42 2.99 2.59 2.44 2.27 2.18 2.11 1.41 1.31 1.22 1.17 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:y P:x P:z P:y P:x P:z P:x P:y P:y P:z S P:z S P:x P:z P:y P:x P:x P:y -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -11.559 -30.323 -5.593 -11.559 -11.559 11.972 -11.559 -5.593 1.67 1.67 0.67 1.67 0.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 1.67 2.00 0.67 1.67 1.67 0.00 1.67 0.67 74 77 45 76 46 77 72 75 73 74 77 74 73 77 46 74 72 45 73 45 F F C F C F F F F F F F F F C F F C F C -14.939 2.00 38 A 18.41 14.77 11.98 8.39 8.11 8.01 7.60 3.90 3.39 3.06 2.58 1.22 1.20 1.10 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x P:z P:z P:y P:z P:x P:z P:y S S P:z P:y P:x P:z -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 11.972 -11.559 -5.593 -5.593 1.67 0.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 1.67 0.67 0.67 72 45 73 73 72 73 74 72 72 73 45 76 45 42 F C F F F F F F F F C F C C -14.915 2.00 39 A 21.56 14.33 13.89 9.23 8.17 5.95 5.36 3.53 2.97 2.58 1.44 1.20 1.06 1.04 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:z P:z P:y P:x P:z P:z S S P:z P:x P:x P:z P:x -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 11.972 -5.593 -11.559 -5.593 -11.559 1.67 0.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 0.67 1.67 0.67 1.67 76 46 75 75 75 77 76 75 76 46 46 77 44 72 F C F F F F F F F C C F C F -14.853 2.00 40 A 6.33 5.41 5.37 5.19 5.17 4.64 3.97 3.90 3.46 3.24 2.50 2.41 1.93 1.55 1.50 1.48 1.12 1.11 1.10 1.06 1.04 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 2 1 1 P:z P:z P:y P:x P:x P:z P:x P:y P:y P:z S S P:z S S P:z P:z S S S S P:y P:x P:x -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -14.091 -14.091 -11.559 -14.091 -14.091 -5.593 -5.593 -30.323 -14.091 -14.091 -14.091 11.972 -5.593 -11.559 1.67 1.67 0.67 1.67 1.67 1.67 0.67 1.67 1.67 1.67 2.00 2.00 1.67 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.00 0.67 1.67 76 73 46 77 74 72 45 74 77 75 61 60 77 63 65 66 69 77 64 52 62 46 70 75 F F C F F F C F F F C C F C C C C F C C C C C F -14.686 2.00 41 A 7.39 7.15 3.96 3.12 3.00 2.81 2.80 2.77 2.75 2.47 2.36 1.95 1.84 1.80 1.75 1.60 1.58 1.57 1.54 1.54 1.51 1.47 1.40 1.32 1.26 1.21 1.17 1.16 1.16 1.12 1.09 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 S S S S S S P:x S P:x P:z S P:z P:x P:z P:z P:z S P:x P:x S P:x P:x P:y P:x S P:x S P:z S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -6.661 -11.559 -11.559 -11.559 -5.593 -11.559 -6.661 -5.593 -11.559 -6.661 -7.381 -5.593 -5.593 -5.593 -14.091 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 1.00 1.67 1.67 1.67 0.67 1.67 1.00 0.67 1.67 1.00 1.00 0.67 0.67 0.67 2.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 61 60 67 64 62 65 69 63 70 66 34 75 74 76 60 72 21 47 77 22 39 68 46 66 43 45 26 69 1 27 25 32 31 C C C C C C C C C C H F F F C F H C F H N C C C C C H C H H H H H -14.647 2.00 42 A 8.10 8.09 4.08 3.49 3.34 3.15 3.10 3.10 3.07 2.60 2.47 2.07 1.77 1.71 1.69 1.69 1.67 1.66 1.65 1.43 1.41 1.40 1.37 1.34 1.22 1.21 1.19 1.19 1.16 1.09 1.07 1.07 1.03 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 P:y S S P:y P:z S P:z P:y P:z P:z S S P:y P:y P:z S S P:y S S S P:z S S P:y S S P:y P:x -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -11.559 -6.661 -6.661 -11.559 -7.381 -11.559 -14.091 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 1.00 0.67 0.67 1.67 1.67 1.00 1.00 1.67 1.00 1.67 2.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 52 54 55 57 59 49 58 56 48 50 33 52 53 73 76 7 5 77 40 72 43 14 51 20 12 19 49 10 15 46 16 9 50 59 C C C C C C C C C C H C C F F H H F N F C H C H H H C H H C H H C C -13.722 2.00 43 A 7.06 4.36 4.30 3.98 3.92 3.88 3.61 3.60 3.55 3.16 2.56 2.01 1.99 1.92 1.87 1.86 1.85 1.85 1.74 1.54 1.48 1.46 1.41 1.34 1.34 1.28 1.27 1.27 1.25 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 1 1 1 1 P:x P:x S P:z S S P:z P:z S S S P:x P:z P:x P:y P:y P:x P:x S S P:y S P:y S S P:z S S S S P:z -7.381 -5.593 -6.661 -5.593 -6.661 -14.091 -5.593 -5.593 -14.091 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -14.091 -18.911 -5.593 -14.091 -5.593 -6.661 -14.091 -5.593 -6.661 -14.091 -14.091 -14.091 -5.593 1.00 0.67 1.00 0.67 1.00 2.00 0.67 0.67 2.00 2.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 2.00 2.00 0.67 2.00 0.67 1.00 2.00 0.67 1.00 2.00 2.00 2.00 0.67 39 70 8 69 35 68 68 47 47 67 3 66 66 43 70 40 61 60 43 39 42 42 48 6 53 49 4 51 55 61 53 N C H C H C C C C C H C C C C N C C C N C C C H C C H C C C C -13.595 2.00 44 A 6.94 4.57 3.91 3.77 3.36 3.29 3.07 3.07 2.97 2.86 2.83 2.33 2.17 1.95 1.83 1.68 1.66 1.63 1.61 1.59 1.51 1.45 1.36 1.36 1.22 1.16 1.16 1.10 1.08 1.06 1.05 1.03 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 P:y P:y S S S S P:x P:z P:z P:z S P:x S P:y P:y P:z P:y P:y P:y P:x P:y P:x P:x S P:x S P:y S P:z P:z P:z P:z P:y -7.381 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -7.381 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -11.559 -14.091 -11.559 -6.661 -5.593 -5.593 -11.559 -5.593 -11.559 1.00 0.67 1.00 1.00 2.00 2.00 0.67 0.67 0.67 0.67 2.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.00 1.67 2.00 1.67 1.00 0.67 0.67 1.67 0.67 1.67 40 48 6 4 53 51 44 49 53 51 55 39 44 50 42 50 52 45 43 46 54 76 70 8 77 68 72 35 68 69 73 47 74 N C H H C C C C C C C N C C C C C C C C C F C H F C F H C C F C F -13.498 2.00 45 A 9.56 8.62 5.32 5.12 5.02 3.57 3.21 3.09 2.80 2.51 2.28 2.24 2.19 1.97 1.85 1.79 1.68 1.60 1.59 1.54 1.32 1.32 1.29 1.25 1.22 1.21 1.20 1.20 1.10 1.08 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 1 1 1 S S S S P:z P:z P:x P:x S S S S P:y S P:z P:y P:x P:y S P:z S S S S S S P:x S P:z P:z P:x S -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -7.381 -6.661 -14.091 -14.091 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 2.00 0.67 0.67 0.67 0.67 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 60 61 66 69 70 67 47 68 21 22 65 63 64 47 66 63 60 62 62 41 31 68 64 1 26 25 65 35 69 65 61 30 C C C C C C C C H H C C C C C C C C C N H C C H H H C H C C C H -13.400 2.00 46 A 9.31 9.28 5.51 5.51 4.76 3.49 3.42 2.98 2.90 2.87 2.23 2.14 1.72 1.72 1.72 1.69 1.63 1.57 1.57 1.55 1.41 1.34 1.30 1.28 1.26 1.26 1.25 1.24 1.20 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 S S S S P:z P:z P:y P:y S S S S S P:y P:x S S S P:x P:x P:z S S S S P:y P:z P:z P:y P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 52 54 50 49 48 55 53 51 7 5 56 58 51 52 59 53 59 57 57 56 50 10 15 14 20 54 58 49 58 56 C C C C C C C C H H C C C C C C C C C C C H H H H C C C C C -12.846 2.00 47 A 45.79 16.07 8.07 2.98 1.75 1.71 1.60 1.48 1.46 1.41 1.31 1.30 1.26 1 1 1 2 2 1 1 1 1 1 1 1 1 P:y S S S S P:y P:x P:x S P:y P:x P:y P:y -7.381 -6.661 -6.661 10.544 10.544 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 41 36 38 36 38 44 41 42 37 70 43 43 39 N H H H H C N C H C C C N -12.801 2.00 48 A 51.71 17.68 10.49 3.54 2.10 2.08 1 1 1 2 1 2 P:z S S S P:x S -7.381 -6.661 -6.661 10.544 -7.381 10.544 1.00 1.00 1.00 0.00 1.00 0.00 41 37 38 37 41 38 N H H H N H -12.668 2.00 49 A 9.78 8.47 8.46 8.22 5.14 2.98 2.86 2.80 2.61 2.21 2.02 1.96 1.88 1.71 1.50 1.43 1.42 1.09 1.01 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:y P:x P:y P:x P:x S P:z P:z P:y S S S P:x P:x P:x P:z -5.593 -5.593 -5.593 -7.381 -5.593 -11.559 -7.381 -11.559 -6.661 -11.559 -11.559 -11.559 -6.661 -14.091 -14.091 -7.381 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.00 2.00 2.00 1.00 0.67 0.67 0.67 44 43 42 41 43 72 40 76 36 73 75 73 38 42 44 39 67 48 68 C C C N C F N F H F F F H C C N C C C -12.442 2.00 50 A 7.62 5.40 5.17 5.14 4.78 4.52 4.37 3.34 2.38 2.08 1.96 1.94 1.85 1.75 1.70 1.61 1.60 1.50 1.42 1.39 1.36 1.34 1.23 1.20 1.08 1.07 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 P:z P:x P:x P:z P:z P:z P:x P:x P:z P:z P:z P:x P:y P:z P:x P:z P:y P:z P:z P:x P:z P:z P:y P:x P:y P:x S -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 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 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 1.00 70 61 60 67 39 69 66 68 66 47 48 47 54 42 69 41 52 40 55 64 49 65 50 62 51 63 24 C C C C N C C C C C C C C C C N C N C C C C C C C C H -12.350 2.00 51 A 6.87 5.84 5.33 4.78 4.75 4.70 4.19 4.15 2.73 2.32 2.01 1.79 1.78 1.65 1.60 1.59 1.56 1.43 1.34 1.27 1.27 1.17 1.10 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 P:z P:y P:z P:z P:y P:y P:y P:z P:z P:z P:z P:z P:y P:z P:y P:x P:x P:x P:z P:z P:z P:x P:x S P:y -5.593 -5.593 -5.593 -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 -7.381 -5.593 -11.559 -6.661 -5.593 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 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.67 1.00 0.67 48 54 55 49 50 52 51 40 70 53 50 67 49 69 53 60 66 61 58 44 39 68 76 7 56 C C C C C C C N C C C C C C C C C C C C N C F H C -12.075 2.00 52 A 7.92 7.02 5.43 4.96 2.50 2.46 2.46 2.31 1.81 1.73 1.61 1.50 1.43 1.31 1.24 1.23 1.22 1.22 1.20 1.19 1.13 1.11 1.09 1.03 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 P:y P:x S S P:z P:y S P:y P:z P:x S P:x P:x P:x S P:y P:z P:y P:z P:x P:z S P:z P:x P:y P:y P:x -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -18.911 -5.593 -5.593 -11.559 -18.911 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 2.00 0.67 0.67 1.67 2.00 1.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 55 67 33 34 51 52 3 53 68 40 40 47 60 77 39 77 47 43 61 43 54 48 53 69 49 56 61 C C H H C C H C C N N C C F N F C C C C C C C C C C C -11.905 2.00 53 A 7.66 6.27 5.91 4.76 4.16 2.40 1.79 1.72 1.66 1.53 1.49 1.48 1.47 1.31 1.29 1.21 1.20 1.18 1.15 1.12 1.12 1.10 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 P:x S P:y S P:x P:x P:y P:z P:y P:y P:y P:x P:x S P:x P:y P:x P:z S P:z P:y P:x S -5.593 -6.661 -5.593 -6.661 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -18.911 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -7.381 -5.593 -18.911 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67 1.00 0.67 2.00 67 34 55 33 40 39 52 61 44 70 77 42 60 40 48 53 69 68 67 51 39 47 39 C H C H N N C C C C F C C N C C C C C C N C N -11.595 2.00 54 A 10.70 9.71 7.43 6.06 5.11 4.63 4.57 4.20 3.49 3.14 2.82 2.55 2.46 2.40 2.26 2.03 2.01 1.67 1.63 1.47 1.10 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 P:y P:y P:x P:y P:y P:x P:z P:y P:x P:z P:x P:x P:x P:y S P:z P:x P:y P:x P:z P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -7.381 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -6.661 -11.559 -5.593 -5.593 -7.381 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 0.67 1.67 1.67 1.00 1.67 0.67 0.67 1.00 1.67 1.67 73 75 76 72 72 74 40 76 39 75 72 76 43 77 73 3 77 48 70 41 75 73 F F F F F F N F N F F F C F F H F C C N F F -11.518 2.00 55 A 40.47 17.39 11.64 11.10 5.24 3.60 2.05 1.14 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:x P:x D:xz -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 33.273 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 74 73 72 72 73 72 74 45 F F F F F F F C -11.500 2.00 56 A 34.33 19.77 13.42 8.95 2.63 2.42 2.24 2.22 1.89 1.57 1.36 1.27 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:x P:x P:x P:y P:y P:z P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 77 75 76 76 73 72 77 77 74 72 75 76 F F F F F F F F F F F F -11.487 2.00 57 A 18.26 16.63 11.47 9.27 8.58 8.00 4.70 4.21 2.18 1.12 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:y P:x P:z P:y P:x P:x P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 75 73 74 72 77 76 76 72 72 75 40 77 F F F F F F F F F F N F -11.398 2.00 58 A 14.39 5.73 5.03 4.79 4.35 3.73 3.24 2.86 2.82 2.26 1.74 1.65 1.23 1.19 1.02 1.02 1.01 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:y P:z P:y P:y P:x P:y P:z P:z P:z P:z P:z S P:x -11.559 -7.381 -11.559 -11.559 -7.381 -11.559 -11.559 -11.559 -7.381 -7.381 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -11.559 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.00 0.67 0.67 0.67 1.67 0.67 1.00 1.67 77 40 75 74 39 76 76 77 41 40 54 59 64 77 61 13 75 F N F F N F F F N N C C C F C H F -11.274 2.00 59 A 6.35 4.65 3.95 2.60 2.51 2.42 2.26 2.20 1.91 1.87 1.81 1.77 1.75 1.70 1.56 1.53 1.51 1.49 1.46 1.30 1.30 1.30 1.25 1.25 1.18 1.16 1.13 1.12 1.11 1.09 1.08 1.08 1.07 1.06 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 1 P:x P:x P:x S P:y S S P:x P:y S P:y P:x P:y P:y P:z S P:y P:y P:z S P:x S P:x P:x P:y S P:x S S P:y P:z S S P:z P:x -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -11.559 -6.661 -11.559 -6.661 -14.091 -11.559 -5.593 -14.091 -6.661 -11.559 -5.593 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.67 1.00 1.67 1.00 2.00 1.67 0.67 2.00 1.00 1.67 0.67 61 64 60 8 54 28 35 62 52 22 62 73 65 64 47 2 57 59 68 4 43 21 57 65 76 13 72 6 68 75 52 47 3 76 63 C C C H C H H C C H C F C C C H C C C H C H C C F H F H C F C C H F C -11.190 2.00 60 A 4.46 4.24 3.65 3.04 3.04 2.99 2.94 2.91 2.87 2.55 2.51 2.43 2.08 1.95 1.80 1.67 1.52 1.52 1.47 1.46 1.45 1.36 1.22 1.08 1.08 1.07 1.03 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 P:y S P:y P:x S P:z P:z P:z S P:y S P:y P:y P:y P:z P:x S P:z S P:y P:z P:x P:y P:y S S P:x S P:x -11.559 -6.661 -5.593 -11.559 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -7.381 -5.593 -11.559 -5.593 -5.593 -14.091 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -11.559 -6.661 -5.593 1.67 1.00 0.67 1.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.67 0.67 0.67 2.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 2.00 2.00 1.67 1.00 0.67 74 8 52 77 6 64 61 68 4 54 35 39 57 77 47 61 70 53 27 70 51 60 66 59 53 51 74 12 65 F H C F H C C C H C H N C F C C C C H C C C C C C C F H C -11.077 2.00 61 A 8.30 5.80 5.15 4.95 4.55 4.10 4.05 3.69 3.42 3.33 3.20 2.96 2.46 2.01 1.86 1.61 1.60 1.60 1.54 1.45 1.37 1.29 1.27 1.15 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 P:x P:x P:x P:x P:x P:x P:z S P:x P:x P:z P:z S S S S S P:z P:y P:z P:z S P:z P:z P:z -5.593 -5.593 -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 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 0.67 0.67 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 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 47 60 69 62 63 68 61 35 65 66 64 60 32 31 25 1 27 66 63 69 62 29 68 39 47 C C C C C C C H C C C C H H H H H C C C C H C N C -11.021 2.00 62 A 7.51 5.12 4.95 4.75 4.33 4.13 4.05 3.98 2.78 2.72 2.42 2.26 2.16 2.14 1.97 1.77 1.74 1.71 1.60 1.43 1.38 1.32 1.15 1.10 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 P:y P:y P:y P:y P:z P:y P:y P:z P:y S S P:x P:y S P:z P:z P:z S S P:z P:x S P:y S P:z P:z P:y -5.593 -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 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -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 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 53 52 49 56 54 51 57 59 50 6 12 58 58 10 52 50 51 19 15 57 50 4 59 9 61 49 65 C C C C C C C C C H H C C H C C C H H C C H C H C C C -10.961 2.00 63 A 4.88 4.16 3.82 3.59 3.05 2.78 2.78 2.78 2.62 2.44 2.35 2.24 2.18 2.04 2.02 1.95 1.92 1.82 1.82 1.72 1.66 1.56 1.53 1.52 1.33 1.13 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 1 1 1 P:y P:y P:z S P:y P:y P:x S S S P:y P:y S P:x S P:z P:z P:x P:z P:x P:z P:y P:z P:y P:z P:z P:x P:x -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -7.381 -5.593 -5.593 -5.593 -11.559 -11.559 -11.559 0.67 0.67 0.67 1.00 0.67 1.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.67 0.67 1.00 0.67 0.67 0.67 1.67 1.67 1.67 65 62 60 3 63 74 43 2 28 23 43 64 30 40 4 54 59 58 61 75 51 39 64 61 63 76 76 73 C C C H C F C H H H C C H N H C C C C F C N C C C F F F -10.886 2.00 64 A 7.12 6.96 6.65 4.86 4.73 4.26 3.65 2.96 2.47 2.33 2.31 2.31 2.28 2.14 2.00 1.96 1.92 1.82 1.61 1.48 1.24 1.13 1.13 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:z P:x P:x S S P:y P:y P:x P:z P:y P:y S S S S P:z P:x P:y P:y P:x P:x P:z P:y P:z -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -11.559 -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 0.67 1.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 52 57 56 11 13 65 72 58 56 39 54 23 28 18 17 59 61 64 74 64 59 54 61 57 C C C H H C F C C N C H H H H C C C F C C C C C -10.829 2.00 65 A 6.05 5.06 4.81 3.78 3.68 3.66 3.58 3.30 3.27 3.18 2.82 2.76 2.24 2.07 2.01 1.96 1.71 1.65 1.61 1.47 1.34 1.28 1.17 1.16 1.12 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 P:z P:y P:y P:z S P:z P:x S P:y P:y P:z P:z S S P:y P:x P:z P:z P:x P:y P:z P:x P:x P:x P:y P:x -11.559 -5.593 -11.559 -5.593 -6.661 -5.593 -5.593 -6.661 -11.559 -5.593 -11.559 -11.559 -6.661 -6.661 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.67 0.67 1.67 0.67 1.00 0.67 0.67 1.00 1.67 0.67 1.67 1.67 1.00 1.00 0.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 73 62 73 63 30 60 58 2 72 63 72 74 17 18 54 59 70 75 76 61 67 60 68 66 59 54 F C F C H C C H F C F F H H C C C F F C C C C C C C -10.761 2.00 66 A 6.84 6.09 5.62 4.91 4.78 4.17 4.17 3.97 3.87 3.83 3.80 2.76 2.68 2.41 2.26 2.13 2.05 1.62 1.35 1.13 1.13 1.11 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 P:y P:x P:y P:x P:x P:y P:x P:x P:x P:y P:y P:x P:y P:x S P:z P:x S P:y -11.559 -11.559 -6.661 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -7.381 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 77 74 3 75 76 76 74 73 55 72 43 77 40 43 67 48 39 33 51 70 34 53 F F H F F F F F C F C F N C C C N H C C H C -10.722 2.00 67 A 10.79 8.00 5.04 4.05 3.29 3.23 3.12 2.90 2.20 1.96 1.88 1.73 1.66 1.66 1.62 1.51 1.46 1.44 1.41 1.38 1.36 1.26 1.24 1.17 1.14 1.14 1.07 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:y P:x P:z P:z P:z P:z P:x P:x P:y P:y P:z P:x P:x P:x S P:z S P:z P:y P:y P:x P:z P:y P:z P:x P:x -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -11.559 -5.593 1.67 1.67 1.67 1.67 0.67 1.67 1.67 1.67 1.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.67 1.67 0.67 1.67 0.67 75 76 72 75 56 76 77 73 77 58 54 58 74 52 59 49 17 48 11 53 51 65 57 72 73 55 72 54 F F F F C F F F F C C C F C C C H C H C C C C F F C F C -10.717 2.00 68 A 16.53 6.60 4.85 4.48 3.36 3.36 2.84 2.80 2.46 2.33 2.15 1.87 1.75 1.62 1.42 1.41 1.31 1.30 1.28 1.27 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 P:y P:x P:x P:y P:x P:y P:x P:y P:y P:y P:x P:x P:y P:z P:x P:z S S P:y P:x D:x2-y2 P:x -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -7.381 -7.381 -5.593 -5.593 -11.559 -5.593 -6.661 -6.661 -11.559 -5.593 -5.278 -11.559 1.67 1.67 1.67 1.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.67 0.67 1.00 1.00 1.67 0.67 2.00 1.67 74 77 74 77 67 55 70 39 48 40 39 40 42 68 72 51 34 33 73 44 71 73 F F F F C C C N C N N N C C F C H H F C Cu F -10.622 2.00 69 A 8.87 7.25 5.17 4.27 4.09 3.33 3.24 3.07 2.52 2.22 2.15 2.08 1.91 1.83 1.75 1.75 1.75 1.73 1.73 1.69 1.61 1.51 1.42 1.39 1.32 1.32 1.15 1.08 1.08 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 1 1 1 1 1 1 1 P:z P:y P:z P:z P:x P:y P:z P:z S P:z P:y P:y S P:z P:z S S P:x P:z P:z P:z P:z P:x P:y P:x P:y P:z S P:z P:x P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -6.661 -5.593 -11.559 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -7.381 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.00 0.67 0.67 0.67 1.00 1.67 0.67 1.00 1.00 0.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.67 1.00 73 72 75 72 76 73 74 42 2 44 62 65 28 77 43 18 13 64 76 59 62 39 57 59 58 63 60 23 57 75 40 F F F F F F F C H C C C H F C H H C F C C N C C C C C H C F N -10.493 2.00 70 A 11.49 6.62 3.91 2.96 2.92 2.44 2.10 2.09 2.08 2.05 1.95 1.87 1.81 1.77 1.65 1.62 1.60 1.29 1.27 1.23 1.22 1.16 1.15 1.15 1.10 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 P:x P:y P:z P:y P:z P:z P:y P:z P:y P:x P:z P:x P:x P:y P:x S P:x S P:y P:z S P:y P:x S P:y S P:y -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -11.559 -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 -14.091 -11.559 -14.091 -5.593 1.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.67 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 2.00 1.67 2.00 0.67 76 73 62 60 59 56 61 73 59 75 58 54 52 69 49 18 50 20 66 65 2 70 44 42 72 44 64 F F C C C C C F C F C C C C C H C H C C H C C C F C C -10.436 2.00 71 A 10.20 7.19 4.54 3.16 3.01 2.89 2.83 2.43 2.24 2.13 1.91 1.90 1.80 1.74 1.70 1.65 1.55 1.50 1.48 1.47 1.40 1.38 1.37 1.30 1.27 1.21 1.13 1.08 1.03 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 P:y P:z P:x P:z P:x S P:z P:x P:z P:z P:x P:z S P:y P:z P:x P:x S S P:z P:y P:y P:x P:x S S P:z P:z P:z P:y S -11.559 -11.559 -11.559 -5.593 -5.593 -6.661 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -6.661 -5.593 -11.559 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 1.67 1.67 1.67 0.67 0.67 1.00 1.67 0.67 1.67 0.67 0.67 1.67 1.00 0.67 1.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 72 75 75 57 58 13 73 56 77 63 57 72 17 65 76 64 59 28 11 52 58 62 76 54 30 18 64 44 60 54 14 F F F C C H F C F C C F H C F C C H H C C C F C H H C C C C H -10.268 2.00 72 A 8.09 6.95 5.71 4.84 4.79 4.62 4.02 3.72 3.30 3.10 2.73 2.56 2.47 2.23 1.99 1.80 1.70 1.42 1.32 1.28 1.18 1.14 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 P:y P:x P:y P:y P:y P:x P:x P:x P:x P:y P:y P:z P:x P:y P:z P:y P:x P:z P:x P:z P:y P:z P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -7.381 -5.593 -5.593 -11.559 -7.381 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 0.67 1.00 0.67 0.67 1.67 1.00 0.67 0.67 77 74 73 74 72 72 77 73 76 76 75 63 75 60 73 69 40 62 54 75 39 56 61 F F F F F F F F F F F C F C F C N C C F N C C -10.262 2.00 73 A 7.80 5.54 4.14 4.07 2.96 2.83 2.82 2.78 2.49 2.47 2.45 2.38 2.34 2.31 2.29 1.91 1.76 1.73 1.34 1.34 1.33 1.32 1.29 1.26 1.22 1.14 1.13 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 P:y P:y P:z P:y P:x P:x P:z P:z D:x2-y2 P:z P:x P:y P:x P:y P:z P:x P:x P:x P:y S P:z P:y P:y S S P:x P:x P:x -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.278 -5.593 -7.381 -5.593 -11.559 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 1.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 2.00 0.67 1.00 0.67 1.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.67 0.67 1.00 1.00 0.67 0.67 0.67 72 73 62 60 75 54 63 58 71 57 40 42 76 39 59 52 41 50 44 19 54 77 69 32 16 59 42 43 F F C C F C C C Cu C N C F N C C N C C H C F C H H C C C -10.142 2.00 74 A 6.63 6.06 5.55 4.79 4.77 3.55 3.49 2.94 2.57 2.55 2.35 2.26 2.01 1.97 1.93 1.90 1.64 1.63 1.61 1.56 1.50 1.49 1.47 1.29 1.28 1.16 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 P:y P:z P:z P:z P:y P:z P:x S S P:z P:z P:y P:x P:x P:z S P:z S S P:z S S S P:x P:y S P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -11.559 -6.661 -6.661 -11.559 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.67 0.67 0.67 0.67 1.67 0.67 1.00 1.67 1.00 1.00 1.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 61 62 64 65 60 63 64 27 26 72 57 64 52 73 56 28 73 24 32 74 1 29 25 69 66 2 66 65 C C C C C C C H H F C C C F C H F H H F H H H C C H C C -10.064 2.00 75 A 7.47 5.77 5.41 4.76 4.59 4.46 4.07 3.88 3.12 2.59 2.53 2.23 2.12 2.07 1.84 1.84 1.80 1.71 1.71 1.55 1.55 1.40 1.24 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 P:z P:y P:x P:x P:z P:x P:z P:z P:z P:z P:z P:y S P:x S S S S S P:y P:z P:y S P:y P:z P:z -5.593 -11.559 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -11.559 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 0.67 1.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 1.67 1.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.67 0.67 0.67 1.00 0.67 1.67 0.67 57 75 52 54 76 76 58 56 59 77 75 59 16 59 12 19 20 9 14 76 62 60 13 50 72 63 C F C C F F C C C F F C H C H H H H H F C C H C F C -9.961 2.00 76 A 8.14 7.91 7.74 6.24 4.67 3.57 3.34 2.86 2.52 2.48 2.48 2.25 2.21 1.36 1.26 1.23 1.18 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x P:x P:x P:y P:y P:x P:z P:z P:y P:z P:x S P:y P:z P:z P:x P:x -6.661 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -11.559 -5.593 1.00 1.67 1.67 1.67 0.67 1.67 1.67 1.67 0.67 1.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.67 0.67 3 77 76 75 43 72 73 74 56 75 43 57 52 43 61 65 63 77 42 H F F F C F F F C F C C C C C C C F C -9.930 2.00 77 A 27.45 25.00 15.68 13.25 1.90 1.36 1 1 1 1 1 1 P:x P:z P:x P:z P:z P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 73 74 72 72 73 74 F F F F F F -9.904 2.00 78 A 26.62 5.40 4.58 4.06 2.77 2.53 2.08 2.03 1.98 1.96 1.92 1.83 1.81 1.61 1.47 1.41 1.33 1.32 1.26 1.04 1 1 1 2 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:y P:y S P:x P:x S P:x P:y P:x P:x D:z2 P:z S D:x2-y2 P:y -7.381 -11.559 -11.559 -4.834 -5.593 -5.593 -7.381 -6.661 -5.593 -11.559 -18.911 -11.559 -11.559 -11.559 -5.593 -5.278 -7.381 -6.661 -5.278 -5.593 1.00 1.67 1.67 1.00 0.67 0.67 1.00 1.00 0.67 1.67 2.00 1.67 1.67 1.67 0.67 2.00 1.00 1.00 2.00 0.67 41 77 74 71 44 43 39 34 67 75 41 76 77 74 43 71 41 3 71 44 N F F Cu C C N H C F N F F F C Cu N H Cu C -9.884 2.00 79 A 23.07 23.01 13.32 12.48 3.73 2.32 1.97 1.53 1.50 1.48 1.19 1.01 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:x P:z P:y P:z P:x P:y P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 0.67 0.67 0.67 0.67 77 75 76 76 75 77 57 77 56 52 59 54 F F F F F F C F C C C C -9.809 2.00 80 A 3.85 3.74 3.68 3.60 3.57 3.55 3.37 2.84 2.81 2.75 2.73 2.43 2.41 2.19 2.08 2.05 1.99 1.90 1.89 1.89 1.88 1.72 1.58 1.55 1.52 1.45 1.36 1.29 1.28 1.23 1.14 1.14 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 1 1 1 P:z P:z P:z P:z P:z P:z P:z S P:x P:z P:z S P:y P:z P:z P:x S P:y P:x P:z S P:x P:y S P:z S P:z S P:y S S S P:z P:x -7.381 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -11.559 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -6.661 -11.559 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -11.559 -11.559 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.67 0.67 0.67 1.00 1.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.67 1.00 1.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.67 1.67 39 42 44 64 47 40 68 27 76 53 43 8 73 67 51 62 32 57 65 55 35 64 72 4 74 6 62 25 56 26 19 12 77 75 N C C C C N C H F C C H F C C C H C C C H C F H F H C H C H H H F F -9.661 2.00 81 A 8.13 6.96 5.23 5.01 4.31 3.94 3.47 3.33 2.42 2.04 1.90 1.81 1.76 1.69 1.54 1.51 1.50 1.44 1.33 1.16 1.15 1.12 1.08 1.06 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 S P:x P:x S S S S S P:z P:x P:y P:y P:y P:z P:y P:x P:z P:z S P:y P:y P:z P:x -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -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 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 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 0.67 1.00 0.67 0.67 0.67 0.67 65 63 25 67 41 34 31 24 29 35 65 66 56 47 70 62 57 64 68 53 10 66 68 55 68 C C H C N H H H H H C C C C C C C C C C H C C C C -9.629 2.00 82 A 5.41 4.39 3.71 3.59 3.38 3.36 3.19 2.88 2.86 2.83 2.71 2.56 2.55 2.36 2.15 2.09 2.03 1.94 1.83 1.81 1.64 1.49 1.48 1.38 1.13 1.12 1.09 1.08 1.06 1.05 1.05 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 P:x S S P:z P:z P:z S P:z P:y P:z P:z P:x P:x S P:z P:z S S S S P:y P:y P:y S P:z P:x P:x P:z S S S P:x P:y -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.67 0.67 1.00 1.00 1.00 0.67 0.67 63 8 31 53 47 64 27 51 57 67 68 64 62 6 55 40 4 34 26 12 68 59 58 19 59 67 76 44 29 15 1 69 56 C H H C C C H C C C C C C H C N H H H H C C C H C C F C H H H C C -9.553 2.00 83 A 11.29 8.72 7.52 4.66 4.59 4.16 4.05 2.95 2.78 2.12 2.03 1.61 1.54 1.50 1.48 1.16 1.15 1.12 1.06 1.05 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 P:y S S S S P:y P:z P:x S P:y S P:x P:x S P:y P:x P:x -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -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 0.67 0.67 1.00 0.67 1.00 1.00 1.00 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 58 56 15 55 10 33 16 9 59 58 62 34 50 20 53 67 1 49 48 44 C C H C H H H H C C C H C H C C H C C C -9.523 2.00 84 A 13.11 7.74 7.55 6.95 3.91 3.73 3.54 2.39 1.82 1.77 1.75 1.52 1.43 1.33 1.26 1.20 1.10 1.02 1.00 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 S S P:y S S S P:x P:y P:y P:y S S P:z S P:z -5.593 -6.661 -7.381 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 62 1 41 63 31 32 57 33 12 14 64 55 50 53 26 29 44 34 42 C H N C H H C H H H C C C C H H C H C -9.496 2.00 85 A 6.25 6.01 5.25 5.17 4.40 4.20 4.04 3.89 3.57 3.41 2.87 2.85 2.80 2.31 2.11 1.94 1.63 1.59 1.53 1.51 1.15 1.12 1.08 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 P:y P:z P:z P:z S P:z S P:z P:x P:x S P:y P:z P:y S P:y P:x P:y S P:x S P:y P:y S S -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -11.559 -11.559 -11.559 -6.661 -7.381 -6.661 -5.593 -5.593 -6.661 -6.661 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 1.67 1.67 1.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 59 42 43 44 20 39 19 40 64 65 26 58 59 56 25 72 76 73 15 41 10 49 51 27 33 C C C C H N H N C C H C C C H F F F H N H C C H H -9.410 2.00 86 A 10.85 6.06 5.54 4.15 3.89 3.78 3.20 2.52 2.51 2.40 2.35 2.19 2.07 2.06 1.88 1.88 1.26 1.25 1.23 1.20 1.09 1.08 1.06 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 P:y S S S P:x P:x P:y P:y S S S P:y S S S P:y S P:x P:y P:z S S P:x S -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 57 59 14 20 12 62 64 56 58 33 26 19 53 1 10 6 51 15 63 55 59 27 34 65 32 C C H H H C C C C H H H C H H H C H C C C H H C H -9.276 2.00 87 A 6.13 5.85 5.83 5.60 4.68 4.55 4.37 3.66 3.58 3.32 3.22 3.12 2.66 2.46 2.27 1.63 1.52 1.37 1.35 1.29 1.27 1.19 1.18 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 1 S P:z P:x P:z P:z P:x S S P:x S P:z P:y S S P:y P:y S S P:z P:x S P:z S S S P:z -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 24 68 65 47 65 63 35 8 64 29 67 56 26 25 57 59 9 14 40 62 1 44 20 10 31 63 H C C C C C H H C H C C H H C C H H N C H C H H H C -9.184 2.00 88 A 7.77 7.37 5.40 5.32 5.20 4.79 3.38 3.33 2.96 2.75 2.19 1.92 1.84 1.82 1.66 1.54 1.52 1.47 1.46 1.46 1.26 1.22 1.19 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 P:y P:z S P:z S S P:z S P:z P:z P:z S S P:z P:z P:z P:y P:y P:z S S P:y P:z S -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 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 0.67 0.67 1.00 56 51 9 53 4 6 42 16 58 55 43 35 10 39 68 47 58 57 44 14 29 53 56 8 C C H C H H C H C C C H H N C C C C C H H C C H -9.135 2.00 89 A 4.61 4.39 4.02 3.85 3.68 3.35 3.31 2.95 2.46 2.30 2.24 1.98 1.92 1.75 1.65 1.64 1.63 1.61 1.56 1.49 1.47 1.44 1.36 1.29 1.20 1.12 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 1 P:x S P:z P:z P:x P:y S S P:x P:x P:z S P:y P:x P:x P:y S P:z P:y P:y P:y P:z P:y S S P:z P:x P:y P:x -7.381 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -11.559 -7.381 -5.593 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.67 1.00 0.67 41 29 63 65 70 39 24 16 63 40 58 30 48 43 58 69 23 66 74 65 70 56 67 3 9 50 77 40 49 N H C C C N H H C N C H C C C C H C F C C C C H H C F N C -9.047 2.00 90 A 4.23 3.83 3.70 3.37 3.28 2.78 2.78 2.70 2.60 2.55 2.53 2.53 1.96 1.88 1.87 1.86 1.83 1.72 1.67 1.66 1.40 1.37 1.37 1.33 1.33 1.31 1.30 1.23 1.22 1.09 1.07 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 1 1 1 1 1 1 P:z P:z P:z S S P:x P:z S P:x S P:x P:y P:x S P:x P:z S P:x P:x P:y P:y S P:y P:y P:y P:z P:x P:y S P:y P:x P:y P:z -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -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 -6.661 -5.593 -5.593 -5.593 -5.593 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 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 1.00 0.67 0.67 0.67 0.67 56 65 63 16 9 58 58 24 49 29 48 48 40 17 55 50 11 53 70 70 67 23 43 47 69 66 51 56 30 68 50 65 48 C C C H H C C H C H C C N H C C H C C C C H C C C C C C H C C C C -8.796 2.00 91 A 5.27 4.39 4.29 4.04 3.79 3.49 3.38 2.91 2.69 2.65 2.63 2.52 2.16 2.15 1.95 1.89 1.84 1.75 1.39 1.36 1.29 1.29 1.26 1.16 1.16 1.15 1.15 1.08 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 P:z P:y P:z S S S P:x P:y P:y P:z S P:y P:y P:z P:y S P:x P:z P:z P:y P:z P:y D:x2-y2 S P:z S S P:z P:x P:y -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -7.381 -5.593 -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 -7.381 -5.278 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 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 1.00 2.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 64 67 62 32 27 2 41 63 68 61 28 66 47 60 69 13 56 59 65 62 57 39 71 12 54 18 19 52 69 60 C C C H H H N C C C H C C C C H C C C C C N Cu H C H H C C C -8.682 2.00 92 A 5.45 5.13 4.30 4.21 3.89 3.78 3.26 3.07 2.98 2.75 2.62 2.56 2.53 2.22 1.80 1.65 1.64 1.59 1.53 1.41 1.26 1.21 1.14 1.12 1.10 1.07 1.07 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 P:z P:x P:x P:x P:x S P:z P:x P:z P:z P:z S S P:z P:z P:x P:x P:z P:z P:z P:x P:z S P:z S S P:y P:z P:x -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -11.559 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 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 1.00 0.67 0.67 1.67 59 55 51 40 50 19 64 53 39 61 65 18 27 44 42 66 41 54 40 62 49 57 28 66 24 13 53 58 76 C C C N C H C C N C C H H C C C N C N C C C H C H H C C F -8.656 2.00 93 A 5.24 5.13 4.54 4.18 3.99 3.69 3.15 2.82 2.70 2.36 2.31 2.05 1.95 1.83 1.78 1.65 1.60 1.55 1.31 1.27 1.22 1.21 1.16 1.14 1.14 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 P:z P:z P:y P:z P:z S S P:z P:z P:z P:y S P:y P:x P:y S S S P:y P:y P:y P:y P:x P:y S S P:y -5.593 -7.381 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -6.661 -7.381 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.67 1.00 1.00 1.00 57 39 49 40 52 12 13 56 42 44 67 9 47 56 59 32 20 7 58 54 51 68 62 73 15 18 39 C N C N C H H C C C C H C C C H H H C C C C C F H H N -8.591 2.00 94 A 5.49 4.41 3.91 3.33 2.55 2.52 2.48 2.23 2.05 2.05 1.90 1.89 1.85 1.83 1.82 1.69 1.67 1.62 1.47 1.43 1.36 1.31 1.27 1.21 1.20 1.18 1.12 1.12 1.10 1.04 1.03 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:z P:y P:z P:z S P:z S P:y P:x P:z P:y P:z P:y P:x S S P:x P:z P:x P:x P:y S P:x S P:z P:z P:z S P:z P:x P:x P:y -7.381 -7.381 -5.593 -7.381 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -11.559 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.67 1.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 40 39 42 39 5 58 14 50 41 44 57 54 40 69 10 16 40 56 53 75 72 26 44 22 52 63 50 11 60 51 55 52 N N C N H C H C N C C C N C H H N C C F F H C H C C C H C C C C -8.563 2.00 95 A 6.68 5.94 5.37 4.88 4.54 4.52 4.46 4.24 3.85 3.74 3.64 3.47 3.41 3.23 3.13 2.98 2.97 2.83 1.85 1.82 1.55 1.51 1.38 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:y P:y S S P:x P:x P:y S S P:x S P:y S S P:y P:x P:z S P:x P:x P:z P:z P:z -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 63 65 62 30 23 58 56 60 11 2 57 18 64 28 17 61 52 59 13 54 59 64 54 58 C C C H H C C C H H C H C H H C C C H C C C C C -8.416 2.00 96 A 7.28 6.03 5.87 5.12 4.16 3.79 2.30 2.18 1.95 1.84 1.65 1.54 1.47 1.42 1.37 1.35 1.30 1.28 1.27 1.16 1.10 1.08 1.07 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 P:y P:y P:y S P:y D:x2-y2 P:x P:x P:z S P:x P:x P:y P:z S P:y P:y P:x P:y P:y P:x P:x S P:x P:x -5.593 -5.593 -5.593 -6.661 -7.381 -5.278 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 2.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 64 61 65 23 39 71 40 55 62 30 53 56 62 60 25 60 72 51 63 42 44 52 13 57 66 C C C H N Cu N C C H C C C C H C F C C C C C H C C -8.391 2.00 97 A 7.03 5.95 5.91 5.88 4.98 4.75 4.73 4.62 3.42 3.36 3.12 2.97 2.67 2.64 2.28 1.96 1.87 1.85 1.70 1.47 1.29 1.20 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 S P:x S P:x P:y S P:x P:y P:x S S S P:y P:z P:x S S P:y P:z P:y -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 58 62 17 59 30 54 63 18 57 60 56 2 11 13 65 59 52 23 28 64 63 61 C C H C H C C H C C C H H H C C C H H C C C -8.355 2.00 98 A 6.55 5.26 4.60 4.02 3.02 2.90 2.62 2.54 2.48 2.43 2.41 2.39 2.35 2.32 2.02 1.94 1.56 1.47 1.41 1.18 1.14 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 P:y P:y P:y P:y P:x P:x P:x S P:x D:x2-y2 S S P:x P:x P:y P:y P:y P:x P:y P:y S S P:x -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.278 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 2.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 67 39 68 47 59 57 54 28 58 71 11 17 56 52 65 64 61 40 63 60 23 2 55 C N C C C C C H C Cu H H C C C C C N C C H H C -8.216 2.00 99 A 6.80 5.69 5.09 4.83 4.34 3.93 3.74 3.19 3.15 3.14 3.13 3.07 2.77 2.69 2.47 2.29 2.20 2.15 2.12 2.09 1.89 1.86 1.82 1.80 1.47 1.21 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:x P:x P:x P:x P:y P:x S P:y P:x P:x S P:y P:y P:x P:x S P:y P:y S S P:y S P:y P:y S S P:z -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 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 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 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 57 56 52 55 62 59 11 63 53 51 13 67 60 54 58 30 64 47 2 17 65 18 68 61 28 23 58 C C C C C C H C C C H C C C C H C C H H C H C C H H C -8.087 2.00 100 A 6.37 6.36 5.73 5.52 4.06 3.47 3.33 2.99 2.92 2.89 2.89 2.69 2.65 2.21 2.12 1.91 1.87 1.87 1.58 1.52 1.45 1.44 1.33 1.26 1.11 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 P:x P:x S P:y S S S S P:y S P:x P:z P:x P:x P:x S S P:z P:y S S P:y P:y P:z -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 22 21 61 60 5 52 7 25 26 31 54 1 65 43 63 64 62 10 14 42 56 15 20 58 57 66 H H C C H C H H H H C H C C C C C H H C C H H C C C -7.977 2.00 101 A 8.15 6.93 5.06 4.93 4.70 3.01 2.88 2.86 2.70 2.48 2.24 2.10 2.09 1.85 1.79 1.75 1.57 1.57 1.55 1.55 1.38 1.33 1.18 1.13 1.11 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 1 1 1 1 1 S P:x P:x P:z S P:z P:z P:z P:z S P:z P:z S P:x P:x P:y S S S S P:x S P:x P:z S P:y P:z -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 22 61 65 60 25 65 70 63 61 26 69 62 7 64 69 54 35 29 5 32 47 28 67 39 20 52 66 H C C C H C C C C H C C H C C C H H H H C H C N H C C -7.927 2.00 102 A 11.23 6.37 4.89 3.88 3.60 3.10 3.10 2.62 2.57 2.36 2.21 2.19 2.12 2.12 1.92 1.81 1.80 1.75 1.72 1.60 1.45 1.40 1.33 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 1 1 S P:x S S S S P:x P:z P:x P:x P:z P:x P:x S P:x P:z P:y P:x P:z P:x P:z S S S S P:y P:z S -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 -6.661 -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 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 1.00 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 21 60 31 1 22 34 61 60 63 68 66 67 69 7 62 63 54 66 61 47 62 24 26 27 8 63 70 25 H C H H H H C C C C C C C H C C C C C C C H H H H C C H -7.910 2.00 103 A 8.03 5.21 4.81 4.22 4.05 3.43 3.37 3.00 2.77 2.08 2.03 1.99 1.95 1.74 1.61 1.58 1.56 1.51 1.47 1.43 1.36 1.28 1.20 1.16 1.16 1.12 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 P:z P:z S P:z P:z P:z P:z S P:z P:z S P:y S P:y P:x S P:z P:z S P:z P:x P:z S P:z S P:z P:z P:x -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 52 56 5 54 48 50 58 10 57 49 14 54 7 58 59 4 69 40 15 66 54 55 16 51 6 61 42 56 C C H C C C C H C C H C H C C H C N H C C C H C H C C C -7.868 2.00 104 A 8.41 6.83 6.25 5.87 4.04 4.01 3.57 3.20 2.76 2.73 2.71 2.62 2.55 2.31 2.14 1.95 1.75 1.72 1.65 1.53 1.43 1.39 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 S S P:y P:y P:y S P:y S P:y P:y P:y S P:y S S P:y P:y P:x P:x P:y P:x P:y S -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 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -6.661 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 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 7 5 54 52 49 33 55 15 50 58 51 20 53 10 14 56 59 40 53 57 51 40 9 H H C C C H C H C C C H C H H C C N C C C N H -7.705 2.00 105 A 4.99 4.64 4.53 4.51 4.38 3.96 3.62 3.06 2.82 2.36 2.32 1.87 1.78 1.65 1.63 1.57 1.48 1.47 1.45 1.24 1.24 1.22 1.14 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 P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:x S S P:z P:z S S S P:z S P:z P:z S -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 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 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 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 44 42 49 40 39 50 52 69 66 54 48 60 12 6 70 61 9 4 19 52 16 55 53 5 C C C N N C C C C C C C H H C C H H H C H C C H -6.397 2.00 106 A 13.98 11.76 11.35 7.98 5.74 5.49 5.12 4.65 2.20 1.94 1.70 1.60 1.31 1.29 1.19 1.17 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:x2-y2 P:y P:x P:x P:y D:xy P:y P:y D:xz P:x P:x P:x D:z2 D:yz P:x P:y -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 2.00 2.00 0.67 0.67 70 71 67 48 55 66 71 68 69 71 49 53 70 71 71 50 47 C Cu C C C C Cu C C Cu C C C Cu Cu C C -6.333 2.00 107 A 20.39 17.25 12.97 9.65 4.48 2.99 2.57 1.55 1.44 1.36 1.34 1.14 1.14 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y D:xz P:z D:yz D:z2 P:z P:z P:z P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.278 -5.278 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 2.00 0.67 2.00 2.00 1.00 1.00 0.67 0.67 0.67 0.67 47 69 68 66 71 43 71 71 40 39 69 47 70 62 C C C C Cu C Cu Cu N N C C C C -6.255 2.00 108 A 25.17 8.11 7.90 5.04 4.72 4.43 3.89 3.80 3.31 2.65 2.58 2.30 2.04 1.47 1.35 1.24 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz P:y P:y P:x P:z P:y P:x P:y D:yz P:z P:x P:x P:z P:y P:z P:y P:x -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -7.381 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -7.381 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 71 66 68 48 43 70 55 67 71 39 49 53 44 39 40 47 40 Cu C C C C C C C Cu N C C C N N C N -6.239 2.00 109 A 15.20 11.41 9.00 7.34 6.18 5.20 4.04 3.23 3.12 3.03 2.74 2.51 2.10 2.05 1.86 1.85 1.38 1.10 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:x D:xz P:y P:z P:y P:y P:y P:z D:x2-y2 P:z P:z P:z P:z D:xy -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.278 -7.381 -5.593 -5.593 -5.593 -5.278 2.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 1.00 0.67 0.67 0.67 2.00 71 48 55 50 51 71 69 43 47 70 67 39 71 40 48 44 55 71 Cu C C C C Cu C C C C C N Cu N C C C Cu -6.155 2.00 110 A 19.79 17.11 17.05 11.79 3.10 2.98 2.77 2.38 2.18 1.58 1.36 1.26 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x D:z2 P:z P:z D:xz P:z D:yz P:z P:x -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.278 -5.593 -5.593 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 0.67 53 49 51 50 71 53 50 71 51 71 49 59 C C C C Cu C C Cu C Cu C C -5.915 2.00 111 A 61.73 15.11 7.78 3.66 1.81 1.60 1.44 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z P:z D:z2 D:xy -5.278 -5.278 -5.278 -5.593 -5.593 -5.278 -5.278 2.00 2.00 2.00 0.67 0.67 2.00 2.00 71 71 71 42 44 71 71 Cu Cu Cu C C Cu Cu -5.790 2.00 112 A 51.54 23.57 5.26 4.65 3.33 1.49 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 71 71 71 71 71 40 Cu Cu Cu Cu Cu N -5.577 2.00 113 A 55.66 10.63 8.21 5.82 3.59 2.16 2.12 1.90 1.09 1 1 1 1 2 1 1 1 1 D:xy D:xz D:yz D:z2 S P:y P:x P:y P:y -5.278 -5.278 -5.278 -5.278 -4.834 -5.593 -7.381 -5.593 -5.593 2.00 2.00 2.00 2.00 1.00 0.67 1.00 0.67 0.67 71 71 71 71 71 67 41 70 66 Cu Cu Cu Cu Cu C N C C -5.243 2.00 114 A 17.66 16.56 13.89 13.67 10.19 7.25 3.95 1.34 1.32 1.28 1 1 1 1 1 1 1 1 2 1 P:z D:xz P:z P:z D:z2 D:yz D:xy P:x P:z P:x -5.593 -5.278 -7.381 -7.381 -5.278 -5.278 -5.278 -5.593 -0.001 -7.381 0.67 2.00 1.00 1.00 2.00 2.00 2.00 0.67 0.00 1.00 43 71 40 39 71 71 71 43 71 40 C Cu N N Cu Cu Cu C Cu N -4.365 2.00 115 A 45.80 7.34 5.53 3.87 3.48 3.29 2.47 2.42 2.41 2.22 1.90 1.78 1.76 1.69 1.02 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 D:x2-y2 P:y P:y P:x D:yz S P:x P:y S D:xz P:y P:y P:x P:x D:x2-y2 -5.278 -7.381 -0.001 -7.381 -5.278 -4.834 -5.593 -5.593 -18.911 -5.278 -5.593 -5.593 -5.593 -5.593 11.694 2.00 1.00 0.00 1.00 2.00 1.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.00 71 39 71 40 71 71 55 67 39 71 66 69 50 49 71 Cu N Cu N Cu Cu C C N Cu C C C C Cu -2.877 0.00 116 A 18.66 18.10 17.49 15.70 2.88 2.65 1.84 1.68 1.55 1.23 1.14 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z D:yz P:x D:xz P:x P:x -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.278 -5.593 -5.278 -7.381 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 2.00 1.00 0.67 42 44 39 40 45 46 71 44 71 40 42 C C N N C C Cu C Cu N C -1.437 0.00 117 A 21.90 21.50 6.61 5.69 4.31 4.19 3.42 3.17 3.05 2.73 1.92 1.35 -1.29 1.24 1.16 -1.12 1.03 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x S S P:y P:z 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 -4.834 -6.661 11.972 -5.593 10.843 11.972 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.00 0.67 0.00 0.00 0.67 66 68 67 70 47 69 55 48 50 51 71 27 66 66 8 68 68 C C C C C C C C C C Cu H C C H C C -1.432 0.00 118 A 18.14 17.32 8.85 8.46 4.92 4.50 4.43 3.89 3.53 1.33 1.29 1.23 1.12 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:y P:y P:y P:x P:x P:x P:x S P:y P:x S P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -5.593 -5.593 -6.661 -5.593 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 69 47 67 70 55 48 49 53 71 68 70 32 66 C C C C C C C C Cu C C H C -1.268 0.00 119 A 17.92 17.73 17.19 15.80 3.69 2.38 2.35 2.05 1.87 1.66 1.56 1.52 -1.24 -1.23 1.04 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 P:x P:x P:x P:x P:z P:z P:z P:y P:y P:y P:y 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 11.972 11.972 10.843 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 0.00 51 50 49 53 50 53 51 69 47 66 68 49 50 49 4 C C C C C C C C C C C C C C H -1.140 0.00 120 A 15.40 14.98 10.46 9.93 4.67 3.97 3.81 3.14 3.01 2.83 2.21 2.15 2.08 1.98 -1.33 1.26 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:x P:y P:y P:x P:x P:x P:y P:y P:x P:y P:z P:z P:y P:x P:y D:x2-y2 -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 11.972 -7.381 -5.278 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 0.00 1.00 2.00 48 55 67 70 53 49 51 47 68 50 69 55 48 66 48 39 71 C C C C C C C C C C C C C C C N Cu -0.748 0.00 121 A 25.11 14.69 8.46 8.29 -6.36 6.09 3.95 3.22 2.29 2.17 1.82 1.64 1.58 1.50 1.40 1.28 1.26 1.16 1.04 2 3 1 1 2 1 1 2 2 2 2 1 1 1 2 1 1 1 1 S S S S S S S S S P:y P:z D:x2-y2 P:x P:x S S S S P:y -4.834 1.324 -6.661 -6.661 18.492 -6.661 -18.911 10.544 10.544 -0.001 -0.001 -5.278 -5.593 -5.593 10.544 -6.661 -18.911 -6.661 -5.593 1.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 2.00 0.67 0.67 0.00 1.00 2.00 1.00 0.67 71 71 38 37 41 36 41 38 37 71 71 71 55 48 36 13 40 18 67 Cu Cu H H N H N H H Cu Cu Cu C C H H N H C -0.447 0.00 122 A 23.81 14.61 9.37 8.49 5.23 4.10 1.69 1.58 -1.54 1.28 1.13 -1.06 1.05 1.04 1 2 1 1 1 1 1 1 2 2 1 2 1 1 P:z P:z P:z P:z P:z P:z P:x P:z P:z P:y P:y P:z P:z P:z -5.593 -0.001 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 11.972 -0.001 -5.593 11.972 -7.381 10.843 0.67 0.00 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.00 0.67 0.00 1.00 0.00 43 71 42 44 45 46 43 39 43 71 43 42 40 3 C Cu C C C C C N C Cu C C N H 0.273 0.00 123 A 13.25 3.35 3.04 2.88 2.75 -2.60 2.49 2.27 2.21 2.18 -2.16 2.07 1.92 1.91 -1.87 1.82 1.82 1.78 1.77 1.72 1.71 1.68 -1.67 1.65 1.56 1.56 -1.54 1.54 1.54 1.50 1.45 1.39 1.37 -1.33 1.30 1.30 1.30 1.28 1.23 -1.18 1.15 1.13 1.12 1.12 1.09 1.08 1.03 1.03 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 2 2 1 1 2 1 1 2 2 1 P:z P:z S P:z P:z S S S S S S S S S S S S S P:z S S S S P:z S S S S S S S S S S P:z S S S S S S S S S P:z S S S -0.001 -5.593 -6.661 -5.593 -5.593 12.567 -6.661 -6.661 10.544 -6.661 12.567 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 12.567 -5.593 10.544 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -7.381 10.544 -6.661 10.544 10.544 12.567 -6.661 -6.661 10.544 -6.661 -7.381 10.544 10.544 -6.661 0.00 0.67 1.00 0.67 0.67 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 0.67 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 71 43 27 45 46 64 28 12 27 2 57 13 26 32 62 12 14 7 44 21 23 16 59 42 32 19 65 20 18 5 9 11 1 56 40 19 24 26 7 58 17 29 16 22 39 21 5 30 Cu C H C C C H H H H C H H H C H H H C H H H C C H H C H H H H H H C N H H H H C H H H H N H H H 0.580 0.00 124 A 8.05 6.92 6.75 6.12 4.64 4.05 3.88 3.76 -3.71 3.46 3.35 3.27 3.11 -2.52 -2.51 2.45 2.43 2.22 2.22 2.15 2.13 2.04 1.98 1.92 1.90 1.89 1.67 1.37 -1.35 1.32 1.31 1.30 1.29 1.28 -1.27 1.24 1.21 1.17 1.15 -1.11 1.11 1.01 1 1 3 1 1 1 1 1 2 1 1 2 1 2 2 2 2 1 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 1 2 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 S S S S S S S S S S S S S P:y S S S S S S S S -6.661 -6.661 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 18.492 -6.661 -6.661 -4.834 -6.661 12.567 12.567 10.544 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 12.567 10.544 10.544 10.544 10.544 -5.593 12.567 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 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 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 37 38 71 36 3 16 22 9 41 5 7 71 21 58 56 3 38 12 5 37 7 16 36 11 17 9 22 17 54 27 12 21 11 46 52 19 15 24 10 43 34 27 H H Cu H H H H H N H H Cu H C C H H H H H H H H H H H H H C H H H H C C H H H H C H H 0.690 0.00 125 A 10.33 8.73 8.18 5.52 5.08 5.02 -4.81 4.51 4.26 3.99 3.95 -3.94 3.78 3.55 3.53 -2.84 2.84 2.69 2.67 2.46 -2.43 2.32 2.30 2.28 -1.97 1.83 -1.82 1.77 1.74 1.73 1.67 1.49 1.37 1.32 1.27 -1.22 1 1 1 1 1 2 2 1 2 2 2 2 1 1 2 2 2 1 1 2 2 1 2 1 2 2 2 2 1 2 2 2 1 1 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 P:y S S S S S S S P:y P:x S S P:z -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 -4.834 10.544 10.544 12.567 -6.661 -6.661 10.544 12.567 10.544 -6.661 -6.661 10.544 12.567 -6.661 10.544 -5.593 12.567 10.544 12.567 10.544 -6.661 10.544 10.544 -0.001 -5.593 -6.661 10.544 11.972 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 8 35 34 31 29 8 63 25 71 35 34 65 24 32 31 68 25 1 30 29 47 23 1 46 67 32 62 30 27 23 24 71 67 26 26 68 H H H H H H C H Cu H H C H H H C H H H H C H H C C H C H H H H Cu C H H C 0.783 0.00 126 A 11.83 10.68 10.07 5.41 5.22 4.83 4.61 3.93 3.75 3.14 2.78 -2.74 -2.65 -2.60 2.43 2.42 2.29 -2.22 2.12 2.01 1.95 1.92 -1.89 -1.78 -1.28 1.26 1.25 1.25 1.23 1.22 1.19 1.15 1.08 1 1 1 2 1 2 2 1 2 2 1 2 2 2 1 2 2 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 S S S S S S S S S S S S S S P:x S S S S S S S S S P:y S S S P:z S S S P:y -6.661 -6.661 -6.661 -4.834 -6.661 10.544 10.544 -6.661 10.544 10.544 -6.661 12.567 12.567 12.567 -5.593 10.544 10.544 12.567 -6.661 -6.661 -6.661 -6.661 12.567 12.567 11.972 10.544 -6.661 -6.661 -5.593 -6.661 -6.661 -18.911 -5.593 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67 6 33 4 71 15 6 33 10 4 15 20 58 55 53 45 20 10 51 3 22 19 16 56 59 55 14 21 37 53 9 14 40 55 H H H Cu H H H H H H H C C C C H H C H H H H C C C H H H C H H N C 1.092 0.00 127 A 17.15 9.38 6.55 5.77 4.50 3.32 3.01 2.90 -2.76 2.47 2.00 1.96 1.76 1.74 1.62 1.57 1.55 1.50 1.41 1.35 -1.26 1.24 1.23 1.11 1.07 1.05 1 3 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 P:y S P:x S S S S P:y S S S P:x S P:z S S S P:y S P:x S S S S P:z S -5.593 1.324 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 12.567 -14.091 10.544 -11.559 -6.661 -11.559 -6.661 -6.661 10.544 -0.001 10.544 -5.593 12.567 -6.661 -6.661 -6.661 -5.593 -6.661 0.67 0.00 0.67 1.00 1.00 1.00 1.00 0.67 0.00 2.00 0.00 1.67 1.00 1.67 1.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 0.67 1.00 46 71 45 34 8 37 35 44 43 43 34 77 33 76 31 21 3 71 8 42 67 27 22 4 46 6 C Cu C H H H H C C C H F H F H H H Cu H C C H H H C H 1.176 0.00 128 A 6.96 -5.51 5.17 4.98 4.86 4.70 -4.45 -3.91 3.77 3.64 3.53 3.50 3.45 -3.35 2.97 2.95 2.91 2.90 2.83 2.77 2.65 2.64 2.62 2.48 2.31 2.19 2.07 2.05 1.83 1.81 1.78 1.70 1.69 1.59 1.50 1.50 1.49 1.47 -1.46 1.46 1.44 1.31 1.26 1.18 1.16 1.15 1.12 1.12 -1.02 1.02 -1.01 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 2 2 2 1 2 2 2 1 1 1 2 2 1 2 2 2 2 1 1 2 1 1 1 2 2 2 2 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 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 12.567 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 -6.661 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 10.544 10.544 12.567 -14.091 -6.661 10.544 -6.661 -6.661 -14.091 10.544 10.544 10.544 12.567 -6.661 12.567 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 1.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 25 65 10 31 29 24 63 56 35 25 23 4 15 58 11 10 30 16 17 31 9 35 29 24 4 8 23 15 8 32 14 19 16 30 20 14 11 9 59 65 1 17 26 6 56 20 1 6 57 13 47 H C H H H H C C H H 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 C C H H H H C H H H C H C 1.252 0.00 129 A 17.50 3.85 3.68 3.53 2.91 2.86 2.78 2.56 2.38 2.35 2.33 2.25 2.23 2.18 -2.14 2.04 2.04 1.96 1.83 1.79 1.71 -1.54 1.46 1.39 1.39 1.37 1.36 1.36 1.30 -1.27 1.27 1.26 1.19 1.18 1.18 1.15 1.13 1.11 1.11 -1.11 1.11 1.07 1.05 -1.05 1.05 1.04 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 2 2 2 1 2 1 1 2 2 1 2 P:z S S S S S S S S S S S S S S S S S S S S S P:z S P:z S P:z S P:z P:z P:z P:x S P:z P:z S S S P:z P:z S P:z S P:z S S -0.001 -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 12.567 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -5.593 10.544 -5.593 10.544 -5.593 10.544 -5.593 11.972 -5.593 -0.001 -6.661 -5.593 -7.381 10.544 10.544 10.544 -7.381 11.972 -6.661 -5.593 10.544 11.972 -6.661 10.544 0.00 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 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 0.00 0.67 0.00 0.67 0.00 0.67 0.00 0.67 0.00 1.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 71 16 19 27 9 12 32 38 35 36 26 27 16 10 58 25 24 15 29 19 4 56 62 26 46 9 45 32 43 64 64 71 2 57 40 35 25 12 41 59 28 44 4 62 37 10 Cu H H H H H H H H H H H H H C H H H H H H C C H C H C H C C C Cu H C N H H H N C H C H C H H 1.289 0.00 130 A 24.52 6.84 4.38 4.12 2.83 2.67 2.59 2.58 2.20 2.05 1.91 1.91 1.78 1.77 1.72 -1.57 1.54 1.46 1.44 1.39 1.32 1.28 -1.08 1.08 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 P:x P:y S S P:x S P:z S S S P:y P:z S S P:z S P:x S S S S S S P:y -5.593 -0.001 -6.661 -6.661 -5.593 -6.661 -11.559 -6.661 -6.661 -6.661 -11.559 -5.593 -6.661 -6.661 -11.559 18.492 -11.559 10.544 -18.911 10.544 -6.661 -14.091 12.567 -11.559 0.67 0.00 1.00 1.00 0.67 1.00 1.67 1.00 1.00 1.00 1.67 0.67 1.00 1.00 1.67 0.00 1.67 0.00 2.00 0.00 1.00 2.00 0.00 1.67 45 71 34 33 42 8 72 6 37 30 74 45 4 35 73 39 74 34 39 33 23 44 67 73 C Cu H H C H F H H H F C H H F N F H N H H C C F 1.527 0.00 131 A 20.89 10.34 6.68 5.29 3.70 3.58 3.42 2.78 2.76 -2.46 -2.41 2.00 1.98 1.86 1.81 1.76 -1.68 1.65 1.63 1.63 1.46 1.43 -1.40 -1.37 1.35 -1.22 1.22 1.07 1.01 1 1 1 2 1 1 1 1 1 2 2 1 2 1 3 1 2 2 2 2 2 1 2 2 1 2 2 1 1 S S S S S S S S S P:x S S S P:x S S P:y S S S S P:z S S S S S S P:y -6.661 -14.091 -14.091 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 12.567 -6.661 10.544 -5.593 1.324 -6.661 11.972 -4.834 10.544 10.544 10.544 -11.559 12.567 12.567 -6.661 12.567 10.544 -6.661 -5.593 1.00 2.00 2.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.67 0.00 0.00 1.00 0.00 0.00 1.00 0.67 3 46 45 3 12 32 17 11 36 43 43 27 32 46 71 19 43 71 17 12 11 75 64 62 28 57 27 14 45 H C C H H H H H H C C H H C Cu H C Cu H H H F C C H C H H C 1.575 0.00 132 A 9.02 6.13 5.72 5.57 4.61 3.91 -3.47 3.26 3.19 2.81 2.65 2.51 2.36 2.22 2.00 1.92 -1.85 1.83 1.75 1.75 1.73 1.72 1.70 1.68 1.67 1.60 -1.55 1.55 -1.51 1.50 1.43 -1.27 -1.19 -1.15 1.13 1.12 1.06 1.05 1.02 1.01 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 2 2 2 1 3 1 2 1 2 2 2 2 1 2 1 1 1 1 S S S S S S S P:y S S P:x S S S S S S S P:y S P:y S S S S S S P:x S S S S P:x P:z S S P:z S P:z P:x -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 12.567 -5.593 -6.661 10.544 -5.593 -6.661 10.544 -6.661 -6.661 10.544 12.567 -14.091 -0.001 -6.661 -5.593 -6.661 10.544 10.544 10.544 -6.661 1.324 -7.381 12.567 -6.661 10.544 12.567 15.778 15.778 -6.661 10.544 -5.593 -6.661 -7.381 -11.559 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 2.00 0.00 1.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 1.00 1.67 37 33 71 9 6 26 56 46 22 9 45 11 33 19 10 26 65 46 71 24 45 23 6 11 19 12 71 41 55 5 37 64 41 41 13 23 53 27 41 74 H H Cu H H H C C H H C H H H H H C C Cu H C H H H H H Cu N C H H C N N H H C H N F 1.763 0.00 133 A 14.06 10.21 5.15 5.14 -4.49 4.42 3.80 3.08 2.84 2.71 -2.46 -2.42 2.23 2.08 2.03 1.91 1.87 1.80 1.78 1.78 1.73 1.70 1.56 1.49 1.47 1.42 1.33 1.30 1.26 1.19 1.18 -1.09 1.08 1.06 1.06 1.05 1.04 -1.03 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 2 3 1 2 1 1 2 2 1 2 S S P:z P:x P:z S S S S S S S S S S S S S P:y S S S S S P:x S S S S S S S S P:y S S P:y S -6.661 -6.661 -7.381 -5.593 15.778 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 -6.661 10.544 10.544 10.544 -5.593 -6.661 -14.091 -6.661 -6.661 -6.661 -11.559 10.544 -6.661 10.544 10.544 1.324 -6.661 12.567 -6.661 -5.593 10.544 10.544 -5.593 12.567 1.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 2.00 1.00 1.00 1.00 1.67 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 0.67 0.00 38 37 41 45 41 16 29 34 21 26 63 58 18 30 33 16 29 26 46 1 45 7 20 15 74 18 13 30 38 71 4 59 17 45 17 34 60 60 H H N C N H H H H H C C H H H H H H C H C H H H F H H H H Cu H C H C H H C C 1.826 0.00 134 A 16.00 7.78 7.65 7.50 3.88 3.58 3.31 2.77 2.17 2.12 -1.95 1.90 -1.80 1.76 1.75 -1.73 1.63 1.60 1.59 1.54 -1.38 1.31 1.28 1.27 -1.17 1.16 1.11 1.08 1.02 1 2 1 1 1 1 1 2 1 2 2 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 P:y S S S P:x S S S P:x S S S S S S S S P:x P:x P:z P:z P:z P:z P:y P:x S S S S -5.593 -4.834 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -5.593 10.544 12.567 -6.661 12.567 -6.661 10.544 12.567 -6.661 -7.381 -11.559 -11.559 15.778 -5.593 -7.381 -11.559 11.972 -6.661 10.544 -14.091 -6.661 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.67 1.67 0.00 0.67 1.00 1.67 0.00 1.00 0.00 2.00 1.00 46 71 34 38 45 32 24 34 46 32 62 12 65 8 24 67 5 40 77 76 41 46 41 77 67 1 38 45 25 C Cu H H C H H H C H C H C H H C H N F F N C N F C H H C H 1.894 0.00 135 A 8.96 6.16 5.84 4.55 4.24 4.20 4.11 3.86 3.81 3.75 3.71 3.64 3.46 3.46 2.94 2.47 2.39 2.28 -2.19 2.00 2.00 1.95 1.90 1.89 -1.83 -1.69 1.57 1.43 -1.39 1.38 1.26 -1.20 1.18 1.14 -1.09 1.08 -1.07 1.07 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 1 2 2 2 2 2 2 2 1 1 2 1 2 2 3 2 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:y P:x S S P:y P:z S S S S P:z S P:y S S S P:x -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 -6.661 10.544 -6.661 12.567 10.544 10.544 -6.661 10.544 10.544 11.972 11.972 10.544 10.544 11.972 -5.593 -14.091 12.567 -6.661 10.544 11.972 1.324 11.972 -6.661 -6.661 -6.661 -5.593 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 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 2.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 31 10 5 35 4 6 8 12 25 21 27 7 31 15 32 22 10 30 63 27 35 36 4 6 56 63 8 15 57 62 63 64 14 25 68 71 58 11 20 19 63 H H H H H H H H H H H H H H H H H H C H H H H H C C H H C C C C H H C Cu C H H H C 1.966 0.00 136 A 11.83 5.74 4.32 3.73 3.11 3.10 2.99 -2.92 2.66 2.63 2.59 2.45 2.30 2.27 -2.06 2.02 2.02 1.93 1.86 -1.76 1.70 1.62 -1.58 -1.51 1.51 1.50 1.48 -1.48 1.48 1.44 1.44 1.43 1.41 1.35 1.34 1.34 1.31 1.28 1.22 1.22 -1.15 1.10 1.04 1.01 1 1 2 1 1 1 1 2 3 1 1 2 1 1 2 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 S S S P:y S S P:x S S P:y S S S P:y S P:x S S P:y S P:x P:y P:y S P:y S S S P:y P:z S S S S S S S S S S S S S S -6.661 -6.661 10.544 -5.593 -6.661 -6.661 -5.593 12.567 1.324 -5.593 -6.661 10.544 -6.661 -5.593 12.567 -5.593 -6.661 -6.661 -5.593 12.567 -5.593 -0.001 11.972 12.567 -5.593 -6.661 -6.661 12.567 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -6.661 -14.091 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 10.544 1.00 1.00 0.00 0.67 1.00 1.00 0.67 0.00 0.00 0.67 1.00 0.00 1.00 0.67 0.00 0.67 1.00 1.00 0.67 0.00 0.67 0.00 0.00 0.00 0.67 1.00 1.00 0.00 0.67 0.67 1.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 33 34 33 67 25 20 45 55 71 47 36 34 3 68 63 55 4 18 46 65 53 71 55 56 69 29 22 67 66 51 13 15 55 65 9 63 11 30 23 31 58 9 17 3 H H H C H H C C Cu C H H H C C C H H C C C Cu C C C H H C C C H H C C H C H H H H C H H H 2.103 0.00 137 A 12.70 9.09 5.63 3.62 -3.31 2.81 2.79 2.41 2.37 2.32 2.31 2.14 -2.13 2.12 -2.07 1.96 1.94 1.83 1.76 1.73 1.61 1.29 1.27 1.26 1.26 1.24 1.23 1.23 -1.17 1.12 1.05 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 S S S S S S P:y P:y P:y P:y S P:y S S P:y S P:y S P:y S S P:y S P:x S S S P:y S S P:x -6.661 -6.661 -6.661 -14.091 12.567 -6.661 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 12.567 10.544 15.778 -6.661 -5.593 -14.091 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -6.661 -6.661 -14.091 -5.593 12.567 10.544 -5.593 1.00 1.00 1.00 2.00 0.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.00 0.00 0.00 1.00 0.67 2.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 1.00 2.00 0.67 0.00 0.00 0.67 36 20 3 45 59 7 67 41 47 69 16 66 57 20 41 34 68 59 46 13 14 64 57 54 19 12 46 70 58 36 70 H H H C C H C N C C H C C H N H C C C H H C C C H H C C C H C 2.217 0.00 138 A 7.50 6.25 5.05 3.34 3.19 2.63 2.49 2.37 2.36 2.34 2.24 2.05 2.00 1.95 1.84 1.73 1.71 1.67 1.58 1.48 1.43 1.42 1.41 1.37 1.32 1.29 1.29 1.28 1.27 1.27 1.23 1.17 1.12 1.11 1.10 -1.04 1.03 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 2 1 2 1 2 1 2 1 S S S P:y S P:x P:x S P:y P:y S P:y P:x S P:y P:y S S P:z S S P:x S P:x S S S P:y P:x P:x P:y S S S S P:z S S S -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 10.544 -6.661 10.544 -6.661 11.972 -6.661 10.544 -6.661 1.00 1.00 1.00 0.67 1.00 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 36 26 1 70 33 53 55 46 68 41 28 47 51 5 67 69 2 14 64 7 3 49 45 62 10 27 22 45 48 50 66 26 37 33 31 64 6 1 34 H H H C H C C C C N H C C H C C H H C H H C C C H H H C C C C H H H H C H H H 2.255 0.00 139 A 9.68 5.88 5.04 3.81 3.19 2.89 2.69 2.60 2.44 2.36 2.35 -2.23 2.09 1.99 -1.97 1.91 1.84 1.79 1.79 1.72 1.43 1.34 -1.31 1.30 1.28 1.26 1.19 1.17 1.15 1.14 -1.12 1.10 1.10 1.09 1.09 1.06 1.06 1.06 1.06 1 3 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 S S S S S S S S S P:z S S S S S S S S P:y S S S S S S S P:y S P:y P:z P:x P:x P:y S P:y S P:z S P:y -6.661 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -5.593 10.544 12.567 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -4.834 -14.091 10.544 10.544 -5.593 -6.661 -5.593 -5.593 11.972 -5.593 -5.593 -6.661 -0.001 -14.091 -5.593 -6.661 -5.593 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 2.00 0.00 0.00 0.67 1.00 0.67 0.67 0.00 0.67 0.67 1.00 0.00 2.00 0.67 1.00 0.67 1 71 30 19 15 35 23 30 8 45 1 62 38 24 63 29 22 6 66 36 28 21 71 63 24 8 60 37 67 47 62 55 45 32 71 62 46 11 59 H Cu H H H H H H H C H C H H C H H H C H H H Cu C H H C H C C C C C H Cu C C H C 2.323 0.00 140 A 11.93 7.38 7.15 6.37 5.51 4.55 3.68 -3.36 3.27 3.15 3.12 2.94 2.85 2.62 2.12 2.09 1.87 -1.84 1.74 1.70 -1.62 1.51 1.47 1.47 1.44 1.38 1.28 1.18 -1.18 -1.17 1.16 -1.15 -1.12 1.09 -1.08 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 2 2 1 2 2 2 2 S S S S S P:z S S S S S S S S S S S S S S P:y S S S P:z P:z S P:x S P:x P:y P:z S S P:y -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 12.567 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 12.567 -14.091 10.544 11.972 10.544 -6.661 -14.091 -5.593 -5.593 -6.661 -5.593 12.567 11.972 -5.593 11.972 12.567 10.544 11.972 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 2.00 0.67 0.67 1.00 0.67 0.00 0.00 0.67 0.00 0.00 0.00 0.00 14 17 11 9 5 46 32 56 38 4 11 1 9 6 17 20 3 62 46 14 56 32 25 56 44 57 19 48 58 58 57 57 57 4 57 H H H H H C H C H H H H H H H H H C C H C H H C C C H C C C C C C H C 2.343 0.00 141 A 6.19 4.45 3.75 3.65 3.55 3.26 -2.96 2.74 2.50 2.32 2.27 2.03 1.95 1.87 1.87 1.86 1.86 1.81 1.73 1.71 1.70 1.68 1.66 1.51 1.49 1.48 1.45 1.42 1.41 1.40 1.39 1.35 1.28 1.27 1.27 -1.18 1.18 -1.18 1.11 1.11 1.01 1.00 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 S S S S S S S S S P:x P:y P:y S P:y P:y P:y P:z S S S S S P:y S S S S P:y S S S P:y P:x P:x P:y S P:z P:x P:x S P:z P:x -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -5.593 -0.001 -5.593 -6.661 -5.593 -7.381 -5.593 -0.001 -14.091 -6.661 -14.091 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 10.544 -5.593 -6.661 -6.661 10.544 -5.593 -5.593 -5.593 -5.593 12.567 -5.593 11.972 -5.593 -6.661 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.67 1.00 0.67 1.00 0.67 0.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 0.67 0.67 0.67 0.67 0.00 0.67 0.00 0.67 1.00 0.67 0.67 19 1 38 35 21 30 59 36 29 45 71 69 23 47 41 67 71 59 24 45 2 12 66 3 15 8 29 70 28 18 19 68 55 62 46 63 45 62 54 26 42 49 H H H H H H C H H C Cu C H C N C Cu C H C H H C H H H H C H H H C C C C C C C C H C C 2.464 0.00 142 A 8.51 6.50 5.95 5.94 4.95 3.98 3.75 3.24 3.02 3.01 2.37 2.27 2.22 1.95 1.95 1.81 -1.73 -1.63 1.55 -1.52 1.49 1.48 1.42 1.42 1.38 1.24 1.21 1.20 1.15 1.11 1.06 1.05 -1.01 1.01 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 S S S S S P:x P:x S P:y P:x P:x P:x P:z S P:x S P:y S P:x S P:y S P:y S P:x S P:y P:x S P:z P:z P:y P:y S 1.324 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 10.544 -5.593 -6.661 11.972 12.567 -5.593 12.567 -5.593 -6.661 -5.593 10.544 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 11.972 -6.661 0.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.00 0.67 1.00 0.00 0.00 0.67 0.00 0.67 1.00 0.67 0.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.00 1.00 71 20 14 17 26 48 49 23 59 50 51 53 46 17 55 3 59 58 46 65 66 30 57 23 64 25 70 44 11 50 57 69 57 18 Cu H H H H C C H C C C C C H C H C C C C C H C H C H C C H C C C C H 2.493 0.00 143 A 6.08 5.92 5.87 4.53 4.28 3.58 3.51 3.36 3.11 2.69 2.68 2.65 2.26 -2.12 1.99 1.94 1.75 1.56 1.51 1.49 1.46 1.42 1.39 1.37 1.29 -1.26 1.23 1.20 -1.19 1.15 1.15 1.08 -1.07 1.05 1.04 1 1 1 1 1 1 1 1 1 1 2 3 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 2 2 1 S S S S P:x S S P:y S S S S S S P:x S S S S S S S P:y S P:x P:z P:y S P:z P:z S S S S S -6.661 -14.091 -6.661 -14.091 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 1.324 -6.661 12.567 -11.559 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -5.593 -6.661 -5.593 11.972 -11.559 -6.661 11.972 -5.593 10.544 10.544 -4.834 10.544 -6.661 1.00 2.00 1.00 2.00 0.67 1.00 1.00 0.67 1.00 1.00 0.00 0.00 1.00 0.00 1.67 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 0.67 0.00 1.67 1.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 24 45 33 46 46 29 16 45 15 36 33 71 10 55 74 18 14 2 28 9 55 30 70 11 45 56 77 7 63 63 24 36 71 15 1 H C H C C H H C H H H Cu H C F H H H H H C H C H C C F H C C H H Cu H H 2.551 0.00 144 A 9.86 7.21 5.51 4.08 3.70 3.60 3.56 3.53 3.19 2.86 -2.72 2.62 2.43 2.18 2.14 2.00 1.71 1.57 1.42 1.40 1.39 1.30 -1.28 1.24 1.20 1.18 1.18 1.18 -1.13 1.11 1.11 1.10 1.08 1.04 1 1 1 1 1 1 1 3 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 1 1 2 S S S S S S P:y S S S P:y S S S S S S P:x S S S S S P:y S P:z S S P:x P:x P:y P:x S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -7.381 1.324 -6.661 -6.661 15.778 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 -14.091 12.567 -5.593 -6.661 -5.593 -6.661 10.544 11.972 -5.593 -0.001 -5.593 -6.661 10.544 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 1.00 1.00 1.00 0.67 1.00 0.00 1.00 2.00 0.00 0.67 1.00 0.67 1.00 0.00 0.00 0.67 0.00 0.67 1.00 0.00 36 37 17 22 26 23 41 71 8 19 41 11 34 25 27 32 14 46 3 17 18 46 58 46 29 59 35 23 65 59 71 60 1 27 H H H H H H N Cu H H N H H H H H H C H H H C C C H C H H C C Cu C H H