AMS 2021.101 r94406 2021-05-14 2024-08-07T16:40:34.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 825.408322 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 32.60000 2.53000 1 3 2720.33223461 7107.13679373 Methanol DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H -0.18583017029252 4.13530967642773 2.47022648256596 adf.R=1.30 H 0.86656139322811 3.04360856371171 3.4104205038995 adf.R=1.30 N 1.80239634106128 4.1352068540998 6.48432190020486 adf.R=1.83 C 2.87588553114356 4.79725161675122 6.90235005138543 adf.R=2.00 C 4.1290935828722 4.17873449468044 7.0934278436653 adf.R=2.00 C 4.48760170751896 2.83433266281902 6.88025769789065 adf.R=2.00 N 3.64476020608559 1.89659330624241 6.42814621304648 adf.R=1.83 Cu 1.83371430505535 2.22139423277331 6.04406078830404 adf.R=1.883 C 2.746740332254 6.27637216997273 7.17660708291744 adf.R=2.00 H 1.97527144552433 6.45867175777721 7.9419734756697 adf.R=1.30 C 5.91060275942312 2.42390066606673 7.17715470291523 adf.R=2.00 H 7.65948012829718 -11.25560693008157 4.19133477731812 adf.R=1.30 H 2.41374335785369 6.79811495134645 6.26486336989056 adf.R=1.30 H 3.6939393532622 6.71640159227921 7.51362720305325 adf.R=1.30 H 4.92716550332894 4.82783624417639 7.45100895154481 adf.R=1.30 H 6.39831854509322 2.03313238579405 6.26959856680577 adf.R=1.30 H 5.92623048768264 1.60618984689568 7.91556346161221 adf.R=1.30 H 6.50047253272841 3.26450767708671 7.56299594391236 adf.R=1.30 C 4.10619233421087 0.57180832052619 6.21979243520147 adf.R=2.00 C 4.64556264753637 0.21194930754828 4.96490723484786 adf.R=2.00 C 3.95971734536914 -0.38559856987113 7.24628100122344 adf.R=2.00 C 5.02752828698238 -1.11226919170517 4.7577558626205 adf.R=2.00 C 4.72725052480116 1.24430513866775 3.85466200597847 adf.R=2.00 C 4.35563636611937 -1.69881098564823 6.99739681217707 adf.R=2.00 C 3.29428793639682 0.00025954005325 8.5547131316346 adf.R=2.00 C 4.89567456642104 -2.08507482298273 5.76140070577358 adf.R=2.00 H 5.46822378042901 -1.39850080572341 3.80210705937717 adf.R=1.30 C 5.97526905364993 1.10471344093281 2.97549110086861 adf.R=2.00 H 4.75631161076781 2.23884202408088 4.32892041544963 adf.R=1.30 C 3.44000529726142 1.18442621622943 3.01170975175385 adf.R=2.00 H 4.21319085936423 -2.45482670509838 7.77094358891122 adf.R=1.30 H 3.34127259415564 1.09862501035149 8.63476675589339 adf.R=1.30 C 3.98805323619812 -0.59518308791157 9.785865705935141 adf.R=2.00 C 1.80586242167285 -0.38991984740267 8.503908290550459 adf.R=2.00 C 5.31264019581083 -3.47992712472956 5.52165253358077 adf.R=2.00 H 6.03493999750008 1.94965188934517 2.27176841007457 adf.R=1.30 H 5.95176282055791 0.1795972656115 2.37790716325726 adf.R=1.30 H 6.89156712400731 1.09438783458656 3.58612847746068 adf.R=1.30 H 3.42538392444672 1.9863405877221 2.25736881972709 adf.R=1.30 H 2.55169578132858 1.30114949225456 3.65282183784719 adf.R=1.30 H 3.36492848907256 0.2114653620359 2.49850275681754 adf.R=1.30 H 3.89264881887765 -1.69227869006337 9.81563587191245 adf.R=1.30 H 3.53032374583872 -0.19866182290275 10.70581629683976 adf.R=1.30 H 5.06048716352075 -0.34556788346334 9.794580806020271 adf.R=1.30 H 1.31968812709997 0.05535338740715 7.62088619008444 adf.R=1.30 H 1.27639967488485 -0.03742166692333 9.402689138661 adf.R=1.30 H 1.69953382918639 -1.4853832606121 8.43617484188689 adf.R=1.30 C 5.93220965300462 -4.23760589146604 6.53189789366719 adf.R=2.00 C 5.10447269607595 -4.09870733890844 4.27561737472505 adf.R=2.00 C 6.32375691045159 -5.55389116502442 6.3077844988026 adf.R=2.00 H 6.14316472509354 -3.77570716395762 7.498194734532 adf.R=1.30 C 5.50131635977373 -5.41306830204074 4.04887798411664 adf.R=2.00 H 4.59120348238288 -3.55253089216498 3.48200303632349 adf.R=1.30 C 6.11788984630846 -6.16820016711427 5.06078621206294 adf.R=2.00 H 6.83328909778275 -6.1030880392658 7.10198043819843 adf.R=1.30 H 5.29492750257813 -5.87479086919187 3.08128478355695 adf.R=1.30 C 6.53841474895077 -7.56366550882586 4.82135480999247 adf.R=2.00 C 6.36304329358452 -8.54730641101794 5.81010893905047 adf.R=2.00 C 7.12531418459647 -7.93865026342984 3.60027930618437 adf.R=2.00 C 6.76364047135012 -9.864344827136829 5.58536730176913 adf.R=2.00 H 5.88430828003786 -8.28172904086075 6.75456834955687 adf.R=1.30 C 7.52424058217869 -9.256243659510741 3.3755758324229 adf.R=2.00 H 7.29436765919061 -7.18385091252643 2.82992406076631 adf.R=1.30 C 7.34617347568174 -10.2247380763528 4.36723637744855 adf.R=2.00 H 6.61158566359329 -10.61574729323158 6.36295934395768 adf.R=1.30 H 7.98617447938385 -9.52616325654615 2.42367024458676 adf.R=1.30 C -0.99438077587215 1.94924891574999 5.31732045820338 adf.R=2.00 C -2.37761940505093 2.23388492612088 5.04475488406615 adf.R=2.00 H -2.70578518401692 3.0741710887531 5.6752555128125 adf.R=1.30 H -3.0064739074185 1.35423010736338 5.24615887402437 adf.R=1.30 H -2.49076170339772 2.52251935668825 3.99001425641018 adf.R=1.30 C -7.69623860248955 6.78259555063282 4.91041763394665 adf.R=2.00 C -8.641744372232649 6.65726333101894 5.94304352754675 adf.R=2.00 C -9.98768451084455 6.94505728273818 5.71669661233366 adf.R=2.00 C -10.41534489880447 7.36167547835749 4.45315596697877 adf.R=2.00 C -9.485084554362251 7.48925326457775 3.41811640753284 adf.R=2.00 C -8.13868079069816 7.20338040860301 3.64414889637467 adf.R=2.00 H -8.32225046765182 6.30614205944619 6.92610432523458 adf.R=1.30 H -10.70831961931093 6.83396789508317 6.52948576766261 adf.R=1.30 H -11.46891434882835 7.58618317693892 4.2758824741986 adf.R=1.30 H -9.808239438976459 7.82303828327586 2.42992181325377 adf.R=1.30 H -7.41565637694456 7.33316431242365 2.83664976272274 adf.R=1.30 H -5.97202456385311 5.46334591593652 3.2631178762397 adf.R=1.30 C -6.27101550539823 6.47848991582177 5.15056195481039 adf.R=2.00 C -5.64118663038964 6.85741580261657 6.34848603633435 adf.R=2.00 C -4.29924534606296 6.56928784446389 6.57580362025052 adf.R=2.00 C -3.52852629808778 5.88558393526737 5.61785507718972 adf.R=2.00 C -4.16172452720437 5.50893599559518 4.4193862640594 adf.R=2.00 C -5.50250680633125 5.80091103352474 4.18908766970452 adf.R=2.00 H -6.20212815336618 7.41898114807576 7.09808564173189 adf.R=1.30 H -3.8299816384444 6.91104611399229 7.50002421485927 adf.R=1.30 H -2.41355891180314 5.11646569916652 7.95714135485723 adf.R=1.30 H -3.60479389575172 4.94831406875106 3.66705881498872 adf.R=1.30 C -2.11506610555094 5.54853029821421 5.86704938563338 adf.R=2.00 C -1.17471593754173 5.55535406966936 4.82582035387766 adf.R=2.00 C 0.14870652795615 5.168337624516 5.02848288837224 adf.R=2.00 C 0.54777753937149 4.74781486454642 6.31709076295913 adf.R=2.00 C -0.37301055470828 4.7570267165563 7.39023996766833 adf.R=2.00 C -1.68467990728856 5.15948584989869 7.14600856656273 adf.R=2.00 H -1.48643700977053 5.88396324784096 3.83287873251163 adf.R=1.30 C 1.13837677399276 5.15776532400376 3.87690102627642 adf.R=2.00 N 0.13397692452466 1.75337038777835 5.53649919922105 adf.R=1.83 C 0.04380497441497 4.24801373776614 8.759000468239799 adf.R=2.00 C 0.82331459129268 4.01442787704661 2.89809497989246 adf.R=2.00 H 2.13403985377257 4.95517110815596 4.30362488461872 adf.R=1.30 C 1.19630628507642 6.51272939861277 3.15597158111415 adf.R=2.00 H 1.14455747695809 4.27897606107186 8.802958428080069 adf.R=1.30 C -0.370074237419 2.77506716873839 8.923748470201449 adf.R=2.00 C -0.49860896561877 5.11167773812466 9.905430061615769 adf.R=2.00 H -0.24602424995065 6.17286630267134 9.75500685904856 adf.R=1.30 H -0.06641895853441999 4.78190157296619 10.86313224414233 adf.R=1.30 H -1.59380999568704 5.03070412630157 9.992147517933651 adf.R=1.30 H -1.46429482769244 2.6707820706906 8.83513311298544 adf.R=1.30 H -0.05853218232189 2.39043640106835 9.90780403467191 adf.R=1.30 H 0.09616181792441 2.15130722358358 8.148782228001981 adf.R=1.30 H 1.9987124035899 6.50844580679049 2.40141267030295 adf.R=1.30 H 1.39088984024168 7.32971929774131 3.86796250762799 adf.R=1.30 H 0.24957192144536 6.73331560370212 2.63730805607361 adf.R=1.30 H 1.55116353670992 3.99970209649689 2.07153034018327 adf.R=1.30 End BondOrders 1 104 1.0 2 104 1.0 3 4 1.5 3 97 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101 1.0 97 98 1.5 98 99 1.5 98 103 1.0 101 104 1.0 101 105 1.0 101 106 1.0 103 107 1.0 103 108 1.0 103 109 1.0 104 119 1.0 106 116 1.0 106 117 1.0 106 118 1.0 108 113 1.0 108 114 1.0 108 115 1.0 109 110 1.0 109 111 1.0 109 112 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=Methanol cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 825.408322 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2.00 2.00 2.00 2.00 2.00 76 81 87 89 88 90 91 92 74 72 107 104 95 96 100 82 83 99 97 71 98 70 62 112 108 105 66 103 C C C C C C C C C C C C C C C C C C C C C C N C C C C C -21.497 2.00 12 A 5.00 4.90 3.62 3.57 3.32 3.29 3.21 3.21 2.94 2.89 2.86 2.81 2.79 2.59 2.49 2.49 2.35 2.35 2.28 2.27 2.21 2.12 2.11 2.11 2.09 1.87 1.86 1.86 1.80 1.80 1.78 1.74 1.72 1.41 1.36 1.36 1.35 1.31 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 109 111 71 70 108 112 106 102 101 110 105 98 103 64 97 99 84 85 74 72 69 86 83 82 92 66 90 91 100 96 104 107 65 81 88 89 113 114 76 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -21.408 2.00 13 A 5.36 5.28 4.78 4.75 3.82 3.74 3.68 3.57 3.54 3.33 3.07 3.07 2.85 2.79 2.46 2.39 2.26 2.24 2.24 2.20 2.11 2.10 1.95 1.95 1.75 1.73 1.64 1.52 1.51 1.49 1.46 1.41 1.41 1.23 1.23 1.14 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 71 70 74 72 109 111 76 108 112 86 84 85 107 62 101 66 92 106 102 61 83 82 90 91 69 64 98 75 105 103 73 97 99 88 89 110 113 114 C C C C C C C C C C C C C N C C C C C N C C C C C C C C C C C C C C C C C C -20.441 2.00 14 A 18.44 18.34 12.93 12.93 4.75 4.72 4.42 4.37 4.28 4.18 -2.21 2.06 2.06 1.53 1.51 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 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 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 73 75 71 70 78 80 77 79 72 74 69 114 113 109 111 C C C C C C C C C C C C C C C -20.435 2.00 15 A 18.77 18.19 13.08 12.77 5.03 4.87 4.54 4.46 4.38 4.25 2.31 -2.29 2.25 1.52 1.50 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 P:z S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 113 114 109 111 115 117 112 116 118 108 75 110 73 71 70 C C C C C C C C C C C C C C C -20.334 2.00 16 A 8.57 8.41 7.76 6.40 5.92 5.46 3.64 3.27 2.90 2.88 2.73 2.40 2.40 2.29 2.22 1.96 1.93 1.90 1.89 1.86 1.86 1.83 1.76 1.66 1.52 1.36 1.36 1.30 1.30 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 107 101 104 76 86 81 65 98 64 114 110 95 113 92 66 69 102 73 106 99 97 111 75 87 109 85 84 90 91 70 71 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -20.242 2.00 17 A 8.70 8.55 6.74 6.29 6.17 4.53 3.82 3.76 3.72 3.05 2.81 2.72 2.61 2.24 2.15 2.13 2.04 2.04 1.72 1.68 1.67 1.58 1.49 1.48 1.45 1.38 1.21 1.18 1.18 1.12 1.06 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 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 86 81 76 101 104 107 73 75 92 87 114 98 113 95 70 71 90 91 111 85 84 109 99 97 66 69 102 78 106 80 82 83 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -19.600 2.00 18 A 17.34 7.47 6.21 3.56 3.45 2.92 2.87 2.87 2.84 2.70 2.57 2.55 2.50 2.46 2.44 2.24 2.09 1.98 1.85 1.74 1.61 1.47 1.41 1.38 -1.23 1.21 1.17 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 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 P:x S S S P:x S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -18.911 -14.091 -5.593 -6.661 -6.661 -14.091 11.972 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 0.67 1.00 1.00 2.00 0.00 2.00 2.00 2.00 2.00 94 95 98 93 101 113 107 114 103 65 104 105 97 99 108 112 87 36 63 92 93 37 35 64 93 117 115 66 116 C C C C C C C C C C C C C C C C C H N C C H H C C C C C C -19.574 2.00 19 A 9.24 8.45 8.36 7.64 4.48 3.90 3.60 3.56 3.20 3.19 3.16 3.14 3.14 3.08 3.02 3.01 2.62 2.41 1.58 1.54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 87 75 73 92 76 86 78 80 77 72 79 83 82 74 90 91 81 94 113 114 C C C C C C C C C C C C C C C C C C C C -19.548 2.00 20 A 14.80 8.70 8.66 6.06 3.79 3.70 3.69 3.62 2.90 2.88 2.71 2.57 1.92 1.88 1.66 1.66 1.65 1.63 1.58 1.39 1.25 1.21 1.10 1.08 1.06 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 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 S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -14.091 -18.911 -18.911 -14.091 -18.911 -6.661 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 94 114 113 65 115 118 117 116 110 93 64 66 75 73 93 37 36 69 63 61 95 62 35 68 67 98 C C C C C C C C C C C C C C C H H C N N C N H C C C -19.529 2.00 21 A 26.83 9.83 5.21 4.08 4.06 3.13 2.84 2.74 2.69 2.61 2.33 2.26 1.99 1.99 1.97 1.93 1.79 1.76 1.74 1.63 -1.55 1.39 1.23 1.05 1.05 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 S S S S S S S P:x S S S S S S S S S S S S P:x S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -18.911 -5.593 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -18.911 -18.911 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 1.00 2.00 0.67 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 94 65 93 66 64 36 63 93 37 69 75 73 110 95 35 62 61 67 68 98 93 107 112 108 80 79 77 78 C C C C C H N C H C C C C C H N N C C C C C C C C C C C -19.107 2.00 22 A 13.67 13.55 12.45 12.43 10.37 10.25 8.56 8.43 2.32 2.27 1.81 1.76 -1.66 1.40 -1.39 1.38 -1.34 1.27 1.07 -1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 S S S S S S S S P:z P:z S S P:z S P:z S P:z S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 11.972 -6.661 11.972 -6.661 11.972 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 102 106 105 103 100 96 97 99 95 101 43 44 101 42 95 38 104 45 47 98 C C C C C C C C C C H H C H C H C H H C -19.094 2.00 23 A 13.04 13.00 11.71 11.68 11.02 10.98 9.14 9.10 2.37 2.30 -1.72 1.72 1.71 1.46 1.46 -1.39 -1.39 1.19 1.19 -1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 S S S S S S S S P:z P:z P:z S S S S P:z P:z S S P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 11.972 -6.661 -6.661 -6.661 -6.661 11.972 11.972 -6.661 -6.661 11.972 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 85 84 83 82 88 89 91 90 86 87 86 30 29 31 32 81 87 27 28 92 34 33 C C C C C C C C C C C H H H H C C H H C H H -18.980 2.00 24 A 7.16 7.09 6.70 5.98 5.60 5.15 3.16 3.00 2.89 2.83 2.74 2.73 1.69 1.64 1.60 1.60 1.59 1.51 1.31 1.28 1.22 1.21 1.13 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 S S S S S S S S S S S S P:x S S P:y S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 69 110 66 64 68 67 95 87 98 107 92 76 61 75 113 62 73 114 79 77 118 116 115 80 C C C C C C C C C C C C N C C N C C C C C C C C -18.919 2.00 25 A 13.81 13.76 13.38 13.34 10.36 10.30 8.83 8.79 1.65 1.65 -1.56 -1.18 1.15 1.10 1.09 -1.02 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 S S S S S S S S S S P:z P:z S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 11.972 11.972 -6.661 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 99 97 96 100 105 103 102 106 41 39 98 95 45 38 42 104 C C C C C C C C H H C C H H H C -18.907 2.00 26 A 13.18 13.14 12.69 12.66 10.91 10.89 9.51 9.48 1.58 1.58 -1.36 1.22 1.21 -1.19 1.04 1.02 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 S S S S S S S S S S P:z S S P:z P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 11.972 -6.661 -6.661 11.972 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 1.00 1.00 91 90 88 89 82 83 84 85 34 33 92 27 28 81 81 31 32 C C C C C C C C H H C H H C C H H -18.625 2.00 27 A 6.30 5.50 5.42 5.18 4.70 4.49 3.51 2.59 2.55 2.28 2.26 2.20 2.18 2.15 1.99 1.90 1.88 1.82 1.75 1.61 1.54 1.52 1.46 1.43 1.27 1.25 1.24 1.24 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 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 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S S S S S S S S S P:z 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 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.00 108 112 74 72 111 109 70 71 117 115 116 78 80 118 79 77 113 114 75 73 107 107 C C C C C C C C C C C C C C C C C C C C C C -17.780 2.00 31 A 9.56 8.16 4.89 4.23 3.82 3.48 2.99 2.95 2.91 2.64 2.54 2.28 2.22 1.86 1.78 1.78 1.75 1.70 1.64 1.53 1.52 1.39 1.37 1.29 1.29 1.26 1.24 1.23 1.21 1.17 1.16 1.13 1.11 1.10 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:x S S P:y S S S S S S S S S P:y S S S S S S S S S S S S S P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -5.593 -14.091 -14.091 -5.593 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -6.661 -14.091 -14.091 -14.091 -14.091 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2.43 2.41 2.40 2.33 2.15 2.06 1.95 1.79 1.65 1.59 1.29 1.22 -1.20 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S P:x S S S S P:y S S S S S S S S S P:x S -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -14.091 -6.661 -5.593 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 -6.661 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 77 78 116 115 79 73 80 17 118 19 113 15 16 18 117 20 2 58 60 57 73 59 C C C C C C C H C H C H H H C H H H H H C H -16.968 2.00 35 A 14.24 13.13 11.56 11.09 4.53 3.28 2.95 2.94 2.71 2.31 2.27 2.18 1.97 1.93 1.70 1.69 1.65 1.60 1.58 1.47 1.36 1.34 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 S S S S P:x S P:y S S S S S S S S S S S S S P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 80 79 117 118 78 77 75 115 114 23 25 24 116 51 22 26 56 21 55 52 54 53 73 C C C C C C C C C H H H C H H H H H H H H H C -16.920 2.00 36 A 15.76 14.52 7.63 6.55 6.55 5.75 4.66 4.10 3.54 2.72 2.07 1.97 1.96 1.74 1.49 1.33 1.33 1.32 1.15 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S P:y S S S S P:x S S S S P:y S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.00 116 115 77 78 118 117 79 113 80 58 57 59 73 1 2 17 60 114 51 113 C C C C C C C C C H H H C H H H H C H C -16.906 2.00 37 A 12.59 12.13 10.45 9.05 6.92 5.34 4.85 3.85 2.82 2.15 2.03 1.61 1.60 1.60 1.56 1.52 1.28 1.22 1.19 1.18 1.16 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 S S S S S S S S P:y S P:x P:y S S S S S S S S P:x S S -14.091 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0.67 2.00 2.00 1.00 1.00 2.00 107 112 106 111 109 104 108 103 110 101 117 102 105 115 95 113 46 111 97 116 48 114 105 99 74 43 45 114 C C C C C C C C C C C C C C C C H C C C H C C C C H H C -16.010 2.00 41 A 4.96 4.73 4.62 4.30 4.28 4.11 3.56 3.54 3.43 3.36 3.02 2.97 2.79 2.65 1.91 1.73 1.55 1.53 1.37 1.27 1.21 1.13 1.10 1.06 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 S P:z P:z S S S S P:z S S P:z S S S P:z P:z S S P:y S S S S P:y S P:y -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -5.593 -6.661 -14.091 -6.661 -6.661 -5.593 -14.091 -5.593 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 1.00 0.67 1.00 2.00 1.00 1.00 0.67 2.00 0.67 72 76 81 84 70 71 74 86 78 83 69 85 80 82 73 87 91 11 70 13 90 28 29 82 73 71 C C C C C C C C C C C C C C C C C H C H C H H C C C -15.646 2.00 42 A 5.98 5.94 5.65 4.26 3.90 3.84 3.64 3.57 3.35 3.23 3.20 2.02 1.57 1.54 1.52 1.51 1.48 1.44 1.41 1.41 1.40 1.34 1.31 1.30 1.18 1.16 1.14 1.12 1.11 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S S S P:z S S P:z S S P:z P:x S S S P:x S S S P:x S P:x S S S S P:x P:x P:z S -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -6.661 -5.593 -6.661 -14.091 -6.661 -5.593 -14.091 -5.593 -6.661 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 2.00 1.00 0.67 1.00 2.00 1.00 0.67 2.00 0.67 1.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 95 99 97 96 100 101 112 108 98 105 103 110 96 117 111 41 100 39 102 38 111 109 109 42 115 106 114 106 102 113 113 C C C C C C C C C C C C C C C H C H C H C C C H C C C C C C C -15.633 2.00 43 A 5.96 5.76 5.72 4.27 4.02 3.88 3.65 3.59 3.15 3.14 3.12 1.83 1.79 1.70 1.52 1.48 1.48 1.47 1.42 1.41 1.33 1.33 1.32 1.30 1.28 1.17 1.15 1.14 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S P:z S S S S P:z P:z S P:y S S S S P:y S S S P:y S P:y P:z S P:y S S -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -6.661 -14.091 -14.091 -6.661 -5.593 -6.661 -6.661 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67 1.00 2.00 2.00 1.00 0.67 1.00 1.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 2.00 2.00 90 91 87 89 88 86 72 74 83 82 92 69 78 88 33 80 70 34 71 32 31 71 70 85 89 73 84 84 73 75 C C C C C C C C C C C C C C H C C H C H H C C C C C C C C C -15.401 2.00 44 A 3.61 3.34 3.24 3.23 3.19 3.00 2.62 2.53 2.46 2.37 2.05 1.94 1.89 1.85 1.67 1.53 1.42 1.26 1.22 1.16 1.14 1.13 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 P:x S S S S S P:y S S S S S S S S S S P:x S S S S S -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 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4.41 2.73 1.92 1.88 1.78 1.75 1.73 1.70 1.69 1.68 1.65 1.63 1.58 1.56 1.53 1.52 1.35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:z P:z P:z P:z S S P:x P:x P:x P:y S S P:x S S S S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 96 100 106 102 99 97 105 103 98 104 95 101 41 39 99 103 105 101 47 38 97 42 44 43 45 104 C C C C C C C C C C C C H H C C C C H H C H H H H C -15.031 2.00 47 A 6.91 6.91 6.82 6.76 5.80 5.62 5.60 5.46 5.02 4.53 2.48 2.19 1.84 1.83 1.77 1.68 1.68 1.62 1.61 1.61 1.59 1.57 1.56 1.43 1.25 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:z P:z P:z P:z S P:y S P:y S P:y S S S S S P:y P:x P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 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116 118 117 97 103 115 99 105 92 104 96 97 111 96 102 86 C C C C C C C C C C C C C C C C C C C C C C C C C -14.794 2.00 49 A 3.53 2.95 2.91 2.81 2.28 2.00 1.85 1.72 1.68 1.60 1.58 1.58 1.54 1.54 1.51 1.50 1.49 1.47 1.47 1.40 1.36 1.34 1.18 1.17 1.15 1.09 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:z S S S S S S S S S S S S P:z S P:y P:z P:z P:z P:z P:y P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 87 73 75 92 86 95 89 80 78 98 91 90 83 82 81 114 77 113 79 84 101 88 90 88 100 71 91 73 C C C C C C C C C C C C C C C C C C C C C C C C C C C C -14.524 2.00 50 A 3.30 3.27 2.38 2.19 2.05 1.97 1.95 1.70 1.66 1.59 1.58 1.48 1.42 1.33 1.28 1.27 1.27 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1 1 1 1 P:z P:z P:z S P:z S S S S S S P:z S P:y P:z P:z P:x S P:x P:y P:y S S P:z S S S P:x S S S S S P:y -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -7.381 -5.593 -5.593 -7.381 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 0.67 0.67 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 0.67 83 105 82 76 84 107 114 81 73 75 113 103 104 62 102 85 61 86 104 69 81 65 101 106 84 85 106 110 102 29 30 43 44 70 C C C C C C C C C C C C C N C C N C C C C C C C C C C C C H H H H C -13.991 2.00 52 A 4.18 4.10 3.07 2.91 2.61 1.86 1.86 1.84 1.80 1.76 1.76 1.63 1.56 1.53 1.52 1.48 1.48 1.44 1.43 1.43 1.36 1.29 1.28 1.23 1.21 1.19 1.18 1.15 1.12 1.11 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 1 1 1 1 S S S S P:y S S S S P:y P:x P:x P:z P:x P:y 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4 83 29 30 91 88 76 C C C C C C C C H H H H C C C H H C H C H H C C C -13.411 2.00 56 A 5.20 4.86 4.09 4.01 3.06 3.04 2.54 2.51 2.45 2.29 2.20 1.95 1.94 1.77 1.72 1.67 1.62 1.58 1.37 1.31 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 S S S S S S S P:z S P:z P:y P:z P:y P:x P:x S S P:z S S S S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 2.00 2.00 0.67 75 73 113 114 70 71 109 76 111 107 74 69 72 112 108 14 12 110 50 49 77 79 73 C C C C C C C C C C C C C C C H H C H H C C C -13.389 2.00 57 A 5.03 4.93 4.09 4.07 2.99 2.98 2.83 2.41 2.40 2.25 2.12 2.06 1.83 1.83 1.63 1.57 1.54 1.45 1.33 1.28 1.11 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:z S S P:x P:x P:z P:z P:y P:y S S P:z S S P:x P:y S S -14.091 -14.091 -14.091 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:z P:z P:x P:y P:z P:x P:x P:x P:z S S S S P:y P:y P:y S P:x S S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 2.00 1.00 0.67 64 66 107 76 65 108 72 61 62 112 65 98 104 74 46 48 11 13 92 81 68 40 67 64 4 113 C C C C C C C N N C C C C C H H H H C C C H C C H C -12.673 2.00 60 A 4.14 4.05 3.39 3.18 3.17 3.16 2.62 2.52 1.24 1.24 1.21 1.15 1.09 1.08 1.07 1.07 1.05 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 P:x P:y P:x P:x P:y P:y S S P:z P:z P:z P:z P:z P:x P:y P:y P:z S S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 107 76 98 104 81 92 40 4 108 72 74 99 82 100 90 89 91 38 42 97 C C C C C C H H C C C C C C C C C H H C -12.484 2.00 61 A 3.85 3.57 3.12 2.72 2.29 2.06 1.88 1.85 1.81 1.77 1.70 1.64 1.58 1.54 1.52 1.38 1.33 1.32 1.32 1.29 1.23 1.20 1.17 1.16 1.15 1.13 1.06 1.05 1.05 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:x P:y P:x P:x P:y P:z P:x P:x P:z P:x P:z P:x P:x P:y P:z P:z P:y P:x P:z P:z P:x P:x P:y S P:x P:y P:y P:z -5.593 -5.593 -7.381 -7.381 -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 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 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 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 110 64 61 62 111 66 69 108 65 107 113 102 70 62 69 61 67 92 66 76 75 114 111 109 107 110 81 4 103 85 68 104 C C N N C C C C C C C C C N C N C C C C C C C C C C C H C C C C -12.457 2.00 62 A 3.31 3.05 2.83 2.78 2.63 2.31 2.15 1.99 1.70 1.66 1.61 1.61 1.58 1.49 1.48 1.38 1.36 1.35 1.34 1.32 1.30 1.22 1.20 1.19 1.14 1.13 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 P:x P:z P:y P:z P:z P:z P:z P:x P:y P:x P:x P:y P:z P:x P:y P:y P:y P:x P:y P:y P:y P:x P:y P:x P:z P:y S P:z -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 61 110 66 62 69 109 107 64 110 114 111 71 64 106 72 65 84 98 68 69 73 65 62 105 76 76 40 112 N C C N C C C C C C C C C C C C C C C C C C N C C C H C -12.414 2.00 63 A 6.07 4.62 4.06 3.70 3.47 2.58 2.49 2.47 2.38 2.35 2.11 1.98 1.58 1.54 1.52 1.50 1.46 1.45 1.40 1.25 1.12 1.11 1.11 1.08 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:z P:z P:x P:y P:y P:z P:z P:y P:z P:x P:z P:y P:z P:z P:z P:x P:z P:y P:x P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 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 69 110 71 76 70 107 111 75 72 109 62 73 81 114 71 70 61 74 86 108 79 84 113 112 111 85 C C C C C C C C C C N C C C C C N C C C C C C C C C -12.280 2.00 64 A 8.89 8.25 6.24 5.79 4.31 3.19 3.18 3.10 3.07 2.03 1.78 1.66 1.63 1.59 1.59 1.54 1.47 1.26 1.25 1.10 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:y P:y P:x P:x S S S P:y S P:x S P:y S P:y S S S -5.593 -7.381 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -7.381 -4.834 11.972 -6.661 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C C H H H H C C C C -11.958 2.00 66 A 5.72 3.90 3.87 3.52 3.52 3.52 3.03 3.00 2.94 2.89 2.86 2.58 2.55 2.54 2.52 2.40 2.40 2.30 2.26 2.09 2.08 2.03 2.00 1.58 1.37 1.30 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S P:y S S P:y P:y P:y S S S S S S S S P:y P:y -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 4 32 31 92 27 28 91 90 89 88 86 92 83 82 76 87 86 85 84 30 29 34 33 81 87 89 73 H H H C H H C C C C C C C C C C C C C H H H H C C C C -11.902 2.00 67 A 5.86 5.24 5.18 4.89 4.63 4.18 3.83 3.59 3.52 3.21 3.00 2.48 2.39 2.07 1.63 1.54 1.44 1.36 1.36 1.23 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:x P:x P:x P:z P:x P:x P:x P:y P:x P:x P:z P:z P:z P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 95 99 101 98 103 96 105 97 104 106 102 100 104 113 114 100 105 97 102 107 94 C C C C C C C C C C C C C C C C C C C C C -11.875 2.00 68 A 6.09 5.64 5.36 4.87 4.68 4.37 4.20 3.63 3.52 2.97 2.69 2.36 2.32 1.72 1.52 1.51 1.43 1.36 1.31 1.21 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:y P:z P:y P:y P:y P:y P:y P:y P:y P:z P:z P:x P:z P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 87 91 86 92 88 82 81 83 90 85 84 89 73 75 89 84 81 90 83 89 90 C C C C C C C C C C C C C C C C C C C C C -11.659 2.00 69 A 16.30 8.31 5.35 4.85 4.78 4.67 3.82 3.52 3.50 3.04 2.83 2.58 2.05 1.77 1.60 1.42 1.42 1.41 1.39 1.31 1.16 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 P:x P:x S P:y P:y S P:x P:y P:y P:x P:y P:x D:x2-y2 S P:x S P:z P:z P:x P:x S S -7.381 -5.593 -18.911 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.278 -6.661 11.972 -14.091 -5.593 -7.381 -0.001 -7.381 -14.091 -18.911 1.00 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 2.00 1.00 0.00 2.00 0.67 1.00 0.00 1.00 2.00 2.00 63 94 63 67 93 36 68 64 94 93 61 66 119 6 93 64 94 63 119 62 66 61 N C N C C H C C C C N C Cu H C C C N Cu N C N -11.591 2.00 70 A 16.78 10.97 5.62 4.92 3.26 3.20 3.03 2.43 2.31 2.05 1.52 1.33 1.32 1.31 1.27 1.24 1.19 1.15 1.14 1.07 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y S P:z P:y P:z P:y P:y P:x S P:y P:y S P:x P:y P:y S D:x2-y2 P:y S P:x S P:y -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -7.381 -7.381 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 10.544 -5.278 -5.593 -18.911 -5.593 -18.911 -5.593 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.00 2.00 0.67 2.00 0.67 2.00 0.67 94 35 94 93 93 63 61 63 36 67 64 6 62 110 107 35 119 108 63 93 61 111 C H C C C N N N H C C H N C C H Cu C N C N C -11.536 2.00 71 A 30.86 15.69 12.72 8.12 7.16 6.62 2.88 2.31 2.23 1.84 1.60 1.25 1 1 1 1 1 1 1 1 2 1 1 2 P:z S P:z P:y P:z S P:y P:x S P:x P:y S -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 10.544 -5.593 -7.381 10.544 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.00 0.67 1.00 0.00 94 37 93 94 63 36 93 94 37 93 63 36 C H C C N H C C H C N H -11.454 2.00 72 A 8.00 4.79 4.29 4.28 3.10 2.96 2.56 2.13 2.00 1.99 1.57 1.56 1.53 1.52 1.50 1.46 1.45 1.42 1.27 1.27 1.13 1.13 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x P:y P:x P:x S S P:y S P:y S P:y S P:y S S P:x P:z P:x S P:y P:x P:y D:x2-y2 -5.593 -6.661 -7.381 -7.381 -5.593 -7.381 -6.661 -18.911 -5.593 -6.661 -5.593 -18.911 -5.593 -6.661 -5.593 -6.661 -18.911 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.278 0.67 1.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67 1.00 0.67 2.00 0.67 1.00 0.67 1.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 94 35 62 61 68 63 10 62 67 6 64 61 93 11 66 13 63 69 94 67 36 68 66 74 119 C H N N C N H N C H C N C H C H N C C C H C C C Cu -11.290 2.00 73 A 5.04 4.93 4.85 3.88 3.67 3.59 3.55 3.54 3.31 3.24 3.19 2.69 2.56 2.54 2.07 2.02 1.65 1.53 1.37 1.32 1.27 1.19 1.10 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x P:y P:y P:z P:z P:y P:y P:z P:y P:z P:y P:z P:y P:z P:z P:z P:z P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 88 91 92 87 86 85 89 87 81 90 82 89 84 90 73 86 83 83 91 84 88 78 81 87 C C C C C C C C C C C C C C C C C C C C C C C C -11.278 2.00 74 A 5.22 4.77 4.76 4.36 4.31 4.19 3.50 3.31 3.20 3.11 2.93 2.90 2.78 2.30 2.12 2.09 2.03 1.62 1.47 1.28 1.19 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:z P:x P:x P:z P:y P:x P:x P:z P:z P:x P:z P:x P:z P:z P:y P:x P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 98 96 99 101 95 106 100 104 95 103 97 97 100 102 105 105 102 101 104 114 94 113 99 C C C C C C C C C C C C C C C C C C C C C C C -11.236 2.00 75 A 2.21 1.94 1.84 1.78 1.76 1.76 1.68 1.65 1.64 1.63 1.53 1.41 1.40 1.31 1.29 1.26 1.26 1.23 1.12 1.08 1.07 1.04 1.04 1.03 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 P:y S S S S P:x S S S S P:x S P:y S S S P:z P:z P:x S S S P:z S S P:y -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -14.091 -6.661 -5.593 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 2.00 1.00 0.67 75 46 11 48 47 114 45 39 13 41 113 33 73 34 44 43 72 108 101 42 38 27 103 95 28 80 C H H H H C H H H H C H C H H H C C C H H H C C H C -11.189 2.00 76 A 3.89 3.82 2.87 2.84 2.45 2.12 2.12 2.10 2.09 1.96 1.85 1.64 1.63 1.61 1.58 1.53 1.49 1.41 1.34 1.28 1.15 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 S S S S P:z S S S P:y P:z P:z S S S P:y P:z P:y P:z P:z P:z S P:y P:z P:x P:z P:y P:y -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 33 34 39 41 91 87 31 32 73 90 99 42 38 95 92 89 90 75 88 97 76 78 96 97 100 83 75 H H H H C C H H C C C H H C C C C C C C C C C C C C C -11.168 2.00 77 A 2.95 2.25 2.12 2.11 1.95 1.75 1.71 1.68 1.68 1.64 1.53 1.50 1.39 1.37 1.34 1.33 1.23 1.17 1.17 1.14 1.09 1.09 1.03 1.02 1.02 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S S P:z S P:x P:x S P:z S S P:z P:y P:z P:x P:z P:x P:z P:x P:x S S S P:y P:x P:z S -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -5.593 -5.593 -5.593 -14.091 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 2.00 1.00 0.67 0.67 0.67 2.00 98 99 41 39 114 43 102 95 44 106 29 30 97 92 113 109 85 101 96 97 104 107 95 42 70 106 117 104 C C H H C H C C H C H H C C C C C C C C C C C H C C C C -11.062 2.00 78 A 4.43 4.34 4.11 4.04 2.91 2.83 2.57 2.54 2.16 1.94 1.93 1.93 1.58 1.47 1.47 1.37 1.32 1.22 1.16 1.13 1.13 1.13 1.12 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z P:z P:z S P:y P:y S P:y P:y P:y S S P:z P:y S S S S P:y P:y -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 0.67 29 30 27 28 85 82 83 84 81 75 73 86 86 81 78 34 33 75 80 82 85 83 84 118 79 H H H H C C C C C C C C C C C H H C C C C C C C C -11.025 2.00 79 A 2.83 2.76 2.67 2.57 2.14 2.05 2.02 2.00 1.96 1.83 1.78 1.76 1.74 1.63 1.58 1.52 1.46 1.37 1.23 1.20 1.19 1.16 1.11 1.10 1.10 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S P:z S P:z S S P:x P:y P:x P:x P:y P:x P:x P:z P:z S S S S P:y P:z S S P:z -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -14.091 -5.593 -5.593 -14.091 -6.661 -5.593 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 2.00 0.67 0.67 2.00 1.00 0.67 114 43 73 45 103 48 106 47 44 77 70 78 113 75 118 117 108 114 19 55 17 104 79 117 101 11 72 C H C H C H C H H C C C C C C C C C H H H C C C C H C -11.006 2.00 80 A 6.10 3.94 3.71 3.69 3.19 2.98 2.87 2.56 2.27 2.10 2.07 2.00 1.71 1.57 1.47 1.44 1.40 1.39 1.37 1.24 1.12 1.11 1.07 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y P:z S P:y P:x P:y P:y P:x S S P:x P:y P:z S P:x P:z P:x P:z S P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 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 74 73 75 77 78 80 13 70 79 71 72 113 18 16 115 79 83 46 81 71 71 84 21 85 116 C C C C C C H C C C C C H H C C C H C C C C H C C -10.969 2.00 81 A 5.39 4.27 3.95 3.17 3.06 2.92 2.90 2.80 2.45 2.41 2.35 2.30 2.11 2.10 1.81 1.81 1.79 1.63 1.50 1.43 1.41 1.33 1.29 1.27 1.24 1.22 1.11 1.10 1.07 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:x P:x P:x P:z S P:z P:x P:z P:z S P:z P:x P:z P:y P:y S P:y P:z S P:z S S S P:y P:z S P:y -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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 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 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 112 109 114 113 115 108 116 117 46 108 118 113 105 48 102 111 111 118 116 53 104 103 59 94 57 55 1 111 106 60 108 C C C C C C C C H C C C C H C C C C C H C C H C H H H C C H C -10.902 2.00 82 A 5.23 3.87 3.77 3.70 3.32 3.21 3.00 2.95 2.86 2.67 1.98 1.98 1.73 1.52 1.51 1.48 1.32 1.23 1.22 1.16 1.14 1.14 1.14 1.13 1.09 1.07 1.07 1.07 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:x P:z P:x P:x P:z S S S P:z S P:y P:z P:y P:x P:y S S S P:x P:x S P:x S S P:x P:z P:z P:z S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 2.00 1.00 0.67 0.67 0.67 0.67 1.00 79 73 78 77 80 24 19 23 75 17 115 113 118 80 116 2 46 58 98 107 56 75 69 11 95 77 117 114 51 C C C C C H H H C H C C C C C H H H C C H C C H C C C C H -10.855 2.00 83 A 5.12 4.75 3.17 3.12 3.08 2.95 2.57 2.50 2.28 1.95 1.95 1.89 1.81 1.79 1.78 1.58 1.47 1.39 1.39 1.23 1.19 1.16 1.09 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y S S P:z P:y P:y S S P:x P:y P:x P:x P:z P:x P:x P:x S S P:x P:y S P:z -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 114 118 117 115 51 56 113 75 116 58 2 113 73 117 77 73 116 118 78 50 17 68 64 11 72 C C C C H H C C C H H C C C C C C C C H H C C H C -10.768 2.00 84 A 4.35 4.00 2.29 2.20 2.20 1.90 1.85 1.77 1.74 1.72 1.62 1.61 1.51 1.49 1.36 1.28 1.28 1.24 1.22 1.14 1.14 1.13 1.10 1.08 1.07 1.06 1.06 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 P:z P:z S P:z S P:x P:x P:x P:z P:y S P:y P:y S P:z P:x P:x P:y P:y P:y P:x P:y P:x P:y P:y P:y P:x P:z -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 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 1.00 0.67 0.67 96 99 38 102 41 107 98 95 105 92 44 76 87 47 113 79 110 118 86 81 101 69 68 102 105 62 66 73 C C H C H C C C C C H C C H C C C C C C C C C C C N C C -10.759 2.00 85 A 4.90 4.76 4.19 3.79 3.71 3.58 3.37 3.34 3.34 2.88 2.68 2.34 2.07 1.84 1.65 1.60 1.51 1.49 1.18 1.14 1.12 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 P:z P:z P:z S P:z P:z S P:x P:x P:z S S S P:y S S P:z S P:x P:z P:z P:x P:x P:z -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 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 100 106 97 42 103 96 39 97 100 99 43 45 38 118 44 41 102 47 102 114 117 105 106 105 C C C H C C H C C C H H H C H H C H C C C C C C -10.752 2.00 86 A 6.16 5.91 5.14 4.83 4.79 4.34 4.28 4.13 4.00 3.71 3.60 3.33 3.21 3.03 3.03 2.90 2.66 2.45 1.90 1.75 1.65 1.57 1.45 1.40 1.18 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:y S P:y P:z S S S P:z S S S S P:z P:y P:x P:y P:y P:y P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 88 85 91 89 82 89 32 90 90 31 33 30 84 34 27 29 28 83 84 83 83 82 85 84 91 88 C C C C C C H C C H H H C H H H H C C C C C C C C C -10.704 2.00 87 A 5.52 3.28 3.17 3.07 2.91 2.68 2.49 2.37 2.13 2.08 1.86 1.80 1.61 1.59 1.51 1.49 1.38 1.36 1.36 1.32 1.26 1.25 1.21 1.21 1.16 1.15 1.11 1.11 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 P:x S P:z P:x P:y P:x P:z S S P:y P:x S P:z P:z P:z P:z S P:z P:z S P:y S P:z P:z S P:y P:y P:z P:x -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 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 0.67 0.67 0.67 79 23 68 80 115 75 77 24 2 75 78 58 116 67 71 113 17 74 69 9 79 19 66 110 8 116 80 73 113 C H C C C C C H H C C H C C C C H C C H C H C C H C C C C -10.605 2.00 88 A 5.10 4.25 3.93 3.59 3.51 3.42 3.41 3.29 3.24 3.15 3.07 3.04 2.89 2.55 2.46 2.40 2.39 2.16 2.13 2.05 1.90 1.90 1.86 1.85 1.68 1.39 1.37 1.35 1.33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y P:x S S P:x P:z S S P:z P:z S S S P:x S P:x P:y P:y P:z P:y P:x P:x P:y P:z P:z -5.593 -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 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 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 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 99 96 103 102 105 97 45 47 100 97 41 39 106 100 38 42 43 103 44 106 96 103 105 106 105 102 99 67 102 C C C C C C H H C C H H C C H H H C H C C C C C C C C C C -10.595 2.00 89 A 4.55 4.23 3.64 3.43 3.33 3.27 3.14 3.13 3.10 2.97 2.88 2.85 2.69 2.60 2.50 2.39 2.24 2.23 2.19 2.09 2.02 1.96 1.88 1.84 1.37 1.10 1.09 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:y P:x S P:x S S S P:z P:z P:x S S S S P:z P:x P:z P:y P:y P:y P:y P:x P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 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 82 91 85 90 88 89 84 27 83 28 34 33 83 90 88 30 29 31 32 84 91 89 82 85 83 84 85 68 82 C C C C C C C H C H H H C C C H H H H C C C C C C C C C C -10.578 2.00 90 A 14.38 7.42 6.03 5.73 5.61 4.37 2.55 2.41 2.19 1.68 1.63 1.52 1.51 1.49 1.40 1.35 1.22 1.21 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:z P:z S S P:z P:x S P:x P:x P:z S S P:z P:z -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 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 1.00 1.00 0.67 0.67 67 64 68 5 3 66 65 8 9 61 78 19 77 79 62 24 17 73 80 C C C H H C C H H N C H C C N H H C C -10.572 2.00 91 A 6.22 3.82 3.37 2.74 2.63 2.62 2.59 2.44 2.32 2.28 2.17 2.17 2.07 1.96 1.88 1.77 1.44 1.36 1.27 1.12 1.11 1.09 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:z P:y P:y S S P:z S S S P:y P:z P:z P:z P:y P:y P:x S P:x P:z S P:z P:x P:z P:x P:x -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -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 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 1.00 0.67 0.67 0.67 0.67 0.67 68 118 115 58 8 116 51 2 9 117 66 113 77 114 116 79 56 118 110 23 85 73 82 114 75 C C C H H C H H H C C C C C C C H C C H C C C C C -10.433 2.00 92 A 4.29 3.64 3.55 3.25 3.18 3.13 2.95 2.82 2.74 2.66 2.53 2.39 2.35 2.16 1.75 1.54 1.46 1.45 1.42 1.37 1.27 1.23 1.18 1.17 1.15 1.15 1.11 1.10 1.07 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:z P:x P:z P:x P:z P:z P:x P:y P:y P:x P:y P:y P:z S S S S S P:z P:y S S P:x P:y S P:x S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 113 115 73 109 78 70 116 75 79 77 71 68 67 69 110 80 80 65 5 22 60 57 118 114 26 7 67 111 9 74 15 C C C C C C C C C C C C C C C C C C H H H H C C H H C C H C H -10.344 2.00 93 A 13.58 11.98 6.62 5.91 4.59 4.22 4.09 3.35 1.99 1.59 1.56 1.52 1.46 1.32 1.31 1.30 1.20 1.19 1.14 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 P:z P:z S S S P:z S P:z P:z P:x P:x P:x S P:x P:z P:z S P:y P:z P:x P:y -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 68 67 8 3 9 66 5 64 78 77 68 67 19 79 62 61 56 118 117 117 115 C C H H H C H C C C C C H C N N H C C C C -10.313 2.00 94 A 4.17 3.66 2.86 2.76 2.31 2.28 2.22 2.19 1.94 1.91 1.84 1.74 1.71 1.64 1.55 1.49 1.44 1.43 1.11 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 P:x S P:y P:y P:x P:y P:y P:y P:y S P:x P:x P:y P:x P:y S S P:x P:z P:x S -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 65 7 92 68 98 87 81 86 65 4 95 101 74 67 72 40 10 104 78 73 11 C H C C C C C C C H C C C C C H H C C C H -10.233 2.00 95 A 7.31 6.75 6.32 4.31 2.86 2.49 2.43 2.38 2.31 2.05 1.99 1.94 1.80 1.73 1.62 1.51 1.46 1.36 1.30 1.29 1.26 1.25 1.24 1.10 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:z P:z P:y S P:x P:z P:x P:z S P:z P:z P:y P:y S P:x P:z P:x P:y S P:z P:x S P:x P:y -5.593 -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 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 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 0.67 113 116 115 109 60 73 79 75 78 59 117 77 114 111 57 70 118 71 65 6 80 67 22 108 66 C C C C H C C C C H C C C C H C C C C H C C H C C -10.094 2.00 96 A 7.92 5.77 5.77 4.78 3.85 3.37 3.09 3.06 2.19 2.12 2.06 1.84 1.70 1.67 1.62 1.53 1.53 1.52 1.52 1.40 1.38 1.27 1.19 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 P:y P:z P:z P:z P:y P:z P:x S S S P:z S P:y P:x P:z P:x P:y S S S P:x P:z S P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -7.381 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 114 117 118 115 113 116 117 55 54 52 78 53 117 73 77 118 111 56 57 1 109 63 60 67 C C C C C C C H H H C H C C C C C H H H C N H C -9.986 2.00 97 A 6.34 4.59 3.99 3.82 2.80 2.65 2.37 2.28 2.04 1.71 1.71 1.65 1.64 1.53 1.44 1.41 1.31 1.29 1.25 1.24 1.22 1.14 1.07 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:z P:z S P:y S P:y P:y S S P:x S S P:y P:x P:z P:z S P:z P:x P:x S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 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 78 73 75 77 80 79 20 80 15 70 79 21 26 80 25 19 72 81 75 68 13 70 83 66 24 C C C C C C H C H C C H H C H H C C C C H C C C H -9.961 2.00 98 A 2.48 2.47 2.38 2.11 2.04 2.00 1.95 1.81 1.75 1.70 1.66 1.65 1.57 1.54 1.46 1.43 1.38 1.37 1.36 1.25 1.24 1.24 1.21 1.18 1.15 1.13 1.13 1.12 1.06 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 1 1 1 P:z P:y P:x P:z P:x P:x P:y P:y P:x P:y P:x P:y S S S S P:y P:y S S S P:x P:x P:y P:x P:x P:x P:x P:y P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 79 71 111 118 98 112 74 80 68 67 75 92 40 22 11 48 114 64 4 52 26 117 61 62 101 66 103 95 86 82 105 C C C C C C C C C C C C H H H H C C H H H C N N C C C C C C C -9.751 2.00 99 A 10.47 10.19 5.15 5.12 3.46 2.34 2.18 1.96 1.85 1.56 1.49 1.47 1.40 1.35 1.24 1.12 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S S S S P:y S S P:x P:z S P:y P:y P:y P:y S P:y -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 68 67 6 10 5 9 95 65 8 105 67 3 101 96 100 106 48 98 C C H H H H C C H C C H C C C C H C -9.743 2.00 100 A 5.21 4.99 3.87 3.66 3.29 3.17 3.17 2.82 2.50 2.43 2.27 2.24 2.01 2.00 1.87 1.87 1.84 1.73 1.65 1.49 1.48 1.18 1.15 1.04 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:y P:y P:y P:x P:y P:y P:y P:y P:z P:y S P:y P:y P:z P:z S S P:x P:x P:z P:z S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 95 101 100 67 106 97 103 102 96 68 105 99 104 104 3 98 102 106 101 46 6 105 96 117 103 10 C C C C C C C C C C C C C C H C C C C H H C C C C H -9.720 2.00 101 A 6.42 5.62 4.74 4.23 3.71 3.38 3.24 2.67 2.52 2.49 2.39 2.32 1.94 1.93 1.88 1.67 1.59 1.50 1.50 1.45 1.32 1.26 1.25 1.22 1.08 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 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:x P:x P:z P:y P:z P:x P:z S P:x P:z P:z S P:y P:z S S P:y P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 87 86 89 85 90 88 82 92 83 91 84 78 84 68 81 87 11 83 81 85 18 91 92 8 13 88 80 86 C C C C C C C C C C C C C C C C H C C C H C C H H C C C -9.672 2.00 102 A 15.23 7.56 5.02 2.60 2.38 2.28 2.12 1.97 1.85 1.69 1.62 1.61 1.59 1.54 1.51 1.44 1.34 1.33 1.23 1.22 1.18 1.01 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:y P:x P:x P:y P:y P:y P:x P:z S P:x S P:z S P:z P:x S P:y D:xy P:y P:y -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -14.091 -5.593 -14.091 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -5.278 -7.381 -5.593 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 2.00 0.67 2.00 0.67 1.00 0.67 0.67 1.00 1.00 2.00 1.00 0.67 7 65 65 61 68 67 62 110 62 77 66 69 64 116 16 65 64 59 61 119 63 66 H C C N C C N C N C C C C C H C C H N Cu N C -9.654 2.00 103 A 5.17 3.66 2.91 2.72 2.57 2.55 2.37 2.25 2.18 2.09 1.99 1.88 1.85 1.80 1.76 1.68 1.63 1.62 1.59 1.51 1.48 1.41 1.29 1.29 1.28 1.28 1.26 1.26 1.25 1.22 1.20 1.08 1.07 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S S P:z S P:z P:z P:y P:y P:x P:z S P:x P:x P:x P:z S P:y P:x S P:x S S S P:x S S P:z S S S P:z P:x P:z P:x -5.593 -5.593 -6.661 -6.661 -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 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 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 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 78 74 18 13 72 25 76 80 80 79 117 112 11 115 118 87 108 20 77 85 21 89 54 16 46 90 26 55 107 60 53 48 86 84 117 88 C C H H C H C C C C C C H C C C C H C C H C H H H C H H C H H H C C C C -9.564 2.00 104 A 5.97 5.18 4.54 3.60 3.51 3.44 3.34 3.06 2.74 2.48 2.19 2.16 1.90 1.84 1.81 1.61 1.46 1.39 1.36 1.29 1.29 1.27 1.24 1.17 1.12 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 P:z P:z S S P:x S P:z P:z P:x P:y P:z S S S S P:z S S P:y P:y P:x P:y P:z P:y P:z S P:z P:z P:z -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -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 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 108 112 48 46 117 55 117 107 118 78 74 54 13 53 18 72 60 11 97 95 115 100 76 99 80 25 115 67 101 C C H H C H C C C C C H H H H C H H C C C C C C C H C C C -9.515 2.00 105 A 6.89 5.74 4.37 4.29 3.77 3.00 2.70 2.64 2.60 2.56 2.47 2.29 2.25 2.22 2.09 1.48 1.44 1.38 1.35 1.32 1.28 1.25 1.21 1.18 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:y S P:y P:y P:y P:y P:y P:y P:y P:y P:x P:y P:z P:y P:y P:y S P:x P:y S P:y -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 115 116 1 104 59 107 99 97 100 95 98 112 96 118 108 107 63 102 103 53 105 79 60 106 C C H C H C C C C C C C C C C C N C C H C C H C -9.483 2.00 106 A 5.63 5.19 3.45 3.03 2.82 2.79 2.79 2.75 2.74 2.62 2.52 2.48 2.34 2.28 2.17 2.15 1.91 1.70 1.65 1.55 1.50 1.48 1.34 1.29 1.27 1.18 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:y P:x P:y P:x P:x P:x P:y P:x P:x P:x S S P:x P:x S P:x P:y P:z P:x S P:x P:x P:y P:y -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 79 81 21 78 91 80 74 90 76 77 89 92 87 20 16 88 82 26 84 83 76 85 22 72 83 104 92 C C H C C C C C C C C C C H H C C H C C C C H C C C C -9.412 2.00 107 A 8.28 5.86 3.71 3.60 3.14 3.14 2.93 2.60 2.49 2.31 2.27 2.11 1.96 1.89 1.85 1.83 1.82 1.64 1.44 1.42 1.24 1.21 1.14 1.12 1.10 1.08 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y P:y S S P:y P:y P:y P:y P:x P:y P:y P:x S P:y P:y P:y P:x S P:x P:x P:x P:x P:x P:z P:y -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 1.00 116 115 59 104 98 1 57 96 99 97 100 81 105 95 117 60 103 106 102 92 54 118 88 82 91 83 105 63 C C H C C H H C C C C C C C C H C C C C H C C C C C C N -9.372 2.00 108 A 5.53 5.27 4.28 3.74 3.29 3.04 2.92 2.74 2.41 2.40 2.35 2.18 2.16 2.13 1.96 1.78 1.74 1.70 1.53 1.51 1.40 1.35 1.33 1.22 1.18 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 P:y P:x P:y P:y S S P:x S P:x S P:x P:x S P:x P:z P:x S P:x P:x S P:x P:x P:y P:y P:x S P:x -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 79 116 80 77 21 22 92 26 88 57 81 82 59 83 79 91 15 89 90 16 115 87 81 78 85 25 104 C C C C H H C H C H C C H C C C H C C H C C C C C H C -9.348 2.00 109 A 4.33 3.38 3.31 3.04 2.87 2.78 2.26 2.17 2.17 1.92 1.89 1.80 1.79 1.77 1.70 1.63 1.61 1.48 1.48 1.47 1.43 1.16 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 P:x P:x P:y P:x P:x S S P:x P:x P:x S P:z P:y S S P:x P:x P:x S P:y S S P:x S -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 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 1.00 0.67 1.00 104 115 63 107 98 40 52 106 102 118 60 118 68 10 1 105 103 100 48 81 44 53 99 4 C C N C C H H C C C H C C H H C C C H C H H C H -9.325 2.00 110 A 3.89 3.50 3.31 3.21 3.12 2.47 2.39 2.28 2.06 2.02 1.97 1.88 1.82 1.74 1.61 1.46 1.46 1.41 1.32 1.27 1.24 1.22 1.22 1.20 1.19 1.17 1.13 1.09 1.07 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:z P:y S P:y P:x S P:z P:x S P:y P:y P:y P:y S S P:y P:z S S P:y P:z P:x P:x S P:y S S P:y -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 118 52 81 118 76 4 92 67 53 63 117 15 77 84 85 82 13 54 80 108 6 48 89 112 116 115 30 83 25 26 72 C H C C C H C C H N C H C C C C H H C C H H C C C C H C H H C -9.298 2.00 111 A 9.08 7.10 5.62 4.57 4.36 3.07 2.99 2.57 2.50 2.32 2.18 1.77 1.70 1.60 1.57 1.48 1.17 1.09 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S S P:x S P:x S S P:x P:y S P:x S S S P:y S D:x2-y2 P:z P:y -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -7.381 -7.381 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.278 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 2.00 0.67 0.67 68 67 10 6 117 54 118 5 9 62 61 57 116 46 53 8 65 3 119 67 78 C C H H C H C H H N N H C H H H C H Cu C C -9.256 2.00 112 A 5.96 5.62 4.54 4.35 3.59 2.67 2.48 1.99 1.94 1.81 1.78 1.77 1.63 1.60 1.30 1.26 1.22 1.21 1.21 1.11 1.11 1.04 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 P:x P:y S S P:x S P:x P:y D:x2-y2 P:x P:y S P:x P:x P:z P:x S S S P:y P:y P:x S S -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -7.381 -5.593 -5.278 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -7.381 -5.593 -5.593 -6.661 -6.661 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 67 68 10 6 117 54 62 78 119 115 61 55 104 118 117 107 60 3 46 63 80 112 9 8 C C H H C H N C Cu C N H C C C C H H H N C C H H -9.232 2.00 113 A 10.81 5.52 5.23 3.84 3.65 3.64 3.62 3.29 2.87 2.76 2.71 2.50 2.38 2.23 1.77 1.67 1.52 1.34 1.22 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 P:y S P:y P:z S P:y S P:y S S S S P:z P:z P:z S P:x S P:x P:x P:y -5.593 -6.661 -5.593 -5.593 -6.661 -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 -7.381 0.67 1.00 0.67 0.67 1.00 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 77 15 78 72 16 80 20 79 22 13 11 26 74 79 76 21 118 52 117 115 63 C H C C H C H C H H H H C C C H C H C C N -9.186 2.00 114 A 27.40 8.65 3.78 3.46 3.12 2.24 2.05 1.75 1.64 1.52 1.42 1.34 1.26 1.25 1.24 1.10 1.09 1.03 1.03 1.01 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 S P:z S P:z P:y P:x P:x P:y P:x P:z D:x2-y2 S D:xy P:z P:y -7.381 -5.593 -5.593 -6.661 -6.661 -6.661 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -6.661 -5.278 -5.593 -7.381 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.00 2.00 0.67 1.00 63 93 94 35 36 7 63 57 118 78 65 110 65 116 116 119 52 119 93 62 N C C H H H N H C C C C C C C Cu H Cu C N -9.148 2.00 115 A 31.90 11.53 5.13 4.93 2.56 2.53 2.13 2.09 2.00 1.74 1.50 1.13 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z P:y D:xz P:y P:y P:y P:x S S S -7.381 -5.593 -6.661 -5.593 -5.593 -5.278 -5.593 -5.593 -7.381 -7.381 -6.661 -6.661 -6.661 1.00 0.67 1.00 0.67 0.67 2.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 63 93 37 94 116 119 113 118 63 63 36 35 51 N C H C C Cu C C N N H H H -8.956 2.00 116 A 4.89 4.88 4.55 4.01 3.29 2.80 2.76 2.66 2.34 2.07 2.05 2.00 1.69 1.68 1.62 1.60 1.58 1.55 1.49 1.38 1.37 1.31 1.24 1.15 1.14 1.11 1.10 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:y S P:z P:y P:x P:x P:x P:x P:x P:y S P:x P:x S P:x P:y P:y P:x S S P:z P:x P:z P:x P:y P:z -5.593 -5.593 -6.661 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 77 79 22 63 15 71 69 70 79 76 69 74 93 23 68 62 17 72 65 61 67 7 10 72 86 75 92 70 73 C C H N H C C C C C C C C H C N H C C N C H H C C C C C C -8.896 2.00 117 A 4.51 4.25 4.21 3.19 2.73 2.46 2.43 2.42 2.32 2.28 2.19 2.14 2.02 1.98 1.87 1.49 1.48 1.39 1.34 1.28 1.18 1.14 1.12 1.10 1.08 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 P:z P:y S P:z P:y S P:y P:y S P:y P:y P:y P:z P:x S P:y P:z P:y P:y P:y P:z P:x P:y P:z P:x P:y P:y -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 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 0.67 118 107 52 116 112 57 108 101 51 118 109 63 111 110 58 110 102 111 98 105 108 76 67 106 65 99 103 C C H C C H C C H C C N C C H C C C C C C C C C C C C -8.858 2.00 118 A 5.13 4.70 4.48 4.46 4.38 3.78 3.71 3.57 3.52 3.44 3.34 2.71 2.47 2.47 2.34 2.28 2.00 1.83 1.70 1.67 1.46 1.45 1.39 1.19 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:z S P:z S P:z P:z P:z S P:z S P:z S S S S P:z P:z P:z P:y P:z P:y P:z S P:z P:z -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 98 41 97 38 99 104 95 39 96 42 100 47 44 45 43 105 103 106 103 101 105 102 57 116 112 C H C H C C C H C H C H H H H C C C C C C C H C C -8.846 2.00 119 A 5.16 4.65 4.39 3.96 3.84 3.84 3.77 3.65 3.50 3.49 3.31 2.79 2.78 2.62 2.45 2.43 2.41 2.07 1.78 1.68 1.44 1.39 1.32 1.30 1.26 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S P:z P:z S P:z P:z P:z S P:z S S S P:z P:z P:z P:z P:x P:x S P:x P:x P:z -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 92 34 31 81 33 90 91 32 87 88 89 28 83 27 29 30 82 85 86 84 82 90 15 91 83 74 C H H C H C C H C C C H C H H H C C C C C C H C C C -8.772 2.00 120 A 2.99 2.12 2.07 2.03 2.01 1.99 1.92 1.91 1.89 1.89 1.80 1.79 1.75 1.74 1.71 1.68 1.59 1.53 1.53 1.52 1.46 1.44 1.38 1.36 1.33 1.31 1.30 1.28 1.28 1.26 1.26 1.23 1.21 1.19 1.17 1.14 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:y P:x P:z S P:z P:x S P:y S P:x S P:x P:y P:x S P:y P:x S P:y S P:x P:x S P:y S P:z S P:x P:x S P:x S P:z P:y -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 -6.661 -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 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 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 1.00 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 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 80 25 89 92 100 117 4 78 98 40 88 18 96 19 95 87 99 55 91 76 24 107 60 97 86 33 90 39 115 32 101 77 42 71 2 75 86 C H C C C C H C C H C H C H C C C H C C H C H C C H C H C H C C H C H C C -8.732 2.00 121 A 3.98 3.95 3.87 3.68 3.59 3.22 3.20 3.11 2.20 2.18 2.12 2.08 2.06 1.70 1.59 1.53 1.52 1.51 1.44 1.32 1.32 1.30 1.28 1.27 1.24 1.16 1.15 1.12 1.08 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:x P:x P:x P:x P:y P:y S P:y P:y P:y S P:y P:z P:y P:z P:x P:x S P:x S S S S P:x S P:x P:x P:z -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -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 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 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 0.67 1.00 0.67 0.67 0.67 95 40 101 96 100 98 99 97 87 89 4 88 92 91 39 86 80 90 117 105 86 42 106 33 25 55 32 102 18 76 103 115 C H C C C C C C C C H C C C H C C C C C C H C H H H H C H C C C -8.654 2.00 122 A 4.52 3.19 3.05 3.05 2.84 2.49 2.43 2.15 2.08 1.84 1.76 1.67 1.63 1.51 1.46 1.42 1.27 1.24 1.19 1.15 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:y P:y P:x S P:y P:y P:y P:y P:y S P:x P:y P:y S P:y P:x S S P:x P:y P:x S -5.593 -5.593 -7.381 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -4.834 -5.593 -5.593 -5.593 -6.661 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 86 87 61 62 4 90 88 91 82 89 34 76 83 84 31 92 77 27 119 101 85 68 19 C C N N H C C C C C H C C C H C C H Cu C C C H -8.571 2.00 123 A 4.47 4.06 2.76 2.67 2.66 2.66 2.59 2.40 2.10 1.96 1.85 1.77 1.68 1.62 1.47 1.46 1.30 1.30 1.25 1.20 1.08 1.08 1.04 1.01 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 P:z P:z P:z P:z P:z P:z P:z P:z S P:z S P:z P:z S S P:x S P:z P:z S S S S S S P:x -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 62 61 64 114 117 118 65 66 55 67 8 68 115 3 49 111 52 111 113 18 5 1 56 59 9 101 N N C C C C C C H C H C C H H C H C C H H H H H H C -8.564 2.00 124 A 3.40 2.98 2.58 2.51 2.35 2.05 1.77 1.76 1.73 1.64 1.59 1.56 1.50 1.49 1.49 1.43 1.38 1.36 1.22 1.17 1.14 1.13 1.11 1.11 1.10 1.09 1.05 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:z P:z S P:y P:x P:z S P:z S P:x P:z P:z P:z D:xz S S S P:z P:x P:x S P:x P:x P:y P:z P:x S -7.381 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.278 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 2.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 62 62 68 66 65 2 116 109 115 60 113 9 77 61 67 64 119 14 5 19 116 78 86 56 107 117 113 117 73 26 N N C C C H C C C H C H C N C C Cu H H H C C C H C C C C C H -8.533 2.00 125 A 2.73 2.63 2.54 2.52 2.50 2.46 2.42 2.39 2.30 2.18 2.10 1.98 1.91 1.87 1.77 1.72 1.70 1.65 1.60 1.58 1.57 1.44 1.33 1.28 1.22 1.22 1.18 1.14 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 1 1 1 1 1 1 1 S P:z P:z S S P:z P:z P:z S P:z P:z P:z S P:z S S P:z S P:y P:z P:y P:z P:z P:z P:y P:z P:y P:z P:y P:y -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 45 99 97 38 41 100 102 95 43 96 106 103 42 105 39 47 101 44 101 98 104 80 79 75 107 78 98 61 61 67 H C C H H C C C H C C C H C H H C H C C C C C C C C C N N C -8.487 2.00 126 A 2.74 2.73 2.66 2.60 2.57 2.57 2.49 2.38 2.37 2.30 2.27 2.22 2.17 2.15 2.14 2.14 2.04 2.01 1.99 1.97 1.92 1.66 1.62 1.60 1.55 1.28 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:z S P:z P:z S P:x S P:z P:z S S P:z P:z S P:z S P:z P:x P:x P:z P:y P:z P:x -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 0.67 1.00 1.00 0.67 0.67 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 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 86 17 27 83 82 30 84 85 28 78 29 91 90 34 31 89 87 32 88 33 81 62 77 77 61 92 73 C H H C C H C C H C H C C H H C C H C H C N C C N C C -8.466 2.00 127 A 3.18 2.71 2.01 1.95 1.52 1.51 1.47 1.44 1.40 1.31 1.26 1.19 1.12 1.12 1.09 1.08 1.00 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:z P:x S S P:z P:z S P:z P:z P:z P:z S P:y -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 78 61 73 80 117 62 44 47 75 79 25 103 101 105 77 20 115 C N C C C N H H C C H C C C C H C -8.429 2.00 128 A 9.40 7.42 6.85 6.02 5.96 5.42 5.09 4.75 4.72 3.98 3.82 2.18 1.90 1.53 1.50 1.42 1.22 1.21 1.16 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 P:x S S P:x P:x P:x P:x S P:z P:x S P:z P:y S P:y P:z P:y P:z P:z P:z S -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 0.67 1.00 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 0.67 0.67 0.67 1.00 1.00 79 23 24 77 78 80 75 17 80 73 19 63 118 51 117 75 114 79 93 61 56 C H H C C C C H C C H N C H C C C C C N H -8.326 2.00 129 A 9.07 8.91 7.74 6.92 5.36 3.48 3.13 2.70 2.43 2.18 2.18 2.14 1.90 1.74 1.71 1.56 1.48 1.12 1.11 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 P:y P:y S P:y S P:x P:x P:y P:x S S P:z S S P:z P:y P:y S P:y S P:y -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 117 118 51 114 56 78 77 115 73 17 2 117 19 58 63 116 109 53 107 60 108 C C H C H C C C C H H C H H N C C H C H C -8.306 2.00 130 A 8.21 6.69 5.84 5.49 4.31 2.89 2.84 2.33 2.28 2.16 2.14 1.89 1.47 1.41 1.39 1.35 1.25 1.17 1.12 1.09 1.08 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 S P:y P:x P:x P:y P:x P:x S P:y P:x P:z P:x P:x S P:x P:x P:y -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 115 116 58 113 2 107 80 76 112 75 79 23 111 72 63 74 77 24 73 78 108 C C H C H C C C C C C H C C N C C H C C C -8.245 2.00 131 A 5.61 4.58 4.55 4.41 4.00 3.85 3.49 3.18 2.48 2.22 2.15 2.01 1.87 1.79 1.51 1.43 1.40 1.36 1.32 1.31 1.26 1.23 1.20 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 P:x P:x P:y P:x S P:y P:y S S S S P:x S P:x P:x P:y P:y P:z P:x P:x S P:z P:x P:x S S -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 80 79 117 75 23 118 114 51 24 12 56 113 49 78 76 73 115 62 116 73 16 61 77 115 59 20 C C C C H C C H H H H C H C C C C N C C H N C C H H -8.191 2.00 132 A 4.69 4.51 3.50 3.45 3.15 2.91 2.67 2.41 2.30 2.16 2.12 1.84 1.64 1.64 1.62 1.44 1.44 1.30 1.30 1.30 1.29 1.29 1.29 1.24 1.21 1.20 1.18 1.17 1.12 1.08 1.08 1.05 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 1 1 1 1 P:y S P:x S S P:x D:x2-y2 P:y P:x S P:y P:y S P:z P:x P:z P:x D:yz P:y P:x S P:z S S P:z P:x P:y S P:z P:x P:y P:x P:y P:z P:x -7.381 -6.661 -5.593 -6.661 -6.661 -5.593 -5.278 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 2.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 61 50 114 14 54 117 119 75 62 26 67 80 53 61 78 113 118 119 64 68 3 67 21 17 62 109 115 58 111 110 66 65 79 64 64 N H C H H C Cu C N H C C H N C C C Cu C C H C H H N C C H C C C C C C C -8.124 2.00 133 A 4.49 3.16 2.81 2.71 2.47 2.45 2.41 2.41 2.27 2.21 2.11 2.03 1.99 1.94 1.91 1.89 1.89 1.86 1.82 1.79 1.75 1.71 1.59 1.46 1.40 1.28 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 S P:y P:y P:y P:y S P:x S P:y P:x S P:y P:y P:y P:z S P:z P:x P:y S P:x P:x P:x P:x P:x P:y -5.278 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 2.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 119 12 115 107 73 116 20 68 2 67 77 49 112 78 113 61 19 62 66 64 1 78 62 76 73 74 61 Cu H C C C C H C H C C H C C C N H N C C H C N C C C N -7.907 2.00 134 A 9.99 5.59 5.11 4.43 3.88 3.77 3.11 3.11 2.90 2.27 2.07 1.94 1.94 1.79 1.71 1.40 1.40 1.29 1.19 1.15 1.08 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 S P:y S S S P:z P:x P:z P:z P:y S P:z P:y S P:z P:z P:y P:z S P:z P:z P:x P:y P:x -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 1.00 0.67 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 0.67 1.00 0.67 0.67 0.67 1.00 0.67 12 73 16 49 20 73 113 77 62 77 59 66 78 1 65 69 75 75 14 79 64 115 62 77 H C H H H C C C N C H C C H C C C C H C C C N C -7.888 2.00 135 A 9.29 7.81 6.51 5.60 3.97 3.56 3.51 2.90 2.63 2.58 2.16 2.00 1.48 1.48 1.27 1.26 1.21 1.13 1.12 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:y S S P:x S P:y P:x S P:x P:y P:y P:x P:x P:x P:y P:x P:y -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 50 114 14 75 53 54 118 21 79 117 26 112 74 80 113 109 111 61 107 71 H C H C H H C H C C H C C C C C C N C C -7.830 2.00 136 A 4.61 4.04 4.00 3.48 3.27 2.92 2.66 2.43 2.22 2.19 2.10 1.94 1.89 1.86 1.84 1.80 1.73 1.72 1.71 1.58 1.49 1.46 1.46 1.35 1.31 1.18 1.13 1.08 1.07 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:z P:y P:z P:z P:z S P:y P:x S P:z P:z P:z S S P:z S P:z P:x P:y S P:y S P:y P:z P:z P:z P:y P:y -6.661 -5.593 -6.661 -5.593 -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 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 1.00 0.67 1.00 0.67 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 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 50 114 14 73 75 79 70 75 53 79 118 21 71 113 69 54 26 77 18 78 117 80 13 70 15 73 61 115 118 74 69 H C H C C C C C H C C H C C C H H C H C C C H C H C N C C C C -7.794 2.00 137 A 6.62 4.78 2.78 2.69 2.65 2.60 2.54 2.14 1.80 1.62 1.61 1.54 1.51 1.44 1.40 1.35 1.34 1.33 1.30 1.27 1.19 1.19 1.16 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 S P:x S S S D:x2-y2 P:z P:y P:z S P:x S P:z P:x S P:z P:z P:z P:z P:x P:x P:z P:x P:x P:y -6.661 -5.593 -6.661 -6.661 -6.661 -5.278 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 1.00 0.67 1.00 1.00 1.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 49 113 59 14 1 119 71 75 75 12 115 25 69 108 22 65 73 64 61 116 62 76 65 74 67 H C H H H Cu C C C H C H C C H C C C N C N C C C C -7.756 2.00 138 A 6.15 6.01 6.00 4.91 4.89 3.54 3.36 2.85 2.36 2.27 2.11 1.99 1.89 1.88 1.87 1.73 1.67 1.59 1.54 1.43 1.29 1.21 1.14 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z S S P:z S P:z P:z S P:z S P:z S P:z 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 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 113 114 111 110 109 115 118 116 65 55 48 107 52 117 66 49 70 60 71 46 112 64 108 116 C C C C C C C C C H H C H C C H C H C H C C C C -7.399 2.00 139 A 8.25 7.92 7.29 7.23 3.61 3.41 3.27 3.10 2.33 2.18 1.93 1.88 1.73 1.60 1.57 1.55 1.43 1.38 1.33 1.21 1.17 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 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:y P:x P:y P:z P:x P:z P:y P:y P:y P:z P:x P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 92 81 87 86 91 82 83 90 69 87 98 71 95 92 70 86 104 81 101 81 62 85 86 C C C C C C C C C C C C C C C C C C C C N C C -7.385 2.00 140 A 9.70 8.84 7.37 6.50 3.98 3.58 3.38 3.29 2.51 2.02 1.77 1.75 1.69 1.50 1.47 1.46 1.35 1.32 1.27 1.24 1.07 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:y P:y P:y P:y P:z P:z D:x2-y2 P:y P:y P:y P:x P:y P:x P:x P:z P:x P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 98 95 104 101 99 97 103 105 101 104 119 110 111 109 92 61 81 87 95 86 108 100 106 C C C C C C C C C C Cu C C C C N C C C C C C C -7.237 2.00 141 A 12.83 12.76 6.56 5.22 4.93 4.87 2.17 2.16 1.87 1.66 1.57 1.55 1.32 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z D:xz P:z D:yz P:z P:z D:x2-y2 P:x P:y P:z P:z S -7.381 -7.381 -5.593 -5.278 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -6.661 1.00 1.00 0.67 2.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 62 61 64 119 66 119 70 109 119 113 73 111 71 5 N N C Cu C Cu C C Cu C C C C H -6.850 2.00 142 A 10.21 10.09 10.04 9.93 9.75 9.75 9.50 9.40 2.43 2.36 2.31 2.22 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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 0.67 100 97 96 99 106 103 102 105 106 102 103 105 105 102 C C C C C C C C C C C C C C -6.839 2.00 143 A 15.15 15.00 14.87 14.81 4.51 4.48 4.23 4.19 2.95 2.84 2.62 2.54 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 89 90 88 91 82 85 84 83 88 89 91 90 C C C C C C C C C C C C -6.837 2.00 144 A 11.77 11.70 11.64 11.56 8.59 8.54 8.42 8.24 2.08 1.98 1.82 1.78 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 100 96 99 97 102 106 105 103 105 103 102 106 C C C C C C C C C C C C -6.825 2.00 145 A 15.08 14.92 14.87 14.66 4.53 4.51 4.49 4.38 1.91 1.86 1.85 1.83 1.77 1.73 1.62 1.59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 85 84 83 82 89 88 91 90 85 82 84 83 83 82 85 84 C C C C C C C C C C C C C C C C -6.547 2.00 146 A 8.24 7.88 7.79 5.52 5.26 2.80 2.75 2.66 2.61 2.55 2.49 2.34 2.26 2.14 1.86 1.66 1.63 1.60 1.41 1.27 1.24 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 D:x2-y2 P:x P:y P:x P:y P:x P:y P:x P:x P:x P:y P:x P:x P:x P:z P:z P:x -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 92 87 69 76 119 71 98 88 95 89 110 84 70 81 107 90 85 91 92 87 86 C C C C Cu C C C C C C C C C C C C C C C C -6.502 2.00 147 A 9.69 9.05 6.06 4.98 3.30 3.20 2.92 2.85 2.83 2.79 2.68 2.58 2.38 2.05 1.93 1.88 1.88 1.81 1.59 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 P:y P:y P:y P:y P:y P:y P:y P:x P:y P:y P:x D:z2 P:y P:x P:y P:y P:y P:y P:x D:yz P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 98 95 110 107 96 100 104 92 109 111 87 119 102 69 106 101 97 99 76 119 71 C C C C C C C C C C C Cu C C C C C C C Cu C -6.235 2.00 148 A 18.37 17.91 13.51 13.20 2.90 2.73 2.16 2.09 1.45 1.13 1.10 1.06 1.02 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 P:x P:y P:x P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 108 112 109 111 74 72 71 70 117 111 112 108 109 C C C C C C C C C C C C C -6.209 2.00 149 A 16.76 16.45 13.25 12.02 4.31 2.42 2.31 2.15 2.09 2.05 1.98 1.47 1.46 1.46 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x D:xz P:z P:z P:z D:z2 P:y P:y P:y P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 72 74 70 71 119 74 72 71 119 108 112 109 111 80 70 C C C C Cu C C C Cu C C C C C C -6.132 2.00 150 A 28.59 18.09 12.96 6.61 5.49 3.29 2.79 2.40 1.77 1.57 1.28 1.17 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 D:yz P:z D:xy P:z P:z P:z P:y P:y P:y P:y -5.278 -5.278 -5.278 -5.593 -5.278 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 119 119 119 65 119 66 93 61 112 108 109 111 Cu Cu Cu C Cu C C N C C C C -5.916 2.00 151 A 34.21 17.09 7.91 3.23 2.85 2.81 2.66 1.91 1.83 1.83 1.46 1.29 1.15 1 1 1 2 1 1 1 1 1 1 1 1 1 D:z2 D:yz D:xz S P:y P:y P:y P:y D:xy P:y P:y P:y P:y -5.278 -5.278 -5.278 -4.834 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 119 119 119 119 101 110 104 107 119 98 108 112 95 Cu Cu Cu Cu C C C C Cu C C C C -5.886 2.00 152 A 11.88 7.35 5.57 5.19 5.11 4.80 3.37 2.69 2.27 2.21 2.03 1.81 1.80 1.78 1.68 1.60 1.59 1.42 1.41 1.34 1.30 1.23 1.20 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 D:xy D:z2 P:x P:x D:x2-y2 P:x P:x 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 P:x P:x P:y P:y -5.278 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 119 119 69 86 119 81 76 92 110 72 74 101 83 82 87 104 107 88 93 85 84 89 112 98 Cu Cu C C Cu C C C C C C C C C C C C C C C C C C C -5.817 2.00 153 A 43.82 25.27 8.39 4.43 3.49 2.88 2.12 1.70 1.16 1 1 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z P:z D:z2 P:z P:z D:xy -5.278 -5.278 -5.278 -5.593 -5.593 -5.278 -7.381 -7.381 -5.278 2.00 2.00 2.00 0.67 0.67 2.00 1.00 1.00 2.00 119 119 119 64 66 119 62 61 119 Cu Cu Cu C C Cu N N Cu -5.733 2.00 154 A 56.20 9.12 3.49 2.22 1.92 1.88 1.59 1.56 1.24 1 1 1 1 1 1 1 2 1 D:xy D:z2 D:x2-y2 P:x P:x P:x P:x P:x P:x -5.278 -5.278 -5.278 -5.593 -5.593 -7.381 -5.593 -0.001 -5.593 2.00 2.00 2.00 0.67 0.67 1.00 0.67 0.00 0.67 119 119 119 69 76 62 86 119 81 Cu Cu Cu C C N C Cu C -5.599 2.00 155 A 8.61 7.78 7.38 6.35 5.20 4.97 4.10 3.54 3.06 2.84 2.19 2.06 2.00 1.89 1.67 1.59 1.47 1.40 1.34 1.17 1.07 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:z2 P:y P:y S D:yz D:xz P:x P:y P:x P:y P:y P:y P:y P:y P:x P:y P:y P:y P:y P:x -5.278 -5.278 -5.593 -5.593 -4.834 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 2.00 2.00 0.67 0.67 1.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 119 119 110 107 119 119 119 69 101 76 109 111 104 108 112 86 61 105 103 98 81 Cu Cu C C Cu Cu Cu C C C C C C C C C N C C C C -4.859 2.00 156 A 27.23 17.74 17.41 5.31 3.63 2.53 2.04 1.93 1.40 1.37 1.32 1.28 1.10 1.07 1.06 1.01 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:z P:z P:z D:xz D:z2 D:yz P:z P:x P:y P:x D:xy P:z P:z P:y P:x P:z -5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -0.001 -5.593 -5.593 -7.381 -5.278 -5.593 -5.593 -7.381 -7.381 -5.593 0.67 1.00 1.00 2.00 2.00 2.00 0.00 0.67 0.67 1.00 2.00 0.67 0.67 1.00 1.00 0.67 65 62 61 119 119 119 119 65 65 62 119 93 66 62 61 64 C N N Cu Cu Cu Cu C C N Cu C C N N C -4.389 2.00 157 A 35.64 8.12 6.10 4.85 4.32 2.60 2.52 2.44 2.39 1.96 1.94 1.81 1.79 1.65 1.60 1.27 1.09 1.04 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 D:x2-y2 P:y P:y P:x P:y D:yz P:x P:y S P:y S P:x D:xz P:x P:y S D:x2-y2 P:y -5.278 -7.381 -0.001 -7.381 -5.593 -5.278 -5.593 -5.593 -18.911 -5.593 -4.834 -5.593 -5.278 -5.593 -5.593 -18.911 11.694 -5.593 2.00 1.00 0.00 1.00 0.67 2.00 0.67 0.67 2.00 0.67 1.00 0.67 2.00 0.67 0.67 2.00 0.00 0.67 119 61 119 62 93 119 76 107 61 111 119 71 119 70 109 62 119 67 Cu N Cu N C Cu C C N C Cu C Cu C C N Cu C -2.450 0.00 158 A 6.81 6.32 5.95 4.50 4.28 4.19 3.32 3.08 2.78 2.68 2.41 2.33 2.15 2.05 2.04 1.89 1.67 1.65 1.57 1.52 1.51 1.41 1.36 1.27 1.21 1.20 1.18 1.13 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:y P:x P:x P:y P:y P:y P:x P:y P:y P:x P:y P:y P:y P:y P:y P:x P:x P:x P:x P:z P:x P:x P:x P:x P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 104 101 98 81 95 86 92 110 96 100 87 108 102 69 106 112 105 107 103 84 88 89 85 104 83 72 76 74 101 82 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -2.392 0.00 159 A 7.35 6.47 5.89 4.43 4.43 4.21 3.90 3.14 2.63 2.59 2.55 2.44 2.40 1.90 1.83 1.70 1.65 1.53 1.52 1.51 1.48 1.39 1.27 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:y P:y P:y P:x P:x P:x P:x P:x P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 81 86 92 104 87 98 101 95 69 88 84 89 85 96 100 72 83 74 82 110 102 106 108 112 76 C C C C C C C C C C C C C C C C C C C C C C C C C -1.792 0.00 160 A 22.15 22.12 14.25 13.02 2.38 2.22 2.21 2.20 1.70 1.40 1.24 1.02 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:z P:z S S S S P:x P:x P:y D:yz P:z -5.593 -5.593 -7.381 -7.381 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.278 11.972 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 0.00 66 64 61 62 8 9 5 3 66 64 66 119 66 C C N N H H H H C C C Cu C -1.696 0.00 161 A 11.33 11.05 11.03 10.61 7.24 7.02 6.76 6.28 3.46 3.32 3.11 3.08 1.07 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 105 103 106 102 97 99 100 96 106 102 105 103 102 103 105 C C C C C C C C C C C C C C C -1.676 0.00 162 A 9.75 9.64 9.34 9.19 8.95 8.90 8.74 8.66 2.33 2.31 1.73 1.65 1.63 1.58 1.38 1.35 1.28 1.26 1.18 1.14 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:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 91 90 83 82 89 85 84 88 88 89 90 91 85 84 83 82 84 82 83 85 C C C C C C C C C C C C C C C C C C C C -1.630 0.00 163 A 15.01 14.80 14.61 14.24 5.83 5.60 5.15 5.10 1.52 1.46 1.18 1.17 1.13 1.09 1.08 1.06 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:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 99 96 97 100 106 102 103 105 103 105 99 96 106 100 97 102 C C C C C C C C C C C C C C C C -1.614 0.00 164 A 10.03 9.90 9.84 9.83 9.17 9.11 8.80 8.50 1.85 1.77 1.70 1.68 1.40 1.38 1.31 1.13 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:y P:z P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 90 88 89 91 85 84 82 83 91 90 88 89 83 82 83 84 85 C C C C C C C C C C C C C C C C C -1.440 0.00 165 A 7.15 6.93 5.10 4.89 4.85 4.76 4.71 4.25 4.10 3.71 2.81 2.17 2.16 2.06 1.92 1.71 1.64 1.32 1.31 1.29 1.24 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 P:y P:y P:y P:y P:x P:x P:y P:x P:x P:y P:z P:y P:x P:z P:x P:y P:y P:x P:x P:y P:y S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 95 98 107 108 87 92 110 76 69 111 93 97 74 63 70 99 100 90 91 103 96 37 88 C C C C C C C C C C C C C N C C C C C C C H C -1.392 0.00 166 A 15.10 13.35 11.05 9.77 3.60 3.27 2.70 2.57 2.51 2.51 2.25 2.10 1.65 1.34 1.20 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:z P:z P:x P:y P:x P:x P:x P:z S S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -0.001 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 109 112 111 108 93 93 119 71 63 72 70 74 63 37 36 C C C C C C Cu C N C C C N H H -1.362 0.00 167 A 13.90 9.90 5.97 4.75 4.42 4.06 3.65 3.48 3.38 3.37 3.27 3.19 2.86 2.67 1.69 1.26 1.08 1.08 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:y P:y P:z P:y S P:x P:x P:y P:x P:x S P:x P:x P:z -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -0.001 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 93 63 72 71 109 108 119 111 37 87 92 112 69 76 35 82 90 72 C N C C C C Cu C H C C C C C H C C C -1.326 0.00 168 A 8.83 7.30 6.16 5.94 4.38 4.05 3.99 3.91 3.42 3.20 2.93 1.99 1.80 1.76 1.67 1.59 1.57 1.26 1.08 1.08 1.07 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 P:x P:x P:y P:y P:y P:y P:x P:x P:y P:x P:x P:y P:y P:y P:z P:x P:x P:x P:y P:y P:x P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 74 70 95 98 107 110 87 92 112 69 76 109 97 99 74 71 83 91 96 100 90 93 103 C C C C C C C C C C C C C C C C C C C C C C C -1.281 0.00 169 A 13.58 10.76 10.60 9.09 8.95 7.34 3.33 3.31 1.88 1.84 1.22 1.15 1.11 1 1 1 1 1 1 1 2 1 1 1 1 1 P:z P:x P:x P:x P:z P:x S P:z P:z P:z P:y P:z P:z -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -0.001 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.00 0.67 0.67 0.67 0.67 0.67 93 72 71 70 63 74 37 119 72 71 93 74 70 C C C C N C H Cu C C C C C -1.016 0.00 170 A 35.71 26.24 6.65 5.17 3.46 2.93 2.33 2.22 1.88 -1.75 -1.72 1.66 -1.27 1.26 1.26 -1.24 1.11 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 2 1 P:y P:y S S P:z S D:x2-y2 P:y P:z P:y P:y P:y S D:xy P:y S P:y -5.593 -7.381 -6.661 -6.661 -5.593 -4.834 -5.278 -5.593 -7.381 15.778 11.972 -5.593 10.544 33.273 -5.593 10.544 -7.381 0.67 1.00 1.00 1.00 0.67 1.00 2.00 0.67 1.00 0.00 0.00 0.67 0.00 0.00 0.67 0.00 1.00 93 63 35 36 93 119 119 111 63 63 93 112 35 94 108 36 61 C N H H C Cu Cu C N N C C H C C H N -0.497 0.00 171 A 6.19 5.97 4.91 4.71 3.80 3.71 3.64 3.61 3.04 2.87 2.68 2.53 2.42 1.94 1.88 1.80 1.71 1.53 1.50 1.45 1.42 1.38 1.32 1.29 1.27 1.26 1.23 1.22 1.10 1.09 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:x P:y S P:y P:x P:y P:x P:y P:x P:x S P:y P:x P:y P:x P:x P:z P:z P:y P:x P:y P:y P:y P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.324 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 86 81 101 104 76 69 107 119 110 92 98 87 95 71 70 119 109 85 111 84 90 101 104 97 91 102 106 99 82 83 C C C C C C C Cu C C C C C C C Cu C C C C C C C C C C C C C C -0.372 0.00 172 A 6.85 5.89 5.62 5.24 5.19 5.15 5.05 4.72 2.58 2.22 2.12 1.99 1.94 1.80 1.79 1.66 1.65 1.62 1.61 1.61 1.59 1.36 1.32 1.24 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x P:x P:y P:x P:y P:y P:y P:x P:y P:y P:x P:x P:x P:z P:y P:x P:z P:x P:y P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 107 110 101 76 69 86 104 81 98 95 109 92 111 106 70 87 71 104 102 85 101 84 97 99 90 76 C C C C C C C C C C C C C C C C C C C C C C C C C C -0.146 0.00 173 A 24.42 17.74 4.32 -3.36 2.40 1.87 1.78 1.61 -1.49 -1.41 1.39 1.25 1.14 1.10 1.08 1.07 1.05 3 2 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 S S S S S P:y S S S S S S S S S S S 1.324 -4.834 -6.661 12.567 -6.661 -0.001 10.544 10.544 18.492 12.567 -14.091 -6.661 -6.661 -6.661 -6.661 -18.911 -6.661 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 119 119 36 94 37 119 36 37 63 68 93 23 17 10 57 63 35 Cu Cu H C H Cu H H N C C H H H H N H 0.349 0.00 174 A 9.46 5.35 4.18 -4.08 3.84 3.19 3.07 3.03 2.67 -2.63 2.46 2.45 2.34 2.24 2.05 2.00 1.99 1.91 1.90 1.89 1.88 1.84 1.82 1.80 -1.71 1.71 -1.70 1.70 1.65 1.58 1.48 -1.46 1.39 1.38 -1.36 1.35 1.35 1.26 1.20 1.19 1.12 1.12 1.12 1.11 1.09 -1.04 1.03 1.02 1.02 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 2 2 S P:z S S S S P:z S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S -6.661 -0.001 -6.661 12.567 -6.661 -6.661 -5.593 10.544 -6.661 12.567 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 10.544 12.567 -6.661 12.567 10.544 10.544 10.544 10.544 12.567 -6.661 10.544 12.567 -6.661 -6.661 -6.661 -7.381 -6.661 -14.091 -4.834 -6.661 10.544 -6.661 12.567 -6.661 10.544 10.544 1.00 0.00 1.00 0.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 37 119 47 94 8 17 65 37 54 77 36 15 12 47 18 43 49 45 35 36 54 46 12 35 68 20 78 17 8 46 15 117 16 18 118 53 51 10 63 19 94 119 48 20 28 73 55 16 45 H Cu H C H H C H H C H H H H H H H H H H H H H H C H C H H H H C H H C H H H N H C Cu H H H C H H H 0.413 0.00 175 A 5.68 4.15 3.88 3.68 3.35 -3.35 3.32 3.24 3.16 2.95 2.82 2.57 2.51 2.38 -2.38 2.25 2.19 2.17 2.14 2.06 1.77 -1.76 1.75 -1.71 1.69 1.68 1.68 -1.66 1.61 1.55 1.50 1.48 1.47 1.47 1.44 1.41 1.38 -1.37 1.25 1.24 -1.18 1.17 1.15 1.11 1.09 1.05 1.03 1.03 1.03 1.01 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 2 2 1 2 2 1 2 1 2 1 2 1 1 1 2 2 2 2 2 1 2 2 1 2 1 1 1 1 2 1 2 1 2 P:z S S S P:z S S S P:z S P:z S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S -0.001 -6.661 -6.661 -6.661 -5.593 12.567 -6.661 -6.661 -7.381 -6.661 -5.593 -6.661 -6.661 -6.661 12.567 10.544 10.544 10.544 10.544 -6.661 10.544 12.567 -6.661 12.567 -6.661 10.544 -6.661 12.567 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 12.567 10.544 -5.593 12.567 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 0.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 119 9 23 22 93 79 36 1 63 14 65 25 47 60 115 14 1 23 22 35 25 94 57 80 21 9 58 116 26 55 48 60 55 47 37 48 50 68 21 64 75 5 2 59 43 26 27 57 13 13 Cu H H H C C H H N H C H H H C H H H H H H C H C H H H C H H H H H H H H H C H C C H H H H H H H H H 0.594 0.00 176 A 8.91 8.66 -7.86 5.32 4.83 4.66 4.31 4.21 3.92 3.54 3.21 3.18 -3.07 2.95 2.75 2.67 2.62 2.49 2.49 2.46 -2.21 -2.15 1.84 1.75 1.73 1.71 1.61 1.54 1.54 -1.33 1.32 1.32 1.28 -1.17 1.15 1.08 1.04 1.01 1.01 1.00 1 1 2 1 2 2 1 1 1 2 1 1 2 2 1 2 1 1 2 2 2 2 1 2 1 1 1 2 2 2 2 1 1 2 1 2 1 1 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S P:y S S S S -6.661 -6.661 12.567 -6.661 10.544 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 12.567 12.567 -14.091 10.544 -6.661 -6.661 -6.661 10.544 10.544 12.567 10.544 -5.593 -6.661 12.567 -6.661 -0.001 -6.661 -6.661 -6.661 10.544 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 5 3 67 6 3 5 51 50 58 6 7 49 118 51 52 58 37 36 50 7 116 94 67 49 57 28 53 37 52 65 36 67 27 114 30 119 13 59 29 57 H H C H H H H H H H H H C H H H H H H H C C C H H H H H H C H C H C H Cu H H H H 0.665 0.00 177 A 6.50 6.11 5.94 5.62 5.60 5.38 4.25 4.15 3.06 2.83 2.67 2.53 2.37 2.35 2.35 2.29 2.27 2.18 2.11 2.09 2.04 2.03 1.60 -1.60 -1.59 1.57 1.49 -1.47 -1.42 1.37 -1.32 -1.29 1.28 -1.27 1.17 1.16 1.05 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 2 1 1 1 1 1 2 2 2 1 2 2 2 2 2 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 10.544 -6.661 12.567 12.567 10.544 12.567 12.567 -6.661 12.567 -6.661 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 119 4 32 34 31 33 30 29 27 28 32 31 29 30 34 33 40 4 38 42 41 39 44 89 88 27 45 91 90 28 92 85 11 84 43 13 5 Cu H H H H H H H H H H H H H H H H H H H H H H C C H H C C H C C H C H H H 0.729 0.00 178 A 12.18 11.26 10.88 8.98 8.48 4.49 4.40 4.39 4.28 4.11 4.04 3.37 3.33 3.25 3.14 2.86 -2.82 -2.74 -2.62 -2.28 -2.24 2.18 1.86 1.60 1.60 1.58 1.49 1.25 1.25 1.22 -1.12 1.11 1.06 -1.02 -1.01 1 1 1 1 1 1 2 2 2 1 1 2 1 1 2 1 2 2 2 2 2 1 2 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 S S S S P:x S S P:x S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 12.567 12.567 12.567 12.567 12.567 -6.661 10.544 10.544 10.544 10.544 10.544 -5.593 10.544 10.544 11.972 -6.661 -6.661 12.567 12.567 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 0.00 40 39 41 38 42 4 39 40 41 33 34 38 31 32 42 44 97 99 98 96 100 43 44 4 33 34 43 98 31 32 98 30 29 90 91 H H H H H H H H H H H H H H H H C C C C C H H H H H H C H H C H H C C 0.838 0.00 179 A 10.17 6.07 5.73 5.29 3.33 3.32 2.87 2.76 2.71 2.66 2.48 2.48 2.46 2.28 2.06 2.00 1.95 1.89 1.88 1.77 1.66 -1.60 -1.60 1.52 1.43 -1.38 -1.33 -1.30 1.28 1.26 1.25 1.19 1.16 1.15 1.14 1.13 1.13 1.08 1.05 1.05 1.00 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 2 1 1 2 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 12.567 12.567 12.567 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 -18.911 10.544 10.544 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 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 0.00 0.00 0.00 1.00 2.00 0.00 0.00 0.00 119 4 33 34 39 40 31 11 41 13 21 16 32 4 33 27 34 9 47 38 28 79 77 8 48 90 92 91 23 15 40 39 16 21 11 23 42 62 27 13 41 Cu H H H H H H H H H H H H H H H H H H H H C C H H C C C H H H H H H H H H N H H H 0.981 0.00 180 A 11.27 7.69 6.38 4.81 3.76 3.45 2.95 2.82 2.72 -2.65 2.64 2.29 2.01 1.73 1.66 1.64 1.57 1.56 1.56 1.48 1.40 1.40 1.38 1.33 1.33 1.23 -1.20 1.14 1.14 1.11 1.07 1.04 1.00 1 1 1 2 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 P:z P:z P:z P:z S S S S S S S S S S S S S P:x S S S S S P:y S S S S S S S S P:z -5.593 -5.593 -5.593 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 10.544 10.544 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 10.544 -6.661 -6.661 -5.593 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.843 0.67 0.67 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 65 64 66 119 53 46 45 9 55 118 52 53 46 45 59 47 57 65 60 55 52 7 37 65 25 10 116 13 12 51 48 1 7 C C C Cu H H H H H C H H H H H H H C H H H H H C H H C H H H H H H 1.036 0.00 181 A 5.82 4.80 4.71 4.44 -4.36 3.99 -3.78 3.47 3.37 3.21 3.13 3.05 2.86 2.85 2.63 2.57 2.43 2.43 -2.39 2.35 2.32 1.85 1.81 1.73 1.71 1.70 1.68 1.67 -1.65 1.62 1.58 1.53 1.53 1.46 1.44 1.34 1.33 -1.26 1.21 -1.18 1.10 1.06 1.05 1.03 1.01 1 1 1 1 2 1 2 2 1 1 1 1 1 2 2 1 2 2 2 1 2 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 2 2 1 S S S S S S S S P:z S S S S S S P:z S S S S S S S S S S S S S S S S S S S S S S S P:z S P:z S S S -6.661 -6.661 -6.661 -6.661 12.567 -6.661 12.567 10.544 -5.593 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -5.593 10.544 10.544 12.567 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 12.567 10.544 11.972 -14.091 -5.593 10.544 10.544 -14.091 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 0.67 0.00 0.00 2.00 16 28 21 11 79 23 77 16 65 15 22 53 20 11 28 66 21 23 118 51 20 18 22 15 58 53 17 13 78 27 30 5 45 52 59 51 46 116 13 72 79 64 9 27 77 H H H H C H C H C H H H H H H C H H C H H H H H H H H H C H H H H H H H H C H C C C H H C 1.077 0.00 182 A 9.14 -5.77 4.63 3.86 3.86 3.51 3.40 3.31 3.03 2.90 2.44 2.28 -2.15 2.14 2.08 2.08 2.02 1.98 1.97 1.94 1.92 1.90 1.58 1.50 1.44 1.43 1.42 1.40 1.37 1.37 1.33 1.33 1.31 1.29 1.28 1.27 1.20 1.20 1.19 1.15 1.09 1.09 1.03 -1.01 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 2 2 1 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S P:z S S S S S -6.661 12.567 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -14.091 10.544 -5.593 -6.661 10.544 -5.593 10.544 10.544 -6.661 -6.661 12.567 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 2.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 1.00 1.00 0.00 8 68 10 8 9 27 28 17 10 45 58 7 116 9 57 26 17 4 13 29 34 12 44 20 33 30 59 47 40 28 60 27 7 68 57 68 41 58 65 45 13 39 43 83 H C H H H H H H H H H H C H H H H H H H H H H H H H H H H H H H H C H C H H C H H H H C 1.276 0.00 183 A 5.32 5.30 5.29 4.98 4.49 3.91 3.84 3.25 -2.92 2.63 -2.63 2.55 2.51 2.49 2.28 2.24 2.16 2.11 2.06 2.00 1.92 1.86 1.84 1.81 1.77 1.76 1.68 1.67 1.61 1.58 1.58 1.57 -1.49 1.38 1.34 1.19 -1.16 1.16 1.12 -1.12 1.08 1.06 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 2 1 2 2 2 2 1 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 12.567 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 12.567 -6.661 10.544 10.544 12.567 10.544 -6.661 12.567 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 28 30 6 7 60 36 18 25 67 6 94 60 57 29 7 27 18 33 55 4 3 22 48 36 5 37 28 10 59 15 25 30 115 35 55 57 83 3 46 85 59 1 H H H H H H H H C H C H H H H H H H H H H H H H H H H H H H H H C H H H C H H C H H 1.353 0.00 184 A 12.31 12.22 4.00 3.99 3.66 3.34 3.32 3.31 3.07 2.87 2.76 -2.58 -2.39 2.30 -2.22 2.00 1.93 1.93 1.85 1.79 -1.54 1.43 -1.34 1.32 -1.30 1.25 1.13 1.13 1.11 1.11 1.08 1.07 1.01 1 1 2 2 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 2 2 1 2 2 1 2 2 2 2 1 1 S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S P:z -6.661 -6.661 10.544 10.544 -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 12.567 12.567 -6.661 12.567 -6.661 -6.661 -6.661 10.544 -6.661 12.567 10.544 12.567 -6.661 11.972 10.544 -6.661 10.544 10.544 10.544 10.544 -6.661 -5.593 1.00 1.00 0.00 0.00 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 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 44 45 44 45 41 29 119 27 36 40 55 103 102 37 94 43 35 54 36 16 117 55 77 8 103 40 15 54 27 29 41 47 64 H H H H H H Cu H H H H C C H C H H H H H C H C H C H H H H H H H C 1.486 0.00 185 A 8.27 5.12 3.90 3.37 3.18 3.02 2.90 2.90 2.74 2.59 2.55 2.30 2.18 2.16 2.06 1.90 1.87 1.65 1.61 1.60 -1.50 1.49 1.35 -1.34 1.33 1.24 1.16 1.09 1.09 -1.06 1.06 1.02 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 2 1 1 2 2 2 2 1 1 S S P:y S S S S S S S S S S S S S S S S P:x S S S S P:x S S S S S P:x S -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -5.593 12.567 -6.661 10.544 12.567 -5.593 -6.661 -4.834 10.544 10.544 12.567 -5.593 -6.661 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.67 1.00 29 27 119 34 31 12 58 29 59 7 24 18 60 5 32 31 36 58 26 72 116 55 27 84 84 48 119 34 18 94 74 49 H H Cu H H H H H H H H H H H H H H H H C C H H C C H Cu H H C C H 1.517 0.00 186 A 5.94 5.88 4.41 3.70 3.51 3.01 2.87 2.60 2.35 2.28 2.13 1.95 1.88 1.86 1.80 1.73 1.65 1.65 1.60 1.46 1.38 1.34 1.30 1.29 1.28 -1.25 1.23 1.19 1.18 -1.13 1.11 1.07 1.06 1.05 1.03 -1.02 1.02 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 2 2 2 2 1 S S S S S P:z S S S S S S S S S S S S S S S S S S S P:z S S S S S P:z S S S P:z P:z -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 11.972 -6.661 -6.661 -6.661 12.567 -6.661 -0.001 10.544 10.544 10.544 11.972 -5.593 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 30 43 28 47 14 65 50 7 30 25 55 43 53 27 3 9 28 46 32 55 13 33 25 36 35 85 21 29 51 106 31 119 47 27 32 106 66 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 C H H H C H Cu H H H C C 1.613 0.00 187 A 9.51 7.85 6.74 5.62 4.46 4.27 3.92 3.87 3.78 2.97 2.92 2.43 2.26 2.13 2.11 2.10 1.99 1.92 1.89 1.86 -1.78 1.75 -1.67 1.58 -1.58 1.54 1.39 1.34 -1.32 -1.27 1.24 1.23 1.22 1.20 1.16 1.10 -1.08 -1.07 1.05 1.04 1.02 1.01 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 2 1 2 S S S S S S S S S S S S S S S S S S S S P:z S S S P:z S S S S P:z S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 11.972 -6.661 12.567 -6.661 11.972 10.544 -6.661 -6.661 12.567 11.972 -6.661 -6.661 10.544 10.544 10.544 10.544 12.567 12.567 -6.661 10.544 -6.661 10.544 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 43 42 38 39 44 47 42 43 41 38 30 32 44 51 31 39 52 45 36 35 106 33 118 50 96 41 29 58 106 100 28 34 30 32 36 52 100 94 3 51 57 47 H H H H H H H H H H H H H H H H H H H H C H C H C H H H C C H H H H H H C C H H H H 1.648 0.00 188 A 6.46 6.06 3.77 3.51 3.18 3.16 2.94 2.90 2.86 2.85 2.68 2.59 2.59 2.31 2.25 2.02 1.93 -1.87 1.85 1.82 -1.72 1.71 1.64 1.60 -1.58 1.55 -1.42 1.34 1.33 1.33 1.33 1.32 1.27 1.26 1.24 -1.23 1.19 1.15 -1.15 1.11 1.07 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 2 1 2 1 2 1 2 1 1 2 2 2 2 1 2 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 S S S S S S S P:z S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -6.661 10.544 12.567 -6.661 -6.661 10.544 12.567 -6.661 12.567 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 12.567 10.544 -6.661 12.567 -6.661 -0.001 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 30 44 48 53 26 13 16 5 9 1 46 52 15 11 33 30 41 67 6 44 77 32 43 53 118 59 68 28 16 38 26 40 10 5 9 85 32 4 102 21 119 45 14 H H H H H H H H H H H H H H H H H C H H C H H H C H C H H H H H H H H C H H C H Cu H H 1.699 0.00 189 A 6.04 5.32 4.76 3.89 3.47 3.44 3.32 3.28 3.07 2.82 -2.74 2.68 2.61 -2.50 2.20 2.08 2.06 1.89 1.79 1.61 1.61 1.60 1.60 1.58 1.51 1.39 1.38 1.30 1.24 1.24 1.17 -1.16 1.15 -1.06 1.06 1.05 1.01 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 2 2 1 1 2 1 2 1 2 1 2 2 2 2 1 1 1 P:z S S S S S S S S S S S S S S S S S P:z S P:y S S S S S S S S S S S S S S S S -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 12.567 -6.661 10.544 10.544 10.544 -5.593 -6.661 -0.001 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 12.567 10.544 12.567 -14.091 -14.091 -6.661 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 2.00 1.00 119 29 59 8 31 34 17 3 22 21 79 20 54 116 58 17 29 31 65 48 119 59 56 23 58 32 22 24 23 51 34 77 8 78 116 79 46 Cu H H H H H H H H H C H H C H H H H C H Cu H H H H H H H H H H C H C C C H 1.818 0.00 190 A 5.20 4.91 4.27 3.65 3.27 3.19 3.00 2.68 2.44 2.37 2.36 2.15 2.15 2.11 2.07 1.98 1.81 1.72 1.70 1.65 1.65 1.62 1.57 1.46 1.39 1.38 1.23 1.19 1.17 1.11 -1.10 -1.07 -1.06 1.06 1.05 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 3 1 1 1 1 2 2 2 2 2 1 1 1 S S S S P:y P:y P:y P:y P:y S P:y P:y P:y S S S S S S P:y S S P:y S S P:z P:z P:z S S P:z P:x P:z S P:y S P:z -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 -5.593 -6.661 1.324 -5.593 -5.593 -5.593 -6.661 10.544 11.972 11.972 11.972 10.544 -5.593 -6.661 -5.593 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 0.67 1.00 0.00 0.67 0.67 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 0.67 39 42 48 49 104 103 105 106 99 1 98 101 97 57 42 30 38 44 41 102 39 51 111 12 119 108 102 100 16 48 100 116 108 1 100 6 96 H H H H C C C C C H C C C H H H H H H C H H C H Cu C C C H H C C C H C H C 1.848 0.00 191 A 17.72 6.31 5.92 3.69 3.45 2.95 2.63 -2.55 -2.43 2.42 -2.29 2.18 2.12 2.12 2.07 2.05 1.93 1.83 1.76 1.69 1.54 -1.51 1.38 1.37 1.34 1.28 1.23 1.23 1.21 1.10 1.08 1.08 1.04 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 2 S S S S S S S P:x P:y S P:x P:x S S S S S P:x S P:x S P:y P:y S S S P:y P:y S S S S S -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 11.972 11.972 -6.661 11.972 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 11.972 -5.593 1.324 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 10.544 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.00 0.67 0.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.00 7 10 6 46 7 50 13 67 68 26 65 65 8 53 9 21 3 68 14 67 29 65 65 119 41 43 67 68 38 11 54 5 6 H H H H H H H C C H C C H H H H H C H C H C C Cu H H C C H H H H H 1.875 0.00 192 A 4.76 4.63 4.34 4.06 3.70 3.61 3.51 3.32 3.31 3.17 2.58 2.52 2.48 2.45 2.24 2.07 1.99 1.79 1.78 1.78 1.69 1.58 1.54 1.37 1.33 1.29 1.26 1.24 1.14 1.12 -1.09 1.06 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 2 2 2 1 1 1 2 1 1 1 2 P:x P:x P:x S P:x S P:x P:x S P:x P:x S S P:x S S S S P:z S P:z P:z P:x S P:z S S S P:z P:x P:y S P:x P:z S -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -0.001 10.544 10.544 -6.661 -5.593 -5.593 11.972 -6.661 -5.593 -5.593 10.544 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 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.00 0.00 0.00 1.00 0.67 0.67 0.00 1.00 0.67 0.67 0.00 81 83 82 33 91 32 92 90 11 85 86 12 23 84 15 34 9 31 89 29 88 72 89 13 119 33 32 26 84 71 77 14 87 74 23 C C C H C H C C H C C H H C H H H H C H C C C H Cu H H H C C C H C C H 2.034 0.00 193 A 5.38 5.00 4.73 3.15 2.91 2.85 2.72 2.70 2.57 2.40 2.32 2.08 -2.04 2.02 1.96 1.84 1.77 1.68 1.64 1.61 1.57 1.51 1.50 1.48 1.47 1.45 1.45 1.43 1.39 1.31 1.30 1.25 1.23 1.19 1.13 1.06 1.04 1.03 1.01 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 S S S S S S S S P:z S S S P:z S P:y P:y P:z S S P:z P:y S P:y P:z P:z S S P:y P:y S S S S S S P:y P:y P:y P:z -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 10.544 10.544 11.972 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 10.544 -5.593 -5.593 -5.593 -6.661 10.544 -5.593 -5.593 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.00 0.67 0.67 0.67 1.00 0.00 0.67 0.67 0.00 1.00 0.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1 39 42 35 43 37 54 41 119 50 42 39 94 58 109 96 64 36 38 65 110 43 98 106 94 55 1 100 97 41 47 54 51 46 18 95 99 112 66 H H H H H H H H Cu H H H C H C C C H H C C H C C C H H C C H H H H H H C C C C 2.095 0.00 194 A 5.24 4.80 4.74 3.71 3.02 2.54 2.31 2.30 2.16 2.15 2.14 2.14 1.94 1.83 1.71 1.65 1.64 1.61 1.60 1.57 1.54 1.45 1.43 1.41 1.40 -1.38 1.38 1.37 1.34 1.31 -1.21 1.19 1.14 -1.11 1.10 1.02 1.01 -1.01 1.00 1.00 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 S S S S S P:x S S S S P:x S S S S P:x P:x S P:x P:x S P:x S P:z P:x P:z S P:x S S P:y S P:z P:z P:x S P:z P:y S P:x -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 10.544 -5.593 -6.661 -6.661 -6.661 10.544 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 11.972 10.544 -5.593 -6.661 10.544 11.972 -6.661 -5.593 11.972 -5.593 -6.661 -5.593 11.972 10.544 -5.593 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.00 0.00 0.67 1.00 0.00 0.00 1.00 0.67 0.00 0.67 1.00 0.67 0.00 0.00 0.67 33 34 20 32 31 88 13 33 12 34 69 14 28 21 32 92 89 55 70 90 27 74 51 91 87 91 31 71 22 20 78 30 90 90 72 26 84 79 27 82 H H H H H C H H H H C H H H H C C H C C H C H C C C H C H H C H C C C H C C H C 2.206 0.00 195 A 5.99 4.89 4.65 3.97 3.46 3.31 2.82 2.51 2.36 2.22 2.19 2.08 1.87 1.83 1.83 1.82 1.66 1.62 1.45 1.45 -1.45 -1.42 1.41 -1.39 1.36 1.33 1.26 1.22 1.20 -1.17 1.13 1.08 1.07 1.06 -1.05 -1.04 1.03 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 S S P:z S S S S S S S P:z S P:z S S P:z S S S S P:z S P:z P:z P:z P:x S S S P:z S S P:y S P:x P:x P:z -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 10.544 -5.593 -6.661 -6.661 10.544 10.544 11.972 12.567 -5.593 11.972 -5.593 -5.593 -6.661 -6.661 -6.661 11.972 -6.661 -6.661 -5.593 -6.661 11.972 11.972 -5.593 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.67 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 0.00 0.00 0.67 60 25 119 17 55 23 18 20 33 48 78 32 80 59 60 66 19 28 17 55 78 77 65 80 117 70 24 41 53 117 34 9 96 12 115 79 64 H H Cu H H H H H H H C H C H H C H H H H C C C C C C H H H C H H C H C C C 2.297 0.00 196 A 5.42 4.88 4.42 3.86 3.83 3.70 3.41 3.35 3.32 3.24 3.20 2.88 2.80 2.67 2.52 2.42 2.27 2.23 1.63 1.62 1.55 1.50 1.31 -1.27 1.20 1.14 -1.10 1.09 -1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 2 1 2 S P:y S S P:y P:y S P:y P:y P:y P:y P:y S P:y P:y P:y S S P:y P:x S S S P:x S P:y P:z P:y P:y -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 10.544 -5.593 -5.593 10.544 10.544 -6.661 11.972 -6.661 10.843 11.972 -5.593 11.972 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.00 0.67 0.67 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 41 107 38 54 108 111 39 112 99 109 110 95 45 98 100 97 43 41 96 117 39 38 12 117 49 46 96 113 107 H C H H C C H C C C C C H C C C H H C C H H H C H H C C C 2.339 0.00 197 A 10.38 6.26 4.88 4.35 3.44 3.43 3.20 2.84 2.49 2.35 2.20 2.13 2.01 -1.98 1.97 1.91 1.86 1.84 -1.70 1.62 1.50 1.50 1.50 1.47 1.39 -1.37 1.31 1.28 1.27 1.25 -1.25 1.23 1.21 1.14 1.11 1.11 1.01 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 S S S S S S S S P:x S S P:x P:x S S P:x P:x S P:y P:x S S P:x P:x P:x P:z S P:y P:z P:x S P:x S S P:z S S -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -5.593 -5.593 12.567 10.544 -5.593 -5.593 -6.661 11.972 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 11.972 -6.661 -5.593 -5.593 -5.593 12.567 -5.593 10.544 -6.661 -5.593 -6.661 -6.661 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 0.67 0.67 0.00 0.00 0.67 0.67 1.00 0.00 0.67 1.00 1.00 0.67 0.67 0.67 0.00 1.00 0.67 0.67 0.67 0.00 0.67 0.00 1.00 0.67 1.00 1.00 26 31 34 27 26 14 30 4 91 11 31 71 87 80 34 69 76 33 80 89 23 16 74 70 92 88 12 80 88 90 88 72 4 54 72 25 20 H H H H H H H H C H H C C C H C C H C C H H C C C C H C C C C C H H C H H 2.440 0.00 198 A 9.99 5.63 5.54 5.19 4.36 4.13 3.95 3.06 3.03 2.42 2.26 -2.24 2.00 -1.99 1.95 1.81 1.80 1.80 1.76 1.74 1.67 1.52 1.44 1.43 1.42 1.42 1.30 1.26 1.25 1.22 -1.20 -1.18 1.17 -1.14 1.10 1.06 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 2 2 1 S S S S S S S S S S S S S P:x S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 11.972 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -14.091 10.544 -6.661 12.567 12.567 -6.661 12.567 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 40 38 52 42 22 40 45 15 4 57 52 98 14 98 25 38 32 13 22 10 42 27 31 46 47 55 45 98 4 6 67 100 8 96 57 60 H H H H H H H H H H H C H C H H H H H H H H H H H H H C H H C C H C H H 2.443 0.00 199 A 5.23 4.30 4.16 4.06 2.98 2.95 2.80 2.78 2.75 -2.51 2.20 2.03 -1.85 1.81 1.74 1.70 1.59 -1.56 1.55 1.43 1.36 1.36 1.35 1.33 1.31 -1.30 1.26 1.26 1.26 1.23 1.21 -1.20 1.16 1.15 1.12 -1.06 1.06 1.03 1.00 1 1 1 2 1 1 1 1 1 2 1 2 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 2 2 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 12.567 10.544 -6.661 -14.091 -6.661 12.567 -6.661 10.544 -6.661 -6.661 -14.091 -14.091 -14.091 12.567 -6.661 10.544 -6.661 -14.091 -6.661 12.567 10.544 10.544 10.544 12.567 -6.661 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 2.00 1.00 0.00 1.00 0.00 1.00 1.00 2.00 2.00 2.00 0.00 1.00 0.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 25 49 12 119 50 60 10 4 18 80 32 25 115 60 40 80 14 78 51 49 13 48 115 113 78 113 36 12 2 73 24 73 4 18 10 114 6 31 21 H H H Cu H H H H H C H H C H H C H C H H H H C C C C H H H C H C H H H C H H H 2.533 0.00 200 A 10.93 5.86 5.70 5.35 4.89 4.41 3.81 3.50 3.37 3.21 2.81 -2.58 -2.49 -2.47 2.42 -2.27 2.21 -1.92 1.77 1.70 1.65 1.59 1.58 1.52 1.48 1.47 1.43 1.41 1.37 1.29 1.29 -1.27 1.26 1.24 1.22 -1.21 -1.15 1.15 -1.08 1.06 1 1 1 3 1 2 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 2 1 2 1 2 2 2 1 1 2 2 1 1 1 2 2 1 2 2 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 S S S S S P:x S S P:y S S S S S S S -6.661 -6.661 -6.661 1.324 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 12.567 -6.661 11.972 -6.661 12.567 -6.661 -6.661 -6.661 10.544 -14.091 10.544 -14.091 10.544 10.544 10.544 -14.091 -5.593 10.544 12.567 -5.593 -14.091 -6.661 12.567 12.567 -6.661 12.567 10.544 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 2.00 0.00 2.00 0.00 0.00 0.00 2.00 0.67 0.00 0.00 0.67 2.00 1.00 0.00 0.00 1.00 0.00 0.00 4 31 32 119 28 4 25 15 26 40 16 80 79 92 22 92 21 77 8 38 42 31 92 26 80 32 28 15 79 75 40 88 89 77 14 68 83 10 89 16 H H H Cu H H H H H H H C C C H C H C H H H H C H C H H H C C H C C C H C C H C H 2.598 0.00 201 A 8.36 5.95 5.43 4.65 4.00 -3.11 3.01 2.53 2.49 2.23 2.20 1.92 1.90 1.83 1.82 1.68 1.65 1.65 1.61 1.60 1.60 1.59 1.57 1.56 1.53 -1.49 1.47 1.41 1.39 1.34 1.32 1.31 1.22 1.19 1.15 1.14 1.05 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 S S S S S S S S S S P:z S S S S S S P:z S S S S S P:z S P:z S S P:z P:z S S P:z S S P:y S -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 -6.661 -14.091 10.544 -6.661 -5.593 -6.661 10.544 -6.661 -6.661 -6.661 -5.593 -6.661 11.972 -6.661 -6.661 -5.593 -5.593 -6.661 10.544 -5.593 -6.661 -6.661 -5.593 -6.661 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 2.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.67 0.67 1.00 0.00 0.67 1.00 1.00 0.67 1.00 2 58 48 36 40 115 17 42 1 59 116 36 38 23 115 2 15 78 24 40 19 51 18 77 45 94 54 3 108 113 37 1 94 35 44 96 41 H H H H H C H H H H C H H H C H H C H H H H H C H C H H C C H H C H H C H 2.633 0.00 202 A 6.88 4.64 4.54 4.05 3.72 3.63 2.80 2.65 2.48 2.10 1.96 1.79 -1.71 1.70 1.67 1.63 -1.58 1.58 1.54 1.52 1.51 1.50 1.48 1.46 1.41 1.30 1.25 1.24 1.23 1.20 1.18 1.17 1.12 1.08 -1.07 -1.05 1.04 1.02 1.01 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 2 2 1 S S S S S S S P:x S S S S S S P:x S S S S S S P:x S P:x S S P:z S P:x S P:z S S S S S S S P:x -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 10.544 12.567 -6.661 -5.593 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -5.593 -6.661 10.544 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -14.091 -6.661 12.567 12.567 10.544 10.544 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 0.67 1.00 0.00 0.67 1.00 0.67 1.00 0.67 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.67 57 11 4 52 6 32 10 88 49 54 57 4 67 15 90 20 78 36 27 18 29 92 6 89 31 52 72 50 87 13 87 40 89 42 92 89 15 32 91 H H H H H H H C H H H H C H C H C H H H H C H C H H C H C H C H C H C C H H C 2.674 0.00 203 A 4.35 4.32 4.22 3.93 3.84 3.63 3.31 3.30 2.43 2.40 2.27 2.12 1.94 1.82 1.67 1.55 1.47 1.43 1.42 1.42 1.40 1.35 1.34 1.30 1.29 1.27 1.26 1.25 1.20 1.17 -1.10 -1.09 1.09 1.09 1.07 1.07 1.07 1.04 -1.02 -1.01 1.00 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 S S S S S S S S S P:y S S S P:x S P:x S S S P:x P:x S S P:z P:z S P:z S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -5.593 10.544 -5.593 10.544 10.544 -6.661 -5.593 -5.593 10.544 10.544 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 12.567 12.567 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 0.00 0.67 0.00 0.00 1.00 0.67 0.67 0.00 0.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 0.00 1.00 40 1 52 34 33 30 29 12 57 119 54 42 38 88 40 87 30 29 18 89 115 34 33 92 87 2 90 10 55 56 85 91 53 50 26 28 91 27 98 84 20 H H H H H H H H H Cu H H H C H C H H H C C H H C C H C H H H C C H H H H C H C C H 2.702 0.00 204 A 9.41 7.03 6.21 4.58 3.39 2.99 2.86 2.79 -2.76 2.74 2.74 2.58 2.53 -2.27 2.25 2.22 2.22 2.20 2.16 2.11 2.06 2.01 2.01 1.96 1.84 1.81 1.70 1.63 -1.54 -1.45 -1.43 -1.34 -1.33 1.32 1.30 1.26 1.20 1.12 1.09 1.07 1.06 -1.05 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 2 2 S S S S P:y S P:y S S S P:y S S S P:y S P:z S S S S S P:z P:z P:y P:z S P:y S S P:z P:z S S P:x S S S S S S P:z -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -5.593 -6.661 12.567 -6.661 -5.593 -14.091 10.544 12.567 -5.593 10.544 -5.593 10.544 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 12.567 12.567 11.972 11.972 12.567 -6.661 -5.593 -14.091 -6.661 -6.661 -14.091 -6.661 10.544 11.972 1.00 1.00 1.00 1.00 0.67 0.00 0.67 1.00 0.00 1.00 0.67 2.00 0.00 0.00 0.67 0.00 0.67 0.00 1.00 1.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.67 2.00 1.00 1.00 2.00 1.00 0.00 0.00 43 41 39 44 95 43 100 54 106 38 96 99 44 99 99 41 97 39 40 47 106 96 98 101 97 95 59 98 102 97 106 99 96 49 100 97 58 36 102 22 38 97 H H H H C H C H C H C C H C C H C H H H C C C C C C H C C C C C C H C C H H C H H C 2.747 0.00 205 A 6.89 6.17 5.52 3.99 3.52 3.24 3.10 2.63 2.26 2.09 2.02 1.98 1.85 1.85 -1.81 1.81 -1.73 1.66 1.64 1.63 1.61 1.59 1.51 -1.36 1.32 1.31 1.22 1.22 1.20 1.18 1.12 1.11 1.07 1.06 1.04 -1.04 -1.04 3 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 S S S S S P:x S S P:y S P:x P:y S P:y 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 12.567 -6.661 12.567 10.544 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 -6.661 -14.091 -6.661 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 12.567 11.972 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 1.00 0.67 2.00 2.00 0.67 2.00 0.67 0.67 0.00 0.00 119 20 4 30 22 31 15 13 57 4 34 22 41 50 79 32 77 20 43 39 26 48 15 92 23 52 79 54 117 77 92 80 91 73 89 118 92 Cu H H H H H H H H H H H H H C H C H H H H H H C H H C H C C C C C C C C C 2.806 0.00 206 A 4.22 3.80 3.77 3.74 3.65 3.48 3.26 2.90 2.85 2.76 2.73 2.12 -2.07 2.04 1.97 1.84 -1.72 1.68 1.64 1.50 -1.49 1.42 1.38 1.38 1.38 1.33 1.31 1.30 1.26 1.25 1.22 1.21 1.14 -1.12 1.11 -1.06 1.05 1.04 1.03 1.02 -1.01 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 2 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 2 S S S S S S S S P:y S S S S S S S S S P:y S S P:x S S S S S S S S P:x S P:z S S S S P:y S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 12.567 -6.661 -14.091 -6.661 12.567 -6.661 -5.593 -6.661 12.567 -5.593 10.544 10.544 10.544 -6.661 -6.661 10.544 -6.661 10.544 -5.593 -14.091 -0.001 12.567 -14.091 12.567 -6.661 -5.593 -6.661 -14.091 12.567 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 2.00 1.00 0.00 1.00 0.67 1.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67 2.00 0.00 0.00 2.00 0.00 1.00 0.67 1.00 2.00 0.00 23 30 18 34 33 49 29 51 119 56 16 24 113 50 113 13 80 1 78 35 117 79 33 34 30 21 22 49 19 29 115 80 119 78 117 91 11 77 17 91 90 H H H H H H H H Cu H H H C H C H C H C H C C H H H H H H H H C C Cu C C C H C H C C 2.820 0.00 207 A 4.41 4.39 3.62 2.49 2.39 2.13 2.13 2.07 2.06 1.88 1.77 1.74 1.67 1.61 1.59 1.58 1.53 1.46 1.44 1.43 1.42 1.38 1.30 1.29 1.28 1.22 -1.21 -1.18 1.09 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 2 2 1 1 1 S S P:y P:y P:y P:z S S P:y P:y S S P:y S S P:y S S P:y P:y P:y P:z S S P:z P:y S S P:y S P:y -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 12.567 12.567 -5.593 -6.661 -5.593 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.00 0.00 0.67 1.00 0.67 51 46 107 102 108 114 5 59 112 101 56 54 110 40 15 105 38 57 95 106 104 111 39 44 104 103 67 116 109 45 100 H H C C C C H H C C H H C H H C H H C C C C H H C C C C C H C 2.884 0.00 208 A 4.80 4.51 4.10 3.92 3.63 3.42 3.30 3.01 2.93 2.46 2.07 1.83 1.76 1.69 1.60 1.51 1.50 1.47 1.44 1.43 1.39 1.35 1.34 1.33 1.31 1.25 -1.18 1.18 1.18 1.11 1.10 1.09 1.09 1.07 1.07 1.06 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 S S P:x P:x P:x P:x P:x S P:x S P:x P:x P:x P:x S P:x P:z S P:z S P:y P:z S P:z P:y P:z P:y P:y S S P:z S P:x S P:y S P:x S -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 1.324 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 11.972 -5.593 -6.661 -6.661 -5.593 10.544 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.00 0.67 1.00 1.00 0.67 0.00 0.67 1.00 0.67 1.00 0.67 1.00 10 26 86 84 83 85 81 51 82 17 76 87 89 74 119 91 87 20 76 11 80 71 33 81 81 86 80 85 22 52 75 10 88 50 68 34 92 13 H H C C C C C H C H C C C C Cu C C H C H C C H C C C C C H H C H C H C H C H 2.933 0.00 209 A 5.88 4.19 3.34 3.15 2.67 2.03 1.98 1.85 1.75 1.68 1.64 1.59 1.55 1.50 1.44 1.43 1.43 1.33 1.32 -1.31 -1.30 1.29 1.21 1.16 1.14 1.14 1.09 1.07 1.07 1.04 1.04 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 S S S S S P:z S S P:x P:x P:z S S P:x S S S P:x S P:x S S P:x S P:x S P:y S P:x S P:y 1.324 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 -5.593 -6.661 11.972 12.567 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.00 1.00 0.67 1.00 0.00 0.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 119 60 59 20 23 115 57 52 72 116 73 10 17 76 3 20 29 74 11 116 78 33 80 25 84 22 101 54 71 41 102 Cu H H H H C H H C C C H H C H H H C H C C H C H C H C H C H C 2.964 0.00 210 A 6.77 6.10 4.85 4.48 -4.09 3.78 3.40 2.52 2.43 2.30 2.28 2.11 2.01 1.93 1.75 1.62 1.58 1.37 1.36 1.33 1.29 1.28 -1.27 1.26 1.22 -1.16 1.12 1.05 1.05 1.04 1.02 1.02 1 1 1 1 2 1 3 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 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:z P:x S S S S S P:y -6.661 -6.661 -6.661 -6.661 12.567 -6.661 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -14.091 -6.661 10.544 -6.661 -14.091 -6.661 -6.661 -6.661 -6.661 12.567 -14.091 -5.593 11.972 -6.661 -6.661 10.544 -14.091 -6.661 -5.593 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 2.00 0.67 0.00 1.00 1.00 0.00 2.00 1.00 0.67 54 55 44 22 117 53 119 40 18 42 14 6 54 117 39 55 29 102 20 23 33 45 102 97 118 79 57 56 44 100 46 114 H H H H C H Cu H H H H H H C H H H C H H H H C C C C H H H C H C