AMS 2021.101 r94406 2021-05-14 2024-08-02T15:21:49.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 801.408322 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 2688.52601165 7110.39014818 Tetrahydrofuran DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H -0.39058559339107 3.7838096042398 2.29628303319195 adf.R=1.30 H 0.49467454883299 2.54412493983323 3.22005409404009 adf.R=1.30 N 1.93102046378077 4.13062866049156 6.38546613490054 adf.R=1.83 C 2.95257859230459 4.85864935437065 6.82859975355369 adf.R=2.00 C 4.19290929191047 4.29688877293485 7.17585042078689 adf.R=2.00 C 4.54118952800407 2.94099691209518 7.12376925183089 adf.R=2.00 N 3.67046488656129 1.97938649445684 6.80138441379654 adf.R=1.83 Cu 1.90519078569329 2.20501885060643 6.28505404870001 adf.R=1.883 C 2.76370565062561 6.34982292662204 6.93049146851012 adf.R=2.00 H 2.05092382402514 6.59630474832809 7.73277149533466 adf.R=1.30 C 5.95345804464862 2.52506636382895 7.43414672234044 adf.R=2.00 H 7.42631617158818 -11.03654935662584 3.69096541868511 adf.R=1.30 H 2.33607690079573 6.7364295880264 5.9935976266875 adf.R=1.30 H 3.71288269744589 6.85918826785501 7.13518422383329 adf.R=1.30 H 4.96980063617079 4.9886822713747 7.49446351868206 adf.R=1.30 H 6.47079510958545 2.21395512211571 6.51261798552425 adf.R=1.30 H 5.95435560415429 1.65699148394445 8.110594462925629 adf.R=1.30 H 6.51888619932468 3.34611304592369 7.89053287273736 adf.R=1.30 C 4.06958845384051 0.66223065078909 6.48980883125988 adf.R=2.00 C 4.65118012781494 0.38585100405864 5.22492590032954 adf.R=2.00 C 3.82247212861122 -0.36539270548252 7.43219624507588 adf.R=2.00 C 4.99312652561282 -0.93045980998254 4.93909637638192 adf.R=2.00 C 4.81099344099499 1.48793012671062 4.193277410017 adf.R=2.00 C 4.18661473936837 -1.66547667137119 7.09832676353238 adf.R=2.00 C 3.13743776114958 -0.04940437963775 8.7473529515587 adf.R=2.00 C 4.77720205979978 -1.97006059333378 5.8614640436601 adf.R=2.00 H 5.46796332708451 -1.16441883705415 3.98666386847433 adf.R=1.30 C 6.07636729831012 1.34450667250878 3.3394996681991 adf.R=2.00 H 4.87371686656595 2.4509850177921 4.72446623874825 adf.R=1.30 C 3.55080687140289 1.54902990803822 3.3103699682926 adf.R=2.00 H 3.98482285764747 -2.4735863449495 7.80199693730615 adf.R=1.30 H 3.17461184844709 1.0441952957545 8.88077092899645 adf.R=1.30 C 3.83546143962065 -0.69471484691431 9.95165997929108 adf.R=2.00 C 1.656672683157 -0.46047154927184 8.66936573315547 adf.R=2.00 C 5.16521776361829 -3.35289768611115 5.53397636057283 adf.R=2.00 H 6.20295058421422 2.23854914576222 2.71052292853817 adf.R=1.30 H 6.01789228758674 0.47413205733799 2.6679201548353 adf.R=1.30 H 6.9708415050024 1.232423633444 3.97095783340969 adf.R=1.30 H 3.61787045536194 2.38058989297722 2.59310369361218 adf.R=1.30 H 2.64704199963343 1.70859496737977 3.92136868583503 adf.R=1.30 H 3.41700562494024 0.6074923733743 2.75465980954522 adf.R=1.30 H 3.76179804489082 -1.79282485812378 9.921829895062571 adf.R=1.30 H 3.36224985309583 -0.35452682505054 10.88537066756245 adf.R=1.30 H 4.90127417441749 -0.4224389675172 9.98085753497722 adf.R=1.30 H 1.17144274966783 -0.00066371435875 7.79391998280445 adf.R=1.30 H 1.11402017667845 -0.14322097497045 9.5726908034458 adf.R=1.30 H 1.56060874946412 -1.55291036203696 8.563098736688451 adf.R=1.30 C 5.70457033095949 -4.20311925272983 6.51597080717715 adf.R=2.00 C 5.01441599390721 -3.85879229232931 4.23049121141825 adf.R=2.00 C 6.08326516214504 -5.50439613660632 6.20491142411298 adf.R=2.00 H 5.87093203821986 -3.82653781179148 7.52661127989547 adf.R=1.30 C 5.39036099017796 -5.16108840581897 3.92102594028945 adf.R=2.00 H 4.56094816893922 -3.23718104392519 3.45663535386315 adf.R=1.30 C 5.93459725685987 -6.00843328916449 4.90148796324146 adf.R=2.00 H 6.53707049989655 -6.12881968257424 6.97642977188567 adf.R=1.30 H 5.22851243445432 -5.53939072647206 2.91019963630501 adf.R=1.30 C 6.34225373247836 -7.38813557738084 4.56986387632747 adf.R=2.00 C 6.08617922443463 -8.44618971782652 5.45877069277908 adf.R=2.00 C 6.99648760998722 -7.66988414401189 3.35830398364946 adf.R=2.00 C 6.47238440361926 -9.7486345237712 5.14366064989737 adf.R=2.00 H 5.55575494551133 -8.250109540221549 6.39249497361632 adf.R=1.30 C 7.38405654036874 -8.972398099321641 3.04547555133797 adf.R=2.00 H 7.22787708797439 -6.85638170984607 2.6682294915082 adf.R=1.30 C 7.12323752659841 -10.01693475747764 3.9364275504836 adf.R=2.00 H 6.25680955233515 -10.56025341112415 5.84139148914679 adf.R=1.30 H 7.90032026894527 -9.17171030453359 2.10428359107324 adf.R=1.30 H 0.65519281252037 2.38569491954519 8.48666600470361 adf.R=1.30 H 2.04263904065479 5.82734297433821 2.15960535779109 adf.R=1.30 H 1.66292077696264 6.71545422224784 3.66165248540782 adf.R=1.30 H 0.360766279904 6.30031707256425 2.52042496031544 adf.R=1.30 H 1.29992301718832 3.39910307236238 1.89018743827886 adf.R=1.30 C -7.61317026440694 6.64868345171394 4.89780731779948 adf.R=2.00 C -8.49669478655168 6.79367898373146 5.98108295716139 adf.R=2.00 C -9.8333635966519 7.130083879084 5.76884616840531 adf.R=2.00 C -10.31100398005899 7.32798640976533 4.47050859326844 adf.R=2.00 C -9.44152616824633 7.1865049158307 3.38573830873781 adf.R=2.00 C -8.10492833435363 6.84909297222971 3.59652212368953 adf.R=2.00 H -8.138872478551139 6.61556420284441 6.99689128015936 adf.R=1.30 H -10.5077447580066 7.22995528599251 6.62164261545095 adf.R=1.30 H -11.35717703347258 7.59208661588706 4.30471890888192 adf.R=1.30 H -9.804261185726959 7.34846600495575 2.36875275165442 adf.R=1.30 H -7.42706194932757 6.76790240802999 2.74480777417922 adf.R=1.30 H -6.08253207826039 4.91437104746229 3.45945372390337 adf.R=1.30 C -6.19690520820378 6.29554504742383 5.1216148225215 adf.R=2.00 C -5.4728717989834 6.8559975585204 6.18772520690959 adf.R=2.00 C -4.13858021961304 6.52547680860335 6.39780498644078 adf.R=2.00 C -3.47457974396948 5.62428842355829 5.54729010178552 adf.R=2.00 C -4.19840796067428 5.06458082481542 4.48003845487271 adf.R=2.00 C -5.53399779644645 5.39233334585868 4.27298800980624 adf.R=2.00 H -5.95162104196565 7.58915246229328 6.83911814446757 adf.R=1.30 H -3.590967017566 7.00666830879405 7.21003693901971 adf.R=1.30 H -2.24824606603904 5.20857095334532 7.91105321033924 adf.R=1.30 H -3.72078569693648 4.33396441848614 3.82482983031723 adf.R=1.30 C -2.05880841270035 5.28073963755007 5.76857407287989 adf.R=2.00 C -1.18309901855523 5.10995022515626 4.68478423063535 adf.R=2.00 C 0.15601699987738 4.77837813011145 4.87436840070361 adf.R=2.00 C 0.63094184714906 4.62887418465523 6.19978373179899 adf.R=2.00 C -0.22776039735711 4.79318574632035 7.31521575463121 adf.R=2.00 C -1.55910772670917 5.11775643637973 7.07154219294578 adf.R=2.00 H -1.55541756053572 5.27001432802068 3.6720646633954 adf.R=1.30 C 1.09030532360022 4.60295185954781 3.69099079430301 adf.R=2.00 N 0.0781106768752 1.60260745505705 5.80660536160862 adf.R=1.83 C 0.26620602700084 4.52952003731565 8.72836875002826 adf.R=2.00 C 0.59030339456131 3.52079131075356 2.72246810692773 adf.R=2.00 H 2.06547330641234 4.27647245457717 4.08824464472513 adf.R=1.30 C 1.30251533706104 5.94296821767306 2.96623466619001 adf.R=2.00 H 1.35433057822048 4.69765290955633 8.74857706973361 adf.R=1.30 C 0.043249185743 3.05428364049001 9.11157563658208 adf.R=2.00 C -0.36664251510933 5.4679763019427 9.763913369395009 adf.R=2.00 H -0.27828836718439 6.5198351759717 9.452091253859811 adf.R=1.30 H 0.14032693030868 5.34682716224564 10.73292221265767 adf.R=1.30 H -1.43315255974318 5.2428648668503 9.91907977181619 adf.R=1.30 H -1.01556893722834 2.7741717279585 8.99442803352612 adf.R=1.30 H 0.34037550822837 2.87903152571791 10.15693220855313 adf.R=1.30 H -0.44338779707932 2.34918398043871 5.32011102629358 adf.R=1.30 H -0.49140157236455 1.3722111140736 6.63460690546979 adf.R=1.30 H 0.03025657780929 0.7718791969059799 5.19874009483794 adf.R=1.30 End BondOrders 1 104 1.0 2 104 1.0 3 4 1.5 3 97 1.0 4 5 1.5 4 9 1.0 5 6 1.5 5 15 1.0 6 7 1.5 6 11 1.0 7 19 1.0 8 3 1.0 8 7 1.0 8 102 1.0 9 10 1.0 9 13 1.0 9 14 1.0 11 16 1.0 11 17 1.0 11 18 1.0 12 64 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108 113 1.0 108 114 1.0 109 110 1.0 109 111 1.0 109 112 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 801.408322 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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 S S P:y P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 71 70 74 72 76 86 85 84 62 66 92 83 82 106 107 110 109 69 90 91 75 105 73 61 99 104 100 88 89 64 81 69 C C C C C C C C N C C C C C C C C C C C C C C N C C C C C C C C -20.470 2.00 14 A 20.57 20.39 14.02 13.99 5.63 5.62 5.03 4.94 4.81 4.45 -2.51 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 111 112 109 107 113 115 116 114 110 106 108 C C C C C C C C C C C -20.423 2.00 15 A 21.17 20.36 14.03 13.87 5.73 5.49 5.04 4.90 4.69 4.34 -2.32 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 75 73 71 70 80 78 79 77 72 74 69 C C C C C C C C C C C -20.309 2.00 16 A 10.32 10.09 9.45 4.61 4.18 3.98 3.86 3.83 3.50 3.10 3.08 3.02 2.78 2.24 2.24 2.24 2.24 2.07 1.89 1.62 1.55 1.49 1.35 1.21 1.18 1.17 1.13 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 105 99 102 76 86 96 81 112 111 64 65 93 108 100 97 95 104 109 107 92 66 73 69 87 106 115 75 110 113 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 -20.217 2.00 17 A 10.35 10.21 8.24 4.83 4.50 4.47 4.35 4.33 3.74 3.14 2.55 2.43 2.43 2.32 2.26 2.06 1.98 1.97 1.91 1.80 1.62 1.61 1.53 1.38 1.27 1.26 1.24 1.20 1.15 1.07 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S 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 73 75 92 99 102 87 105 70 90 91 71 112 111 85 84 96 66 93 69 78 80 82 83 77 109 79 107 97 95 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -19.597 2.00 18 A 11.27 11.01 9.33 7.72 5.11 5.00 4.40 4.34 4.31 3.89 3.28 3.24 3.11 3.08 3.07 2.97 2.89 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 -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 2.00 111 112 93 96 115 113 114 116 99 105 103 101 102 97 95 110 106 C C C C C C C C C C C C C C C C C -19.557 2.00 19 A 10.66 9.83 9.78 8.78 4.95 4.43 4.37 4.32 3.80 3.72 3.63 3.62 3.58 3.57 3.44 3.44 3.05 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 -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 87 73 75 92 76 86 78 80 77 79 72 83 82 74 90 91 81 C C C C C C C C C C C C C C C C C -19.506 2.00 20 A 18.22 8.83 7.31 5.51 4.24 3.70 3.33 3.26 3.07 2.52 2.48 2.37 2.12 1.95 1.63 1.56 1.54 1.31 1.22 1.22 1.21 1.17 1.15 -1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S S S P:x S P:y S S S S S S S S P:x S P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -18.911 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 0.67 65 64 66 108 69 67 62 61 68 75 73 93 61 96 62 111 112 105 77 79 106 110 80 64 78 64 C C C C C C N N C C C C N C N C C C C C C C C C C C -19.093 2.00 21 A 12.50 12.50 11.51 11.50 11.22 11.18 9.63 9.62 2.40 2.23 1.67 1.66 -1.55 -1.54 1.51 1.51 -1.22 -1.19 1.15 1.14 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 S S S S S S S S P:z P:z S S P:z P:z S S P:z P:z S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 11.972 11.972 -6.661 -6.661 11.972 11.972 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 104 100 98 94 101 103 95 97 93 99 45 46 99 93 44 40 102 96 47 49 41 43 C C C C C C C C C C H H C C H H C C H H H H -19.073 2.00 22 A 12.37 12.36 11.73 11.71 10.44 10.42 10.38 10.36 2.35 2.33 1.60 1.60 -1.59 1.59 1.58 -1.52 -1.26 1.19 1.18 -1.17 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 S S S S S S S S P:z P:z S S P:z 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 -6.661 -6.661 11.972 -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 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 88 89 85 84 91 90 83 82 87 86 31 32 86 30 29 87 81 34 33 92 27 28 C C C C C C C C C C H H C H H C C H H C H H -18.956 2.00 23 A 7.40 7.23 6.68 5.84 5.18 4.45 3.49 3.22 3.15 3.07 2.85 2.82 1.66 1.59 1.53 1.52 1.31 1.27 1.26 1.21 1.11 1.05 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 S S S S S S S S S S S S P:y S P:x S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 69 66 108 68 64 67 93 96 105 87 76 92 62 75 61 73 79 77 111 112 116 114 80 107 C C C C C C C C C C C C N C N C C C C C C C C C -18.908 2.00 24 A 12.72 12.67 12.16 12.11 11.40 11.34 9.98 9.93 1.53 1.53 -1.43 1.27 1.26 -1.14 -1.03 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 S S S S S S S S S S P:z S S P:z P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 11.972 -6.661 -6.661 11.972 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 97 95 94 98 101 103 100 104 43 41 96 47 49 102 93 C C C C C C C C H H C H H C C -18.887 2.00 25 A 12.22 12.17 11.94 11.87 11.29 11.24 10.86 10.80 1.44 1.43 -1.36 1.36 1.36 -1.21 1.14 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 S S S S S S S S S S P:z S S P:z P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 11.972 -6.661 -6.661 11.972 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 82 83 91 90 88 89 84 85 34 33 81 27 28 92 81 C C C C C C C C H H C H H C C -18.600 2.00 26 A 6.21 5.50 5.36 5.26 4.77 4.69 3.66 2.59 2.56 2.32 2.27 2.21 2.19 2.18 1.98 1.96 1.96 1.83 1.80 1.71 1.71 1.59 1.52 1.51 1.29 1.23 1.21 1.21 1.17 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -18.911 -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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 92 96 87 81 102 93 65 84 85 104 100 88 62 89 61 98 94 86 67 99 68 76 70 71 109 91 90 105 107 95 97 C C C C C C C C C C C C N C N C C C C C C C C C C C C C C C C -18.403 2.00 27 A 10.00 9.72 4.75 4.38 4.35 4.32 4.11 3.78 3.05 2.69 2.54 2.15 2.13 1.95 1.88 1.81 1.76 1.75 1.69 1.65 1.52 1.51 1.48 1.41 1.32 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S P:x S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -5.593 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.67 2.00 68 67 102 66 96 64 81 92 93 87 99 62 86 104 100 61 98 94 84 85 88 89 10 6 66 110 C C C C C C C C C C C N C C C N C C C C C C H H C C -18.181 2.00 28 A 19.66 19.22 10.79 10.46 6.05 5.43 3.99 3.56 3.21 2.98 -1.93 1.77 1.13 1.09 1.03 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S S S S S S P:z P:z S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00 1.00 1.00 106 110 109 107 115 113 114 116 111 112 105 105 57 50 39 48 C C C C C C C C C C C C H H H H -18.102 2.00 29 A 19.74 19.59 10.75 10.71 5.12 4.98 4.32 4.11 3.16 3.06 -1.80 1.66 1.04 1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S P:z P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00 74 72 71 70 78 80 79 77 75 73 76 76 11 13 C C C C C C C C C C C C H H -17.739 2.00 30 A 9.92 7.71 4.18 3.99 3.76 3.72 3.27 3.21 2.91 2.58 2.54 2.39 2.11 2.06 1.54 1.53 1.53 1.51 1.51 1.50 1.49 1.44 1.42 1.41 1.40 1.39 1.36 1.33 1.28 1.24 1.18 1.18 1.13 1.08 1.08 1.08 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 1 1 1 1 1 1 S S S S S S S S S P:y S P:x S S S S S S S S S S S S S S S S S S P:y S S S S P:x S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -5.593 -18.911 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -7.381 -6.661 -6.661 -14.091 -14.091 -7.381 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 2.00 67 68 69 108 105 76 86 99 61 64 62 66 92 96 83 82 101 103 81 107 6 72 74 109 102 110 70 71 3 106 62 5 10 88 89 61 98 94 C C C C C C C C N C N C C C C C C C C C H C C C C C C C H C N H H C C N C C -17.639 2.00 31 A 8.43 8.16 4.66 4.22 4.15 3.51 3.49 3.35 3.22 3.11 2.12 2.01 1.91 1.90 1.86 1.83 1.79 1.72 1.72 1.71 1.53 1.53 1.34 1.29 1.22 1.18 1.12 1.11 1.10 1.10 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 1 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 S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -18.911 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -6.661 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 67 68 76 105 69 86 108 62 61 99 92 66 70 71 96 107 109 64 83 82 101 103 72 74 6 81 10 110 88 89 3 106 C C C C C C C N N C C C C C C C C C C C C C C C H C H C C C H C -17.178 2.00 32 A 21.05 14.87 13.92 3.65 3.31 2.42 2.19 2.19 2.17 2.06 2.04 2.00 1.80 1.72 1.58 -1.16 1.10 1.09 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S P:y P:y P:x S S S S P:x S S S S P:y S S S S -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -14.091 -6.661 -6.661 11.972 -14.091 -6.661 -14.091 -14.091 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 2.00 1.00 1.00 0.00 2.00 1.00 2.00 2.00 65 68 67 66 64 64 8 3 9 5 66 105 76 10 6 64 99 7 109 107 C C C C C C H H H H C C C H H C C H C C -17.037 2.00 33 A 22.52 22.06 9.14 8.15 4.47 3.86 2.98 2.72 2.68 2.52 2.00 1.70 1.68 1.59 1.30 1.20 -1.19 1.18 1.16 1.16 1.07 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 P:y S S S S S S S P:x S S P:z P:y S S S S -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 11.972 -14.091 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.00 2.00 1.00 1.00 1.00 116 115 79 80 112 53 54 56 55 57 35 25 75 23 24 112 112 114 21 22 26 C C C C C H H H H H H H C H H C C C H H H -17.023 2.00 34 A 25.05 24.20 6.77 6.13 6.03 4.17 3.56 3.29 3.16 3.08 2.94 -1.79 1.73 1.21 1.19 1.06 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S P:y S S S S S S S S P:y P:x S S S -14.091 -14.091 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 -5.593 -6.661 -6.661 -6.661 2.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 113 114 111 77 78 37 2 39 36 1 38 111 73 19 18 17 C C C C C H H H H H H C C H H H -16.954 2.00 35 A 15.47 13.32 11.05 8.55 4.58 4.12 4.04 3.72 3.51 2.70 2.06 1.96 1.89 1.65 1.62 1.55 1.45 1.41 1.24 1.19 1.15 1.13 -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 2 1 S S S S S S P:x S S S S S S P:x S S S S S S P:z P:y P:x S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 11.972 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 77 78 79 80 114 116 73 113 115 17 15 16 23 75 20 22 19 21 18 24 75 111 73 26 C C C C C C C C C H H H H C H H H H H H C C C H -16.938 2.00 36 A 14.55 11.84 11.73 10.16 5.38 5.34 3.17 2.98 2.74 2.32 2.06 1.77 1.77 1.66 1.56 1.42 1.41 1.39 1.30 1.21 1.16 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:x P:x S S S S S S S S S S S S P:y S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 80 78 79 77 116 115 113 73 75 114 23 17 26 24 22 20 21 25 15 16 18 112 19 C C C C C C C C C C H H H H H H H H H H H C H -16.173 2.00 37 A 4.49 4.35 4.17 3.32 3.02 2.54 2.51 2.46 2.27 2.20 2.00 1.98 1.87 1.84 1.79 1.67 1.57 1.55 1.52 1.50 1.49 1.43 1.37 1.33 1.31 1.25 1.16 1.12 1.11 1.10 1.09 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:x S S S S S P:y S S S S S S S S P:x P:x S P:x S S P:x P:x S S S S S P:x -14.091 -14.091 -14.091 -14.091 -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 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 0.67 2.00 1.00 2.00 2.00 2.00 0.67 102 96 99 108 61 81 92 86 106 68 62 94 69 98 67 93 64 100 66 93 105 105 97 110 103 101 104 89 42 88 104 74 107 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 H C C C C -16.035 2.00 38 A 5.47 4.19 3.37 3.08 2.68 2.50 2.48 2.42 2.36 2.32 2.16 1.95 1.95 1.73 1.64 1.59 1.58 1.56 1.54 1.50 1.49 1.43 1.39 1.35 1.33 1.25 1.24 1.23 1.16 1.09 1.06 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:z S P:z S P:z S P:z S S S P:x P:x S S S S P:z S S S S S P:x S S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -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 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 1.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 106 100 81 92 103 107 65 105 86 102 109 108 69 99 94 102 113 101 107 87 50 96 72 111 88 115 84 89 97 104 99 74 91 C C C C C C C C C C C C C C C C C C C C H C C C C C C C C C C C C -16.024 2.00 39 A 6.00 4.97 3.62 3.20 2.85 2.72 2.42 2.41 2.16 2.06 1.98 1.98 1.97 1.94 1.85 1.76 1.72 1.66 1.59 1.57 1.55 1.48 1.44 1.29 1.23 1.18 1.17 1.15 1.14 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 S S P:z S S S P:z S S S P:z P:x S S S P:x S S P:z S S S S P:z P:x S S S S S P:x -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -6.661 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 1.00 2.00 2.00 0.67 0.67 2.00 1.00 2.00 2.00 2.00 0.67 110 104 105 101 109 115 102 107 81 74 108 109 92 98 65 103 102 85 99 96 48 86 95 93 100 69 45 89 99 113 94 C C C C C C C C C C C C C C C C C C C C H C C C C C H C C C C -15.978 2.00 40 A 5.45 5.27 5.17 4.88 4.66 4.44 4.16 3.89 3.89 3.71 3.36 3.20 3.10 2.84 2.10 2.09 1.91 1.70 1.51 1.49 1.41 1.31 1.27 1.20 1.18 1.16 1.10 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 1 1 S P:z P:z S S S P:z S S S S P:z S S P:z P:z S S P:y S S S S S P:y S P:y S S P:z -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -5.593 -14.091 -6.661 -6.661 -6.661 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 1.00 0.67 2.00 1.00 1.00 1.00 2.00 0.67 2.00 0.67 2.00 1.00 0.67 72 81 76 84 70 71 86 74 83 78 85 69 82 80 87 73 91 11 70 90 13 28 29 73 82 88 71 75 27 75 C C C C C C C C C C C C C C C C C H C C H H H C C C C C H C -15.644 2.00 41 A 7.04 7.03 6.63 5.10 4.59 4.56 3.95 3.89 3.82 3.79 3.73 2.00 1.82 1.81 1.80 1.74 1.74 1.71 1.69 1.54 1.50 1.48 1.39 1.39 1.34 1.29 1.28 1.25 1.25 1.19 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S S S P:z P:z S S S S P:z S P:x S P:x S S S S S P:x P:x S S P:x P:x S S S P:z -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -6.661 -5.593 -14.091 -6.661 -6.661 -6.661 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 2.00 0.67 1.00 0.67 2.00 1.00 1.00 1.00 2.00 0.67 0.67 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 93 97 95 94 98 99 96 110 103 101 106 108 115 94 43 98 100 41 40 44 109 109 107 104 112 100 104 113 107 111 111 C C C C C C C C C C C C C C H C C H H H C C C C C C C C C C C -15.613 2.00 42 A 6.82 6.56 6.39 5.00 4.68 4.26 4.17 4.14 3.56 3.30 3.28 2.08 2.06 1.93 1.76 1.72 1.70 1.64 1.62 1.61 1.55 1.55 1.53 1.45 1.36 1.35 1.30 1.29 1.24 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S S S P:z P:z S S S P:z P:y S S S S S P:y S S P:y P:y P:z S S S P:y S P:y -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -14.091 -6.661 -6.661 -14.091 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 0.67 1.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 0.67 0.67 0.67 2.00 2.00 2.00 0.67 2.00 0.67 90 91 87 89 88 72 74 86 92 83 82 78 69 88 33 70 34 32 80 71 71 31 70 89 73 73 75 85 84 84 85 C C C C C C C C C C C C C C H C H H C C C H C C C C C C C C C -15.387 2.00 43 A 4.22 3.65 3.59 3.50 3.25 2.72 2.42 2.36 2.10 2.05 2.04 1.97 1.91 1.87 1.82 1.36 1.30 1.22 1.21 1.17 1.16 1.15 1.13 1.11 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 1 1 1 1 1 P:x S S S S S S S S P:y S S S S S P:x S S S S S S S S P:x P:z -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -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 -5.593 -5.593 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 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 0.67 0.67 61 93 105 96 64 66 107 108 109 62 87 92 68 76 67 97 100 104 71 116 102 114 70 98 94 110 N C C C C C C C C N C C C C C C C C C C C C C C C C -15.197 2.00 44 A 4.75 3.99 3.74 3.71 3.33 2.93 2.87 1.81 1.79 1.70 1.58 1.54 1.52 1.45 1.42 1.40 1.34 1.26 1.22 1.18 1.10 1.08 1.07 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 S S S P:y S S S P:x S S S P:x P:z S S S S P:z S P:z P:z S S P:y P:y P:y -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -6.661 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 1.00 0.67 2.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 69 65 76 62 87 108 92 61 71 105 70 64 70 77 93 79 7 74 96 107 71 116 91 71 91 72 C C C N C C C N C C C C C C C C H C C C C C C C C C -15.038 2.00 45 A 7.00 6.93 6.89 6.71 5.79 5.74 5.52 5.48 4.88 4.58 2.58 2.06 1.86 1.76 1.75 1.74 1.74 1.73 1.69 1.64 1.63 1.63 1.61 1.60 1.56 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 S P:y P:x S S S S P:x S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 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82 28 29 30 83 32 31 90 87 86 72 C C C C C C C C C C C C C H H H C H H H C H H C C C C -14.829 2.00 47 A 5.35 4.83 4.72 4.23 2.97 2.87 2.41 2.37 2.34 2.32 2.29 2.29 2.25 2.17 1.87 1.86 1.84 1.83 1.75 1.60 1.45 1.45 1.22 1.17 1.14 1.12 1.11 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 S S S S S P:z S S S S S S S S P:z P:z P:z P:x S P:z P:x P:z P:x P:x S S S P:z P:z -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 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 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 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 93 112 111 96 99 98 114 116 115 95 113 97 101 103 109 94 95 94 102 100 97 111 105 107 42 41 43 97 107 C C C C C C C C C C C C C C C C C C C C C C C C H H H C C -14.783 2.00 48 A 4.91 4.68 4.68 3.90 3.20 2.54 2.52 2.51 2.34 2.33 2.23 2.21 2.18 2.13 2.07 1.91 1.84 1.71 1.66 1.59 1.52 1.40 1.25 1.19 1.11 1.10 1.10 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 S S S S S S S P:z S S S S S S S P:z P:y P:z P:z P:z P:z P:y P:z P:y S S P:z P:y S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 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 2.00 87 73 75 92 86 80 78 89 77 79 90 91 82 83 81 84 88 71 88 90 73 91 85 76 33 34 70 70 4 69 C C C C C C C C C C C C C C C C C C C C C C C C H H C C H C -14.507 2.00 49 A 3.34 3.09 2.59 2.09 1.98 1.91 1.90 1.81 1.75 1.65 1.54 1.51 1.49 1.47 1.40 1.37 1.30 1.25 1.19 1.19 1.18 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S P:y P:z P:z S P:z S S P:x P:z P:z P:z S S P:z P:y P:z P:z 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2.00 0.67 0.67 1.00 1.00 0.67 64 66 105 76 65 106 110 110 65 74 72 109 71 107 66 50 61 106 48 81 68 67 102 64 62 74 83 13 11 82 C C C C C C C C C C C C C C C H N C H C C C C C N C C H H C -13.543 2.00 52 A 4.03 3.28 3.11 3.10 2.99 2.67 2.28 2.11 1.95 1.92 1.82 1.75 1.74 1.69 1.67 1.62 1.61 1.60 1.57 1.46 1.44 1.40 1.36 1.36 1.36 1.34 1.32 1.29 1.27 1.22 1.22 1.10 1.06 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 P:x P:z S P:y P:z S P:x P:z P:y S S S S P:z P:x S P:x P:y S P:z S S P:z P:z P:z P:x P:x S S P:x P:z P:z P:x S S -7.381 -5.593 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -18.911 -6.661 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 2.00 1.00 1.00 0.67 0.67 2.00 0.67 0.67 1.00 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 2.00 1.00 61 106 50 62 110 48 93 107 69 65 105 7 13 94 99 106 108 108 11 97 74 66 72 98 70 64 112 110 72 111 74 95 96 62 43 N C H N C H C C C C C H H C C C C C H C C C C C C C C C C C C C C N H -13.510 2.00 53 A 5.86 5.45 4.50 3.90 3.49 3.21 2.85 2.82 2.49 2.49 2.35 2.35 2.21 2.00 1.88 1.77 1.71 1.69 1.67 1.45 1.37 1.33 1.32 1.31 1.20 1.13 1.06 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 1 1 1 1 1 P:x P:x P:z P:z P:z P:x P:z P:z S S S S P:z P:x P:z P:y S P:x S P:x S S S P:z S P:x P:y S S S -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 -7.381 -5.593 -7.381 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -14.091 -6.661 -6.661 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 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 2.00 1.00 1.00 93 99 94 97 98 96 104 95 41 43 44 40 100 61 101 62 49 95 47 98 42 46 45 103 13 108 69 65 11 7 C C C C C C C C H H H H C N C N H C H C H H H C H C C C H H -13.498 2.00 54 A 7.82 6.94 5.61 4.86 4.40 4.23 3.73 3.56 3.47 3.47 3.16 3.16 2.96 2.56 2.51 2.43 2.41 2.17 1.83 1.79 1.45 1.45 1.21 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 P:y P:y P:z P:z P:z P:y P:z P:z S S S S P:z P:z P:y S S P:y S P:z S S P:x P:x -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 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 87 86 88 91 89 92 85 90 33 34 32 31 84 82 90 28 27 89 4 83 29 30 91 88 C C C C C C C C H H H H C C C H H C H C H H C C -13.453 2.00 55 A 9.08 8.19 5.36 5.24 4.63 3.75 3.63 3.62 2.79 2.56 2.00 1.98 1.94 1.93 1.74 1.55 1.52 1.41 1.37 1.33 1.33 1.28 1.27 1.25 1.25 1.16 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:x P:x P:z S S P:y P:x S S P:y S S P:z P:x P:y P:x S S S S S S -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -6.661 -6.661 -6.661 -14.091 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 0.67 1.00 2.00 1.00 1.00 1.00 2.00 111 112 109 107 105 110 106 108 51 52 115 111 116 114 114 110 113 109 112 113 116 1 115 38 56 55 106 C C C C C C C C H H C C C C C C C C C C C H C H H H C -13.373 2.00 56 A 8.99 8.60 5.50 5.38 4.42 3.82 3.50 3.36 2.94 2.75 1.92 1.89 1.85 1.62 1.58 1.53 1.46 1.45 1.37 1.36 1.30 1.26 1.26 1.23 1.22 1.17 1.12 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 P:z P:y P:y P:z S S P:y S S P:y S P:x S S P:x P:x S S S P:y S S P:z P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -14.091 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 2.00 0.67 0.67 75 73 70 71 76 74 72 69 14 12 73 77 79 75 80 80 78 72 78 77 26 21 20 79 16 74 79 71 C C C C C C C C H H C C C C C C C C C C H H H C H C C C -12.839 2.00 57 A 5.42 3.50 3.07 2.80 2.50 2.44 2.24 2.15 1.93 1.93 1.90 1.70 1.62 1.59 1.58 1.57 1.39 1.36 1.35 1.31 1.27 1.23 1.16 1.10 1.05 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 1 1 P:y P:x P:y P:x P:y P:y P:z P:y S P:x P:z P:x P:x S S P:z P:x P:z P:y P:y P:y S S S S S P:y P:x -7.381 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -5.593 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 1.00 1.00 0.67 0.67 63 64 66 105 76 62 72 65 58 65 106 102 96 13 11 74 61 110 68 92 81 60 42 64 50 48 73 66 N C C C C N C C H C C C C H H C N C C C C H H C H H C C -12.695 2.00 58 A 31.33 11.40 4.23 3.34 2.28 2.08 2.07 1.94 1.73 1.66 1.39 1.36 1 1 1 1 2 1 1 1 1 1 1 1 P:y S S P:x S S P:x P:x P:z S P:x P:z -7.381 -6.661 -6.661 -5.593 10.544 -6.661 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 1.00 1.00 1.00 0.67 0.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 63 58 59 105 58 60 96 102 63 42 111 106 N H H C H H C C N H C C -12.659 2.00 59 A 47.25 13.66 12.96 2.70 2.57 2.26 1 1 1 2 2 1 P:z S S S S P:x -7.381 -6.661 -6.661 10.544 10.544 -7.381 1.00 1.00 1.00 0.00 0.00 1.00 63 59 60 59 60 63 N H H H H N -12.636 2.00 60 A 13.95 4.86 4.48 3.79 3.65 3.49 3.09 1.33 1.28 1.25 1.23 1.23 1.22 1.21 1.17 1.16 1.15 1.12 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:y P:y S S P:z P:x P:z P:x P:y P:x P:y P:z S S S P:z S -7.381 -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 -6.661 -5.593 -6.661 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 1.00 0.67 1.00 63 58 76 92 81 60 4 82 105 74 96 89 102 90 72 32 31 30 91 29 N H C C C H H C C C C C C C C H H H C H -12.431 2.00 61 A 3.70 3.20 3.13 2.63 2.39 2.01 1.99 1.98 1.96 1.93 1.92 1.83 1.79 1.67 1.63 1.58 1.51 1.48 1.47 1.47 1.40 1.37 1.32 1.30 1.28 1.25 1.21 1.17 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:z P:y P:x P:x P:y P:y P:x P:z P:z S P:x P:z P:x P:z P:x P:x S P:x P:z P:z P:z P:x P:y P:y P:x -5.593 -7.381 -5.593 -7.381 -7.381 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 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 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 0.67 108 63 64 61 63 65 109 62 62 66 69 70 69 59 106 105 111 109 61 108 58 100 66 76 107 112 75 71 67 C N C N N C C N N C C C C H C C C C N C H C C C C C C C C -12.415 2.00 62 A 4.05 3.78 3.35 2.79 2.60 2.37 2.29 2.04 2.01 1.75 1.75 1.73 1.69 1.68 1.60 1.58 1.54 1.43 1.27 1.22 1.15 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:x P:z P:y P:z P:x P:z P:z P:y P:x P:z P:x P:x P:z P:y P:y P:x P:y P:x S P:x P:x P:z S -7.381 -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 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 1.00 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 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 61 108 66 107 64 105 63 65 109 64 104 112 62 108 62 96 68 103 42 65 110 110 4 N C C C C C N C C C C C N C N C C C H C C C H -12.379 2.00 63 A 7.19 4.74 4.25 3.61 3.28 3.06 3.06 2.95 2.48 1.96 1.85 1.74 1.72 1.69 1.69 1.58 1.53 1.52 1.26 1.18 1.12 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 P:z P:y P:z P:z P:z P:y P:z P:y P:y P:z P:y P:x P:z P:z P:z P:y P:z P:z P:z P:z P:y P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 69 71 76 70 108 75 62 72 73 81 70 109 71 105 86 84 74 107 79 61 82 85 106 C C C C C C N C C C C C C C C C C C C N C C C -12.066 2.00 64 A 10.54 7.43 6.45 4.90 4.89 4.27 2.96 2.51 2.21 2.04 2.00 1.81 1.61 1.59 1.50 1.39 1.28 1.22 1.21 1.14 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:x P:x P:y P:x P:y P:y S S S P:y P:y S P:x S S S S S P:x P:y S S -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -18.911 -14.091 -7.381 -5.593 -6.661 -7.381 -14.091 -6.661 -14.091 -18.911 -6.661 -5.593 -5.593 -6.661 1.324 1.00 0.67 1.00 0.67 0.67 0.67 1.00 2.00 2.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 2.00 1.00 0.67 0.67 1.00 0.00 62 68 61 66 67 64 10 62 66 62 66 6 63 64 4 68 61 8 65 92 9 117 N C N C C C H N C N C H N C H C N H C C H Cu -11.967 2.00 65 A 5.80 4.04 4.01 3.74 3.73 3.60 3.13 3.10 3.03 3.00 2.97 2.71 2.70 2.69 2.57 2.49 2.48 2.47 2.42 2.36 2.33 2.19 2.15 1.77 1.47 1.40 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S P:x S S P:x P:x P:x S S S S S S S S P:x P:x -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 42 40 44 49 47 96 95 97 94 99 98 105 101 103 96 99 93 100 104 46 45 41 43 102 93 98 111 H H H H H C C C C C C C C C C C C C C H H H H C C C C -11.937 2.00 66 A 4.96 3.66 3.62 3.42 3.34 3.22 2.86 2.81 2.76 2.67 2.66 2.62 2.58 2.57 2.47 2.44 2.39 2.32 2.18 2.13 2.10 2.09 1.92 1.89 1.52 1.48 1.38 1.25 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 S S S S S S S S S S S P:y S S S S S S S S P:y P:y P:y S P:y S P:y P:y P:x -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -6.661 -6.661 -14.091 -14.091 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -7.381 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 0.67 0.67 2.00 0.67 2.00 1.00 0.67 0.67 4 31 32 27 28 92 90 91 88 86 89 76 82 83 29 30 84 85 33 34 86 87 92 81 73 87 61 89 66 H H H H H C C C C C C C C C H H C C H H C C C C C C N C C -11.881 2.00 67 A 6.32 5.67 5.27 5.27 4.72 4.42 3.96 3.80 3.73 3.08 2.95 2.57 2.04 1.96 1.92 1.71 1.53 1.24 1.19 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:x P:x 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 -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 93 97 99 96 94 101 103 95 102 100 104 98 111 112 102 98 95 100 103 C C C C C C C C C C C C C C C C C C C -11.851 2.00 68 A 6.10 5.72 5.11 4.87 4.84 4.07 4.06 3.52 3.51 2.70 2.59 2.38 2.19 1.84 1.49 1.36 1.29 1.27 1.18 1.14 1.08 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:z P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:x P:z P:x 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 81 82 90 83 84 85 89 73 75 89 90 89 84 81 90 83 C C C C C C C C C C C C C C C C C C C C C -11.430 2.00 69 A 6.80 4.66 4.36 4.00 3.53 2.94 2.47 2.45 2.28 2.22 2.22 2.11 2.00 1.84 1.45 1.41 1.41 1.36 1.34 1.29 1.24 1.23 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x S P:y S P:x P:y S D:x2-y2 P:x S S S P:x S S P:x P:y P:y P:z S P:y -7.381 -5.593 -7.381 -6.661 -5.593 -18.911 -5.593 -5.593 -6.661 -5.278 -5.593 -6.661 -18.911 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 1.00 0.67 1.00 1.00 0.67 2.00 0.67 0.67 1.00 2.00 0.67 1.00 2.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 61 67 62 6 64 61 67 108 10 117 68 50 62 48 64 11 13 69 66 68 106 108 74 N C N H C N C C H Cu C H N H C H H C C C C C C -11.293 2.00 70 A 6.16 5.70 5.52 5.15 4.76 4.66 3.99 3.57 3.53 3.40 3.25 3.24 3.09 2.44 2.39 1.86 1.81 1.62 1.58 1.54 1.25 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:x P:y P:x P:y P:z P:z P:x P:z P:x P:x P:x P:z P:z P:x P:y P:z P:x P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 96 97 94 93 104 99 98 93 95 98 95 102 101 100 103 103 100 111 102 99 112 97 94 C C C C C C C C C C C C C C C C C C C C C C C -11.269 2.00 71 A 4.87 4.61 4.46 4.00 3.76 3.74 3.68 3.65 3.59 3.36 3.27 3.21 2.78 2.37 2.17 2.00 1.92 1.85 1.75 1.63 1.57 1.47 1.34 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:y P:z P:y P:x P:y P:y P:y P:y P:z P:x P:y P:z P:y P:z P:z P:z P:y P:z P:z P:z P:z 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 88 92 91 87 89 82 90 85 81 86 73 87 84 86 89 90 78 91 83 88 84 83 77 87 81 C C C C C C C C C C C C C C C C C C C C C C C C C -11.254 2.00 72 A 3.24 3.09 2.40 2.22 2.15 1.59 1.59 1.53 1.46 1.42 1.37 1.32 1.13 1.09 1.08 1.03 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 P:y P:x P:x P:x S P:y S P:z S S S S P:x P:z P:z P:y P:z S S -5.593 -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 -6.661 -6.661 0.67 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 1.00 1.00 75 112 115 111 11 80 13 72 50 48 43 41 113 90 110 83 89 33 35 C C C C H C H C H H H H C C C C C H H -11.199 2.00 73 A 4.39 4.32 3.64 2.87 2.62 2.37 2.36 2.29 2.15 2.04 1.97 1.87 1.74 1.64 1.49 1.46 1.43 1.38 1.31 1.29 1.22 1.16 1.15 1.05 1.04 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:x S S S P:x P:z P:z P:z P:z P:x P:x P:z S P:x S S P:x P:y P:y P:y P:y P:x P:y -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 0.67 0.67 1.00 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 43 41 97 112 96 44 93 40 95 94 95 111 115 93 111 98 105 100 33 34 101 116 113 114 73 107 75 H H C C C H C H C C C C C C C C C C H H C C C C C C C -11.170 2.00 74 A 3.44 3.35 2.76 2.45 2.17 2.02 1.76 1.75 1.73 1.72 1.66 1.63 1.57 1.56 1.49 1.49 1.47 1.45 1.39 1.33 1.33 1.32 1.23 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:z P:z P:z S S S S S P:z P:y P:z P:y P:z P:z P:y P:y P:x P:z P:y S P:y P:x -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -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 -5.593 -14.091 -5.593 -5.593 1.00 1.00 0.67 0.67 0.67 0.67 1.00 2.00 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 0.67 2.00 0.67 0.67 33 34 92 91 90 75 31 87 45 32 46 89 87 73 70 104 80 85 90 79 88 73 76 84 99 H H C C C C H C H H H C C C C C C C C C C C C C C -11.090 2.00 75 A 3.62 3.19 2.58 2.35 2.15 2.14 2.11 2.08 1.87 1.52 1.51 1.36 1.19 1.15 1.14 1.14 1.13 1.12 1.11 1.10 1.09 1.08 1.07 1.06 1.04 1.04 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:z S P:z S P:x P:y S S S P:z S S S P:y S S P:y S P:y S P:z S P:y P:x P:z -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -14.091 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 2.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 0.67 0.67 0.67 112 115 45 47 104 46 101 49 116 113 27 28 102 111 34 33 35 115 55 30 116 2 75 52 82 99 109 110 73 C C H H C H C H C C H H C C H H H C H H C H C H C C C C C -11.059 2.00 76 A 3.79 3.48 3.31 2.98 2.76 2.76 2.46 2.39 2.32 1.89 1.82 1.66 1.58 1.57 1.48 1.43 1.35 1.35 1.33 1.32 1.31 1.25 1.18 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S P:z S P:z P:z P:z P:z S S P:y P:z P:y P:y P:z P:z S S P:x S P:y P:y -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -5.593 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 0.67 0.67 29 30 112 28 115 27 84 83 85 82 81 50 86 101 81 73 106 104 45 47 116 86 116 78 H H C H C H C C C C C H C C C C C C H H C C C C -11.023 2.00 77 A 5.90 5.12 4.90 4.52 4.19 3.92 3.48 3.01 2.76 2.04 2.03 1.91 1.82 1.72 1.69 1.63 1.58 1.47 1.46 1.32 1.24 1.14 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x S P:z P:z P:x S P:z S P:z S S P:z S S P:z P:x P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 111 110 113 114 107 48 103 100 106 46 111 39 112 38 1 115 49 36 110 109 116 102 114 C C C C C H C C C H C H C H H C H H C C C C C -10.980 2.00 78 A 7.67 4.50 4.29 4.12 3.52 3.22 3.17 3.00 2.59 2.36 2.22 2.04 2.04 2.02 1.85 1.73 1.72 1.51 1.50 1.44 1.41 1.23 1.16 1.16 1.15 1.15 1.14 1.13 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 P:y P:y P:y P:y S P:y P:z P:y P:z P:y P:z P:y P:z S S P:x P:z P:x S P:x P:z S P:z S P:x P:z P:z P:z S P:x -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 74 77 70 73 13 78 75 72 80 71 73 79 83 18 16 81 84 79 21 71 78 25 71 11 77 82 72 85 15 72 C C C C H C C C C C C C C H H C C C H C C H C H C C C C H C -10.945 2.00 79 A 3.87 3.57 3.09 2.39 2.12 2.08 1.88 1.87 1.81 1.79 1.76 1.71 1.63 1.59 1.55 1.50 1.46 1.44 1.43 1.41 1.40 1.39 1.37 1.35 1.31 1.16 1.14 1.13 1.07 1.05 1.02 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z S S P:x P:y P:x P:x S S P:z S P:x P:y S S P:z P:x P:z P:z P:x P:y P:z P:y S P:z P:z S S P:x S P:y -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 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 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 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 80 79 75 24 48 96 113 93 105 23 11 111 2 78 64 19 50 106 110 110 73 77 114 72 67 108 97 115 41 37 65 43 116 C C C H H C C C C H H C H C C H H C C C C C C C C C C C H H C H C -10.871 2.00 80 A 5.86 4.25 4.03 3.93 3.63 3.12 2.87 2.70 2.62 2.47 2.24 2.08 1.92 1.82 1.76 1.61 1.60 1.50 1.47 1.41 1.38 1.36 1.35 1.33 1.25 1.18 1.16 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:x S S S P:x S P:y P:y P:x P:y P:z P:x P:y P:y S S P:y P:y P:y P:x S P:z P:z S 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 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -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 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 116 75 77 73 78 53 17 35 112 19 73 115 115 114 111 79 113 112 23 24 78 79 80 80 37 77 112 12 14 C C C C C H H H C H C C C C C C C C H H C C C C H C C H H -10.762 2.00 81 A 8.17 7.13 4.60 4.32 4.00 3.86 3.53 3.50 3.42 3.38 3.18 3.13 3.07 2.93 2.77 2.71 2.64 2.62 2.12 1.89 1.84 1.60 1.44 1.34 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:z P:z P:x P:z S P:z P:x S S S S S P:z P:y P:y P:x P:x P:x P:x -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 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 94 97 40 104 43 98 100 98 101 44 95 95 46 45 49 41 47 103 103 100 100 103 101 104 C C H C H C C C C H C C H H H H H C C C C C C C -10.748 2.00 82 A 2.92 2.72 2.59 2.13 1.97 1.95 1.92 1.80 1.79 1.67 1.66 1.62 1.59 1.56 1.54 1.53 1.49 1.49 1.46 1.41 1.38 1.29 1.22 1.22 1.22 1.22 1.21 1.18 1.17 1.16 1.16 1.16 1.14 1.14 1.13 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:z P:y P:x P:x P:x P:z P:z P:y P:x P:x S P:z P:z P:z P:x P:z P:x P:z P:x S S P:z P:x S S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 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 1.00 1.00 0.67 0.67 1.00 1.00 0.67 92 76 87 86 69 81 62 67 105 96 98 64 66 68 108 95 73 116 93 78 4 106 91 74 99 88 77 72 61 41 17 104 102 44 13 79 C C C C C C N C C C C C C C C C C C C C H C C C C C C C N H H C C H H C -10.742 2.00 83 A 6.69 5.77 4.95 4.85 4.47 4.36 4.23 4.16 4.11 3.97 3.73 3.55 3.11 2.84 2.65 2.57 2.41 2.36 1.69 1.58 1.57 1.46 1.43 1.43 1.28 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y S P:y S P:z P:z S S P:z S S S S P:z P:y P:x P:x P:x P:y P:y P:y P:x -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 -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 1.00 0.67 1.00 0.67 0.67 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 91 85 89 89 32 90 31 90 82 33 34 84 30 29 27 28 83 84 91 88 83 82 83 85 84 C C C C C H C H C C H H C H H H H C C C C C C C C C -10.726 2.00 84 A 5.73 4.24 4.13 4.12 4.06 4.01 3.22 2.38 2.19 2.18 2.06 1.95 1.87 1.66 1.43 1.41 1.40 1.24 1.15 1.14 1.11 1.10 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:x S P:z P:y S P:y P:y P:z S P:z P:x P:x P:x P:y P:z P:z P:z P:y S P:z P:z -5.593 -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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 113 114 37 79 2 111 114 23 116 112 67 24 108 80 111 75 115 80 105 71 75 53 116 107 C C H C H C C H C C C H C C C C C C C C C H C C -10.608 2.00 85 A 4.09 3.56 3.32 3.12 3.10 2.96 2.77 2.71 2.65 2.64 2.54 2.50 2.47 2.28 2.08 1.95 1.91 1.91 1.86 1.76 1.74 1.73 1.62 1.55 1.51 1.40 1.29 1.15 1.12 1.11 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 1 P:z P:z P:z P:y P:y S P:z P:x S P:z P:x S S S P:z S S S P:z P:x P:z P:x P:y P:y P:y P:z P:x P:x P:y S P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 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 97 101 94 103 100 47 104 95 49 95 98 41 43 45 98 46 40 44 103 101 77 104 101 104 94 100 103 79 97 17 78 100 C C C C C H C C H C C H H H C H H H C C C C C C C C C C C H C C -10.592 2.00 86 A 2.62 2.12 1.79 1.76 1.75 1.56 1.53 1.52 1.40 1.38 1.35 1.29 1.26 1.19 1.18 1.18 1.17 1.17 1.17 1.15 1.14 1.13 1.09 1.07 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:z P:x P:z S P:x P:z P:x S P:y S P:z S P:y P:y S S P:y P:y P:z P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -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 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 68 116 83 79 114 84 82 28 80 77 75 27 82 37 91 23 113 79 9 53 89 90 85 85 88 83 C C C C C C C H C C C H C H C H C C H H C C C C C C -10.575 2.00 87 A 4.67 4.32 2.91 2.80 2.76 2.67 2.65 2.63 2.23 2.15 2.14 2.04 2.04 2.01 1.97 1.96 1.96 1.86 1.53 1.52 1.49 1.45 1.41 1.40 1.39 1.36 1.36 1.17 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 1 1 1 1 1 1 P:z P:z P:z P:z P:z S S P:z P:y P:x P:z S S S P:y S P:z P:x P:x P:x S S S S P:z P:x P:x S P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -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 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 1.00 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 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 82 85 91 83 77 30 27 84 90 79 88 33 28 29 89 34 90 84 88 83 17 32 31 23 89 91 78 24 85 73 C C C C C H H C C C C H H H C H C C C C H H H H C C C H C C -10.539 2.00 88 A 14.52 10.42 7.62 6.09 5.96 5.49 4.30 3.67 2.94 2.09 1.67 1.30 1.26 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:z S S S P:z P:z P:z P:x P:z P:x -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 67 68 64 3 66 5 9 8 65 61 62 67 80 115 C C C H C H H H C N N C C C -10.461 2.00 89 A 5.14 5.02 3.67 3.51 3.17 2.84 2.63 2.57 2.22 2.04 1.89 1.82 1.64 1.64 1.62 1.62 1.61 1.61 1.54 1.41 1.33 1.29 1.29 1.19 1.09 1.08 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 1 1 1 1 1 P:y P:z P:z P:y P:x P:z P:y P:x P:x P:z P:x P:z P:x P:x S P:y P:y S P:x S S P:y S P:x P:z P:x P:z S 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 -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 -14.091 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 2.00 0.67 111 113 114 107 75 78 67 73 70 79 68 77 71 63 39 68 108 5 69 65 36 112 22 80 116 79 71 66 109 C C C C C C C C C C C C C N H C C H C C H C H C C C C C C -10.327 2.00 90 A 14.26 13.81 7.00 6.51 5.02 4.75 4.40 3.59 1.89 1.67 1.66 1.47 1.39 1.34 1.30 1.20 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S S P:z P:z P:z P:z P:x P:x S P:z P:x P:z S -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -7.381 -6.661 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 68 67 8 3 5 9 66 64 78 80 68 67 19 62 77 61 24 C C H H H H C C C C C C H N C N H -10.300 2.00 91 A 4.03 3.43 2.63 2.53 2.31 2.07 2.00 2.00 1.95 1.94 1.74 1.74 1.72 1.58 1.57 1.42 1.37 1.34 1.26 1.17 1.16 1.14 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:y P:y P:x P:y P:y P:x P:y S P:y S P:x P:y P:z P:y P:x P:x P:x P:x S P:x -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 65 7 96 92 68 93 87 81 99 86 42 65 4 102 74 78 72 67 106 107 73 9 105 C H C C C C C C C C H C H C C C C C C C C H C -10.246 2.00 92 A 8.15 7.26 6.75 3.71 3.08 2.85 2.81 2.75 2.65 2.29 1.92 1.63 1.59 1.57 1.52 1.44 1.37 1.37 1.28 1.05 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y S P:z P:x P:x P:z S P:z P:x P:x P:x S S P:z S P:z P:y P:y 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 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 111 113 114 107 39 79 75 73 78 38 77 70 67 71 36 22 80 6 115 109 80 112 C C C C H C C C C H C C C C H H C H C C C C -10.089 2.00 93 A 6.61 5.31 4.67 4.15 4.15 3.38 3.03 2.86 2.62 2.40 2.18 2.14 2.12 2.10 1.95 1.76 1.53 1.46 1.26 1.25 1.22 1.19 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:x P:y S S P:y P:z S P:z S P:x P:z P:x S P:x S S P:x S P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 112 115 113 116 115 111 56 57 115 78 55 114 35 73 77 116 1 107 36 54 106 2 109 C C C C C C H H C C H C H C C C H C H H C H C -9.984 2.00 94 A 7.07 5.16 4.38 4.36 3.19 3.05 2.88 2.42 2.30 2.00 2.00 1.73 1.70 1.56 1.52 1.47 1.33 1.33 1.31 1.25 1.22 1.21 1.14 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:z P:x P:x P:z P:z P:z P:y S P:z S S S P:x S S P:y P:y S P:z S S P:x S P:z P:y -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 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -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 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 78 73 75 77 79 80 80 20 68 15 26 9 80 25 19 70 79 21 75 22 24 81 18 70 72 C C C C C C C H C H H H C H H C C H C H H C H C C -9.947 2.00 95 A 2.58 2.29 2.24 2.21 2.11 2.06 2.04 2.03 1.78 1.70 1.68 1.63 1.58 1.57 1.56 1.50 1.29 1.26 1.24 1.22 1.21 1.19 1.17 1.12 1.11 1.09 1.07 1.06 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:y P:z P:y P:x P:y P:z S S P:x S P:x P:x P:x S P:x P:y S S P:y P:x P:y P:y P:y P:x P:y S S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 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 1.00 109 67 71 110 74 116 92 96 64 79 4 42 61 50 115 68 101 22 66 112 11 54 82 99 87 62 86 93 80 56 6 C C C C C C C C C C H H N H C C C H C C H H C C C N C C C H H -9.744 2.00 96 A 10.67 7.00 4.33 2.83 2.80 2.57 2.08 1.50 1.45 1.42 1.38 1.17 1.15 1.13 1.11 1.10 1.09 1.04 1.02 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:x P:x P:y S S S S S S S P:y P:x P:z S D:x2-y2 P:x S P:x P:z -7.381 -5.593 -5.593 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -4.834 -5.593 -7.381 -5.593 -6.661 -5.278 -5.593 -6.661 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 2.00 0.67 1.00 0.67 0.67 63 67 68 5 6 7 65 3 9 117 67 62 79 8 117 114 39 113 78 N C C H H H C H H Cu C N C H Cu C H C C -9.720 2.00 97 A 6.06 4.21 3.93 3.07 2.77 2.74 2.61 2.49 2.08 2.03 1.89 1.81 1.72 1.71 1.64 1.64 1.63 1.62 1.51 1.51 1.48 1.27 1.25 1.25 1.23 1.18 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 P:y P:y P:y P:y P:y P:z P:y P:y P:x P:z P:y P:y S P:z P:y S P:y P:y P:x S P:z P:z P:z P:x P:z S -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 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 63 93 99 98 101 104 115 95 94 100 102 102 97 50 104 103 57 96 100 103 48 116 106 99 116 113 54 N C C C C C C C C C C C C H C C H C C C H C C C C C H -9.719 2.00 98 A 17.85 9.10 9.09 7.57 4.82 3.58 1.85 1.75 1.48 1.35 1.25 1.21 1 1 1 1 1 1 1 2 1 1 1 1 P:x P:y S P:x S P:x S S S D:x2-y2 S P:z -7.381 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -4.834 -6.661 -5.278 -18.911 -5.593 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 2.00 2.00 0.67 63 68 10 67 6 68 3 117 9 117 63 68 N C H C H C H Cu H Cu N C -9.697 2.00 99 A 4.39 3.93 3.23 2.65 2.51 2.34 2.06 2.05 1.88 1.88 1.87 1.86 1.75 1.69 1.66 1.64 1.56 1.46 1.45 1.45 1.44 1.44 1.40 1.30 1.29 1.28 1.27 1.24 1.21 1.14 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 P:x P:x P:x P:x P:x P:x P:x S P:z S P:x P:y P:z P:x S P:y P:y P:y P:z P:y P:y P:x P:y P:z P:z P:x P:y P:y S P:y P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -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 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 87 86 89 85 90 88 82 11 68 18 92 93 78 91 13 77 83 99 80 98 104 84 78 72 87 81 84 95 25 101 85 81 C C C C C C C H C H C C C C H C C C C C C C C C C C C C H C C C -9.664 2.00 100 A 3.76 3.24 3.23 2.69 2.67 2.66 2.65 2.36 2.24 1.86 1.81 1.71 1.69 1.63 1.63 1.61 1.60 1.57 1.56 1.49 1.46 1.36 1.32 1.22 1.21 1.21 1.21 1.19 1.08 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:x S P:x P:x P:y P:z P:x P:x P:z P:x S S P:x P:x S P:x S P:z P:x S S P:y S P:y P:x P:z P:z S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -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 -5.593 -5.593 -6.661 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 1.00 1.00 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 0.67 0.67 1.00 113 115 87 86 89 57 85 90 78 110 82 88 106 114 1 39 115 91 38 84 20 105 92 50 48 84 56 83 116 86 92 16 C C C C C H C C C C C C C C H H C C H C H C C H H C H C C C C H -9.630 2.00 101 A 8.34 4.62 4.19 3.17 2.89 2.69 2.68 2.32 2.12 2.09 1.90 1.85 1.77 1.66 1.65 1.51 1.48 1.39 1.34 1.31 1.27 1.23 1.21 1.15 1.13 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S P:x P:y P:x P:y S S P:x P:y P:y P:y P:y P:y S P:y P:y P:y P:y S P:y S P:x P:x P:y -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -6.661 -7.381 -5.593 -5.593 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 7 65 116 55 115 65 114 93 56 38 63 79 98 108 94 95 16 96 97 77 105 21 62 1 61 69 67 H C C H C C C C H H N C C C C C H C C C C H N H N C C -9.582 2.00 102 A 4.42 4.01 3.15 3.12 3.07 2.96 2.92 2.87 2.35 2.33 2.33 2.21 2.13 2.12 2.09 2.04 1.91 1.70 1.66 1.58 1.43 1.41 1.18 1.15 1.09 1.06 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:y P:z S P:y S P:y S P:z P:z S P:z P:x S P:z P:z P:z S S S P:z S P:y P:z P:x S P:x S P:x -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -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 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 1.00 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 0.67 0.67 0.67 1.00 0.67 1.00 0.67 78 74 18 79 13 80 25 72 80 11 115 113 21 106 76 110 57 50 26 105 48 77 78 87 39 115 20 89 C C H C H C H C C H C C H C C C H H H C H C C C H C H C -9.491 2.00 103 A 6.10 5.49 3.67 3.39 3.06 2.45 2.40 2.04 2.03 1.72 1.71 1.68 1.52 1.52 1.47 1.40 1.39 1.37 1.27 1.23 1.17 1.13 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:x S P:y P:x P:y P:x P:y P:y S P:x P:x P:x P:y P:y S P:y S P:y S P:x -5.593 -5.593 -6.661 -6.661 -7.381 -6.661 -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 -5.593 -6.661 -5.593 -6.661 -5.593 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 114 113 1 38 63 7 102 116 79 96 95 97 36 65 103 105 98 105 21 93 55 110 42 74 C C H H N H C C C C C C H C C C C C H C H C H C -9.466 2.00 104 A 6.38 4.62 4.42 3.85 3.78 3.74 3.42 2.75 2.62 2.33 2.23 2.15 2.00 1.69 1.57 1.48 1.38 1.27 1.23 1.09 1.09 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 P:y S P:y P:x S P:y P:y S P:x S S P:x S P:y P:x P:x P:x P:y P:y P:x P:y S P:x -5.593 -6.661 -5.593 -7.381 -6.661 -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 -6.661 -5.593 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 79 7 80 63 21 78 77 26 65 20 22 81 16 65 114 74 113 92 83 90 76 25 91 C H C N H C C H C H H C H C C C C C C C C H C -9.403 2.00 105 A 6.48 5.31 4.25 3.96 3.79 3.66 3.40 3.38 2.84 2.75 2.71 2.67 2.66 2.51 2.21 1.91 1.86 1.85 1.71 1.45 1.35 1.28 1.00 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:x P:y P:y P:x P:y P:y P:y P:y P:y P:y P:y P:y S P:x S P:y S P:z S P:x P:z 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 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -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 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 102 114 96 97 113 95 94 98 100 93 103 101 104 36 81 38 105 1 101 39 115 103 91 56 C C C C C C C C C C C C C H C H C H C H C C C H -9.366 2.00 106 A 4.81 4.40 3.62 3.59 3.51 3.40 3.32 2.88 2.72 2.71 2.47 2.38 2.30 2.23 2.19 2.16 1.95 1.76 1.71 1.65 1.53 1.53 1.48 1.35 1.17 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 P:x P:x P:x P:x P:y P:x P:y P:x P:y P:x P:x S S P:x P:x P:x S P:x P:x S P:y P:z S P:z S 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 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 81 92 82 88 80 83 79 91 77 89 90 22 26 114 85 87 21 84 76 15 81 79 36 90 25 102 86 C C C C C C C C C C C H H C C C H C C H C C H C H C C -9.334 2.00 107 A 5.74 4.59 3.32 3.30 3.27 3.24 3.01 2.82 2.78 2.60 2.59 2.15 1.63 1.55 1.47 1.43 1.33 1.30 1.28 1.22 1.16 1.10 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 1 1 1 P:x P:x P:x S P:z S P:x S P:x P:x S S P:x P:x S P:x P:x P:x P:x P:x P:y S P:z P:y -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 102 113 105 42 116 54 96 50 104 100 1 39 103 98 46 101 97 106 116 95 94 57 110 96 C C C H C H C H C C H H C C H C C C C C C H C C -9.294 2.00 108 A 4.88 4.25 3.51 3.48 2.42 2.38 2.31 2.22 2.19 2.18 2.11 1.98 1.92 1.88 1.82 1.79 1.67 1.65 1.65 1.57 1.53 1.44 1.40 1.31 1.23 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 1 1 1 P:y P:y S P:y P:x P:y S S P:y S P:y P:y P:y S P:y P:y P:y P:y P:y S S P:z S P:y P:z P:z S P:y -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 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593 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 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 0.67 81 76 4 92 67 80 15 13 84 25 85 82 89 26 77 74 83 72 78 6 18 77 30 88 80 70 71 91 C C H C C C H H C H C C C H C C C C C H H C H C C C C C -9.275 2.00 109 A 7.70 7.19 5.75 5.69 4.04 3.73 3.63 3.50 3.40 3.24 2.39 2.22 1.98 1.91 1.42 1.17 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S S P:z P:z S P:x S P:z P:z P:x S P:z S P:z -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 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 0.67 1.00 0.67 115 116 48 56 54 110 106 55 114 36 116 105 110 50 114 57 104 C C H H H C C H C H C C C H C H C -9.231 2.00 110 A 11.61 7.04 5.77 5.53 4.96 4.66 3.89 3.51 3.29 3.10 2.62 2.58 2.39 2.32 1.63 1.30 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:z S S S P:z S S P:z P:y P:z P:y S S S -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 77 78 15 72 20 11 16 74 22 13 76 79 79 80 26 21 18 C C H C H H H C H H C C C C H H H -9.214 2.00 111 A 12.29 12.16 8.53 7.85 4.08 3.76 2.97 2.89 2.53 2.36 2.10 1.74 1.43 1.21 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S S P:y P:x S S S P:y S P:y P:x P:y D:x2-y2 P:z -5.593 -5.593 -6.661 -6.661 -7.381 -7.381 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.278 -5.593 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 0.67 68 67 10 6 61 62 3 9 8 65 5 66 63 78 117 68 C C H H N N H H H C H C N C Cu C -8.948 2.00 112 A 5.20 4.85 4.42 3.64 3.14 3.05 2.93 2.81 2.77 2.76 2.75 2.71 2.50 2.45 2.27 1.67 1.64 1.63 1.61 1.57 1.53 1.34 1.11 1.09 1.07 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:x P:y S P:z P:y S P:y P:y P:y P:x P:y P:y P:y S P:y S P:x P:y P:z P:x P:x P:z P:x P:y -5.593 -5.593 -6.661 -6.661 -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 -6.661 -5.593 -6.661 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 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 0.67 0.67 0.67 116 114 54 36 108 105 53 109 110 37 116 107 68 65 106 109 108 10 99 7 63 96 112 62 114 106 64 104 C C H H C C H C C H C C C C C C C H C H N C C N C C C C -8.901 2.00 113 A 4.98 4.15 3.78 3.63 3.58 3.42 3.10 2.91 2.84 2.66 2.65 2.54 2.28 2.08 1.91 1.73 1.59 1.57 1.55 1.34 1.31 1.25 1.21 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:z S P:x P:x P:x P:z P:x S P:z S P:x P:x S P:y P:x P:y P:z P:x P:x P:x P:x P:y P:y P:x P:x -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 77 22 79 70 76 79 74 15 71 23 72 69 17 69 86 65 72 92 71 85 68 66 70 84 67 C H C C C C C H C H C C H C C C C C C C C C C C C -8.854 2.00 114 A 5.91 5.16 4.92 4.83 4.74 4.26 4.25 4.21 4.10 4.10 3.92 3.00 2.82 2.67 2.60 2.38 2.18 2.12 2.08 1.92 1.81 1.71 1.23 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 P:z S S P:z P:z S P:z P:z P:z S P:z S S S S P:z P:z P:y P:z P:y P:z P:z P:z S P:y -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 96 43 40 95 97 41 93 102 94 44 98 49 47 46 45 103 104 101 101 103 100 99 110 36 95 C H H C C H C C C H C H H H H C C C C C C C C H C -8.833 2.00 115 A 5.77 5.24 5.01 4.49 4.32 4.25 4.18 4.16 4.00 3.98 3.82 2.88 2.80 2.63 2.53 2.45 2.42 2.01 1.78 1.65 1.61 1.51 1.49 1.32 1.27 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 S S P:z P:z P:z P:z P:z P:z P:z S S P:z S S P:z P:z P:z P:x P:x P:x S P:x P:z -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 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 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 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 92 34 31 33 32 90 91 81 87 88 89 83 28 27 82 29 30 85 86 84 90 91 82 15 83 74 C H H H H C C C C C C C H H C H H C C C C C C H C C -8.778 2.00 116 A 3.84 3.57 3.49 3.36 3.16 3.05 2.99 2.85 2.75 2.57 2.36 2.31 2.19 1.90 1.87 1.82 1.78 1.77 1.46 1.36 1.26 1.24 1.22 1.18 1.17 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S P:x P:x S P:x P:z P:x S P:x P:x P:y S S P:y S P:z P:y S P:z P:y P:y P:z P:y P:x -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -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 -7.381 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 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 1.00 115 98 42 96 94 57 93 113 97 39 95 99 105 2 41 99 44 112 109 35 111 114 110 116 106 63 C C H C C H C C C H C C C H H C H C C H C C C C C N -8.729 2.00 117 A 4.34 4.33 4.18 4.10 3.88 3.40 3.35 3.08 2.95 2.33 2.17 2.13 2.10 2.07 1.89 1.65 1.32 1.30 1.29 1.25 1.23 1.22 1.18 1.17 1.12 1.12 1.10 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:y P:y P:y P:y P:y P:z P:z S S P:x S S P:y P:y P:x P:x P:x S S P:y S P:x P:x P:x P:x -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 4 87 89 88 92 86 91 90 80 78 25 33 86 18 32 85 83 76 71 93 19 24 84 42 94 98 99 96 H C C C C C C C C C H H C H H C C C C C H H C H C C C C -8.630 2.00 118 A 4.07 3.43 2.34 2.31 2.28 2.24 2.06 2.02 2.02 1.93 1.91 1.85 1.83 1.80 1.67 1.65 1.63 1.59 1.50 1.48 1.36 1.34 1.34 1.26 1.20 1.17 1.07 1.06 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:x P:x P:z P:x P:x S P:z P:x P:z P:x P:z P:x P:y P:x P:x P:x S P:z P:x S S S P:y P:y P:y S -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 99 93 42 94 95 101 112 97 103 2 115 100 113 98 116 105 114 104 102 63 35 111 96 57 47 43 105 86 87 39 C C H C C C C C C H C C C C C C C C C N H C C H H H C C C H -8.575 2.00 119 A 3.64 3.45 2.92 2.63 2.35 2.03 1.81 1.51 1.51 1.43 1.42 1.37 1.31 1.30 1.25 1.23 1.15 1.15 1.15 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x P:z S P:y P:y P:z P:x P:y P:y P:x P:y P:x P:z P:y S P:y P:z S S -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -6.661 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 19 78 77 73 18 86 70 77 76 82 87 78 81 73 115 84 27 76 62 37 34 H C C C H C C C C C C C C C C C H C N H H -8.545 2.00 120 A 5.04 4.47 3.44 3.35 3.27 1.93 1.83 1.82 1.73 1.58 1.47 1.41 1.32 1.18 1.17 1.16 1.15 1.09 1.05 1.04 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 P:y P:y S P:y S P:x P:x S P:x P:x P:x S P:z P:z S S S P:z P:z P:x P:z P:z -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 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 1.00 1.00 0.67 0.67 0.67 0.67 0.67 114 113 2 111 37 78 77 17 76 62 73 27 84 91 31 30 34 90 85 92 95 100 C C H C H C C H C N C H C C H H H C C C C C -8.520 2.00 121 A 2.63 2.37 2.30 2.02 1.94 1.76 1.76 1.74 1.53 1.52 1.51 1.49 1.48 1.47 1.47 1.47 1.46 1.43 1.36 1.35 1.35 1.34 1.29 1.29 1.28 1.27 1.26 1.24 1.19 1.18 1.15 1.13 1.13 1.12 1.11 1.07 1.07 1.07 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 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y S S P:z P:z P:z S P:z P:z P:z P:z S S P:z S S P:z P:z P:z P:z S P:z P:z P:z P:x S P:z P:x S P:y S P:y S P:z S P:x S S -7.381 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -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 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 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 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 62 80 61 116 24 47 75 79 97 45 98 66 95 93 40 43 100 35 53 94 101 103 99 49 104 65 68 79 44 64 78 46 115 41 112 23 115 9 77 17 25 N C N C H H C C C H C C C C H H C H H C C C C H C C C C H C C H C H C H C H C H H -8.484 2.00 122 A 4.14 3.83 3.13 2.42 2.21 2.20 2.16 2.10 1.86 1.77 1.71 1.70 1.63 1.59 1.47 1.46 1.44 1.43 1.40 1.39 1.37 1.36 1.31 1.30 1.29 1.25 1.24 1.24 1.17 1.17 1.16 1.07 1.07 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:z S S S P:z P:z P:z P:z S S P:y P:z P:z P:x P:y P:z P:z S S P:x P:z P:y S P:x S P:z P:y P:x S P:y P:z P:z S P:x -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -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 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 24 79 80 23 28 29 84 85 82 83 27 30 116 86 90 75 115 81 91 53 32 86 75 113 33 81 37 79 112 80 31 114 62 88 34 92 H C C H H H C C C C H H C C C C C C C H H C C C H C H C C C H C N C H C -8.465 2.00 123 A 3.44 3.38 3.10 2.55 2.49 2.16 2.11 1.98 1.93 1.68 1.54 1.51 1.40 1.35 1.08 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S S P:z P:z P:z P:z P:z P:y P:z S P:y S P:z P:z S -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 62 116 35 53 66 65 61 115 68 115 64 22 112 9 71 67 25 N C H H C C N C C C C H C H C C H -8.403 2.00 124 A 6.52 5.54 4.69 3.56 3.49 3.38 3.23 3.06 3.05 2.20 2.13 1.98 1.90 1.75 1.67 1.66 1.65 1.25 1.23 1.19 1.18 1.18 1.14 1.07 1.06 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 2 1 2 1 P:x P:y P:x S P:y P:y P:x P:y S P:x P:x P:x P:z P:z S S P:y S S S S P:y P:y P:x S S S -7.381 -7.381 -7.381 -6.661 -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 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -0.001 -6.661 -4.834 -6.661 1.00 1.00 1.00 1.00 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 1.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 1.00 1.00 62 61 63 17 115 116 78 112 53 77 68 73 77 73 26 14 80 12 55 16 52 67 75 117 56 117 20 N N N H C C C C H C C C C C H H C H H H H C C Cu H Cu H -8.369 2.00 125 A 5.86 5.56 5.47 5.03 4.57 4.29 4.12 3.34 3.33 3.02 2.98 2.84 2.82 2.12 1.76 1.63 1.28 1.24 1.11 1.09 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:x P:y S P:x P:y S S P:x S P:x P:z S P:x P:z S P:y P:z S S -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -6.661 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 113 79 23 80 114 37 75 111 24 2 78 19 77 80 17 73 61 51 116 115 21 38 C C H C C H C C H H C H C C H C N H C C H H -8.330 2.00 126 A 5.96 5.13 4.02 3.68 3.40 3.36 2.87 2.60 2.34 2.31 2.02 1.92 1.89 1.72 1.58 1.36 1.35 1.27 1.16 1.14 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 P:y P:y P:y P:y P:y P:y S P:y P:y P:y P:y P:y S P:x P:z P:x S P:x S P:z P:z S -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 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -6.661 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 1.00 0.67 1.00 0.67 1.00 1.00 105 115 112 116 106 110 53 114 111 113 100 104 35 76 99 74 37 77 2 102 62 46 C C C C C C H C C C C C H C C C H C H C N H -8.250 2.00 127 A 6.57 5.00 4.66 4.33 4.04 3.28 3.25 3.18 2.46 2.44 1.92 1.88 1.78 1.63 1.59 1.54 1.44 1.41 1.36 1.31 1.30 1.15 1.00 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:x P:x P:x S P:x P:x P:x S S P:x P:x S S P:y P:y S P:z P:y S S P:x S P:x -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 80 75 79 78 23 77 73 76 24 17 72 111 12 51 115 116 19 61 112 53 16 74 35 84 C C C C H C C C H H C C H H C C H N C H H C H C -8.148 2.00 128 A 6.25 4.72 3.37 2.78 2.63 2.48 2.43 2.30 2.20 2.04 1.97 1.89 1.83 1.83 1.65 1.64 1.52 1.50 1.33 1.33 1.31 1.28 1.25 1.21 1.19 1.19 1.13 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S P:x S P:x P:y P:y P:x P:x P:y P:z P:x P:z P:z S S P:y P:y P:z S S P:x S P:x P:x S -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 52 112 56 14 78 55 115 61 113 77 116 75 61 73 109 62 17 37 114 111 67 19 26 74 54 107 111 21 H C H H C H C N C C C C N C C N H H C C C H H C H C C H -8.064 2.00 129 A 5.28 3.97 3.83 3.67 3.46 3.15 2.49 2.35 2.32 2.27 2.08 2.03 1.94 1.90 1.83 1.82 1.81 1.75 1.66 1.43 1.34 1.32 1.25 1.25 1.21 1.15 1.14 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 S P:y S P:x D:x2-y2 S P:y P:y P:y P:x P:x P:y S P:x S S P:x S P:x P:y P:z P:x S P:y P:y S P:x S -6.661 -5.593 -6.661 -5.593 -5.278 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -7.381 -6.661 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 1.00 0.67 1.00 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 12 73 52 112 117 20 67 61 78 68 116 64 56 115 55 51 62 16 66 105 61 111 1 77 72 35 77 19 H C H C Cu H C N C C C C H C H H N H C C N C H C C H C H -7.964 2.00 130 A 6.80 5.88 5.51 5.27 4.09 3.78 3.50 3.30 3.18 2.49 2.29 2.21 2.10 1.99 1.97 1.82 1.73 1.54 1.38 1.34 1.22 1.19 1.18 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:x P:z P:x S S P:z S P:z P:y S P:y P:z S P:z P:x P:z P:z P:z P:y P:x S S -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -7.381 -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 111 52 51 112 114 116 55 38 113 1 61 61 14 75 116 56 108 111 64 112 65 114 115 21 2 C H H C C C H H C H N N H C C H C C C C C C C H H -7.892 2.00 131 A 6.67 4.76 4.66 4.13 3.27 2.71 2.38 2.37 1.89 1.89 1.81 1.75 1.62 1.57 1.56 1.50 1.42 1.42 1.40 1.34 1.33 1.19 1.18 1.14 1.13 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 S S P:x P:y S S P:x S P:z S P:x P:x P:y S P:z P:y P:x P:x P:z P:x P:x P:y P:x P:x P:x P:y P:x -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 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 12 51 111 73 16 52 112 20 73 38 107 106 77 1 77 61 114 110 62 109 105 78 116 65 113 62 108 H H C C H H C H C H C C C H C N C C N C C C C C C N C -7.835 2.00 132 A 7.23 6.52 4.96 3.75 3.75 3.22 2.90 2.89 2.44 2.33 2.32 1.93 1.89 1.79 1.78 1.51 1.46 1.46 1.35 1.18 1.12 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z P:y S P:z P:z S P:z P:y P:z P:z S P:z P:z P:z P:z P:z P:z S P:z P:y P:z -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 14 75 73 79 21 79 77 26 75 80 69 78 51 111 62 70 112 71 109 13 108 74 114 H C C C H C C H C C C C H C N C C C C H C C C -7.760 2.00 133 A 3.49 3.42 2.74 2.16 2.11 2.07 2.06 2.02 1.93 1.86 1.65 1.62 1.57 1.54 1.47 1.46 1.42 1.37 1.33 1.29 1.25 1.19 1.10 1.09 1.09 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 D:x2-y2 P:y P:y S P:y P:x P:y P:x S P:y P:z P:x P:z P:y P:y S P:y P:y P:y P:z P:y P:x S P:x P:x S P:x P:y -5.278 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 2.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 117 61 73 14 67 68 65 62 12 69 112 81 108 62 75 51 71 74 70 109 76 66 57 108 86 18 69 72 Cu N C H C C C N H C C C C N C H C C C C C C H C C H C C -7.748 2.00 134 A 4.85 4.50 3.84 3.32 3.11 2.93 2.68 2.65 2.43 2.16 2.14 1.97 1.97 1.90 1.77 1.76 1.70 1.65 1.47 1.46 1.36 1.27 1.24 1.23 1.15 1.13 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S P:y P:z S P:z P:z P:x P:x P:x P:z P:x P:z S P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -7.381 -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 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 65 71 64 70 75 107 69 66 109 73 76 22 14 25 75 112 11 61 108 111 62 75 111 74 77 39 79 C C C C C C C C C C C H H H C C H N C C N C C C C H C -7.359 2.00 135 A 8.22 7.55 6.04 5.39 3.35 3.10 2.99 2.96 2.91 2.88 2.76 2.69 2.17 1.80 1.71 1.57 1.44 1.34 1.27 1.27 1.16 1.15 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:x P:y P:x P:y P:y P:x P:x P:z P:z P:y P:y P:y P:x P:x 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 -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 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 96 93 102 99 97 92 95 81 101 103 87 86 99 102 109 61 107 91 82 83 108 90 93 C C C C C C C C C C C C C C C N C C C C C C C -7.337 2.00 136 A 6.79 6.15 5.94 5.49 3.40 3.17 2.91 2.89 2.58 2.49 2.45 2.40 2.14 2.09 1.96 1.47 1.45 1.36 1.35 1.24 1.21 1.18 1.15 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:x P:x P:x D:x2-y2 P:x P:y P:x P:y P:z P:z P:x P:y P:y P:y P:y P:x P:y P:y P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 92 87 81 86 96 93 82 91 83 117 90 102 62 99 87 92 69 97 61 81 95 71 101 103 86 70 C C C C C C C C C Cu C C N C C C C C N C C C C C C C -7.143 2.00 137 A 15.11 14.09 7.91 6.23 4.16 3.17 2.27 2.23 1.53 1.44 1.28 1.22 1.21 1.07 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z D:xz D:yz P:z P:z P:y P:z S P:x P:z S D:x2-y2 P:x P:y -7.381 -7.381 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.278 -7.381 -5.593 1.00 1.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 2.00 1.00 0.67 62 61 64 66 117 117 70 107 73 109 5 111 71 3 117 62 75 N N C C Cu Cu C C C C H C C H Cu N C -6.833 2.00 138 A 19.68 19.45 19.41 19.30 1.74 1.72 1.67 1.65 1.55 1.53 1.52 1.48 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:y P:z P:y P:y P:y P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 98 95 94 97 94 101 98 104 103 100 97 95 C C C C C C C C C C C C -6.819 2.00 139 A 18.38 18.21 18.07 18.05 3.93 3.86 3.63 3.60 1.15 1.10 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y -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 89 90 91 88 88 89 91 90 88 91 C C C C C C C C C C -6.816 2.00 140 A 16.51 16.37 16.14 16.11 3.90 3.88 3.75 3.72 2.03 2.03 1.99 1.93 1.62 1.61 1.54 1.50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y P:x P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 104 100 101 103 101 103 104 100 94 97 98 95 103 100 104 101 C C C C C C C C C C C C C C C C -6.789 2.00 141 A 19.04 18.64 18.59 18.52 2.45 2.45 2.33 2.19 1.89 1.89 1.83 1.77 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:y P: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 85 84 83 82 84 83 85 82 83 82 85 84 C C C C C C C C C C C C -6.495 2.00 142 A 7.90 7.41 5.50 5.33 4.44 3.61 3.46 3.42 2.68 2.60 2.48 2.33 2.29 2.27 1.91 1.54 1.54 1.47 1.46 1.23 1.21 1.19 1.17 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y D:x2-y2 P:y P:x P:x P:x P:y P:y P:y 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:x -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 96 93 108 117 105 92 69 87 94 98 107 109 102 76 100 95 104 97 99 71 88 84 81 89 C C C Cu C C C C C C C C C C C C C C C C C C C C -6.455 2.00 143 A 7.37 6.87 5.33 4.51 4.16 3.87 3.02 2.72 2.55 2.50 2.41 2.37 2.10 1.92 1.89 1.88 1.63 1.59 1.53 1.51 1.44 1.39 1.31 1.24 1.17 1.17 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x P:x P:y P:y P:y P:y P:z P:x P:x P:z 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 -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 92 87 69 96 93 76 81 71 88 84 89 108 105 86 70 85 102 94 98 107 92 90 91 87 100 109 99 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 -6.270 2.00 144 A 21.79 21.21 16.81 16.13 1.78 1.22 1.22 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 110 106 109 107 115 110 106 C C C C C C C -6.150 2.00 145 A 19.83 19.44 15.74 14.16 3.36 3.10 2.99 1.80 1.74 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:z P:z P:z P:x P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 72 74 70 71 74 72 71 70 80 72 78 C C C C C C C C C C C -5.800 2.00 146 A 7.22 6.37 5.29 5.15 5.04 4.32 3.58 2.78 2.74 2.69 2.64 2.40 2.20 1.87 1.79 1.49 1.48 1.45 1.32 1.21 1.18 1.18 1.11 1.10 1.08 1.07 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:x2-y2 D:xy P:y P:y P:y P:x P:y P:x P:y P:y P:x P:x P:y P:y P:y P:y P:y P:y P:x P:x D:yz P:x P:x P:y P:y P:z P:x P:x -5.593 -5.278 -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 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 2.00 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 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 108 117 117 105 99 102 69 110 86 106 96 81 76 103 101 93 94 107 98 92 74 117 108 72 104 100 99 83 82 C Cu Cu C C C C C C C C C C C C C C C C C C Cu C C C C C C C -5.734 2.00 147 A 38.48 13.54 10.40 10.29 4.53 4.00 2.19 1.33 1 1 1 1 1 1 1 1 D:xz D:z2 P:z D:yz P:z P:z D:xy P:z -5.278 -5.278 -5.593 -5.278 -7.381 -5.593 -5.278 -7.381 2.00 2.00 0.67 2.00 1.00 0.67 2.00 1.00 117 117 65 117 61 66 117 62 Cu Cu C Cu N C Cu N -5.697 2.00 148 A 13.28 8.46 6.02 5.19 4.05 3.06 2.51 2.47 2.43 2.20 2.08 1.93 1.74 1.68 1.45 1.36 1.31 1.29 1.11 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 D:z2 P:x P:x P:x P:x P:y P:x P:y P:x P:x P:x P:x P:x P:y P:x P:z D:yz P:y P:x P:x P:y -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 -5.278 -5.593 -5.593 -5.593 -5.593 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 2.00 0.67 0.67 0.67 0.67 117 69 76 86 81 108 72 105 74 83 82 92 70 99 71 69 117 102 88 85 106 Cu C C C C C C C C C C C C C C C Cu C C C C -5.419 2.00 149 A 54.12 19.13 8.72 3.80 2.96 2.42 2.17 1.41 1 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z D:z2 P:z D:xy P:z -5.278 -5.278 -5.278 -5.593 -5.278 -5.593 -5.278 -7.381 2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.00 117 117 117 64 117 66 117 62 Cu Cu Cu C Cu C Cu N -5.381 2.00 150 A 46.43 25.48 4.86 4.83 4.58 1.76 1 1 2 1 1 1 D:z2 D:xy S D:xz D:yz P:x -5.278 -5.278 -4.834 -5.278 -5.278 -7.381 2.00 2.00 1.00 2.00 2.00 1.00 117 117 117 117 117 62 Cu Cu Cu Cu Cu N -5.245 2.00 151 A 51.99 9.94 9.34 5.49 3.72 2.03 1.87 1.82 1.45 1 1 1 1 2 1 1 1 1 D:xy D:yz D:xz D:z2 S P:y P:x P:y D:x2-y2 -5.278 -5.278 -5.278 -5.278 -4.834 -5.593 -7.381 -5.593 -5.278 2.00 2.00 2.00 2.00 1.00 0.67 1.00 0.67 2.00 117 117 117 117 117 105 63 108 117 Cu Cu Cu Cu Cu C N C Cu -4.658 2.00 152 A 23.41 16.07 15.24 11.45 6.89 3.98 2.47 1.83 1.67 1.38 1.20 1 1 1 1 1 1 1 2 1 1 1 P:z P:z P:z D:xz D:z2 D:yz D:xy P:z P:x P:x P:y -5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -5.278 -0.001 -5.593 -7.381 -5.593 0.67 1.00 1.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 0.67 65 62 61 117 117 117 117 117 65 62 65 C N N Cu Cu Cu Cu Cu C N C -3.984 2.00 153 A 42.27 7.56 6.35 3.93 3.84 3.13 2.45 2.43 2.13 1.98 1.88 1.74 1.52 1.39 1 1 2 1 1 2 1 1 1 1 1 1 1 1 D:x2-y2 P:y P:y D:yz P:x S S P:y P:x D:xz P:y P:y P:x P:x -5.278 -7.381 -0.001 -5.278 -7.381 -4.834 -18.911 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 2.00 1.00 0.00 2.00 1.00 1.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 117 61 117 117 62 117 61 105 76 117 109 107 71 70 Cu N Cu Cu N Cu N C C Cu C C C C -2.419 0.00 154 A 7.23 6.63 6.42 4.69 4.01 3.72 3.33 2.96 2.93 2.83 2.35 2.34 2.15 2.08 2.03 1.78 1.78 1.76 1.56 1.38 1.37 1.30 1.23 1.22 1.13 1.07 1.04 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:y P:y P:x P:y P:y P:y P:x P:y P:y P:y P:x P:y P:y P:z P:x P:x P:x P:x P:z P:x P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 0.67 102 99 96 93 81 86 108 94 92 98 100 106 87 104 110 105 69 103 101 102 84 88 85 89 99 83 100 76 72 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 -2.350 0.00 155 A 7.88 6.84 6.35 4.86 3.85 3.80 3.33 2.90 2.79 2.72 2.63 2.62 2.56 1.70 1.69 1.68 1.61 1.57 1.50 1.28 1.24 1.23 1.19 1.10 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x P:y P:y P:y P:z P:z P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 87 102 96 99 93 84 88 85 69 89 83 72 94 98 82 74 100 108 104 92 89 106 88 C C C C C C C C C C C C C C C C C C C C C C C C C C -1.700 0.00 156 A 21.05 20.16 13.24 12.36 2.25 2.22 2.05 1.95 1.70 1.19 1.18 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z S S S S P:x P:x P:y P:y D:yz -5.593 -5.593 -7.381 -7.381 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.278 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 64 66 61 62 8 5 9 3 66 64 66 110 117 C C N N H H H H C C C C Cu -1.666 0.00 157 A 11.78 11.18 10.80 9.87 7.62 7.24 7.15 6.62 2.57 2.27 2.22 2.01 1.44 1.33 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 -5.593 -5.593 -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 95 98 97 94 103 104 101 100 104 100 103 101 98 94 C C C C C C C C C C C C C C -1.650 0.00 158 A 12.56 12.42 11.61 11.33 6.56 6.41 6.12 5.99 3.26 3.23 2.54 2.48 1.09 1.07 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 -5.593 -5.593 -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 91 90 89 88 83 82 85 84 88 89 90 91 85 84 C C C C C C C C C C C C C C -1.613 0.00 159 A 10.69 10.65 9.76 9.57 9.14 8.53 8.31 8.12 2.53 2.42 2.07 1.82 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 94 97 95 98 104 100 103 101 103 101 104 100 103 C C C C C C C C C C C C C -1.587 0.00 160 A 12.24 12.15 11.97 11.59 6.73 6.72 6.69 6.50 1.84 1.63 1.56 1.55 1.50 1.43 1.35 1.29 1.21 1.20 1.19 1.18 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:z P:y P:z P:y P:z P:z 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 -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 85 84 82 83 88 90 89 91 83 82 84 83 85 91 90 82 88 85 89 84 C C C C C C C C C C C C C C C C C C C C -1.412 0.00 161 A 8.48 8.24 6.92 6.25 4.59 4.15 4.08 3.66 3.63 3.58 2.56 2.10 1.94 1.86 1.47 1.30 1.18 1.14 1.11 1.09 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:y P:y P:x P:x P:x P:y P:x P:y P:y P:y P:y P:y S P:x P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -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 1.00 0.67 0.67 0.67 0.67 93 96 105 108 106 87 92 76 109 69 95 97 101 98 94 117 90 108 74 91 C C C C C C C C C C C C C C C Cu C C C C -1.350 0.00 162 A 18.83 17.78 16.53 15.70 -1.27 1.26 1.22 1.20 -1.19 1.15 1.09 1.06 1.04 1 1 1 1 2 1 1 1 2 1 1 1 1 P:y P:y P:y P:y P:y P:x P:z P:z P:y P:z P:x P:y P:z -5.593 -5.593 -5.593 -5.593 11.972 -5.593 -5.593 -5.593 11.972 -5.593 -5.593 10.843 -5.593 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.00 0.67 0.67 0.00 0.67 107 110 109 106 107 74 109 66 109 106 70 48 110 C C C C C C C C C C C H C -1.293 0.00 163 A 7.67 7.49 6.24 5.56 5.22 5.04 3.59 3.49 2.74 2.48 2.33 2.16 1.78 1.74 1.68 1.55 1.51 1.48 1.39 1.38 1.35 1.31 1.21 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 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:y P:x P:x P:z P:x P:x P:y P:y P:x P:x P:z P:x 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 -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 87 92 69 76 93 96 108 105 72 110 90 91 87 82 74 95 97 83 89 92 86 88 71 107 C C C C C C C C C C C C C C C C C C C C C C C C -1.258 0.00 164 A 18.06 16.78 16.07 15.94 3.54 3.06 3.02 2.20 -1.22 -1.15 1.03 1.00 1 1 1 1 1 1 1 1 2 2 1 1 P:x P:x P:x P:x P:z P:z P:z P:z P:x P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 11.972 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.67 70 71 74 72 71 74 72 70 70 71 107 70 C C C C C C C C C C C C -0.680 0.00 165 A 22.79 15.65 7.98 7.97 -5.74 5.66 3.38 3.12 2.30 1.43 1.34 1.16 1.03 1.02 1.00 2 3 1 1 2 1 1 2 2 2 1 2 1 1 1 S S S S S S S S S S D:x2-y2 P:y P:x P:y P:x -4.834 1.324 -6.661 -6.661 18.492 -6.661 -18.911 10.544 10.544 10.544 -5.278 -0.001 -5.593 -5.593 -5.593 1.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 2.00 0.00 0.67 0.67 0.67 117 117 59 60 63 58 63 60 59 58 117 117 81 102 86 Cu Cu H H N H N H H H Cu Cu C C C -0.429 0.00 166 A 7.51 7.35 6.83 6.53 3.73 3.55 3.32 2.92 2.28 2.24 2.21 2.14 2.06 2.05 1.91 1.86 1.72 1.69 1.67 1.48 1.45 1.29 1.28 1.26 1.21 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 2 2 1 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:y P:z P:x P:z S P:y P:y P:x P:y P:x S P:y S S P:y 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 1.324 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -4.834 -0.001 -5.593 18.492 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.00 0.67 0.00 105 99 102 108 96 107 93 109 86 104 102 81 99 117 100 95 69 97 76 60 101 58 117 117 108 63 C C C C C C C C C C C C C Cu C C C C C H C H Cu Cu C N -0.343 0.00 167 A 8.51 8.41 8.21 7.79 3.12 3.12 2.97 2.81 2.67 2.56 2.56 2.43 2.20 2.17 1.82 1.66 1.46 1.29 1.28 1.19 1.11 1.08 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:x P:y P:x P:x P:x P:y P:x P:y P:z P:x P:x P:z P:x P:z P:y P:z 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 86 69 76 81 92 105 70 108 85 87 71 99 84 102 76 90 91 69 82 81 86 86 96 81 74 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 0.095 0.00 168 A 25.48 6.52 3.01 2.53 2.44 -2.21 2.01 1.99 1.97 1.87 1.80 1.77 -1.76 1.69 -1.53 1.52 1.51 1.48 1.46 -1.39 1.26 1.25 1.24 1.21 -1.19 1.18 1.14 1.07 1.06 1.06 1.05 1.01 1.01 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 2 1 1 1 2 2 1 2 1 2 1 2 1 1 P:z P:z S P:z S S S S S P:y S S S P:z S S P:x S S S S S S S S S S S S S S S P:y -0.001 -5.593 -6.661 -5.593 -6.661 12.567 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 12.567 -5.593 12.567 -6.661 -0.001 -6.661 10.544 12.567 -6.661 -6.661 -6.661 10.544 12.567 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 -5.593 0.00 0.67 1.00 0.67 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 117 65 35 64 2 115 19 57 20 117 24 56 78 66 113 53 117 26 57 80 1 51 14 35 116 18 18 22 56 39 2 12 115 Cu C H C H C H H H Cu H H C C C H Cu H H C H H H H C H H H H H H H C 0.368 0.00 169 A 5.16 4.87 4.76 4.59 -4.55 4.09 3.08 3.00 3.00 2.95 2.78 2.77 2.73 2.71 -2.67 2.64 2.54 -2.49 2.42 2.42 2.41 2.39 -2.36 -2.34 2.28 2.20 2.16 2.03 1.84 1.79 1.76 -1.73 1.65 1.64 1.63 1.57 1.51 1.47 1.41 1.38 1.30 1.30 1.28 1.27 1.19 1.17 1.17 1.10 1 1 1 1 2 3 1 1 1 2 1 2 2 1 2 1 1 2 1 1 1 1 2 2 2 1 1 2 2 2 2 2 1 1 2 2 1 2 1 2 2 2 2 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 S S S S S S S S -6.661 -6.661 -6.661 -6.661 12.567 1.324 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 12.567 -6.661 -6.661 18.492 -6.661 -6.661 -6.661 -6.661 12.567 12.567 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 12.567 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 -6.661 -6.661 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 9 8 59 60 68 117 58 52 23 9 7 8 7 22 79 10 12 63 15 5 17 3 67 77 23 51 14 10 12 17 60 65 21 27 52 14 6 22 16 59 15 3 5 6 28 51 54 18 H H H H C Cu H H H H H H H H C H H N H H H H C C H H H H H H H C H H H H H H H H H H H H H H H H 0.470 0.00 170 A 5.33 4.91 -4.24 3.87 3.58 3.55 -3.49 3.20 -3.11 3.03 2.98 2.96 2.93 2.71 2.65 2.62 2.40 2.36 2.24 2.09 2.06 1.94 1.76 1.69 1.68 1.67 1.64 1.63 1.52 1.51 1.49 1.46 1.39 1.36 1.32 -1.23 1.22 1.20 1.11 1.10 1.10 1.06 1.05 -1.05 1.00 1 1 2 1 1 1 2 1 2 1 2 2 1 1 2 2 1 1 1 1 2 2 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 12.567 -6.661 -6.661 -6.661 12.567 -6.661 12.567 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 12.567 -6.661 -14.091 10.544 10.544 -6.661 -6.661 -6.661 12.567 -6.661 1.00 1.00 0.00 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 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 2.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 5 3 67 37 47 53 114 49 116 38 5 3 50 36 53 37 55 48 54 6 50 47 38 49 45 46 23 48 52 27 36 55 28 13 6 79 21 67 52 54 9 51 11 106 17 H H C 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 H H H H H C H C H H H H H C H 0.643 0.00 171 A 5.81 5.53 5.43 5.03 4.94 4.35 4.16 4.00 3.96 3.90 3.85 3.13 3.10 2.94 2.92 2.46 2.42 2.26 2.18 2.18 2.16 2.13 2.09 1.89 1.85 1.82 1.74 1.69 1.67 1.66 1.64 1.56 1.47 -1.47 -1.42 -1.42 -1.33 1.32 1.31 -1.26 1.24 -1.14 -1.14 -1.13 1.12 1.07 1.06 -1.04 -1.02 1.02 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 10.544 10.544 12.567 12.567 12.567 12.567 -4.834 -6.661 12.567 10.544 12.567 12.567 12.567 10.544 -6.661 -6.661 12.567 12.567 -6.661 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 42 44 43 41 40 4 32 31 34 45 33 46 30 29 49 44 28 43 45 40 27 41 42 32 46 31 30 29 34 47 33 4 49 98 94 97 95 117 7 96 28 104 89 88 27 13 11 91 90 6 100 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C Cu H C H C C C H H H C C H C 0.704 0.00 172 A 8.90 8.10 8.02 7.12 6.54 6.51 6.47 6.41 5.05 4.91 3.21 3.20 3.18 2.57 2.54 2.51 2.50 2.49 2.31 2.22 -2.04 -2.02 -1.91 1.87 1.82 -1.71 -1.70 -1.63 -1.60 -1.53 1.48 1.45 1.41 1.38 -1.29 -1.28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 1 2 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 S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 12.567 12.567 12.567 10.544 10.544 12.567 12.567 12.567 12.567 12.567 10.544 -6.661 10.544 -6.661 12.567 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 4 33 34 42 31 41 32 43 40 44 4 33 34 42 41 43 31 32 30 29 90 91 92 40 44 89 88 95 97 96 30 46 29 45 94 98 H H H H H H H H H H H H H H H H H H H H C C C H H C C C C C H H H H C C 0.841 0.00 173 A 4.83 4.68 4.67 4.47 4.20 3.88 3.76 3.70 3.55 3.53 2.50 2.42 2.40 2.18 2.14 2.09 2.05 1.83 1.83 1.80 1.78 1.77 1.73 1.65 1.64 1.64 1.60 1.59 1.55 1.50 1.40 1.39 1.36 1.34 1.24 1.19 1.15 -1.10 1.04 1.03 1.03 -1.03 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 2 2 2 1 1 1 2 2 2 1 1 1 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -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 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 -6.661 -6.661 12.567 10.544 10.544 10.544 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 117 41 42 49 4 33 43 34 50 7 13 11 1 49 40 6 28 27 50 38 42 21 48 31 41 7 4 1 16 32 10 33 43 34 44 47 52 95 13 6 38 96 Cu H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C H H H C 0.916 0.00 174 A 8.58 6.96 5.14 4.99 3.50 3.44 3.21 2.86 2.78 2.72 -2.66 2.48 2.34 -2.13 2.06 2.00 1.84 1.84 1.69 -1.67 1.64 1.63 1.59 1.54 1.54 1.50 1.41 1.27 1.23 1.22 1.21 -1.17 1.16 1.16 1.14 1.13 1.07 1.01 1 2 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 2 2 1 1 2 1 2 2 2 1 1 2 2 1 2 2 1 1 P:z P:z P:z P:z S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -5.593 -0.001 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 12.567 10.544 -6.661 -6.661 -6.661 -6.661 12.567 10.544 10.544 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 -6.661 -6.661 12.567 10.544 -6.661 10.544 10.544 -6.661 -6.661 0.67 0.00 0.67 0.67 1.00 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 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 65 117 64 66 57 22 21 25 18 15 79 54 57 77 22 16 59 39 55 116 25 21 48 13 15 56 18 56 54 27 47 115 39 36 55 16 11 17 C Cu C C H H H H H H C H H C H H H H H C H H H H H H H H H H H C H H H H H H 0.998 0.00 175 A 5.93 -5.04 4.11 4.11 4.11 4.04 3.67 -3.62 3.41 3.33 3.14 3.06 3.04 -3.00 -2.96 2.95 2.57 2.53 2.42 2.37 2.24 2.20 2.18 2.14 2.01 1.96 1.95 1.94 1.86 1.83 1.78 1.74 1.69 1.67 1.51 1.51 1.44 1.43 1.42 1.40 1.30 1.15 1.13 1.11 1.07 1.07 1.06 1.05 1.02 -1.02 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 1 1 1 2 2 1 2 1 2 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 -6.661 -14.091 10.544 10.544 -6.661 10.544 -6.661 10.544 10.544 -6.661 12.567 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 2.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 55 116 16 47 38 53 54 114 21 55 36 48 23 77 79 37 28 53 16 11 17 48 38 47 15 50 21 54 20 22 36 11 37 23 50 20 28 46 27 13 116 17 15 5 13 1 1 22 49 78 H C H H H H H C H H H H H C C H H H H H H H H H H H H H H H H H H H H H H H H H C H H H H H H H H C 1.090 0.00 176 A 7.09 5.76 3.98 -3.79 3.72 3.50 3.37 3.35 3.21 3.18 3.05 2.93 2.76 2.37 2.34 2.21 2.20 2.17 2.17 2.15 -2.14 2.11 2.03 1.99 1.88 -1.85 1.78 1.76 1.71 1.64 1.62 1.45 -1.43 1.30 1.18 1.16 1.14 1.13 1.13 1.12 1.07 1.06 1.00 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 2 1 1 2 1 2 1 2 2 2 1 1 1 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -6.661 10.544 10.544 12.567 -6.661 10.544 -6.661 -6.661 10.544 -6.661 12.567 -6.661 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 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 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 28 49 8 68 9 30 47 27 45 5 10 28 4 42 33 29 34 49 46 3 67 41 11 8 9 83 43 10 37 12 5 20 103 13 47 27 4 17 1 23 3 30 14 H H H C H H H H H H H H H H H H H H H H C H H H H C H H H H H H C H H H H H H H H H H 1.257 0.00 177 A 5.31 5.08 4.92 4.48 3.53 3.35 3.21 3.20 3.10 3.07 -2.82 2.74 2.67 2.58 2.50 2.42 2.38 2.20 2.04 1.91 1.86 1.85 1.79 1.78 -1.76 1.63 -1.61 1.44 -1.44 1.32 1.29 1.28 1.24 1.22 1.20 1.18 1.12 -1.11 1.08 1.07 -1.01 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 12.567 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 12.567 10.544 12.567 10.544 12.567 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 10.544 10.544 12.567 10.544 10.544 12.567 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 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 0.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 39 57 18 25 7 6 57 27 39 10 115 18 29 15 56 25 30 36 45 28 22 58 7 49 67 6 113 10 68 4 47 3 33 115 46 27 15 80 56 36 78 H H H H H H H H H H C H H H H H H H H H H H H H C H C H C H H H H C H H H C H H C 1.347 0.00 178 A 7.06 6.56 5.46 4.36 3.76 3.70 3.44 3.36 3.25 2.95 2.95 2.64 -2.23 1.97 1.88 1.77 1.66 1.64 1.48 1.46 1.43 1.43 1.37 1.31 -1.23 -1.20 1.19 -1.11 1.11 1.08 1.03 -1.00 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 2 2 2 2 2 1 3 S S S S S S S S S S S S S P:z P:z P:z S P:x S S S S S S P:x 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 10.544 12.567 -5.593 -5.593 -5.593 10.544 -7.381 -6.661 10.544 10.544 -6.661 -6.661 -6.661 15.778 12.567 10.544 12.567 10.544 10.544 -6.661 1.324 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 0.67 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 117 8 59 29 46 27 17 5 58 47 16 17 77 65 66 64 59 63 34 8 29 43 37 18 63 78 46 68 37 27 11 117 Cu H H H H H H H H H H H C C C C H N H H H H H H N C H C H H H Cu 1.482 0.00 179 A 7.17 6.35 5.73 3.86 3.69 2.90 2.83 2.79 2.49 2.47 2.30 2.19 2.05 1.96 1.96 1.95 1.91 1.68 1.67 1.58 1.56 1.50 -1.46 1.45 1.43 1.38 1.35 1.26 1.25 -1.18 1.13 -1.11 -1.08 1.08 -1.08 1.08 1.04 1.03 1.03 1.00 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 2 2 2 2 1 1 2 2 1 S S S P:z S S S S S S S S S S S S S S S S S S P:z S P:z P:z S S S S S S S S P:z S S S S P:x -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 11.972 10.544 -5.593 -5.593 -6.661 10.544 -6.661 12.567 -6.661 12.567 12.567 10.544 11.972 -6.661 -6.661 10.544 10.544 -5.593 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 0.67 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 30 45 28 65 49 30 55 27 32 9 45 28 14 33 60 29 31 25 48 7 3 32 85 27 64 66 21 49 13 104 41 116 85 25 104 57 53 53 29 66 H H H C H H H H H H H H H H H H H H H H H H C H C C H H H C H C C H C H H H H C 1.515 0.00 180 A 14.33 8.03 5.82 5.49 5.30 4.60 3.58 3.43 2.57 2.41 2.41 2.36 2.30 -2.22 2.10 1.85 1.85 1.81 -1.63 1.61 1.58 -1.58 -1.52 1.45 -1.32 1.32 1.23 1.21 -1.19 1.18 1.15 -1.14 1.08 1.08 1 1 1 2 1 1 1 2 2 1 2 1 1 2 2 1 2 1 2 1 1 2 2 1 2 2 1 1 2 1 2 2 1 1 S S S S S S S S S S P:z S S S S S S S S S S P:z P:z S S S S S P:z S S S S P:z -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -0.001 -6.661 -6.661 12.567 10.544 -6.661 10.544 -6.661 12.567 -6.661 -6.661 11.972 11.972 -6.661 12.567 10.544 -6.661 -6.661 11.972 -6.661 10.544 12.567 -6.661 -5.593 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 46 47 40 46 43 54 44 40 47 26 117 5 1 100 54 49 43 37 116 52 24 100 94 57 101 44 9 51 101 45 37 80 41 65 H H H H H H H H H H Cu H H C H H H H C H H C C H C H H H C H H C H C 1.542 0.00 181 A 8.07 7.46 4.67 4.17 4.15 3.96 3.48 3.37 2.91 2.79 2.31 2.29 2.22 2.02 1.92 1.82 -1.69 1.68 1.55 1.54 1.53 1.49 -1.38 1.30 -1.27 1.17 1.15 1.11 1.09 1.05 1.01 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 2 2 1 2 1 1 2 1 2 2 S S P:y S S S S S S S S P:x S S S S P:x S S P:x S S S S S S S S S S S -6.661 -6.661 -0.001 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -7.381 -6.661 -6.661 10.544 10.544 15.778 -6.661 -6.661 -5.593 10.544 10.544 12.567 -6.661 12.567 -6.661 -6.661 10.544 -6.661 10.544 10.544 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 29 59 117 56 117 7 34 27 31 29 26 63 19 12 56 31 63 58 20 68 59 7 84 21 115 32 3 34 8 58 26 H H Cu H Cu H H H H H H N H H H H N H H C H H C H C H H H H H H 1.590 0.00 182 A 6.52 5.14 4.71 4.34 3.62 3.40 3.33 2.94 2.65 2.63 2.59 2.45 2.33 2.28 2.09 2.05 2.02 1.92 1.89 1.89 1.84 1.74 1.72 1.56 1.55 1.46 1.45 1.37 1.37 -1.27 1.24 1.22 -1.18 1.10 1.06 1.06 1.05 1.02 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 2 2 2 1 2 2 2 2 1 2 2 1 2 1 S S S S S S S S S S S P:z S S P:z S S S S S S S S S S P:z P:y S S P:z S S S P:z S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 -6.661 10.544 -5.593 10.544 -6.661 -4.834 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -0.001 10.544 -6.661 11.972 10.544 10.544 12.567 -5.593 10.544 10.544 -6.661 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.67 0.00 1.00 1.00 0.00 1.00 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 0.67 0.00 0.00 1.00 0.00 1.00 30 45 9 32 44 33 31 41 40 28 30 65 23 32 64 45 59 117 44 26 15 49 34 13 29 117 117 31 43 85 33 23 77 66 40 41 35 9 46 H H H H H H H H H H H C H H C H H Cu H H H H H H H Cu Cu H H C H H C C H H H H H 1.644 0.00 183 A 4.33 4.09 4.06 4.05 3.80 3.70 3.19 3.03 2.76 2.70 2.66 2.44 2.14 1.99 -1.97 1.78 -1.75 1.69 1.60 1.54 1.50 1.47 1.43 1.37 1.34 1.31 1.24 1.22 1.19 1.19 1.18 1.16 1.11 -1.10 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 3 2 S S S S S S S P:y S S S S S S S S S S P:z S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 12.567 -6.661 -5.593 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 1.324 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 3 29 45 38 117 48 60 117 30 55 50 6 21 36 67 38 114 8 65 46 11 22 55 4 3 13 6 10 29 52 35 45 117 79 H H H H Cu H H Cu H H H H H H C H C H C H H H H H H H H H H H H H Cu C 1.795 0.00 184 A 5.56 5.25 4.13 3.79 3.79 2.94 2.94 2.92 2.91 2.79 2.73 2.56 2.16 2.10 2.06 1.94 1.86 1.81 1.79 1.76 1.74 1.63 1.43 1.40 1.35 1.34 1.27 1.22 1.16 1.15 1.15 -1.14 1.10 1.09 1.08 1.04 -1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 S S S S S S P:y P:y S P:y S P:y P:y S P:y P:y S S P:y P:y S S P:z P:y S S S S P:z P:z S P:z S S P:y S P:z P:y S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 10.544 -5.593 -5.593 10.544 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 10.544 -5.593 -5.593 -6.661 11.972 10.544 -6.661 -5.593 10.544 11.972 -5.593 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.00 0.67 0.67 0.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.00 0.67 0.67 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.67 1.00 41 44 52 51 50 43 103 102 40 101 60 104 97 44 99 96 41 56 100 95 59 1 106 109 36 48 38 50 94 98 12 98 43 17 108 1 106 107 25 H H H H H H C C H C H C C H C C H H C C H H C C H H H H C C H C H H C H C C H 1.824 0.00 185 A 6.32 5.77 4.56 4.01 3.98 3.82 3.64 3.25 3.18 3.09 2.75 2.66 2.36 1.91 1.77 1.69 1.59 1.56 1.49 1.47 1.42 1.41 1.33 1.33 1.32 1.30 1.23 -1.21 -1.21 1.17 1.14 1.13 1.11 1.10 1.08 1.08 1.07 1.04 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 S S S S S S S S S S S S P:z S S S S P:x S S S S S S P:z P:z P:z P:y P:x S S S S P:x S S S P:y -6.661 1.324 -6.661 -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 10.544 -5.593 -6.661 -6.661 10.544 10.544 10.544 -6.661 -7.381 -5.593 -5.593 11.972 11.972 -6.661 -6.661 -6.661 10.544 -5.593 10.544 10.544 -6.661 -5.593 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.67 0.00 0.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 0.67 7 117 11 16 10 38 6 50 33 32 39 60 117 18 52 12 16 65 30 59 32 7 38 56 63 66 64 77 65 31 34 26 39 81 33 11 51 65 H Cu H H H H H H H H H H Cu H H H H C H H H H H H N C C C C H H H H C H H H C 1.855 0.00 186 A 11.70 4.63 3.80 3.02 2.91 2.74 2.66 2.61 2.36 2.35 2.28 2.18 2.09 2.05 1.78 -1.68 1.65 -1.63 1.46 1.45 1.40 1.38 -1.36 1.32 1.29 1.27 1.23 1.21 1.21 1.20 1.20 1.17 1.17 1.16 1.15 1.09 -1.06 1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 S S S S S S S S S S S S S S P:z P:x S P:y S S P:x S P:x P:x S S S P:x S P:x S P:x S S S S P:y P:x -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -5.593 11.972 -6.661 11.972 -6.661 -6.661 -5.593 -6.661 11.972 -5.593 10.544 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 10.544 10.544 11.972 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 1.00 0.67 1.00 0.00 0.67 0.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.00 0.00 0.00 0.67 7 13 6 9 37 21 10 34 14 31 7 1 26 39 65 67 5 68 18 45 83 23 65 68 13 55 58 65 48 81 3 67 46 33 37 21 79 82 H H H H H H H H H H H H H H C C H C H H C H C C H H H C H C H C H H H H C C 1.901 0.00 187 A 4.99 3.87 2.52 2.50 2.47 2.40 2.23 2.20 2.12 2.00 1.96 1.93 1.90 1.87 1.83 -1.79 1.73 1.71 1.61 1.60 1.52 1.48 1.43 1.25 1.22 1.10 1.08 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 3 1 1 2 S S S P:x P:z S P:z P:x P:x P:x P:x S P:x P:z S P:z S S S P:x S S S P:x P:z S S P:x S -6.661 -6.661 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 15.778 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 1.324 -6.661 -5.593 10.544 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.00 1.00 0.67 0.00 59 60 45 83 63 58 65 81 82 92 91 56 90 66 29 63 33 12 14 85 17 32 1 86 64 117 20 84 56 H H H C N H C C C C C H C C H N H H H C H H H C C Cu H C H 2.072 0.00 188 A 2.75 2.64 2.57 2.53 2.50 2.25 2.24 2.11 1.91 1.73 1.67 1.64 1.64 1.60 1.58 1.58 1.47 1.46 1.43 1.38 1.36 1.36 1.35 1.31 1.30 1.27 1.27 1.26 1.22 1.21 1.21 1.18 1.18 1.16 1.14 1.07 1.07 1.06 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 S P:x S S S S P:x P:x P:x S S S P:x P:x S P:x S S S S P:x P:z S S P:x S P:x P:x P:z P:x S P:x P:x S P:y S P:y P:y S P:x -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 1.324 -6.661 -6.661 -6.661 -5.593 -5.593 10.544 -6.661 -5.593 10.544 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 10.544 -5.593 10.544 -5.593 -5.593 -6.661 -5.593 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 0.67 0.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.00 0.67 0.00 0.67 0.67 1.00 0.67 53 88 57 20 34 33 92 90 89 31 21 29 82 87 22 69 117 32 14 46 91 91 57 13 81 53 83 71 84 84 12 85 70 34 96 33 94 95 30 74 H C H H H H C C C H H H C C H C Cu H H H C C H H C H C C C C H C C H C H C C H C 2.135 0.00 189 A 7.28 6.76 6.39 4.52 3.79 3.18 3.12 3.01 2.83 2.80 2.54 2.02 1.93 1.90 1.83 1.70 1.62 1.61 1.58 1.55 1.47 -1.47 1.46 1.42 1.41 1.38 1.34 1.30 -1.28 1.28 1.28 1.22 1.21 -1.20 -1.17 1.13 1.09 1.09 1.03 1.02 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 2 2 1 1 1 1 1 S S S S S S S S S S P:y P:y P:y S S P:z S S P:y S S P:z S S P:y P:y S S S P:z S S P:x P:z S S P:y S S P:z -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -5.593 -5.593 -5.593 -6.661 10.544 -0.001 -6.661 -6.661 -5.593 -6.661 -6.661 11.972 10.544 -6.661 -5.593 -5.593 -6.661 10.544 12.567 -5.593 10.544 -6.661 -5.593 11.972 12.567 -6.661 -7.381 -6.661 -6.661 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 0.67 0.67 1.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 1.00 0.67 0.67 1.00 0.00 0.00 0.67 0.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 0.67 41 60 43 44 49 40 41 47 12 43 108 109 107 3 44 117 37 20 110 58 39 97 49 1 105 106 15 47 95 103 40 23 113 95 97 33 63 48 36 101 H H H H H H H H H H C C C H H Cu H H C H H C H H C C H H C C H H C C C H N H H C 2.155 0.00 190 A 10.71 5.85 3.71 2.97 2.79 2.75 2.65 2.56 2.55 2.52 2.48 2.29 2.24 2.14 2.01 1.84 1.79 1.72 1.63 1.58 1.55 1.55 1.55 -1.54 -1.38 1.32 1.24 1.18 -1.17 1.16 1.11 1.11 1.11 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 2 2 1 S S S S S P:z S S S S S S S S S P:z S S S P:y P:z S S S P:z S S S S S P:x S S S P:x -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 1.324 -6.661 -6.661 -7.381 -7.381 10.544 -6.661 12.567 15.778 -6.661 10.544 -6.661 12.567 -6.661 -5.593 -6.661 10.544 10.544 -5.593 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 1.00 0.00 0.00 0.67 60 17 33 20 34 78 38 24 32 37 23 28 58 2 17 113 117 57 39 63 63 33 19 77 63 59 34 27 114 31 70 51 38 32 69 H H H H H C H H H H H H H H H C Cu H H N N H H C N H H H C H C H H H C 2.257 0.00 191 A 7.24 6.15 5.18 2.87 2.63 2.58 -2.51 2.31 2.11 2.09 2.09 2.05 1.84 -1.83 1.80 1.75 1.65 1.65 1.64 1.63 1.62 1.58 1.57 -1.52 1.52 1.46 1.36 1.35 1.33 1.09 1.05 1.05 1.02 1.00 1 3 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 S S S S P:y S P:y S S S S P:y P:y S P:y P:y P:y S P:y S P:y P:y S S P:y S S S P:y S S P:y S S -6.661 1.324 -6.661 -6.661 -5.593 -6.661 15.778 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 12.567 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 12.567 -5.593 10.544 10.544 -6.661 -0.001 -6.661 -6.661 -5.593 -6.661 -6.661 1.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 1.00 0.67 1.00 1.00 58 117 60 26 105 16 63 25 40 43 11 97 109 80 63 93 96 18 106 55 110 98 45 78 95 26 58 52 117 35 19 94 14 41 H Cu H H C H N H H H H C C C N C C H C H C C H C C H H H Cu H H C H H 2.287 0.00 192 A 6.12 6.09 5.52 -3.71 3.57 3.18 2.56 2.54 2.36 2.36 2.33 2.32 2.17 1.97 1.91 1.76 1.62 1.59 1.51 1.50 1.48 1.43 1.37 1.37 1.36 1.29 1.24 1.23 1.17 1.16 1.08 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 3 1 1 S S S S S S S S S P:y S S S S S S S S S P:y S S S S S S S S S S P:z -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 1.324 -6.661 -5.593 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.67 56 25 26 80 31 4 3 27 35 115 26 40 25 14 30 34 80 47 43 108 42 45 31 4 17 55 11 50 117 20 115 H H H C H H H H H C H H H H H H C H H C H H H H H H H H Cu H C 2.359 0.00 193 A 7.10 4.36 3.99 3.85 3.68 2.92 2.66 2.60 2.32 2.27 2.16 -2.12 1.85 1.84 1.65 1.41 1.40 1.36 1.34 1.32 1.31 1.30 1.29 1.28 1.21 -1.19 1.19 1.18 -1.17 1.16 1.12 1.12 1.12 1.10 1.07 1.05 -1.02 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 2 1 1 S S S S S S S S P:y S S S S S S S P:y S S S S P:y S S S P:y S S S P:y S P:x P:y S S S P:y S P:y -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -7.381 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 10.544 -5.593 -6.661 10.544 -6.661 11.972 -6.661 -6.661 12.567 -5.593 10.544 -5.593 -5.593 10.544 -6.661 -14.091 15.778 -6.661 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.67 0.00 0.67 0.67 0.00 1.00 2.00 0.00 1.00 0.67 58 26 59 22 48 1 53 25 63 42 35 113 54 47 52 39 80 2 40 5 54 94 13 22 15 80 8 14 116 96 39 69 95 47 36 113 63 44 98 H H H H H H H H N H H C H H H H C H H H H C H H H C H H C C H C C H H C N H C 2.410 0.00 194 A 4.87 3.20 3.06 2.88 2.86 2.70 2.44 2.28 2.24 2.20 2.09 2.08 2.01 1.85 1.64 -1.58 1.51 1.44 1.43 1.41 1.40 1.28 1.28 1.28 -1.27 1.19 1.19 1.15 1.14 1.14 1.13 1.09 1.07 1.07 -1.05 1.04 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S P:x P:x S P:x S S S P:x P:x P:y P:x S P:x S P:x S S P:x S P:x S P:x S P:y P:x S P:x -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 12.567 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 12.567 -5.593 -14.091 10.544 -5.593 -14.091 -5.593 -6.661 -5.593 -6.661 15.778 -5.593 -6.661 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.00 0.67 2.00 0.00 0.67 2.00 0.67 1.00 0.67 1.00 0.00 0.67 1.00 0.67 58 53 24 23 59 51 18 20 21 3 31 91 87 34 89 78 13 22 92 76 80 69 12 90 80 74 80 24 72 78 79 33 73 27 63 75 30 71 H H H H H H H H H H H C C H C C H H C C C C H C C C C H C C C H C H N C H C 2.470 0.00 195 A 12.95 7.35 6.91 6.91 6.02 5.32 3.00 -2.97 2.90 -2.65 2.57 2.15 2.11 2.04 2.04 1.93 1.91 1.86 1.86 1.85 1.80 1.77 1.73 1.59 -1.52 1.48 -1.46 -1.39 1.37 -1.16 1.12 1.10 1.05 -1.05 1.01 1 1 1 1 1 2 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 3 1 1 2 1 S S S S S S S S S P:x S S S P:y S S P:y S S S P:z S S S S S S P:z S P:z S P:z S P:z P:x -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -6.661 11.972 -6.661 10.544 -6.661 -0.001 10.544 -6.661 -7.381 -6.661 -6.661 -14.091 -5.593 10.544 -6.661 -6.661 12.567 -6.661 12.567 11.972 -6.661 11.972 1.324 -5.593 -6.661 11.972 -5.593 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 2.00 0.67 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.67 42 40 54 44 58 42 36 96 47 96 49 40 57 117 44 35 63 56 10 96 115 54 39 1 94 12 98 115 14 116 117 116 2 94 113 H H H H H H H C H C H H H Cu H H N H H C C H H H C H C C H C Cu C H C C 2.481 0.00 196 A 14.56 8.01 7.97 7.66 5.95 3.44 -3.29 3.25 -2.81 2.78 2.56 2.34 2.17 2.12 2.05 -2.03 1.96 1.92 1.78 -1.76 1.67 1.56 -1.51 -1.45 1.38 1.36 1.27 1.26 1.25 1.25 -1.01 1 1 3 1 2 1 2 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 S S S S S S S S P:y S S S S S S S S S S S S S S S S S S S S S P:y -6.661 -6.661 1.324 -6.661 10.544 -6.661 12.567 -6.661 11.972 -6.661 -6.661 10.544 10.544 -6.661 -14.091 12.567 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 12.567 12.567 -6.661 -6.661 -6.661 -14.091 10.544 -6.661 11.972 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 2.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 2.00 0.00 1.00 0.00 4 32 117 31 4 27 92 28 92 23 22 32 31 15 92 79 2 6 53 89 35 16 88 113 39 1 51 89 22 54 89 H H Cu H H H C H C H H H H H C C H H H C H H C C H H H C H H C 2.590 0.00 197 A 6.22 5.16 4.47 2.86 2.31 2.09 2.02 2.02 -1.93 1.91 1.83 1.82 1.79 1.77 1.76 1.75 1.74 -1.74 1.72 1.62 -1.48 1.48 1.42 1.40 1.35 1.33 1.30 1.23 1.20 1.19 1.16 -1.13 1.12 1.09 1.06 1.05 1.03 1.02 -1.02 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 S S S S S S S S S S S S P:x S P:x S S P:x P:x S S P:x P:y S S S S P:x S P:x P:x P:y P:z S P:y P:y P:y P:z S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 11.972 -5.593 10.544 12.567 -5.593 -5.593 -6.661 -6.661 -6.661 10.544 -5.593 -6.661 -5.593 -5.593 11.972 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 12.567 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.00 0.67 0.00 0.00 0.67 0.67 1.00 1.00 1.00 0.00 0.67 1.00 0.67 0.67 0.00 0.67 2.00 0.67 0.67 0.67 0.67 0.00 15 50 10 36 11 39 15 38 68 44 42 25 114 26 88 8 6 114 87 10 113 89 94 23 2 20 36 90 18 91 92 77 106 68 93 95 96 72 79 H H H H H H H H C H H H C H C H H C C H C C C H H H H C H C C C C C C C C C C 2.653 0.00 198 A 8.38 4.96 4.78 4.50 4.06 3.46 3.27 3.24 2.94 2.81 2.46 2.45 2.35 -2.00 1.92 1.90 1.85 1.75 -1.73 1.58 1.52 1.51 1.38 1.29 1.20 1.19 -1.18 1.16 1.15 -1.15 1.11 1.08 1.07 -1.07 -1.02 1.02 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 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 S P:y S S S S S S P:z -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 10.544 11.972 -14.091 -6.661 -6.661 -5.593 -6.661 -6.661 -14.091 12.567 -6.661 -5.593 12.567 10.544 -6.661 -6.661 12.567 12.567 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 2.00 1.00 1.00 0.67 1.00 1.00 2.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 0.67 42 54 40 4 1 30 44 42 45 36 6 31 34 96 33 32 28 4 96 96 52 12 98 51 3 94 94 25 89 67 40 22 43 92 113 90 H H H H H H H H H H H H H C H H H H C C H H C H H C C H C C H H H C C C 2.681 0.00 199 A 5.35 5.06 4.88 4.11 3.02 2.49 2.25 2.15 1.99 1.96 1.95 1.93 1.81 1.69 1.64 1.63 1.62 1.59 1.53 1.52 1.49 1.46 1.42 -1.41 1.39 1.37 1.35 -1.28 1.25 -1.22 1.18 1.15 1.14 1.13 1.12 1.05 1.04 1.02 3 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 2 1 2 1 1 S S S S P:x S S S S S S S S P:x P:z S S S S P:x S S P:x S S P:z S S S S S S S S P:x S S P:z 1.324 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -14.091 -5.593 -6.661 -6.661 -5.593 12.567 -6.661 -5.593 -6.661 12.567 -14.091 12.567 -6.661 -6.661 10.544 10.544 -5.593 10.544 -14.091 -5.593 0.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 2.00 0.67 1.00 1.00 0.67 0.00 1.00 0.67 1.00 0.00 2.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 2.00 0.67 117 4 29 32 88 39 13 33 57 4 27 50 12 90 87 11 51 17 89 89 37 34 92 84 60 91 22 89 90 92 31 42 29 32 87 39 84 86 Cu H H H C H H H H H H H H C C H H H C C H H C C H C H C C C H H H H C H C C 2.699 0.00 200 A 6.96 6.56 6.52 6.43 2.99 2.91 2.89 2.83 2.63 2.28 2.28 2.23 2.12 -2.04 1.99 1.86 -1.85 -1.84 1.83 -1.74 1.73 1.65 1.62 1.61 1.60 1.48 1.46 1.42 -1.37 1.36 1.29 1.24 1.22 1.21 1.20 1.18 1.18 1.17 1.17 1.14 1.14 -1.13 1.05 -1.03 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 2 S S S S S S S S P:y S S S P:y S P:y S S S S S S P:y P:z P:z P:z P:y S S P:z P:y S P:z S P:y S P:z S S S S S P:z P:y P:z -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -5.593 10.544 -6.661 10.544 -5.593 12.567 -5.593 -6.661 12.567 12.567 -14.091 12.567 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -6.661 11.972 -5.593 1.324 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -14.091 -6.661 -6.661 11.972 -5.593 11.972 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 0.67 0.00 0.67 1.00 0.00 0.00 2.00 0.00 2.00 0.67 0.67 0.67 0.67 0.67 2.00 1.00 0.00 0.67 0.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 2.00 1.00 1.00 0.00 0.67 0.00 46 41 45 43 52 38 45 46 94 41 55 43 93 100 98 37 104 95 95 97 97 95 96 93 99 97 100 5 97 96 117 95 49 105 48 97 59 47 104 36 39 104 114 95 H H H H H H H H C H H H C C C H C C C C C C C C C C C H C C Cu C H C H C H H C H H C C C 2.739 0.00 201 A 6.84 6.46 5.08 4.49 3.08 2.81 2.59 2.46 2.45 2.43 2.41 2.34 2.20 -2.17 2.17 1.74 1.73 -1.63 1.54 -1.52 1.47 1.44 -1.41 1.41 1.41 1.41 1.32 1.27 1.27 -1.20 1.20 -1.18 1.15 1.11 1.11 1.10 1.10 -1.06 -1.03 1.01 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 3 2 2 2 2 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 1 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 P:y S P:z 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 10.544 -6.661 12.567 -6.661 -14.091 1.324 12.567 10.544 12.567 10.544 -14.091 12.567 -6.661 10.544 -14.091 -6.661 -6.661 10.544 12.567 -14.091 11.972 -6.661 -5.593 -6.661 -6.661 -6.661 12.567 12.567 -5.593 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 0.00 2.00 1.00 1.00 0.00 0.00 2.00 0.00 1.00 0.67 1.00 1.00 1.00 0.00 0.00 0.67 1.00 1.00 15 30 20 34 33 56 4 22 36 31 1 15 54 79 45 91 117 85 30 91 34 79 77 43 22 85 42 26 33 68 88 77 29 90 40 8 12 116 114 92 9 21 H H H H H H H H H H H H H C H C Cu C H C H C C H H C H H H C C C H C H H H C C C H H 2.856 0.00 202 A 5.26 3.58 3.31 3.27 2.81 2.45 2.34 2.08 2.08 2.01 2.00 1.83 1.79 1.75 1.68 1.67 1.62 1.61 1.48 1.46 1.44 1.43 1.34 1.33 1.21 1.18 1.17 1.14 1.08 1.07 1.05 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 2 1 1 1 1 1 2 1 2 1 1 1 S S S S S S P:y S S P:y S S P:y S S S P:y S P:y S P:y P:y S P:y S P:y S S P:y S P:y P:x S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -0.001 -6.661 -5.593 -6.661 -5.593 -6.661 10.544 -5.593 10.544 -5.593 -5.593 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.00 1.00 0.67 1.00 0.67 1.00 0.00 0.67 0.00 0.67 0.67 1.00 10 56 18 51 23 41 100 16 13 99 26 33 105 46 43 60 104 48 102 34 68 117 29 103 24 93 58 41 101 10 106 115 6 H H H H H H C H H C H H C H H H C H C H C Cu H C H C H H C H C C H 2.894 0.00 203 A 7.73 3.06 2.99 2.94 2.89 2.82 2.74 2.70 2.61 2.17 -1.88 1.87 1.82 1.70 -1.59 1.59 1.58 1.53 1.52 1.48 1.35 1.31 1.30 1.18 1.17 1.11 1.03 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 3 1 S S S S S P:z S S S S P:y 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 -5.593 -6.661 -6.661 -6.661 -6.661 11.972 10.544 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 1.324 -6.661 1.00 1.00 1.00 1.00 1.00 0.67 1.00 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 0.00 1.00 1.00 1.00 1.00 0.00 1.00 53 22 54 18 57 116 6 36 46 25 116 53 11 14 78 29 44 56 17 60 18 21 20 5 30 117 42 H H H H H C H H H H C H H H C H H H H H H H H H H Cu H 2.912 0.00 204 A 3.34 3.11 2.71 2.50 2.46 2.44 2.28 2.09 2.05 1.89 1.87 1.87 1.73 1.63 1.61 1.60 1.59 1.46 1.41 1.39 1.37 1.25 1.24 1.16 1.11 1.09 1.08 1.07 1.07 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 S P:y P:x P:y P:x S P:y P:y P:z P:y S P:y P:x S P:x P:y P:x P:y S P:y S P:x S P:z P:z S -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 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 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 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 84 86 81 82 83 85 26 100 76 99 74 36 104 103 76 102 33 101 87 56 72 80 89 105 17 93 39 91 10 102 81 12 C C C C C C H C C C C H C C C C H C C H C C C C H C H C H C C H 3.003 0.00 205 A 10.61 10.19 5.41 5.14 4.16 4.12 3.50 3.23 -2.57 2.48 2.13 -2.00 1.84 1.83 1.58 1.57 1.39 1.38 -1.37 1.34 -1.30 1.27 1.27 -1.13 1.13 1.11 1.10 1.06 -1.06 1.03 1.03 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 S S S S S S S S S P:z S P:z S S S S P:z S P:y P:x S P:x S P:x P:y P:y P:y S P:z S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -5.593 -6.661 11.972 -6.661 -14.091 -6.661 10.544 -5.593 -14.091 11.972 -5.593 12.567 -5.593 -6.661 11.972 -5.593 -7.381 -5.593 -6.661 11.972 -6.661 -4.834 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 2.00 1.00 0.00 0.67 2.00 0.00 0.67 0.00 0.67 1.00 0.00 0.67 1.00 0.67 1.00 0.00 1.00 1.00 37 6 53 36 20 58 39 6 67 114 48 114 11 67 15 37 112 107 114 111 116 108 26 67 114 63 116 3 67 38 117 H H H H H H H H C C H C H C H H C C C C C C H C C N C H C H Cu