AMS 2021.101 r94406 2021-05-14 2024-08-02T15:37:48.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 909.351790 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 2744.71409587 7469.50268575 Tetrahydrofuran DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H 1.13599302875665 4.23024672146747 2.97746735169821 adf.R=1.30 H 2.48471678946274 3.9685200780295 4.12080886984382 adf.R=1.30 N 2.0713657620973 4.37328556871535 6.737924455383 adf.R=1.83 C 3.13658039072106 5.05547939003973 7.09511010656332 adf.R=2.00 C 4.44473123432726 4.54557855810969 7.13942370409926 adf.R=2.00 C 4.81746017101995 3.24518529056481 6.80937227328433 adf.R=2.00 N 3.99668118905899 2.31328448165076 6.34476675669954 adf.R=1.83 Cu 2.17529221897129 2.53081601537833 6.08083248236324 adf.R=1.883 C 3.03595680208787 6.52396744556353 7.54294181539688 adf.R=2.00 F 1.7766645399525 7.00879896077282 7.55110609387339 adf.R=1.72 C 6.28905005750608 2.85668015560259 6.98372888052211 adf.R=2.00 H 6.03724881283416 -11.26613792702675 4.26895209289935 adf.R=1.30 F 3.78034619524712 7.31656727772325 6.71888705207869 adf.R=1.72 F 3.53860623861724 6.65960216470841 8.8021787708643 adf.R=1.72 H 5.22391976118823 5.22213914358288 7.47544558623539 adf.R=1.30 F 6.79085604627486 2.34176585117012 5.82856340940314 adf.R=1.72 F 6.42772886938484 1.90872567933599 7.95174392303331 adf.R=1.72 F 7.06616023037754 3.91125052058272 7.33124648609987 adf.R=1.72 C 4.2776043350228 0.94204059589662 6.15136098603281 adf.R=2.00 C 4.55516898743164 0.48558170904823 4.83827068595549 adf.R=2.00 C 4.15157289273844 0.04891195210748 7.24687820205031 adf.R=2.00 C 4.745929794817 -0.87687773166837 4.65256787838815 adf.R=2.00 C 4.60231822149389 1.45834692683951 3.67702800384277 adf.R=2.00 C 4.3513454308731 -1.30321262577392 7.00369449104149 adf.R=2.00 C 3.70033223458049 0.54583624602071 8.607051140023961 adf.R=2.00 C 4.65659580114953 -1.78902456873588 5.71927611748346 adf.R=2.00 H 5.00493655678438 -1.24693475722923 3.66096151319952 adf.R=1.30 C 5.80971010439324 1.22956849277072 2.75875476481964 adf.R=2.00 H 4.68978810814047 2.47378069545406 4.09559644777014 adf.R=1.30 C 3.28072853403148 1.38551973558383 2.8906948910099 adf.R=2.00 H 4.2259751008139 -2.01361733137435 7.82041351628228 adf.R=1.30 H 3.89113597323169 1.62961802772111 8.65478988271086 adf.R=1.30 C 4.46191039662811 -0.10862787270063 9.766201109782379 adf.R=2.00 C 2.18149057597412 0.33530818347579 8.75340868994876 adf.R=2.00 C 4.8660025640301 -3.22708135831184 5.49684585225012 adf.R=2.00 H 5.86092716937928 2.03015541580101 2.00548760387987 adf.R=1.30 H 5.73369867730344 0.27184515371157 2.22162979812312 adf.R=1.30 H 6.74553735891393 1.22962153317723 3.33602966603445 adf.R=1.30 H 3.26344134210007 2.14091189864466 2.09071259030317 adf.R=1.30 H 2.41604236436858 1.56916506442112 3.54826809927172 adf.R=1.30 H 3.15104263943778 0.38847831404253 2.44072295731474 adf.R=1.30 H 4.22121077592927 -1.17890481620859 9.855526874909261 adf.R=1.30 H 4.18157559967701 0.37385784417945 10.71449075449182 adf.R=1.30 H 5.54785782660906 -0.00707673967592 9.627847972531979 adf.R=1.30 H 1.6249297834868 0.82091459879538 7.93385250523198 adf.R=1.30 H 1.82205883977482 0.7586917189910301 9.70284299004274 adf.R=1.30 H 1.93264727460877 -0.73733091448624 8.72703388820071 adf.R=1.30 C 5.50468879166354 -4.02168489429037 6.46706711116842 adf.R=2.00 C 4.4353509448515 -3.84815514033536 4.30971180446445 adf.R=2.00 C 5.7061782018239 -5.38009753900238 6.25737867850665 adf.R=2.00 H 5.88899205438363 -3.56071646435566 7.37831607218413 adf.R=1.30 C 4.63084792493442 -5.20814175288196 4.10448979936771 adf.R=2.00 H 3.90087657530648 -3.26797773233853 3.55587398214862 adf.R=1.30 C 5.27183383189503 -6.00138278509398 5.07291374214542 adf.R=2.00 H 6.24222761779864 -5.96312016832478 7.00797289891638 adf.R=1.30 H 4.24917747288369 -5.67169049689522 3.19336344744055 adf.R=1.30 C 5.48216296810873 -7.44481911150173 4.85238827781125 adf.R=2.00 C 5.32396405868967 -8.36161771289393 5.90628671466307 adf.R=2.00 C 5.84505968084579 -7.93128368052146 3.58430589695385 adf.R=2.00 C 5.52023077326414 -9.72591081630406 5.69677620226018 adf.R=2.00 H 5.01608255335151 -8.00513340443651 6.8909081771757 adf.R=1.30 C 6.044299923164 -9.29557074975955 3.37748180864904 adf.R=2.00 H 6.00063369986462 -7.2315933072399 2.76116349288185 adf.R=1.30 C 5.88197324774814 -10.19801336760663 4.43209234714084 adf.R=2.00 H 5.38263274276421 -10.42536110961011 6.52362634470286 adf.R=1.30 H 6.33657091922919 -9.65550033805108 2.38904972919151 adf.R=1.30 H -1.01151450944059 1.83441233994158 8.43958246936354 adf.R=1.30 H 1.85803090842656 7.4352082505625 2.8751692422117 adf.R=1.30 H 0.57797220840912 7.87885318463471 4.03752577708927 adf.R=1.30 H 0.2434434183528 6.71651052876226 2.72078984653875 adf.R=1.30 H 2.6963550550366 5.06936664513421 2.75381564503347 adf.R=1.30 C -7.55536888238301 5.79577073979657 4.65571751122909 adf.R=2.00 C -8.552140428648469 5.29515395907497 5.51124307413801 adf.R=2.00 C -9.90153386155983 5.44224913272574 5.19243460251685 adf.R=2.00 C -10.2793193073407 6.09436154590796 4.01557078753519 adf.R=2.00 C -9.296975729466929 6.59839496432583 3.15881386279173 adf.R=2.00 C -7.94720405336976 6.44982471003983 3.47471695746026 adf.R=2.00 H -8.26660884925035 4.7606096213758 6.41907618532531 adf.R=1.30 H -10.66265808487105 5.03795292645268 5.86268974823611 adf.R=1.30 H -11.33602282718268 6.20980188673145 3.76717675949469 adf.R=1.30 H -9.583812054981239 7.1181868048374 2.24257827416241 adf.R=1.30 H -7.1881119024535 6.87057184980606 2.81280343003017 adf.R=1.30 H -5.51550317903848 5.17975805523755 2.96194970932521 adf.R=1.30 C -6.1265387093137 5.63615700719794 4.98813164521397 adf.R=2.00 C -5.66984608421009 5.78054239018587 6.3100672937527 adf.R=2.00 C -4.32444191439452 5.62663449530769 6.62261123239984 adf.R=2.00 C -3.3804518735315 5.32776947056066 5.62315340715863 adf.R=2.00 C -3.83701715382987 5.1871498219085 4.29983032439346 adf.R=2.00 C -5.18328151947369 5.33499603026157 3.98967165058169 adf.R=2.00 H -6.37381793236765 6.05365108760733 7.0978856992796 adf.R=1.30 H -3.9944933553006 5.78481662831972 7.65062421851829 adf.R=1.30 H -2.33527300194367 4.16510760294081 7.82466858079752 adf.R=1.30 H -3.13572226512268 4.91684889733201 3.50863241047351 adf.R=1.30 C -1.95635568480645 5.16101921185303 5.951396898271 adf.R=2.00 C -0.96054609010843 5.61072540584817 5.06574053038134 adf.R=2.00 C 0.39445292464345 5.44843677103363 5.33242962643649 adf.R=2.00 C 0.74809074210673 4.79623640689668 6.54060313188006 adf.R=2.00 C -0.22724841812407 4.33289535859948 7.45898390321786 adf.R=2.00 C -1.56625874730191 4.53845164540034 7.14926259234319 adf.R=2.00 H -1.2665444787688 6.12693823433231 4.15726723821353 adf.R=1.30 C 1.46236905767596 5.90330273847428 4.35040621513456 adf.R=2.00 N 0.39385999373775 1.94701304459023 5.4695219810165 adf.R=1.83 C 0.20803900662841 3.63659190220834 8.73489119402973 adf.R=2.00 C 1.97009030641172 4.72058824801279 3.50353324419879 adf.R=2.00 H 2.31894983037443 6.28106127887331 4.93218247122706 adf.R=1.30 C 1.00007468713385 7.05191774309426 3.44694851444823 adf.R=2.00 H 1.16791759979521 3.13073497005654 8.52505341621651 adf.R=1.30 C -0.77624523502189 2.57078292638144 9.224149826452781 adf.R=2.00 C 0.48775482292729 4.6841755763601 9.828663172243729 adf.R=2.00 H 1.25145482995148 5.40514917391393 9.506952839364571 adf.R=1.30 H 0.83978340526298 4.19188203059897 10.74767800215893 adf.R=1.30 H -0.43239619006045 5.24412714984396 10.05796515570731 adf.R=1.30 H -1.72264756849955 3.0154939129522 9.568386719167581 adf.R=1.30 H -0.34011365561012 2.0278178661012 10.07540530154564 adf.R=1.30 H -0.31177123275017 1.9827827735728 6.22034812896098 adf.R=1.30 H 0.34165305657724 0.99464506794425 5.07882271419781 adf.R=1.30 H 0.03302507962475 2.57762428813946 4.73672451864001 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 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1.0 108 113 1.0 108 114 1.0 109 110 1.0 109 111 1.0 109 112 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=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 909.351790 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90 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 -20.669 2.00 20 A 22.39 18.34 14.54 13.56 6.32 5.53 4.96 4.80 4.24 2.91 -2.11 -1.10 1 1 1 1 1 1 1 1 1 1 2 2 S S S S S S S S S S P:z S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 10.544 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 106 105 103 101 100 109 110 107 108 104 102 46 C C C C C C C C C C C H -20.614 2.00 21 A 11.69 11.47 6.94 6.46 5.69 4.79 4.42 4.19 3.68 3.15 2.94 2.19 2.12 2.07 1.97 1.93 1.91 1.87 1.82 1.67 1.62 1.59 1.51 1.41 1.31 1.31 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S P:x 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 -18.911 -18.911 -14.091 -14.091 -7.381 -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 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2.40 2.02 -1.95 1.86 1.85 -1.65 1.39 1.39 1.28 1.27 -1.08 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 S S S S S S S S P:z P:z P:z S S P:z S S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 11.972 -6.661 -6.661 11.972 -6.661 -6.661 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 94 98 95 97 92 88 89 91 93 87 93 39 40 96 41 43 38 34 87 C C C C C C C C C C C H H C H H H H C -19.106 2.00 29 A 13.31 13.28 12.03 12.00 10.67 10.65 8.85 8.82 2.35 2.29 1.74 1.74 -1.66 -1.43 1.43 1.42 -1.34 1.24 1.23 -1.09 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 S S S S S S S S P:z P:z S S P:z P:z S S P:z S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 11.972 11.972 -6.661 -6.661 11.972 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 78 79 76 77 83 82 84 85 81 80 24 23 80 81 26 25 75 21 22 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C H H -18.801 2.00 32 A 8.03 7.82 4.67 4.33 3.60 2.92 2.89 2.89 2.87 2.63 2.49 2.49 2.48 2.46 2.25 2.25 2.10 1.84 1.82 1.81 1.58 1.15 1.06 1.06 1.05 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 P:x S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -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 0.67 2.00 0.67 2.00 2.00 2.00 90 87 96 99 102 86 98 81 94 55 92 88 101 103 61 59 63 89 91 70 75 107 58 109 102 79 78 93 C 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 C C -18.685 2.00 33 A 7.93 7.22 5.83 3.97 3.13 3.11 2.99 2.84 2.67 2.65 2.46 2.39 2.20 2.14 2.08 1.96 1.89 1.72 1.67 1.65 1.24 1.19 1.16 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 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2.00 1.67 1.67 1.67 1.00 2.00 61 62 112 59 114 58 112 115 102 55 113 114 96 116 60 117 93 90 113 116 115 113 116 113 117 112 117 115 56 100 C C F C F C F F C N F F C F C F C C F F F F F F F F F F N C -17.964 2.00 37 A 6.72 5.91 4.87 3.77 3.77 3.46 2.47 2.44 2.42 2.25 2.20 2.07 2.07 2.05 1.96 1.84 1.84 1.83 1.65 1.58 1.55 1.49 1.45 1.45 1.45 1.44 1.40 1.40 1.39 1.30 1.29 1.22 1.20 1.19 1.19 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:z S P:y S S S S P:z S P:x P:y S S S P:x S S S P:y P:x 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 -11.559 -14.091 -11.559 -14.091 -14.091 -14.091 -14.091 -11.559 -14.091 -7.381 -11.559 -14.091 -14.091 -18.911 -5.593 -30.323 -30.323 -14.091 -7.381 -5.593 -30.323 -14.091 -14.091 -14.091 -14.091 -14.091 -11.559 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.67 2.00 1.67 2.00 2.00 2.00 2.00 1.67 2.00 1.00 1.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 1.00 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C C N H C C C C C C N F -17.165 2.00 39 A 22.87 17.27 11.32 7.29 4.29 4.09 3.09 2.88 2.85 2.53 2.12 2.01 1.92 1.79 1.54 1.39 1.29 1.24 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S P:y S S S S P:y S S S P:x S S S S P:y -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -14.091 -14.091 11.972 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 2.00 2.00 0.00 109 110 108 107 106 29 51 47 50 105 49 48 31 106 30 32 74 73 106 C C C C C H H H H C H H H C H H C C C -17.139 2.00 40 A 22.24 18.80 10.44 6.99 4.95 3.32 2.76 2.69 2.40 2.29 2.17 1.57 1.48 1.46 1.42 1.42 1.32 -1.28 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S P:y S S S S S S S S P:y S S S P:y 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 -14.091 -5.593 -6.661 -6.661 -6.661 11.972 -14.091 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 0.00 2.00 107 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:z P:x P:y S P:z P:z S P:y P:z S S P:y P:y P:x S S P:x S S P:y S P:x S S S P:x S -14.091 -14.091 -11.559 -11.559 -7.381 -11.559 -14.091 -11.559 -11.559 -14.091 -5.593 -11.559 -14.091 -14.091 -7.381 -11.559 -5.593 -14.091 -14.091 -11.559 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -30.323 -14.091 -5.593 -14.091 2.00 2.00 1.67 1.67 1.00 1.67 2.00 1.67 1.67 2.00 0.67 1.67 2.00 2.00 1.00 1.67 0.67 2.00 2.00 1.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 2.00 58 60 112 115 55 117 99 114 116 93 61 113 101 70 56 116 62 62 61 113 108 90 59 80 102 71 112 103 59 95 C C F F N F C F F C C F C C N F C C C F C C C C C C F C C C -16.296 2.00 44 A 3.57 3.30 3.24 3.17 3.10 3.05 2.98 2.82 2.69 2.47 2.28 2.20 2.03 1.79 1.78 1.56 1.46 1.39 1.37 1.33 1.26 1.22 1.21 1.17 1.15 1.07 1.07 1.03 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S S P:y S S S S S P:x S S S P:x S S S S P:x S P:x S S P:x P:y P:x P:y S -14.091 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76 67 77 65 7 5 64 69 69 81 67 71 73 84 66 C C C C C C C C C C C C C C C C H H C C C C C C C C C -16.028 2.00 47 A 4.78 4.31 3.15 3.13 2.59 2.32 2.19 2.12 2.05 1.99 1.83 1.81 1.76 1.75 1.73 1.61 1.54 1.53 1.47 1.46 1.36 1.29 1.27 1.25 1.22 1.22 1.19 1.15 1.13 1.13 1.11 1.08 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S S P:y P:z S S P:x S S S S S P:x P:y S P:y S S S S P:y S S S P:y P:y P:y P:y S -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -11.559 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -18.911 -14.091 -5.593 -14.091 -6.661 -14.091 -5.593 -5.593 -11.559 -5.593 -14.091 2.00 2.00 1.67 2.00 2.00 2.00 2.00 2.00 0.67 1.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 1.00 2.00 0.67 0.67 1.67 0.67 2.00 75 86 112 80 96 90 81 63 61 115 83 68 62 79 82 93 78 66 60 85 98 81 58 104 56 87 70 60 3 92 76 80 117 77 102 C C F C C C C C C F C C C C C C C C C C C C C C N C C C H C C C F C C -15.736 2.00 48 A 7.14 6.59 6.55 6.34 5.56 5.44 4.89 4.11 3.34 3.10 2.64 2.62 2.32 2.30 2.26 1.79 1.75 1.69 1.65 1.61 1.56 1.46 1.26 1.21 1.13 1.10 1.07 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:z S S S S S P:z S S S P:z P:x S P:x S S P:x P:x S S S S S P:x P:x S -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -5.593 -6.661 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 89 87 91 93 95 97 92 88 98 90 100 94 104 96 88 35 94 38 37 92 98 34 39 107 41 43 101 103 40 C C C C C C C C C C C C C C C H C H H C C H H C H H C C H -15.683 2.00 49 A 7.51 7.20 6.97 5.59 4.98 4.83 4.79 4.68 3.99 3.33 3.21 2.42 2.18 2.01 1.87 1.82 1.77 1.70 1.69 1.61 1.55 1.55 1.41 1.32 1.30 1.25 1.16 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S S S S P:z S S S S P:y P:y S S P:z S S P:y P:y P:y P:y P:z S S S S -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 81 85 84 80 82 77 76 83 86 68 66 78 79 82 83 28 27 63 25 26 78 79 65 64 75 74 72 69 65 C C C C C C C C C C C C C C C H H C H H C C C C C C C C C -15.540 2.00 50 A 3.60 3.44 3.40 3.25 2.83 2.81 2.20 1.98 1.97 1.91 1.84 1.84 1.65 1.61 1.58 1.57 1.53 1.50 1.48 1.44 1.41 1.33 1.21 1.15 1.05 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 S S S P:x S S P:z S S P:x S P:y P:x S P:x S S S S S S S P:z P:z P:x S S -14.091 -14.091 -14.091 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116 114 114 60 59 56 115 115 112 55 113 55 101 117 C F C C F C F F F F C C N F F F N F N C F -15.311 2.00 52 A 5.04 4.56 4.38 4.11 3.74 3.21 2.61 2.45 2.19 1.84 1.66 1.66 1.64 1.54 1.45 1.44 1.42 1.41 1.34 1.25 1.19 1.17 1.11 1.08 1.07 1.07 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S S P:x P:z S S P:x P:x P:x P:z P:z S S P:y P:y P:z P:y P:y S S S P:z S S S P:z -7.381 -14.091 -14.091 -14.091 -14.091 -5.593 -11.559 -14.091 -14.091 -11.559 -5.593 -11.559 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -11.559 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -6.661 -14.091 -14.091 -5.593 1.00 2.00 2.00 2.00 2.00 0.67 1.67 2.00 2.00 1.67 0.67 1.67 0.67 0.67 2.00 2.00 0.67 0.67 1.67 0.67 0.67 2.00 2.00 2.00 0.67 1.00 2.00 2.00 0.67 56 70 63 81 86 60 115 64 65 112 62 117 64 68 71 73 62 85 116 66 82 78 84 79 65 3 83 72 83 N C C C C C F C C F C F C C C C C C F C C C C C C H C C C -15.099 2.00 53 A 7.07 6.29 6.11 5.93 5.36 4.85 4.85 4.53 3.83 3.76 2.89 2.13 2.10 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S S P:z S P:z P:z P:z P:y P:x P:x S P:z P:y P:y P:y S P:y S P:y S P:y P:x S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -11.559 -5.593 -11.559 -5.593 -11.559 -6.661 -5.593 -11.559 -5.593 -5.593 -6.661 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 1.67 0.67 1.67 0.67 1.67 1.00 0.67 1.67 0.67 0.67 1.00 1.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 82 79 83 78 85 77 84 86 76 75 113 81 112 61 112 28 80 117 84 76 25 113 22 77 27 85 80 24 26 23 21 C C C C C C C C C C F C F C F H C F C C H F H C H C C H H H H -15.057 2.00 55 A 10.09 7.12 6.79 6.37 5.61 4.23 3.14 3.07 2.37 1.90 1.77 1.72 1.67 1.64 1.64 1.58 1.57 1.42 1.41 1.40 1.33 1.23 1.14 1.11 1.10 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:y P:x P:y P:x P:y P:x P:x S P:x S P:x P:z S P:y P:y S S S S S P:z P:z S P:x P:z S -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 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9.24 8.12 5.61 3.73 3.10 2.68 1.26 1.07 1 1 1 1 1 1 1 1 1 2 1 1 P:y P:z P:y P:z P:z P:z P:x S S P:z P:y P:z -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 11.972 -5.593 -5.593 1.67 0.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 0.67 0.67 116 62 115 115 116 117 115 116 115 62 62 60 F C F F F F F F F C C C -14.931 2.00 58 A 5.52 4.58 4.37 3.46 2.92 2.79 2.53 2.47 2.12 1.88 1.87 1.79 1.77 1.61 1.60 1.60 1.58 1.52 1.50 1.43 1.39 1.34 1.29 1.24 1.20 1.08 1.06 1.02 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 1 1 1 S S S S S P:z S S S S P:x P:z S P:z P:z S P:x S P:x P:z P:x P:z S P:x P:z P:z S P:x S P:z S -14.091 -14.091 -14.091 -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 -14.091 -11.559 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 2.00 2.00 2.00 2.00 2.00 1.67 2.00 2.00 2.00 2.00 1.67 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 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2.40 2.32 2.12 2.11 2.07 2.04 2.02 1.92 1.78 1.71 1.69 1.62 1.62 1.60 1.58 1.49 1.41 1.32 1.25 1.10 1.08 1.05 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:x S P:z P:z P:x S P:z S S P:y S S S P:z P:z P:y S S S P:z P:y P:y P:z P:z P:y S S -14.091 -14.091 -14.091 -14.091 -11.559 -14.091 -5.593 -11.559 -11.559 -14.091 -11.559 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 1.67 2.00 0.67 1.67 1.67 2.00 1.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 2.00 0.67 0.67 1.67 0.67 0.67 0.67 1.00 1.00 81 86 69 67 112 80 83 115 117 84 116 76 85 62 77 72 74 82 84 82 73 71 75 78 85 117 65 67 70 3 27 C C C C F C C F F C F C C C C C C C C C C C C C C F C C C H H -14.541 2.00 61 A 5.03 4.80 4.37 4.03 3.74 3.69 3.32 3.25 2.51 2.10 2.00 2.00 1.95 1.74 1.70 1.57 1.55 1.47 1.41 1.38 1.25 1.25 1.17 1.16 1.14 1.08 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:x P:z P:x P:z S S S S S S S S S P:x S S P:x S S P:z P:x S S P:x S -5.593 -14.091 -5.593 -14.091 -7.381 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 0.67 2.00 0.67 2.00 1.00 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 97 96 94 93 55 95 102 98 105 94 98 99 106 40 39 43 41 96 87 90 95 97 95 92 98 59 91 101 89 C C C C N C C C C C C C C H H H H C C C C C C C C C C C C -14.459 2.00 62 A 4.40 4.36 3.64 3.58 3.57 3.50 3.49 3.01 2.90 2.81 2.67 2.22 2.22 1.99 1.90 1.88 1.44 1.41 1.29 1.29 1.24 1.08 1.07 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:z S P:z P:y S P:z S S S S P:y S S S S P:y P:z P:y P:y P:x P:x P:z -5.593 -14.091 -7.381 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 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C -13.723 2.00 64 A 7.81 5.32 4.28 4.09 3.96 3.65 3.61 3.61 3.58 3.39 3.17 2.13 1.98 1.97 1.69 1.55 1.54 1.50 1.24 1.20 1.14 1.13 1.11 1.08 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 P:y P:y S S S S P:z P:z P:z P:x S S P:y P:z P:y P:y P:y P:x P:y P:x P:x S S P:x P:y P:x -7.381 -5.593 -6.661 -14.091 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -7.381 -18.911 -14.091 -11.559 -5.593 -11.559 1.00 0.67 1.00 2.00 1.00 2.00 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.67 1.00 2.00 2.00 1.67 0.67 1.67 56 63 5 66 7 68 66 68 64 60 70 60 65 65 69 59 67 62 117 112 55 56 69 117 61 116 N C H C H C C C C C C C C C C C C C F F N N C F C F -13.651 2.00 65 A 9.42 8.91 5.12 4.80 4.18 3.56 3.03 3.02 2.86 2.72 2.42 2.25 2.03 1.70 1.64 1.58 1.57 1.56 1.41 1.39 1.35 1.30 1.29 1.19 1.13 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:x P:z P:x S S S S P:x S P:y S P:x 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H C H C C C H H H C C C C -13.512 2.00 68 A 9.83 8.32 5.41 5.12 4.42 3.94 3.89 3.77 3.20 2.65 2.24 2.09 2.03 1.87 1.71 1.65 1.52 1.46 1.45 1.43 1.43 1.35 1.31 1.20 1.16 1.15 1.15 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 1 S S S S P:z P:z P:y P:y S S S P:y S P:x S P:x S P:z S S S P:x P:y P:y S S S P:z S P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -6.661 -6.661 -5.593 -6.661 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 0.67 2.00 0.67 2.00 0.67 2.00 0.67 2.00 1.00 1.00 0.67 0.67 0.67 2.00 1.00 1.00 0.67 1.00 0.67 67 69 64 65 70 63 68 66 6 8 71 67 73 74 72 72 68 65 74 14 10 71 69 73 66 15 20 73 7 71 C C C C C C C C H H C C C C C C C C C H H C C C C H H C H C -12.969 2.00 69 A 36.27 15.24 8.33 7.32 3.28 2.88 1.86 1.54 1.46 1.42 1.36 1.26 1.08 1.00 1 1 1 1 2 1 1 1 2 1 1 1 1 1 P:y S S P:z S P:x P:y P:y S P:y P:x P:x S P:y -7.381 -6.661 -6.661 -7.381 10.544 -7.381 -5.593 -7.381 10.544 -5.593 -5.593 -5.593 -6.661 -5.593 1.00 1.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 0.67 0.67 0.67 1.00 0.67 57 53 52 57 53 57 102 55 52 60 58 59 54 59 N H H N H N C N H C C C H C -12.847 2.00 70 A 26.05 8.70 7.04 2.55 2.51 2.43 2.42 2.11 1.79 1.52 1.42 1.28 1.07 1.05 1.01 1.01 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 P:z S S P:x P:x P:y P:x P:x S S S P:z P:x P:y P:x P:x -7.381 -6.661 -6.661 -5.593 -5.593 -7.381 -7.381 -5.593 10.544 10.544 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.00 0.00 1.00 0.67 0.67 0.67 0.67 0.67 57 54 52 96 99 57 57 90 54 52 36 104 106 60 58 59 N H H C C N N C H H H C C C C C -12.808 2.00 71 A 16.98 9.00 8.47 4.31 3.03 2.76 2.46 2.24 2.08 1.95 1.28 1.06 1.03 1 1 1 1 1 1 1 1 1 2 1 1 1 P:y P:z S S P:y P:x P:y P:x P:x S P:x P:x P:x -7.381 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 10.544 -11.559 -5.593 -5.593 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.00 1.67 0.67 0.67 57 57 54 53 60 58 59 99 59 54 112 105 90 N N H H C C C C C H F C C -12.741 2.00 72 A 4.66 4.22 3.37 3.14 3.06 2.95 2.78 2.20 2.16 2.04 1.42 1.26 1.15 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:x P:y P:x S S S P:z P:y P:z P:z P:x P:x -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 57 70 99 75 96 86 90 52 3 36 66 59 68 85 58 57 N C C C C C C H H H C C C C C N -12.650 2.00 73 A 4.26 3.34 2.87 2.76 2.67 2.64 2.37 2.08 2.02 1.93 1.83 1.77 1.71 1.61 1.59 1.54 1.41 1.35 1.28 1.24 1.15 1.15 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 P:z P:z P:z P:x P:y P:z P:y P:x P:y P:y P:y P:y P:x S P:x S P:z P:y P:x P:z P:x P:x P:z P:y -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 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 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 57 102 101 103 70 99 102 106 60 86 55 75 100 52 59 3 56 67 58 104 105 101 55 78 N C C C C C C C C C N C C H C H N C C C C C N C -12.584 2.00 74 A 3.77 3.58 2.87 2.66 2.66 2.62 2.47 2.32 2.22 1.99 1.89 1.87 1.77 1.74 1.63 1.58 1.47 1.36 1.32 1.20 1.15 1.12 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 P:x P:z P:z P:x P:y P:y P:z P:z P:y P:y P:z P:z P:x P:z P:x P:y P:y P:y P:y P:z P:x P:x P:y P:y P:y P:y -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 1.67 0.67 58 63 70 56 69 59 64 55 60 65 60 102 59 68 63 56 79 86 75 115 112 103 64 77 112 66 C C C N C C C N C C C C C C C N C C C F F C C C F C -12.553 2.00 75 A 6.38 3.76 3.69 3.62 3.52 3.02 2.75 2.53 2.51 2.34 2.26 2.14 2.08 1.62 1.51 1.45 1.37 1.29 1.24 1.20 1.18 1.18 1.13 1.11 1.11 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:z P:z P:z P:y P:z P:z P:x P:y P:y P:y P:z P:z P:x P:y P:z P:z P:y P:x P:z P:x P:y P:y P:z P:x P:x P:x -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 63 70 56 65 102 64 103 66 67 69 55 99 100 64 65 101 60 105 75 58 68 78 68 101 116 106 C C N C C C C C C C N C C C C C C C C C C C C C F C -12.050 2.00 76 A 7.16 4.32 4.25 4.13 4.06 3.91 3.77 3.37 3.27 3.26 3.07 3.00 2.95 2.78 2.36 2.32 2.14 1.96 1.93 1.79 1.73 1.56 1.54 1.39 1.38 1.37 1.35 1.12 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 S S P:x S S S S S S S S P:x S P:x S S S P:x S P:x S P:x S S P:x S P:z P:x P:y S -6.661 -6.661 -5.593 -6.661 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 1.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 36 38 90 34 43 90 41 92 91 93 89 87 88 93 95 97 98 97 94 99 37 88 35 39 92 40 95 105 106 87 H H C H H C H C C C C C C C C C C C C C H C H H C H C C C C -11.999 2.00 77 A 6.85 4.30 4.29 3.93 3.83 3.82 3.56 3.29 3.28 3.24 3.22 3.15 3.03 2.84 2.53 2.52 2.40 2.22 2.20 1.96 1.94 1.70 1.69 1.62 1.29 1.27 1.22 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y S S S S S P:y P:y S S P:y S S S S S S P:y S P:y S P:y -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -5.593 -14.091 -5.593 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 2.00 0.67 3 25 26 86 22 21 86 84 85 82 83 80 80 81 76 77 70 78 79 27 28 23 24 83 81 67 75 82 H H H C H H C C C C C C C C C C C C C H H H H C C C C C -11.965 2.00 78 A 6.48 6.23 5.80 5.68 5.49 5.03 4.24 4.01 3.90 3.88 2.93 2.93 2.53 2.33 2.11 1.23 1.21 1.14 1.13 1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:x P:z P:x P:x P:x P:x P:x P:x P:z P:z P:x P:z P:z P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 95 96 87 91 98 90 97 88 89 92 94 105 94 97 106 92 89 99 107 90 C C C C C C C C C C C C C C C C C C C C C -11.916 2.00 79 A 6.76 6.39 6.04 5.59 5.55 4.80 4.80 4.79 4.35 4.06 3.71 2.99 2.14 1.99 1.64 1.55 1.54 1.46 1.45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:y P:y P:z P:y P:y P:y P:y P:x P:y P:z P:z 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 -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 81 80 85 86 76 77 82 75 84 79 78 83 75 67 83 78 69 77 84 C C C C C C C C C C C C C C C C C C C -11.757 2.00 80 A 17.50 10.68 6.75 5.96 5.70 4.98 3.19 3.01 2.69 2.46 2.42 1.94 1.84 1.84 1.65 1.60 1.53 1.24 1.15 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:x P:x P:z P:y P:y P:y S P:y P:y P:x P:x P:y P:x P:y P:z P:x -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -11.559 -7.381 -11.559 -11.559 -6.661 -5.593 -11.559 -11.559 -5.593 -11.559 -7.381 -5.593 -7.381 -5.593 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.00 0.67 1.67 1.67 0.67 1.67 1.00 0.67 1.00 0.67 114 113 112 113 56 113 114 55 115 114 4 59 112 116 63 116 57 60 55 59 F F F F N F F N F F H C F F C F N C N C -11.665 2.00 81 A 33.53 14.73 11.56 7.95 6.11 5.17 4.15 1.24 1.19 1.18 1.03 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:z P:y P:z P:x D:xz P:x P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 33.273 -7.381 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.00 1.67 112 114 113 113 114 112 113 114 61 56 115 F F F F F F F F C N F -11.588 2.00 82 A 10.49 10.48 10.23 7.72 6.83 6.43 3.80 3.36 2.35 2.32 1.32 1.24 1.23 1.16 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:y P:x P:z P:y P:x P:x P:y S S S P:z -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -11.559 -11.559 -11.559 -5.593 -7.381 -11.559 -18.911 -6.661 -6.661 -11.559 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 0.67 1.00 1.67 2.00 1.00 1.00 1.67 113 114 115 112 56 116 116 113 117 63 57 114 56 5 7 116 F F F F N F F F F C N F N H H F -11.544 2.00 83 A 24.01 15.98 13.32 10.81 9.48 2.54 1.29 1 1 1 1 1 1 1 P:z P:x P:x P:x P:y P:z P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 117 115 117 116 115 116 115 F F F F F F F -11.528 2.00 84 A 16.57 16.14 11.37 10.63 7.05 5.61 3.46 1.75 1.00 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:y P:x P:y P:x P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 117 116 116 117 115 115 117 116 104 F F F F F F F F C -11.429 2.00 85 A 4.17 3.67 3.48 2.94 2.87 2.87 2.50 2.37 2.32 2.29 2.23 2.03 1.98 1.96 1.91 1.79 1.71 1.56 1.49 1.42 1.40 1.27 1.25 1.24 1.14 1.11 1.08 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 P:x P:x P:x P:z P:x P:x P:y P:x P:y P:z P:x P:x P:z P:x P:z P:x P:x P:z P:y P:x S P:y S P:x S P:x S P:y S -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -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 -11.559 -6.661 -5.593 -6.661 -7.381 -6.661 -5.593 -6.661 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 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 1.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 104 91 88 90 117 105 87 107 106 87 103 92 92 109 89 89 108 103 105 98 42 117 33 101 5 56 50 90 48 C C C C F C C C C C C C C C C C C C C C H F H C H N H C H -11.387 2.00 86 A 4.39 4.21 3.89 3.81 3.27 3.01 2.89 2.51 2.18 2.00 1.91 1.85 1.59 1.56 1.44 1.35 1.33 1.30 1.30 1.29 1.25 1.23 1.15 1.13 1.11 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:y P:x S P:y P:z S P:y P:y S P:y P:z P:y S P:y P:z P:y P:y P:x S S S S S -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -11.559 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -11.559 -11.559 -14.091 -6.661 -6.661 -6.661 -14.091 0.67 0.67 0.67 1.00 1.67 0.67 1.00 0.67 0.67 1.00 0.67 1.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.67 1.67 2.00 1.00 1.00 1.00 2.00 106 107 105 44 112 110 42 106 100 46 109 114 45 100 105 69 2 74 104 108 115 113 99 35 37 48 104 C C C H F C H C C H C F H C C C H C C C F F C H H H C -11.317 2.00 87 A 5.11 4.74 4.69 4.30 3.57 3.53 3.41 3.13 3.04 2.61 2.55 2.49 2.39 2.27 1.82 1.57 1.51 1.49 1.47 1.16 1.06 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 P:z P:y P:y P:z P:y P:y P:x P:y P:x P:z P:z P:z 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 -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 86 82 85 81 79 83 80 84 81 84 83 75 76 67 78 77 72 78 77 80 85 82 69 C C C C C C C C C C C C C C C C C C C C C C C -11.315 2.00 88 A 4.75 3.80 3.79 2.98 2.53 2.35 2.18 1.95 1.79 1.70 1.67 1.66 1.56 1.51 1.41 1.31 1.31 1.23 1.20 1.19 1.15 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S S P:x P:x S P:x P:x P:x P:y P:x P:z P:x P:x P:x P:z P:x P:x P:x P:x P:x P:x -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 1.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 94 98 40 39 101 90 96 89 117 100 113 95 91 93 108 113 95 105 104 88 87 103 96 C C H H C C C C F C F C C C C F C C C C C C C -11.286 2.00 89 A 2.57 2.31 2.28 2.23 2.14 1.79 1.75 1.75 1.50 1.43 1.40 1.39 1.30 1.28 1.27 1.20 1.14 1.13 1.10 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 P:x P:x P:z P:y P:z P:y P:x P:y P:x P:y P:z P:z S P:y P:x S P:y P:y P:z S P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -7.381 -5.593 -5.593 -6.661 -11.559 -11.559 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.00 0.67 0.67 1.00 1.67 1.67 1.00 0.67 0.67 0.67 1.00 0.67 98 91 89 69 92 87 97 112 88 55 90 96 5 115 114 35 107 93 66 42 93 C C C C C C C F C N C C H F F H C C C H C -11.244 2.00 90 A 4.18 4.16 3.73 3.31 2.82 2.73 2.58 2.32 2.27 2.20 2.16 2.13 1.93 1.73 1.72 1.67 1.55 1.49 1.46 1.42 1.38 1.37 1.27 1.25 1.22 1.20 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:y P:y P:z S P:z S S S P:y P:y P:z P:y P:z P:y P:y P:y P:y P:z P:y S P:y S P:x S -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 1.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 2.00 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 1.00 0.67 1.00 27 28 69 85 67 86 74 81 84 70 26 25 78 84 82 72 83 69 73 79 81 67 71 24 64 23 73 19 H H C C C C C C C C H H C C C C C C C C C C C H C H C H -11.215 2.00 91 A 3.55 3.42 3.29 3.19 2.90 2.68 2.65 2.54 2.30 2.29 2.19 2.05 1.85 1.81 1.79 1.78 1.50 1.45 1.36 1.35 1.35 1.29 1.28 1.27 1.19 1.19 1.16 1.11 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:x S P:x P:z P:z P:y P:z P:x P:x P:z P:x P:y P:y P:z P:y P:x P:y S P:y S P:z P:x P:x P:y P:y -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 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -11.559 -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 1.00 0.67 0.67 0.67 0.67 1.67 1.00 0.67 1.00 0.67 0.67 1.67 0.67 0.67 108 97 101 94 100 109 44 104 106 100 110 96 98 95 93 105 55 87 103 100 107 112 32 96 42 109 88 114 93 106 C C C C C C H C C C C C C C C C N C C C C F H C H C C F C C -11.162 2.00 92 A 3.03 2.85 2.82 2.80 2.69 2.11 2.08 1.95 1.91 1.90 1.81 1.73 1.69 1.65 1.60 1.58 1.48 1.43 1.40 1.35 1.27 1.22 1.12 1.07 1.06 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:x P:z S P:y P:y S S S P:y S S S P:z P:z S P:x P:x P:z P:x S P:z S -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -14.091 -14.091 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 2.00 2.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 41 37 43 35 105 110 95 39 108 109 40 34 38 107 93 87 2 98 91 31 106 107 94 89 21 97 22 H H H H C C C H C C H H H C C C H C C H C C C C H C H -11.090 2.00 93 A 3.09 3.00 2.88 2.64 2.39 2.30 2.29 2.26 2.16 2.12 1.79 1.72 1.71 1.68 1.62 1.38 1.38 1.35 1.28 1.25 1.17 1.16 1.05 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S P:z P:y P:z S P:y S P:z S S S S P:x S P:y P:y P:y S S S S P:x -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -5.593 -5.593 -11.559 -6.661 -6.661 -6.661 -14.091 -5.593 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 1.67 1.00 1.00 1.00 2.00 0.67 21 76 69 24 79 73 74 5 69 22 66 19 28 27 23 65 80 68 74 114 15 25 44 75 66 H C C H C C C H C H C H H H H C C C C F H H H C C -11.081 2.00 94 A 4.70 4.34 3.90 3.61 3.53 3.11 3.04 2.84 2.70 2.02 1.95 1.84 1.83 1.64 1.40 1.40 1.40 1.29 1.16 1.10 1.06 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:z S P:y P:z S P:z P:z P:z S S P:y P:x S P:z P:y P:y P:z P:x P:z -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 -6.661 -5.593 -5.593 -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 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 68 67 71 72 64 77 7 66 78 12 69 67 74 10 23 65 75 22 72 73 76 68 73 65 C C C C C C H C C H C C C H H C C H C C C C C C -11.049 2.00 95 A 4.85 3.68 3.12 3.10 2.90 2.88 2.84 2.59 2.31 2.26 2.18 2.16 1.78 1.61 1.59 1.52 1.30 1.25 1.19 1.19 1.14 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 P:z S P:z P:y P:y S S P:z P:y P:y P:x P:x S P:y P:x S P:x P:y P:x P:y S S S -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -6.661 -7.381 -5.593 -11.559 -11.559 -6.661 -6.661 -14.091 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.67 1.00 1.00 0.67 1.67 1.67 1.00 1.00 2.00 106 29 109 110 109 47 4 105 108 107 59 110 2 59 115 31 56 67 116 115 7 44 102 C H C C C H H C C C C C H C F H N C F F H H C -10.973 2.00 96 A 4.31 4.30 4.30 4.12 4.00 3.29 3.25 2.95 2.83 2.73 2.68 2.64 2.47 2.32 2.30 1.88 1.77 1.55 1.45 1.40 1.40 1.38 1.31 1.27 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:x P:y S S P:z S P:z P:y S P:y P:z P:y P:y P:z P:x P:y P:y P:z P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -6.661 -11.559 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.67 1.00 1.00 1.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 107 109 108 105 110 114 2 31 113 29 106 101 47 108 102 106 109 99 100 104 113 104 107 103 105 C C C C C F H H F H C C H C C C C C C C F C C C C -10.967 2.00 97 A 8.76 5.18 4.76 4.37 4.28 3.92 3.68 3.33 3.07 2.87 2.74 2.56 2.54 2.40 2.22 2.12 1.49 1.38 1.27 1.25 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:z P:x P:x P:y P:z S P:x S P:y P:y P:z P:y P:x P:y P:y P:x P:z -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -7.381 -5.593 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.67 1.67 1.67 0.67 1.67 0.67 73 18 17 71 67 72 74 69 74 13 69 11 55 74 69 113 113 112 108 114 105 C H H C C C C C C H C H N C C F F F C F C -10.810 2.00 98 A 13.38 6.41 3.24 2.89 2.61 2.31 2.24 2.20 2.01 1.90 1.76 1.57 1.51 1.26 1.24 1.18 1.16 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:z P:x P:z S P:x P:y P:z P:z S P:x P:x P:z P:y P:z P:x -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -11.559 -11.559 -11.559 -5.593 -5.593 1.67 1.67 1.67 1.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 1.00 0.67 1.67 1.67 1.67 0.67 0.67 116 115 117 116 72 71 11 71 112 67 60 13 69 115 113 115 105 73 F F F F C C H C F C C H C F F F C C -10.806 2.00 99 A 8.13 7.04 4.86 4.18 3.94 3.86 3.83 3.81 3.80 3.68 3.56 3.39 3.23 3.19 3.15 3.09 3.07 2.91 2.90 2.41 1.09 1.07 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:z P:z P:x S S P:z P:x S P:z S S S P:x P:x P:z S P:y P:x P:y P:x -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 98 95 88 39 94 91 92 38 41 92 89 40 97 43 35 34 94 97 89 37 88 98 91 95 C C C H C C C H H C C H C H H H C C C H C C C C -10.798 2.00 100 A 6.93 5.62 4.32 3.97 3.77 3.48 3.32 3.11 2.89 2.78 2.62 2.01 1.74 1.72 1.69 1.65 1.63 1.37 1.17 1.17 1.17 1.04 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:y P:y P:z P:x P:z S P:y P:z P:y P:x P:z S P:x -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -7.381 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -11.559 -5.593 -11.559 -5.593 -11.559 -6.661 -5.593 1.67 1.67 1.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 0.67 0.67 1.67 0.67 1.00 1.67 0.67 1.67 0.67 1.67 1.00 0.67 117 117 113 86 70 81 113 56 63 80 75 66 113 85 3 115 82 116 73 114 5 60 F F F C C C F N C C C C F C H F C F C F H C -10.783 2.00 101 A 5.57 4.78 4.64 4.17 4.00 3.51 2.80 2.59 2.50 2.05 1.98 1.70 1.67 1.64 1.56 1.52 1.45 1.32 1.32 1.31 1.17 1.16 1.10 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 P:y P:y P:x P:z P:x P:z P:x P:x S P:y P:x P:x P:x P:x P:x P:x P:z P:x P:z P:y P:x P:x P:x P:y P:z P:z -11.559 -11.559 -11.559 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0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 82 79 85 83 76 84 26 83 25 24 84 78 27 21 23 28 22 77 78 77 77 78 79 76 82 85 C C C C C C H C H H C C H H H H H C C C C C C C C C -10.717 2.00 103 A 30.26 10.00 8.23 4.56 2.09 1.93 1.86 1.78 1.63 1.18 1.10 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:z P:z P:z S P:z P:x P:y P:y P:x P:y -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.67 0.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 0.67 114 113 112 114 109 58 106 29 59 114 58 109 72 110 F F F F C C C H C F C C C C -10.644 2.00 104 A 5.55 5.42 4.45 4.39 4.31 4.05 4.04 4.02 3.43 3.26 3.26 3.17 3.14 3.04 2.92 2.91 2.44 2.40 2.39 2.27 2.22 2.18 2.02 1.90 1.75 1.64 1.13 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:z P:x S S P:y S S S P:z S P:y P:z P:z S P:x S P:y P:z P:x P:y P:y P:y P:y P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 95 91 89 98 88 92 35 37 88 34 38 41 97 43 91 89 94 39 97 40 92 92 94 94 89 97 98 98 95 C C C C C C H H C H H H C H C C C H C H C C C C C C C C C -10.615 2.00 105 A 5.88 4.82 4.80 3.81 3.75 3.58 3.57 3.50 3.47 3.30 3.20 3.07 3.05 2.97 2.93 2.80 2.67 2.66 2.48 2.06 2.03 1.96 1.93 1.72 1.71 1.67 1.48 1.42 1 1 1 1 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:y S P:x P:y P:x S P:z S S S P:z S P:z P:x P:x P:x P:y P:y P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 85 82 76 79 84 28 21 84 27 78 83 77 22 83 24 25 26 77 23 78 79 76 82 76 79 77 85 78 C C C C C H H C H C C C H C H H H C H C C C C C C C C C -10.557 2.00 106 A 10.48 5.90 4.74 4.68 4.62 4.17 3.76 3.74 3.63 3.40 2.62 2.06 1.92 1.83 1.78 1.68 1.54 1.53 1.53 1.38 1.27 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:z P:y P:z P:x S P:z P:x P:z P:x S S P:z S P:y P:x P:x S P:y -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -11.559 -5.593 -5.593 -6.661 -5.593 1.67 1.67 1.67 1.67 0.67 1.67 1.67 0.67 1.00 1.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.67 0.67 0.67 1.00 0.67 115 115 114 116 72 112 117 73 13 116 71 60 72 17 18 67 14 115 69 74 11 74 F F F F C F F C H F C C C H H C H F C C H C -10.511 2.00 107 A 9.05 7.74 3.80 3.25 3.02 2.96 2.52 2.32 2.29 2.21 2.17 2.07 2.04 1.87 1.45 1.43 1.41 1.37 1.28 1.27 1.26 1.18 1.18 1.15 1.14 1.10 1.09 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 P:y P:x P:y P:z P:z P:z P:z P:x P:x P:y S P:x P:x S P:z S P:z P:x P:y P:x S P:z P:z S P:x P:y S P:x P:x -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -11.559 -14.091 -11.559 -5.593 -5.593 -11.559 -6.661 -5.593 -11.559 -14.091 -5.593 -5.593 -6.661 -11.559 -5.593 1.67 1.67 1.67 0.67 1.67 1.67 0.67 1.67 0.67 0.67 1.00 1.67 0.67 1.00 1.67 2.00 1.67 0.67 0.67 1.67 1.00 0.67 1.67 2.00 0.67 0.67 1.00 1.67 0.67 112 116 113 71 113 112 74 114 67 74 4 112 64 18 115 58 116 72 58 113 20 73 114 60 65 69 11 117 63 F F F C F F C F C C H F C H F C F C C F H C F C C C H F C -10.373 2.00 108 A 14.36 6.20 5.33 5.23 4.15 3.58 3.43 2.92 2.32 2.30 2.17 1.98 1.91 1.51 1.44 1.37 1.36 1.05 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 P:y P:x P:x P:x P:y P:z P:x P:x D:x2-y2 P:z P:z P:y P:z P:y P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -7.381 -5.593 -5.593 -11.559 -5.278 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 0.67 0.67 1.67 2.00 1.67 0.67 0.67 0.67 1.67 0.67 112 112 116 115 117 113 114 56 55 72 67 117 111 112 71 60 74 114 64 F F F F F F F N N C C F Cu F C C C F C -10.349 2.00 109 A 5.92 4.60 4.45 4.43 3.93 2.75 2.54 2.48 2.32 2.15 2.11 1.82 1.80 1.77 1.74 1.63 1.62 1.59 1.53 1.50 1.49 1.44 1.42 1.40 1.35 1.31 1.28 1.17 1.15 1.14 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:z P:x S P:y S P:y S P:x S P:x P:x P:x S P:x S P:x P:x P:x P:z P:x P:x P:y P:y S P:x P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -6.661 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -6.661 -7.381 -11.559 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.67 1.00 1.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 1.00 1.00 1.67 0.67 110 105 108 107 106 109 106 32 117 48 113 50 104 33 90 109 96 44 103 42 115 117 93 113 100 87 114 58 36 55 116 101 C C C C C C C H F H F H C H C C C H C H F F C F C C F C H N F C -10.263 2.00 110 A 10.50 6.95 4.89 3.90 3.09 3.06 2.59 2.43 2.23 2.22 2.18 2.12 2.10 1.75 1.71 1.46 1.45 1.11 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x S P:x P:y P:x S P:y S P:y P:y P:x S P:x P:z P:z P:y P:y -5.593 -11.559 -5.593 -5.593 -11.559 -6.661 -11.559 -11.559 -7.381 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.67 0.67 0.67 1.67 1.00 1.67 1.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 107 113 105 108 113 1 112 114 57 2 101 33 102 99 105 30 69 73 101 96 58 C F C C F H F F N H C H C C C H C C C C C -10.174 2.00 111 A 11.05 6.12 5.84 5.84 5.56 4.38 2.64 2.40 2.30 2.19 1.87 1.82 1.69 1.60 1.59 1.48 1.24 1.22 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:z P:y S P:z S P:y P:z P:x P:x S S P:x P:y P:z P:z P:x -11.559 -5.593 -5.593 -11.559 -5.593 -11.559 -6.661 -11.559 -6.661 -5.593 -5.593 -5.593 -11.559 -6.661 -6.661 -5.593 -11.559 -11.559 -5.593 -5.593 1.67 0.67 0.67 1.67 0.67 1.67 1.00 1.67 1.00 0.67 0.67 0.67 1.67 1.00 1.00 0.67 1.67 1.67 0.67 0.67 117 72 67 117 71 116 4 115 9 59 110 64 113 12 14 59 112 116 109 66 F C C F C F H F H C C C F H H C F F C C -10.125 2.00 112 A 7.09 5.68 5.61 4.41 4.33 3.44 3.19 3.06 2.90 2.86 2.78 2.60 2.58 2.38 1.78 1.60 1.51 1.34 1.30 1.27 1.27 1.22 1.21 1.11 1.09 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:x P:z P:y P:z P:z P:x P:x P:z P:x P:y S S P:z S P:z S P:x P:y P:x P:x P:z P:x P:y P:z P:x S S S -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -6.661 -6.661 -5.593 -6.661 -11.559 -6.661 -11.559 -5.593 -5.593 -5.593 -11.559 -7.381 -11.559 -11.559 -11.559 -6.661 -6.661 -6.661 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 1.00 1.00 0.67 1.00 1.67 1.00 1.67 0.67 0.67 0.67 1.67 1.00 1.67 1.67 1.67 1.00 1.00 1.00 69 73 115 74 72 67 74 116 117 74 20 16 71 19 117 18 113 65 65 73 115 57 117 113 116 14 15 12 C C F C C C C F F C H H C H F H F C C C F N F F F H H H -10.077 2.00 113 A 18.40 17.05 12.79 5.64 3.93 3.18 2.89 1.83 1.31 1.19 1.02 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:x P:z P:x P:x P:y P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -7.381 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67 0.67 1.00 112 114 113 113 116 114 115 60 86 68 55 F F F F F F F C C C N -10.043 2.00 114 A 11.45 8.47 7.81 5.93 5.39 3.19 2.35 2.06 2.06 1.83 1.74 1.62 1.41 1.30 1.18 1.16 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:z P:x P:z P:z P:z S P:x S P:y P:y P:x P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -6.661 -5.593 -6.661 -7.381 -5.593 -5.593 -7.381 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.67 114 116 112 113 113 115 114 107 108 4 59 1 56 105 60 55 114 F F F F F F F C C H C H N C C N F -10.011 2.00 115 A 5.43 3.97 2.86 2.82 2.57 2.55 2.47 2.41 2.24 2.01 1.86 1.70 1.55 1.28 1.27 1.25 1.24 1.23 1.10 1.05 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:z P:x P:x S S P:x P:y P:z P:x P:y P:z P:x P:x P:x S P:y P:x P:x P:x P:y -5.593 -11.559 -6.661 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 0.67 1.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 109 114 44 110 57 106 51 49 110 106 100 90 112 104 104 97 108 36 86 87 55 103 68 C F H C N C H H C C C C F C C C C H C C N C C -9.948 2.00 116 A 20.45 17.69 12.92 11.67 2.63 2.11 1 1 1 1 1 1 P:y P:z P:y P:z P:z P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 115 117 116 116 115 117 F F F F F F -9.911 2.00 117 A 10.14 4.89 3.26 2.97 2.74 2.24 2.20 1.90 1.83 1.80 1.75 1.70 1.63 1.60 1.51 1.49 1.33 1.31 1.14 1.13 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 S P:z P:y S P:y P:x P:z P:z S P:x P:x P:x P:x P:z S P:x D:x2-y2 -7.381 -11.559 -11.559 -6.661 -5.593 -11.559 -6.661 -5.593 -5.593 -7.381 -11.559 -6.661 -5.593 -5.593 -11.559 -11.559 -7.381 -6.661 -5.593 -5.278 1.00 1.67 1.67 1.00 0.67 1.67 1.00 0.67 0.67 1.00 1.67 1.00 0.67 0.67 1.67 1.67 1.00 1.00 0.67 2.00 57 117 115 42 110 116 4 109 104 55 116 48 59 107 117 115 57 51 102 111 N F F H C F H C C N F H C C F F N H C Cu -9.897 2.00 118 A 17.87 6.43 2.60 2.57 2.37 2.14 2.12 1.95 1.94 1.60 1.48 1.46 1.45 1.44 1.41 1.40 1.36 1.30 1.25 1.08 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x P:x P:z P:z S P:y P:y P:z P:z P:z P:y S S S P:x P:x P:z S P:y D:x2-y2 P:y -7.381 -11.559 -5.593 -7.381 -6.661 -5.593 -5.593 -7.381 -11.559 -5.593 -5.593 -6.661 -18.911 -6.661 -5.593 -5.593 -5.593 -4.834 -5.593 -5.278 -5.593 1.00 1.67 0.67 1.00 1.00 0.67 0.67 1.00 1.67 0.67 0.67 1.00 2.00 1.00 0.67 0.67 0.67 1.00 0.67 2.00 0.67 57 115 107 55 33 108 100 57 117 99 104 48 57 44 107 60 58 111 110 111 105 N F C N H C C N F C C H N H C C C Cu C Cu C -9.838 2.00 119 A 4.59 4.48 4.24 4.22 4.10 3.02 3.01 2.60 2.43 2.39 2.33 2.30 2.16 2.16 1.90 1.66 1.61 1.49 1.42 1.27 1.23 1.13 1.12 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:x P:z S P:z P:z S P:y P:z P:z P:x P:x S P:y P:x P:z S P:y P:x P:x P:y -5.593 -5.593 -7.381 -6.661 -6.661 -11.559 -5.593 -6.661 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 1.67 0.67 1.00 1.67 0.67 1.00 0.67 0.67 0.67 1.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 66 68 56 5 7 116 74 19 117 72 12 73 70 60 115 80 15 72 110 79 49 74 75 81 110 C C N H H F C H F C H C C C F C H C C C H C C C C -9.737 2.00 120 A 9.27 7.02 6.86 5.50 5.22 4.97 4.38 4.09 4.04 3.78 3.63 3.04 2.61 2.33 2.14 2.03 2.03 1.46 1.44 1.37 1.21 1.19 1.09 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 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:y P:z P:x P:x P:x S P:z P:z P:z P:z P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 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 93 87 98 94 95 92 89 88 97 96 91 87 90 90 88 97 94 107 1 93 92 91 96 110 99 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 -9.694 2.00 121 A 8.48 6.17 5.91 5.52 5.30 4.93 4.25 4.02 3.70 3.56 3.45 2.43 2.24 2.11 1.99 1.85 1.68 1.63 1.62 1.59 1.33 1.21 1.11 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:y P:y P:y P:x P:z P:z P:y P:z P:z P:z P:y P:y S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 81 83 80 79 84 82 85 78 76 86 80 77 77 72 78 75 70 86 74 75 68 81 82 85 14 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 -9.567 2.00 122 A 5.87 4.09 3.97 3.44 3.37 2.96 2.72 2.43 2.35 2.15 2.09 1.88 1.58 1.48 1.44 1.43 1.42 1.38 1.29 1.22 1.17 1.17 1.16 1.11 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z S S P:z P:x S S P:z P:x P:y P:y P:y S P:z P:y P:y P:y P:y P:z P:y P:x P:x P:y -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 72 71 58 55 14 10 60 107 1 32 59 108 92 87 89 12 56 113 96 91 99 108 90 81 83 88 C C C N H H C C H H C C C C C H N F C C C C C C C C -9.553 2.00 123 A 6.93 5.71 4.75 4.19 4.12 3.98 3.89 3.29 2.87 2.80 2.74 2.70 2.40 2.01 1.98 1.97 1.87 1.80 1.54 1.35 1.32 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 P:y P:y P:y P:x S S P:y P:x P:x S S S P:x P:y S S S S S P:x S S S -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 73 74 72 108 15 20 71 107 109 51 10 14 110 109 1 32 50 49 30 68 16 33 12 C C C C H H C C C H H H C C H H H H H C H H H -9.508 2.00 124 A 4.71 4.34 3.77 3.75 3.19 3.01 2.57 2.54 2.22 2.11 1.97 1.96 1.83 1.71 1.68 1.68 1.67 1.58 1.34 1.25 1.25 1.24 1.21 1.18 1.18 1.17 1.16 1.13 1.04 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:x P:y P:x S S P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:z P:x P:x P:y P:x S S P:x P:z -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 110 109 49 50 108 96 107 30 33 99 109 90 92 87 89 88 91 73 110 97 70 75 84 55 83 85 95 81 15 51 86 107 C C H H C C C H H C C C C C C C C C C C C C C N C C C C H H C C -9.446 2.00 125 A 3.69 3.26 2.51 2.51 2.49 2.44 2.41 2.32 2.28 2.20 2.15 1.95 1.87 1.78 1.65 1.64 1.63 1.57 1.54 1.45 1.40 1.36 1.29 1.27 1.25 1.25 1.22 1.21 1.19 1.19 1.17 1.11 1.09 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 P:x P:y S P:y S P:x S P:y P:y P:y S P:y S P:y P:z P:x P:y P:y P:z P:y P:z P:z P:y P:z P:x P:x S S P:y P:z P:y P:x P:x P:x -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 0.67 0.67 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 107 74 1 88 44 96 48 90 73 96 20 95 19 99 110 94 91 97 100 87 60 74 89 56 90 98 36 15 92 89 110 108 57 110 C C H C H C H C C C H C H C C C C C C C C C C N C C H H C C C C N C -9.441 2.00 126 A 2.98 2.68 2.48 2.42 2.39 2.38 2.34 2.31 2.29 2.21 2.18 1.94 1.87 1.76 1.75 1.65 1.57 1.56 1.40 1.38 1.34 1.24 1.06 1.03 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 S P:x P:z P:y P:x P:z P:x S P:z P:z P:x P:x S P:y P:x P:x S P:y P:x P:x P:x P:z P:y P:x P:y P:z P:y -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -11.559 -5.593 -5.593 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 0.67 0.67 51 90 58 72 99 109 97 36 60 59 96 107 33 96 95 98 12 73 92 94 109 56 94 104 114 108 74 H C C C C C C H C C C C H C C C H C C C C N C C F C C -9.406 2.00 127 A 5.52 3.88 3.43 3.25 3.08 3.04 2.93 2.74 2.56 2.46 2.44 2.36 2.31 2.23 1.99 1.83 1.52 1.47 1.39 1.34 1.27 1.20 1.17 1.16 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:y P:x P:x P:x P:x P:x P:y P:x S P:y P:x S P:x P:z P:x S S S P:z S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 75 86 85 84 83 82 71 108 77 81 76 78 72 79 30 74 70 9 96 76 99 12 20 19 77 10 C C C C C C C C C C C C C C H C C H C C C H H H C H -9.370 2.00 128 A 6.68 4.67 4.36 4.09 3.87 3.56 2.28 2.17 2.03 1.73 1.72 1.71 1.71 1.55 1.54 1.54 1.47 1.38 1.37 1.30 1.23 1.18 1.09 1.08 1.06 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 P:y P:y S P:y P:y P:y P:y P:y S P:y P:y S P:x P:y P:y P:x P:x P:y P:y P:x P:z S S S P:z S P:x -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -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 -7.381 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 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 1.00 75 70 3 86 78 79 76 71 9 83 77 24 82 84 82 86 76 85 66 108 77 19 16 30 73 25 57 C C H C C C C C H C C H C C C C C C C C C H H H C H N -9.333 2.00 129 A 6.55 5.29 3.38 3.32 3.32 3.09 2.86 2.79 2.15 2.06 1.97 1.74 1.68 1.61 1.58 1.56 1.54 1.50 1.39 1.38 1.28 1.26 1.25 1.22 1.11 1.09 1.06 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:x P:z S P:z P:z S P:x P:z S P:z S P:x S S S P:z S P:z P:y S S P:z 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 -6.661 -7.381 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -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 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 71 72 14 9 108 66 5 68 70 10 107 100 1 55 51 109 7 16 30 104 44 73 73 32 12 58 99 110 98 C C H H C C H C C H C C H N H C H H H C H C C H H C C C C -9.269 2.00 130 A 3.34 3.30 3.02 2.90 2.89 2.88 2.85 2.83 2.75 2.68 2.59 2.58 2.45 2.34 2.25 2.21 2.09 2.00 1.85 1.52 1.46 1.43 1.43 1.20 1.12 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y S P:x S S P:z P:y S S S P:x P:z P:y S P:z S S S S P:z P:z P:z P:y P:y P:z -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -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 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 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 0.67 100 73 74 16 108 30 42 104 71 7 44 51 109 66 109 9 73 20 50 15 5 58 68 59 68 108 60 C C C H C H H C C H H H C C C H C H H H H C C C C C C -9.202 2.00 131 A 5.19 4.87 4.53 2.82 2.82 2.69 2.40 2.38 2.29 2.24 2.23 1.98 1.75 1.68 1.66 1.54 1.51 1.48 1.37 1.37 1.37 1.15 1.10 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 1 1 1 P:x P:y S P:y P:z P:z P:y P:z P:x P:y P:x S P:z S S P:x P:z P:x P:y P:y S D:x2-y2 P:x P:z P:z S -7.381 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -11.559 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.278 -5.593 -5.593 -5.593 -6.661 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 0.67 0.67 1.00 57 55 48 110 108 110 101 102 56 114 102 30 73 16 49 59 103 110 63 102 31 111 108 100 59 4 N N H C C C C C N F C H C H H C C C C C H Cu C C C H -9.107 2.00 132 A 4.39 3.56 3.48 3.29 3.06 3.05 2.77 2.32 2.04 1.94 1.82 1.73 1.63 1.59 1.46 1.46 1.37 1.35 1.14 1.14 1.11 1.10 1.05 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:z P:z S S P:x P:y P:x P:x P:x S P:z S P:x P:z P:y P:y P:x S P:y P:x P:z P:x P:y P:y -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -11.559 -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 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.67 0.67 1.67 0.67 0.67 71 73 16 9 63 63 56 73 64 17 65 11 57 108 101 59 60 48 102 117 102 115 71 110 C C H H C C N C C H C H N C C C C H C F C F C C -8.934 2.00 133 A 4.58 3.97 3.70 3.34 3.06 2.54 2.51 2.40 2.30 2.25 2.20 2.08 1.95 1.84 1.59 1.49 1.47 1.45 1.44 1.43 1.40 1.38 1.30 1.29 1.29 1.27 1.25 1.24 1.09 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:z P:y P:x P:z P:y P:z S P:z S P:z P:y S S P:y S P:z P:x P:z S P:x P:y P:z S P:x P:y P:x P:z P:x -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 107 33 109 105 103 101 106 99 108 2 110 36 104 108 30 37 93 29 98 90 90 51 92 91 101 34 88 89 91 96 93 C H C C C C C C C H C H C C H H C H C C C H C C C H C C C C C -8.907 2.00 134 A 4.87 4.61 3.75 3.74 3.59 3.20 2.83 2.76 2.73 2.66 2.64 2.57 2.53 2.52 2.40 2.31 2.21 2.21 2.20 2.12 1.87 1.85 1.75 1.68 1.41 1.34 1.25 1.15 1.15 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 1 1 1 S S P:z P:z P:z S S S P:z P:z S P:z S P:z S P:z P:z P:z P:z P:z S P:z P:y P:y P:z P:z P:x P:x P:x P:y -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 35 38 96 90 95 41 40 43 97 93 39 109 37 94 34 88 89 91 87 92 51 98 89 91 106 110 92 90 91 103 H H C C C H H H C C H C H C H C C C C C H C C C C C C C C C -8.875 2.00 135 A 5.53 4.54 4.37 4.05 3.97 3.90 3.84 3.69 3.66 3.60 3.50 3.46 3.41 3.04 3.03 2.90 2.65 2.47 2.45 2.32 2.30 1.89 1.55 1.51 1.27 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 S S S P:z P:z S P:z P:z P:z S S S S P:z P:z P:z P:x P:x P:z P:z P:x P:x P:z P:x P:z -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 86 75 28 25 27 84 85 26 82 81 83 22 21 23 24 79 78 77 76 77 76 80 84 85 68 80 66 C C H H H C C H C C C H H H H C C C C C C C C C C C C -8.810 2.00 136 A 5.24 4.07 3.54 3.48 2.87 2.75 2.58 2.51 2.50 2.43 2.25 2.18 2.12 2.02 1.98 1.93 1.90 1.90 1.79 1.70 1.57 1.51 1.39 1.33 1.31 1.15 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:x P:y P:y S S S P:y P:y P:x P:y P:z S S P:x P:y P:x P:z P:y P:x P:x P:z P:x P:y -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 74 72 19 12 70 83 86 3 18 13 82 85 65 81 69 27 26 68 84 66 67 80 80 57 73 71 64 C C H H C C C H H H C C C C C H H C C C C C C N C C C -8.768 2.00 137 A 4.99 2.35 2.18 2.17 2.09 1.91 1.76 1.72 1.62 1.56 1.48 1.38 1.34 1.34 1.31 1.25 1.24 1.16 1.13 1.13 1.11 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x S P:x S P:y P:y P:y P:z P:y P:y P:y P:z P:y S P:y S P:y P:z P:z -7.381 -5.593 -5.593 -5.593 -7.381 -6.661 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -6.661 -5.593 -5.593 -5.593 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.67 1.00 0.67 0.67 0.67 55 99 80 100 57 3 56 31 82 84 81 71 83 85 104 108 86 34 113 37 90 89 91 N C C C N H N H C C C C C C C C C H F H C C C -8.744 2.00 138 A 10.51 8.62 6.67 5.59 2.11 1.77 1.62 1.46 1.41 1.38 1.22 1.17 1.16 1.10 1.06 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 P:y P:y P:y S P:y P:z D:xz S P:x P:y -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.278 -6.661 -11.559 -5.593 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 1.00 1.67 0.67 56 55 60 58 109 110 65 106 16 55 73 111 48 115 68 N N C C C C C C H N C Cu H F C -8.690 2.00 139 A 5.58 5.49 4.04 3.95 3.65 3.52 3.41 2.92 2.84 2.73 2.57 2.33 2.06 1.73 1.65 1.63 1.60 1.55 1.43 1.38 1.21 1.18 1.10 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z S P:z P:z P:z S P:x S S P:z P:z S -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 93 87 88 36 89 92 91 97 90 98 95 94 99 110 47 107 105 106 35 96 37 45 108 58 32 C C C H C C C C C C C C C C H C C C H C H H C C H -8.655 2.00 140 A 3.17 2.65 2.45 1.94 1.93 1.82 1.68 1.67 1.67 1.66 1.58 1.45 1.44 1.43 1.38 1.33 1.32 1.31 1.24 1.19 1.18 1.15 1.10 1.08 1.08 1.08 1.07 1.04 1.04 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x S P:y S P:y S P:x P:y P:y P:y S P:y S P:y S D:x2-y2 S P:y P:y P:y P:z P:x P:y P:z S P:y P:y P:y P:x -5.593 -5.593 -7.381 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -6.661 -5.593 -6.661 -5.278 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 70 80 56 31 110 28 107 25 66 81 108 76 3 55 29 84 21 111 46 82 109 99 78 86 106 85 50 105 85 78 68 C C N H C H C H C C C C H N H C H Cu H C C C C C C C H C C C C -8.641 2.00 141 A 5.09 4.98 4.59 3.50 3.06 2.92 2.54 2.25 2.13 2.10 2.00 1.82 1.80 1.49 1.44 1.39 1.34 1.32 1.31 1.30 1.28 1.24 1.23 1.21 1.21 1.20 1.16 1.15 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y P:y S S P:x P:y S P:y S P:y P:y P:y P:z P:z P:z P:y P:y P:y P:y S P:z P:y P:y P:x P:z P:y P:x P:y -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 108 107 31 105 110 29 2 71 81 13 109 47 80 106 82 67 73 109 79 77 83 70 3 72 85 84 67 69 86 72 78 C C H C C H H C C H C H C C C C C C C C C C H C C C C C C C C -8.590 2.00 142 A 3.44 3.24 2.95 2.72 2.21 2.20 2.16 2.00 1.93 1.64 1.28 1.18 1.17 1.15 1.14 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:y P:z P:z P:z P:x P:y S P:z P:x P:y P:y P:z P:z P:z -5.593 -6.661 -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 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 0.67 107 18 31 108 69 74 73 56 105 2 71 73 74 69 67 91 89 C H H C C C C N C H C C C C C C C -8.580 2.00 143 A 5.13 4.25 4.11 3.18 2.88 2.36 2.13 2.10 1.74 1.69 1.69 1.66 1.65 1.58 1.56 1.34 1.29 1.28 1.27 1.22 1.22 1.20 1.14 1.10 1.09 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:x P:y P:x P:y P:x P:z S S P:z P:z S S P:z P:z P:z P:z P:z P:y S P:z P:x P:z S S -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 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 29 47 110 110 109 109 106 106 109 38 35 89 91 34 37 93 87 94 92 88 55 43 98 70 106 41 40 H H C C C C C C C H H C C H H C C C C C N H C C C H H -8.519 2.00 144 A 9.01 8.54 7.93 6.78 6.53 6.00 5.51 5.45 4.85 4.35 2.13 2.07 1.66 1.42 1.32 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S S P:x P:x P:x S P:z P:y P:y P:y S S -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 71 73 72 17 11 13 74 67 69 18 74 109 110 106 47 29 C C C H H H C C C H C C C C H H -8.491 2.00 145 A 3.43 2.57 2.51 2.45 2.38 2.31 2.20 2.19 2.18 2.13 2.05 1.90 1.89 1.85 1.84 1.80 1.80 1.78 1.75 1.71 1.53 1.44 1.33 1.31 1.30 1.26 1.23 1.12 1.09 1.09 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:z S S P:z S S P:z P:z S P:z S P:z S S P:z P:z P:z P:z P:z S P:x P:x P:x S D:x2-y2 P:z P:x P:x -7.381 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.278 -5.593 -7.381 -5.593 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 2.00 0.67 1.00 0.67 56 80 77 76 24 21 83 22 23 81 82 28 85 25 84 27 26 78 79 75 71 86 11 73 79 78 17 111 67 57 65 N C C C H H C H H C C H C H C H H C C C C C H C C C H Cu C N C -8.405 2.00 146 A 4.15 3.60 3.49 3.38 3.37 3.35 3.26 3.11 2.90 2.87 2.75 1.84 1.67 1.67 1.56 1.54 1.37 1.37 1.35 1.34 1.32 1.30 1.27 1.26 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:y P:x P:y P:y P:x S S S P:y P:y P:z P:y P:z P:z P:y P:z P:z P:y S S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 108 74 99 104 107 73 100 105 69 2 17 31 110 106 99 109 93 96 94 97 95 98 18 40 C C C C C C C C C H H H C C C C C C C C C C H H -8.328 2.00 147 A 7.99 7.48 6.23 4.98 4.33 4.21 3.78 3.36 3.04 2.89 2.42 2.26 2.15 1.85 1.42 1.42 1.29 1.22 1.20 1.17 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:x P:x S P:x P:x P:x S P:x P:y P:y P:y S P:x P:x S S P:z -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 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 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 1.00 0.67 0.67 1.00 1.00 0.67 72 71 67 11 74 70 13 69 73 68 17 66 107 108 105 31 78 79 2 18 80 C C C H C C H C C C H C C C C H C C H H C -8.223 2.00 148 A 16.17 10.16 8.33 6.82 5.94 4.55 3.63 3.37 1.81 1.75 1.69 1.67 1.57 1.19 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S P:x P:z P:x P:z P:x S S P:x P:z P:z S P:y -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -7.381 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 45 105 32 1 108 105 107 108 100 46 2 101 107 106 50 55 H C H H C C C C C H H C C C H N -8.083 2.00 149 A 5.80 5.18 3.75 3.35 3.28 2.86 2.70 2.56 2.55 2.33 2.26 2.23 2.19 2.18 2.14 1.88 1.78 1.62 1.56 1.47 1.45 1.42 1.28 1.25 1.24 1.12 1.10 1.08 1.06 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z S P:z P:y S P:z P:z S S P:z P:y P:z P:z P:y P:z P:z S S P:z S P:y P:y S P:y P:y P:z P:z S P:y -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 6 67 103 8 106 69 14 105 101 10 48 102 72 59 99 71 110 108 20 15 60 44 73 104 51 74 100 109 58 33 66 H C C H C C H C C H H C C C C C C C H H C H C C H C C C C H C -8.060 2.00 150 A 12.14 9.30 5.89 5.28 4.98 3.73 3.62 3.26 2.68 2.60 2.50 1.90 1.89 1.79 1.73 1.56 1.51 1.28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S S P:y P:x P:x P:x P:x P:x D:x2-y2 P:x P:x P:x S S P:x -6.661 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.00 1.00 0.67 46 106 109 49 50 55 110 104 103 101 105 111 100 99 96 47 33 102 H C C H H N C C C C C Cu C C C H H C -7.998 2.00 151 A 13.31 10.93 6.27 6.25 4.69 3.21 3.13 2.76 2.50 2.21 2.17 1.70 1.67 1.66 1.63 1.51 1.49 1.36 1.21 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 S P:y P:y S S P:y P:y P:y P:y P:y P:y P:z P:z S P:y S P:y P:z S S P:x -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -7.381 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 8 69 73 15 20 74 68 64 67 70 65 73 67 9 66 12 75 64 6 7 56 H C C H H C C C C C C C C H C H C C H H N -7.975 2.00 152 A 10.88 5.95 5.61 4.98 4.26 4.18 2.70 2.51 2.27 2.21 2.10 1.68 1.68 1.67 1.56 1.46 1.35 1.16 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:y S P:z P:z P:y P:z P:z P:z P:y P:z P:z P:z P:z P:z P:z S -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 6 67 10 67 14 71 69 71 63 65 72 72 73 101 56 103 58 106 5 H C H C H C C C C C C C C C N C C C H -7.795 2.00 153 A 5.73 5.56 4.86 3.69 3.52 3.42 3.03 2.88 2.25 2.09 2.01 1.99 1.99 1.93 1.78 1.76 1.74 1.67 1.55 1.54 1.54 1.31 1.24 1.15 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z S S P:y S P:y P:y P:z S S P:z S P:z P:z -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 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 65 64 60 58 69 56 63 55 67 103 70 5 101 16 12 69 19 67 55 73 7 8 72 9 68 71 C C C C C N C N C C C H C H H C H C N C H H C H C C -7.448 2.00 154 A 12.59 11.65 9.53 7.93 4.58 4.47 4.25 3.97 3.84 3.04 2.49 2.15 1.96 1.47 1.32 1.14 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:y P:y P:y P:y P:y D:x2-y2 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 -5.278 -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 2.00 0.67 0.67 96 93 90 87 97 95 91 89 87 90 103 102 101 98 94 111 92 93 C C C C C C C C C C C C C C C Cu C C -7.419 2.00 155 A 11.00 9.81 9.72 8.94 4.67 4.24 4.22 4.02 3.66 3.14 2.89 2.71 2.36 1.72 1.58 1.28 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:z P:x P:z P:x P:x P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 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 75 81 80 85 84 76 77 63 80 65 75 64 81 79 78 86 83 C C C C C C C C C C C C C C C C C C -6.874 2.00 156 A 20.80 20.72 20.69 20.36 1.43 1.36 1.31 1.26 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y -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 95 98 94 97 89 92 91 88 C C C C C C C C -6.854 2.00 157 A 17.19 17.19 17.06 16.97 5.11 5.08 5.00 4.96 1.72 1.71 1.67 1.65 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 -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 88 92 91 89 88 92 89 91 94 97 98 95 C C C C C C C C C C C C -6.839 2.00 158 A 14.45 14.33 14.23 14.13 6.46 6.40 6.23 6.22 1.50 1.48 1.44 1.42 1.35 1.24 1.24 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -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 83 84 82 85 76 79 78 77 79 82 78 83 76 77 85 84 C C C C C C C C C C C C C C C C -6.828 2.00 159 A 12.67 12.65 12.49 12.33 7.43 7.41 7.35 7.29 2.64 2.61 2.46 2.44 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 79 78 77 76 83 82 85 84 77 76 78 79 C C C C C C C C C C C C -6.630 2.00 160 A 7.79 6.11 5.96 5.80 4.84 4.30 3.83 3.75 3.18 1.77 1.76 1.75 1.69 1.69 1.63 1.59 1.52 1.46 1.46 1.45 1.35 1.25 1.23 1.22 1.14 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 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y D:yz P:z P:z P:z P:y P:y P:y P:x P:z P:y P:y P:y P:x P:x D:xy -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -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 -5.278 2.00 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 111 102 90 87 99 63 86 81 70 101 88 92 111 90 87 102 94 98 103 65 99 89 91 96 82 83 111 Cu C C C C C C C C C C C Cu C C C C C C C C C C C C C Cu -6.561 2.00 161 A 8.29 7.94 7.60 5.92 3.50 3.34 2.70 2.64 2.58 2.50 2.38 2.26 1.74 1.68 1.68 1.66 1.51 1.33 1.20 1.16 1.10 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:x P:x P:x P:x P:y P:x P:x P:x P:x P:x D:xz P:y P:y P:y P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -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 2.00 0.67 0.67 0.67 0.67 0.67 0.67 86 81 63 70 90 87 102 82 83 64 65 99 78 84 75 85 79 111 96 101 88 92 94 98 C C C C C C C C C C C C C C C C C Cu C C C C C C -6.492 2.00 162 A 18.21 17.41 14.50 13.35 5.23 5.07 4.51 3.82 1.42 1.18 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:z D:xz -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 100 104 103 101 104 100 103 101 110 111 C C C C C C C C C Cu -6.365 2.00 163 A 30.47 14.82 9.63 5.06 4.56 4.42 3.83 1.87 1.80 1.63 1.58 1.31 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 P:z P:z P:z D:xy P:z P:x P:x P:x P:y P:x -5.278 -5.278 -5.593 -7.381 -5.593 -5.278 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 0.67 1.00 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 111 111 59 55 60 111 56 66 68 64 101 65 Cu Cu C N C Cu N C C C C C -6.264 2.00 164 A 20.16 19.62 16.04 14.73 2.86 2.64 1.91 1.74 1.47 1.45 1.27 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x D:xz D:z2 P:z P:z P:z P:x D:yz -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 2.00 68 66 64 65 111 111 65 68 66 74 111 C C C C Cu Cu C C C C Cu -6.024 2.00 165 A 48.00 14.02 12.03 9.75 2.86 1.55 1.26 1 1 1 1 1 1 1 D:yz D:xz D:z2 D:x2-y2 P:z P:z D:xy -5.278 -5.278 -5.278 -5.278 -5.593 -5.593 -5.278 2.00 2.00 2.00 2.00 0.67 0.67 2.00 111 111 111 111 58 60 111 Cu Cu Cu Cu C C Cu -5.997 2.00 166 A 27.57 7.37 6.46 6.44 3.70 3.33 2.29 2.24 2.08 2.06 2.06 2.01 1.94 1.80 1.56 1.55 1.45 1.31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:x2-y2 P:y P:y P:y P:y P:y P:y D:z2 P:y P:y P:y P:y P:y P:y P:y P:y P:z -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 111 111 93 96 102 90 87 99 111 97 94 95 98 104 100 88 92 102 Cu Cu C C C C C C Cu C C C C C C C C C -5.941 2.00 167 A 39.73 15.40 6.74 5.52 3.56 2.11 2.04 2.00 1.37 1.13 1 1 1 1 2 1 1 1 1 1 D:z2 D:yz D:xz D:xy S P:x P:x P:x P:x P:x -5.278 -5.278 -5.278 -5.278 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 1.00 0.67 0.67 0.67 0.67 0.67 111 111 111 111 111 80 75 63 86 70 Cu Cu Cu Cu Cu C C C C C -5.858 2.00 168 A 23.19 6.69 5.55 4.95 4.77 4.61 4.32 3.21 3.06 2.41 2.08 1.97 1.90 1.83 1.63 1.50 1.31 1.30 1.29 1.12 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:x P:x P:x P:x D:z2 D:yz P:x P:x D:x2-y2 P:x P:x P:x P:x P:x P:x D:xz P:x P:x P:x P:x P:z -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -7.381 -7.381 -5.593 2.00 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 1.00 0.67 111 63 80 75 70 111 111 66 86 111 68 77 76 81 82 83 111 78 79 56 57 80 Cu C C C C Cu Cu C C Cu C C C C C C Cu C C N N C -5.591 2.00 169 A 25.40 11.59 9.77 4.38 4.34 4.28 2.58 1.96 1.94 1.65 1.59 1.56 1.33 1.30 1.30 1.26 1.24 1.07 1.06 1.05 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xz D:yz P:y P:y S P:y P:x D:z2 P:y P:y P:x P:y P:y P:z P:y P:x P:y P:y P:z -5.278 -5.278 -5.278 -5.593 -5.593 -4.834 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 2.00 2.00 2.00 0.67 0.67 1.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 111 111 111 102 99 111 93 63 111 101 96 70 103 97 102 95 57 55 104 99 Cu Cu Cu C C Cu C C Cu C C C C C C C N N C C -5.301 2.00 170 A 19.21 15.93 12.89 12.44 12.28 3.99 2.61 1.65 1.43 1.05 1 1 1 1 1 1 1 1 1 2 P:z P:z D:xz D:z2 P:z D:yz D:xy P:y P:y P:z -5.593 -7.381 -5.278 -5.278 -7.381 -5.278 -5.278 -5.593 -7.381 -0.001 0.67 1.00 2.00 2.00 1.00 2.00 2.00 0.67 1.00 0.00 59 56 111 111 55 111 111 59 55 111 C N Cu Cu N Cu Cu C N Cu -4.442 2.00 171 A 39.80 6.41 4.45 4.43 4.36 3.62 3.01 2.89 2.30 2.13 2.04 1.99 1.71 1.65 1.00 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 D:x2-y2 P:y P:y D:yz P:x S D:xz P:x P:y S P:x P:x P:y P:y P:z -5.278 -7.381 -0.001 -5.278 -7.381 -4.834 -5.278 -5.593 -5.593 -18.911 -5.593 -5.593 -5.593 -5.593 -7.381 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 1.00 111 55 111 111 56 111 111 70 99 55 65 64 103 101 55 Cu N Cu Cu N Cu Cu C C N C C C C N -2.913 0.00 172 A 18.21 17.26 16.24 14.52 2.60 2.55 2.36 1.81 1.66 1.49 1.37 1.24 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:y P:y D:xz D:yz P:y P:x P:x P:y -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -7.381 -5.593 -5.278 -5.278 -5.593 -7.381 -5.593 -11.559 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 2.00 2.00 0.67 1.00 0.67 1.67 58 60 55 56 61 62 55 58 111 111 60 56 60 113 C C N N C C N C Cu Cu C N C F -2.474 0.00 173 A 9.56 8.83 5.76 4.22 3.73 3.35 3.03 2.81 2.73 2.63 2.42 2.40 2.35 2.28 2.12 1.89 1.82 1.61 1.59 1.55 1.42 1.34 1.20 1.07 1.06 1.05 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 P:y P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:x P:y P:y P:y P:x P:z P:x P:z P:z P:z P:z 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 -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 96 93 90 87 102 94 98 75 80 97 88 95 92 86 99 104 100 81 90 63 92 88 104 102 82 70 66 83 C C C C C C C C C C C C C C C C C C C C C C C C C C C C -2.407 0.00 174 A 8.66 7.84 7.60 5.61 3.75 3.53 3.41 3.31 3.07 2.85 2.67 2.35 2.35 2.14 1.99 1.85 1.79 1.70 1.44 1.27 1.24 1.17 1.13 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:x P:x P:y P:x P:x P:y P:x P:x P:x P:x P:y P:x P:z P:y P:y 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 -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 75 80 86 81 63 96 82 83 93 78 79 90 66 68 77 76 87 70 75 94 98 80 78 79 85 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 -1.713 0.00 175 A 15.57 15.57 15.06 14.57 5.31 4.79 4.60 3.98 2.11 1.90 1.58 1.33 1.10 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 -5.593 -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 97 98 95 94 89 91 92 88 92 88 89 91 98 C C C C C C C C C C C C C -1.676 0.00 176 A 10.14 9.81 9.79 9.54 9.46 9.38 8.97 8.91 2.82 2.66 2.47 2.39 1.40 1.36 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 84 85 77 76 83 79 78 82 79 78 77 76 83 82 C C C C C C C C C C C C C C -1.648 0.00 177 A 13.88 13.55 13.10 12.69 5.80 5.36 5.29 5.10 4.24 4.23 3.90 3.85 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 91 88 89 92 98 94 97 95 91 88 92 89 C C C C C C C C C C C C -1.620 0.00 178 A 12.12 12.06 11.59 11.37 8.56 8.17 7.80 7.77 2.05 2.05 1.63 1.51 1.15 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z -5.593 -5.593 -5.593 -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 85 82 84 83 79 78 77 76 76 77 79 78 85 82 84 C C C C C C C C C C C C C C C -1.542 0.00 179 A 11.34 10.61 5.10 5.08 5.00 4.64 3.59 3.13 2.82 2.80 2.65 2.38 2.24 1.61 1.59 1.59 1.45 1.42 1.38 1.35 1.19 1.16 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:z P:z P:x P:x P:x P:x S P:z P:z P:y P:z P:y P:z P:x P:y P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 101 104 90 87 99 102 104 101 81 86 70 63 111 102 87 91 99 88 90 64 97 103 89 100 C C C C C C C C C C C C Cu C C C C C C C C C C C -1.512 0.00 180 A 16.18 15.74 6.91 6.12 5.32 5.27 2.74 2.63 2.61 2.59 2.36 1.82 1.82 1.64 1.21 1.17 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:z P:y P:y P:y P:y P:y P:y P:z P:z P:y 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 -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 0.67 100 103 101 104 103 100 95 102 87 90 99 94 104 101 89 65 92 66 C C C C C C C C C C C C C C C C C C -1.392 0.00 181 A 9.70 9.44 8.42 8.03 3.46 3.25 3.22 2.93 2.77 2.73 2.63 2.18 2.00 1.90 1.82 1.49 1.42 1.17 1.11 1.06 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:y P:y P:x P:y P:x P:x P:x P:x P:x P:x P:y 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 63 70 66 87 90 102 84 99 85 65 68 83 82 76 104 64 77 87 C C C C C C C C C C C C C C C C C C C C -1.376 0.00 182 A 20.42 18.64 17.49 16.85 2.10 1.82 1.57 -1.37 -1.20 1.08 1.03 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:x P:x P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 11.972 10.843 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.67 64 68 65 66 65 68 66 64 65 7 64 C C C C C C C C C H C -0.871 0.00 183 A 24.84 13.63 6.72 6.68 6.64 -5.41 3.41 2.49 1.77 1.65 1.48 1.48 1.45 1.25 1.22 1.13 1.13 1.09 1.08 1.07 1.03 1.01 2 3 1 1 1 2 1 2 2 2 1 1 1 1 2 1 1 2 1 1 1 1 S S S S S S S S S S P:y P:y S D:x2-y2 P:y P:x P:x S P:x P:y P:x P:y -4.834 1.324 -6.661 -6.661 -6.661 18.492 -18.911 10.544 10.544 10.544 -5.593 -5.593 -6.661 -5.278 -0.001 -5.593 -5.593 10.544 -5.593 -5.593 -5.593 -5.593 1.00 0.00 1.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 0.67 0.67 1.00 2.00 0.00 0.67 0.67 0.00 0.67 0.67 0.67 0.67 111 111 53 54 52 57 57 53 52 54 96 93 29 111 111 86 81 29 75 90 80 87 Cu Cu H H H N N H H H C C H Cu Cu C C H C C C C -0.613 0.00 184 A 23.42 11.84 9.22 7.73 5.60 4.05 1.77 -1.60 1.53 1.39 1.28 1.22 -1.05 1.05 1.01 1 2 1 1 1 1 1 2 1 1 1 2 2 2 1 P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:x P:y P:z P:x P:z -5.593 -0.001 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 -7.381 -7.381 -5.593 -0.001 11.972 -0.001 10.843 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.00 1.00 1.00 0.67 0.00 0.00 0.00 0.00 59 111 60 58 61 62 59 59 55 56 65 111 60 111 4 C Cu C C C C C C N N C Cu C Cu H -0.537 0.00 185 A 12.23 11.96 6.86 6.63 4.77 4.11 2.95 2.88 2.83 2.66 2.46 2.32 2.27 2.26 2.15 1.94 1.93 1.92 1.68 1.68 1.40 -1.29 -1.29 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 2 2 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:y P:y P:z P:y P:z P:y S P:y S P:z P:y P:y 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -0.001 1.324 -5.593 11.972 11.972 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.00 0.67 0.00 0.00 1.00 0.67 93 96 102 99 90 87 98 103 101 94 99 95 89 102 91 87 97 111 111 111 90 96 93 53 103 C C C C C C C C C C C C C C C C C Cu Cu Cu C C C H C -0.460 0.00 186 A 10.52 9.96 9.58 9.40 5.25 4.68 4.50 3.09 2.99 2.78 2.64 2.63 2.58 2.40 2.00 1.61 1.25 -1.14 -1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:x P:x P:x P:x P:x P:z P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 11.972 -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 0.00 0.00 0.67 80 75 70 63 86 81 64 65 79 75 80 78 84 85 76 77 70 80 75 68 C C C C C C C C C C C C C C C C C C C C 0.204 0.00 187 A 12.79 3.15 2.92 2.86 -2.69 2.69 2.59 2.49 2.42 2.31 2.22 2.21 -2.17 2.17 2.15 -2.14 2.06 2.05 1.95 1.81 -1.80 1.73 1.69 -1.60 1.54 1.53 1.50 1.46 1.45 1.42 1.41 1.36 1.31 1.30 1.20 1.20 1.18 1.17 1.14 1.11 1.10 1.08 1.07 1.04 -1.01 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 2 2 1 1 2 2 1 2 1 1 2 1 1 2 2 1 1 1 2 2 2 P:z S S S S S P:z S P:z S S S S S P:z S S S S S S S S S S S P:z S S S S S P:z S S P:z S S S S S S S S S -0.001 -6.661 -6.661 -6.661 12.567 -6.661 -5.593 10.544 -5.593 -6.661 -6.661 -6.661 12.567 -6.661 -5.593 12.567 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 12.567 10.544 10.544 -5.593 -6.661 10.544 10.544 -6.661 10.544 -5.593 -6.661 10.544 -7.381 -6.661 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 12.567 0.00 1.00 1.00 1.00 0.00 1.00 0.67 0.00 0.67 1.00 1.00 1.00 0.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 111 19 46 51 74 2 59 19 62 13 18 20 107 33 61 72 16 48 14 12 109 8 51 73 46 33 60 17 12 48 29 16 58 6 8 56 1 2 13 9 31 11 20 18 71 Cu H H H C H C H C H H H C H C C H H H H C H H C H H C H H H H H C H H N H H H H H H H H C 0.475 0.00 188 A 6.78 4.54 4.49 3.60 2.65 2.60 2.49 2.46 -2.38 2.27 -2.17 2.07 2.03 1.96 1.94 -1.88 1.83 1.81 1.75 1.73 1.69 1.66 1.64 1.62 1.60 1.60 1.56 1.54 1.54 1.43 1.41 1.36 1.34 1.33 1.32 1.28 1.28 1.27 1.27 1.25 1.21 1.20 1.18 1.14 1.14 1.12 1.11 1.11 1.08 1.08 1.06 1.06 1.02 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 2 3 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 2 2 2 1 1 2 2 2 2 2 1 2 1 1 2 S S S S S S S S S S S S S S P:y S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S S -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 12.567 -6.661 10.544 -6.661 -5.593 18.492 10.544 -6.661 10.544 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 -7.381 10.544 -6.661 -6.661 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 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 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 54 52 111 43 9 16 22 21 71 4 73 11 43 53 62 57 54 17 52 111 5 29 10 44 42 8 6 41 39 5 15 9 12 22 7 23 11 16 17 21 10 24 14 7 29 6 8 44 57 42 40 19 15 H H Cu H H H H H C H C H H H C N H H H 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 N H H H H 0.537 0.00 189 A 4.89 3.95 3.33 3.23 -3.12 3.09 2.85 2.75 2.67 2.60 -2.59 2.59 2.52 2.44 2.37 2.37 2.35 2.33 2.10 1.99 1.98 1.98 1.96 1.90 1.88 1.84 1.73 1.73 1.67 1.66 1.64 1.58 1.57 1.56 -1.51 1.50 1.42 1.42 1.38 1.32 1.31 1.31 1.29 1.25 -1.25 1.24 1.23 1.22 1.14 -1.04 -1.01 1 1 1 1 2 1 1 1 1 1 2 1 2 1 3 1 1 1 1 1 1 2 2 2 1 2 2 2 1 1 2 2 2 2 2 1 1 2 2 2 2 1 2 1 2 2 2 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 P:y S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -6.661 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 10.544 -0.001 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 12.567 -6.661 -6.661 10.544 10.544 10.544 10.544 -6.661 10.544 -6.661 12.567 10.544 10.544 -4.834 -6.661 12.567 12.567 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 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 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 41 43 49 40 108 39 30 32 48 51 110 44 41 53 111 34 38 42 31 45 50 32 43 49 36 48 111 44 35 37 40 39 50 42 109 33 16 30 45 51 31 4 33 19 95 34 38 111 47 97 100 H H H H C H H H H H C H H H Cu H H H H H H H H H H H Cu H H H H H H H C H H H H H H H H H C H H Cu H C C 0.628 0.00 190 A 6.91 6.74 6.34 6.03 5.75 5.60 5.03 4.43 3.14 3.06 3.02 2.92 2.73 2.71 2.63 2.55 2.55 2.45 2.38 2.23 2.12 -1.81 -1.75 1.72 -1.64 -1.61 1.57 -1.52 -1.44 -1.41 1.41 1.29 1.27 -1.26 1.20 1.19 1.09 -1.01 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 2 2 2 1 1 1 2 1 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -4.834 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 12.567 12.567 -6.661 12.567 12.567 10.544 12.567 12.567 12.567 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -5.593 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 0.00 26 3 28 25 27 24 22 23 26 21 24 4 25 111 28 22 23 27 3 45 5 83 82 7 85 79 21 84 86 78 8 54 53 77 6 5 61 76 H H H H H H H H H H H H H Cu H H H H H H H C C H C C H C C C H H H C H H C C 0.708 0.00 191 A 14.50 13.22 13.19 9.37 9.37 5.29 5.11 5.10 -3.30 -3.29 3.28 3.28 -3.14 -2.40 -2.39 2.17 1.72 1.72 1.66 1.51 -1.39 1.31 1.30 1.09 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 1 S S S S S S S S S S S S S S S S S S P:y P:x P:x S S S -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 12.567 12.567 10.544 10.544 12.567 12.567 12.567 -4.834 -6.661 -6.661 -5.593 -5.593 11.972 10.544 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 0.67 0.00 0.00 0.00 1.00 36 35 37 34 38 36 35 37 89 91 38 34 90 92 88 111 39 40 62 90 90 40 39 30 H H H H H H H H C C H H C C C Cu H H C C C H H H 0.781 0.00 192 A 10.31 9.80 8.92 5.56 4.54 4.09 3.86 3.62 3.34 3.11 3.08 2.98 2.46 -2.38 -2.25 2.23 2.23 -2.20 1.98 -1.87 1.86 1.81 1.65 1.55 1.52 1.48 1.48 1.48 1.44 -1.29 -1.27 1.25 -1.18 -1.07 1.06 1 1 1 1 1 1 2 2 2 1 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 2 2 2 1 S S S S S S S S S S S S S S S S P:x S S S S S S S S S S S S S S S S P:y P:y -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 -4.834 -6.661 -6.661 12.567 12.567 -6.661 -5.593 12.567 10.544 12.567 10.544 10.544 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 10.544 12.567 11.972 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 3 27 28 25 26 5 3 27 28 10 111 22 7 84 86 14 61 85 5 71 10 14 25 22 9 45 4 15 12 82 72 26 83 86 86 H H H H H H H H H H Cu H H C C H C C H C H H H H H H H H H C C H C C C 0.887 0.00 193 A 6.00 5.38 5.28 5.27 4.45 -3.96 3.88 3.85 3.69 -3.52 3.43 3.40 3.34 3.06 2.86 2.83 2.68 2.60 2.50 2.45 2.38 2.29 -2.12 2.07 1.91 1.77 1.75 1.70 1.66 1.52 1.40 1.39 1.35 1.30 1.28 1.22 1.19 1.18 -1.14 -1.11 1.04 1.03 1.03 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 2 2 1 1 2 2 2 2 1 1 1 1 2 2 1 1 2 2 1 1 1 2 1 2 2 1 1 2 S S P:z S S S S S S S S S S S S S S S S S S S S S S S P:z S S P:z S S S S S S S S P:z S S S S -6.661 -6.661 -0.001 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 10.544 10.544 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 12.567 -6.661 -6.661 -6.661 -5.593 10.544 10.544 -7.381 -6.661 10.544 10.544 -6.661 -6.661 -14.091 10.544 -6.661 11.972 12.567 -6.661 -6.661 10.544 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 32 43 111 50 1 109 52 49 29 108 30 54 32 50 44 43 1 51 42 44 49 42 110 41 33 48 107 29 30 57 39 51 41 17 15 109 48 31 107 107 21 7 33 H H Cu H H C H H H C H H H H H H H H H H H H C H H H C H H N H H H H H C H H C C H H H 1.116 0.00 194 A 12.99 8.25 7.02 5.26 4.94 4.07 3.68 3.23 3.00 2.91 2.71 -2.31 1.91 1.89 1.80 1.75 -1.71 1.63 1.62 1.60 1.53 1.45 1.44 1.43 -1.42 1.39 1.32 1.28 -1.19 1.10 1.07 -1.00 1 1 3 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 2 2 1 2 1 2 1 1 1 2 2 2 2 P:y S S S S S S S S S S S P:x P:y P:y P:z S S S S S S S S S S S S S S S S -5.593 -6.661 1.324 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -11.559 -5.593 -0.001 -5.593 12.567 10.544 -6.661 10.544 10.544 -6.661 10.544 -6.661 12.567 -6.661 -14.091 -6.661 12.567 10.544 10.544 12.567 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.67 0.67 0.00 0.67 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 62 41 111 40 43 39 36 41 37 35 42 95 117 60 111 62 59 43 44 40 36 4 4 53 97 33 59 45 94 39 42 98 C H Cu H H H H H H H H C F C Cu C C H H H H H H H C H C H C H H C 1.157 0.00 195 A 11.61 6.87 5.95 5.94 5.11 5.11 4.86 4.09 -4.04 3.55 3.13 3.07 2.93 2.53 2.43 -2.39 -2.35 2.09 2.03 1.97 1.78 1.66 -1.60 1.45 1.43 1.39 -1.26 1.09 1.08 1.06 1.05 1.05 1 1 1 1 2 2 1 1 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 1 3 2 2 1 1 1 1 2 S S S S S P:z S S S S S S S P:x S S S S S S S P:z P:z S S P:y S S S S P:z S -6.661 -6.661 -6.661 -6.661 10.544 -0.001 -6.661 -6.661 12.567 -6.661 10.544 10.544 10.544 -5.593 10.544 12.567 12.567 -6.661 10.544 10.544 -6.661 -5.593 11.972 -6.661 1.324 -0.001 12.567 -6.661 -6.661 -6.661 -5.593 10.544 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 0.00 21 23 15 9 21 111 7 12 71 10 9 7 15 61 23 76 73 28 12 10 11 61 76 3 111 111 78 8 52 17 72 11 H H H H H Cu H H C H H H H C H C C H H H H C C H Cu Cu C H H H C H 1.205 0.00 196 A 13.47 9.12 6.79 4.30 3.98 3.89 3.66 2.65 2.31 -2.19 2.09 2.08 2.06 2.06 2.02 -1.93 1.90 1.88 1.72 1.70 1.58 1.53 1.47 1.43 -1.31 1.25 1.19 1.15 1.04 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 P:x S S P:z S S S S S S S S S S S S P:x P:x S S S S S S S P:y S S S -5.593 -6.661 -6.661 -0.001 -6.661 -6.661 10.544 -6.661 10.544 12.567 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -11.559 -5.593 10.544 -6.661 -6.661 10.544 -6.661 -6.661 12.567 -11.559 -6.661 10.544 -6.661 0.67 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.67 0.67 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.67 1.00 0.00 1.00 61 22 24 111 19 16 22 5 24 73 10 27 15 16 47 77 112 58 5 4 3 19 51 45 79 112 6 15 13 C H H Cu H H H H H C H H H H H C F C H H H H H H C F H H H 1.351 0.00 197 A 9.64 8.49 7.04 4.56 4.07 3.94 3.58 -3.02 2.98 2.78 2.66 -2.47 2.44 2.43 1.94 1.89 1.88 -1.83 1.76 1.75 1.50 1.44 1.38 1.38 1.37 1.36 -1.34 1.32 1.24 -1.23 1.19 1.14 1.12 1.08 1.06 1.04 1.01 1 1 1 1 3 1 2 2 2 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 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 P:y P:x S S S S S S S P:x S S S S S S -6.661 -6.661 -6.661 -6.661 1.324 -6.661 10.544 12.567 10.544 -6.661 -14.091 12.567 -6.661 -6.661 10.544 10.544 -6.661 12.567 -6.661 10.544 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 12.567 -14.091 -6.661 12.567 -5.593 -6.661 -6.661 -14.091 -14.091 10.544 -6.661 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 0.67 1.00 1.00 1.00 0.00 2.00 1.00 0.00 0.67 1.00 1.00 2.00 2.00 0.00 1.00 40 4 41 51 111 32 4 108 40 37 62 59 44 30 32 41 19 94 36 51 31 62 61 21 17 5 109 108 39 95 62 48 22 61 59 30 34 H H H H Cu H H C H H C C H H H H H C H H H C C H H H C C H C C H H C C H H 1.402 0.00 198 A 10.13 7.51 4.96 4.53 4.19 3.70 3.70 3.38 2.67 2.43 2.38 2.35 2.33 2.32 2.14 2.10 1.84 -1.80 1.80 1.78 -1.63 1.59 -1.52 1.41 1.37 1.33 -1.31 1.28 1.24 1.22 1.18 1.16 1.15 1.14 -1.11 1.11 -1.07 1.00 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 2 1 2 1 1 2 1 2 1 1 2 2 2 2 1 1 1 1 1 2 1 2 3 S S S S S S S S S S S S S P:z S S S P:z P:y S S P:y S P:x S S S S S S S P:y S P:y P:z P:y S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 10.544 -0.001 -6.661 10.544 -6.661 11.972 -5.593 -6.661 12.567 -5.593 12.567 -5.593 -6.661 10.544 12.567 10.544 10.544 -6.661 -6.661 -5.593 -6.661 -5.593 11.972 -5.593 12.567 1.324 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 0.67 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 0.67 0.00 0.67 0.00 0.00 39 43 33 30 38 35 39 34 48 38 50 33 43 111 42 30 41 98 102 45 110 104 98 61 40 48 108 34 35 4 18 100 8 62 97 99 107 111 H H H H H H H H H H H H H Cu H H H C C H C C C C H H C H H H H C H C C C C Cu 1.438 0.00 199 A 13.34 11.07 7.03 5.18 4.22 -3.78 3.57 3.03 2.89 2.88 2.34 2.18 2.06 -2.04 1.87 1.84 1.79 1.72 1.65 1.55 1.44 1.41 1.38 -1.37 1.29 -1.26 1.25 1.24 1.19 1.14 1.10 -1.08 1 1 1 2 1 2 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 2 2 2 2 1 2 1 1 3 P:x S S S S S S S S S S S S S S S S S S P:z P:y S S P:z S S S S P:y P:x P:y S -5.593 -6.661 -6.661 -4.834 -6.661 12.567 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 10.544 10.544 -6.661 -6.661 -14.091 -11.559 -5.593 -6.661 -14.091 11.972 10.544 12.567 10.544 -14.091 -0.001 -5.593 -11.559 1.324 0.67 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 2.00 1.67 0.67 1.00 2.00 0.00 0.00 0.00 0.00 2.00 0.00 0.67 1.67 0.00 61 24 22 111 9 71 24 10 27 11 15 7 9 79 11 22 54 3 62 114 62 26 71 79 10 77 26 60 111 58 112 111 C H H Cu H C H H H H H H H C H H H H C F C H C C H C H C Cu C F Cu 1.503 0.00 200 A 6.08 5.13 3.94 3.43 3.25 2.98 2.97 2.91 2.64 2.15 2.09 2.04 1.81 1.78 1.76 1.73 1.64 1.62 -1.60 1.56 1.42 1.38 1.34 1.32 1.29 -1.28 1.24 -1.24 1.18 1.17 1.16 1.11 1.11 1.06 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 2 1 1 2 1 1 2 1 S S S P:y S S S S P:x S S S S P:x S S P:x S S S S S P:x S P:x S S S S S S S P:z P:z S S -6.661 -6.661 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 10.544 -5.593 -6.661 -6.661 -5.593 10.544 12.567 -6.661 -6.661 -6.661 -5.593 10.544 -5.593 12.567 -6.661 12.567 10.544 -6.661 -6.661 10.544 -11.559 -11.559 -4.834 -6.661 1.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 0.67 0.00 0.67 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.67 1.67 1.00 1.00 4 23 61 62 62 12 28 25 61 17 46 21 23 66 26 1 78 25 108 15 32 30 68 12 70 107 11 73 4 6 31 31 114 115 111 52 H H C C C H H H C H H H H C H H C H C H H H C H C C H C H H H H F F Cu H 1.564 0.00 201 A 10.16 5.26 4.65 4.38 4.22 4.07 3.93 3.60 3.15 2.38 2.37 2.13 2.09 1.99 1.94 1.93 1.80 1.77 1.73 1.73 -1.70 1.50 1.40 1.38 1.27 1.25 -1.10 1.08 1.05 1.04 -1.04 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 S S P:x P:y S S S S S S S S S S S S S S S S S S S S S S S S P:z P:z P:z -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -14.091 10.544 -14.091 12.567 -6.661 -11.559 -5.593 11.972 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 2.00 0.00 2.00 0.00 1.00 1.67 0.67 0.00 23 40 61 62 28 21 25 23 4 25 16 34 37 15 40 41 11 29 26 20 78 7 28 62 34 61 73 38 114 62 82 H H C C H H H H H H H H H H H H H H H H C H H C H C C H F C C 1.697 0.00 202 A 12.49 9.80 6.71 4.17 3.66 3.50 2.92 2.53 2.50 2.33 -2.24 2.14 2.07 2.03 1.93 1.90 -1.72 1.71 1.61 1.55 -1.50 1.48 1.39 1.34 1.26 1.26 1.24 1.21 1.20 1.18 1.11 1.11 -1.00 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 2 1 2 1 2 1 2 2 1 2 1 2 1 1 1 1 2 S S P:y S S S S S P:z S P:z S S S S S S S S S S S S S S S S S S S S S P:x -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -6.661 -4.834 -7.381 -6.661 15.778 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 10.544 -6.661 12.567 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 11.972 1.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 54 1 62 39 24 1 45 111 57 26 57 31 27 38 35 54 108 29 39 16 107 30 24 31 25 26 48 38 52 20 49 10 107 H H C H H H H Cu N H N H H H H H C H H H C H H H H H H H H H H H C 1.761 0.00 203 A 5.75 5.03 4.75 4.49 4.20 3.94 3.85 3.61 3.58 3.39 3.07 2.80 2.47 2.32 2.00 1.98 1.91 1.57 1.56 1.54 1.53 1.39 1.31 1.25 1.24 1.24 -1.16 1.13 1.12 1.08 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 P:y P:y P:y P:y P:y P:y S P:y P:y P:y S P:z S P:y P:z S P:y P:z P:y P:z P:y P:y P:z S P:z S P:z P:z P:y P:y S S -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 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 10.544 11.972 -5.593 -0.001 -5.593 -6.661 -6.661 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 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.00 0.00 0.67 0.00 0.67 1.00 1.00 97 95 98 94 93 96 39 90 91 89 42 104 52 101 100 29 103 88 92 98 88 99 102 43 92 39 98 90 111 87 40 41 C C C C C C H C C C H C H C C H C C C C C C C H C H C C Cu C H H 1.794 0.00 204 A 5.13 5.01 4.79 4.25 4.06 3.92 3.72 3.33 2.94 2.79 2.45 2.39 2.12 2.06 1.96 1.92 1.80 1.77 1.72 1.71 1.66 1.61 1.58 1.58 1.53 1.48 1.25 1.22 -1.21 1.14 1.14 1.13 1.12 1.10 1.09 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 2 2 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 P:x P:x S S S P:y P:x S P:x P:x S S P:z -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 -5.593 10.544 10.544 -6.661 -5.593 -6.661 10.544 10.544 -5.593 -5.593 10.544 -6.661 10.544 11.972 -5.593 -6.661 -5.593 -5.593 -6.661 10.544 11.972 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 1.00 0.67 1.00 0.00 0.00 0.67 0.67 0.00 1.00 0.00 0.00 0.67 1.00 0.67 0.67 1.00 0.00 0.00 27 26 6 38 35 34 37 5 25 28 53 50 26 32 33 75 38 27 10 76 9 34 35 77 79 37 39 33 71 78 24 80 85 42 28 83 H H H H H H H H H H H H H H H C H H H C H H H C C H H H C C H C C H H C 1.879 0.00 205 A 4.59 4.28 3.45 2.96 2.73 2.71 2.69 2.57 2.52 2.30 2.19 2.15 2.08 2.07 1.82 1.81 1.77 1.74 1.72 1.71 -1.64 1.62 1.49 1.30 1.27 1.25 1.21 1.14 1.13 1.10 1.10 1.09 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 S S S P:x P:x S P:x P:x P:x S S P:x S S S P:z P:x P:x P:x S S P:x S S S P:z S P:x S P:x P:y S P:x P:y -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -5.593 -5.593 -5.593 -5.593 10.544 12.567 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 10.544 -5.593 -5.593 10.544 -5.593 -5.593 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.00 0.67 0.67 0.00 0.67 0.67 35 38 23 86 77 37 84 76 85 34 48 75 44 45 38 78 83 82 79 35 110 80 32 17 11 79 9 78 37 65 100 23 81 96 H H H C C H C C C H H C H H H C C C C H C C H H H C H C H C C H C C 1.910 0.00 206 A 7.47 4.65 -4.32 4.29 3.44 2.96 2.80 2.67 2.59 2.56 2.50 2.30 2.30 2.02 1.99 1.80 1.71 1.71 1.69 1.61 1.59 1.56 1.45 1.38 1.32 1.32 1.31 1.28 1.24 1.15 1.09 1.08 1.04 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 S S S S P:x S S S S S S S S P:y S S S S S P:y S S S S S S S S S P:y S S S -6.661 -14.091 12.567 -6.661 -5.593 -6.661 10.544 -14.091 -6.661 -6.661 -6.661 10.544 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -11.559 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -14.091 -6.661 -5.593 -6.661 -6.661 -6.661 1.00 2.00 0.00 1.00 0.67 1.00 0.00 2.00 1.00 1.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.67 1.00 0.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.67 1.00 1.00 1.00 49 62 110 47 62 6 49 61 52 24 14 47 17 62 48 11 7 29 32 117 8 29 35 37 38 34 48 110 26 61 44 27 54 H C C H C H H C H H H H H C H H H H H F H H H H H H H C H C H H H 2.031 0.00 207 A 15.99 8.78 7.41 -5.14 4.78 3.46 3.04 2.79 2.73 2.57 2.48 2.39 2.33 2.31 2.21 -1.88 1.70 1.62 -1.35 1.23 1.12 1.10 1.06 1.05 -1.05 1.02 1 1 3 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 S S S P:y P:y P:x S S S S S S S S S S S S S S P:z S S S P:z P:y -6.661 -6.661 1.324 15.778 -7.381 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -4.834 -6.661 -6.661 12.567 -6.661 -5.593 -6.661 -6.661 -14.091 11.972 -5.593 1.00 1.00 0.00 0.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.67 1.00 1.00 2.00 0.00 0.67 53 52 111 57 57 61 29 46 54 10 12 19 2 5 53 111 47 51 72 8 109 44 42 62 109 107 H H Cu N N C H H H H H H H H H Cu H H C H C H H C C C 2.048 0.00 208 A 4.80 3.83 3.69 3.49 3.26 2.90 2.88 2.57 2.48 2.44 2.33 2.31 2.19 1.96 1.89 1.83 1.76 1.70 1.64 1.58 1.56 -1.50 1.44 1.27 1.26 1.25 1.24 1.22 1.15 1.13 1.12 1.12 1.10 1.10 1.09 1.08 1.02 -1.01 1 1 1 1 1 1 1 1 1 1 1 3 1 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 2 1 2 1 2 1 2 2 S S S P:y S S S S S P:z S S S S S P:x S S S S S P:y S S S S S S S P:y S S S S S S S P:x -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 1.324 -6.661 -6.661 10.544 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 -6.661 -4.834 10.544 -6.661 10.544 -6.661 10.544 -11.559 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 11.972 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.67 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 42 40 34 62 53 37 50 49 36 62 44 111 17 19 34 62 29 45 39 51 41 109 30 111 42 27 40 20 41 117 50 9 36 26 49 14 37 109 H H H C H H H H H C H Cu H H H C H H H H H C H Cu H H H H H F H H H H H H H C 2.136 0.00 209 A 6.29 6.07 4.53 4.11 3.77 3.57 3.10 3.01 -2.88 2.42 2.22 2.19 2.17 2.17 1.94 -1.86 1.84 1.81 1.78 1.65 1.55 1.54 1.54 1.50 1.39 -1.38 1.37 1.33 1.32 1.32 1.28 1.28 1.10 1.10 1.07 1.07 1.05 1.03 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S P:x S S S S S S S S S S S S P:x S S S S P:y S S S P:y S P:x S S P:x S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -5.593 -6.661 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -5.593 10.544 10.544 12.567 10.544 -5.593 -6.661 -14.091 -6.661 -7.381 -6.661 -5.593 -14.091 -6.661 -5.593 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.67 1.00 2.00 1.00 1.00 1.00 0.67 2.00 1.00 0.67 0.00 4 49 51 53 20 28 27 14 110 63 21 25 49 1 47 109 19 54 51 22 28 26 65 19 27 74 47 72 44 110 9 57 2 64 62 12 68 21 H H H H H H H H C C H H H H H C H H H H H H C H H C H C H C H N H C C H C H 2.191 0.00 210 A 7.54 6.98 6.13 5.94 5.11 2.91 2.57 2.51 2.42 2.21 -2.00 1.93 1.90 1.80 1.76 1.64 1.54 1.48 1.44 -1.34 1.33 1.32 1.30 1.30 -1.26 1.18 1.14 -1.14 1.09 -1.06 1.01 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 S S S S S S S S S S P:y S S P:y S S S S S S S S P:z S P:y S S P:y P:y S S -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 10.544 -6.661 11.972 10.544 -6.661 -5.593 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -5.593 -6.661 11.972 10.544 -6.661 11.972 -5.593 12.567 -6.661 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 0.67 0.00 1.00 20 8 16 4 7 61 30 53 16 17 73 20 28 62 12 7 45 47 15 73 1 35 61 25 74 17 38 69 73 74 43 H H H H H C H H H H C H H C H H H H H C H H C H C H H C C C H 2.239 0.00 211 A 6.19 5.67 5.35 4.79 4.58 3.82 3.79 3.44 2.69 2.66 -2.61 2.58 2.31 2.30 2.24 2.20 2.15 2.07 2.04 1.89 1.83 -1.71 1.60 -1.60 1.59 1.54 -1.51 -1.48 1.42 1.25 1.22 1.09 1.03 -1.02 -1.01 1 1 1 1 1 1 3 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 2 1 2 1 2 2 2 2 S S S S S S S S S S S P:z S S S S S S P:z S S S S S P:y P:x P:z P:z S S P:z S S P:y P:z -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 1.324 -6.661 10.544 -6.661 12.567 -5.593 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 12.567 -6.661 12.567 -5.593 -5.593 11.972 11.972 -14.091 10.544 -7.381 10.544 10.544 11.972 15.778 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 0.67 0.67 0.00 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 12 10 11 29 54 14 111 17 11 27 71 72 52 12 5 26 19 22 109 51 10 72 28 73 62 64 109 72 71 17 57 27 33 71 57 H H H H H H Cu H H H C C H H H H H H C H H C H C C C C C C H N H H C N 2.288 0.00 212 A 5.98 4.72 3.64 3.18 2.89 2.74 2.59 2.56 2.42 -2.41 2.40 2.33 2.21 1.93 1.88 1.85 1.81 1.74 1.72 1.67 1.65 1.63 1.57 1.53 1.51 1.36 1.30 1.24 1.21 -1.18 1.08 -1.05 1.05 1.03 1.03 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 2 1 1 1 S S S P:x P:x S P:x P:x P:x S P:x S S S P:x S P:x S S S S S S S P:x S P:x P:x S P:y S S S S P:z -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 12.567 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -14.091 10.544 -6.661 -6.661 -6.661 -5.593 10.544 -5.593 -5.593 10.544 11.972 10.544 12.567 -6.661 -6.661 -5.593 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 2.00 0.00 1.00 1.00 1.00 0.67 0.00 0.67 0.67 0.00 0.00 0.00 0.00 1.00 1.00 0.67 14 20 25 85 81 24 86 83 70 72 84 28 6 3 66 11 82 9 17 72 14 8 21 12 67 20 65 68 25 74 11 71 31 32 62 H H H C C H C C C C C H H H C H C H H C H H H H C H C C H C H C H H C 2.359 0.00 213 A 3.43 3.30 2.93 2.77 2.73 2.67 2.61 2.57 2.28 2.21 2.09 2.03 2.00 1.89 1.80 1.70 1.61 1.59 1.57 1.56 1.52 1.48 1.45 1.44 1.34 1.34 1.28 1.28 1.27 1.23 1.18 1.15 1.10 1.06 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S P:y S P:y P:y S P:y S P:y S P:z P:y S S S P:y S S S P:z P:y P:z S S S S S P:y P:z P:z S P:x P:y S S S P:y -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 10.544 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 12.567 -14.091 -5.593 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.00 2.00 0.67 3 45 89 42 90 91 25 87 32 88 38 61 92 44 5 35 101 11 50 13 102 103 104 3 31 40 26 20 99 100 87 21 61 107 37 105 105 61 H H C H C C H C H C H C C H H H C H H H C C C H H H H H C C C H C C H C C C 2.424 0.00 214 A 8.82 6.36 5.50 4.85 3.84 3.63 3.48 2.94 2.43 2.03 2.03 2.01 -1.99 1.96 1.85 -1.85 1.75 1.72 1.69 1.49 -1.41 1.41 1.41 1.30 -1.27 1.26 1.22 1.19 1.19 1.17 -1.09 1.06 1 1 2 3 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 S S P:y S S S S S S S S S S S S P:x S P:z P:y S S P:y S S S S S S S P:y P:z S -6.661 -6.661 -0.001 1.324 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 11.972 -6.661 -5.593 -5.593 -6.661 12.567 -7.381 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -14.091 -5.593 11.972 10.544 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.67 0.67 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 0.67 0.00 0.00 36 34 111 111 53 36 38 17 20 43 48 41 90 34 13 90 6 62 74 12 88 57 30 54 110 18 22 44 90 91 88 38 H H Cu Cu H H H H H H H H C H H C H C C H C N H H C H H H C C C H 2.500 0.00 215 A 15.53 9.08 7.64 6.30 6.22 4.01 3.99 -3.55 -3.17 3.14 2.64 2.51 2.50 2.34 2.28 2.21 2.07 2.07 2.00 -1.97 1.83 -1.45 1.45 -1.42 1.31 -1.29 1.21 1.13 1.13 1.05 -1.04 1.02 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 2 2 1 S S S S S S S S P:y S S S S S S P:y S S S S S S S S S P:x P:z P:x P:y S P:y P:x -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 11.972 -14.091 -6.661 10.544 10.544 -6.661 -14.091 -5.593 -6.661 -6.661 10.544 12.567 -6.661 12.567 -14.091 12.567 -6.661 11.972 -5.593 -5.593 -5.593 10.544 11.972 -5.593 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 2.00 1.00 0.00 0.00 1.00 2.00 0.67 1.00 1.00 0.00 0.00 1.00 0.00 2.00 0.00 1.00 0.00 0.67 0.67 0.67 0.00 0.00 0.67 3 26 25 3 36 38 21 86 86 61 34 36 26 22 86 61 11 43 25 83 16 82 83 90 12 90 62 62 81 38 83 82 H H H H H H H C C C H H H H C C H H H C H C C C H C C C C H C C