AMS 2021.101 r94406 2021-05-14 2023-10-24T11:29:26.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 933.351790 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 2784.86399173 7590.58053879 Tetrahydrofuran DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H 0.51308472872545 4.1374838164616 2.6550941266384 adf.R=1.30 H 1.64068467643827 3.44205213695332 3.84188314720317 adf.R=1.30 N 1.86972203727565 4.27586702789623 6.59754397740041 adf.R=1.83 C 2.94139872986459 4.93842304085569 6.97615440940243 adf.R=2.00 C 4.2172303809804 4.37207328131743 7.17741122959008 adf.R=2.00 C 4.60574266254672 3.03679130963491 7.014152032794 adf.R=2.00 N 3.80782327694207 2.02832204078106 6.6720405621977 adf.R=1.83 Cu 1.9883180109297 2.30794708819081 6.26554103036536 adf.R=1.883 C 2.92246587100074 6.46084234662308 7.19422222225558 adf.R=2.00 F 1.68162941042851 6.99162571875797 7.28786856236901 adf.R=1.72 C 6.09562283913822 2.73993480685868 7.23288695168406 adf.R=2.00 H 6.62554288030799 -11.38027813907321 4.31386599317268 adf.R=1.30 F 3.55812595250367 7.09945906323571 6.15995294640202 adf.R=1.72 F 3.5892193464863 6.80701168411076 8.336733429032311 adf.R=1.72 H 4.99420711102449 5.06508202424238 7.4814094128867 adf.R=1.30 F 6.68693016824019 2.30924290891246 6.08165471824976 adf.R=1.72 F 6.28563645589752 1.7698372113941 8.17213417876831 adf.R=1.72 F 6.80511219722395 3.82721116590851 7.65040191646264 adf.R=1.72 C 4.26231997023044 0.70200819529158 6.39432192429523 adf.R=2.00 C 4.59471114091412 0.37224803064008 5.0684091874078 adf.R=2.00 C 4.22160646351332 -0.28159140596582 7.40126518536918 adf.R=2.00 C 4.89099173610012 -0.95307240470521 4.75610360830372 adf.R=2.00 C 4.5340550705094 1.41903660367408 3.98140650679168 adf.R=2.00 C 4.52726903124103 -1.59700198769026 7.04827090364338 adf.R=2.00 C 3.77919298529937 0.09669656880432 8.80251330185374 adf.R=2.00 C 4.86829430985019 -1.95618383531108 5.73167244452961 adf.R=2.00 H 5.16791004465028 -1.21233487414706 3.7328016113716 adf.R=1.30 C 5.81005103117221 1.43521488999242 3.13602213954549 adf.R=2.00 H 4.44160378818873 2.4062760825972 4.45932382115004 adf.R=1.30 C 3.25320883586866 1.18460758482391 3.16456056415003 adf.R=2.00 H 4.47385838200372 -2.37574763068081 7.80979832804633 adf.R=1.30 H 3.96038181999854 1.17645172801461 8.91984040360529 adf.R=1.30 C 4.57383474059583 -0.62209491363262 9.89879175972861 adf.R=2.00 C 2.26401607437628 -0.12376063863517 8.955218154268691 adf.R=2.00 C 5.2105010723206 -3.35360236312688 5.39330164474374 adf.R=2.00 H 5.81242400359086 2.30067850974755 2.46076617390381 adf.R=1.30 H 5.89962175981738 0.52738565888626 2.52308109194818 adf.R=1.30 H 6.69890663680762 1.49662236594721 3.77857985140482 adf.R=1.30 H 3.0831215775383 1.99916409423939 2.45044974538437 adf.R=1.30 H 2.37704669281337 1.12881377394733 3.83050392614553 adf.R=1.30 H 3.31022782326363 0.23384587816858 2.61258343169453 adf.R=1.30 H 4.36266572282584 -1.7026659980163 9.916084477307891 adf.R=1.30 H 4.30550623108765 -0.2152163253351 10.88607968934438 adf.R=1.30 H 5.65531758386282 -0.48495218391585 9.746899507266111 adf.R=1.30 H 1.70794205444613 0.42973694002119 8.180239360145819 adf.R=1.30 H 1.91808871973915 0.2276340410561 9.9401296575484 adf.R=1.30 H 2.01633206679443 -1.19269458763454 8.85329850328287 adf.R=1.30 C 5.97829731125619 -4.1204691015013 6.28610254524318 adf.R=2.00 C 4.79285890471625 -3.96622339427501 4.19539929229158 adf.R=2.00 C 6.26199596760974 -5.45432952639397 6.02630653094168 adf.R=2.00 H 6.37737951041535 -3.6547462658379 7.18883067941544 adf.R=1.30 C 5.07758718546938 -5.30671407323243 3.93378013211089 adf.R=2.00 H 4.19393831435103 -3.40183609659838 3.47734762224522 adf.R=1.30 C 5.78975862509299 -6.08627618021777 4.86279681728681 adf.R=2.00 H 6.87816594710217 -6.01390503858007 6.73197116576724 adf.R=1.30 H 4.69452949844631 -5.76610525284472 3.01958162412597 adf.R=1.30 C 6.01079152847438 -7.53626236491323 4.68130195660943 adf.R=2.00 C 5.91135533067523 -8.39470219884355 5.7927125481154 adf.R=2.00 C 6.32543307314261 -8.09709300541337 3.43267063806319 adf.R=2.00 C 6.13059101063859 -9.76481901942422 5.66623259630963 adf.R=2.00 H 5.63762241224373 -7.98411345124764 6.76580318845678 adf.R=1.30 C 6.54126936408693 -9.46999762087122 3.30938016594722 adf.R=2.00 H 6.43290145403016 -7.44858819346583 2.56320177403532 adf.R=1.30 C 6.44891148295222 -10.309014281553 4.42042036064923 adf.R=2.00 H 6.04836925959421 -10.40939925417833 6.54363073381362 adf.R=1.30 H 6.80323537426885 -9.89514636006289 2.34497247298069 adf.R=1.30 C -0.72438728027081 1.91076281882598 5.20135655747114 adf.R=2.00 C -2.04775776624044 2.10668928724032 4.67490900071748 adf.R=2.00 H -2.38937398985355 3.1167178775896 4.94429262009585 adf.R=1.30 H -2.74199187736899 1.36709701685821 5.09918811704753 adf.R=1.30 H -2.03759170960943 2.00473872172514 3.58043724911745 adf.R=1.30 C -7.72597942034662 6.35121230219096 4.71021405248169 adf.R=2.00 C -8.641807399140379 6.07703916716424 5.74359223966876 adf.R=2.00 C -10.00867076203676 6.2834955845425 5.56673195415831 adf.R=2.00 C -10.4915463103605 6.7643398309399 4.34779301636778 adf.R=2.00 C -9.594601402173099 7.0351902896538 3.31363068538671 adf.R=2.00 C -8.22591315252547 6.83137620365378 3.48763340541209 adf.R=2.00 H -8.28129329371307 5.67877402002875 6.69333455051799 adf.R=1.30 H -10.69891824699515 6.06557504292718 6.38433351370803 adf.R=1.30 H -11.56026229936803 6.92983720139317 4.20411230286164 adf.R=1.30 H -9.9690177406014 7.42994939142319 2.37259686154698 adf.R=1.30 H -7.53504980597909 7.0800863209377 2.68133801880053 adf.R=1.30 H -5.82499282484189 5.42145530597114 2.94362083274092 adf.R=1.30 C -6.27899663437556 6.14937896461588 4.93474654474067 adf.R=2.00 C -5.71933650933239 6.4268374415618 6.19492068345376 adf.R=2.00 C -4.37535537469663 6.19315574640208 6.45407845780724 adf.R=2.00 C -3.52183000573756 5.67965692416867 5.46239357494129 adf.R=2.00 C -4.07087733204905 5.43967143781175 4.18733416014733 adf.R=2.00 C -5.42249338793783 5.66608989040545 3.92905776568887 adf.R=2.00 H -6.34169307054982 6.85890618867915 6.98030202901829 adf.R=1.30 H -3.97018520669531 6.44105484160492 7.43667224297897 adf.R=1.30 H -2.53541552714106 4.57050361217113 7.72913090386011 adf.R=1.30 H -3.44348068692939 5.03290274162748 3.39084686558453 adf.R=1.30 C -2.10809674298165 5.38976829187202 5.77823948140801 adf.R=2.00 C -1.09146503922594 5.64906195928706 4.84883332145819 adf.R=2.00 C 0.2461590407844 5.36283111078359 5.12025576372727 adf.R=2.00 C 0.5727918825921 4.78586760175024 6.36488218391321 adf.R=2.00 C -0.42980784954426 4.49084698044438 7.3143078047612 adf.R=2.00 C -1.75087848345457 4.81583194484692 7.01140961011961 adf.R=2.00 H -1.35730319476369 6.10579806027613 3.89508001501145 adf.R=1.30 C 1.32083851816728 5.58597047485287 4.07570760388464 adf.R=2.00 N 0.34765796341662 1.77324817952567 5.63326113350929 adf.R=1.83 C -0.04119851345182 3.84538167392613 8.6323177965041 adf.R=2.00 C 1.44535405638292 4.32099057963363 3.21267382891846 adf.R=2.00 H 2.28266519084385 5.71476371653798 4.59357805466708 adf.R=1.30 C 1.0928146324817 6.84870757620288 3.2395726615003 adf.R=2.00 H 0.94415752357062 3.37191804309481 8.482043620081789 adf.R=1.30 C -1.00034846166196 2.73766673644884 9.077119338221941 adf.R=2.00 C 0.14663456017492 4.92410906749688 9.71279406829535 adf.R=2.00 H 0.87293323338925 5.68196743154883 9.383118547395229 adf.R=1.30 H 0.51069991964953 4.47608850667126 10.65078701457364 adf.R=1.30 H -0.80843631836431 5.4353532737025 9.915088196050689 adf.R=1.30 H -1.9940688739853 3.13092884431541 9.34225762559106 adf.R=1.30 H -0.59433740006652 2.23017356711124 9.96605017074771 adf.R=1.30 H -1.1209596252451 1.98932580013552 8.278921229346119 adf.R=1.30 H 1.96196588219271 7.03495211151176 2.59210093001448 adf.R=1.30 H 0.94797608518806 7.72635282182082 3.88795984865326 adf.R=1.30 H 0.21125026130102 6.75646010930286 2.58805784039312 adf.R=1.30 H 2.27394370598248 4.41587534427337 2.49608596664083 adf.R=1.30 End BondOrders 3 4 1.5 4 5 1.5 4 9 1.0 5 6 1.5 5 15 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1.0 101 104 1.0 101 105 1.0 101 106 1.0 102 67 3.0 103 107 1.0 103 108 1.0 103 109 1.0 104 1 1.0 104 2 1.0 104 119 1.0 106 116 1.0 106 117 1.0 106 118 1.0 108 113 1.0 108 114 1.0 108 115 1.0 109 110 1.0 109 111 1.0 109 112 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=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 933.351790 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C C C C C C C C C C C C C C C C C C C C C C C C -20.622 2.00 20 A 12.55 10.77 6.79 6.34 6.32 4.50 4.45 4.17 3.51 3.08 2.36 2.26 2.25 2.08 2.07 2.06 2.05 2.04 2.03 1.78 1.40 1.37 1.29 1.29 1.22 1.22 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S P:x S S S 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 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 59 101 70 58 95 60 98 104 80 106 63 75 102 68 100 96 92 66 56 55 55 107 91 93 79 78 86 61 C C C C C C C C C C C C C C C C C C N N N C C C C C C C -20.603 2.00 21 A 20.32 19.80 15.09 14.60 5.40 5.34 5.31 4.75 4.63 4.49 -2.56 1.03 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S P:z S S -14.091 -14.091 -14.091 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C C C H H C C H H H H C -19.108 2.00 30 A 13.66 13.63 12.41 12.39 10.29 10.28 8.50 8.49 2.29 2.28 1.77 1.76 -1.69 1.38 -1.38 1.38 -1.36 1.28 1.27 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 S S S S S S S S P:z P:z S S P:z S P:z S P:z S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 11.972 -6.661 11.972 -6.661 11.972 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 79 78 76 77 82 83 85 84 80 81 24 23 80 25 75 26 81 21 22 86 C C C C C C C C C C H H C H C H C H H C -18.974 2.00 31 A 16.00 15.84 15.84 15.69 8.05 8.04 6.58 6.48 1.91 1.89 -1.79 -1.44 1.37 1.35 1 1 1 1 1 1 1 1 1 1 2 2 1 1 S S S S S S S S S S P:z P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 11.972 11.972 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 0.00 1.00 1.00 93 91 90 94 99 97 96 100 35 33 92 89 32 36 C C C C C C C C H H C C H H -18.922 2.00 32 A 13.83 13.79 13.40 13.36 10.22 10.22 8.81 8.77 1.66 1.65 -1.52 1.14 1.14 -1.14 1.11 1.10 -1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 S S S S S S S S S S 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 -6.661 -6.661 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 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 84 85 83 82 77 76 79 78 27 28 86 21 22 81 26 25 75 C C C C C C C C H H C H H C H H C -18.804 2.00 33 A 7.19 6.94 4.34 3.80 3.76 3.38 3.18 2.68 2.64 2.57 2.36 2.33 2.30 2.26 2.23 2.14 2.06 2.04 1.74 1.64 1.61 1.35 1.31 1.22 1.19 1.16 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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C C C -18.303 2.00 35 A 19.01 18.86 10.02 10.01 5.53 5.50 4.17 4.15 3.70 3.61 -1.82 1.77 1.06 1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S P:z P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00 106 102 105 103 111 109 112 110 108 107 101 101 49 54 C C C C C C C C C C C C H H -18.241 2.00 36 A 19.07 19.01 10.51 10.45 5.24 5.24 4.28 4.18 3.54 3.45 -1.82 1.65 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S S P:z P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 66 68 65 64 72 74 73 71 69 67 70 70 C C C C C C C C C C C C -18.192 2.00 37 A 12.04 10.22 5.96 3.70 3.26 3.13 3.03 2.81 2.48 2.47 2.45 2.39 2.27 2.23 2.23 2.12 2.11 2.08 1.97 1.72 1.41 1.40 1.30 1.20 1.14 1.11 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:x P:z P:y P:z P:z S S P:y P:z P:x P:y P:x S S S P:y S P:x P:x P:x S P:y S S S -14.091 -14.091 -14.091 -11.559 -11.559 -5.593 -11.559 -11.559 -30.323 -30.323 -11.559 -11.559 -5.593 -11.559 -11.559 -30.323 -30.323 -30.323 -11.559 -30.323 -11.559 -7.381 -11.559 -14.091 -7.381 -14.091 -14.091 -14.091 2.00 2.00 2.00 1.67 1.67 0.67 1.67 1.67 2.00 2.00 1.67 1.67 0.67 1.67 1.67 2.00 2.00 2.00 1.67 2.00 1.67 1.00 1.67 2.00 1.00 2.00 2.00 2.00 61 62 59 116 115 58 114 117 115 114 119 118 60 118 114 118 117 116 115 119 117 55 119 98 56 92 95 104 C C C F F C F F F F F F C F F F F F F F F N F C N C C C -17.973 2.00 38 A 6.19 4.87 4.56 4.07 3.75 3.31 3.14 2.51 2.32 2.20 2.11 2.09 2.01 1.94 1.83 1.83 1.83 1.77 1.75 1.56 1.53 1.44 1.44 1.32 1.27 1.27 1.26 1.24 1.23 1.19 1.16 1.12 1.09 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 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S P:x S S S S P:z P:y P:y S S S S S P:z S S P:y P:x S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 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2.42 2.25 2.20 2.20 2.18 1.91 1.64 1.52 1.28 -1.12 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 P:x S S S S S S S S S P:y -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 112 111 73 74 108 45 50 46 69 49 47 17 48 18 19 16 15 20 108 C C C C C H H H C H H H H H H H H H C -17.012 2.00 42 A 18.38 16.24 12.38 10.57 4.90 3.16 2.88 2.23 2.12 2.06 1.96 1.88 1.79 1.54 1.54 1.30 1.28 -1.22 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S P:x P:y S S S S S S S S S S S P:x S -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 -6.661 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 72 71 109 110 67 107 11 14 74 9 10 52 13 1 12 51 53 67 54 C C C C C C H H C H H H H H H H H C H -17.004 2.00 43 A 17.73 17.56 11.73 11.36 3.60 3.11 2.65 2.31 2.19 2.13 2.00 1.93 1.83 1.68 1.49 1.43 1.42 1.41 1.37 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:y S S S S S S S S S S S P:z -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 2.00 2.00 2.00 2.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 73 74 111 112 69 17 108 16 15 20 45 18 71 110 48 46 19 47 69 C C C C C H C H H H H H C C H H H H C -16.744 2.00 44 A 6.14 5.90 3.78 3.53 3.29 3.24 2.55 2.49 2.16 2.14 1.91 1.89 1.88 1.83 1.76 1.73 1.70 1.64 1.51 1.50 1.46 1.42 1.33 1.31 1.30 1.29 1.18 1.15 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:x P:y P:x S P:z P:z P:y S S P:y P:x P:y P:x S S S S P:y S S S S S S P:x P:x -14.091 -14.091 -11.559 -11.559 -11.559 -11.559 -7.381 -14.091 -11.559 -11.559 -5.593 -14.091 -14.091 -7.381 -5.593 -11.559 -11.559 -14.091 -14.091 -14.091 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111 96 109 95 107 97 99 105 40 42 103 110 108 112 107 108 89 102 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 -16.101 2.00 47 A 6.78 6.50 6.31 5.45 5.40 4.73 4.33 3.97 3.93 3.38 3.20 2.63 2.59 2.40 2.29 2.09 2.05 2.00 1.98 1.41 1.39 1.35 1.26 1.18 1.15 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S P:z P:z S S S S P:z P:z S S P:y S S P:y S P:z S P:z S S P:z -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -7.381 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 1.00 1.00 0.67 2.00 0.67 2.00 0.67 2.00 2.00 1.00 66 68 70 64 65 63 75 72 74 78 79 80 67 77 76 65 5 7 64 67 69 69 81 71 73 56 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 N -16.044 2.00 48 A 4.43 4.01 3.09 3.01 2.72 2.08 2.02 1.97 1.92 1.91 1.89 1.76 1.70 1.69 1.64 1.61 1.56 1.47 1.43 1.42 1.38 1.36 1.18 1.17 1.16 1.16 1.14 1.13 1.11 1.10 1.08 1.07 1.06 1.05 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 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:z S P:y P:x S P:z S S S P:x S S S S S P:y P:y S S S P:y S S S P:y S S S S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -11.559 -14.091 -5.593 -5.593 -14.091 -11.559 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -18.911 -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -18.911 -6.661 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 1.67 2.00 0.67 0.67 2.00 1.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 1.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 1.00 0.67 75 86 98 80 92 63 117 81 61 62 95 115 68 83 82 60 79 66 78 89 58 85 81 56 60 104 119 94 100 90 70 96 106 55 3 76 C C C C C C F C C C C F C C C C C C C C C C C N C C F C C C C C C N H C -15.742 2.00 49 A 7.17 6.76 6.69 5.76 5.13 5.07 4.50 4.41 3.69 3.25 3.25 2.68 2.54 1.98 1.80 1.72 1.70 1.68 1.60 1.60 1.56 1.53 1.47 1.42 1.29 1.10 1.07 1.06 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S S S S P:z S S S S P:x P:z P:x S S P:x P:x S S P:z P:x P:x S 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 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -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 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 2.00 2.00 1.00 2.00 2.00 89 93 91 95 99 97 90 94 92 106 102 96 100 90 104 94 35 33 96 100 32 36 98 105 103 111 109 38 105 103 C C C C C C C C C C C C C C C C H H C C H H C C C C C H C C -15.690 2.00 50 A 7.41 7.05 7.00 5.72 5.00 4.98 4.79 4.72 3.86 3.11 3.11 2.50 2.46 2.06 1.79 1.77 1.66 1.64 1.62 1.61 1.59 1.45 1.44 1.34 1.24 1.23 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S S S S P:z S S S S P:y S S P:y S S P:z P:y P:z P:y P:y P:y 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 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 2.00 81 84 85 80 77 76 83 82 86 68 66 79 78 82 27 28 83 26 25 63 78 75 79 65 64 72 74 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 -15.580 2.00 51 A 9.89 9.46 9.07 8.11 5.10 4.61 4.26 3.29 2.69 2.60 2.39 2.37 2.07 2.00 1.75 1.73 1.60 1.57 1.56 1.46 1.32 1.32 1.13 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y S P:x P:x P:y P:y P:x P:z P:y P:z P:x P:x S P:x P:y S S S S S P:y -11.559 -11.559 -5.593 -5.593 -5.593 -14.091 -5.593 -11.559 -5.593 -11.559 -7.381 -11.559 -7.381 -11.559 -5.593 -11.559 -14.091 -11.559 -11.559 -14.091 -30.323 -30.323 -18.911 -18.911 -11.559 1.67 1.67 0.67 0.67 0.67 2.00 0.67 1.67 0.67 1.67 1.00 1.67 1.00 1.67 0.67 1.67 2.00 1.67 1.67 2.00 2.00 2.00 2.00 2.00 1.67 116 119 62 61 58 59 60 118 60 114 56 117 55 115 58 117 60 114 115 58 116 119 56 55 118 F F C C C C C F C F N F N F C F C F F C F F N N F -15.483 2.00 52 A 4.11 3.43 3.42 3.33 2.84 2.25 2.13 2.09 2.07 1.93 1.91 1.88 1.63 1.59 1.41 1.40 1.35 1.33 1.30 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 P:x S S S P:y P:y S S S S P:y S P:x S P:z S S S P:x S P:z S S S -7.381 -14.091 -14.091 -14.091 -5.593 -7.381 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -11.559 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 1.00 2.00 2.00 2.00 0.67 1.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 55 89 92 101 58 56 104 105 103 86 61 81 60 70 115 98 96 100 93 65 106 64 94 112 N C C C C N C C C C C C C C F C C C C C C C C C -15.307 2.00 53 A 3.72 3.62 3.53 3.24 2.95 2.02 1.88 1.82 1.80 1.79 1.74 1.56 1.54 1.51 1.49 1.42 1.39 1.37 1.34 1.27 1.11 1.10 1.09 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S S P:x S S S P:z S P:x P:x S P:z P:y P:z P:z S P:z P:y S S P:y P:y P:z -7.381 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -11.559 -14.091 -11.559 -7.381 -14.091 -11.559 -5.593 -11.559 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -11.559 1.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 1.67 2.00 1.67 1.00 2.00 1.67 0.67 1.67 0.67 2.00 0.67 0.67 2.00 2.00 0.67 0.67 1.67 56 70 63 81 86 60 104 65 64 117 101 119 55 89 115 62 118 64 92 68 85 71 73 61 66 114 N C C C C C C C C F C F N C F C F C C C C C C C C F -15.121 2.00 54 A 7.60 7.47 6.58 6.56 6.48 6.39 5.32 4.99 4.79 4.41 3.11 2.06 2.00 1.92 1.82 1.79 1.78 1.74 1.71 1.66 1.60 1.57 1.48 1.43 1.43 1.18 1.07 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:z S S P:z P:z S S P:x S S P:x P:x P:x P:z S P:y S S S P:y P:y P:x P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 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119 116 117 61 115 118 114 F F C F C F F F F F F F C F F F F C F F F -15.068 2.00 56 A 7.25 7.20 6.81 6.76 6.15 6.08 5.29 5.25 5.05 4.69 2.77 1.95 1.94 1.92 1.88 1.74 1.73 1.71 1.69 1.62 1.60 1.60 1.56 1.55 1.54 1.20 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 S S S S S S S S P:z P:z P:z S P:z S P:y P:y S S P:y S S P:x S P:y S P:x P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 83 82 78 79 84 85 76 77 86 75 81 27 80 28 85 76 26 25 77 21 22 80 23 84 24 75 81 C C C C C C C C C C C H C H C C H H C H H C H C H C C -15.032 2.00 57 A 19.02 14.58 11.59 9.18 8.21 8.11 7.24 3.33 3.19 2.75 2.60 1.11 1.08 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:z P:z P:y P:x P:z P:z S S P:y P:z P:z P:y -11.559 -5.593 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1.67 1.67 0.67 1.67 1.67 1.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 1.67 118 119 116 62 114 115 61 117 116 119 108 107 110 112 105 111 109 103 104 119 F F F C F F C F F F C C C C C C C C C F -14.891 2.00 60 A 4.73 3.78 2.75 2.72 2.59 2.48 2.47 2.46 2.41 2.22 2.12 2.01 2.00 1.98 1.96 1.88 1.79 1.67 1.61 1.61 1.51 1.50 1.49 1.48 1.48 1.43 1.42 1.35 1.28 1.25 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z P:z S P:x P:y P:z P:z S S S S P:x P:x P:z P:y S S P:z S P:z P:x P:y P:x S S S -14.091 -14.091 -14.091 -14.091 -11.559 -5.593 -11.559 -14.091 -11.559 -5.593 -11.559 -11.559 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -11.559 -14.091 -14.091 -5.593 -14.091 -5.593 -11.559 -11.559 -5.593 -14.091 -14.091 -6.661 2.00 2.00 2.00 2.00 1.67 0.67 1.67 2.00 1.67 0.67 1.67 1.67 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.67 2.00 2.00 0.67 2.00 0.67 1.67 1.67 0.67 2.00 2.00 1.00 89 92 107 108 118 94 114 95 119 62 117 115 91 97 93 99 61 90 91 116 111 98 90 109 96 116 119 93 110 112 34 C C C C F C F C F C F F C C C C C C C F C C C C C F F C C C H -14.854 2.00 61 A 5.24 4.42 4.41 4.16 2.71 2.63 2.41 2.37 2.20 2.20 2.17 2.15 2.09 2.07 1.86 1.76 1.65 1.63 1.49 1.46 1.44 1.44 1.22 1.14 1.12 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 S S S S S S S S S P:y P:z P:z P:z P:y P:z P:z S P:y P:y S S S -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 1.00 1.00 81 67 69 86 83 80 74 72 85 84 71 73 76 77 82 84 82 65 85 78 67 75 64 70 3 28 27 C C C C C C C C C C C C C C C C C C C C C C C C H H H -14.538 2.00 62 A 4.17 3.94 3.53 3.33 3.31 3.13 3.12 3.03 2.97 2.60 2.13 2.00 1.87 1.80 1.74 1.64 1.56 1.44 1.38 1.33 1.24 1.16 1.14 1.08 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x P:z P:x S P:z S S P:z S S S P:x S S P:z S S S P:x S S S S P:x P:x -5.593 -14.091 -7.381 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 0.67 2.00 1.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 1.00 1.00 0.67 1.00 1.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 99 98 55 96 104 95 97 108 107 100 101 100 96 98 37 38 105 39 41 59 103 111 109 112 110 102 106 C C N C C C C C C C C C C C H H C H H C C C C C C C C -14.475 2.00 63 A 4.31 4.27 3.67 3.55 3.55 3.39 3.24 2.74 2.74 2.72 2.32 2.10 2.09 1.78 1.76 1.71 1.43 1.39 1.32 1.23 1.17 1.13 1.08 1.05 1.03 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 S P:z P:y P:z S P:y P:z P:z S S S S S S S P:y S S P:z P:y P:x P:x P:y P:z S S P:x S S -14.091 -5.593 -7.381 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 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2.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.67 55 104 40 42 106 102 106 102 101 103 4 105 59 107 56 104 108 105 59 55 58 58 68 70 66 63 64 7 5 68 N C H H C C C C C C H C C C N C C C C N C C C C C C C H H C -13.744 2.00 65 A 6.55 4.23 3.41 3.33 3.23 3.16 3.13 2.82 2.80 2.80 2.67 2.47 1.93 1.83 1.80 1.68 1.54 1.52 1.48 1.44 1.41 1.33 1.27 1.20 1.19 1.19 1.18 1.07 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S S S P:x P:z P:z P:z S P:x S P:y P:y P:x P:y P:z P:x P:y P:y P:x P:y S P:x S P:y P:z S S -7.381 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -7.381 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -11.559 -6.661 -11.559 -11.559 -14.091 -14.091 1.00 0.67 1.00 1.00 2.00 2.00 0.67 0.67 0.67 0.67 2.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.00 1.67 1.00 1.67 1.67 2.00 2.00 56 63 7 5 68 66 60 68 64 66 70 55 60 58 65 62 61 65 104 59 67 118 69 40 119 42 114 115 106 102 N C H H C C C C C C C N C C C C C C C C C F C H F H F F C C -13.611 2.00 66 A 10.42 6.99 6.59 5.25 4.52 3.85 3.28 2.75 2.62 2.56 2.42 2.15 2.02 1.96 1.96 1.96 1.85 1.83 1.66 1.60 1.56 1.46 1.41 1.34 1.10 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 2 1 S P:x S P:x P:x P:x P:z P:z S P:z S S P:x S P:z P:z S S S S S P:z S P:z P:x S P:z -14.091 -5.593 -18.911 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -4.834 -5.593 2.00 0.67 2.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 2.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 87 88 57 57 89 95 90 93 31 94 29 88 92 30 100 91 33 35 41 36 32 97 39 96 91 113 99 C C N N C C C C H C H C C H C C H H H H H C H C C Cu C -13.578 2.00 67 A 6.01 5.11 4.01 3.88 3.50 2.91 2.47 2.46 2.18 1.98 1.93 1.87 1.85 1.61 1.47 1.40 1.37 1.37 1.36 1.35 1.33 1.30 1.28 1.21 1.20 1.17 1.15 1.14 1.12 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 1 1 1 1 1 1 1 1 1 S S S P:x P:x P:x S P:x P:z P:z S S P:z P:z P:x P:z P:z P:x S S P:z S S S P:z S P:x S S S S S -14.091 -14.091 -18.911 -5.593 -7.381 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -5.593 -14.091 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -14.091 -6.661 2.00 2.00 2.00 0.67 1.00 0.67 2.00 0.67 0.67 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 2.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 2.00 1.00 87 108 57 88 57 89 105 95 90 101 107 44 93 94 108 91 104 92 35 103 100 88 31 32 96 30 106 29 39 33 111 42 C C N C N C C C C C C H C C C C C C H C C C H H C H C H H H C H -13.568 2.00 68 A 6.33 6.19 4.22 4.15 3.90 3.31 3.18 2.52 2.37 2.26 2.21 2.18 1.97 1.67 1.38 1.32 1.29 1.27 1.26 1.15 1.09 1.08 1.07 1.06 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:x S P:x S S P:x P:z P:x S P:z P:x S S S S S S P:z S S P:y S P:x S -14.091 -14.091 -18.911 -5.593 -14.091 -7.381 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -6.661 -14.091 -14.091 -6.661 -6.661 -5.593 -6.661 -14.091 -5.593 -6.661 -5.593 -14.091 2.00 2.00 2.00 0.67 2.00 1.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 2.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 2.00 0.67 1.00 0.67 2.00 107 87 57 88 108 57 103 105 106 101 102 43 104 107 88 30 110 109 29 44 105 31 112 110 40 95 106 C C N C C N C C C C C H C C C H C C H H C H C C H C C -13.535 2.00 69 A 8.08 7.15 6.12 5.26 4.70 4.10 3.72 3.68 3.48 3.47 3.12 3.11 2.72 2.68 2.61 2.56 2.37 2.02 1.74 1.69 1.59 1.57 1.28 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:y P:z P:z S S S S P:z P:z S S P:y P:y P:z S S S P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 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4.54 3.35 2.26 2.25 2.12 2.10 1.93 1.73 1.73 1.73 1.62 1.46 1.18 1.18 1.17 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:y P:x P:x P:x P:x P:z P:z P:z S S P:z S P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -7.381 -5.593 -11.559 -11.559 -14.091 -6.661 -5.593 -14.091 -5.593 -11.559 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 1.00 0.67 1.67 1.67 2.00 1.00 0.67 2.00 0.67 1.67 60 58 59 59 101 114 98 92 118 56 102 117 115 58 34 106 60 70 115 C C C C C F C C F N C F F C H C C C F -12.756 2.00 72 A 4.50 4.15 3.32 3.30 3.27 3.07 2.48 2.32 1.66 1.27 1.20 1.20 1.20 1.10 1.10 1.09 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:y S S P:z P:z P:y P:z P:z P:y P:z P:x P:y P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 70 101 75 92 98 86 34 3 66 68 59 85 93 67 102 94 84 83 91 C C C C C C H H C C C C C C C C C C C -12.684 2.00 73 A 9.25 5.86 5.48 4.93 4.89 4.10 3.57 3.49 2.34 2.22 2.09 1.64 1.61 1.50 1.47 1.27 1.18 1.13 1.11 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 P:z P:z P:x P:z P:z P:x P:x P:x P:z P:z P:x P:x P:z P:z P:z P:z P:x P:z P:z P:x P:z P:y -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 104 101 105 103 55 108 102 107 106 105 103 106 63 58 98 95 100 112 70 96 56 69 C C C C N C C C C C C C C C C C C C C C N C -12.628 2.00 74 A 5.05 4.67 3.45 3.27 2.95 2.87 2.79 2.74 2.44 2.07 1.79 1.53 1.52 1.52 1.45 1.36 1.20 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:y P:x P:x P:y S P:x P:x P:y P:x P:x S P:y P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 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1 2 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S S P:x P:x P:y P:y S D:x2-y2 P:z P:z S D:xz D:z2 P:y -7.381 -5.593 -5.593 -6.661 -18.911 -4.834 -7.381 11.972 -5.593 -7.381 -6.661 -5.278 -7.381 -5.593 -14.091 -5.278 -5.278 -7.381 1.00 0.67 0.67 1.00 2.00 1.00 1.00 0.00 0.67 1.00 1.00 2.00 1.00 0.67 2.00 2.00 2.00 1.00 57 88 87 30 57 113 56 87 87 55 31 113 57 88 87 113 113 57 N C C H N Cu N C C N H Cu N C C Cu Cu N -12.060 2.00 77 A 6.66 4.45 4.21 4.09 3.83 3.81 3.65 3.40 3.22 3.21 3.07 2.93 2.80 2.62 2.55 2.50 2.42 2.27 2.27 1.98 1.91 1.84 1.69 1.46 1.39 1.37 1.35 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:x S S S S S P:x S P:x S S S P:x S S S S P:x P:x P:x S S -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 1.00 1.00 1.00 1.00 1.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 2.00 34 41 36 32 39 92 92 95 94 93 91 90 89 97 95 99 100 96 101 38 37 35 33 99 90 94 98 89 H H H H H C C C C C C C C C C C C C C H H H H C C C C C -12.005 2.00 78 A 4.64 4.45 4.14 3.76 3.55 3.41 3.34 3.31 3.29 2.91 2.77 2.53 2.19 1.79 1.69 1.49 1.46 1.44 1.40 1.28 1.24 1.08 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:y P:z P:z P:x P:x P:x P:x P:x P:y P:x S P:z P:y P:x S P:z P:y S 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 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 95 97 89 93 88 92 98 99 100 96 90 91 98 94 3 99 101 107 29 96 87 30 25 94 C C C C C C C C C C C C C C H C C C H C C H H C -11.997 2.00 79 A 5.19 3.32 3.23 3.00 2.99 2.90 2.67 2.56 2.55 2.46 2.43 2.37 2.14 2.13 1.96 1.96 1.79 1.79 1.68 1.59 1.55 1.45 1.44 1.41 1.37 1.35 1.25 1.20 1.19 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 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 P:x S S P:z P:z S S P:x P:x P:z P:z P:y -6.661 -6.661 -6.661 -6.661 -14.091 -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 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 1.00 1.00 2.00 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 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 3 26 25 22 86 21 86 83 85 84 80 82 81 80 76 77 70 79 78 97 28 27 89 95 24 23 93 100 92 98 83 H H H H C H C C C C C C C C C C C C C C H H C C H H C C C C C -11.926 2.00 80 A 6.88 6.88 6.22 5.75 5.61 5.24 5.05 4.94 4.21 4.04 3.93 2.63 2.28 2.02 1.86 1.77 1.76 1.60 1.41 1.25 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 P:z P:z P:y P:y P:z P:z P:y P:y P:y P:y P:y P:y P:x P:y P:z P:z P:z P:z P:y P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 80 81 85 76 86 75 82 77 79 84 78 83 75 67 78 83 77 84 69 79 83 70 C C C C C C C C C C C C C C C C C C C C C C -11.802 2.00 81 A 32.52 15.71 12.91 9.02 6.37 2.71 1.97 1.78 1.72 1.55 1 1 1 1 1 1 1 1 2 2 P:z P:z S S P:z P:x P:y P:x S S -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -7.381 10.544 10.544 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.00 0.00 88 87 29 31 57 88 88 57 29 31 C C H H N C C N H H -11.787 2.00 82 A 31.02 10.97 10.41 7.05 5.90 3.79 2.60 2.45 2.08 1.56 1.11 1 1 1 1 1 1 1 1 2 1 1 P:y P:y S S P:y P:z S P:x S P:z P:z -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -6.661 -5.593 10.544 -7.381 -5.593 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.00 1.00 0.67 88 87 30 31 57 88 29 87 30 57 87 C C H H N C H C H N C -11.649 2.00 83 A 13.23 11.21 10.28 8.52 6.90 6.62 4.72 3.74 3.18 2.95 2.60 1.74 1.54 1.49 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:x P:y P:y P:z P:z S P:x P:x P:y P:z P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -6.661 -5.593 -11.559 -5.593 -11.559 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 0.67 1.67 0.67 1.67 0.67 115 116 117 119 114 118 114 118 114 4 59 118 59 115 88 F F F F F F F F F H C F C F C -11.599 2.00 84 A 38.30 17.96 11.17 11.04 5.98 2.37 2.30 1.71 1.10 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:x P:x P:x P:y D:xz -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 33.273 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 116 115 114 114 115 114 116 116 61 F F F F F F F F C -11.580 2.00 85 A 38.05 20.90 12.32 11.77 2.92 2.33 2.22 1 1 1 1 1 1 1 P:z P:x P:x P:z P:y P:x P:y -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 1.67 119 117 118 118 117 119 119 F F F F F F F -11.571 2.00 86 A 18.80 14.06 11.86 10.28 8.96 5.93 4.66 4.50 1.71 1.64 1.08 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:y P:z P:z P:y P:x P:x -11.559 -11.559 -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 1.67 1.67 0.67 117 115 118 114 119 116 114 118 114 118 63 F F F F F F F F F F C -11.490 2.00 87 A 2.95 2.78 2.65 2.59 2.51 2.29 2.09 1.98 1.93 1.92 1.90 1.86 1.85 1.73 1.68 1.58 1.55 1.50 1.46 1.34 1.31 1.25 1.18 1.15 1.12 1.11 1.10 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:y P:x P:y S P:y S S S P:x S P:x P:x S S P:x S S P:y S P:y P:x P:z P:z S P:z -11.559 -7.381 -7.381 -11.559 -11.559 -7.381 -11.559 -6.661 -11.559 -6.661 -6.661 -6.661 -11.559 -6.661 -5.593 -11.559 -6.661 -18.911 -11.559 -18.911 -6.661 -5.593 -18.911 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 1.67 1.00 1.00 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.00 1.00 1.67 1.00 0.67 1.67 1.00 2.00 1.67 2.00 1.00 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67 119 55 56 116 116 57 117 40 118 5 42 7 115 4 106 114 37 55 119 56 38 68 57 104 63 102 100 104 66 F N N F F N F H F H H H F H C F H N F N H C N C C C C C C -11.382 2.00 88 A 6.79 5.67 3.48 3.19 2.51 2.26 2.16 2.14 2.07 1.70 1.55 1.49 1.43 1.34 1.34 1.32 1.27 1.26 1.23 1.20 1.18 1.17 1.17 1.15 1.11 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y S S S S P:x P:y S S P:z P:z S S P:x D:x2-y2 S S P:y P:z S P:x P:x S -11.559 -11.559 -7.381 -11.559 -7.381 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -18.911 -6.661 -5.593 -5.593 -6.661 -14.091 -5.593 -5.278 -6.661 -14.091 -5.593 -5.593 -18.911 -11.559 -5.593 -6.661 1.67 1.67 1.00 1.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 0.67 0.67 1.00 2.00 0.67 2.00 1.00 2.00 0.67 0.67 2.00 1.67 0.67 1.00 119 116 56 119 55 5 40 7 42 106 68 56 37 102 66 38 104 95 113 24 63 104 96 55 116 63 41 F F N F N H H H H C C N H C C H C C Cu H C C C N F C H -11.357 2.00 89 A 6.31 6.28 6.27 5.28 4.75 4.15 3.82 3.78 3.73 3.52 3.49 3.15 3.06 2.80 2.01 1.69 1.45 1.43 1.39 1.38 1.35 1.17 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:y P:x P:x P:y P:x P:z P:z P:z P:x P:x P:x P:z P:z P:x P:z P:y P:x P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 90 92 93 89 95 94 100 89 91 94 91 98 97 96 99 99 96 108 95 98 107 93 90 C C C C C C C C C C C C C C C C C C C C C C C -11.319 2.00 90 A 5.99 5.90 5.83 4.95 4.65 4.12 3.83 3.60 3.48 3.18 3.16 3.09 3.06 3.05 2.08 1.91 1.45 1.40 1.39 1.31 1.27 1.24 1.15 1.10 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:z P:y P:y P:z P:x P:y P:y P:x P:y P:z P:y P:y P:z P:z P:y P:y P:z P:z P:x P:z P:z P:y P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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1.83 1.72 1.58 1.53 1.46 1.39 1.34 1.28 1.27 1.23 1.21 1.14 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 S S P:y P:z P:z S P:z P:y S S S P:y P:y P:z P:z P:y P:z P:y S S P:y P:y P:y P:y -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 0.67 0.67 2.00 0.67 0.67 1.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 27 28 67 85 69 81 84 86 25 26 70 72 69 74 83 84 82 79 33 35 78 71 73 74 H H C C C C C C H H C C C C C C C C H H C C C C -11.199 2.00 93 A 6.88 5.14 5.07 4.01 3.83 3.29 3.27 3.01 2.67 2.58 2.50 2.30 2.04 1.54 1.38 1.37 1.34 1.23 1.16 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 P:y P:x P:y P:x P:x P:y P:x P:x P:x P:y S S P:y P:y P:x P:y P:z P:z P:y P:y P:z -7.381 -7.381 -11.559 -11.559 -7.381 -11.559 -11.559 -5.593 -11.559 -11.559 -6.661 -18.911 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -5.593 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S S S P:z P:x P:y S P:y -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 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 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 106 107 109 40 110 103 99 96 102 107 68 54 69 74 108 38 41 53 106 105 110 1 71 C C C H C C C C C C C H C C C H H H C C C H C -11.109 2.00 96 A 3.82 3.79 3.43 3.37 2.33 2.10 2.08 2.08 2.04 1.92 1.73 1.72 1.70 1.68 1.45 1.38 1.29 1.28 1.20 1.16 1.11 1.05 1.03 1.03 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z S P:z S S P:z P:z S P:z P:y P:x S S S S P:y S P:z S S P:y S -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -11.559 -6.661 -6.661 -6.661 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 2.00 0.67 0.67 2.00 0.67 0.67 1.67 1.00 1.00 1.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67 2.00 22 21 23 24 76 108 28 79 27 80 77 78 75 111 112 119 26 25 42 81 80 79 85 78 77 69 76 H H H H C C H C H C C C C C C F H H H C C C C C C C C -11.083 2.00 97 A 5.38 3.52 3.36 3.13 2.66 2.50 2.48 2.45 2.11 1.90 1.90 1.88 1.62 1.61 1.56 1.51 1.41 1.39 1.39 1.15 1.12 1.11 1.07 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y S P:z P:x P:z P:z P:z P:y P:z P:y P:x P:x S S P:z P:x S P:z P:z S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 68 64 67 71 72 66 7 69 106 67 77 74 65 78 73 75 103 12 10 66 107 40 65 107 15 71 C C C C C C H C C C C C C C C C C H H C C H C C H C -11.009 2.00 98 A 3.63 3.34 3.31 3.09 2.65 2.53 2.49 2.49 2.36 2.29 2.29 2.20 2.18 2.18 2.13 2.03 1.98 1.98 1.73 1.71 1.57 1.45 1.40 1.32 1.20 1.16 1.13 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x P:y P:z P:x P:z P:x S S S P:y P:x P:z P:y P:y P:z S S S S P:y S P:x P:x P:z P:z P:y P:y P:x -6.661 -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 -6.661 -6.661 -6.661 -6.661 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -7.381 -11.559 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.67 1.00 0.67 0.67 0.67 0.67 1.67 1.00 1.67 4 109 73 112 107 59 67 72 50 18 2 111 71 74 59 110 69 13 45 17 52 116 11 108 74 108 111 117 55 115 H C C C C C C C H H H C C C C C C H H H H F H C C C C F N F -10.925 2.00 99 A 4.39 4.36 4.20 4.16 3.70 3.33 3.31 2.97 2.83 2.79 2.68 2.63 2.61 2.36 2.36 2.26 2.14 2.09 1.70 1.69 1.51 1.50 1.48 1.34 1.15 1.10 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:x P:y P:x S S S P:y S P:y P:y P:z P:y S S P:y P:y P:x S S P:z P:y P:z P:x P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 71 112 72 67 108 69 73 11 13 45 111 50 114 110 107 109 17 18 55 67 74 52 2 74 74 108 112 111 111 C C C C C C C H H H C H F C C C H H N C C H H C C C C C C -10.897 2.00 100 A 5.95 5.95 5.45 3.61 2.78 2.74 2.36 2.30 2.25 2.09 1.87 1.81 1.62 1.50 1.48 1.44 1.40 1.36 1.32 1.31 1.21 1.21 1.13 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:y P:y P:z P:x P:z P:z S S P:z P:x P:z P:z P:z P:x P:z S P:y P:x P:z P:x S -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -6.661 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 1.67 1.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 0.67 1.00 1.00 0.67 0.67 1.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 0.67 0.67 1.00 115 114 118 117 115 109 116 73 114 110 2 52 107 74 119 104 58 69 118 17 110 105 60 102 18 F F F F F C F C F C H H C C F C C C F H C C C C H -10.854 2.00 101 A 10.72 5.74 3.84 3.67 3.46 3.39 3.37 3.32 3.01 2.56 2.48 2.47 2.38 1.90 1.76 1.59 1.52 1.37 1.36 1.29 1.14 1.11 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y 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 P:z S P:z P:y P:y P:y P:y S P:z P:x -11.559 -11.559 -5.593 -6.661 -11.559 -11.559 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -11.559 -5.593 -11.559 -6.661 -5.593 -11.559 1.67 1.67 0.67 1.00 1.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.67 1.67 0.67 1.67 1.00 0.67 1.67 116 116 92 4 114 115 89 101 55 95 59 98 104 93 90 34 102 117 118 59 119 35 96 117 F F C H F F C C N C C C C C C H C F F C F H C F -10.831 2.00 102 A 6.58 5.72 5.14 4.15 4.12 3.98 3.73 3.52 3.43 3.30 3.07 2.97 2.88 2.85 2.70 2.66 2.58 2.53 2.46 2.26 2.17 2.01 1.82 1.80 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z S S P:z S S P:z S P:z P:x S P:x P:x P:z P:x S S P:y P:y P:x P:x P:y -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 100 97 90 93 37 39 94 41 38 96 36 91 94 32 96 91 99 99 33 35 99 96 97 100 97 C C C C H H C H H C H C C H C C C C H H C C C C C -10.816 2.00 103 A 7.44 6.76 3.78 3.75 3.29 3.13 2.97 2.56 2.36 2.22 2.16 2.08 1.81 1.63 1.57 1.42 1.40 1.30 1.14 1.12 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 P:x P:y P:y P:y P:y P:y P:y P:y P:y P:z P:y P:y P:y S P:z P:z P:x S P:y P:z P:y P:x -11.559 -11.559 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -11.559 -6.661 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 1.67 1.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.67 1.67 1.67 1.00 0.67 0.67 0.67 1.00 1.67 0.67 0.67 0.67 119 119 70 86 81 56 63 80 75 66 116 117 118 3 85 82 73 5 115 65 68 69 F F C C C N C C C C F F F H C C C H F C C C -10.801 2.00 104 A 9.09 8.03 7.98 6.89 2.98 2.87 2.79 2.76 2.59 2.33 2.26 1.51 1.51 1.51 1.46 1.27 1.14 1.04 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:z P:z P:z P:x P:y P:z P:z S P:x P:z P:x P:x P:x P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 1.00 0.67 0.67 1.67 0.67 0.67 0.67 118 114 117 115 119 118 116 117 115 71 114 11 72 110 119 73 71 67 F F F F F F F F F C F H C C F C C C -10.774 2.00 105 A 6.63 6.41 5.41 5.32 4.83 4.21 4.19 3.97 3.95 3.95 3.70 3.54 3.49 3.48 3.29 3.00 2.96 2.70 2.11 1.99 1.86 1.78 1.54 1.53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:y S P:z P:y S S P:z S S S S S P:z P:x P:y P:x P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 79 82 76 85 83 83 26 84 84 24 25 78 27 21 23 28 22 77 77 78 78 77 76 79 C C C C C C H C C H H C H H H H H C C C C C C C -10.718 2.00 106 A 5.39 5.17 3.92 3.40 2.94 2.82 2.75 2.74 2.62 2.18 2.09 2.04 1.95 1.95 1.91 1.90 1.87 1.83 1.76 1.68 1.63 1.58 1.50 1.44 1.40 1.39 1.36 1.35 1.33 1.27 1.26 1.22 1.19 1.17 1.07 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y S P:y S P:z P:z P:z P:z P:z P:z P:z S P:y S P:x P:z P:z P:z P:x P:y P:y P:x P:z P:z P:x P:y P:z P:z P:y P:z S P:x P:x P:z -11.559 -11.559 -11.559 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -7.381 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.67 1.00 0.67 1.00 0.67 0.67 1.67 1.67 1.67 0.67 1.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 115 117 118 114 2 109 50 58 60 114 116 118 109 119 13 112 18 111 111 59 55 72 115 74 73 74 72 117 110 56 107 111 57 45 108 71 67 F F F F H C H C C F F F C F H C H C C C N C F C C C C F C N C C N H C C C -10.669 2.00 107 A 7.26 6.28 4.77 4.50 4.34 4.32 4.28 3.81 3.66 3.63 3.56 2.89 2.86 2.74 2.68 2.60 2.23 2.06 1.86 1.86 1.71 1.71 1.63 1.51 1.38 1.37 1.27 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z S S P:z P:z S S P:y S S P:z P:y P:y S S P:z P:y P:y P:y P:x P:x P:x P:z P:x -5.593 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58 4 119 60 54 111 F F F F C C C C C C C C C C C C C C C C C C C H F C H C -10.496 2.00 110 A 5.98 4.44 3.83 3.71 3.64 2.97 2.78 2.60 2.45 2.40 2.22 2.13 2.09 2.08 2.04 2.01 1.99 1.85 1.76 1.59 1.56 1.53 1.48 1.47 1.40 1.32 1.28 1.27 1.26 1.19 1.17 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:z P:x P:x S P:x P:y S P:z P:y S P:z P:z P:z S S S P:y S P:z S P:z P:y P:x P:z P:z P:z P:x P:z P:x -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -11.559 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -11.559 -5.593 -11.559 -6.661 -6.661 -6.661 -5.593 -6.661 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 1.67 1.67 0.67 1.67 1.67 0.67 1.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.67 0.67 1.67 1.00 1.00 1.00 0.67 1.00 1.67 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 117 114 73 118 115 71 117 13 72 112 17 67 109 11 118 72 119 18 50 2 110 45 114 52 107 69 74 74 116 111 108 110 111 F F C F F C F H C C H C C H F C F H H H C H F H C C C C F C C C C -10.379 2.00 111 A 8.94 7.21 6.11 5.63 5.17 5.00 3.63 3.36 3.06 2.90 2.25 2.20 1.80 1.40 1.30 1.28 1.26 1.10 1.09 1.07 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:y P:x P:x P:x P:y P:y P:x D:x2-y2 P:x P:x P:y P:z P:y P:z P:z P:z P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -7.381 -11.559 -5.278 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 2.00 1.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 1.67 114 115 118 119 117 116 56 116 55 119 113 114 115 60 115 107 109 117 72 118 F F F F F F N F N F Cu F F C F C C F C F -10.338 2.00 112 A 5.02 4.98 4.00 3.93 3.44 3.32 3.19 2.92 2.84 2.78 2.78 2.54 2.24 2.21 1.77 1.74 1.59 1.49 1.47 1.41 1.36 1.23 1.19 1.12 1.10 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 P:y P:x P:y P:z P:x P:x P:z P:y P:z P:y P:x P:z P:x P:x P:y P:y P:y P:z P:x P:z P:y S P:z P:x S P:y P:x -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 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0.67 0.67 1.67 0.67 0.67 1.67 1.00 1.00 1.00 1.00 108 109 112 111 107 110 49 114 111 115 47 51 112 46 111 103 105 71 115 67 72 116 1 54 57 48 C C C C C C H F C F H H C H C C C C F C C F H H N H -10.196 2.00 114 A 5.29 3.99 3.48 3.38 3.14 2.71 2.48 2.41 2.31 1.76 1.72 1.55 1.47 1.35 1.25 1.22 1.19 1.16 1.14 1.14 1.13 1.12 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:x P:x P:x S P:x P:x P:x S P:y P:x S S P:y P:x P:y P:y P:x P:x P:x S -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -6.661 -11.559 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -14.091 1.67 1.67 0.67 1.67 0.67 0.67 0.67 1.00 0.67 1.67 0.67 1.00 1.67 0.67 1.00 1.00 0.67 0.67 0.67 1.67 0.67 0.67 1.67 2.00 116 119 92 119 106 105 89 34 95 115 102 42 117 98 40 53 58 97 86 118 103 99 116 104 F F C F C C C H C F C H F C H H C C C F C C F C -10.124 2.00 115 A 6.56 5.75 5.31 5.14 4.85 4.38 4.08 3.77 3.54 2.71 2.29 1.99 1.96 1.95 1.95 1.84 1.62 1.54 1.50 1.42 1.23 1.23 1.13 1.11 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:z P:z P:z P:z P:y P:z S P:x P:y S S S S P:x S P:z P:x P:y P:x S S -5.593 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -11.559 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -11.559 -6.661 -5.593 -11.559 -5.593 -5.593 -6.661 -6.661 0.67 1.67 0.67 1.67 0.67 1.67 0.67 0.67 0.67 1.67 1.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.67 1.00 0.67 1.67 0.67 0.67 1.00 1.00 72 117 67 118 69 119 71 73 74 118 117 9 74 74 19 14 20 16 118 12 69 115 64 65 13 18 C F C F C F C C C F F H C C H H H H F H C F C C H H -10.073 2.00 116 A 3.52 3.28 2.82 2.70 2.64 2.53 2.48 2.32 2.29 2.02 1.84 1.75 1.55 1.53 1.52 1.51 1.50 1.27 1.26 1.19 1.16 1.13 1.09 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x S P:x P:x P:x P:y P:y P:y P:y P:y S S P:y P:y P:x P:y P:y P:y P:x P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -11.559 -11.559 -5.593 -5.593 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109 73 119 72 112 115 F H F F F F C F C C C C N C C C C C C C F C C F -10.012 2.00 118 A 21.56 17.62 13.23 11.97 2.92 2.55 1.78 1.57 1.39 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:z P:y P:z P:x P:y P:z P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 115 116 114 114 115 117 118 116 118 119 55 F F F F F F F F F F N -9.976 2.00 119 A 9.85 7.50 6.26 5.81 5.79 4.60 3.72 2.43 2.36 2.01 1.82 1.63 1.58 1.45 1.43 1.43 1.41 1.35 1.33 1.31 1.26 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y P:x P:x P:y P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z S P:z S P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -5.593 -5.593 -5.593 -11.559 -11.559 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 0.67 0.67 0.67 1.67 1.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 117 116 119 118 118 115 114 115 56 60 68 66 117 114 55 74 59 70 5 58 7 109 F F F F F F F F N C C C F F N C C C H C H C -9.952 2.00 120 A 15.96 9.60 7.11 5.06 4.71 3.06 2.31 2.18 1.88 1.87 1.80 1.75 1.49 1.47 1.46 1.44 1.43 1.36 1.15 1.10 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:z P:x P:z P:z P:z P:z P:z P:z S P:y S P:z P:z P:y P:z P:z P:x P:z S -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -11.559 -6.661 -5.593 -5.593 -11.559 -11.559 -5.593 -11.559 -5.593 -6.661 1.67 1.67 1.67 1.67 1.67 1.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.67 1.00 0.67 0.67 1.67 1.67 0.67 1.67 0.67 1.00 119 117 118 117 118 118 55 72 106 58 56 102 42 114 40 74 60 115 116 59 119 101 12 F F F F F F N C C C N C H F H C C F F C F C H -9.821 2.00 121 A 4.20 3.38 2.92 2.72 2.63 2.33 2.28 2.26 2.20 2.16 2.15 2.09 1.86 1.83 1.78 1.78 1.71 1.63 1.61 1.42 1.35 1.34 1.28 1.22 1.21 1.18 1.16 1.15 1.11 1.09 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:z S P:z S P:y P:y P:z P:y P:z P:z S S P:y P:y P:z P:x P:x P:z P:z P:z P:y S P:x P:z P:y P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 95 89 97 100 98 68 7 66 5 99 94 56 96 98 100 42 40 90 91 102 96 99 74 106 72 93 12 80 96 92 70 109 C C C C C C H C H C C N C C C H H C C C C C C C C C H C C C C C -9.731 2.00 122 A 3.50 3.32 2.91 2.86 2.75 2.65 2.62 2.57 2.51 2.48 2.45 2.20 2.11 2.10 2.05 1.98 1.89 1.81 1.71 1.70 1.41 1.39 1.34 1.29 1.27 1.22 1.17 1.15 1.15 1.13 1.13 1.12 1.09 1.08 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:z P:x P:y P:z P:x P:y P:y P:y P:x P:z P:y P:x P:y P:x P:y P:x P:x P:x P:y P:y S P:y P:x P:y P:x P:x S S P:x P:x 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 -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 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 1.00 1.00 0.67 0.67 0.67 1.00 100 89 101 81 106 80 96 95 109 94 95 91 83 102 97 79 90 76 93 84 82 99 99 92 40 98 78 78 85 75 49 42 77 86 111 1 C C C C C C C C C C C C C C C C C C C C C C C C H C C C C C H H C C C H -9.671 2.00 123 A 5.29 4.27 3.78 3.76 3.26 3.15 2.97 2.72 2.70 2.59 2.52 2.38 2.35 2.26 1.89 1.83 1.66 1.62 1.59 1.48 1.36 1.27 1.25 1.24 1.19 1.12 1.11 1.08 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:x P:x P:x P:z P:z P:z P:x P:x P:x P:z P:z P:z P:y P:y P:z S P:z S S S S P:x S P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 81 83 79 84 72 80 82 85 68 80 70 78 86 76 66 106 102 77 78 101 12 86 14 7 19 42 77 40 74 74 C C C C C C C C C C C C C C C C C C C C H C H H H H C H C C -9.620 2.00 124 A 8.24 7.29 5.66 5.05 3.35 2.98 2.84 2.48 2.39 2.28 2.25 2.13 2.09 2.06 2.00 1.90 1.82 1.79 1.79 1.67 1.52 1.20 1.18 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:x P:y P:y P:y P:y P:y P:y P:y P:y S P:y P:y P:y S P:x P:y S S S P:z -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 0.67 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P:y S P:y P:y S P:y P:y P:y P:y P:y P:y P:x P:x S P:z P:y -7.381 -5.593 -7.381 -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 -11.559 -6.661 -5.593 -5.593 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 57 87 57 90 88 92 30 89 72 29 101 59 98 94 93 91 59 119 14 87 86 N C N C C C H C C H C C C C C C C F H C C -9.538 2.00 127 A 6.27 4.42 3.83 3.81 3.64 2.87 2.41 2.11 1.98 1.73 1.57 1.55 1.42 1.32 1.28 1.25 1.24 1.22 1.17 1.14 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y P:y S S S P:y P:x P:x P:y P:x P:x P:x S S S P:x P:y P:y P:y -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -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 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 73 74 15 71 72 20 10 14 57 92 70 98 101 97 99 16 19 34 68 91 94 93 C C H C C H H H N C C C C C C H H H C C C C -9.484 2.00 128 A 6.37 6.34 5.09 3.12 2.61 2.46 2.37 2.25 2.16 2.01 1.86 1.52 1.51 1.39 1.23 1.19 1.18 1.16 1.13 1.11 1.10 1.10 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z S S S P:x P:x S P:z P:y S P:x P:y P:x P:x P:y P:x P:y P:y P:y P:y P:x P:x -5.593 -5.593 -7.381 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 109 110 57 1 53 54 75 111 51 87 98 48 68 73 85 84 77 70 93 91 94 92 83 78 C C N H H H C C H C C H C C C C C C C C C C C C -9.423 2.00 129 A 19.74 6.65 5.41 3.75 3.10 2.03 1.92 1.65 1.59 1.44 1.42 1.41 1.41 1.41 1.26 1.14 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y S P:z P:z P:y P:y P:y D:xz S P:x P:z S P:x P:z P:z -7.381 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -6.661 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2.00 131 A 4.34 3.78 3.23 3.21 2.95 2.64 2.46 2.39 2.32 2.30 2.30 2.26 2.26 1.99 1.91 1.82 1.80 1.80 1.79 1.75 1.52 1.42 1.41 1.24 1.15 1.11 1.10 1.09 1.07 1.06 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:y P:x S P:x P:y P:x P:y P:x P:x P:x P:x S P:y P:x S S S S P:z P:x P:x S P:x P:x P:x P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -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 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 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 71 86 75 82 73 76 9 111 74 77 57 85 83 84 81 16 75 79 15 48 10 20 77 78 70 51 98 110 112 76 73 78 C C C C C C H C C C N C C C C H C C H H H H C C C H C C C C C C -9.371 2.00 132 A 6.81 4.44 4.42 4.06 3.76 3.47 3.28 3.05 3.04 2.94 2.53 2.47 2.39 2.38 2.33 2.23 2.20 1.72 1.59 1.41 1.38 1.24 1.19 1.13 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:z P:x P:x S S P:y S P:z S S S P:y S P:z S P:z P:z P:z S P:y S P:z S -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 110 112 57 109 111 51 46 71 1 102 48 53 47 72 42 106 40 112 87 101 9 112 10 60 14 C C N C C H H C H C H H H C H C H C C C H C H C H -9.341 2.00 133 A 3.96 3.76 3.61 3.59 3.35 3.29 2.45 2.42 2.30 2.28 2.16 2.08 1.86 1.82 1.75 1.72 1.53 1.29 1.26 1.19 1.19 1.14 1.14 1.12 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y S S P:y P:y P:y P:y S P:y P:y S P:z S P:x S P:x P:y P:y P:x P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 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1.23 1.20 1.14 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:z S P:y P:z S P:x P:y P:y S S P:x D:x2-y2 P:y P:z P:x P:y P:y -7.381 -5.593 -7.381 -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -11.559 -11.559 -5.593 -6.661 -6.661 -5.593 -5.278 -7.381 -5.593 -5.593 -5.593 -5.593 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.67 1.67 0.67 1.00 1.00 0.67 2.00 1.00 0.67 0.67 0.67 0.67 57 87 56 55 73 16 63 71 9 119 116 88 30 29 104 113 56 65 59 71 59 N C N N C H C C H F F C H H C Cu N C C C C -9.103 2.00 136 A 4.21 3.81 3.54 2.96 2.88 2.43 2.21 2.13 1.94 1.91 1.88 1.65 1.63 1.60 1.57 1.56 1.54 1.45 1.44 1.39 1.37 1.37 1.33 1.30 1.17 1.15 1.13 1.12 1.11 1.11 1.09 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 1 1 1 P:z P:z S S P:x P:y D:x2-y2 P:z S P:z P:y P:y P:y P:y P:z S S S P:y P:y P:y P:x P:x P:x P:x P:y P:x P:y P:x P:x P:x S P:y P:x -5.593 -5.593 -6.661 -6.661 -5.593 -7.381 -5.278 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 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74 105 12 72 79 103 13 91 93 54 77 66 85 2 65 84 78 71 18 19 C C C H H C C C H C C H C C C H C C H C C C H C C C C H H -8.876 2.00 139 A 4.25 3.95 3.74 3.64 3.19 3.15 3.12 2.96 2.85 2.81 2.76 2.65 2.59 2.52 2.47 2.22 2.06 2.04 1.98 1.83 1.75 1.48 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:z P:z S S P:z P:z S P:z S S S P:z P:z P:z P:z P:z P:x P:x P:z -5.593 -6.661 -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 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 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 0.67 0.67 0.67 0.67 0.67 86 27 26 75 84 85 28 25 81 82 21 83 22 23 24 76 78 77 79 80 76 77 111 C H H C C C H H C C H C H H H C C C C C C C C -8.814 2.00 140 A 3.53 3.32 3.00 2.82 2.78 2.74 2.67 2.62 2.59 2.53 2.34 1.83 1.83 1.66 1.50 1.46 1.36 1.31 1.26 1.19 1.17 1.14 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 S P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z S P:x P:z P:z S S P:x P:z -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 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 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 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 34 95 90 94 70 89 91 92 93 66 68 56 112 111 110 109 49 65 108 107 46 35 64 84 H C C C C C C C C C C N C C C C H C C C H H C C -8.781 2.00 141 A 3.80 3.67 3.38 3.28 3.17 3.04 2.93 2.85 2.85 2.70 2.68 2.58 2.30 1.93 1.89 1.49 1.45 1.37 1.34 1.32 1.31 1.28 1.24 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y P:y P:y P:y P:y S P:y P:y P:y P:z P:z P:z P:y P:y S P:z S S P:z S S P:y P:z -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 3 74 83 82 86 81 80 19 85 84 55 72 73 69 101 102 27 67 16 18 71 26 12 106 65 H C C C C C C H C C N C C C C C H C H H C H H C C -8.758 2.00 142 A 8.60 8.59 6.50 5.73 2.13 1.71 1.53 1.52 1.35 1.35 1.33 1.20 1.20 1.19 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:x S D:yz P:x D:xz P:y P:x P:x S -7.381 -7.381 -5.593 -5.593 -5.593 -7.381 -6.661 -5.278 -11.559 -5.278 -11.559 -5.593 -5.593 -6.661 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 1.67 2.00 1.67 0.67 0.67 1.00 56 55 58 60 64 56 12 113 118 113 114 103 95 9 N N C C C N H Cu F Cu F C C H -8.711 2.00 143 A 3.29 3.07 2.47 2.46 2.45 2.14 2.10 1.83 1.75 1.68 1.60 1.55 1.54 1.47 1.47 1.43 1.40 1.38 1.35 1.30 1.24 1.20 1.19 1.17 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 D:x2-y2 P:x P:x P:z P:x P:z S P:x P:x P:x P:x P:x P:x S P:x P:x P:x P:x P:x P:y S P:x S P:z P:x -5.278 -5.593 -5.593 -7.381 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -11.559 -5.593 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2.55 2.53 2.51 2.32 2.30 2.28 2.26 2.23 2.20 2.10 2.08 2.04 1.84 1.48 1.41 1.36 1.30 1.28 1.18 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 P:z P:z P:z P:z S S P:z S S S S P:z S S P:z P:z P:z P:z P:z P:y S P:y P:z P:z P:y P:z P:y -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 93 91 89 94 36 32 90 33 35 38 39 96 41 37 97 99 100 95 92 98 52 109 98 72 95 67 110 C C C C H H C H H H H C H H C C C C C C H C C C C C C -8.561 2.00 146 A 3.06 2.53 2.17 2.05 1.87 1.69 1.51 1.40 1.36 1.33 1.28 1.26 1.25 1.20 1.17 1.14 1.13 1.12 1.11 1.08 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 D:x2-y2 S P:y P:z P:z P:x P:x P:z S S P:z S P:x P:z S S P:z -5.593 -5.593 -5.593 -5.278 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -7.381 -5.593 -6.661 -6.661 -5.593 0.67 0.67 0.67 2.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 109 107 110 113 13 55 72 111 103 71 73 52 22 74 27 56 69 23 26 108 C C C Cu H N C C C C C H H C H N C H H C -8.532 2.00 147 A 6.55 6.35 6.13 4.80 4.24 3.63 3.48 3.44 3.43 2.94 2.50 2.38 2.32 2.29 1.93 1.92 1.84 1.77 1.73 1.69 1.30 1.10 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 P:x P:x S P:x P:x S S S P:y S P:x P:z P:y P:x P:z P:y P:y S P:y S P:z P:z P:y S -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 71 72 11 73 67 18 13 17 112 45 74 57 111 69 74 108 110 50 109 2 87 71 107 52 C C H C C H H H C H C N C C C C C H C H C C C H -8.516 2.00 148 A 3.78 3.31 2.27 2.26 2.21 2.17 2.11 2.09 2.02 1.94 1.94 1.94 1.94 1.91 1.91 1.90 1.86 1.85 1.83 1.83 1.76 1.69 1.61 1.50 1.46 1.41 1.20 1.19 1.15 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:x P:z P:x P:z P:z P:z P:z S P:z P:z S P:z P:z S S S P:z S S D:x2-y2 P:z P:z P:z P:x P:x S -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.278 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 73 17 24 21 74 77 69 76 78 80 79 22 85 83 23 84 81 25 28 18 82 26 27 113 74 75 86 56 75 52 C H H H C C C C C C C H C C H C C H H H C H H Cu C C C N C H -8.421 2.00 149 A 7.58 7.49 5.95 5.69 4.49 4.47 4.06 3.60 3.43 3.28 2.31 1.89 1.51 1.22 1.14 1.14 1.13 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:x P:x S P:x P:y S P:y S P:x P:y P:x P:y P:x P:y -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 111 112 108 45 72 71 50 67 101 11 102 13 70 106 68 96 65 100 C C C H C C H C C H C H C C C C C C -8.406 2.00 150 A 9.48 7.72 6.84 5.60 5.56 5.20 4.55 4.38 3.69 3.00 2.42 2.24 2.01 1.89 1.54 1.32 1.30 1.28 1.14 1.07 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:y P:x P:x S P:x S P:y S S P:z P:y P:y P:y P:z P:z P:y -5.593 -5.593 -6.661 -6.661 -5.593 -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 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 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 0.67 0.67 109 110 52 2 107 73 74 17 69 18 112 45 50 111 111 106 105 74 110 108 C C H H C C C H C H C H H C C C C C C C -8.280 2.00 151 A 5.13 4.40 4.34 3.78 3.71 3.47 3.17 3.15 2.92 2.84 2.83 2.72 2.51 2.29 2.27 2.19 2.15 2.03 2.03 2.02 2.00 1.94 1.88 1.66 1.32 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:x P:x P:x P:y P:y S S S P:y P:y P:x P:y S P:x S P:y S S S P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 72 71 74 67 109 70 73 69 111 110 11 17 13 112 107 68 101 52 66 2 108 18 45 50 106 102 C C C C C C C C C C H H H C C C C H C H C H H H C C -8.148 2.00 152 A 6.33 5.76 5.27 4.88 3.24 3.03 2.79 2.72 2.72 2.51 2.32 2.24 2.19 2.10 2.06 1.86 1.79 1.52 1.49 1.42 1.37 1.36 1.34 1.31 1.20 1.16 1.13 1.12 1.11 1.09 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:y S S P:x S S P:y P:z S S P:x P:x P:y P:y S P:z S P:z S S P:x P:x P:z P:z S P:y P:y S P:z -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 43 107 6 67 44 8 108 53 1 69 59 10 14 109 110 71 72 47 58 48 103 20 15 102 112 60 105 12 73 66 54 64 H C H C H H C H H C C H H C C C C H C H C H H C C C C H C C H C -8.046 2.00 153 A 9.72 7.80 5.05 3.97 3.86 3.76 3.54 3.46 2.85 2.72 2.28 1.95 1.83 1.73 1.69 1.60 1.56 1.53 1.49 1.43 1.40 1.16 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 S P:x S S P:x S S P:x P:y P:x P:x S S P:x P:x S P:x P:x P:x P:y P:x P:x S -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 44 108 43 47 107 48 8 112 69 111 106 53 1 103 102 15 98 101 105 73 110 109 20 H C H H C H H C C C C H H C C H C C C C C C H -7.984 2.00 154 A 8.07 5.71 5.23 3.91 3.31 3.16 3.08 2.23 2.20 2.08 2.03 1.99 1.99 1.83 1.74 1.73 1.60 1.59 1.52 1.48 1.46 1.17 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:y S S S P:x P:y P:y P:y S P:y P:y S P:y P:y P:y P:y S P:y S S -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 6 67 8 69 14 43 10 107 72 64 71 20 66 70 15 68 73 65 75 1 74 53 44 H C H C H H H C C C C H C C H C C C C H C H H -7.979 2.00 155 A 6.62 5.93 5.91 3.84 3.80 3.65 3.62 3.19 3.08 2.89 2.78 2.65 2.49 2.48 2.31 2.31 1.80 1.69 1.42 1.39 1.24 1.21 1.15 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y P:z P:y S S S S P:z P:x P:y P:z P:z P:z S S P:z S S P:x P:x S S P:z P:z -6.661 -5.593 -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 -6.661 -6.661 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 1.00 0.67 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 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 8 67 69 71 73 6 15 20 44 73 108 74 69 63 72 10 14 56 48 47 112 111 43 18 65 64 H C C C C H H H H C C C C C C H H N H H C C H H C C -7.954 2.00 156 A 7.64 5.48 4.31 4.20 4.16 4.16 3.94 3.38 3.16 1.98 1.81 1.76 1.61 1.54 1.54 1.50 1.45 1.40 1.39 1.39 1.33 1.29 1.24 1.23 1.23 1.20 1.13 1.12 1.11 1.07 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z S S S P:z P:x S P:z P:x P:z S S S S S P:z P:y S P:z P:z P:z S S P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 107 108 104 110 112 109 105 103 43 53 44 111 108 42 65 112 67 40 54 49 1 47 101 110 50 69 102 64 46 2 111 106 C C C C C C C C H H H C C H C C C H H H H H C C H C C C H H C C -7.806 2.00 157 A 4.88 4.73 3.72 3.54 3.28 3.15 3.14 3.05 2.94 2.22 1.94 1.81 1.79 1.78 1.62 1.60 1.53 1.53 1.47 1.44 1.40 1.38 1.12 1.12 1.08 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y S P:z P:z P:x S S S P:z P:z P:z S D:xz S S P:z S P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.278 -6.661 -6.661 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 2.00 1.00 1.00 0.67 1.00 0.67 65 64 60 58 105 103 55 56 69 63 67 12 108 67 107 16 5 19 70 73 104 7 113 9 54 72 46 69 C C C C C C N N C C C H C C C H H H C C C H Cu H H C H C -7.477 2.00 158 A 10.63 9.95 9.25 9.13 4.58 4.18 4.07 3.96 3.27 3.13 2.88 2.66 2.33 1.69 1.62 1.43 1.08 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:z P:y P:z P:y P:z P:y P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 92 98 89 95 93 91 99 97 104 95 105 98 103 89 100 96 92 C C C C C C C C C C C C C C C C C -7.429 2.00 159 A 10.13 9.30 8.90 8.54 4.41 4.07 3.91 3.85 3.78 2.98 2.88 2.62 2.24 1.83 1.66 1.41 1.35 1.30 1.21 1.15 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:z P:x P:z P:x P:y D:x2-y2 P:x P:z P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -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 2.00 0.67 0.67 0.67 0.67 86 75 81 80 85 63 76 84 77 80 65 75 64 81 79 75 113 78 86 80 83 C C C C C C C C C C C C C C C C Cu C C C C -6.911 2.00 160 A 18.57 18.49 18.36 18.36 3.88 3.78 3.76 3.75 1.38 1.37 1.10 1.09 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: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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 100 97 96 99 97 100 99 96 99 96 100 97 C C C C C C C C C C C C -6.871 2.00 161 A 21.59 21.41 21.25 21.19 1.97 1.96 1.86 1.86 1 1 1 1 1 1 1 1 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 94 90 91 93 90 94 91 93 C C C C C C C C -6.839 2.00 162 A 10.59 10.52 10.20 10.17 8.99 8.94 8.75 8.70 2.31 2.20 2.15 2.04 1.45 1.39 1.14 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 76 79 78 77 83 84 82 85 79 78 76 77 77 78 82 83 79 C C C C C C C C C C C C C C C C C -6.832 2.00 163 A 12.14 12.11 12.04 11.88 7.90 7.84 7.79 7.58 1.64 1.56 1.44 1.42 1.29 1.22 1.20 1.18 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 82 85 84 78 79 77 76 77 76 78 79 84 85 83 82 C C C C C C C C C C C C C C C C -6.702 2.00 164 A 29.69 19.00 7.37 7.14 4.22 4.03 3.03 2.39 2.18 1.35 1.17 1.17 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 P:z D:xy D:yz P:z P:z P:z P:z P:y P:y P:y P:y -5.278 -5.278 -5.593 -5.278 -5.278 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 0.67 2.00 2.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 113 113 59 113 113 55 60 56 87 105 92 104 89 Cu Cu C Cu Cu N C N C C C C C -6.673 2.00 165 A 8.34 7.19 6.56 6.42 5.58 4.98 4.12 3.59 2.89 2.86 2.62 2.19 1.92 1.91 1.60 1.43 1.41 1.32 1.06 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 D:yz D:xz P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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 0.67 0.67 0.67 0.67 0.67 0.67 113 104 92 89 101 113 113 63 86 81 70 103 90 94 105 91 93 96 106 Cu C C C C Cu Cu C C C C C C C C C C C C -6.619 2.00 166 A 8.46 7.67 7.48 6.44 6.33 3.71 3.30 3.18 2.51 2.30 2.29 2.27 2.18 2.17 1.87 1.64 1.61 1.43 1.15 1.07 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x D:z2 D:xz P:y P:y P:y P:x P:x P:x P:x P:y D:yz P:x P:x P:x P:y P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 2.00 2.00 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 63 86 81 70 113 113 92 89 104 65 82 83 64 101 113 84 85 78 103 79 90 94 C C C C Cu Cu C C C C C C C C Cu C C C C C C C -6.440 2.00 167 A 45.20 18.44 7.12 3.76 3.37 3.30 2.77 2.63 2.58 1 1 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z P:y P:y P:y P:y P:z -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 113 113 113 58 102 106 103 105 60 Cu Cu Cu C C C C C C -6.368 2.00 168 A 17.71 17.06 13.18 12.40 12.17 1.40 1.36 1.32 1.25 1.22 1.04 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y D:yz D:z2 P:z P:y P:z P:z P:x -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67 102 106 103 105 113 113 106 111 102 105 68 C C C C Cu Cu C C C C C -6.308 2.00 169 A 53.01 7.49 7.21 6.71 5.43 1.06 1.02 1 1 1 1 2 1 1 D:z2 D:yz D:xz D:xy S P:x P:y -5.278 -5.278 -5.278 -5.278 -4.834 -7.381 -5.593 2.00 2.00 2.00 2.00 1.00 1.00 0.67 113 113 113 113 113 56 92 Cu Cu Cu Cu Cu N C -6.274 2.00 170 A 20.06 20.04 16.18 14.42 2.21 1.95 1.83 1.66 1.63 1.14 1.05 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:z D:xz P:z P:x P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 68 66 64 65 68 65 113 66 74 72 64 C C C C C C Cu C C C C -6.207 2.00 171 A 63.37 5.09 4.64 1.93 1.89 1.65 1.64 1.51 1.08 1 1 1 1 1 1 2 1 1 D:xy D:yz D:xz P:y P:y P:y P:x P:y S -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -0.001 -5.593 -18.911 2.00 2.00 2.00 0.67 0.67 0.67 0.00 0.67 2.00 113 113 113 92 98 95 113 89 57 Cu Cu Cu C C C Cu C N -5.994 2.00 172 A 10.30 5.27 5.26 5.20 3.75 3.39 3.14 2.93 2.77 2.56 2.16 2.08 1.97 1.88 1.87 1.81 1.69 1.69 1.58 1.51 1.51 1.51 1.39 1.30 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy P:x P:x P:x P:x P:y P:y P:y P:x P:x P:x P:y P:x P:y D:xz P:x P:x P:x P:x P:x P:x P:y P:y P:y -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -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 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 0.67 113 113 75 80 86 63 104 95 98 81 66 70 92 82 101 113 68 83 78 77 76 79 106 89 102 Cu Cu C C C C C C C C C C C C C Cu C C C C C C C C C -5.797 2.00 173 A 7.11 5.84 5.64 4.21 4.00 3.50 3.11 2.93 2.87 2.28 2.17 1.92 1.90 1.86 1.73 1.70 1.70 1.61 1.59 1.57 1.56 1.43 1.34 1.27 1.20 1.19 1.04 1.02 1.00 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:y P:x P:y P:x D:xy S P:y P:x P:y P:y P:y P:x D:z2 P:y P:x P:y P:y D:xz P:x P:x P:y D:yz P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -7.381 -5.278 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 104 63 101 70 95 80 98 75 113 113 102 66 106 92 103 86 113 99 68 97 105 113 77 76 55 113 90 64 89 C C C C C C C C Cu Cu C C C C C C Cu C C C C Cu C C N Cu C C C -5.561 2.00 174 A 22.22 17.37 16.65 8.25 5.82 4.37 2.02 1.54 1.50 1.49 1.20 1.15 1.04 1.02 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:z P:z P:z D:xz D:z2 D:yz D:xy P:z P:z P:x P:y P:x P:x P:y -5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -5.278 -0.001 -5.593 -5.593 -5.593 -7.381 -7.381 -7.381 0.67 1.00 1.00 2.00 2.00 2.00 2.00 0.00 0.67 0.67 0.67 1.00 1.00 1.00 59 56 55 113 113 113 113 113 87 59 59 56 55 56 C N N Cu Cu Cu Cu Cu C C C N N N -4.821 2.00 175 A 35.04 7.21 4.85 4.83 3.56 3.31 2.76 2.29 2.22 2.14 2.11 2.04 1.93 1.87 1.74 1.65 1.22 1.09 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 D:x2-y2 P:y P:y P:x P:y P:x P:y D:yz S P:x P:x P:y D:xz S P:y P:x S D:x2-y2 -5.278 -7.381 -0.001 -7.381 -5.593 -5.593 -5.593 -5.278 -18.911 -5.593 -5.593 -5.593 -5.278 -4.834 -5.593 -5.593 -18.911 11.694 2.00 1.00 0.00 1.00 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 2.00 1.00 0.67 0.67 2.00 0.00 113 55 113 56 87 70 101 113 55 65 64 105 113 113 103 63 56 113 Cu N Cu N C C C Cu N C C C Cu Cu C C N Cu -3.046 0.00 176 A 18.95 18.81 17.02 15.96 2.68 2.60 1.56 1.29 1.21 1.20 1.06 1.05 1.04 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 D:yz P:x P:x D:xz P:x P:y P:x -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -7.381 -5.593 -7.381 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 0.67 2.00 1.00 0.67 1.00 60 58 55 56 61 62 113 60 58 113 55 60 56 C C N N C C Cu C C Cu N C N -2.519 0.00 177 A 10.23 9.78 8.05 5.64 5.08 3.79 3.67 3.55 3.17 3.03 2.96 2.88 2.73 2.57 1.63 1.46 1.22 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y 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:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 98 95 92 89 104 90 94 102 96 101 100 106 99 97 98 95 96 100 93 C C C C C C C C C C C C C C C C C C C -2.419 0.00 178 A 10.10 9.27 8.61 6.31 4.73 3.93 3.73 3.31 3.00 2.89 2.49 2.46 2.42 2.21 1.61 1.35 1.29 1.20 1.19 1.17 1.08 1.08 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:y P:x P:z P:y P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 75 80 86 81 63 82 83 78 79 66 68 77 70 76 75 80 78 98 85 79 75 92 84 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 -1.759 0.00 179 A 15.33 15.12 14.66 14.50 3.95 3.71 3.65 3.65 2.58 2.32 2.28 1.89 1.13 1.12 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y P:x P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 100 99 97 96 100 96 99 97 91 94 93 90 99 96 100 97 C C C C C C C C C C C C C C C C -1.679 0.00 180 A 18.64 11.80 7.94 5.22 3.35 3.34 3.27 3.16 2.27 2.08 1.90 1.70 1.64 1.62 1.53 1.38 1.14 1.00 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:x P:x P:x P:x P:z P:y P:x P:x P:x P:x P:x P:y P:x P:x -5.593 -7.381 -0.001 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 0.67 1.00 0.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 87 57 113 31 78 76 77 79 59 87 85 82 84 87 83 57 64 68 C N Cu H C C C C C C C C C C C N C C -1.673 0.00 181 A 18.34 17.78 16.80 16.16 1.95 1.86 1.70 1.65 1.62 1.49 1.48 1.39 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y P:y P:y P:y P:z P:z P:z P:y P:z P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 93 90 91 94 100 90 93 94 96 91 99 97 93 C C C C C C C C C C C C C -1.670 0.00 182 A 7.53 6.76 6.38 6.19 5.93 5.67 5.65 5.59 5.17 4.76 3.05 2.40 2.34 1.95 1.73 1.51 1.43 1.29 1.14 1.09 1.06 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:y P:y S P:z P:z P:z P:z P:y P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -0.001 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 87 84 83 85 77 79 76 82 78 57 113 91 94 31 79 78 77 76 93 90 83 C C C C C C C C C N Cu C C H C C C C C C C -1.626 0.00 183 A 12.35 12.29 11.80 11.52 7.69 7.30 7.00 6.99 1.80 1.77 1.42 1.39 1.29 1.28 1.23 1.18 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -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 85 82 84 83 79 78 76 77 77 76 79 85 82 78 84 83 77 C C C C C C C C C C C C C C C C C -1.557 0.00 184 A 16.57 16.55 12.60 9.77 2.93 2.77 2.53 2.32 2.03 1.81 1.46 1.41 1.36 -1.13 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:y P:y P:y S P:y P:z P:z P:y P:z P:z P:y P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 11.972 -5.593 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 0.00 0.67 105 102 103 106 29 87 87 57 57 105 102 89 92 105 97 C C C C H C C N N C C C C C C -1.528 0.00 185 A 7.58 7.46 7.23 7.05 6.60 6.15 3.54 3.50 3.41 3.13 2.54 2.08 1.91 1.75 1.74 1.70 1.54 1.32 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:z P:y P:y P:y P:z S P:y P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -4.834 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 89 92 101 103 106 104 81 86 70 63 87 93 91 90 57 113 94 65 66 84 C C C C C C C C C C C C C C N Cu C C C C -1.407 0.00 186 A 8.84 8.63 8.00 7.61 4.82 4.17 4.04 3.91 3.17 2.97 2.45 2.43 1.77 1.69 1.31 1.23 1.19 1.10 1.06 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:y P:x P:y P:y P:x P:x P:x P:x P:y P:y P:x P:y P:y P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 81 86 63 70 68 89 92 64 101 104 85 84 82 83 102 91 77 93 106 81 76 C C C C C C C C C C C C C C C C C C C C C -1.376 0.00 187 A 17.62 17.61 16.68 14.27 2.82 2.71 2.04 2.01 1.70 1.30 -1.25 -1.20 1.01 1 1 1 1 1 1 1 1 1 1 2 2 1 P:x P:x P:x P:x P:y P:z P:y P:z P:z P:z P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 11.972 11.972 10.843 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.00 0.00 0.00 66 65 64 68 87 65 57 66 68 87 65 64 5 C C C C C C N C C C C C H -1.303 0.00 188 A 32.08 23.05 5.51 4.44 3.04 3.00 2.99 2.74 2.03 1.84 -1.55 1.48 -1.48 1.46 -1.19 1.17 1.12 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 P:y P:y S S P:y S P:z P:y P:y D:x2-y2 P:y P:y P:y P:z S D:xy P:y -5.593 -7.381 -6.661 -6.661 -5.593 -4.834 -5.593 -5.593 -5.593 -5.278 11.972 -5.593 15.778 -7.381 10.544 33.273 -5.593 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 0.00 0.67 0.00 1.00 0.00 0.00 0.67 87 57 30 29 105 113 87 106 102 113 87 103 57 57 30 88 99 C N H H C Cu C C C Cu C C N N H C C -0.626 0.00 189 A 6.48 6.47 6.21 4.14 4.10 3.93 3.69 3.34 3.13 2.95 2.64 2.50 1.85 1.80 1.79 1.73 1.64 1.61 1.59 1.55 1.51 1.50 1.40 1.28 1.23 1.21 1.19 1.11 1.03 1.02 1 1 2 1 1 1 1 1 3 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:x P:x P:y P:y P:y S P:y P:x P:x P:y P:y P:y P:y P:z P:x P:y P:x P:z P:y P:y P:y P:x P:x P:x P:x P:x P:z -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 1.324 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 95 98 113 75 80 92 89 101 113 104 86 81 103 91 105 93 95 70 99 63 98 96 100 97 64 84 65 85 77 80 C C Cu C C C C C Cu C C C C C C C C C C C C C C C C C C C C C -0.485 0.00 190 A 6.45 6.20 5.65 5.64 4.77 4.64 4.36 4.30 3.28 2.97 2.38 2.28 2.14 2.03 1.81 1.69 1.64 1.62 1.60 1.59 1.58 1.47 1.36 1.25 1.23 1.20 1.16 1.11 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:y P:x P:y P:x P:z P:y P:x P:z P:x P:y P:x P:y P:x P:y P:z P:z P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 80 75 63 70 101 95 98 104 86 81 64 92 65 89 79 75 105 84 80 78 103 85 100 76 96 98 95 91 77 93 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 -0.395 0.00 191 A 25.99 10.67 10.50 6.40 5.89 3.37 3.13 2.94 2.59 2.28 -1.97 1.79 1.70 1.48 1.20 -1.06 -1.05 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:x P:y P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -0.001 -5.593 -7.381 -7.381 -7.381 11.972 -6.661 -5.593 -5.593 10.843 11.972 11.972 0.67 0.67 0.67 0.67 0.67 0.00 0.67 1.00 1.00 1.00 0.00 1.00 0.67 0.67 0.00 0.00 0.00 59 58 60 61 62 113 87 57 55 56 59 31 59 59 4 58 60 C C C C C Cu C N N N C H C C H C C -0.268 0.00 192 A 22.53 19.32 4.96 -3.69 2.30 2.14 1.97 1.88 -1.85 1.70 1.63 1.49 1.47 1.41 1.31 1.25 1.13 1.11 1.11 2 3 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 S S S S P:y S S S S P:x S P:x S S P:y P:y S S P:y -4.834 1.324 -6.661 12.567 -0.001 -6.661 10.544 -14.091 18.492 -5.593 10.544 -5.593 -18.911 -6.661 -5.593 -5.593 -18.911 -14.091 -5.593 1.00 0.00 1.00 0.00 0.00 1.00 0.00 2.00 0.00 0.67 0.00 0.67 2.00 1.00 0.67 0.67 2.00 2.00 0.67 113 113 30 88 113 31 30 87 57 70 31 63 57 29 104 101 56 88 62 Cu Cu H C Cu H H C N C H C N H C C N C C 0.282 0.00 193 A 11.50 8.97 7.63 -7.28 6.32 6.10 6.06 4.89 3.95 3.29 3.26 2.89 2.84 2.55 2.54 2.38 2.20 -2.00 1.99 1.83 1.71 1.69 1.40 1.32 1.07 1.04 1.03 1 1 2 2 2 1 1 2 1 2 2 1 1 2 1 1 2 2 1 2 2 1 1 2 1 2 1 S S S S S S S S S S S S S S S S S S S S S P:y S S S S S -6.661 -6.661 -4.834 12.567 10.544 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 12.567 -14.091 10.544 10.544 -5.593 -6.661 10.544 -6.661 10.544 -6.661 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 31 41 113 88 31 29 30 41 37 29 30 1 42 1 39 40 42 99 88 37 40 62 38 39 48 48 43 H H Cu C H H H H H H H H H H H H H C C H H C H H H H H 0.423 0.00 194 A 8.24 3.85 3.85 3.43 3.12 2.91 2.87 -2.82 2.78 2.77 2.74 -2.65 2.60 2.56 2.56 -2.48 2.47 2.46 2.44 2.36 2.26 -2.21 2.06 2.05 2.04 2.00 1.87 1.72 -1.64 -1.63 1.60 -1.60 1.53 1.50 1.44 1.43 1.40 1.39 -1.34 1.31 1.30 1.28 1.25 1.21 1.19 1.11 1.09 1.03 2 1 1 1 1 2 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 P:z S S S S S P:z S S P:z S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -0.001 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 12.567 10.544 -7.381 -6.661 12.567 -6.661 -6.661 10.544 12.567 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 12.567 10.544 12.567 10.544 10.544 10.544 10.544 10.544 10.544 12.567 10.544 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 113 54 49 12 19 49 87 111 54 57 48 109 14 16 12 72 1 8 9 19 46 74 6 51 20 43 44 8 71 73 16 112 9 6 43 48 44 46 110 14 51 1 17 45 50 11 18 2 Cu H H H H H C C H N H C H H H C H H H H H C H H H H H H C C H C H H H H H H C H H H H H H H H H 0.611 0.00 195 A 7.21 6.92 6.88 6.66 6.47 6.25 6.24 6.04 5.92 3.57 3.50 3.43 3.41 3.41 3.29 3.27 3.08 2.66 2.60 2.42 2.42 2.34 2.04 -1.99 -1.98 -1.97 1.96 -1.93 1.92 -1.74 -1.71 -1.64 -1.60 -1.51 -1.47 1.45 1.14 1.14 -1.01 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 -4.834 10.544 -6.661 10.544 12.567 12.567 12.567 10.544 12.567 -6.661 12.567 12.567 12.567 12.567 12.567 12.567 10.544 10.544 -6.661 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 26 25 3 24 22 23 28 27 21 24 7 23 26 5 22 25 21 28 27 113 3 15 7 79 83 82 5 78 10 77 76 85 84 73 86 15 10 16 68 H H H H H H H H H H H H H H H H H H H Cu H H H C C C H C H C C C C C C H H H C 0.678 0.00 196 A 16.83 15.87 14.74 12.67 11.17 6.19 6.09 5.81 4.76 4.14 4.08 -3.97 -3.73 -3.64 -3.16 -3.01 2.69 2.20 1.74 1.69 1.62 -1.56 1.23 -1.20 1.17 -1.09 -1.06 1.04 -1.00 1 1 1 1 1 2 2 2 2 1 2 2 2 2 2 2 2 1 1 1 2 2 1 2 1 2 2 1 2 S S S S S S S S S S S S S S S S S S P:x S S P:x S S P:z S P:z P:x P:z -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 -6.661 10.544 12.567 12.567 12.567 12.567 12.567 10.544 -6.661 -5.593 -6.661 10.544 11.972 -6.661 12.567 -5.593 12.567 11.972 -5.593 11.972 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.67 0.00 34 33 35 32 36 33 34 35 32 38 36 91 93 92 90 94 38 37 92 31 37 92 30 96 93 88 93 94 90 H H H H H H H H H H H C C C C C H H C H H C H C C C C C C 0.763 0.00 197 A 4.75 4.65 4.32 4.28 3.25 2.58 2.56 -2.47 2.44 2.35 2.28 2.14 2.14 2.13 2.01 2.01 1.93 1.79 1.77 1.76 1.75 1.63 1.62 1.61 -1.59 1.53 1.36 1.33 1.32 1.32 1.31 -1.31 1.28 1.25 -1.21 1.16 1.14 1.11 1.08 1.08 1.08 -1.06 1.06 -1.05 -1.03 1.02 1.01 -1.01 1.00 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 2 2 2 1 2 2 1 1 2 1 2 2 2 1 1 2 2 2 2 1 2 2 1 1 2 1 S S S S S S S S S S P:y 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 S -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 12.567 10.544 -6.661 10.544 10.544 -6.661 -6.661 12.567 -14.091 10.544 12.567 10.544 -6.661 -6.661 10.544 10.544 10.544 12.567 -6.661 12.567 12.567 -6.661 -6.661 12.567 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 3 113 28 27 46 26 25 112 51 9 62 47 49 43 113 30 16 44 54 4 3 46 28 27 110 4 12 49 47 40 45 71 87 51 88 54 6 10 43 44 9 85 5 84 86 39 53 73 31 H Cu H H H H H C H H C H H H Cu H H H H H H H H H C H H H H H H C C H C H H H H H H C H C C H H C H 0.811 0.00 198 A 6.96 6.52 6.07 3.53 3.14 2.88 2.74 2.68 2.68 -2.64 2.63 2.63 2.54 2.54 2.39 2.36 2.23 2.20 2.01 1.97 1.88 1.81 1.72 -1.68 1.67 -1.57 1.54 -1.53 1.53 1.50 -1.48 1.45 -1.41 1.37 1.37 1.36 1.32 1.32 1.31 1.18 1.17 1.15 1.13 1.10 1.05 1.02 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 2 1 2 2 2 2 1 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 1 2 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S S S S S S S S P:y S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 12.567 10.544 12.567 10.544 -5.593 12.567 -6.661 12.567 10.544 10.544 -6.661 10.544 10.544 10.544 -6.661 -0.001 10.544 -14.091 10.544 10.544 -6.661 10.544 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 1.00 0.00 1.00 1.00 3 27 28 7 25 5 26 43 22 112 3 46 4 15 45 27 28 47 21 51 44 52 7 110 10 84 45 86 15 61 85 31 73 43 47 39 5 46 22 20 113 44 61 52 21 14 51 40 17 H H H H H H H H H C H H H H H H H H H H H H H C H C H C H C C H C H H H H H H H Cu H C H H H H H H 1.017 0.00 199 A 7.93 7.34 6.39 4.16 3.93 3.86 3.33 3.24 -3.18 2.75 2.62 2.52 2.43 2.22 -2.16 1.86 1.84 -1.81 1.70 1.65 1.63 1.62 1.60 1.60 -1.59 1.52 1.41 1.41 1.41 1.38 -1.38 1.37 1.33 1.32 1.27 1.24 1.22 1.21 -1.21 1.20 1.16 1.11 1.11 -1.11 -1.09 1.07 1.03 1.01 1 1 1 2 2 2 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 2 1 2 1 1 2 2 1 2 3 2 2 1 1 2 2 2 2 1 2 2 1 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S S P:z S S S -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 12.567 10.544 -6.661 -6.661 10.544 -6.661 10.544 12.567 -6.661 10.544 -6.661 -6.661 10.544 11.972 -6.661 10.544 1.324 10.544 10.544 -6.661 -6.661 12.567 10.544 10.544 10.544 -6.661 12.567 11.972 -6.661 10.544 -14.091 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 2.00 39 47 40 39 47 40 22 38 112 10 16 51 5 14 73 45 53 110 22 1 15 5 17 10 97 8 14 4 46 16 97 54 51 113 38 45 48 24 71 1 53 48 13 106 106 41 15 112 H H H H H H H H C H H H H H C H H C H H H H H H C H H H H H C H H Cu H H H H C H H H H C C H H C 1.080 0.00 200 A 11.75 8.61 8.22 4.12 3.70 3.62 2.51 2.49 1.95 -1.79 1.78 1.78 1.74 1.70 1.69 1.66 1.62 1.58 -1.58 1.55 1.50 1.41 1.38 1.34 1.30 1.24 -1.17 1.14 1.13 -1.11 1.10 1.10 1.09 1 1 3 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 2 2 2 1 1 P:y P:x S S S S S S S S S S S S S P:y S S S P:x S S S P:z S S S P:x S S S S P:z -5.593 -5.593 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 -14.091 -6.661 10.544 10.544 -5.593 -6.661 -6.661 12.567 -5.593 -6.661 -6.661 -6.661 -11.559 -6.661 10.544 12.567 -11.559 10.544 12.567 10.544 -6.661 -11.559 0.67 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 2.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 0.67 1.00 1.00 1.00 1.67 1.00 0.00 0.00 1.67 0.00 0.00 0.00 1.00 1.67 62 61 113 53 42 21 41 15 53 110 39 59 7 42 21 60 23 30 59 58 17 52 29 118 37 15 73 119 30 88 7 49 114 C C Cu H H H H H H C H C H H H C H H C C H H H F H H C F H C H H F 1.259 0.00 201 A 11.08 4.46 4.40 3.84 3.81 3.54 3.49 3.27 3.05 3.04 2.18 2.03 1.97 1.86 1.65 1.63 1.50 1.40 1.40 1.39 1.31 1.30 -1.27 1.26 1.26 -1.23 1.22 1.20 1.11 1.11 -1.09 1.08 -1.02 1.02 -1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 1 2 2 2 1 2 P:x S S S S S S S S S S P:y S S S S S P:y S S P:z S S S S S P:x S S S S S S S S -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -11.559 -6.661 12.567 10.544 -6.661 12.567 -5.593 10.544 -6.661 -6.661 12.567 10.544 12.567 -6.661 12.567 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.67 1.00 0.00 0.00 1.00 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 61 37 38 39 41 30 23 24 22 21 34 113 52 9 3 33 35 62 11 30 114 28 71 38 6 88 58 37 27 29 97 39 96 8 100 C H H H H H H H H H H Cu H H H H H C H H F H C H H C C H H H C H C H C 1.293 0.00 202 A 7.72 4.81 4.49 3.35 3.14 3.05 2.99 2.92 2.82 2.76 2.62 2.44 -2.44 2.40 2.33 2.26 2.03 1.99 1.79 1.79 1.77 1.64 1.60 1.56 1.56 1.52 1.52 1.41 1.30 1.28 1.17 1.09 1.03 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 2 1 2 1 2 1 1 2 1 2 2 P:z S S S S S S P:x S S S S S S S S S S S S S S S S S S S S S S S S S -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -14.091 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 10.544 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 2.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 113 10 4 22 15 21 41 61 7 5 37 40 71 24 44 39 10 23 5 62 31 15 22 38 21 8 7 9 11 39 2 11 24 Cu H H H H H H C H H H H C H H H H H H C H H H H H H H H H H H H H 1.320 0.00 203 A 12.15 5.93 5.37 5.11 4.11 3.21 3.17 3.06 2.78 -2.63 2.41 2.34 -2.34 2.31 2.25 1.99 1.90 1.78 1.75 -1.70 1.65 1.34 1.33 1.26 1.26 1.20 1.13 1.12 -1.11 1.09 1.04 1.04 -1.01 1 1 1 1 1 2 1 2 1 2 1 1 2 3 2 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 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 P:x S S S S -6.661 -6.661 -6.661 -14.091 -6.661 10.544 -6.661 10.544 -6.661 12.567 -6.661 -6.661 12.567 1.324 -0.001 -6.661 -6.661 -6.661 10.544 12.567 -6.661 -6.661 -14.091 10.544 -6.661 -6.661 10.544 -6.661 11.972 -6.661 -6.661 -6.661 12.567 1.00 1.00 1.00 2.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 4 53 42 62 30 4 38 53 51 110 21 29 88 113 113 6 39 23 30 59 54 20 61 51 18 14 42 1 59 17 37 11 74 H H H C H H H H H C H H C Cu Cu H H H H C H H C H H H H H C H H H C 1.389 0.00 204 A 9.16 5.92 5.63 4.12 4.04 3.61 -3.18 3.11 2.69 2.64 2.48 2.48 2.39 2.38 2.26 -1.88 1.70 1.70 1.67 1.59 1.55 1.52 1.44 1.42 1.37 -1.23 1.20 -1.18 1.15 1.13 1.11 1.11 -1.09 1.07 1.05 -1.05 1.01 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 2 2 1 1 1 1 2 2 1 2 1 S S P:x 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 -6.661 -6.661 -5.593 -4.834 -6.661 -6.661 12.567 -5.593 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 12.567 10.544 12.567 -6.661 -6.661 -6.661 -14.091 12.567 10.544 -6.661 12.567 -6.661 1.00 1.00 0.67 1.00 1.00 1.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 2.00 0.00 0.00 1.00 0.00 1.00 24 22 61 113 23 9 71 62 24 10 11 3 27 38 37 79 9 15 21 29 11 30 39 22 16 77 10 59 44 48 41 71 73 3 7 78 49 H H C Cu H H C C H H H H H H H C H H H H H H H H H C H C H H H C C H H C H 1.498 0.00 205 A 6.69 4.95 4.72 2.91 2.53 2.34 2.13 2.11 2.07 2.07 1.94 1.79 1.77 1.75 1.53 1.50 1.47 1.45 1.41 1.35 1.34 1.29 1.18 1.15 1.07 -1.06 -1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 1 1 1 2 2 1 1 P:x S S S S P:y S S S S P:y S P:y P:x S S S P:z S P:y P:y S P:y S P:y S S S S -5.593 -6.661 -6.661 -6.661 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -11.559 10.544 -14.091 -6.661 -0.001 10.544 -5.593 -0.001 10.544 -5.593 -6.661 -5.593 12.567 12.567 -6.661 -6.661 0.67 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.67 0.00 2.00 1.00 0.00 0.00 0.67 0.00 0.00 0.67 1.00 0.67 0.00 0.00 1.00 1.00 61 38 4 35 61 62 47 32 40 12 102 54 96 116 38 62 39 113 4 61 113 32 101 53 103 110 112 52 17 C H H H C C H H H H C H C F H C H Cu H C Cu H C H C C C H H 1.545 0.00 206 A 11.30 6.13 5.67 5.05 4.20 3.87 3.39 3.39 2.42 2.25 1.92 1.82 1.82 -1.77 1.75 1.73 1.72 1.71 1.69 -1.63 1.52 1.50 1.44 1.43 -1.41 1.34 1.30 1.29 1.26 1.21 1.18 -1.08 1.08 1.05 1.02 1.02 1.02 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 2 2 S S S S S S S S P:y S S S S S S S P:x P:x S P:z S S P:x S S S S S S S P:x P:z S S P:x S S -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -5.593 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -6.661 -5.593 -5.593 -6.661 11.972 -6.661 -6.661 -5.593 -6.661 12.567 10.544 -6.661 10.544 -6.661 10.544 -5.593 11.972 -6.661 -6.661 -5.593 10.544 10.544 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.67 0.67 1.00 0.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 1.00 1.00 0.67 0.00 0.00 23 25 28 21 23 26 25 38 62 52 28 32 15 78 12 6 61 78 35 82 27 20 63 46 73 26 39 38 16 21 66 78 36 9 64 20 32 H H H H H H H H C H H H H C H H C C H C H H C H C H H H H H C C H H C H H 1.626 0.00 207 A 8.96 8.85 7.82 7.77 5.48 5.33 4.45 3.50 3.08 2.74 1.94 1.74 1.62 -1.50 -1.48 1.41 -1.37 1.35 1.35 1.31 -1.27 -1.24 1.24 -1.23 1.21 1.17 1.13 1.08 1.05 1.04 -1.03 -1.02 1 1 1 1 1 1 2 2 1 2 2 2 1 2 2 1 2 1 1 2 2 2 1 2 1 2 1 1 1 1 2 2 S S S P:y S P:x S S S S S P:z S P:z S S P:z P:y S S P:z S S S P:z S S S S S S P:x -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 10.544 10.544 -6.661 10.544 10.544 -0.001 -6.661 11.972 12.567 -6.661 11.972 -5.593 -6.661 10.544 11.972 12.567 -6.661 12.567 -11.559 -4.834 -6.661 -6.661 -6.661 -6.661 12.567 11.972 1.00 1.00 1.00 0.67 1.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 1.67 1.00 1.00 1.00 1.00 1.00 0.00 0.00 37 36 33 62 32 61 36 37 35 33 32 113 24 94 100 7 100 100 31 35 90 91 41 94 118 113 4 54 46 45 112 94 H H H C H C H H H H H Cu H C C H C C H H C C H C F Cu H H H H C C 1.664 0.00 208 A 8.16 6.02 4.06 3.98 3.83 3.17 2.39 2.34 2.30 2.28 2.22 -2.20 -2.16 2.08 1.92 1.90 1.82 1.81 1.75 1.67 1.64 1.58 1.56 1.51 1.49 1.32 1.25 1.25 -1.24 1.21 1.18 1.16 -1.09 1.08 1.00 1.00 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 2 1 2 1 2 1 1 1 P:z S S S S P:y P:z P:z S S S P:z P:z S S P:y S S P:x S S S S S S P:z P:z S S S S S S S S P:z -0.001 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 10.544 11.972 11.972 -6.661 -6.661 -0.001 -6.661 -6.661 -0.001 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -5.593 -7.381 10.544 12.567 -6.661 10.544 -6.661 12.567 -6.661 -6.661 -5.593 0.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.67 113 49 19 24 16 62 74 111 26 18 49 74 111 46 27 113 50 37 113 16 8 24 25 10 9 62 57 26 71 51 19 38 110 22 20 87 Cu H H H H C C C H H H C C H H Cu H H Cu H H H H H H C N H C H H H C H H C 1.776 0.00 209 A 3.25 2.92 2.85 2.84 2.72 2.69 2.67 2.65 2.51 2.33 2.30 2.28 2.15 2.10 2.09 1.96 1.84 1.84 1.81 1.74 1.57 1.52 1.51 1.50 1.47 1.38 1.38 1.30 1.27 1.25 1.24 1.23 -1.22 1.17 1.16 1.16 1.16 1.14 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 S S S S S P:y P:y S S P:y S P:y S P:y P:y P:z S P:y P:y S S S P:y S S S S P:z P:y P:z P:y S P:x S P:y P:y S S P:z P:y S -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -14.091 -5.593 -5.593 -0.001 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 11.972 10.544 -5.593 -5.593 10.544 -6.661 -5.593 -5.593 -6.661 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 2.00 0.67 0.67 0.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.67 0.67 0.67 0.67 1.00 0.00 0.00 0.67 0.67 0.00 1.00 0.67 0.67 1.00 43 42 51 24 26 97 99 6 27 98 54 92 61 93 91 113 13 100 95 45 4 38 96 12 25 26 10 102 103 96 62 53 110 54 105 94 24 28 109 90 14 H H H H H C C H H C H C C C C Cu H C C H H H C H H H H C C C C H C H C C H H C C H 1.822 0.00 210 A 3.55 3.44 3.37 3.33 3.19 3.18 2.81 2.79 2.67 2.62 2.45 2.29 2.04 2.02 1.94 1.94 1.83 -1.77 1.70 1.58 1.52 1.32 1.26 1.25 1.23 1.20 1.18 1.18 1.14 1.12 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:x S S S P:x S P:x P:x P:x P:x S P:x S S S S S P:z S S S P:x P:x S P:z P:z P:z S S S -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 12.567 -6.661 -5.593 10.544 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 10.544 -6.661 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.00 1.00 0.67 0.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.00 1.00 77 76 75 5 27 52 85 26 86 79 84 80 6 78 28 9 19 110 25 66 52 54 53 64 83 38 78 82 83 23 27 12 C C C H H H C H C C C C H C H H H C H C H H H C C H C C C H H H 1.943 0.00 211 A 7.38 5.26 5.15 4.07 3.37 3.26 2.64 2.57 2.48 2.48 2.44 -2.09 2.00 1.90 1.85 1.82 1.79 1.78 1.74 1.67 1.58 1.56 -1.55 1.55 1.43 1.41 1.40 1.38 1.23 1.22 1.14 1.06 1.05 1.04 1.02 -1.02 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 S S S S S S S S S P:y P:x P:x S S P:x S S S S S S S S P:y P:x S S P:y S S P:y S S P:z S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -5.593 -5.593 11.972 10.544 10.544 -5.593 10.544 -14.091 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -5.593 -5.593 10.544 -6.661 -5.593 -6.661 10.544 -5.593 -6.661 -6.661 -5.593 -6.661 12.567 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.67 0.00 0.00 0.00 0.67 0.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 0.00 1.00 0.67 1.00 0.00 0.67 1.00 1.00 0.67 1.00 0.00 1 36 33 37 51 8 36 43 52 62 61 109 33 37 109 51 61 29 35 20 30 1 110 106 62 52 16 104 46 30 103 42 32 100 41 94 H H H H H H H H H C C C H H C H C H H H H H C C C H H C H H C H H C H C 1.973 0.00 212 A 6.54 4.13 4.11 3.97 3.75 3.68 -3.26 2.98 2.72 2.61 2.54 2.38 2.32 -2.20 2.06 2.06 2.05 2.04 1.99 1.98 1.96 1.96 1.81 -1.66 1.64 1.62 1.55 1.50 1.38 1.38 1.33 1.29 1.27 1.26 -1.18 1.14 1.14 1.10 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 S S S S S S S S P:x S S P:y S S S S S S S S P:z S S S S P:x P:x S S S S S S S P:z S S P:y -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 12.567 10.544 -5.593 -6.661 -6.661 -5.593 -6.661 12.567 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 12.567 10.544 -5.593 -11.559 -6.661 -6.661 -6.661 10.544 -14.091 10.544 -14.091 11.972 -6.661 -6.661 -11.559 1.00 1.00 1.00 1.00 1.00 2.00 0.00 0.00 0.67 1.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 0.67 1.67 1.00 1.00 1.00 0.00 2.00 0.00 2.00 0.00 1.00 1.00 1.67 45 48 11 53 42 61 112 45 62 54 46 62 40 71 31 11 12 7 14 23 61 15 8 109 46 61 116 1 6 44 54 112 53 62 88 29 9 119 H H H H H C C H C H H C H C H H H H H H C H H C H C F H H H H C H C C H H F 2.011 0.00 213 A 5.94 3.61 3.40 2.81 2.79 2.65 2.56 2.55 2.01 1.95 1.74 1.69 1.68 1.42 1.37 -1.37 1.34 1.28 1.26 1.24 1.20 1.19 1.15 1.15 1.11 1.10 -1.09 1.05 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 S S S S S S S P:y S S S S S S P:x P:x P:x P:x S S P:x P:z P:x P:y S S P:x S S P:x S -6.661 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 11.972 -5.593 -5.593 10.544 -6.661 -5.593 -5.593 -5.593 -11.559 -6.661 10.544 11.972 10.544 -6.661 -5.593 -6.661 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 0.67 0.67 0.00 1.00 0.67 0.67 0.67 1.67 1.00 0.00 0.00 0.00 1.00 0.67 1.00 44 62 47 40 35 17 32 62 4 46 49 38 12 18 82 112 86 84 32 24 62 62 65 119 33 35 108 44 54 83 10 H C H H H H H C H H H H H H C C C C H H C C C F H H C H H C H 2.118 0.00 214 A 6.29 3.57 3.51 3.16 2.95 2.70 2.10 2.09 2.07 1.94 1.92 -1.88 1.77 1.72 1.63 1.59 1.57 1.56 -1.55 1.52 1.49 1.47 1.27 1.25 1.24 1.21 1.16 1.07 1.03 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 S S S S S S S P:x S S S S S S S S S S S P:x S P:y S P:x S S S S S S P:y S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 12.567 -6.661 -14.091 -6.661 -6.661 10.544 10.544 12.567 -5.593 -6.661 -5.593 -6.661 -5.593 -4.834 10.544 -6.661 -14.091 -6.661 10.544 -5.593 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 1.00 2.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 0.67 1.00 0.67 1.00 0.00 1.00 2.00 1.00 0.00 0.67 1.00 14 28 27 6 7 54 26 63 25 22 14 72 35 62 33 21 28 27 109 64 9 101 12 68 113 54 4 109 32 21 102 1 H H H H H H H C H H H C H C H H H H C C H C H C Cu H H C H H C H 2.166 0.00 215 A 5.64 4.18 3.89 3.76 3.27 3.27 -2.34 2.00 1.99 1.98 1.90 1.88 1.82 1.74 1.71 1.59 1.49 1.49 1.46 1.36 1.36 1.29 1.28 1.26 1.25 1.25 1.24 1.18 1.16 1.13 -1.11 1.06 1.02 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 S S S S S S S S S S S S S S S P:x P:x S S P:x S P:x P:x S S S P:y P:y P:x P:y S S P:y -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 10.544 -6.661 -6.661 -6.661 -14.091 -6.661 -14.091 -5.593 -5.593 -6.661 10.544 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 10.544 -5.593 -5.593 -5.593 -5.593 12.567 -6.661 -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 2.00 1.00 2.00 0.67 0.67 1.00 0.00 0.67 1.00 0.67 0.67 1.00 1.00 0.00 0.67 0.67 0.67 0.67 0.00 1.00 0.67 19 43 11 27 26 49 74 49 19 13 40 28 61 22 74 70 66 8 27 68 23 69 64 17 38 26 92 91 63 90 73 30 94 H H H H H H C H H H H H C H C C C H H C H C C H H H C C C C C H C 2.213 0.00 216 A 5.29 4.76 4.01 3.50 2.97 2.75 2.63 2.52 2.41 2.40 2.33 2.31 2.26 2.19 2.04 1.92 1.87 -1.87 1.85 1.63 1.58 1.57 1.55 1.55 1.47 1.46 1.43 1.39 1.35 1.26 1.25 1.24 1.17 1.15 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 S S S S P:y P:y S S P:y P:y S P:y S P:y P:y S S S S P:y S P:y S S S P:y S P:y S S S S S S S S -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 12.567 -6.661 -5.593 -6.661 -5.593 10.544 -6.661 10.544 -5.593 10.544 -5.593 10.544 -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.00 1.00 0.67 1.00 0.67 0.00 1.00 0.00 0.67 0.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 48 20 32 35 101 103 44 37 105 104 30 102 39 106 93 8 42 74 5 89 10 92 20 34 48 91 32 94 35 113 19 33 25 28 53 21 H H H H C C H H C C H C H C C H H C H C H C H H H C H C H Cu H H H H H H 2.277 0.00 217 A 12.56 6.28 3.10 2.98 2.80 2.65 2.56 2.34 2.33 -2.27 2.26 2.06 -1.69 1.66 1.62 -1.54 1.49 1.47 1.46 1.44 1.43 -1.41 1.30 1.21 1.10 -1.08 1.08 1.02 1.01 1.01 1.00 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 S S S S S S P:z S S P:y P:y S S S S S S S S S P:x S S P:x S P:x P:x S P:x S P:x -6.661 -6.661 -6.661 10.544 10.544 -6.661 -5.593 -6.661 -6.661 11.972 -5.593 -6.661 12.567 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -5.593 12.567 -14.091 -5.593 -6.661 11.972 -5.593 -6.661 -5.593 -6.661 -5.593 1.00 1.00 1.00 0.00 0.00 1.00 0.67 1.00 1.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 2.00 0.67 1.00 0.00 0.67 1.00 0.67 1.00 0.67 20 17 8 20 17 6 62 25 7 74 74 52 72 21 28 74 12 16 24 14 85 73 72 81 3 73 83 34 63 42 86 H H H H H H C H H C C H C H H C H H H H C C C C H C C H C H C 2.316 0.00 218 A 6.77 6.18 3.81 3.50 3.12 3.05 2.92 2.81 2.67 2.22 2.12 1.91 -1.89 1.84 1.78 1.66 1.56 1.39 -1.36 -1.33 1.33 1.24 1.21 1.18 1.15 1.14 -1.12 1.09 1.04 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 1 2 1 1 1 1 2 2 1 1 1 1 S S S S S S S S S S S S S P:x P:x S S S S S P:x S P:x P:x S S P:x S S S P:x P:x -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -5.593 -5.593 10.544 10.544 -6.661 12.567 12.567 -5.593 10.544 -5.593 -5.593 -6.661 -6.661 11.972 10.544 -6.661 -6.661 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 0.67 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.67 0.67 4 48 11 45 17 46 3 25 14 5 40 24 112 70 111 46 45 7 73 71 81 3 85 62 54 9 111 11 20 22 109 68 H H H H H H H H H H H H C C C H H H C C C H C C H H C H H H C C