AMS 2021.101 r94406 2021-05-14 2024-08-07T17:12:50.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 605.226590 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 32.60000 2.53000 1 3 1653.58481917 4611.55635944 Methanol DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H -0.06710916544068 4.01650087689893 2.62079696876517 adf.R=1.30 H 1.17069832361405 3.11840707651781 3.54564603473859 adf.R=1.30 N 1.91355409921809 4.28806132672812 6.52933918256807 adf.R=1.83 C 3.00402106560513 4.91297217376174 6.92140775439826 adf.R=2.00 C 4.25004222466131 4.2934363344778 7.12469628030271 adf.R=2.00 C 4.57056407133089 2.94107792422644 6.93006680457048 adf.R=2.00 N 3.75289777455516 1.99178229843022 6.478285435078 adf.R=1.83 Cu 1.9471733644855 2.3279801488157 6.084726473243 adf.R=1.883 C 2.937339121472 6.42531532179697 7.1663170030817 adf.R=2.00 F 2.03815070709165 6.7432205760391 8.14425101123306 adf.R=1.72 C 6.01211905264464 2.54681589212071 7.28019663599127 adf.R=2.00 C -1.61388892227671 5.10313557405355 7.23403829618086 adf.R=2.00 F 2.54471439335549 7.08617182081132 6.03675506547655 adf.R=1.72 F 4.13092211344887 6.96971544103467 7.54309058217142 adf.R=1.72 H 5.05238281429181 4.9320388820495 7.47256292814667 adf.R=1.30 F 6.69394217948868 2.08842447621207 6.18938630950726 adf.R=1.72 F 6.04306105138013 1.55975765919054 8.223033267287359 adf.R=1.72 F 6.74758351299555 3.58109687146797 7.78402712251388 adf.R=1.72 C 4.17446050825389 0.64409872420208 6.25335178497256 adf.R=2.00 C 4.69473603484485 0.29080737132563 4.99014230628979 adf.R=2.00 C 3.9558035858752 -0.32116324326119 7.25717747697055 adf.R=2.00 C 5.02810602447847 -1.04709814034895 4.76389489735826 adf.R=2.00 C 4.77761474735856 1.32303464980958 3.88089796753832 adf.R=2.00 C 4.30513875908996 -1.64706187219151 6.98755712225996 adf.R=2.00 C 3.2580916380403 0.05538006785076 8.550837673364059 adf.R=2.00 C 4.84784539717822 -2.01239652507966 5.75547547179053 adf.R=2.00 H 5.43235566217807 -1.34434310788322 3.79499188100975 adf.R=1.30 C 6.03253362094468 1.19171433029348 3.01060367538761 adf.R=2.00 H 4.79889327610416 2.31957568074416 4.34883279218524 adf.R=1.30 C 3.495322367504 1.24188870080937 3.03320429853578 adf.R=2.00 H 4.14537371305879 -2.41061020091234 7.75093931774912 adf.R=1.30 H 3.27928345008611 1.15391255232369 8.634813151568091 adf.R=1.30 C 3.93601319699608 -0.52365115023513 9.798364497931759 adf.R=2.00 C 1.78314944246545 -0.37651866473442 8.46117437169513 adf.R=2.00 H -1.51280228249849 5.81586788826139 3.91060699030064 adf.R=1.30 H 6.08457415493515 2.029838791542 2.29815949218743 adf.R=1.30 H 6.02491792170173 0.25981808359103 2.42376911018872 adf.R=1.30 H 6.9416009059283 1.20176208005847 3.63034821254389 adf.R=1.30 H 3.46234375740527 2.04918489762006 2.28555198910843 adf.R=1.30 H 2.6062867033279 1.33371923088472 3.67826639010153 adf.R=1.30 H 3.43911571029431 0.27131922590669 2.51338851126548 adf.R=1.30 H 3.8759114882665 -1.62320562025231 9.81760276007301 adf.R=1.30 H 3.43874123550252 -0.14831983894211 10.70658481451868 adf.R=1.30 H 4.99709801271781 -0.23651045818008 9.835647912142139 adf.R=1.30 H 1.32181974044777 0.04045398266153 7.55138488781775 adf.R=1.30 H 1.21310368106123 -0.02488290767144 9.33482158304793 adf.R=1.30 H 1.70628629954906 -1.47489215222438 8.40631150369938 adf.R=1.30 C 1.16931590815872 5.26868585366178 3.92226004749341 adf.R=2.00 N 0.08941399220314 1.84209384303522 5.59977184984252 adf.R=1.83 C 0.20449047889475 4.34155817853789 8.84080352939003 adf.R=2.00 C 0.96591460076355 4.05269352385396 3.00365754725108 adf.R=2.00 H 2.18742556172272 5.19868198269738 4.33542927997664 adf.R=1.30 C 1.07481434205716 6.58237297753324 3.13243495038398 adf.R=2.00 H 1.28269553331124 4.55229331430964 8.90673810856739 adf.R=1.30 C 0.03598308326158 2.82129196840021 9.00196081906047 adf.R=2.00 C -0.47896927993179 5.09817254950528 9.987086399693579 adf.R=2.00 H -0.40719830712937 6.18612142044634 9.83653740887112 adf.R=1.30 H 0.00484256228588 4.84390586442104 10.9428589922846 adf.R=1.30 H -1.54372268068907 4.830658607693 10.07483403843592 adf.R=1.30 H -1.01102837849281 2.5211882065491 8.832464612769879 adf.R=1.30 H 0.33339048488503 2.50109311412484 10.01310671731982 adf.R=1.30 H 0.67657735222917 2.28497223574341 8.28692510429706 adf.R=1.30 H 1.87485619049855 6.62735972852317 2.37696345963325 adf.R=1.30 H 1.17531682260944 7.44848788946657 3.80291039570368 adf.R=1.30 H 0.11199295268261 6.6663679239648 2.60418423081523 adf.R=1.30 H 1.65517030200411 4.09425635324989 2.14566801325566 adf.R=1.30 C -0.27157727078996 4.79442515760436 7.46985657184383 adf.R=2.00 C -2.06255929202643 5.46231575158034 5.96149071482559 adf.R=2.00 C -1.15739708318706 5.53160662133191 4.90294922244341 adf.R=2.00 H 5.12170707911389 -3.05208994033066 5.56377561908375 adf.R=1.30 H -3.1177858977656 5.68970881508173 5.79690177157834 adf.R=1.30 C 0.19716476178413 5.2350792688532 5.08912651000002 adf.R=2.00 C 0.62879319961734 4.85491960378132 6.37970365869819 adf.R=2.00 H -2.32899314215062 5.05638668701836 8.05675402187617 adf.R=1.30 H -0.45180780681148 2.69615232806051 5.38581525412684 adf.R=1.30 H -0.41567843921681 1.38288428775797 6.3708048728684 adf.R=1.30 H -0.02050763132454 1.21856492017063 4.78854139997386 adf.R=1.30 End BondOrders 1 51 1.0 2 51 1.0 3 4 1.5 3 73 1.0 4 5 1.5 4 9 1.0 5 6 1.5 5 15 1.0 6 7 1.5 6 11 1.0 7 19 1.0 8 3 1.0 8 7 1.0 8 49 1.0 9 10 1.0 9 13 1.0 9 14 1.0 11 16 1.0 11 17 1.0 11 18 1.0 12 67 1.5 12 68 1.5 12 74 1.0 19 20 1.5 19 21 1.5 20 22 1.5 20 23 1.0 21 24 1.5 21 25 1.0 22 26 1.5 22 27 1.0 23 28 1.0 23 29 1.0 23 30 1.0 24 26 1.5 24 31 1.0 25 32 1.0 25 33 1.0 25 34 1.0 26 70 1.0 28 36 1.0 28 37 1.0 28 38 1.0 30 39 1.0 30 40 1.0 30 41 1.0 33 42 1.0 33 43 1.0 33 44 1.0 34 45 1.0 34 46 1.0 34 47 1.0 35 69 1.0 48 51 1.0 48 52 1.0 48 53 1.0 48 72 1.0 49 75 1.0 49 76 1.0 49 77 1.0 50 54 1.0 50 55 1.0 50 56 1.0 50 67 1.0 51 66 1.0 53 63 1.0 53 64 1.0 53 65 1.0 55 60 1.0 55 61 1.0 55 62 1.0 56 57 1.0 56 58 1.0 56 59 1.0 67 73 1.5 68 69 1.5 68 71 1.0 69 72 1.5 72 73 1.5 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=Methanol cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 605.226590 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5.71 5.17 4.60 4.57 4.28 4.27 3.52 3.36 2.98 2.80 2.80 2.68 1.72 1.64 1.58 1.34 1.27 1.23 1.19 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:z S P:z S P:y S P:z P:y S S S S S S P:z S S S P:z P:y S -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -7.381 -5.593 -6.661 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 2.00 0.67 0.67 1.00 2.00 1.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 53 51 49 48 57 55 50 50 59 52 49 6 52 4 54 56 58 54 14 12 20 40 54 19 C C C C C C C C C C C H C H C C C C H H H N C H -15.622 2.00 34 A 7.58 6.23 5.35 5.12 4.74 4.51 3.21 3.14 2.77 2.56 2.14 2.12 1.83 1.63 1.56 1.49 1.42 1.36 1.29 1.20 1.14 1.14 1.13 1.10 1.09 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y S S S S S P:x S P:x S S P:x S S P:y P:y S S P:y S S P:y S P:x P:x -7.381 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 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F F C F C N F N F C F F F N -15.281 2.00 36 A 5.36 5.09 5.01 3.54 3.23 3.22 3.00 2.98 2.60 2.40 2.17 2.09 2.06 1.98 1.95 1.94 1.75 1.69 1.67 1.65 1.55 1.44 1.31 1.29 1.24 1.16 1.15 1.12 1.06 1.06 1.05 1.05 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 S P:y S S S P:x P:z P:x P:y P:z P:y P:y P:x P:z P:y P:z S P:y S P:y P:z P:x S P:x P:y P:z P:z S S S P:x P:x P:x S -14.091 -7.381 -14.091 -14.091 -14.091 -7.381 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -11.559 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 2.00 1.00 2.00 2.00 2.00 1.00 1.67 0.67 0.67 1.67 0.67 0.67 1.67 1.67 1.67 1.67 2.00 0.67 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 0.67 0.67 0.67 2.00 48 40 55 70 67 39 73 44 45 75 42 46 77 76 74 72 50 51 49 50 49 42 33 46 44 53 69 51 69 66 68 66 45 53 C N C C C N F C C F C C F F F F C C C C C C H C C C C C C C C C C C -15.014 2.00 37 A 15.68 10.85 6.64 5.14 5.11 5.00 4.43 3.87 3.38 2.65 2.61 2.33 2.21 2.17 1.88 1.41 1.40 1.26 1.17 1.16 1.14 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:y P:x P:z P:y P:x P:z P:x P:y P:y P:z S S P:x P:z P:y P:z P:y P:x P:y P:x P:z -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 11.972 -11.559 1.67 1.67 0.67 1.67 0.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.67 1.67 1.67 1.67 0.67 1.67 0.67 0.00 1.67 74 77 45 76 46 77 72 75 73 74 77 74 77 46 73 72 74 45 73 42 45 75 F F C F C F F F F F F F F C F F F C F C C F -14.962 2.00 38 A 17.30 13.89 11.42 7.99 7.42 7.39 7.06 3.65 3.14 2.90 2.58 2.42 1.67 1.50 1.13 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:x P:z P:z P:y P:x P:z P:z P:y S S P:y P:z P:z P:z P:y P:x P:z -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 -11.559 11.972 -5.593 -11.559 -11.559 -5.593 -5.593 1.67 0.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 1.67 0.00 0.67 1.67 1.67 0.67 0.67 72 45 73 73 73 72 74 72 72 73 76 45 46 75 75 45 42 F C F F F F F F F F F C C F F C C -14.945 2.00 39 A 20.29 13.41 13.03 8.69 7.55 5.66 5.06 3.28 2.79 2.41 2.21 1.67 1.34 1.29 1.12 1.07 1.00 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:y P:z P:z P:y P:x P:z P:z S S P:z P:x P:z P:x P:z P:z P:x P:x -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 11.972 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -11.559 1.67 0.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 1.67 0.67 0.67 1.67 1.67 1.67 1.67 76 46 75 75 75 77 76 75 76 46 72 45 46 73 72 77 73 F C F F F F F F F C F C C F F F F -14.861 2.00 40 A 7.06 6.39 6.28 5.94 5.91 5.84 4.91 4.56 4.07 3.54 1.99 1.55 1.51 1.50 1.18 1.16 1.16 1.10 1.10 1.06 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 P:z P:x P:z P:z P:y P:x P:x P:y P:z P:y P:z S S S S P:y S P:x S P:x P:z S -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -14.091 -14.091 -14.091 -30.323 11.972 -30.323 11.972 -14.091 -11.559 -5.593 -14.091 1.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 1.67 1.67 1.67 2.00 2.00 2.00 2.00 0.00 2.00 0.00 2.00 1.67 0.67 2.00 76 74 73 72 46 77 45 74 75 77 77 61 43 60 74 46 77 45 63 75 66 65 F F F F C F C F F F F C C C F C F C C F C C -14.659 2.00 41 A 8.37 8.14 4.08 3.61 3.46 3.30 3.25 3.20 3.02 3.02 2.49 2.01 1.76 1.72 1.70 1.65 1.60 1.53 1.52 1.52 1.39 1.34 1.33 1.32 1.31 1.30 1.30 1.25 1.24 1.21 1.17 1.16 1.14 1.13 1.11 1.11 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 1 S S S S S S S P:x P:x P:z S P:z S S P:x P:x P:z P:x P:z P:z S S S P:x P:x P:z S S S P:x P:z S S S P:y P:y P:x -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 -6.661 -5.593 -7.381 -11.559 -5.593 -5.593 -11.559 -14.091 -6.661 -6.661 -11.559 -5.593 -11.559 -6.661 -6.661 -6.661 -11.559 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 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 1.00 0.67 1.00 1.67 0.67 0.67 1.67 2.00 1.00 1.00 1.67 0.67 1.67 1.00 1.00 1.00 1.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 61 60 67 64 62 65 63 70 69 66 34 60 21 22 47 39 75 68 69 76 43 27 26 74 66 72 1 32 25 77 61 31 24 29 64 46 67 C C C C C C C C C C H C H H C N F C C F C H H F C F H H H F C H H H C C C -14.637 2.00 42 A 8.93 8.85 4.11 3.97 3.83 3.52 3.50 3.40 3.36 3.03 2.56 2.36 1.86 1.86 1.82 1.76 1.56 1.49 1.46 1.38 1.34 1.32 1.32 1.29 1.23 1.22 1.12 1.08 1.04 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:y P:y P:z S P:z P:y S S P:y S S P:z P:y S S S S S S P:y P:x P:z P:z P:y P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.67 0.67 1.67 0.67 0.67 0.67 52 54 55 57 59 56 58 48 49 50 33 52 53 7 5 40 14 20 49 51 12 10 19 15 9 16 77 59 73 54 55 50 C C C C C C C C C C H C C H H N H H C C H H H H H H F C F C C C -13.699 2.00 43 A 6.30 3.92 3.87 3.65 3.58 3.57 3.32 3.28 3.25 2.98 2.68 2.44 1.93 1.90 1.82 1.81 1.77 1.74 1.73 1.71 1.70 1.68 1.62 1.59 1.58 1.55 1.51 1.34 1.32 1.25 1.22 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z S S S P:z P:z S S P:y P:x P:x P:z P:y S P:y P:x P:x S S S S P:z S S S P:z P:z P:y P:y S -7.381 -5.593 -6.661 -5.593 -14.091 -6.661 -14.091 -5.593 -5.593 -14.091 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -14.091 -6.661 -14.091 -5.593 -14.091 -18.911 -14.091 -5.593 -5.593 -5.593 -5.593 -18.911 1.00 0.67 1.00 0.67 2.00 1.00 2.00 0.67 0.67 2.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.00 2.00 1.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 0.67 2.00 39 70 8 69 68 35 47 47 68 67 3 40 66 43 66 48 43 70 60 61 6 53 4 51 49 55 39 42 53 51 42 50 40 N C H C C H C C C C H N C C C C C C C C H C H C C C N C C C C C N -13.587 2.00 44 A 6.28 4.12 3.52 3.41 3.05 3.00 2.88 2.86 2.76 2.68 2.59 2.58 2.07 2.06 1.78 1.73 1.71 1.67 1.59 1.53 1.53 1.50 1.47 1.45 1.44 1.36 1.34 1.34 1.31 1.23 1.23 1.22 1.15 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S S S P:x P:x P:z P:z S P:z S P:y P:y P:x P:y S P:x P:y P:x P:z P:y S S P:y P:z P:z P:z S P:y P:x P:y S P:z -7.381 -5.593 -6.661 -6.661 -14.091 -14.091 -7.381 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -11.559 -11.559 -11.559 -14.091 -11.559 1.00 0.67 1.00 1.00 2.00 2.00 1.00 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 0.67 0.67 2.00 1.00 0.67 0.67 0.67 0.67 2.00 1.67 1.67 1.67 2.00 1.67 40 48 6 4 53 51 39 44 49 53 55 51 44 42 50 70 45 8 46 43 76 50 52 68 35 54 68 69 47 47 72 77 74 67 73 N C H H C C N C C C C C C C C C C H C C F C C C H C C C C C F F F C F -13.458 2.00 45 A 9.31 8.55 5.19 5.04 4.93 3.50 3.13 3.00 2.74 2.52 2.23 2.17 2.14 1.86 1.79 1.75 1.60 1.59 1.54 1.35 1.32 1.28 1.21 1.20 1.20 1.20 1.18 1.14 1.11 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z P:x P:x S S S S P:y S P:z P:y P:x S P:y S S S S P:x S S P:z P:z S P:x P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -6.661 -6.661 -5.593 -6.661 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 2.00 0.67 0.67 0.67 2.00 0.67 2.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 60 61 66 69 70 67 47 68 21 22 65 63 64 47 66 63 60 62 62 68 64 31 1 65 26 25 41 69 35 61 65 C C C C C C C C H H C C C C C C C C C C C H H C H H N C H C C -13.384 2.00 46 A 9.09 9.08 5.32 5.32 4.58 3.41 3.35 2.92 2.85 2.81 2.16 2.09 1.68 1.66 1.65 1.64 1.63 1.57 1.51 1.50 1.40 1.30 1.27 1.26 1.26 1.25 1.22 1.20 1.18 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z P:y P:y S S S S P:y S P:x S S S P:x P:x P:z S S S P:y S P:z P:z P:y P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 54 52 49 50 48 55 53 51 7 5 56 58 52 51 59 59 53 57 56 57 50 10 15 14 54 20 58 49 58 56 C C C C C C C C H H C C C C C C C C C C C H H H C H C C C C -12.756 2.00 47 A 26.03 9.42 5.82 5.26 4.84 3.72 3.68 2.05 2.00 1.84 1.61 1.52 1.39 1.30 1.27 1.27 1.08 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y S P:y P:x P:y P:x S P:x P:y P:y S P:z P:y S P:x S P:z -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -7.381 -5.593 10.544 -11.559 -11.559 -6.661 -7.381 -14.091 -11.559 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.67 1.00 0.67 0.00 1.67 1.67 1.00 1.00 2.00 1.67 41 36 44 42 43 43 38 76 39 70 36 75 72 37 40 42 73 N H C C C C H F N C H F F H N C F -12.670 2.00 48 A 45.93 17.31 7.52 3.44 3.31 1.94 1.53 1.47 1 1 1 2 1 1 1 2 P:z S S S P:y S P:x S -7.381 -6.661 -6.661 10.544 -7.381 -6.661 -7.381 10.544 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 41 37 38 37 41 36 41 38 N H H H N H N H -12.625 2.00 49 A 25.14 8.79 8.07 5.15 5.03 4.66 4.55 2.38 1.98 1.96 1.88 1.82 1.80 1.27 1.19 1.18 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 P:y S S P:y P:z P:y P:x P:x P:y P:x S S P:x P:x P:z P:y -7.381 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -11.559 -7.381 10.544 10.544 -7.381 -11.559 -11.559 -11.559 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.67 1.00 0.00 0.00 1.00 1.67 1.67 1.67 41 38 36 44 41 43 42 43 72 41 38 36 40 76 73 73 N H H C N C C C F N H H N F F F -12.412 2.00 50 A 6.27 4.37 4.20 4.12 4.00 3.76 3.54 3.26 2.91 2.66 2.57 2.22 2.14 2.11 2.00 1.98 1.84 1.71 1.61 1.56 1.50 1.38 1.35 1.11 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 1 P:z P:x P:x P:z P:z P:z P:x P:z P:z P:x P:y P:y P:z P:z P:z P:z P:y P:z P:y P:z P:x S P:x P:z P:x P:z -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -7.381 -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 -6.661 -5.593 -5.593 -5.593 -5.593 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 70 61 60 67 39 69 66 41 48 68 54 52 40 55 49 66 50 47 51 42 47 37 69 65 64 44 C C C C N C C N C C C C N C C C C C C C C H C C C C -12.336 2.00 51 A 5.93 4.90 4.64 4.14 4.11 3.95 3.89 3.65 3.52 2.57 2.36 2.32 2.23 2.16 2.03 1.93 1.73 1.69 1.55 1.41 1.26 1.14 1.04 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:z P:y P:z P:y P:z P:z P:z P:x P:x P:x P:z P:z P:z P:x P:y P:y P:z P:z P:z P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 48 54 55 50 49 52 70 51 40 67 69 60 66 61 53 39 50 68 49 53 66 58 47 44 47 76 C C C C C C C C N C C C C C C N C C C C C C C C C F -12.056 2.00 52 A 8.83 6.04 6.01 4.17 2.76 2.67 2.53 2.51 2.12 1.83 1.64 1.49 1.49 1.36 1.34 1.24 1.23 1.22 1.21 1.13 1.11 1.10 1.09 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x S P:z P:y P:y S P:x S P:z P:y P:x P:x P:x P:x P:z P:z S P:y P:y S P:z P:y P:z P:y -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -7.381 -18.911 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -18.911 -5.593 -5.593 -5.593 -11.559 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 2.00 0.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 1.67 55 33 67 34 51 52 53 3 40 40 68 77 77 43 47 60 54 53 48 49 56 39 47 43 61 74 C H C H C C C H N N C F F C C C C C C C C N C C C F -11.883 2.00 53 A 8.66 6.96 5.07 4.10 3.80 2.40 1.89 1.67 1.62 1.62 1.49 1.44 1.43 1.35 1.32 1.31 1.25 1.25 1.24 1.20 1.12 1.09 1.06 1.05 1.04 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y S P:x P:x P:z P:x P:y P:y P:y P:z P:x P:x P:x P:y S P:y P:x S S P:z P:z S P:y S P:y -5.593 -6.661 -5.593 -6.661 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -14.091 -7.381 -5.593 -18.911 -18.911 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 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 0.67 1.67 2.00 1.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 2.00 0.67 67 34 55 33 40 39 61 60 70 44 52 68 42 69 47 77 67 39 48 39 40 47 60 69 43 66 53 C H C H N N C C C C C C C C C F C N C N N C C C C C C -11.613 2.00 54 A 11.08 10.92 8.54 6.38 5.16 5.06 4.72 3.72 3.27 3.07 3.01 2.85 2.43 2.26 2.22 2.20 1.84 1.57 1.47 1.09 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:z P:y P:y P:x P:x P:z P:x P:y P:z P:x P:x P:y S P:x P:y P:x P:z P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -11.559 -11.559 -7.381 -11.559 -11.559 -5.593 -11.559 -6.661 -5.593 -5.593 -7.381 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 0.67 1.67 1.00 0.67 0.67 1.00 1.67 1.67 75 73 76 72 76 74 72 40 77 72 75 39 77 76 43 73 3 48 70 41 75 73 F F F F F F F N F F F N F F C F H C C N F F -11.542 2.00 55 A 39.84 16.72 11.47 10.80 5.46 3.25 2.13 1.13 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:x P:x D:xz -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 33.273 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 74 73 72 72 73 72 74 45 F F F F F F F C -11.533 2.00 56 A 34.74 19.80 12.30 10.24 3.08 2.59 2.44 1.85 1.62 1.28 1.05 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:x P:y P:y P:x P:z P:z P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 77 75 76 76 77 75 77 72 72 74 73 F F F F F F F F F F F -11.516 2.00 57 A 18.14 17.93 11.75 9.81 9.30 9.23 4.35 2.97 2.58 2.14 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:y P:x P:z P:x P:y P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 75 73 74 72 76 77 72 76 72 76 F F F F F F F F F F -11.396 2.00 58 A 12.86 7.36 5.32 4.90 3.20 2.97 2.92 2.88 2.42 1.93 1.88 1.77 1.46 1.13 1.11 1.08 1.07 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:x P:y P:z P:y P:z P:y P:z P:x S S P:z P:x P:z P:y -11.559 -7.381 -11.559 -7.381 -11.559 -7.381 -11.559 -11.559 -7.381 -5.593 -11.559 -5.593 -11.559 -6.661 -6.661 -5.593 -11.559 -5.593 -5.593 1.67 1.00 1.67 1.00 1.67 1.00 1.67 1.67 1.00 0.67 1.67 0.67 1.67 1.00 1.00 0.67 1.67 0.67 0.67 77 40 74 39 77 41 75 76 40 54 76 59 75 33 13 52 76 64 52 F N F N F N F F N C F C F H H C F C C -11.246 2.00 59 A 5.56 4.00 3.55 3.05 2.57 2.17 2.17 1.95 1.94 1.86 1.85 1.77 1.67 1.65 1.62 1.59 1.57 1.56 1.53 1.44 1.34 1.30 1.29 1.22 1.17 1.16 1.10 1.07 1.07 1.06 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y S S S P:x P:y P:x S P:y S P:y P:x S P:y P:y S S P:x P:z P:x P:z S S P:x P:y P:x P:z S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -11.559 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -11.559 -5.593 -5.593 -14.091 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.67 0.67 0.67 0.67 1.00 1.00 0.67 1.67 0.67 0.67 2.00 61 64 60 54 52 28 8 35 62 57 73 4 59 22 62 43 6 65 64 3 2 72 47 57 68 21 13 65 76 59 53 68 C C C C C H H H C C F H C H C C H C C H H F C C C H H C F C C C -11.167 2.00 60 A 5.64 4.53 3.17 2.95 2.95 2.82 2.81 2.76 2.72 2.65 2.45 2.21 2.08 2.03 1.94 1.85 1.72 1.64 1.58 1.55 1.53 1.41 1.29 1.22 1.19 1.13 1.13 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:z S P:y P:z P:z P:x S S P:x P:y P:z P:x P:y P:y P:y S P:x S P:y P:z P:z S P:x S S -11.559 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -11.559 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -14.091 -11.559 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 1.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.67 1.00 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 2.00 1.67 1.00 0.67 0.67 0.67 2.00 0.67 2.00 2.00 74 8 52 68 35 39 61 64 77 6 4 61 54 47 60 77 57 70 70 74 27 66 53 51 47 65 68 67 F H C C H N C C F H H C C C C F C C C F H C C C C C C C -11.041 2.00 61 A 7.37 5.12 4.61 4.39 4.05 3.62 3.55 3.25 3.17 2.87 2.77 2.70 2.15 1.79 1.74 1.46 1.45 1.42 1.42 1.29 1.19 1.18 1.17 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:z S P:x P:x P:z P:z S S S P:y S S P:z P:z P:z P:z S P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 47 60 69 62 63 68 61 35 65 66 64 60 32 31 25 63 27 1 66 69 68 62 29 39 53 C C C C C C C H C C C C H H H C H H C C C C H N C -11.002 2.00 62 A 6.71 4.51 4.50 4.24 3.78 3.65 3.45 3.32 2.44 2.43 2.02 2.00 1.96 1.92 1.88 1.79 1.65 1.63 1.47 1.46 1.27 1.24 1.23 1.23 1.22 1.13 1.10 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 P:y P:y P:y P:y P:z P:y P:y P:z P:y S P:y S P:z P:x S P:z P:z P:z S S P:z P:z S P:y P:x P:y P:x S P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 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61 75 39 64 51 61 18 63 76 17 C C H C C C H H C C F H C C H C N H C F N C C C H C F H -10.866 2.00 64 A 6.38 6.32 6.03 4.92 4.60 4.57 4.15 2.67 2.60 2.55 2.27 2.18 2.12 1.91 1.82 1.58 1.58 1.58 1.52 1.48 1.46 1.43 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y S P:y S S S P:z P:y P:x P:x P:y P:y P:z P:x S P:y P:y S P:z P:z -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -11.559 -11.559 0.67 0.67 0.67 0.67 1.00 1.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.67 0.67 1.00 1.67 1.67 52 57 56 65 11 72 13 23 28 56 64 61 58 39 54 59 64 18 74 61 17 75 73 C C C C H F H H H C C C C N C C C H F C H F F -10.814 2.00 65 A 6.97 5.77 4.42 3.76 3.43 3.39 3.37 3.32 3.21 2.99 2.96 2.75 2.56 2.46 2.45 2.34 2.17 2.04 1.33 1.18 1.16 1.15 1.10 1.09 1.08 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:y S P:z P:z P:z P:y P:z S P:x P:y S P:z P:x S P:z P:z P:x P:x P:y P:y P:x P:x P:z -11.559 -11.559 -5.593 -5.593 -11.559 -6.661 -5.593 -5.593 -11.559 -5.593 -11.559 -6.661 -11.559 -5.593 -6.661 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.67 1.67 0.67 0.67 1.67 1.00 0.67 0.67 1.67 0.67 1.67 1.00 1.67 0.67 1.00 1.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 73 73 62 58 72 30 60 63 72 63 74 2 76 54 17 75 59 18 70 67 54 60 59 58 68 66 42 F F C C F H C C F C F H F C H F C H C C C C C C C C C -10.767 2.00 66 A 7.78 5.02 5.02 4.99 4.92 4.33 4.26 3.57 3.54 3.45 3.35 3.31 2.94 2.38 2.15 2.02 1.79 1.72 1.60 1.32 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:x P:y P:y P:x P:x P:x P:x P:x P:y P:y P:y P:x P:x S P:z P:y P:y -11.559 -11.559 -11.559 -6.661 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.00 1.67 0.67 1.67 1.67 1.67 1.67 1.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 77 75 74 3 76 55 76 77 74 73 72 43 40 48 43 67 39 33 51 53 52 F F F H F C F F F F F C N C C C N H C C C -10.727 2.00 67 A 10.95 9.09 6.69 3.92 3.76 3.43 3.14 2.92 2.81 1.87 1.71 1.55 1.48 1.46 1.46 1.43 1.31 1.25 1.17 1.12 1.11 1.09 1.06 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:x P:x P:z P:z P:z P:z P:y P:z P:x P:y P:x P:z P:z P:y P:x P:y S P:z P:x P:z P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 0.67 0.67 75 76 72 73 77 75 76 77 56 74 54 53 52 58 49 72 48 51 59 73 11 55 58 63 65 F F F F F F F F C F C C C C C F C C C F H C C C C -10.717 2.00 68 A 17.00 6.03 4.48 3.97 3.43 3.07 2.51 2.49 2.47 2.23 2.10 1.88 1.84 1.80 1.67 1.58 1.54 1.51 1.44 1.16 1.14 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:y P:x P:y P:x P:x P:y P:z P:y P:x P:y P:y P:y P:x P:x S S P:x P:z P:z -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -7.381 -11.559 -7.381 -5.593 -5.593 -11.559 -11.559 -5.593 -7.381 -11.559 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 1.67 1.67 1.67 0.67 1.67 0.67 0.67 1.00 1.67 1.00 0.67 0.67 1.67 1.67 0.67 1.00 1.67 1.00 1.00 1.00 0.67 0.67 0.67 74 74 77 67 77 70 55 39 72 39 68 48 73 73 42 40 75 40 34 8 58 51 66 F F F C F C C N F N C C F F C N F N H H C C C -10.611 2.00 69 A 7.08 5.98 4.51 3.58 3.41 2.80 2.68 2.55 2.50 2.49 2.39 2.11 2.11 1.98 1.94 1.90 1.89 1.79 1.75 1.63 1.58 1.56 1.53 1.53 1.47 1.40 1.35 1.34 1.21 1.21 1.20 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:z S P:y P:y P:z P:y P:z S S S P:x P:z P:z P:x P:x P:y P:y P:z P:z P:z P:z P:z P:z S P:z S P:x S P:z -11.559 -11.559 -11.559 -11.559 -11.559 -6.661 -5.593 -5.593 -5.593 -11.559 -11.559 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 1.67 1.67 1.67 1.67 1.67 1.00 0.67 0.67 0.67 1.67 1.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 73 72 75 76 72 2 62 65 42 73 74 18 28 13 58 44 59 57 64 63 59 77 76 60 43 62 39 23 52 30 56 17 57 F F F F F H C C C F F H H H C C C C C C C F F C C C N H C H C H C -10.484 2.00 70 A 11.21 6.50 3.50 2.78 2.76 2.57 2.56 2.08 2.05 1.98 1.94 1.87 1.86 1.75 1.66 1.64 1.54 1.43 1.30 1.30 1.28 1.27 1.22 1.20 1.19 1.19 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:x P:z P:y P:y P:x P:z P:y P:x P:z P:x P:x P:y S P:y P:y P:y P:x S P:z S S S S P:y -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -14.091 -6.661 -5.593 1.67 1.67 0.67 0.67 1.67 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11 62 52 64 28 58 30 54 76 18 23 60 54 76 63 F F F C H C C F C C C H F C F H C C C H C H C F H H C C F C -10.281 2.00 72 A 10.25 10.10 9.01 6.60 6.08 5.47 4.23 4.21 3.70 3.62 3.25 3.00 2.34 2.22 2.14 2.04 1.83 1.49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:z D:x2-y2 P:z P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -11.559 -7.381 -11.559 -11.559 -5.278 -11.559 -11.559 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.67 1.67 2.00 1.67 1.67 0.67 73 72 77 74 76 75 77 72 40 73 74 39 76 75 71 73 75 42 F F F F F F F F N F F N F F Cu F F C -10.238 2.00 73 A 6.38 5.68 5.09 3.85 3.37 2.95 2.91 2.76 2.34 2.32 2.23 1.94 1.65 1.64 1.61 1.59 1.58 1.56 1.56 1.43 1.41 1.41 1.28 1.17 1.16 1.15 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 P:y P:z P:z P:x P:z P:y P:z P:x P:x P:z P:y S P:x P:z S P:y P:x S S P:z P:z P:z P:y P:y P:y P:y S P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -11.559 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.67 0.67 1.67 1.00 0.67 60 62 63 54 58 69 57 52 50 59 72 32 59 56 29 61 49 19 16 65 54 64 42 74 66 73 31 59 C C C C C C C C C C F H C C H C C H H C C C C F C F H C -10.110 2.00 74 A 5.38 4.91 4.61 3.95 3.79 3.64 3.32 3.31 3.09 2.87 2.78 2.75 2.51 2.47 2.06 1.78 1.57 1.52 1.39 1.38 1.36 1.33 1.21 1.19 1.18 1.14 1.12 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y P:x P:z P:z P:z P:x P:x P:z P:z S S P:y S P:z P:z S P:x S P:y S S P:y S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -11.559 -11.559 -6.661 -11.559 -6.661 -11.559 -6.661 -6.661 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.67 1.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.00 0.67 1.00 0.67 61 62 64 65 60 73 57 72 74 64 52 63 56 27 26 64 28 73 76 24 72 32 75 29 1 66 25 69 C C C C C F C F F C C C C H H C H F F H F H F H H C H C -10.054 2.00 75 A 8.41 5.85 5.10 4.87 3.84 3.63 3.41 3.35 2.65 2.61 2.54 2.40 2.36 2.25 1.99 1.98 1.79 1.77 1.75 1.67 1.65 1.53 1.38 1.27 1.24 1.14 1.13 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:x P:x P:z P:x P:y P:z P:x P:z P:z P:z P:z P:z P:x P:y S P:y P:x S S P:z S S S P:z -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -11.559 1.67 1.67 0.67 1.67 0.67 0.67 0.67 1.67 1.67 0.67 1.67 0.67 1.67 1.67 0.67 1.67 1.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.67 75 76 57 77 54 52 58 76 76 59 73 56 74 72 62 75 72 60 16 59 59 19 20 63 12 9 14 73 F F C F C C C F F C F C F F C F F C H C C H H C H H H F -9.966 2.00 76 A 8.71 8.34 6.38 5.26 4.41 3.53 3.34 3.01 2.89 2.41 2.22 2.13 2.11 1.62 1.40 1.35 1.24 1.23 1.21 1.21 1.20 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S P:y P:x P:x P:x P:y P:y P:y P:x P:z P:z P:z P:x P:y P:z P:y S P:x P:x P:y P:z S P:x -6.661 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -11.559 -14.091 -11.559 -11.559 -5.593 -5.593 10.544 -5.593 1.00 1.67 1.67 0.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 1.67 2.00 1.67 1.67 0.67 0.67 0.00 0.67 3 77 76 43 75 72 73 43 74 56 75 57 52 74 63 76 43 73 77 61 65 3 42 H F F C F F F C F C F C C F C F C F F C C H C -9.947 2.00 77 A 23.44 21.23 13.80 10.96 2.25 1.75 1.50 1.43 1.39 1.38 1.34 1.33 1.32 1.25 1.25 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:z P:z P:z P:y P:y P:x P:z P:y P:z P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 0.67 0.67 1.67 1.67 1.67 0.67 0.67 73 74 72 72 75 77 62 73 61 60 74 76 76 63 64 F F F F F F C F C C F F F C C -9.904 2.00 78 A 19.09 18.60 10.32 9.51 3.66 3.63 2.66 2.49 2.44 1.66 1.49 1.36 1.20 1.10 1.09 1.08 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:z P:x P:x P:x P:z P:x P:y P:z S P:z P:z S -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 1.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 0.67 0.67 0.67 0.67 1.00 1.67 0.67 1.00 77 75 76 76 57 75 52 77 56 54 59 58 14 74 59 20 F F F F C F C F C C C C H F C H -9.867 2.00 79 A 23.46 4.84 4.27 3.95 3.09 2.82 2.64 2.29 2.22 2.16 2.09 1.66 1.60 1.47 1.42 1.29 1.25 1.20 1.10 1.03 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y P:x P:x P:y P:x S P:x P:y S D:z2 P:y S P:y P:z D:x2-y2 P:x P:x -7.381 -11.559 -4.834 -11.559 -5.593 -11.559 -7.381 -11.559 -6.661 -5.593 -5.593 -18.911 -5.278 -11.559 -6.661 -5.593 -7.381 -5.278 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57 8 67 4 72 6 32 62 35 65 56 62 12 19 74 64 75 10 C N C N C C C C F C C F C H C H C H F H H C H C C C H H F C F H -9.624 2.00 81 A 8.45 6.09 5.49 4.60 4.52 3.39 3.24 2.96 2.33 2.16 1.88 1.86 1.82 1.82 1.77 1.69 1.62 1.53 1.37 1.24 1.20 1.18 1.13 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:x S S S S S P:x P:z P:z P:y P:y P:z P:x P:y P:y P:z S S P:z P:y -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 65 63 25 67 41 34 24 31 35 29 64 65 68 57 56 62 66 47 70 53 26 10 55 66 C C H C N H H H H H C C C C C C C C C C H H C C -9.595 2.00 82 A 6.52 4.74 4.43 3.73 3.46 3.24 3.24 3.16 2.91 2.86 2.55 2.26 2.25 2.18 1.99 1.90 1.87 1.84 1.60 1.59 1.41 1.36 1.29 1.29 1.20 1.20 1.19 1.17 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:z P:z P:z S P:z P:x P:z P:z P:x S P:y S P:y P:z S S P:z S P:x P:y S S P:y S P:x P:x -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -7.381 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -7.381 -5.593 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 63 8 31 47 64 67 27 53 62 68 51 64 34 57 6 68 55 4 26 40 12 67 59 29 1 58 19 41 69 C H H C C C H C C C C C H C H C C H H N H C C H H C H N C -9.536 2.00 83 A 11.19 8.91 7.53 5.49 5.09 4.61 4.10 3.16 2.27 2.23 1.91 1.65 1.36 1.34 1.31 1.29 1.28 1.17 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S S S S P:y P:z P:y P:x P:x P:y P:x S P:y S S P:x -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 58 56 15 55 33 10 16 9 59 58 50 53 41 49 48 34 51 20 6 67 C C H C H H H H C C C C N C C H C H H C -9.486 2.00 84 A 10.46 6.22 6.05 4.99 4.98 4.80 3.78 3.04 3.03 2.92 2.54 2.51 2.46 2.38 1.82 1.44 1.39 1.24 1.12 1.09 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:z P:x P:z P:z S S S P:x S P:z P:z P:y P:y P:y S P:y P:x P:x P:y -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -7.381 -6.661 -7.381 -7.381 -5.593 -11.559 -5.593 -6.661 -11.559 -11.559 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.67 0.67 1.00 1.67 1.67 0.67 0.67 62 1 57 42 63 44 43 32 14 31 41 12 39 40 56 72 58 10 73 76 66 50 C H C C C C C H H H N H N N C F C H F F C C -9.470 2.00 85 A 7.06 6.45 5.32 4.54 4.52 4.12 3.07 3.01 2.58 2.29 2.19 2.03 1.89 1.81 1.69 1.60 1.55 1.54 1.51 1.42 1.39 1.35 1.30 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 P:x P:y P:x S S S P:z P:x P:x S P:y P:z S P:z S P:z P:z P:z S S P:y P:y P:z S P:x -7.381 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -7.381 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 41 59 64 20 19 26 59 65 62 33 58 43 25 42 27 39 40 44 4 1 51 55 64 15 63 N C C H H H C C C H C C H C H N N C H H C C C H C -9.376 2.00 86 A 9.33 5.78 5.28 4.77 3.91 3.71 3.24 2.92 2.68 2.56 2.17 2.05 2.03 1.92 1.86 1.68 1.67 1.36 1.30 1.29 1.27 1.20 1.17 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x S S P:x S S S P:y P:y S P:x S P:y S S S S S S P:x P:y P:y S -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 57 59 62 14 20 64 12 1 26 58 56 33 63 19 53 10 6 32 15 34 27 65 51 55 31 C C C H H C H H H C C H C H C H H H H H H C C C H -9.241 2.00 87 A 5.89 5.71 5.11 4.89 4.36 4.20 3.86 3.82 3.77 3.15 3.03 2.87 2.85 2.56 2.49 1.96 1.82 1.54 1.49 1.39 1.29 1.27 1.24 1.13 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 P:x S P:z P:z P:x P:z P:x P:y S S S P:z S S P:y S P:y S P:x S S P:z S P:y P:z S -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -6.661 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 65 24 68 47 63 65 64 56 35 8 29 67 26 25 57 9 59 14 62 1 20 51 10 58 40 31 C H C C C C C C H H H C H H C H C H C H H C H C N H -9.167 2.00 88 A 7.09 6.96 4.95 4.94 4.79 4.32 3.29 3.02 2.91 2.47 2.46 2.37 2.22 2.17 1.73 1.60 1.50 1.49 1.48 1.46 1.44 1.40 1.37 1.36 1.16 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z S S S S P:z P:z P:z S P:z P:z P:z S P:z P:y S P:z S S P:z S P:y P:x P:y -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -7.381 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 56 51 53 4 9 6 16 42 58 55 35 68 43 47 10 44 58 8 65 29 24 39 14 57 63 53 C C C H H H H C C C H C C C H C C H C H H N H C C C -9.112 2.00 89 A 5.74 3.98 3.43 3.28 3.23 3.11 3.06 2.77 2.50 2.42 2.39 2.15 1.95 1.87 1.76 1.67 1.56 1.44 1.42 1.35 1.33 1.32 1.28 1.24 1.23 1.23 1.22 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 1 1 1 1 1 1 P:x S P:z P:x S P:z P:y S P:x P:z P:x P:y P:x P:z S S P:x P:y S P:y P:z P:y P:x P:z P:y S P:y P:y P:x -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -11.559 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 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.67 0.67 0.67 0.67 1.00 0.67 1.00 1.67 41 29 63 70 16 65 39 24 40 58 63 48 58 56 30 9 43 69 23 65 66 74 49 50 70 3 67 40 77 N H C C H C N H N C C C C C H H C C H C C F C C C H C N F -9.033 2.00 90 A 4.49 4.22 3.84 3.25 3.10 3.05 3.00 2.50 2.46 2.34 2.34 2.16 2.15 1.85 1.81 1.67 1.67 1.64 1.59 1.58 1.55 1.53 1.49 1.48 1.39 1.36 1.31 1.23 1.18 1.17 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S S S P:z P:x P:x P:x P:x P:y P:y P:x S P:x S P:z P:x S P:z P:y P:y S P:y P:x P:y P:y P:y P:y P:x -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -6.661 -5.593 -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 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 65 63 56 24 29 9 16 58 58 48 49 70 48 70 55 17 53 11 50 40 23 66 67 69 30 47 51 65 56 43 68 50 C C C H H H H C C C C C C C C H C H C N H C C C H C C C C C C C -8.758 2.00 91 A 4.77 4.24 4.04 3.87 3.72 3.45 3.19 2.62 2.62 2.37 2.30 2.23 2.21 2.19 2.12 1.99 1.85 1.82 1.68 1.46 1.43 1.42 1.39 1.36 1.32 1.26 1.25 1.14 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z S S S P:y P:y P:y S P:z S P:z P:y P:x P:y P:z P:z S S P:y S D:x2-y2 P:z P:z P:y P:z P:z P:x -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -6.661 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 64 67 41 62 32 27 2 68 63 66 28 61 13 59 47 56 69 60 57 12 19 39 18 71 54 52 62 65 58 55 C C N C H H H C C C H C H C C C C C C H H N H Cu C C C C C C -8.660 2.00 92 A 5.10 4.50 4.44 4.22 4.02 3.23 3.15 3.11 3.04 3.04 2.93 2.92 2.79 2.53 2.53 2.00 1.83 1.54 1.40 1.25 1.24 1.11 1.06 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:z P:x P:z S P:z P:z P:x P:z P:z P:z S P:x P:x S S P:z P:x P:z S P:y P:x -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -7.381 -6.661 -6.661 -5.593 -11.559 -5.593 -6.661 -5.593 -5.593 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.67 0.67 1.00 0.67 0.67 40 55 39 51 59 50 64 19 44 65 53 61 42 40 27 66 41 18 24 66 76 62 28 53 49 N C N C C C C H C C C C C N H C N H H C F C H C C -8.632 2.00 93 A 5.80 4.24 3.96 3.91 3.72 3.42 3.40 2.68 2.36 2.22 2.08 1.99 1.87 1.86 1.69 1.65 1.62 1.52 1.46 1.37 1.24 1.21 1.13 1.13 1.11 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 P:z S P:y P:z P:z S P:z P:y P:z S P:z P:y P:x P:z S P:z P:z S P:y P:y S P:y P:x P:z S P:x P:z P:y -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 57 12 49 39 52 13 40 67 56 32 42 47 56 59 9 62 44 18 59 68 20 51 62 54 7 55 64 58 C H C N C H N C C H C C C C H C C H C C H C C C H C C C -8.574 2.00 94 A 5.39 4.25 3.93 3.29 2.82 2.59 2.56 2.33 2.25 2.16 2.04 1.94 1.92 1.81 1.80 1.80 1.77 1.71 1.45 1.39 1.38 1.25 1.23 1.22 1.21 1.16 1.08 1.07 1.05 1.04 1.04 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:z S S P:y P:x P:z P:z P:y P:y P:x S P:x P:z S P:x P:x P:z P:x P:z P:y S P:z S P:y S P:z P:x P:z P:x -7.381 -7.381 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 1.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 40 39 42 39 58 14 5 50 41 54 44 40 57 40 10 69 56 16 53 75 52 44 63 72 26 50 11 68 22 60 51 59 55 N N C N C H H C N C C N C N H C C H C F C C C F H C H C H C C C C -8.531 2.00 95 A 6.27 5.41 5.00 4.99 4.99 4.42 4.18 4.15 4.14 4.02 3.72 3.56 3.54 3.35 3.10 2.97 2.93 2.72 2.26 2.11 1.86 1.45 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x S S P:x S P:y S S S P:x P:y P:z S P:y S P:x P:x P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 63 65 62 58 56 30 23 57 11 60 18 2 17 52 64 59 28 61 13 54 59 64 54 C C C C C H H C H C H H H C C C H C H C C C C -8.393 2.00 96 A 5.98 5.64 4.99 4.54 4.51 4.16 2.55 2.24 2.07 2.04 1.85 1.54 1.47 1.45 1.39 1.31 1.31 1.28 1.24 1.19 1.13 1.10 1.09 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 1 1 1 P:y P:y P:y P:y D:x2-y2 S P:x P:z P:x S P:z P:y P:x P:y S P:y P:x P:z P:y P:x P:y S P:x P:x S P:y -5.593 -7.381 -5.593 -5.593 -5.278 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -11.559 0.67 1.00 0.67 0.67 2.00 1.00 1.00 0.67 0.67 1.00 0.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.67 64 39 61 65 71 23 40 62 55 30 60 72 53 62 25 42 51 63 60 66 63 22 56 44 26 73 C N C C Cu H N C C H C F C C H C C C C C C H C C H F -8.362 2.00 97 A 6.73 6.01 5.84 5.82 4.87 4.80 4.66 4.46 3.39 3.24 3.23 3.13 2.80 2.67 2.50 2.35 2.28 2.14 1.95 1.87 1.68 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x S S P:y P:x S P:y P:y S P:x P:x S S S P:y S P:z P:y P:x P:z P:z -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 58 62 59 17 30 63 54 18 60 65 2 57 56 23 13 11 64 28 59 61 52 63 64 C C C H H C C H C C H C C H H H C H C C C C C -8.333 2.00 98 A 6.20 4.39 4.24 3.85 3.66 3.35 3.20 3.08 3.04 2.92 2.78 2.73 2.56 2.54 2.50 2.02 1.72 1.55 1.45 1.25 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 P:y P:y P:y P:x P:y P:x P:x P:x S P:x S P:x S P:y P:y P:y D:x2-y2 S P:x P:y P:x P:y -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.278 -6.661 -5.593 -5.593 -7.381 -5.593 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 2.00 1.00 0.67 0.67 1.00 0.67 67 68 39 57 47 59 56 52 11 54 28 58 17 65 64 61 71 23 55 63 40 60 C C N C C C C C H C H C H C C C Cu H C C N C -8.191 2.00 99 A 6.28 5.08 5.03 4.57 4.15 3.76 3.62 3.50 3.41 3.28 2.94 2.73 2.73 2.72 2.64 2.52 2.49 2.36 2.30 2.22 2.19 2.14 1.87 1.79 1.77 1.51 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 P:x P:x P:y P:x P:x P:y P:y P:x S P:y S P:x P:y P:x S S P:y P:x P:y P:y P:x P:y S S S S P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 57 56 62 52 55 63 67 59 11 60 13 53 64 51 30 2 47 54 65 61 58 68 17 28 18 23 58 C C C C C C C C H C H C C C H H C C C C C C H H H H C -8.058 2.00 100 A 5.99 5.79 5.36 5.16 4.46 3.82 3.62 3.15 2.75 2.66 2.65 2.56 2.33 2.28 2.04 2.03 1.87 1.83 1.77 1.57 1.56 1.48 1.37 1.32 1.26 1.11 1.10 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:x S P:y S P:y S S S S P:x P:z P:x S P:x P:x S S P:y S P:y P:z P:y P:z P:z P:z P:y -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 21 22 60 61 5 52 7 54 26 31 25 1 65 43 63 10 62 64 14 15 56 20 58 42 57 44 66 69 59 H H C C H C H C H H H H C C C H C C H H C H C C C C C C C -7.941 2.00 101 A 8.66 7.43 5.30 4.97 4.92 2.93 2.90 2.76 2.74 2.54 2.17 2.15 2.12 1.90 1.81 1.52 1.50 1.41 1.41 1.36 1.34 1.31 1.29 1.16 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 S P:x P:x P:z S P:z P:z S P:z P:z P:z S P:x P:z P:y S P:x S S P:x S P:z S S P:x -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -7.381 -6.661 -6.661 -5.593 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 22 61 65 60 25 65 63 26 70 61 62 7 64 69 54 5 69 28 35 47 32 39 29 20 67 H C C C H C C H C C C H C C C H C H H C H N H H C -7.893 2.00 102 A 9.12 4.76 4.03 3.45 3.12 2.95 2.67 2.59 2.39 2.17 1.99 1.83 1.82 1.80 1.78 1.70 1.57 1.47 1.43 1.42 1.41 1.35 1.34 1.29 1.16 1.15 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S P:x P:z S P:z S P:x P:z P:x P:z P:x P:y P:x P:x P:z P:x S P:x S S S P:z S -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 21 60 31 22 1 61 60 34 66 7 63 61 68 63 67 54 69 62 62 66 24 47 26 5 27 70 8 H C H H H C C H C H C C C C C C C C C C H C H H H C H -7.889 2.00 103 A 7.56 4.90 4.01 3.96 3.93 3.29 3.14 2.72 2.52 2.49 2.46 2.26 2.05 2.01 1.83 1.74 1.66 1.49 1.41 1.34 1.30 1.29 1.21 1.16 1.16 1.12 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z P:z P:z P:z P:z S S P:y P:x P:z P:y S S P:x S S P:z P:x P:z S P:z S P:y P:z P:x S -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 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 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 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 52 56 5 54 48 58 50 57 10 7 54 60 49 58 14 15 59 21 4 40 54 69 6 51 20 59 55 56 16 C C H C C C C C H H C C C C H H C H H N C C H C H C C C H -7.849 2.00 104 A 7.53 6.09 5.58 5.49 3.69 3.47 3.15 2.88 2.50 2.47 2.45 2.42 2.27 2.00 1.99 1.76 1.74 1.69 1.53 1.45 1.30 1.20 1.15 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:y P:y S P:y S P:y P:y S P:y P:y S S P:y S P:y P:y P:x P:x P:y P:x S -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -6.661 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 7 5 54 52 49 33 55 15 58 51 20 50 53 10 14 56 21 59 57 40 53 40 51 9 H H C C C H C H C C H C C H H C H C C N C N C H -7.685 2.00 105 A 4.81 4.75 4.44 4.27 4.23 3.78 3.42 3.33 3.11 2.21 2.15 2.03 1.79 1.77 1.69 1.52 1.41 1.38 1.37 1.18 1.14 1.12 1.07 1.07 1.06 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 P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:x P:z P:z S S S S S S P:z P:z S S P:z S S -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 44 42 40 49 39 50 52 69 66 54 48 60 70 61 12 6 19 9 4 16 55 52 5 32 53 35 8 C C N C N C C C C C C C C C H H H H H H C C H H C H H -6.379 2.00 106 A 12.45 11.94 10.08 9.91 7.14 4.79 4.56 3.87 2.19 2.10 2.08 1.92 1.55 1.22 1.18 1.17 1.12 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:x2-y2 P:y P:x P:x D:xy P:y P:y P:x P:y D:xz P:x P:x P:x P:x P:y P:z D:yz -5.593 -5.278 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 0.67 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 70 71 67 48 55 71 66 68 49 69 71 53 50 51 70 47 48 71 C Cu C C C Cu C C C C Cu C C C C C C Cu -6.305 2.00 107 A 18.99 16.04 12.09 8.93 5.56 3.65 2.68 1.88 1.78 1.76 1.34 1.12 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y D:xz P:z D:yz D:z2 P:z P:z P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.278 -5.278 -7.381 -7.381 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 2.00 0.67 2.00 2.00 1.00 1.00 0.67 0.67 0.67 47 69 68 66 71 43 71 71 40 39 69 47 70 C C C C Cu C Cu Cu N N C C C -6.238 2.00 108 A 11.38 9.50 8.88 8.64 7.88 7.47 6.75 3.34 2.78 2.26 2.23 1.85 1.45 1.43 1.34 1.31 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x D:xz P:x P:y P:y P:y P:y P:x D:yz P:x P:x P:y D:z2 P:z P:x P:x P:z -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -7.381 -5.278 -5.593 -5.593 -7.381 -5.593 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 2.00 0.67 0.67 1.00 0.67 48 71 55 70 66 67 68 49 71 53 50 39 71 48 51 40 55 C Cu C C C C C C Cu C C N Cu C C N C -6.224 2.00 109 A 16.29 11.99 6.09 5.98 5.93 5.62 5.48 4.23 3.34 3.13 3.00 2.92 2.66 2.17 1.82 1.42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 P:x P:z P:x P:y P:y P:z P:x P:z P:z P:y P:x D:x2-y2 P:y D:xy -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -5.278 -5.593 -5.278 2.00 2.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 2.00 0.67 2.00 71 71 50 43 51 47 69 39 48 44 40 68 55 71 66 71 Cu Cu C C C C C N C C N C C Cu C Cu -6.155 2.00 110 A 18.67 16.25 15.51 10.43 4.63 4.26 2.73 2.58 1.99 1.80 1.74 1.14 1.13 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x D:xz D:z2 P:z P:z P:z P:z D:yz P:x P:z P:z -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -7.381 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 53 49 51 50 71 71 53 50 51 43 71 59 49 39 C C C C Cu Cu C C C C Cu C C N -5.884 2.00 111 A 61.61 15.53 7.83 3.65 1.84 1.50 1.37 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z P:z D:z2 D:xy -5.278 -5.278 -5.278 -5.593 -5.593 -5.278 -5.278 2.00 2.00 2.00 0.67 0.67 2.00 2.00 71 71 71 42 44 71 71 Cu Cu Cu C C Cu Cu -5.757 2.00 112 A 53.02 22.66 5.32 4.67 3.42 1.44 1 1 1 2 1 1 D:z2 D:xy D:xz S D:yz P:x -5.278 -5.278 -5.278 -4.834 -5.278 -7.381 2.00 2.00 2.00 1.00 2.00 1.00 71 71 71 71 71 40 Cu Cu Cu Cu Cu N -5.532 2.00 113 A 56.22 10.65 8.14 5.47 3.63 2.27 2.06 1.81 1.04 1 1 1 1 2 1 1 1 1 D:xy D:xz D:yz D:z2 S P:x P:y P:y P:y -5.278 -5.278 -5.278 -5.278 -4.834 -7.381 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 1.00 1.00 0.67 0.67 0.67 71 71 71 71 71 41 67 70 66 Cu Cu Cu Cu Cu N C C C -5.223 2.00 114 A 17.21 17.19 13.58 13.33 10.50 7.65 4.21 1.28 1.26 1.22 1 1 1 1 1 1 1 1 2 1 P:z D:xz P:z P:z D:z2 D:yz D:xy P:x P:z P:x -5.593 -5.278 -7.381 -7.381 -5.278 -5.278 -5.278 -5.593 -0.001 -7.381 0.67 2.00 1.00 1.00 2.00 2.00 2.00 0.67 0.00 1.00 43 71 40 39 71 71 71 43 71 40 C Cu N N Cu Cu Cu C Cu N -4.336 2.00 115 A 46.22 7.28 5.50 3.84 3.47 3.25 2.43 2.41 2.40 2.22 1.88 1.77 1.74 1.68 1.02 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 D:x2-y2 P:y P:y P:x D:yz S P:x S P:y D:xz P:y P:y P:x P:x D:x2-y2 -5.278 -7.381 -0.001 -7.381 -5.278 -4.834 -5.593 -18.911 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 11.694 2.00 1.00 0.00 1.00 2.00 1.00 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 0.00 71 39 71 40 71 71 55 39 67 71 66 69 50 49 71 Cu N Cu N Cu Cu C N C Cu C C C C Cu -2.874 0.00 116 A 18.51 18.02 17.55 15.74 2.91 2.71 1.87 1.64 1.58 1.20 1.12 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z D:yz P:x D:xz P:x P:x -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.278 -5.593 -5.278 -7.381 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 2.00 1.00 0.67 42 44 39 40 45 46 71 44 71 40 42 C C N N C C Cu C Cu N C -1.416 0.00 117 A 12.86 11.62 11.48 11.02 8.59 8.00 4.38 3.42 2.91 1.85 1.80 1.39 1.25 1.23 -1.09 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 P:y P:y P:y P:y P:x P:x S P:x P:x P:x P:x P:x P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 67 66 70 68 55 48 71 50 51 70 49 53 48 55 70 C C C C C C Cu C C C C C C C C -1.408 0.00 118 A 21.01 20.32 10.65 10.26 3.95 3.76 1.55 1.54 1.49 -1.34 1.13 1.09 -1.06 1.04 1 1 1 1 1 1 1 1 1 2 1 1 2 2 P:y P:y P:y P:y P:x P:x P:y P:z P:y P:y P:y P:x P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 10.843 -5.593 11.972 -0.001 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.00 0.00 69 47 68 66 49 53 70 43 67 69 35 55 47 71 C C C C C C C C C C H C C Cu -1.269 0.00 119 A 17.32 17.23 16.45 14.98 3.53 3.04 2.79 2.46 2.34 2.23 2.22 1.41 -1.21 -1.18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:x P:x P:x P:x P:z P:y P:y P:y P:y P:z P:z P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 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 0.00 51 50 49 53 50 69 47 66 68 53 51 49 50 49 C C C C C C C C C C C C C C -1.132 0.00 120 A 14.47 14.07 11.60 11.02 4.42 3.64 3.62 3.44 3.34 2.58 2.48 2.27 1.98 1.90 1.32 -1.23 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:y P:y P:x P:x P:x P:y P:y P:x P:y P:y P:z P:z P:y P:x D:x2-y2 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 11.972 -5.278 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.00 2.00 48 55 67 70 53 49 51 47 68 50 69 66 55 48 39 48 71 C C C C C C C C C C C C C C N C Cu -0.665 0.00 121 A 27.01 15.35 7.60 7.34 -5.96 5.85 3.83 2.74 2.13 2.05 1.99 1.61 1.32 1.31 1.29 1.23 1.14 1.08 1.01 2 3 1 1 2 1 1 2 2 2 2 1 1 2 1 1 1 1 1 S S S S S S S S P:z P:y S D:x2-y2 S S S P:x P:x S P:y -4.834 1.324 -6.661 -6.661 18.492 -6.661 -18.911 10.544 -0.001 -0.001 10.544 -5.278 -6.661 10.544 -18.911 -5.593 -5.593 -6.661 -5.593 1.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 2.00 0.67 0.67 1.00 0.67 71 71 37 38 41 36 41 38 71 71 37 71 13 36 40 55 48 18 67 Cu Cu H H N H N H Cu Cu H Cu H H N C C H C -0.442 0.00 122 A 24.05 13.17 9.60 8.69 5.54 4.42 1.71 1.71 -1.59 1.32 1.19 1.16 1.06 -1.06 1 2 1 1 1 1 1 1 2 2 1 1 1 2 P:z P:z P:z P:z P:z P:z P:x P:z P:z P:y P:y P:z P:z P:z -5.593 -0.001 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 11.972 -0.001 -5.593 -7.381 10.843 11.972 0.67 0.00 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.00 0.67 1.00 0.00 0.00 43 71 42 44 45 46 43 39 43 71 43 40 3 42 C Cu C C C C C N C Cu C N H C 0.308 0.00 123 A 14.45 2.99 2.81 2.73 2.65 2.61 -2.59 2.21 2.21 2.16 -2.14 2.07 1.93 1.86 1.86 1.85 -1.83 1.78 1.77 1.75 1.74 -1.67 1.59 -1.57 1.55 1.55 1.52 1.50 1.48 1.46 1.41 1.38 1.36 -1.33 1.33 1.32 1.29 1.25 -1.22 1.22 1.20 1.20 1.15 1.12 1.11 1.07 1.03 1.02 1.01 1.00 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 2 1 2 2 1 2 1 2 P:z S P:z P:z P:z S S S S S S S S S S S S S S S S S S S S S S S P:z S S P:z S S S S S S S S P:z S S S S S S S P:z S -0.001 -6.661 -5.593 -5.593 -5.593 -6.661 12.567 10.544 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -6.661 12.567 -6.661 12.567 -6.661 -6.661 10.544 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 12.567 10.544 -6.661 10.544 -6.661 12.567 -6.661 -7.381 10.544 10.544 -6.661 10.544 10.544 -6.661 10.544 -7.381 10.544 0.00 1.00 0.67 0.67 0.67 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.67 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 71 27 43 45 46 28 64 27 12 2 57 13 7 14 32 26 62 12 23 16 21 59 20 65 5 19 32 18 44 9 11 42 1 56 7 24 19 22 58 17 40 26 16 29 21 5 30 28 39 9 Cu H C C C H C H H H C H H H H H C H H H H C H C H H H H C H H C H C H H H H C H N H H H H H H H N H 0.622 0.00 124 A 7.70 7.06 6.70 6.22 5.09 4.04 4.03 3.79 -3.79 3.55 3.22 3.15 -2.74 2.71 -2.61 2.40 2.28 2.21 2.14 2.11 2.04 2.02 2.00 1.99 1.99 1.76 1.65 1.47 1.46 1.34 1.33 1.33 1.29 -1.27 -1.27 -1.26 1.20 1.17 1.17 1.14 1.08 1.07 1.07 1.06 1.05 1.01 1 3 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 1 2 1 2 2 2 2 1 2 2 2 2 2 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S P:z S S -6.661 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 18.492 -6.661 -6.661 -6.661 12.567 10.544 12.567 10.544 10.544 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 -6.661 -4.834 10.544 10.544 10.544 10.544 -6.661 -6.661 10.544 12.567 12.567 12.567 10.544 -6.661 -6.661 -6.661 -5.593 -6.661 -18.911 -5.593 -14.091 -6.661 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 1.00 2.00 0.67 2.00 1.00 37 71 38 36 3 16 9 22 41 5 7 21 56 3 58 38 5 12 37 11 7 16 9 36 17 71 22 17 11 21 10 15 12 52 54 43 27 19 4 24 46 6 41 57 46 34 H Cu H H H H H H N H H H C H C H H H H H H H H H H Cu H H H H H H H C C C H H H H C H N C C H 0.734 0.00 125 A 9.91 8.50 7.92 5.42 5.06 -4.88 4.85 4.46 -4.04 4.00 3.94 3.86 3.82 3.44 3.35 2.95 2.91 2.79 -2.75 2.56 2.48 2.45 -2.40 2.19 1.92 -1.91 1.89 -1.73 1.71 1.70 1.65 1.48 1.35 1.24 1.24 -1.16 1.03 1 1 1 1 1 2 2 1 2 2 2 2 1 2 1 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 1 2 1 2 1 2 1 S S S S S S S S S S S S S S S P:y S S S S S S S S S S S S S S S P:y P:x S S P:z S -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 12.567 -4.834 10.544 10.544 -6.661 10.544 -6.661 -5.593 -6.661 10.544 12.567 -6.661 -6.661 10.544 12.567 10.544 10.544 12.567 10.544 12.567 10.544 10.544 -6.661 -0.001 -5.593 10.544 -6.661 11.972 -14.091 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 2.00 8 35 34 31 29 63 8 25 65 71 35 34 24 31 32 46 30 25 68 23 1 29 47 1 30 67 23 62 32 24 27 71 67 26 26 68 63 H H H H H C H H C Cu H H H H H C H H C H H H C H H C H C H H H Cu C H H C C 0.807 0.00 126 A 11.49 10.56 9.87 5.33 4.89 4.64 4.55 3.72 3.64 2.95 2.86 2.66 -2.63 -2.55 -2.51 2.41 2.32 2.17 -2.15 2.04 1.81 1.76 -1.75 -1.70 1.36 1.34 -1.28 1.24 1.22 1.20 1.16 1.10 1.05 -1.02 1 1 1 2 1 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 S S S S S S S S S S P:x S S S S S S S S S S S S S S S P:y S P:z S S S P:y S -6.661 -6.661 -6.661 -4.834 -6.661 10.544 10.544 -6.661 10.544 10.544 -5.593 -6.661 12.567 12.567 12.567 -6.661 10.544 10.544 12.567 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 11.972 10.544 -5.593 -18.911 -6.661 -6.661 -5.593 18.492 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 2.00 1.00 1.00 0.67 0.00 6 33 4 71 15 6 33 10 4 15 45 20 55 58 53 3 20 10 51 22 19 16 56 59 21 37 55 14 53 40 14 9 55 40 H H H Cu H H H H H H C H C C C H H H C H H H C C H H C H C N H H C N 1.105 0.00 127 A 18.14 9.61 9.38 4.81 3.76 -3.09 2.86 2.86 2.81 2.15 2.13 2.02 1.89 1.77 1.68 1.64 1.54 1.41 1.34 1.29 1.28 1.20 1.14 1.09 1.08 -1.04 1 1 3 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 P:y P:x S S S S P:y S S S S P:x P:z P:x S S S S P:z S S S P:x S S S -5.593 -5.593 1.324 -6.661 -6.661 12.567 -5.593 -14.091 -6.661 -6.661 -6.661 -11.559 -11.559 -5.593 10.544 10.544 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -5.593 -6.661 -6.661 12.567 0.67 0.67 0.00 1.00 1.00 0.00 0.67 2.00 1.00 1.00 1.00 1.67 1.67 0.67 0.00 0.00 1.00 1.00 0.67 1.00 1.00 0.00 0.67 1.00 1.00 0.00 46 45 71 34 8 43 44 43 35 37 33 77 76 42 34 3 31 4 46 6 21 8 46 22 25 67 C C Cu H H C C C H H H F F C H H H H C H H H C H H C 1.213 0.00 128 A 6.01 5.64 -5.03 4.70 4.37 -4.36 -4.29 4.16 4.12 -4.02 3.69 3.57 3.56 3.26 3.20 3.18 3.17 3.15 3.14 3.08 2.62 2.47 2.40 2.37 2.21 2.21 2.06 2.04 2.04 2.02 1.82 1.75 1.68 1.65 1.64 1.60 1.57 -1.51 1.48 1.43 1.35 1.35 1.31 1.27 1.22 1.18 -1.10 1.09 1.04 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 2 2 2 2 2 2 2 1 1 1 2 2 2 2 2 2 2 1 1 1 1 2 1 2 1 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 12.567 -6.661 -6.661 12.567 12.567 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 12.567 -6.661 -6.661 -6.661 -14.091 10.544 -14.091 10.544 -6.661 12.567 10.544 -14.091 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 2.00 0.00 2.00 0.00 1.00 0.00 0.00 2.00 25 10 65 31 29 56 63 15 24 58 4 16 23 17 11 10 9 25 30 35 31 4 15 29 35 24 16 23 19 8 14 9 30 8 11 14 17 59 20 6 32 65 6 56 20 1 57 19 58 H H C H H C C H H C H H H H H H H H H H H H H H H H H H H H H H H H H H H C H H H C H C H H C H C 1.299 0.00 129 A 15.73 6.43 4.85 4.77 3.39 3.07 2.78 2.26 1.97 1.92 1.81 1.63 1.58 1.56 1.53 1.50 1.50 1.49 1.48 1.40 1.37 1.33 1.20 1.15 1.11 1.08 -1.06 1.03 -1.03 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 2 2 P:x P:z S S S S S P:y P:y P:z P:x S S S P:x S S S S S S S S S S P:y S S S -5.593 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -0.001 -11.559 -5.593 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -11.559 18.492 10.544 12.567 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.67 0.67 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.67 0.00 0.00 0.00 45 71 35 34 33 4 38 46 71 72 42 19 30 32 71 16 36 34 25 29 8 35 33 10 13 74 39 16 67 C Cu H H H H H C Cu F C H H H Cu H H H H H H H H H H F N H C 1.306 0.00 130 A 11.58 7.64 5.59 3.97 3.15 2.93 2.79 2.73 2.22 2.17 2.16 2.02 1.97 1.95 1.79 -1.67 1.60 1.59 1.56 1.53 1.39 1.36 1.25 1.25 1.15 -1.14 1.13 -1.12 -1.08 1.07 -1.06 1.01 1.00 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 2 2 2 2 2 2 P:z P:x P:y S S S P:z S S S S S S S S S S S S S S S P:z S S S P:z P:z S S S S S -0.001 -5.593 -0.001 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 10.544 -6.661 12.567 -5.593 11.972 12.567 10.544 12.567 10.544 10.544 0.00 0.67 0.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 71 45 71 27 37 24 45 12 9 8 27 16 15 2 26 65 24 6 19 32 25 26 64 9 29 64 62 64 58 8 56 12 16 Cu C Cu H H H C H H H H H H H H C H H H H H H C H H C C C C H C H H 1.535 0.00 131 A 21.01 10.60 7.22 5.14 3.76 3.38 3.05 2.77 2.64 -2.53 -2.32 2.04 1.96 1.89 1.87 1.85 -1.72 1.64 1.43 1.40 1.37 -1.30 1.26 1.25 -1.22 -1.15 1.15 1.08 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 2 2 2 1 2 2 2 2 3 2 2 1 1 S S S S S S S S S P:x S S P:x S S S P:y S P:z S S S S S S S P:y S -6.661 -14.091 -14.091 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 12.567 -6.661 -5.593 -6.661 10.544 -4.834 11.972 10.544 -11.559 10.544 10.544 12.567 10.544 1.324 12.567 12.567 -5.593 -6.661 1.00 2.00 2.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.67 1.00 0.00 1.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 3 46 45 3 12 32 17 36 11 43 43 27 46 19 32 71 43 12 75 17 11 64 27 71 62 57 45 28 H C C H H H H H H C C H C H H Cu C H F H H C H Cu C C C H 1.615 0.00 132 A 7.50 7.21 6.58 5.29 4.68 -3.42 3.31 3.21 2.95 2.84 2.80 2.75 2.49 2.38 2.13 2.06 1.90 -1.82 1.78 -1.77 1.76 1.71 1.67 1.64 1.62 1.62 -1.61 1.58 1.43 1.43 1.36 1.30 1.27 -1.21 1.17 -1.16 1.16 -1.11 1.10 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 2 2 2 1 2 1 2 3 1 1 1 1 2 1 2 1 2 2 2 1 S S S S S S S P:x S S S S S S P:y P:y S S P:y S S S S S P:x S S S S S S S P:x P:x S S S P:y P:z -6.661 -6.661 -4.834 -6.661 -6.661 12.567 -6.661 -5.593 -6.661 10.544 -6.661 10.544 -14.091 -6.661 -0.001 -5.593 -6.661 12.567 -5.593 12.567 10.544 10.544 -6.661 10.544 -7.381 10.544 1.324 -6.661 -6.661 -6.661 -6.661 10.544 -11.559 15.778 -6.661 12.567 10.544 11.972 -5.593 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 1.00 0.00 2.00 1.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.67 0.00 1.00 0.00 0.00 0.00 0.67 33 37 71 9 6 56 26 45 22 33 11 9 46 19 71 45 23 55 46 65 11 19 10 6 41 26 71 12 24 5 27 37 74 41 30 64 23 55 53 H H Cu H H C H C H H H H C H Cu C H C C C H H H H N H Cu H H H H H F N H C H C C 1.801 0.00 133 A 11.28 7.81 7.71 7.46 3.69 2.88 2.87 2.69 2.46 2.35 2.28 2.18 2.13 2.08 -2.06 1.88 -1.85 1.84 1.82 1.68 1.68 1.67 1.62 1.59 -1.39 1.37 -1.20 -1.11 1.00 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 P:y P:x S S S S S S P:x S S P:x S S S S S S P:z S P:z P:y S P:x P:z S S P:x S -5.593 -5.593 -6.661 -6.661 -6.661 -4.834 -14.091 10.544 -5.593 -6.661 -6.661 -11.559 -6.661 10.544 12.567 -6.661 12.567 -6.661 -5.593 -6.661 -7.381 -11.559 10.544 -11.559 15.778 -6.661 12.567 11.972 -6.661 0.67 0.67 1.00 1.00 1.00 1.00 2.00 0.00 0.67 1.00 1.00 1.67 1.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 1.00 1.67 0.00 1.67 0.00 1.00 0.00 0.00 1.00 46 45 34 37 29 71 45 34 46 38 26 74 8 29 63 16 67 30 46 7 41 77 26 77 41 21 58 67 23 C C H H H Cu C H C H H F H H C H C H C H N F H F N H C C H 1.869 0.00 134 A 18.54 5.68 5.13 4.92 4.74 -4.59 2.97 -2.76 2.68 2.66 2.39 2.35 2.14 2.09 -2.04 1.83 1.75 1.72 1.71 1.64 1.64 1.56 -1.55 1.41 1.39 1.32 1.31 1.26 1.20 1.14 1.02 1.01 -1.00 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 2 2 S P:y S S P:z P:z S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -5.593 -4.834 -6.661 -7.381 15.778 -6.661 12.567 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -14.091 12.567 -6.661 -6.661 -6.661 -14.091 10.544 10.544 10.544 -6.661 10.544 12.567 1.00 0.67 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 2.00 0.00 1.00 1.00 1.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 38 46 71 37 41 41 1 62 32 24 38 34 12 16 57 1 21 18 5 32 20 62 58 26 13 15 57 12 24 13 17 18 59 H C Cu H N N H C H H H H H H C H H H H H H C C H H H C H H H H H C 1.935 0.00 135 A 8.68 6.34 5.98 4.41 4.21 4.08 3.91 3.90 3.90 3.74 3.69 3.64 3.37 3.29 3.00 2.52 2.46 2.44 -2.23 1.99 1.93 1.90 1.88 1.83 -1.83 -1.60 1.49 -1.44 1.41 1.34 1.31 1.28 1.19 1.17 -1.14 1.13 1.12 -1.07 -1.02 -1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 2 1 2 2 2 2 2 1 2 1 1 1 3 2 2 1 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S P:y P:x S P:y P:z S S S S S S S S P:y S P:z S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 12.567 10.544 10.544 10.544 -6.661 10.544 11.972 11.972 10.544 11.972 -5.593 10.544 -6.661 -14.091 -6.661 1.324 12.567 10.544 -6.661 11.972 12.567 11.972 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 2.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 31 10 5 6 35 4 12 8 7 25 21 27 31 15 32 30 10 22 63 27 6 35 36 4 56 63 8 57 62 15 14 63 19 71 64 25 11 58 56 68 30 H H H H H H H H H H H H H H H H H H C H H H H H C C H C C H H C H Cu C H H C C C H 1.989 0.00 136 A 11.30 6.77 4.12 3.82 3.39 3.16 2.81 2.80 -2.79 2.78 2.62 2.24 2.22 -2.19 2.18 -2.14 2.09 2.06 2.02 1.95 1.85 1.84 -1.72 1.55 1.55 1.52 1.52 1.50 -1.50 1.44 -1.39 1.37 1.36 1.35 1.34 1.33 1.26 1.21 1.16 -1.14 1.13 1.10 1.08 1.05 1.04 1.03 1.02 1 1 2 1 1 1 1 2 2 3 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 2 S S S P:y S S S S S S P:y S P:y S P:x S P:x S S S P:y P:x S P:y S S S P:z P:y P:y S S S S S S S S S S S S S P:y S S S -6.661 -6.661 10.544 -5.593 -6.661 -6.661 -6.661 10.544 12.567 1.324 -5.593 -6.661 -5.593 12.567 -5.593 12.567 -5.593 -6.661 -6.661 -6.661 -0.001 -5.593 12.567 -5.593 -14.091 -6.661 -6.661 -5.593 11.972 -5.593 12.567 -6.661 -14.091 -6.661 -14.091 -6.661 -6.661 10.544 10.544 12.567 -6.661 -6.661 10.544 -5.593 -6.661 -6.661 10.544 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 0.67 0.00 0.67 0.00 0.67 1.00 1.00 1.00 0.00 0.67 0.00 0.67 2.00 1.00 1.00 0.67 0.00 0.67 0.00 1.00 2.00 1.00 2.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 33 34 33 67 25 20 3 34 55 71 47 36 68 63 55 65 45 4 18 29 71 53 67 69 65 15 23 51 55 66 56 30 63 9 55 22 13 29 3 58 11 8 9 46 17 31 25 H H H C H H H H C Cu C H C C C C C H H H Cu C C C C H H C C C C H C H C H H H H C H H H C H H H 2.134 0.00 137 A 11.36 9.55 5.06 3.67 -3.49 2.83 2.77 -2.39 2.36 2.25 2.22 2.16 2.05 1.99 1.95 1.92 1.92 1.89 1.88 -1.71 1.69 1.50 1.47 1.41 1.28 1.24 1.23 1.22 1.18 1.13 1.06 1.04 1.03 -1.02 1.00 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 1 1 2 1 2 1 S S S S S S P:y S P:y P:y S P:y P:y P:y S P:y S S S P:y S S S S P:y P:x P:y S S S S S S S P:x -6.661 -6.661 -6.661 -14.091 12.567 -6.661 -5.593 12.567 -5.593 -5.593 10.544 -5.593 -5.593 -5.593 -6.661 -7.381 -6.661 -14.091 -6.661 15.778 -6.661 -6.661 -6.661 -14.091 -5.593 -5.593 -5.593 10.544 1.324 -6.661 -14.091 10.544 -6.661 12.567 -5.593 1.00 1.00 1.00 2.00 0.00 1.00 0.67 0.00 0.67 0.67 0.00 0.67 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 2.00 0.67 0.67 0.67 0.00 0.00 1.00 2.00 0.00 1.00 0.00 0.67 36 20 3 45 59 7 67 57 47 69 20 66 46 68 13 41 14 59 16 41 34 12 19 57 64 54 70 36 71 23 46 12 17 58 70 H H H C C H C C C C H C C C H N H C H N H H H C C C C H Cu H C H H C C 2.253 0.00 138 A 7.03 5.22 4.14 3.40 3.37 3.36 3.09 2.84 2.76 2.59 2.38 2.26 2.25 1.96 1.96 1.94 1.83 1.81 1.58 1.58 1.53 1.48 1.46 1.44 1.37 1.36 1.32 1.26 1.20 1.17 1.16 1.16 1.09 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 1 2 2 S S S P:x P:y P:x S S P:x P:y P:y P:y P:x P:x P:y P:y S P:x S S P:y S S S S S S P:z P:y S P:x S S S S -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -6.661 -6.661 10.544 10.544 1.00 1.00 1.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 1.00 1.00 0.00 0.00 36 26 1 53 70 55 33 46 51 68 47 67 49 48 41 69 28 50 14 2 66 22 5 31 34 3 7 64 45 45 62 10 21 33 26 H H H C C C H C C C C C C C N C H C H H C H H H H H H C C C C H H H H 2.293 0.00 139 A 7.77 4.48 4.41 3.63 2.99 2.91 2.85 2.76 2.65 2.53 2.22 2.14 2.05 2.02 2.01 1.98 1.77 -1.62 1.60 1.59 1.47 1.43 -1.43 1.43 1.35 1.31 1.30 1.25 1.24 -1.18 1.15 1.14 1.14 1.14 1.09 -1.09 -1.09 1.08 -1.07 -1.06 1.05 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 2 2 2 1 2 2 1 S S S S S S S S S P:z S S S P:z S S S S P:y S S P:y S S S P:y S S P:y S S P:z S S S P:x P:y S S S S -6.661 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 -5.593 -6.661 10.544 -6.661 12.567 -0.001 -6.661 10.544 -5.593 12.567 -6.661 10.544 -5.593 -14.091 -6.661 -5.593 12.567 -6.661 -5.593 -6.661 10.544 10.544 11.972 11.972 -6.661 12.567 -4.834 -6.661 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.67 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 0.67 2.00 1.00 0.67 0.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1 71 30 19 35 15 8 6 14 45 11 30 23 46 22 1 24 62 71 28 14 66 57 4 8 45 45 37 59 63 5 47 20 11 24 62 58 29 56 71 9 H Cu H H H H H H H C H H H C H H H C Cu H H C C H H C C H C C H C H H H C C H C Cu H 2.350 0.00 140 A 9.09 7.74 6.19 5.17 4.55 3.96 3.89 3.17 2.88 2.81 2.75 -2.70 2.54 2.38 2.26 -2.14 2.03 1.83 1.81 1.76 1.72 1.60 1.52 1.52 -1.48 -1.36 1.36 1.33 1.26 1.16 1.15 1.15 -1.14 1.10 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 3 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 S S S S P:z S S S S S S S S S S S S S S P:x S S P:z S P:x P:y P:z S S P:y S S S P:y P:z P:x -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 10.544 10.544 12.567 -14.091 -6.661 1.324 -5.593 -6.661 -6.661 -5.593 10.544 11.972 11.972 -5.593 -6.661 -6.661 -5.593 -6.661 -14.091 12.567 -5.593 -7.381 -5.593 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.67 1.00 1.00 0.67 0.00 0.00 0.00 0.67 1.00 1.00 0.67 1.00 2.00 0.00 0.67 1.00 0.67 14 17 11 9 46 5 32 1 38 19 4 56 11 9 17 62 46 6 71 48 20 25 44 32 58 56 57 3 26 57 30 56 58 45 41 51 H H H H C H H H H H H C H H H C C H Cu C H H C H C C C H H C H C C C N C 2.381 0.00 141 A 5.52 5.30 4.76 4.45 4.07 3.30 3.25 -2.41 2.41 2.14 2.08 2.07 2.06 2.01 1.95 1.87 1.86 1.76 1.75 1.70 1.64 -1.64 1.62 1.58 1.58 1.57 1.51 1.50 1.49 1.48 1.40 1.34 1.34 1.34 1.33 1.27 1.23 1.21 -1.19 1.14 1.13 1.07 1.05 1.02 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 S S S S S S S S S S P:y P:z P:x P:y S P:y S S S S P:y S S S P:z P:y S P:z S S S P:x P:y P:y P:z S S P:y P:x S S P:y S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -7.381 -0.001 -5.593 -0.001 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 12.567 -6.661 -14.091 -5.593 -5.593 10.544 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 10.544 -5.593 11.972 10.544 -6.661 -5.593 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.67 0.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.00 1.00 2.00 0.67 0.67 0.00 0.67 1.00 1.00 2.00 0.67 0.67 0.67 0.67 1.00 0.00 0.67 0.00 0.00 1.00 0.67 0.00 1.00 1 38 30 19 35 21 36 59 29 23 41 71 45 71 14 69 2 8 24 12 47 63 18 45 45 67 29 62 11 3 59 62 70 66 42 28 30 68 62 19 26 46 23 15 H H H H H H H C H H N Cu C Cu H C H H H H C C H C C C H C H H C C C C C H H C C H H C H H 2.488 0.00 142 A 7.95 7.03 6.36 5.82 4.84 4.34 3.77 3.49 3.03 2.84 2.53 2.41 2.26 2.25 -2.11 2.05 2.00 -1.75 1.74 1.60 1.59 -1.47 1.36 1.26 1.19 1.10 1.04 1.01 3 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 S S S S S S P:x P:x P:x P:y S P:z S P:x S P:x S S P:x P:x P:y P:y P:x S P:y P:y S S 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 10.544 -5.593 12.567 -5.593 10.544 12.567 -5.593 -5.593 -5.593 11.972 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.00 0.67 0.00 0.67 0.00 0.00 0.67 0.67 0.67 0.00 0.67 1.00 0.67 0.67 1.00 1.00 71 17 26 20 23 14 48 49 50 59 3 46 17 51 58 53 23 65 55 64 66 59 44 18 70 69 38 30 Cu H H H H H C C C C H C H C C C H C C C C C C H C C H H 2.508 0.00 143 A 6.10 5.81 4.97 4.92 4.77 4.27 3.68 3.17 2.88 2.60 2.31 2.20 -2.14 2.02 2.00 1.80 1.79 1.67 1.64 1.62 1.56 1.56 1.54 1.54 -1.36 1.34 1.28 1.27 1.24 1.23 1.22 1.13 1.10 -1.08 1.07 -1.03 -1.02 1.00 1 1 1 1 1 1 1 1 1 2 1 1 2 1 3 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 2 2 S S S P:x S S S S P:y S S S S S S S S P:x P:y P:y S S S S P:z P:y S S S S S P:z S S P:x S P:z S -6.661 -6.661 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 -6.661 12.567 -6.661 1.324 -6.661 -6.661 -11.559 -0.001 -5.593 -6.661 -6.661 -6.661 -14.091 11.972 -11.559 10.544 -6.661 10.544 -6.661 -6.661 -5.593 -6.661 12.567 -5.593 -4.834 11.972 10.544 1.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.67 0.00 0.67 1.00 1.00 1.00 2.00 0.00 1.67 0.00 1.00 0.00 1.00 1.00 0.67 1.00 0.00 0.67 1.00 0.00 0.00 24 33 45 46 46 29 15 16 45 33 14 10 55 11 71 28 18 74 71 70 1 2 9 55 56 77 15 7 24 36 27 56 34 58 45 71 63 29 H H C C C H H H C H H H C H Cu H H F Cu C H H H C C F H H H H H C H C C Cu C H