AMS 2021.101 r94406 2021-05-14 2024-08-07T16:33:09.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 629.226590 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 32.60000 2.53000 1 3 1704.15730277 4799.43705927 Methanol DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H -0.07918881233434 4.15386292082468 2.55853442897985 adf.R=1.30 H 1.03273409827543 3.14006530511272 3.51253945362484 adf.R=1.30 N 1.87750735752497 4.24273945885241 6.52180498544764 adf.R=1.83 C 2.95455448791675 4.87831770124049 6.94622153550167 adf.R=2.00 C 4.21638251743045 4.29217880883951 7.14434553385542 adf.R=2.00 C 4.57975287089896 2.95438553838287 6.9305898295816 adf.R=2.00 N 3.78088541617384 1.99090346588627 6.48297656010133 adf.R=1.83 Cu 1.96689504664251 2.32135175894703 6.08996570668595 adf.R=1.883 C 2.84425045919645 6.37708660834802 7.25458276776082 adf.R=2.00 F 1.93308804633547 6.617340489105 8.24206337890725 adf.R=1.72 C 6.03778910852575 2.59733181378827 7.25027429824235 adf.R=2.00 C -1.6434928179362 5.18129939368185 7.16840710759696 adf.R=2.00 F 2.44254125790859 7.07931872211532 6.15539883594261 adf.R=1.72 F 4.01978182843204 6.93478606808621 7.66527511637883 adf.R=1.72 H 4.99778394261143 4.94904163383966 7.50538667436012 adf.R=1.30 F 6.69652336810729 2.14118532336098 6.14537214909592 adf.R=1.72 F 6.11397677331778 1.62228149444445 8.201947485253079 adf.R=1.72 F 6.7601634323115 3.65460459671457 7.72150797638793 adf.R=1.72 C 4.2154633505344 0.64679982071935 6.25928104824849 adf.R=2.00 C 4.68847227224136 0.28793811099392 4.98071511053759 adf.R=2.00 C 4.03666347266201 -0.30785686004669 7.28018119691121 adf.R=2.00 C 5.01690201555104 -1.05119339959793 4.75267701228379 adf.R=2.00 C 4.73535844837194 1.31412513984959 3.86365360833981 adf.R=2.00 C 4.37752115246727 -1.63550178684221 7.00712828850222 adf.R=2.00 C 3.39343433123974 0.08459208609462 8.597105757071169 adf.R=2.00 C 4.87250057903415 -2.00843380042678 5.7573926836193 adf.R=2.00 H 5.38604740230806 -1.35536078749686 3.77203822903238 adf.R=1.30 C 5.98133363147395 1.19515442387479 2.97832067626398 adf.R=2.00 H 4.7502004528229 2.31359581245648 4.32600312541703 adf.R=1.30 C 3.44419378763691 1.21116823069972 3.03119639786844 adf.R=2.00 H 4.24839948778294 -2.39398366854125 7.78089976953629 adf.R=1.30 H 3.46372900809245 1.17984277643631 8.691386234155591 adf.R=1.30 C 4.08556998205923 -0.53284645147414 9.818154220270349 adf.R=2.00 C 1.89837628623511 -0.28156241051313 8.555276308384711 adf.R=2.00 H -1.41681614476917 6.0440455991844 3.88846727218717 adf.R=1.30 H 6.01167569694616 2.02827400459864 2.25882707870204 adf.R=1.30 H 5.98023722933213 0.25833197273393 2.39936674085749 adf.R=1.30 H 6.89792057845974 1.22372087936763 3.58634718714256 adf.R=1.30 H 3.39837039475678 2.01111518875307 2.27633635410929 adf.R=1.30 H 2.55559814658763 1.29709729508067 3.67680069947831 adf.R=1.30 H 3.39547649484566 0.23615243144989 2.51897131476037 adf.R=1.30 H 3.96982112750544 -1.62788087633482 9.838715940542579 adf.R=1.30 H 3.6405113421675 -0.13558643830547 10.74386755585239 adf.R=1.30 H 5.16082593584595 -0.30009429912125 9.818153668747559 adf.R=1.30 H 1.41192020238327 0.16577693713344 7.6737588626362 adf.R=1.30 H 1.38003290371036 0.08116120144163 9.456136968979781 adf.R=1.30 H 1.77374527063489 -1.37511185362769 8.49090865757654 adf.R=1.30 C 1.20913136300422 5.28118974840153 3.91542164887547 adf.R=2.00 N 0.29248668808672 1.78127348640228 5.55895484503302 adf.R=1.83 C 0.06728261113936 4.19678838741712 8.76221514081039 adf.R=2.00 C 0.9396069532901 4.09346885376151 2.97598348567007 adf.R=2.00 H 2.2158966409422 5.14314966172123 4.34029663778059 adf.R=1.30 C 1.20736018527053 6.60794947947918 3.14255460291554 adf.R=2.00 H 1.16722726532817 4.19146086675723 8.812381036926221 adf.R=1.30 C -0.40292679081731 2.73796005432229 8.89200846370678 adf.R=2.00 C -0.44588081565506 5.04990892035432 9.93078542475107 adf.R=2.00 H -0.15725916782478 6.10367319435814 9.8037155553885 adf.R=1.30 H -0.02365418926081 4.68145358247421 10.87868637652051 adf.R=1.30 H -1.5429298185602 5.00085478300666 10.01534487830317 adf.R=1.30 H -1.49898864049325 2.67428735340346 8.7900487051655 adf.R=1.30 H -0.11790415322552 2.32500980736728 9.87245791180665 adf.R=1.30 H 0.04896834762086 2.10950683506206 8.113241239412851 adf.R=1.30 H 2.0196769349376 6.61174650375759 2.39898036105437 adf.R=1.30 H 1.35064985944542 7.45928763385847 3.82382974483847 adf.R=1.30 H 0.26002226585889 6.75673803553428 2.6006875948072 adf.R=1.30 H 1.65910548292979 4.08884023898896 2.14220992662006 adf.R=1.30 C -0.84099881912634 1.93726535521802 5.34190923950671 adf.R=2.00 C -2.23276242875191 2.17570820953271 5.08311723559321 adf.R=2.00 H -2.45415231327983 3.2355339297813 5.28887056302187 adf.R=1.30 H -2.85412198947065 1.54091957135204 5.73126700663999 adf.R=1.30 H -2.46652513041781 1.95257172333888 4.03197264817621 adf.R=1.30 C 0.2187909374465 5.28145480534332 5.06687652498686 adf.R=2.00 C 0.59705440663945 4.8298315439786 6.34936955069394 adf.R=2.00 H -2.37871352195385 5.13608552933325 7.97366325007531 adf.R=1.30 C -0.33255022747804 4.76095734503514 7.40974614478776 adf.R=2.00 C -2.03261469066685 5.64779389970587 5.91226125369248 adf.R=2.00 C -1.10335733817332 5.69120905344202 4.87260351413341 adf.R=2.00 H 5.13841551846382 -3.04965297211816 5.56279344158772 adf.R=1.30 H -3.06154415731861 5.97193751110025 5.74227117801824 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 74 1.0 12 75 1.5 12 76 1.5 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 78 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 77 1.0 48 51 1.0 48 52 1.0 48 53 1.0 48 72 1.0 49 67 3.0 50 54 1.0 50 55 1.0 50 56 1.0 50 75 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 68 1.0 68 69 1.0 68 70 1.0 68 71 1.0 72 73 1.5 72 77 1.5 73 75 1.5 76 77 1.5 76 79 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=Methanol cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 629.226590 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A 7.91 7.35 6.13 5.78 5.22 5.00 2.76 2.66 2.43 2.39 2.24 2.09 2.07 1.69 1.67 1.67 1.66 1.65 1.62 1.55 1.53 1.42 1.41 1.41 1.40 1.39 1.32 1.31 1.30 1.30 1.20 1.16 1.16 1.16 1.06 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:x P:y S S P:y P:x P:x P:z S S S S P:z P:z S P:z P:y S S S P:y P:x S S P:x P:y S S S S P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -18.911 -18.911 -7.381 -7.381 -11.559 -11.559 -14.091 -14.091 -14.091 -14.091 -11.559 -11.559 -30.323 -11.559 -11.559 -30.323 -30.323 -30.323 -11.559 -11.559 -30.323 -30.323 -11.559 -11.559 -14.091 -14.091 -14.091 -14.091 -11.559 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 1.00 1.00 1.67 1.67 2.00 2.00 2.00 2.00 1.67 1.67 2.00 1.67 1.67 2.00 2.00 2.00 1.67 1.67 2.00 2.00 1.67 1.67 2.00 2.00 2.00 2.00 1.67 45 46 48 69 55 71 44 42 39 40 40 39 76 75 68 50 49 70 74 77 76 78 79 79 74 75 78 79 77 78 74 75 51 53 47 72 77 C C C C C C C C N N N N F F C C C C F F F F F F 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13.82 13.47 8.56 8.14 5.18 5.00 4.27 4.06 3.28 3.09 3.08 3.05 2.44 2.42 1.52 1.45 -1.37 1.13 1.13 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S S S S S S S S S S P:z S P:z 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 11.972 -14.091 -5.593 -14.091 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 0.67 2.00 1.00 72 47 70 68 53 51 64 62 49 65 50 63 61 60 57 59 71 56 71 58 8 C C C C C C C C C C C C C C C C C C C C H -18.142 2.00 26 A 13.79 13.71 8.50 8.45 5.15 5.10 3.96 3.90 3.37 3.22 3.13 3.06 2.52 2.45 1.53 1.50 -1.33 1.26 1.26 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S S S S S S P:z S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 0.67 51 53 50 49 72 47 57 59 58 56 70 68 54 52 64 62 55 63 65 55 C C C C C C C C C C C C C C C C C C C C -17.996 2.00 27 A 20.42 5.55 5.15 3.93 3.82 3.54 3.43 3.32 3.24 2.44 2.21 2.08 1.98 1.94 1.80 1.79 1.70 1.60 1.59 1.58 1.56 1.47 1.45 1.38 1.36 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:y S S P:x S P:z P:z P:x P:y P:z P:z P:y S S S S S S S S P:x -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -6.661 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -14.091 -14.091 -14.091 -14.091 -30.323 -30.323 -30.323 -30.323 -11.559 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.67 43 46 45 55 71 44 48 69 42 3 77 75 76 79 74 78 78 68 49 70 50 78 77 75 74 74 C C C C C C C C C H F F F F F F F C C C C F F F F F -17.006 2.00 28 A 17.13 15.09 10.77 10.04 4.18 3.23 3.05 2.84 2.71 2.40 2.26 2.25 2.09 1.91 1.79 1.77 1.76 1.44 1.44 1.38 1.29 1.18 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 S S P:x S S S P:y S S S S S S S S S P:z S S S P:x -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -14.091 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -14.091 -5.593 2.00 2.00 2.00 2.00 2.00 0.67 1.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67 58 59 65 64 56 54 17 57 18 61 16 19 15 23 20 63 28 24 27 54 25 26 62 52 C C C C C C H C H C H H H H H C H H H C H H C C -17.005 2.00 29 A 18.47 17.82 8.58 8.24 5.22 3.37 3.19 2.84 2.56 2.54 2.42 2.31 2.18 2.15 2.12 2.01 1.68 1.49 1.40 -1.35 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S P:x S S S S S P:y S S S S S S S S P:x S -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -14.091 -5.593 -6.661 -6.661 -14.091 -6.661 -14.091 -6.661 -6.661 -6.661 11.972 -6.661 2.00 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 1.00 57 56 62 63 52 59 11 13 12 64 60 9 14 58 10 65 2 30 32 52 29 C C C C C C H H H C C H H C H C H H H C H -16.941 2.00 30 A 18.49 18.13 8.05 7.90 5.09 4.39 3.28 3.15 2.72 2.39 2.27 2.25 2.22 1.85 1.82 1.67 1.42 -1.25 1.03 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S P:y S S S S S S S P:x S S S S P:y S S S -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -14.091 -14.091 -6.661 -6.661 -6.661 -5.593 -6.661 -14.091 -6.661 -6.661 11.972 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 0.67 2.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 0.00 1.00 1.00 1.00 63 62 56 57 60 65 30 64 58 29 31 1 52 2 59 32 11 60 9 10 14 C C C C C C H C C H H H C H C H H C H H H -16.940 2.00 31 A 16.59 14.12 11.60 9.46 4.51 3.65 2.69 2.67 2.55 2.30 2.10 1.77 1.71 1.70 1.59 1.57 1.44 1.44 1.20 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 S S S S S P:y S S S P:x S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 64 65 59 58 62 61 63 57 23 54 26 24 17 25 27 28 20 56 16 15 18 C C C C C C C C H C H H H H H H H C H H H -16.617 2.00 32 A 7.75 7.72 5.07 4.86 4.18 4.04 3.15 2.92 2.88 2.68 2.66 2.39 2.24 2.23 2.07 1.85 1.72 1.68 1.65 1.60 1.54 1.50 1.43 1.38 1.37 1.35 1.29 1.29 1.13 1.12 1.11 1.10 1.10 1.07 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:y P:x P:y P:x P:z S P:z S P:y P:x P:y P:x S S P:y S S P:x S S S S S S S S S S P:x P:y S S -14.091 -14.091 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -14.091 -11.559 -14.091 -11.559 -11.559 -5.593 -7.381 -18.911 -18.911 -7.381 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -30.323 -30.323 -30.323 -30.323 -5.593 -5.593 -14.091 -14.091 2.00 2.00 1.67 1.67 1.67 1.67 0.67 0.67 1.67 2.00 1.67 2.00 1.67 1.67 0.67 1.00 2.00 2.00 1.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 42 44 77 75 79 76 45 46 74 71 78 55 78 74 43 39 39 40 40 70 68 43 49 50 46 45 65 63 78 77 75 74 69 48 56 58 C C F F F F C C F C F C F F C N N N N C C C C C C C C C F F F F C C C C -15.852 2.00 33 A 7.37 7.32 4.34 4.23 4.22 3.67 3.61 3.42 2.92 2.68 2.63 2.46 2.32 2.31 2.04 2.01 2.00 1.96 1.87 1.87 1.85 1.74 1.62 1.56 1.45 1.44 1.42 1.34 1.31 1.14 1.13 1.09 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S S S P:z S S P:x P:x P:z P:z S S S S S S P:z S S P:y P:y S P:z S P:z S S P:z S S -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -6.661 -6.661 -7.381 -14.091 -14.091 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 2.00 0.67 1.00 1.00 1.00 2.00 2.00 72 47 69 51 53 70 68 71 64 62 70 68 60 48 8 36 50 49 61 60 55 57 59 50 49 63 61 65 52 6 4 39 54 52 C C C C C C C C C C C C C C H H C C C C C C C C C C C C C H H N C C -15.825 2.00 34 A 7.42 7.13 4.25 4.10 4.01 3.82 3.56 3.32 3.30 3.25 2.87 2.51 2.42 2.39 2.35 2.01 1.99 1.94 1.94 1.94 1.84 1.79 1.75 1.46 1.40 1.32 1.17 1.12 1.11 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 S S S P:z S S S S S P:z P:y P:z P:z P:y S S S P:z S S S S S P:x P:x P:z S S S P:z S -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -6.661 -14.091 -5.593 -6.661 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -14.091 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 2.00 1.00 2.00 0.67 1.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 2.00 0.67 2.00 53 51 72 48 47 49 57 50 59 55 50 69 52 49 70 6 64 71 4 68 52 62 54 68 70 60 8 36 56 54 61 C C C C C C C C C C C C C C C H C C H C C C C C C C H H C C C -15.667 2.00 35 A 7.46 6.16 6.11 5.28 5.07 4.01 3.34 2.81 2.47 2.39 2.31 2.00 1.99 1.89 1.64 1.62 1.58 1.40 1.34 1.19 1.05 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y S S S S S S P:x S P:x S S P:y P:y S P:x S P:y P:x P:y S P:x -7.381 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -11.559 -14.091 -5.593 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.67 2.00 0.67 39 71 40 55 43 69 48 68 50 42 70 72 49 3 44 51 38 70 37 48 69 76 63 47 N C N C C C C C C C C C C H C C H C H C C F C C -15.538 2.00 36 A 10.10 9.95 9.66 9.62 7.36 6.60 3.68 3.11 2.86 2.84 2.56 2.04 1.99 1.85 1.81 1.61 1.46 1.18 1.13 1.09 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 P:x P:y P:x P:y P:y P:x P:x P:z P:z P:y S P:y P:x P:y P:x P:x P:y P:y S P:x S S -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -11.559 -11.559 -11.559 -14.091 -7.381 -7.381 -5.593 -11.559 -11.559 -11.559 -11.559 -30.323 -5.593 -30.323 -14.091 0.67 1.67 1.67 0.67 0.67 0.67 1.67 1.67 1.67 1.67 2.00 1.00 1.00 0.67 1.67 1.67 1.67 1.67 2.00 0.67 2.00 2.00 46 79 76 45 42 44 78 77 75 74 43 39 40 44 74 77 75 78 79 43 76 42 C F F C C C F F F F C N N C F F F F F C F C -15.330 2.00 37 A 4.85 4.76 4.74 3.97 3.95 3.86 2.98 2.83 2.57 2.51 2.38 2.00 1.95 1.88 1.86 1.82 1.65 1.60 1.59 1.51 1.47 1.45 1.38 1.28 1.26 1.26 1.25 1.23 1.17 1.16 1.11 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 1 1 1 1 P:y S S P:x S S P:z P:x P:z P:y P:y P:x P:y P:z P:y P:z S S P:y P:y P:x P:x P:z S P:x S S P:x P:y P:z P:x P:z S -7.381 -14.091 -14.091 -7.381 -14.091 -14.091 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 1.00 2.00 2.00 1.00 2.00 2.00 1.67 0.67 1.67 0.67 0.67 1.67 1.67 1.67 0.67 1.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 40 48 55 39 69 71 75 44 77 45 42 79 76 78 46 74 50 49 51 50 46 42 49 68 72 70 37 70 44 68 45 53 38 N C C N C C F C F C C F F F C F C C C C C C C C C C H C C C C C H -15.071 2.00 38 A 14.82 11.75 6.31 5.53 5.18 5.07 4.51 3.96 3.56 2.70 2.31 2.31 2.30 2.02 1.61 1.42 1.40 1.38 1.24 1.16 1.10 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 2 1 P:x P:y P:x P:y P:z P:x P:z P:x P:y P:y S P:z S P:x P:z P:z P:y P:z P:y P:y P:x P:x P:x -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -11.559 -30.323 -5.593 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -11.559 11.972 -11.559 1.67 1.67 0.67 0.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 1.67 2.00 0.67 1.67 1.67 0.67 1.67 1.67 0.67 1.67 0.00 1.67 76 79 45 46 78 79 74 77 75 76 79 79 76 46 76 75 45 77 74 42 75 45 78 F F C C F F F F F F F F F C F F C F F C F C F -15.013 2.00 39 A 12.53 9.67 8.50 7.66 6.07 5.67 5.37 5.32 5.08 4.76 3.77 2.91 2.66 2.58 2.19 2.09 1.86 1.70 1.31 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:z P:y P:z P:y P:z P:x P:z P:z P:z P:y P:x P:z P:z S S P:y P:z S S -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 -11.559 11.972 -30.323 -30.323 1.67 0.67 1.67 1.67 1.67 0.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 1.67 0.00 2.00 2.00 74 45 78 75 75 46 75 74 77 76 77 77 79 78 74 75 74 45 77 78 F C F F F C F F F F F F F F F F F C F F -15.001 2.00 40 A 14.24 9.50 8.74 7.56 6.26 5.70 4.98 4.47 4.35 4.19 3.53 3.40 3.30 2.92 2.23 2.09 1.72 1.35 1.23 1.13 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 P:y P:z P:z P:x P:y P:z P:x P:z P:z P:z P:y P:z P:x P:z S S P:z S S P:y P:z -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 11.972 -30.323 -30.323 -11.559 11.972 1.67 0.67 1.67 1.67 1.67 0.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 2.00 2.00 1.67 0.00 78 46 77 74 77 45 77 75 79 78 75 74 75 76 77 78 46 74 75 74 45 F C F F F C F F F F F F F F F F C F F F C -14.899 2.00 41 A 7.17 7.13 6.80 6.36 6.20 6.04 5.88 5.25 5.08 3.95 1.92 1.62 1.33 1.28 1.25 1.18 1.15 1.13 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 P:z P:z P:x P:z P:x P:y P:x P:z P:y P:y S P:z S P:x P:y S P:z P:y P:x -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -14.091 -11.559 -30.323 11.972 11.972 -30.323 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 0.67 0.67 1.67 1.67 1.67 2.00 1.67 2.00 0.00 0.00 2.00 1.67 1.67 1.67 78 74 76 75 79 46 45 77 76 79 43 79 76 45 46 79 76 75 77 F F F F F C C F F F C F F C C F F F F -14.671 2.00 42 A 5.45 5.44 2.86 2.85 2.41 2.36 2.33 2.22 2.21 2.17 2.00 2.00 1.69 1.53 1.50 1.40 1.37 1.31 1.24 1.20 1.17 1.16 1.16 1.15 1.15 1.12 1.07 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:y P:z P:y S S P:z P:z P:z P:z S S S S S S S P:y P:z P:x P:z P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -6.661 -11.559 -5.593 -11.559 -11.559 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -7.381 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 1.00 1.67 0.67 1.67 1.67 2.00 2.00 2.00 2.00 1.00 1.00 2.00 0.67 0.67 0.67 0.67 1.00 52 54 61 60 55 57 59 56 58 48 50 49 43 37 78 52 74 75 71 64 62 65 5 7 63 53 70 69 49 40 C C C C C C C C C C C C C H F C F F C C C C H H C C C C C N -14.660 2.00 43 A 6.17 6.09 3.45 3.40 2.94 2.92 2.58 2.56 2.46 2.39 2.33 2.11 1.72 1.72 1.70 1.60 1.45 1.43 1.37 1.35 1.32 1.32 1.31 1.30 1.23 1.15 1.11 1.03 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:z P:x P:x P:z S S S S S S P:y P:z S P:z S P:y P:x P:x S P:z S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 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1.00 1.00 0.67 1.00 2.00 2.00 2.00 2.00 0.67 0.67 60 61 52 54 70 68 50 49 69 48 71 47 55 53 72 21 22 5 51 7 65 63 56 58 59 63 C C C C C C C C C C C C C C C H H H C H C C C C C C -13.419 2.00 47 A 22.23 15.25 14.40 13.32 5.12 4.65 4.62 4.26 2.90 -1.68 1.46 1.19 -1.12 1 1 1 1 1 1 1 1 2 2 1 1 2 S S P:x P:x S S S S S S P:x D:x2-y2 P:x -14.091 -18.911 -5.593 -7.381 -14.091 -6.661 -6.661 -6.661 -4.834 12.567 -5.593 -5.278 15.778 2.00 2.00 0.67 1.00 2.00 1.00 1.00 1.00 1.00 0.00 0.67 2.00 0.00 66 41 67 41 67 35 34 33 73 66 66 73 41 C N C N C H H H Cu C C Cu N -13.405 2.00 48 A 5.06 4.95 4.79 4.69 2.85 2.81 2.71 2.67 2.52 2.40 1.90 1.88 1.81 1.71 1.59 1.57 1.53 1.50 1.43 1.38 1.17 1.16 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 S S S S S S S S P:z P:z P:z P:z P:y P:x P:y 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 2.00 2.00 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P:z P:y P:y P:z P:z P:x P:z P:z P:x P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 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 69 61 71 60 39 48 54 70 68 52 40 55 72 49 50 51 42 70 47 47 44 68 53 50 53 C C C C N C C C C C N C C C C C C C C C C C C C C -12.371 2.00 51 A 5.33 4.56 4.09 4.01 3.65 3.62 3.48 3.25 3.17 3.11 2.86 2.84 2.84 2.80 2.53 2.23 1.75 1.57 1.35 1.34 1.31 1.22 1.22 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:y P:y P:z P:z P:y P:x P:z P:x P:x P:z P:x P:z P:z P:z P:y P:y P:x P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 48 69 55 54 49 50 52 71 40 51 70 68 60 61 39 72 53 50 70 53 49 47 47 58 C C C C C C C C N C C C C C N C C C C C C C C C -12.225 2.00 52 A 12.70 12.19 5.24 4.87 3.40 2.89 2.86 2.67 2.52 2.41 2.27 1.91 1.66 1.45 1.37 1.34 1.25 1.15 1.09 1.03 1.01 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x S S S P:y P:y P:x P:y S S S D:x2-y2 P:x P:y P:z P:z D:z2 P:y -5.593 -7.381 -7.381 -5.593 -4.834 -6.661 -6.661 -7.381 -5.593 11.972 -5.593 -18.911 -14.091 -6.661 -5.278 -5.593 -11.559 -7.381 -5.593 -5.278 -7.381 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.00 0.67 2.00 2.00 1.00 2.00 0.67 1.67 1.00 0.67 2.00 1.00 67 41 40 66 73 35 34 39 55 66 66 41 66 37 73 71 79 41 51 73 41 C N N C Cu H H N C C C N C H Cu C F N C Cu N -12.025 2.00 53 A 5.92 5.60 5.22 4.39 4.22 3.82 3.12 1.84 1.70 1.54 1.51 1.45 1.40 1.35 1.34 1.34 1.33 1.25 1.24 1.23 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 P:x P:x P:y S P:x S S P:x P:x P:z P:y P:z P:z P:x S P:x P:y P:z P:y P:y S S -5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -18.911 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 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 2.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 71 41 55 38 67 37 3 43 66 72 43 61 51 60 41 47 52 54 53 66 35 34 C N C H C H H C C C C C C C N C C C C C H H -11.917 2.00 54 A 7.06 6.52 5.72 5.17 2.77 2.54 2.04 1.86 1.67 1.48 1.38 1.35 1.31 1.30 1.26 1.25 1.19 1.19 1.19 1.17 1.12 1.12 1.11 1.10 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S S P:y P:x P:y P:x P:y P:x P:z S P:x P:z P:y P:x P:x P:y S P:x P:z P:y P:z P:y P:z P:y -5.593 -5.593 -6.661 -6.661 -7.381 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -18.911 -5.593 -5.593 -5.593 -11.559 -5.593 -11.559 -18.911 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.67 0.67 1.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 71 55 38 37 39 40 69 39 52 60 72 39 42 51 53 76 47 79 40 68 54 71 61 44 47 40 C C H H N N C N C C C N C C C F C F N C C C C C C N -11.640 2.00 55 A 18.69 11.45 9.61 6.64 6.16 6.03 3.81 2.97 2.90 2.72 1.96 1.59 1.52 1.37 1.15 1.10 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y P:x S P:x P:y P:y P:y P:z P:x P:y P:x S P:y P:x P:y S S P:y -5.593 -11.559 -6.661 -11.559 -11.559 -5.593 -7.381 -11.559 -7.381 -11.559 -5.593 -18.911 -11.559 -11.559 -5.593 10.544 -6.661 -11.559 0.67 1.67 1.00 1.67 1.67 0.67 1.00 1.67 1.00 1.67 0.67 2.00 1.67 1.67 0.67 0.00 1.00 1.67 67 75 33 74 76 66 41 74 41 74 66 41 77 79 69 33 34 78 C F H F F C N F N F C N F F C H H F -11.612 2.00 56 A 28.80 13.55 11.06 7.51 7.14 4.90 2.24 2.17 1.92 1.73 1.58 1.54 1.46 1.31 1.22 1.11 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 P:z P:z S S P:z P:y P:y P:x S P:y P:z P:y P:z S P:z P:y -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -5.593 10.544 -11.559 -11.559 -11.559 -11.559 10.544 -11.559 -7.381 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.00 1.67 1.67 1.67 1.67 0.00 1.67 1.00 67 66 34 35 41 67 66 67 34 78 78 77 76 35 79 41 C C H H N C C C H F F F F H F N -11.610 2.00 57 A 15.46 10.62 8.09 7.84 7.69 5.60 4.85 4.28 3.65 3.06 2.51 2.01 1.80 1.73 1.67 1.39 1.29 1.01 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:y P:z S S P:z P:y P:x P:x P:y P:z P:y P:y P:z P:x -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -6.661 -6.661 -5.593 -5.593 -11.559 -11.559 -11.559 -7.381 -11.559 -7.381 -11.559 -5.593 1.67 1.67 0.67 1.67 0.67 1.67 1.00 1.00 0.67 0.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 0.67 77 78 67 79 67 78 33 35 66 66 75 78 76 41 74 41 79 48 F F C F C F H H C C F F F N F N F C -11.582 2.00 58 A 25.03 13.80 11.72 8.02 7.73 5.18 3.62 3.13 2.77 2.32 2.24 1.65 1.35 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:z P:y P:y P:z P:y P:x 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 -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 1.67 1.67 0.67 79 77 76 78 78 75 74 74 77 79 75 79 67 F F F F F F F F F F F F C -11.578 2.00 59 A 26.40 12.27 11.46 8.09 6.80 6.46 4.56 3.37 2.78 2.75 2.01 1.93 1.46 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:x P:x P:x P:z P:y P:x P:x P:x -11.559 -11.559 -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 1.67 1.67 76 75 79 74 74 77 78 75 78 77 79 74 76 F F F F F F F F F F F F F -11.542 2.00 60 A 15.86 11.13 11.01 10.88 7.48 6.68 6.67 5.30 3.57 3.51 2.22 2.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:y P:x P:y P:z P:z S P:y P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -6.661 -5.593 -11.559 -7.381 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 1.67 1.00 0.67 1.67 1.00 75 77 76 74 78 79 67 74 78 33 66 74 41 F F F F F F C F F H C F N -11.291 2.00 61 A 6.47 4.81 4.44 3.61 3.55 3.42 3.28 2.72 1.85 1.79 1.77 1.71 1.69 1.66 1.62 1.59 1.56 1.48 1.45 1.43 1.37 1.33 1.31 1.27 1.12 1.11 1.10 1.09 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 1 1 1 1 1 1 1 P:x P:y P:y S S P:x P:y P:y P:x S S P:z P:y P:x P:z P:x S P:z P:x S P:y P:x S P:x P:y P:y S P:y P:y P:z S -11.559 -5.593 -11.559 -6.661 -6.661 -7.381 -5.593 -5.593 -7.381 -14.091 -14.091 -5.593 -11.559 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -18.911 -7.381 -7.381 -5.593 -14.091 1.67 0.67 1.67 1.00 1.00 1.00 0.67 0.67 1.00 2.00 2.00 0.67 1.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 0.67 0.67 1.00 1.67 0.67 0.67 2.00 1.00 1.00 0.67 2.00 79 52 79 6 4 40 54 57 41 53 51 53 76 60 54 61 55 51 48 12 59 50 19 76 56 58 40 39 40 59 48 F C F H H N C C N C C C F C C C C C C H C C H F C C N N N C C -11.180 2.00 62 A 9.67 5.86 3.86 3.70 3.52 2.90 2.32 2.05 2.02 1.84 1.81 1.75 1.62 1.59 1.58 1.58 1.55 1.53 1.52 1.48 1.45 1.43 1.38 1.33 1.20 1.18 1.06 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 S S P:x P:x P:z P:x P:z P:z P:z P:y P:y S S S S S S P:x D:x2-y2 S P:y P:y P:y P:x P:y P:y S -11.559 -7.381 -6.661 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -14.091 -14.091 -6.661 -18.911 -5.593 -5.278 -14.091 -5.593 -11.559 -5.593 -11.559 -5.593 -11.559 -6.661 1.67 1.00 1.00 1.00 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 2.00 2.00 1.00 2.00 0.67 2.00 2.00 0.67 1.67 0.67 1.67 0.67 1.67 1.00 76 39 8 36 60 76 61 61 72 47 64 52 69 6 47 72 69 4 39 62 73 71 67 75 54 79 70 74 27 F N H H C F C C C C C C C H C C C H N C Cu C C F C F C F H -11.134 2.00 63 A 6.33 4.64 4.54 4.24 4.20 4.09 3.68 3.34 2.92 2.91 2.62 2.25 2.00 1.93 1.86 1.46 1.43 1.40 1.26 1.22 1.17 1.05 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:x P:x P:y S P:y S P:y P:y P:x P:x P:x P:z P:x P:y P:x P:x P:z S P:y -7.381 -11.559 -7.381 -11.559 -7.381 -11.559 -5.593 -11.559 -6.661 -11.559 -18.911 -5.593 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 1.00 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C C C C C C C C C C H H H H H H C C C C C C C C -11.001 2.00 65 A 4.66 4.53 3.49 3.36 3.18 2.86 2.79 2.67 2.65 2.50 2.20 2.09 1.86 1.84 1.78 1.77 1.76 1.65 1.47 1.41 1.41 1.40 1.28 1.21 1.20 1.17 1.17 1.06 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:x P:x P:x P:y P:y P:z P:z P:z P:y P:x S P:x S P:y P:y P:z P:y S S S S P:y P:y S P:y S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 47 61 68 64 60 63 72 62 65 53 70 72 60 49 70 8 65 36 51 52 54 56 31 27 25 32 63 58 29 57 24 C C C C C C C C C C C C C C C H C H C C C C H H H H C C H C H -10.950 2.00 66 A 4.47 3.67 3.52 3.43 3.40 3.08 3.02 2.99 2.89 2.76 2.68 2.58 2.51 2.40 2.34 2.28 2.17 2.07 2.00 1.92 1.72 1.66 1.61 1.40 1.30 1.28 1.22 1.15 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:z P:x P:y S S P:z S P:y S P:z S S P:x S P:y S S P:y P:x P:y P:z P:z P:x P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 -6.661 -6.661 -5.593 -5.593 -11.559 -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 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 58 62 57 52 60 56 65 18 3 59 13 63 2 54 17 28 43 11 64 30 23 43 59 76 64 61 54 63 61 C C C C C C C H H C H C H C H H C H C H H C C F C C C C C -10.874 2.00 67 A 4.93 4.14 4.01 3.99 3.97 3.31 3.23 3.21 3.08 3.00 2.99 2.86 2.79 2.54 2.28 1.89 1.85 1.81 1.70 1.56 1.40 1.39 1.28 1.27 1.24 1.16 1.16 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:x P:y P:y S S P:z S P:y P:y S P:y P:x S S P:x P:y P:y P:x S S P:z P:z P:z P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -11.559 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.67 65 56 52 57 61 74 64 23 28 60 11 63 62 13 54 58 2 30 77 39 52 65 18 17 56 61 64 64 77 C C C C C F C H H C H C C H C C H H F N C C H H C C C C F -10.841 2.00 68 A 8.30 6.52 6.16 4.53 3.66 2.72 2.35 2.27 2.16 2.07 1.98 1.86 1.85 1.72 1.72 1.66 1.52 1.51 1.42 1.42 1.36 1.28 1.26 1.23 1.19 1.17 1.16 1.16 1.16 1.15 1.12 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:y P:x P:z P:z P:y P:z P:z P:x P:z P:x S P:y P:x S P:x P:z P:x P:z P:x S P:y S P:z P:x P:z P:z P:z P:z P:y -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -11.559 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0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.67 0.67 76 79 3 76 79 77 78 75 74 55 71 43 39 40 43 48 69 37 72 51 38 78 47 F F H F F F F F F C C C N N C C C H C C H F C -10.771 2.00 70 A 11.06 8.35 5.26 3.93 3.84 3.52 2.64 2.62 2.52 1.86 1.83 1.80 1.77 1.54 1.46 1.44 1.27 1.25 1.20 1.17 1.15 1.12 1.08 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 P:y P:x P:y P:y P:x P:x P:y P:x P:y P:x P:z P:z P:y P:x P:x S S S S S P:y S P:y P:x P:y P:x -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -7.381 -7.381 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -11.559 -5.593 -11.559 -11.559 1.67 1.67 1.67 0.67 1.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.67 0.67 1.67 1.67 76 79 79 55 76 71 48 69 40 39 51 72 39 40 44 37 38 6 4 8 42 36 78 58 77 74 F F F C F C C C N N C C N N C H H H H H C H F C F F -10.765 2.00 71 A 10.95 9.46 8.79 8.13 4.07 3.75 3.26 2.99 2.82 2.55 1.63 1.55 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:y P:z P:z P:x P:z P:z 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 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67 0.67 74 75 78 77 75 76 74 77 79 78 56 63 58 F F F F F F F F F F C C C -10.656 2.00 72 A 4.77 3.96 3.56 3.02 2.82 2.67 2.50 2.49 2.46 2.42 2.25 2.16 2.02 1.91 1.90 1.76 1.74 1.73 1.67 1.65 1.64 1.55 1.51 1.40 1.39 1.37 1.33 1.33 1.31 1.29 1.29 1.28 1.28 1.26 1.22 1.22 1.17 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 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y S S S S P:x P:y P:z P:x P:z P:y P:y P:z P:z P:x P:z P:x P:z P:z P:z P:z P:z P:z P:z P:z P:y S P:y P:z P:z P:z S S S P:x P:x -11.559 -11.559 -11.559 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 -7.381 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -6.661 -5.593 -11.559 1.67 1.67 1.67 0.67 1.00 1.00 1.00 1.00 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 1.67 0.67 1.00 0.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.67 77 78 75 62 2 28 18 13 57 74 44 58 42 59 65 78 59 64 79 56 52 64 74 43 39 60 76 62 64 11 63 67 57 40 23 17 30 61 77 F F F C H H H H C F C C C C C F C C F C C C F C N C F C C H C C C N H H H C F -10.481 2.00 73 A 8.86 5.07 4.41 3.19 3.00 2.67 2.51 2.50 2.29 2.27 2.14 2.13 1.99 1.98 1.90 1.88 1.83 1.57 1.54 1.54 1.46 1.36 1.33 1.29 1.27 1.15 1.08 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:z P:x P:z P:z P:y P:z P:x P:z P:x P:y S P:x P:y P:y P:y P:y S S P:z P:z S S S P:x -11.559 -11.559 -11.559 -11.559 -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 -14.091 -14.091 -11.559 -5.593 -6.661 -14.091 -6.661 -5.593 1.67 1.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 2.00 2.00 1.67 0.67 1.00 2.00 1.00 0.67 78 75 77 74 52 62 49 57 56 60 59 50 58 54 61 3 48 69 68 59 70 44 42 75 65 18 43 20 44 F F F F C C C C C C C C C C C H C C C C C C C F C H C H C -10.446 2.00 74 A 5.35 4.97 3.70 3.12 2.87 2.66 2.58 2.56 2.33 2.24 2.22 2.18 2.15 2.04 1.98 1.90 1.89 1.86 1.67 1.64 1.63 1.59 1.51 1.48 1.45 1.43 1.42 1.42 1.38 1.38 1.23 1.14 1.12 1.09 1.09 1.09 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:y P:x P:y P:x S P:x S S P:x S P:z S S P:z S P:z P:z P:y P:x P:z S P:z P:z P:z P:x P:x P:y P:y P:x P:y P:z P:z P:z P:x -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -6.661 -6.661 -11.559 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 1.67 1.67 0.67 1.67 0.67 0.67 0.67 1.67 1.00 0.67 1.00 1.00 1.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.67 1.00 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 74 77 58 75 65 56 62 77 28 57 13 17 78 11 63 23 30 52 2 64 60 63 61 78 18 74 79 57 64 59 54 58 54 64 76 56 69 65 F F C F C C C F H C H H F H C H H C H C C C C F H F F C C C C C C C F C C C -10.333 2.00 75 A 10.61 9.65 7.94 7.42 7.15 6.96 4.04 3.95 3.76 3.51 3.05 2.94 2.17 2.17 2.00 1.88 1.48 1.30 1.08 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 P:x P:x P:z D:x2-y2 P:z P:y P:y P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -7.381 -11.559 -11.559 -11.559 -11.559 -5.278 -11.559 -11.559 -11.559 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 2.00 1.67 1.67 1.67 0.67 0.67 74 75 78 79 77 76 40 76 39 74 79 75 75 73 77 78 77 42 44 F F F F F F N F N F F F F Cu F F F C C -10.253 2.00 76 A 5.04 4.40 3.87 3.43 3.40 3.30 3.26 2.93 2.62 2.59 2.59 2.20 2.10 2.05 2.02 1.74 1.48 1.47 1.46 1.31 1.24 1.21 1.21 1.16 1.16 1.10 1.10 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:x P:y P:z P:y P:z P:z P:z P:y P:z P:x P:x P:z S P:y P:x S P:y S S P:y S P:y P:y P:x S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -11.559 -6.661 -6.661 -11.559 -6.661 -11.559 -5.593 -11.559 -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 1.00 1.67 0.67 1.00 1.67 1.00 1.00 1.67 1.00 1.67 0.67 1.67 1.00 60 62 63 52 54 61 57 68 65 58 56 70 64 50 49 59 32 79 59 29 76 19 16 77 27 78 69 74 24 C C C C C C C C C C C C C C C C H F C H F H H F H F C F H -10.136 2.00 77 A 5.11 4.96 4.94 4.68 4.32 4.13 3.79 3.54 3.37 2.69 2.32 2.09 1.85 1.73 1.73 1.72 1.63 1.59 1.55 1.46 1.46 1.30 1.27 1.24 1.17 1.16 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 P:z P:y P:x P:z P:y P:z P:z P:z P:z P:z P:z S P:x P:x P:z S S P:x P:y P:z S P:x P:y P:z S 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2.00 80 A 19.05 17.75 11.62 8.40 5.58 4.96 3.19 2.91 1.57 1.47 1.28 1.27 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:y P:z P:z P:z P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -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 0.67 0.67 0.67 75 76 74 74 77 79 78 78 62 63 61 60 F F F F F F F F C C C C -9.935 2.00 81 A 12.17 11.21 7.07 5.35 4.50 3.78 3.34 3.30 2.78 2.50 2.47 2.35 2.17 1.83 1.69 1.46 1.38 1.31 1.27 1.14 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:z P:x P:x P:z P:x P:x P:x P:z P:y P:z S S P:z P:z P:x P:y S -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -11.559 -11.559 -5.593 -6.661 1.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 0.67 1.67 0.67 1.67 0.67 0.67 0.67 1.00 1.00 0.67 1.67 1.67 0.67 1.00 79 77 78 78 57 76 52 75 56 74 54 77 58 59 59 14 20 62 74 79 60 9 F F F F C F C F C F C F C C C H H C F F C H -9.845 2.00 82 A 6.79 6.56 5.89 5.09 4.94 3.91 3.59 2.85 2.70 2.69 2.69 2.40 2.27 2.17 2.07 1.81 1.79 1.69 1.32 1.28 1.22 1.21 1.16 1.13 1.10 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:x P:z P:y P:z P:z P:z P:y P:x P:z P:z S S P:y S S P:z P:z S P:z S P:x P:z -5.593 -7.381 -5.593 -7.381 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -11.559 -11.559 -6.661 -11.559 -6.661 -5.593 -11.559 0.67 1.00 0.67 1.00 0.67 1.67 0.67 1.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.67 1.67 1.00 1.67 1.00 0.67 1.67 44 40 42 39 43 78 53 74 51 47 55 75 77 72 71 6 4 57 8 36 77 79 12 75 19 62 76 C N C N C F C F C C C F F C C H H C H H F F H F H C F -9.744 2.00 83 A 4.66 4.61 4.50 4.39 4.18 4.17 3.55 3.39 2.02 1.83 1.62 1.37 1.21 1.18 1.16 1.10 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:y P:y P:x P:y P:x P:x P:y P:y D:xy P:x P:y P:y P:x P:x P:y -11.559 -6.661 -6.661 -11.559 -5.593 -5.593 -7.381 -7.381 -5.593 -7.381 -11.559 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.67 1.00 1.00 1.67 0.67 0.67 1.00 1.00 0.67 1.00 1.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 79 38 37 76 55 71 39 40 44 41 79 73 65 42 43 43 72 56 F H H F C C N N C N F Cu C C C C C C -9.598 2.00 84 A 5.51 4.91 4.63 4.47 3.77 3.63 3.46 3.31 3.24 2.72 2.69 2.61 2.60 1.97 1.89 1.86 1.83 1.82 1.80 1.76 1.56 1.54 1.50 1.41 1.34 1.32 1.27 1.24 1.23 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:z P:z S S S S P:z P:z S P:x S S P:z P:z P:y P:x P:y P:z P:x S P:y S S S P:z S S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -7.381 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -7.381 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 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 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 47 72 57 53 51 71 6 8 36 12 39 55 4 62 19 27 64 59 58 64 59 42 65 32 56 15 14 10 40 25 26 C C C C C C H H H H N C H C H H C C C C C C C H C H H H N H H -9.566 2.00 85 A 6.32 4.69 4.32 4.07 4.05 3.63 3.62 3.60 2.74 2.49 2.08 1.94 1.93 1.84 1.76 1.37 1.32 1.32 1.31 1.28 1.23 1.23 1.17 1.16 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 P:x S P:x P:x S P:y P:y S S P:y S S S P:x S S P:x P:y S P:x P:y S P:y P:y P:y P:y -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.67 0.67 63 38 71 65 37 55 56 31 25 58 29 10 24 70 15 9 68 50 16 44 47 8 42 72 74 49 C H C C H C C H H C H H H C H H C C H C C H C C F C -9.516 2.00 86 A 5.43 5.10 5.08 4.61 4.10 4.05 4.01 3.88 3.19 3.18 3.03 2.94 2.69 2.42 2.32 2.14 2.03 1.85 1.64 1.55 1.43 1.37 1.33 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:y P:z S P:y P:z P:z S S P:x S S S P:z P:y P:z P:z P:x P:x S S P:y -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -11.559 -5.593 -6.661 -6.661 -11.559 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.67 0.67 1.00 1.00 1.67 64 44 65 59 43 26 58 42 40 20 25 62 27 15 19 64 57 39 59 78 63 1 32 74 C C C C C H C C N H H C H H H C C N C F C H H F -9.507 2.00 87 A 8.41 7.45 6.81 6.68 5.07 4.92 4.25 3.80 3.74 3.59 3.09 2.30 2.21 2.19 2.17 1.74 1.61 1.61 1.39 1.23 1.19 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:y S S P:x S P:x S S S S S S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 62 56 63 57 58 1 10 14 31 59 15 20 64 32 65 12 9 26 29 16 25 C C C C C H H H H C H H C H C H H H H H H -9.363 2.00 88 A 7.87 5.52 4.56 4.16 3.97 3.51 3.12 3.10 2.78 2.45 2.31 2.25 2.22 1.92 1.81 1.74 1.72 1.66 1.53 1.16 1.15 1.14 1.11 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y S P:y P:y P:y P:y P:x S S S S S P:x S S S P:x S P:x P:z P:z S -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 62 64 1 57 26 59 58 41 56 63 32 14 20 27 15 65 38 10 31 72 8 47 41 64 12 C C H C H C C N C C H H H H H C H H H C H C N C H -9.340 2.00 89 A 25.48 8.20 3.39 3.37 2.66 2.48 2.07 1.92 1.59 1.50 1.49 1.47 1.38 1.36 1.22 1.22 1.16 1.10 1.09 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S S P:y P:y P:y P:y S S P:y S S S P:x S P:y P:y S -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 1.00 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 1.00 0.67 0.67 1.00 41 66 67 33 37 57 59 53 51 6 20 55 34 14 29 63 19 50 48 12 N C C H H C C C C H H C H H H C H C C H -9.305 2.00 90 A 31.22 10.72 5.46 4.14 3.72 2.74 2.42 2.16 2.16 1.68 1.36 1.26 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:z P:y D:xz P:y P:x S P:z P:z -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.278 -5.593 -7.381 -6.661 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 41 66 67 35 34 65 63 73 60 41 24 42 61 N C C H H C C Cu C N H C C -9.249 2.00 91 A 5.74 4.73 4.23 4.01 3.99 3.72 3.34 3.24 3.12 2.92 2.60 2.55 2.51 2.50 2.41 2.32 2.28 1.98 1.96 1.92 1.82 1.57 1.57 1.38 1.20 1.18 1.16 1.15 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:z P:y S P:z P:x S P:y S S S S P:y P:z P:y P:z S S S S S S P:z P:z P:y S -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -7.381 -5.593 -5.593 -6.661 0.67 0.67 0.67 1.00 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 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 63 65 64 24 72 56 29 47 62 26 57 36 8 1 25 59 65 58 71 9 31 14 20 16 10 40 51 65 15 C C C H C C H C C H C H H H H C C C C H H H H H H N C C H -9.175 2.00 92 A 14.16 5.48 3.80 3.24 3.19 2.93 2.73 2.57 2.42 1.87 1.69 1.68 1.65 1.36 1.31 1.30 1.30 1.30 1.21 1.21 1.11 1.09 1.09 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 P:y P:y P:z P:x S P:y P:z S P:y S P:x S P:y P:y P:z P:x P:x D:x2-y2 P:y P:y P:z S P:y P:x P:x -7.381 -5.593 -5.593 -7.381 -6.661 -7.381 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -11.559 -5.593 -11.559 -5.593 -5.278 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.67 0.67 1.67 0.67 2.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 41 66 58 40 16 39 56 9 48 33 69 29 67 76 50 79 63 73 71 56 63 24 40 43 47 N C C N H N C H C H C H C F C F C Cu C C C H N C C -9.175 2.00 93 A 6.31 5.78 4.61 4.51 4.03 3.95 3.91 3.79 2.95 2.52 2.50 2.33 2.10 2.04 1.85 1.40 1.40 1.40 1.39 1.36 1.32 1.21 1.20 1.13 1.10 1.07 1.06 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z S S S S P:z P:z P:z P:y P:z P:z S S P:z S P:z P:y P:z S P:y S P:x S P:z P:y S P:x P:z -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 51 56 53 4 6 16 9 41 58 72 58 55 47 36 8 66 10 42 59 43 14 57 15 63 24 44 53 29 58 71 C C C H H H H N C C C C C H H C H C C C H C H C H C C H C C -9.056 2.00 94 A 4.47 4.37 3.68 3.63 3.29 3.24 2.59 2.58 2.42 2.39 1.79 1.75 1.72 1.68 1.66 1.64 1.62 1.61 1.59 1.55 1.51 1.47 1.32 1.29 1.28 1.27 1.26 1.23 1.20 1.19 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 1 1 P:z P:z S S P:x P:z P:y S P:z S P:y P:y P:x P:z P:x S P:y P:y D:x2-y2 P:x S P:y P:x P:y P:y S P:x P:z P:y P:x S P:x P:x P:y -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.278 -5.593 -6.661 -5.593 -5.593 -11.559 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 1.00 0.67 0.67 1.67 1.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 63 65 24 29 69 56 39 9 58 16 48 69 48 70 49 23 68 65 73 58 30 42 55 74 75 11 63 50 71 53 17 40 43 43 C C H H C C N H C H C C C C C H C C Cu C H C C F F H C C C C H N C C -8.807 2.00 95 A 4.62 4.56 3.79 3.37 2.89 2.86 2.80 2.71 2.68 2.62 2.51 2.48 2.45 2.44 2.41 2.12 2.02 1.96 1.88 1.82 1.72 1.68 1.52 1.50 1.41 1.38 1.37 1.37 1.31 1.30 1.24 1.23 1.19 1.19 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:z P:x P:y P:x P:x P:x S S S P:y P:z P:y S P:y P:x P:z P:y S P:x P:x P:x S P:y S S P:y P:z S S P:y S P:z P:y P:x S S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -4.834 -5.593 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 59 55 71 51 50 53 19 18 13 72 64 47 12 70 56 57 68 32 49 58 40 27 39 2 11 65 62 28 17 63 73 54 69 57 30 23 C C C C C C H H H C C C H C C C C H C C N H N H H C C H H C Cu C C C H H -8.697 2.00 96 A 9.84 9.13 7.52 6.34 2.55 2.17 2.05 1.99 1.94 1.82 1.66 1.52 1.52 1.49 1.44 1.39 1.35 1.11 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:x P:x P:z S P:z S D:xz D:yz P:z S P:x P:x S S P:y -7.381 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -5.278 -5.278 -5.593 -6.661 -11.559 -5.593 -6.661 -6.661 -11.559 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 2.00 2.00 0.67 1.00 1.67 0.67 1.00 1.00 1.67 39 40 42 44 49 40 70 65 27 64 24 73 73 61 9 78 47 7 20 74 N N C C C N C C H C H Cu Cu C H F C H H F -8.676 2.00 97 A 4.63 3.75 3.58 3.31 3.17 3.11 2.93 2.73 2.33 2.29 2.26 2.15 2.15 1.99 1.85 1.84 1.80 1.63 1.58 1.44 1.41 1.41 1.20 1.19 1.18 1.13 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 P:z P:x P:x P:z D:x2-y2 P:x P:z S P:z S S P:y P:z P:x P:z P:x P:x S P:y S P:z P:y -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.278 -7.381 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.67 1.00 0.67 1.00 0.67 0.67 62 32 55 64 53 60 51 68 40 73 40 63 28 61 2 27 57 39 49 65 44 77 29 71 14 58 50 C H C C C C C C N Cu N C H C H H C N C C C F H C H C C -8.623 2.00 98 A 5.30 5.19 4.41 3.37 3.18 3.02 2.78 2.77 2.74 2.71 2.35 2.21 2.10 2.07 1.81 1.78 1.40 1.31 1.19 1.10 1.09 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 P:y P:z P:z P:z P:y P:y P:z S P:y P:z P:z S S S P:y D:x2-y2 P:y P:y P:z S P:y S P:z -7.381 -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 -5.278 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 1.00 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 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 39 57 59 52 71 72 54 19 47 58 56 18 12 13 49 73 70 50 50 37 55 16 63 N C C C C C C H C C C H H H C Cu C C C H C H C -8.486 2.00 99 A 4.79 4.03 3.45 3.40 3.03 2.49 1.89 1.73 1.69 1.44 1.43 1.42 1.39 1.38 1.30 1.23 1.21 1.17 1.15 1.13 1.13 1.10 1.09 1.06 1.05 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:y P:z P:x P:z P:z P:x P:z P:z P:x P:x P:z P:z P:z P:z P:y P:y P:y P:x P:x P:x P:y S P:y S P:y S S -5.278 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -7.381 -5.593 -5.593 -11.559 -11.559 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 2.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 1.67 1.67 1.00 0.67 1.00 0.67 1.00 1.00 73 39 62 40 60 63 68 52 57 70 64 64 56 61 65 42 74 41 44 71 77 75 1 64 30 59 26 14 Cu N C N C C C C C C C C C C C C F N C C F F H C H C H H -8.460 2.00 100 A 8.40 7.94 7.84 6.74 6.15 5.53 5.52 5.10 4.40 4.03 3.37 2.91 1.56 1.30 1.30 1.27 1.08 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S S P:x S P:x P:x P:z P:z P:z P:y P:y P:y 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 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 56 57 58 11 17 18 52 13 59 54 59 41 66 63 62 65 23 2 30 C C C H H H C H C C C N C C C C H H H -8.339 2.00 101 A 5.34 4.99 4.91 4.60 4.39 4.38 4.30 4.17 3.95 3.59 3.56 3.47 3.13 2.80 2.72 2.34 2.10 2.10 2.09 1.85 1.84 1.84 1.53 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:y P:x P:y P:x S P:x P:x S P:y S S P:x P:x P:y S P:y P:y P:y S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 57 64 56 71 52 65 59 61 55 11 54 58 23 72 17 28 51 53 47 13 60 63 62 18 C C C C C C C C C H C C H C H H C C C H C C C H -8.332 2.00 102 A 9.74 7.29 7.23 5.86 5.83 5.24 5.15 4.68 4.28 3.46 2.64 2.38 2.17 2.14 1.71 1.71 1.59 1.42 1.05 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 P:y P:y S P:y P:z P:x P:x S P:z P:x S P:z P:x -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 62 63 30 65 2 23 60 64 28 61 64 58 59 17 41 54 18 63 57 C C H C H H C C H C C C C H N C H C C -8.190 2.00 103 A 5.75 4.62 4.39 4.15 4.05 3.83 3.59 3.54 3.40 3.30 3.02 3.02 3.01 2.95 2.80 2.64 2.54 2.54 2.53 2.48 2.18 2.17 2.09 1.93 1.92 1.91 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:y P:y P:y P:x P:y P:x P:x S P:x S S S P:y P:x P:y P:x S S P:x P:x S S -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 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 62 64 63 57 71 60 65 59 61 56 52 2 55 30 28 23 72 54 47 58 11 17 51 53 18 13 C C C C C C C C C C C H C H H H C C C C H H C C H H -8.074 2.00 104 A 5.08 5.07 4.52 4.42 4.41 4.37 4.16 3.76 2.63 2.23 2.20 2.18 2.16 1.95 1.94 1.93 1.88 1.85 1.78 1.65 1.62 1.55 1.54 1.52 1.47 1.34 1.24 1.19 1.14 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:y P:y S S P:x P:x P:z S S S S S S P:y S S P:y P:y P:y P:x P:x P:x P:z P:x P:z P:z P:z P:z -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 7 5 52 54 21 22 60 61 43 10 20 15 14 26 1 58 25 31 56 57 59 65 63 62 44 64 70 42 68 50 H H C C H H C C C H H H H H H C H H C C C C C C C C C C C C -7.920 2.00 105 A 8.54 7.23 4.92 4.55 3.77 3.71 3.46 3.20 3.14 2.96 2.82 2.74 2.63 1.52 1.51 1.43 1.42 1.28 1.22 1.18 1.17 1.15 1.15 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 S P:z P:z S P:z S S P:x P:z P:z P:z P:z P:y S S P:y S P:x P:z P:z P:x S P:x P:z P:y -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 5 52 56 10 54 22 14 61 48 50 58 57 52 26 25 56 4 65 49 40 56 16 64 55 57 H C C H C H H C C C C C C H H C H C C N C H C C C -7.914 2.00 106 A 8.41 6.83 6.08 4.79 3.86 3.68 2.94 2.38 2.21 2.17 2.12 1.95 1.88 1.86 1.82 1.77 1.76 1.64 1.62 1.51 1.45 1.41 1.40 1.38 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:x S P:y S S S P:y P:y S P:y S P:y P:x P:y P:x S P:y P:x P:x P:x P:x P:y S -6.661 -5.593 -6.661 -5.593 -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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 1.00 0.67 1.00 0.67 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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 7 54 21 60 15 58 20 31 1 49 59 22 55 37 52 68 53 63 38 50 72 71 61 62 51 5 H C H C H C H H H C C H C H C C C C H C C C C C C H -7.874 2.00 107 A 8.06 6.63 4.22 4.02 3.88 3.26 3.02 3.02 2.74 2.51 2.21 2.21 2.11 2.09 1.81 1.74 1.55 1.43 1.38 1.35 1.22 1.18 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:x P:z S P:x S P:z P:x P:z P:z P:z S P:z P:z S P:y S P:x S P:z P:x S P:z -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 22 61 60 25 65 26 65 64 61 69 63 7 68 62 28 54 32 68 36 50 47 29 64 H C C H C H C C C C C H C C H C H C H C C H C -7.864 2.00 108 A 8.22 3.67 3.67 3.36 3.28 3.22 2.88 2.53 2.44 2.35 2.32 2.07 1.88 1.84 1.75 1.67 1.48 1.42 1.37 1.35 1.27 1.22 1.20 1.20 1.18 1.15 1.13 1.09 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S P:x P:y S P:z P:z P:z S P:z P:y P:z P:y P:y S P:x S S P:x S P:y S P:y S S P:y P:z P:x -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 21 31 60 1 60 52 5 70 61 63 7 62 63 69 49 54 38 62 27 2 63 37 55 24 51 14 8 57 65 72 H H C H C C H C C C H C C C C C H C H H C H C H C H H C C C -7.727 2.00 109 A 3.92 3.90 3.79 3.78 3.70 3.49 3.40 3.24 2.64 2.25 2.19 2.13 2.12 2.04 1.54 1.51 1.32 1.32 1.32 1.29 1.22 1.22 1.20 1.19 1.18 1.18 1.17 1.17 1.14 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 P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:x P:z P:z P:z S S S S S S P:z S P:z S S P:z P:z S S S D:xz -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.278 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 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 2.00 42 49 50 70 68 44 40 39 52 54 60 61 48 69 12 19 27 6 32 4 60 9 52 8 16 55 71 36 24 29 73 C C C C C C N N C C C C C C H H H H H H C H C H H C C H H H Cu -6.603 2.00 110 A 33.84 18.00 8.68 7.50 5.88 4.61 3.38 2.98 2.78 1 1 1 1 1 1 1 1 1 D:xz D:z2 P:z D:yz D:xy P:z P:z P:z P:z -5.278 -5.278 -5.593 -5.278 -5.278 -7.381 -5.593 -7.381 -5.593 2.00 2.00 0.67 2.00 2.00 1.00 0.67 1.00 0.67 73 73 43 73 73 39 44 40 66 Cu Cu C Cu Cu N C N C -6.465 2.00 111 A 17.01 14.87 12.82 5.61 4.37 3.45 3.27 3.24 2.93 2.61 1.91 1.88 1.64 1.43 1.29 1.23 1.16 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x D:x2-y2 P:x P:y P:y P:x P:x P:x P:x D:xy P:z P:y D:z2 P:z P:y D:yz P:y P:y -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 48 73 55 69 71 50 49 51 53 73 48 66 73 55 47 73 68 72 C Cu C C C C C C C Cu C C Cu C C Cu C C -6.393 2.00 112 A 29.44 10.68 10.67 8.64 6.41 3.58 2.86 2.80 2.54 2.03 1.89 1.25 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:yz P:y P:y D:xz P:x P:y P:x P:y P:y P:y P:x -5.278 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 73 73 69 71 73 48 68 55 70 47 72 69 Cu Cu C C Cu C C C C C C C -6.336 2.00 113 A 49.90 20.66 8.20 4.10 2.78 1.71 1.14 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z P:z D:z2 P:y -5.278 -5.278 -5.278 -5.593 -5.593 -5.278 -5.593 2.00 2.00 2.00 0.67 0.67 2.00 0.67 73 73 73 42 44 73 72 Cu Cu Cu C C Cu C -6.239 2.00 114 A 16.08 15.85 12.46 12.00 4.26 4.23 3.52 3.19 2.87 1.43 1.32 1.24 1.11 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:x P:x D:yz P:z P:z P:y P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 72 47 68 70 51 53 49 50 73 47 70 64 72 72 68 C C C C C C C C Cu C C C C C C -6.199 2.00 115 A 16.80 15.99 12.66 12.45 3.78 3.62 2.96 2.81 2.61 2.00 1.89 1.56 1.52 1.44 1.06 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 D:yz P:y P:z P:z P:z D:xz P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 0.67 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 51 53 49 50 47 72 68 73 70 53 50 51 73 59 49 C C C C C C C Cu C C C C Cu C C -6.120 2.00 116 A 40.26 24.63 2.87 2.77 2.49 2.43 1.55 1.48 1.43 1.42 1.34 1 1 1 1 1 2 1 1 2 1 1 D:xy D:z2 P:x P:x P:x S P:y P:y P:x P:y P:x -5.278 -5.278 -5.593 -5.593 -7.381 -4.834 -7.381 -5.593 -0.001 -5.593 -5.593 2.00 2.00 0.67 0.67 1.00 1.00 1.00 0.67 0.00 0.67 0.67 73 73 48 55 40 73 39 71 73 69 49 Cu Cu C C N Cu N C Cu C C -5.980 2.00 117 A 36.38 9.79 7.35 6.73 6.32 5.44 5.41 2.17 2.15 1.67 1.35 1 1 1 1 1 2 1 1 1 1 1 D:xy D:xz D:yz D:z2 P:y S P:y P:y P:y P:x P:x -5.278 -5.278 -5.278 -5.278 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 73 73 73 73 69 73 71 70 68 48 55 Cu Cu Cu Cu C Cu C C C C C -5.488 2.00 118 A 21.73 16.98 16.52 8.54 6.32 4.64 2.14 1.60 1.57 1.52 1.30 1.14 1.02 1.01 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z P:z P:z D:xz D:z2 D:yz D:xy P:z P:x P:z P:x P:y P:y P:x -5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -5.278 -5.593 -5.593 -0.001 -7.381 -5.593 -7.381 -7.381 0.67 1.00 1.00 2.00 2.00 2.00 2.00 0.67 0.67 0.00 1.00 0.67 1.00 1.00 43 40 39 73 73 73 73 66 43 73 40 43 40 39 C N N Cu Cu Cu Cu C C Cu N C N N -4.777 2.00 119 A 38.52 7.44 5.17 4.94 4.18 3.18 2.55 2.33 2.26 2.19 2.18 2.12 1.88 1.85 1.77 1.35 1.26 1.11 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 D:x2-y2 P:y P:y P:x P:y P:x D:yz P:y S P:x D:xz P:x S P:y P:y P:x S D:x2-y2 -5.278 -7.381 -0.001 -7.381 -5.593 -5.593 -5.278 -5.593 -18.911 -5.593 -5.278 -5.593 -4.834 -5.593 -5.593 -5.593 -18.911 11.694 2.00 1.00 0.00 1.00 0.67 0.67 2.00 0.67 2.00 0.67 2.00 0.67 1.00 0.67 0.67 0.67 2.00 0.00 73 39 73 40 66 55 73 71 39 50 73 49 73 70 68 48 40 73 Cu N Cu N C C Cu C N C Cu C Cu C C C N Cu -2.985 0.00 120 A 18.62 18.58 17.18 15.96 2.72 2.68 1.62 1.45 1.27 1.24 1.16 1.05 1.03 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 D:xz P:x P:x P:x P:y -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.278 -5.593 -5.278 -5.593 -7.381 -7.381 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 2.00 0.67 1.00 1.00 0.67 44 42 39 40 45 46 73 44 73 42 40 39 44 C C N N C C Cu C Cu C N N C -1.567 0.00 121 A 25.18 15.40 11.39 4.41 4.38 3.68 2.55 2.47 2.18 2.08 1.60 1.58 1.50 1.48 1.44 -1.35 1.33 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:z P:z S S P:z P:y P:y P:y P:y P:x P:y P:x P:x P:x P:z P:x -5.593 -7.381 -0.001 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 -5.593 0.67 1.00 0.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 66 41 73 34 35 43 68 70 72 47 51 66 53 50 49 66 66 C N Cu H H C C C C C C C C C C C C -1.448 0.00 122 A 12.09 12.01 10.38 9.73 4.27 3.67 3.50 3.00 2.84 2.68 2.56 2.55 2.16 2.11 1.69 1.68 1.33 1.21 1.19 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:y P:y P:x P:x P:y P:y P:x P:y P:x P:x P:y P:y P:x P:y S P:x S 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 -7.381 -4.834 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 71 69 55 48 72 70 49 47 53 50 66 68 51 41 73 69 33 48 55 69 C C C C C C C C C C C C C N Cu C H C C C -1.349 0.00 123 A 16.60 15.82 14.91 14.75 7.38 5.50 1.66 1.39 1.29 -1.19 1.11 -1.09 1.08 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z P:x P:y P:z P:y P:x S P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 11.972 -5.593 11.972 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.00 0.67 0.00 0.67 1.00 0.67 0.67 68 47 72 70 66 41 70 47 68 68 72 70 47 35 72 70 C C C C C N C C C C C C C H C C -1.295 0.00 124 A 17.85 17.63 17.59 16.40 2.98 1.97 1.95 1.85 1.67 1.36 1.31 -1.31 -1.30 1.28 1.22 1.14 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:y P:x P:x P:z P:z P:y 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 11.972 11.972 -7.381 -5.593 -5.593 10.843 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 1.00 0.67 0.67 0.00 0.67 49 51 50 53 50 66 53 51 68 47 70 49 50 41 49 72 4 59 C C C C C C C C C C C C C N C C H C -1.225 0.00 125 A 23.91 17.14 7.27 7.00 6.89 5.60 2.70 2.14 1.91 1.91 1.85 1.61 1.60 1.52 1.39 -1.11 -1.06 -1.06 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 P:y P:y P:x P:x S S D:x2-y2 P:x P:x P:x P:y P:z P:x P:y S P:y S P:y -5.593 -7.381 -5.593 -5.593 -6.661 -4.834 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -18.911 11.972 10.544 15.778 0.67 1.00 0.67 0.67 1.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.00 0.00 0.00 66 41 55 48 33 73 73 53 51 49 69 66 50 39 39 66 33 41 C N C C H Cu Cu C C C C C C N N C H N -1.147 0.00 126 A 13.75 11.50 9.60 8.93 7.84 7.46 3.26 3.05 2.87 2.55 2.13 2.12 2.05 1.68 1.50 1.46 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:x P:x S P:x P:x P:x S P:z -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 -4.834 -5.593 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 1.00 0.67 66 71 69 41 48 55 70 72 68 47 53 51 33 49 50 69 73 66 C C C N C C C C C C C C H C C C Cu C -0.349 0.00 127 A 26.14 10.69 10.23 6.64 6.11 3.37 3.22 3.14 2.69 2.34 -1.99 1.78 1.40 1.20 -1.07 -1.04 1.03 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:y P:z P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -0.001 -7.381 -7.381 -7.381 11.972 -5.593 -5.593 10.843 11.972 11.972 -11.559 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.00 1.00 1.00 0.00 0.67 0.67 0.00 0.00 0.00 1.67 43 42 44 45 46 66 73 41 39 40 43 43 43 3 42 44 78 C C C C C C Cu N N N C C C H C C F -0.215 0.00 128 A 29.12 24.67 3.97 3.83 -3.41 2.13 -2.04 1.83 1.76 1.74 1.65 1.40 1.36 1.30 -1.07 -1.05 1.02 -1.02 2 3 1 1 2 2 2 1 2 2 1 1 1 1 2 2 1 2 S S S S S P:y S S S S S P:y S D:x2-y2 S S S S -4.834 1.324 -6.661 -6.661 12.567 -0.001 18.492 -14.091 10.544 10.544 -18.911 -5.593 -18.911 -5.278 18.492 12.567 -6.661 12.567 1.00 0.00 1.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 2.00 0.67 2.00 2.00 0.00 0.00 1.00 0.00 73 73 34 35 67 73 41 66 34 35 41 46 40 73 40 57 12 59 Cu Cu H H C Cu N C H H N C N Cu N C H C 0.478 0.00 129 A 8.39 4.56 3.83 3.72 -3.48 3.11 2.80 2.77 2.75 2.73 -2.66 2.66 2.59 2.52 2.52 2.50 2.31 2.28 2.14 2.09 2.08 2.02 -2.01 -1.98 1.91 -1.83 1.77 1.75 1.74 1.74 1.71 1.65 1.59 1.54 -1.51 1.48 1.44 1.38 1.30 1.29 1.28 1.24 1.24 -1.18 1.16 1.12 1.08 1.06 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 2 1 2 2 2 2 1 1 1 2 2 1 1 2 2 1 1 1 2 1 2 2 2 2 1 2 1 2 P:z S S S S S S S S S S S S S S 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 S S -0.001 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -6.661 10.544 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -7.381 -5.593 10.544 10.544 -6.661 12.567 12.567 10.544 12.567 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 12.567 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 12.567 -6.661 10.544 -6.661 10.544 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 73 27 26 12 64 27 21 9 5 12 57 19 35 24 32 14 26 41 66 19 32 16 56 65 5 59 7 20 11 9 21 29 36 24 62 23 13 28 36 22 16 14 7 58 25 22 1 29 Cu H H H C H H H H H C H H H H H H N C H H H C C H C H H H H H H H H C H H H H H H H H C H H H H 0.529 0.00 130 A 11.33 -9.17 9.08 6.90 5.95 5.83 5.72 5.29 4.67 4.07 4.02 3.73 3.52 3.52 3.16 2.68 2.18 2.07 -1.96 1.95 1.89 -1.82 1.72 1.64 -1.63 1.49 1.48 1.30 1.29 1.29 -1.25 1.24 -1.23 1.00 1 2 1 1 1 2 1 2 2 1 2 1 2 2 2 1 1 2 2 1 1 2 1 1 2 1 1 2 2 1 2 2 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 S S S -6.661 12.567 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -4.834 -6.661 10.544 -6.661 10.544 10.544 10.544 -5.593 -14.091 10.544 12.567 -6.661 -6.661 12.567 -6.661 -6.661 12.567 -6.661 -6.661 10.544 10.544 -6.661 12.567 10.544 12.567 -6.661 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 2.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 34 67 35 33 8 35 38 34 73 36 33 1 38 8 1 46 67 36 62 7 31 71 22 32 72 17 16 31 7 3 63 26 58 26 H C H H H H H H Cu H H H H H H C C H C H H C H H C H H H H H C H C H 0.800 0.00 131 A 10.07 10.04 8.92 5.54 4.93 4.88 4.05 4.00 3.98 3.97 3.80 -3.61 -3.48 2.93 2.87 -2.50 -2.46 -2.13 1.96 1.80 1.79 1.71 1.66 1.32 1.28 1.27 1.20 1.20 1.19 1.17 1.15 -1.11 1.09 1.08 -1.05 1.00 1 1 1 2 1 1 2 2 1 2 1 2 2 2 2 2 2 2 1 1 1 2 2 1 1 1 2 2 1 1 1 2 2 1 2 2 S S S S S S S S S S S S S S S S S S S S P:y S S S S P:x S S S S S P:y S P:y P:z S -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 12.567 12.567 10.544 10.544 12.567 12.567 12.567 -6.661 -6.661 -5.593 10.544 10.544 -18.911 -6.661 -5.593 10.544 10.544 -6.661 -6.661 -6.661 11.972 10.544 -5.593 11.972 10.544 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 2.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 4 6 37 73 10 15 4 6 9 37 16 56 58 10 15 51 53 55 12 19 46 9 16 40 11 45 20 14 17 14 20 55 11 55 51 17 H H H Cu H H H H H H H C C H H C C C H H C H H N H C H H H H H C H C C H 0.878 0.00 132 A 6.90 5.19 4.89 4.68 4.59 3.84 -3.52 -3.45 3.39 3.16 3.02 2.94 2.83 2.81 2.77 2.75 2.58 2.52 2.50 -2.38 2.38 2.34 2.32 1.94 1.90 1.90 1.86 -1.85 1.84 1.56 1.54 1.51 1.49 1.39 1.32 -1.29 1.26 1.26 1.22 -1.19 1.19 1.15 1.15 1.07 1.03 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 2 1 2 2 1 2 2 1 1 2 1 2 2 2 2 1 2 1 1 2 1 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:y S S S S S S S S S S S S P:y S S S S S S S S P:y S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -0.001 12.567 -6.661 10.544 10.544 -14.091 -6.661 10.544 -6.661 12.567 10.544 10.544 10.544 -5.593 10.544 -6.661 -6.661 12.567 -6.661 10.544 -14.091 12.567 -5.593 10.544 10.544 -6.661 10.544 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 0.00 1.00 0.00 2.00 0.00 0.67 0.00 0.00 1.00 0.00 3 22 21 24 29 37 65 63 3 6 34 23 30 35 4 22 21 5 73 67 7 24 29 45 31 23 25 43 30 37 34 46 35 18 32 61 27 6 66 60 45 25 31 13 4 H H H H H H C C H H H H H H H H H H Cu C H H H C H H H C H H H C H H H C H H C C C H H H H 1.105 0.00 133 A 14.42 10.61 8.60 5.53 4.93 4.84 3.08 3.05 -2.46 2.40 2.16 1.74 1.66 1.63 1.63 1.53 1.53 1.42 1.41 1.40 1.38 1.37 1.37 -1.30 1.26 -1.26 -1.25 1.00 1 1 3 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 2 2 2 1 2 2 1 P:y P:x S S S S S S S S P:y S P:x S S P:z P:x S S S P:z S S S P:z S S S -5.593 -5.593 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -14.091 -5.593 -6.661 -5.593 10.544 -6.661 -11.559 -11.559 -6.661 10.544 10.544 -5.593 10.544 10.544 12.567 -11.559 12.567 12.567 -6.661 0.67 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 0.67 1.00 0.67 0.00 1.00 1.67 1.67 1.00 0.00 0.00 0.67 0.00 0.00 0.00 1.67 0.00 0.00 1.00 46 45 73 38 8 36 31 25 43 43 44 34 42 38 35 78 79 37 8 31 46 25 36 67 74 65 63 30 C C Cu H H H H H C C C H C H H F F H H H C H H C F C C H 1.237 0.00 134 A 5.79 5.50 5.36 4.95 -4.67 -4.62 -4.53 4.28 -4.15 3.88 3.71 3.67 3.49 3.41 3.34 3.17 3.11 3.09 3.03 3.01 2.78 2.72 2.53 2.53 2.40 2.36 2.09 2.03 2.01 1.96 1.96 1.91 1.87 1.72 1.69 1.68 1.66 1.61 1.50 1.41 1.36 1.33 1.27 1.26 1.26 1.22 1.20 1.17 -1.14 1.10 1.05 -1.03 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 2 2 2 2 2 2 2 2 2 2 1 2 1 2 1 1 2 2 1 2 1 2 1 1 2 1 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 12.567 12.567 12.567 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 -6.661 10.544 -14.091 10.544 -14.091 -14.091 12.567 -14.091 -6.661 12.567 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 2.00 0.00 2.00 2.00 0.00 2.00 1.00 0.00 25 10 31 15 56 63 65 29 58 24 11 9 16 36 30 25 17 23 10 31 15 4 6 8 36 29 24 4 9 8 11 16 6 30 1 23 26 17 20 14 1 26 32 20 56 14 65 63 62 58 19 59 H H H H C C C H C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C H C C C C H C 1.312 0.00 135 A 21.81 5.46 4.49 4.47 4.28 3.72 3.50 2.80 2.40 2.35 -2.26 2.14 1.53 1.53 1.53 -1.46 1.45 1.43 1.42 1.37 1.36 1.36 1.33 1.27 1.25 1.19 1.19 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 P:x S P:y S S S S P:z S P:x S S S P:z S S P:y S S S S S S P:x P:z P:y S -5.593 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -11.559 -6.661 -5.593 12.567 -6.661 -18.911 -11.559 -14.091 18.492 -11.559 10.544 10.544 -14.091 -14.091 -6.661 10.544 -11.559 -5.593 -11.559 -4.834 0.67 1.00 0.00 1.00 1.00 1.00 1.00 1.67 1.00 0.67 0.00 1.00 2.00 1.67 2.00 0.00 1.67 0.00 0.00 2.00 2.00 1.00 0.00 1.67 0.67 1.67 1.00 45 38 73 8 36 35 34 74 3 42 67 37 39 75 46 39 76 34 35 44 45 4 38 76 45 75 73 C H Cu H H H H F H C C H N F C N F H H C C H H F C F Cu 1.437 0.00 136 A 14.11 10.11 6.28 4.78 4.27 3.15 3.01 2.61 2.45 2.43 2.28 2.23 2.18 -2.05 2.05 1.90 1.83 -1.81 1.80 -1.74 1.70 -1.44 1.36 -1.26 -1.21 1.16 1.16 1.11 1.09 1.07 1.06 1.03 1 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 2 1 2 S S P:y S S S P:x S S S S P:z P:z S S S S S S S S S S P:x P:y S P:x S P:y S S S -6.661 -14.091 -5.593 -6.661 -6.661 10.544 -5.593 10.544 10.544 -4.834 -6.661 -11.559 -11.559 12.567 -6.661 -6.661 -14.091 12.567 -6.661 12.567 -6.661 12.567 -6.661 11.972 11.972 -6.661 -5.593 -6.661 -5.593 10.544 -6.661 10.544 1.00 2.00 0.67 1.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 1.67 1.67 0.00 1.00 1.00 2.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 1.00 0.67 0.00 1.00 0.00 3 46 46 17 11 3 45 17 11 73 33 78 77 67 37 35 45 58 38 56 34 43 24 43 43 5 46 14 43 38 27 35 H C C H H H C H H Cu H F F C H H C C H C H C H C C H C H C H H H 1.603 0.00 137 A 10.24 5.67 5.22 4.78 4.54 3.42 3.16 3.13 2.98 2.76 2.73 2.63 2.59 2.54 -2.34 -2.07 2.01 1.94 1.91 1.70 1.70 1.66 1.65 1.53 1.44 -1.30 1.27 1.25 1.17 -1.16 1.12 -1.10 1.08 1.07 1.04 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 1 1 2 2 2 2 1 1 1 2 1 2 2 2 1 P:z S S S S S S S P:y S S P:y S S S S S S S S S S S S S P:z S P:x P:z S S P:z S S P:x -0.001 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 10.544 12.567 12.567 10.544 -6.661 10.544 10.544 -6.661 -6.661 10.544 -4.834 10.544 11.972 -6.661 -5.593 -5.593 12.567 -6.661 11.972 10.544 10.544 -11.559 0.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.67 0.00 1.00 0.00 0.00 0.00 1.67 73 9 12 3 32 45 25 6 46 7 37 45 23 9 65 56 3 15 12 32 13 10 23 73 6 57 35 45 57 43 30 62 25 37 76 Cu H H H H C H H C H H C H H C C H H H H H H H Cu H C H C C C H C H H F 1.619 0.00 138 A 11.56 5.80 4.19 4.08 4.08 3.37 3.23 2.79 -2.74 2.68 -2.62 2.30 2.29 2.12 -2.12 2.08 2.05 1.97 1.91 1.85 1.80 1.63 1.62 1.57 1.55 -1.53 1.50 1.49 1.48 1.45 1.34 1.26 1.25 1.25 1.24 1.21 1.10 1.10 1.06 1.03 1.00 2 1 1 1 1 2 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 2 1 2 1 2 1 1 1 1 2 2 P:z S S S S P:y S S S S S S S S P:z S S P:z P:z S S S P:z S S P:z S S P:z S S S P:x P:z S S S S S S S -0.001 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 10.544 12.567 -6.661 12.567 -6.661 -6.661 -6.661 11.972 -6.661 -6.661 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593 10.544 10.544 11.972 -6.661 10.544 -7.381 -4.834 10.544 -6.661 -0.001 -5.593 10.544 -6.661 -14.091 -6.661 -6.661 10.544 10.544 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.67 1.00 2.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67 0.00 1.00 2.00 1.00 1.00 0.00 0.00 73 16 31 19 27 73 4 16 58 15 63 10 37 3 59 5 34 59 45 30 45 18 64 27 31 64 28 4 41 73 19 8 73 46 30 24 63 29 36 15 3 Cu H H H H Cu H H C H C H H H C H H C C H C H C H H C H H N Cu H H Cu C H H C H H H H 1.802 0.00 139 A 16.36 11.50 7.78 3.26 3.12 2.56 2.51 2.33 2.24 2.24 2.17 2.09 1.75 -1.68 1.65 1.52 1.38 -1.27 1.26 1.22 1.17 1.12 1.06 1.03 1.03 -1.03 1.01 1.01 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 2 P:y P:x S P:x S P:y P:x S S P:x S P:z S S S S S S P:y S P:z S P:x S P:z P:x S S -5.593 -5.593 -6.661 -5.593 -6.661 -11.559 -11.559 10.544 -14.091 -11.559 -6.661 -5.593 -6.661 12.567 -4.834 -6.661 -6.661 35.727 -11.559 -6.661 -5.593 -6.661 -7.381 10.544 -11.559 11.972 -14.091 10.544 0.67 0.67 1.00 0.67 1.00 1.67 1.67 0.00 2.00 1.67 1.00 0.67 1.00 0.00 1.00 1.00 1.00 0.00 1.67 1.00 0.67 1.00 1.00 0.00 1.67 0.00 2.00 0.00 46 45 38 46 37 79 76 38 45 79 8 46 24 71 73 32 29 79 76 36 45 11 40 24 78 71 46 37 C C H C H F F H C F H C H C Cu H H F F H C H N H F C C H 1.969 0.00 140 A 11.07 10.88 4.35 4.04 2.97 2.70 2.68 -2.59 2.59 -2.57 2.51 2.46 2.42 2.42 2.26 2.17 2.05 2.05 2.02 -1.94 1.91 -1.88 1.70 -1.54 -1.48 1.43 1.40 1.37 1.33 1.30 1.29 1.22 -1.19 1.18 -1.16 1.15 1.10 1.09 1.08 1.05 1.05 1.04 1 1 2 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 S S S S S S S S S S P:x P:y S S S P:x P:y S S S S S S P:y P:x S S S S P:y S S S S S P:x S S P:y S P:y S -6.661 -6.661 10.544 10.544 -4.834 -6.661 -6.661 12.567 -6.661 12.567 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 12.567 -6.661 12.567 -6.661 11.972 11.972 -6.661 -6.661 -6.661 10.544 -5.593 -14.091 -6.661 12.567 -14.091 12.567 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 10.544 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.67 2.00 1.00 0.00 2.00 0.00 0.67 1.00 1.00 0.67 2.00 0.67 0.00 37 38 38 37 73 10 6 71 5 55 55 71 31 21 11 53 47 3 36 63 30 56 13 55 71 14 1 2 3 72 63 16 65 56 58 51 24 17 70 55 68 16 H H H H Cu H H C H C C C H H H C C H H C H C H C C H H H H C C H C C C C H H C C C H 1.986 0.00 141 A 5.04 4.93 4.88 4.73 4.69 4.43 4.15 4.03 3.84 3.34 3.18 2.90 2.77 2.62 2.44 2.44 2.37 2.27 2.12 1.85 1.83 1.80 1.73 -1.73 1.73 1.68 1.68 1.61 1.61 1.48 -1.44 -1.38 1.34 -1.34 -1.31 1.27 1.25 -1.17 1.13 1.10 -1.09 -1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 1 1 2 2 2 S S S S S S S S S S S S S S P:z S S S S P:z S P:z S P:y S S S S S S P:z P:y S P:x P:z S S P:y S S P:x P:x S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -5.593 10.544 11.972 10.544 10.544 10.544 10.544 10.544 -6.661 11.972 11.972 -6.661 11.972 11.972 10.544 10.544 11.972 -6.661 -6.661 11.972 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 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 22 27 4 12 25 7 8 15 32 5 19 36 20 31 73 6 10 21 9 64 4 59 12 56 32 8 15 25 27 18 64 57 29 63 59 36 6 58 23 17 65 61 31 H H H H H H H H H H H H H H Cu H H H H C H C H C H H H H H H C C H C C H H C H H C C H 2.133 0.00 142 A 8.41 6.22 5.98 5.38 -4.87 4.53 4.52 4.29 3.78 3.31 3.00 -2.89 2.75 2.67 2.44 2.30 2.16 2.14 -2.10 2.09 2.06 1.98 -1.78 -1.74 1.68 1.60 1.54 1.52 1.52 -1.50 1.47 -1.46 -1.46 1.44 1.32 1.31 1.28 1.26 1.23 1.20 1.20 1.14 -1.13 1.03 1.03 1.03 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 2 2 1 2 1 1 2 2 2 1 1 2 1 2 2 2 2 2 2 1 2 1 2 1 1 1 1 2 2 2 1 S S S S S S S S S S S S S S S S S S S P:y S S S P:z P:x S S S S S S S S S S S S S P:y S S P:z P:x S S S -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 -14.091 10.544 10.544 10.544 -14.091 12.567 -5.593 -14.091 10.544 12.567 11.972 -5.593 -6.661 10.544 -6.661 10.544 12.567 10.544 12.567 12.567 10.544 -6.661 10.544 -6.661 10.544 -5.593 -6.661 -6.661 -5.593 11.972 10.544 10.544 -14.091 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 2.00 0.00 0.00 0.00 2.00 0.00 0.67 2.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 1.00 0.67 0.00 0.00 0.00 2.00 1 19 20 22 59 26 30 24 7 35 19 64 27 59 1 30 20 64 65 61 45 26 63 67 54 17 35 29 24 58 17 61 62 22 23 18 18 27 68 21 16 45 62 23 7 61 H H H H C H H H H H H C H C H H H C C C C H C C C H H H H C H C C H H H H H C H H C C H H C 2.152 0.00 143 A 4.98 4.96 4.86 4.46 -4.25 4.07 3.35 3.24 3.09 -2.90 2.81 2.79 2.70 2.67 2.57 2.42 2.36 2.33 2.32 2.22 2.10 2.09 2.08 1.90 1.71 1.63 1.61 -1.55 1.48 1.48 1.46 1.45 1.39 -1.28 1.21 1.18 1.17 1.16 1.13 1.10 -1.08 1.06 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 2 1 S S S S S S S S S S P:y S P:y S S P:y S S S P:y S S P:y S S S P:x S S P:y S P:y P:x S S S P:z S S S P:y P:y -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -14.091 -6.661 12.567 -5.593 -6.661 -5.593 -6.661 -14.091 -5.593 -14.091 10.544 -6.661 -5.593 -6.661 10.544 -5.593 -14.091 10.544 -6.661 -5.593 12.567 10.544 -5.593 -6.661 -5.593 -5.593 12.567 10.544 -6.661 -5.593 10.544 -14.091 10.544 11.972 -5.593 1.00 1.00 1.00 1.00 0.00 1.00 1.00 2.00 1.00 0.00 0.67 1.00 0.67 1.00 2.00 0.67 2.00 0.00 1.00 0.67 1.00 0.00 0.67 2.00 0.00 1.00 0.67 0.00 0.00 0.67 1.00 0.67 0.67 0.00 0.00 1.00 0.67 0.00 2.00 0.00 0.00 0.67 14 5 21 12 57 32 3 45 29 62 71 26 60 34 57 70 62 12 23 47 1 14 72 46 32 7 64 63 21 69 13 68 52 60 5 9 45 13 42 34 52 52 H H H H C H H C H C C H C H C C C H H C H H C C H H C C H C H C C C H H C H C H C C 2.262 0.00 144 A 5.87 5.33 4.94 4.71 4.19 3.97 3.64 3.50 3.48 3.32 2.70 2.53 2.52 2.44 2.42 2.40 2.14 2.11 1.93 1.64 1.56 1.12 1.06 1.05 1.02 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:x P:x S P:x S S P:x P:y S P:y S P:y P:y S P:y S P:y S S S P:x P:z S P:x -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 11.972 0.67 0.67 0.67 0.67 1.00 0.67 1.00 2.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.00 55 53 51 49 26 48 1 46 50 69 22 47 21 68 72 37 70 3 71 33 19 38 46 50 15 55 C C C C H C H C C C H C H C C H C H C H H H C C H C 2.302 0.00 145 A 7.35 6.86 6.76 6.42 6.10 4.43 4.31 4.12 3.84 3.66 3.19 3.12 2.86 2.60 2.48 2.28 -1.90 1.89 1.83 1.76 1.53 1.48 1.41 -1.40 1.35 1.33 1.32 1.30 -1.28 1.26 -1.23 1.20 1.19 1.16 -1.16 1.13 1.13 1.08 -1.05 -1.04 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 2 2 1 2 1 1 2 2 2 2 2 2 1 1 2 1 1 1 2 2 1 2 S S P:z S S S S S S S S P:z S S S S S S S S S S S S S S S S P:y S P:y S S S P:y P:z S P:y P:x S S S -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 10.544 -6.661 12.567 10.544 -6.661 -6.661 10.544 10.544 -6.661 12.567 -6.661 -6.661 10.544 10.544 11.972 10.544 11.972 10.544 -6.661 -6.661 11.972 -5.593 -6.661 -5.593 11.972 12.567 -6.661 10.544 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 1.00 0.67 0.00 0.00 1.00 0.00 17 14 46 20 11 6 5 4 36 8 9 45 7 17 11 23 56 14 30 16 9 20 22 58 26 1 4 6 59 8 58 36 24 25 56 44 31 59 58 57 29 16 H H C H H H H H H H H C H H H H C H H H H H H C H H H H C H C H H H C C H C C C H H 2.400 0.00 146 A 6.11 5.90 5.24 5.11 3.14 2.97 2.88 2.87 2.67 2.67 2.49 2.33 -1.80 1.74 1.68 1.58 1.58 1.51 1.51 1.47 1.42 1.40 -1.38 1.37 1.36 1.36 1.35 -1.34 1.30 1.29 -1.27 1.26 1.23 1.20 -1.09 1.07 1.06 1.05 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 3 2 2 1 1 2 1 1 S P:y S S S S S S P:x P:x S S S P:x S S P:z P:y S S P:x P:z S P:x P:x P:x P:x P:z S S S S S S P:y S S S P:y P:y -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 12.567 -5.593 10.544 -6.661 -5.593 -5.593 -6.661 -6.661 -11.559 -11.559 12.567 -5.593 -5.593 -5.593 -5.593 11.972 -6.661 10.544 12.567 -6.661 1.324 10.544 11.972 -6.661 -6.661 10.544 -5.593 -5.593 2.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.00 0.67 0.00 1.00 0.67 0.67 1.00 1.00 1.67 1.67 0.00 0.67 0.67 0.67 0.67 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 0.67 45 45 46 26 38 23 37 16 46 48 1 9 64 51 38 30 63 71 19 12 76 75 71 55 49 53 50 63 29 26 62 32 73 23 65 27 33 16 70 72 C C C H H H H H C C H H C C H H C C H H F F C C C C C C H H C H Cu H C H H H C C 2.455 0.00 147 A 10.90 7.80 6.74 6.22 5.15 3.86 3.03 3.03 2.91 2.76 2.44 2.34 2.23 1.85 1.79 1.76 1.72 1.65 1.64 1.54 1.47 -1.45 1.31 1.30 1.24 -1.22 1.19 1.14 -1.13 1.10 -1.09 -1.08 -1.02 1.02 -1.00 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 2 2 2 1 2 S S S S S P:x P:y S S P:y S P:z S P:y P:y P:x S P:x S P:y P:x P:y P:x P:y S P:x P:y P:x S P:x P:y S P:z P:z 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 10.544 -5.593 -5.593 -5.593 10.544 -5.593 -6.661 -5.593 -5.593 11.972 -5.593 -5.593 10.544 11.972 -5.593 -5.593 12.567 -5.593 11.972 12.567 11.972 -5.593 12.567 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.00 0.67 0.67 0.67 0.00 0.67 1.00 0.67 0.67 0.00 0.67 0.67 0.00 0.00 0.67 0.67 0.00 0.67 0.00 0.00 0.00 0.67 0.00 14 20 3 11 17 46 69 26 1 59 30 57 11 57 68 48 17 64 23 70 62 59 44 72 14 58 47 43 63 49 57 56 57 56 65 H H H H H C C H H C H C H C C C H C H C C C C C H C C C C C C C C C C