AMS 2021.101 r94406 2021-05-14 2024-08-07T16:46:21.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 933.351790 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 32.60000 2.53000 1 3 2792.22878460 7390.03235716 Methanol DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H -0.00168045720857 4.16494224472726 2.54041280047901 adf.R=1.30 H 1.11738338968021 3.16550146094422 3.5026094135492 adf.R=1.30 N 1.90169838848057 4.26369152221454 6.54584727814183 adf.R=1.83 C 2.98076592425223 4.89492878570596 6.96688974548589 adf.R=2.00 C 4.24060287425297 4.30144083648652 7.15223043124848 adf.R=2.00 C 4.59046575551456 2.96199016329394 6.92865549200932 adf.R=2.00 N 3.77893346866896 2.00332290804476 6.49129240240121 adf.R=1.83 Cu 1.96264065075219 2.33867917264352 6.10951997649353 adf.R=1.883 C 2.87213597899155 6.39168835940083 7.28015973784811 adf.R=2.00 F 1.96166695345651 6.62631323905805 8.269766926733499 adf.R=1.72 C 6.05125506192304 2.59369111439027 7.22184935160199 adf.R=2.00 H 7.21363985289794 -11.28184898310788 4.09648414724979 adf.R=1.30 F 2.46571628363364 7.09603245856296 6.18400552332162 adf.R=1.72 F 4.04806747023373 6.94680843610529 7.6896097861934 adf.R=1.72 H 5.0303291174358 4.95207376113977 7.50667812477115 adf.R=1.30 F 6.68137147692159 2.12446038930999 6.10612762177318 adf.R=1.72 F 6.13791969359301 1.62403389907877 8.17798280178871 adf.R=1.72 F 6.79210044298255 3.64719952732062 7.6707519866966 adf.R=1.72 C 4.20064195667626 0.65664114828839 6.26883110348312 adf.R=2.00 C 4.63855336412316 0.27927371553841 4.9836396947616 adf.R=2.00 C 4.04674819523876 -0.29142005508054 7.29975605743333 adf.R=2.00 C 4.95688325366269 -1.05935736237884 4.76115635177553 adf.R=2.00 C 4.66798877935557 1.29011116539538 3.85264052970927 adf.R=2.00 C 4.38130955514982 -1.6178741370599 7.03300317720695 adf.R=2.00 C 3.42202992421736 0.10589543602655 8.624083323608611 adf.R=2.00 C 4.84630817983605 -2.02279143918098 5.77384854698015 adf.R=2.00 H 5.32541233733735 -1.36316117833074 3.78088252509079 adf.R=1.30 C 5.90826599676307 1.1703543368054 2.95944339410537 adf.R=2.00 H 4.67589018710209 2.29573326784194 4.30191377916382 adf.R=1.30 C 3.37090446425442 1.15877557477441 3.0334299798074 adf.R=2.00 H 4.24376104044022 -2.36872849151835 7.8119349159523 adf.R=1.30 H 3.50145080030621 1.20068601277417 8.71629375753011 adf.R=1.30 C 4.1233818177544 -0.51639269679903 9.837084718306359 adf.R=2.00 C 1.92431603138644 -0.25029287434567 8.59667648124589 adf.R=2.00 C 5.20188640432648 -3.43232953106176 5.51820459527628 adf.R=2.00 H 5.92412909353472 1.99268789825903 2.2273325557381 adf.R=1.30 H 5.91205565967287 0.22509024390848 2.39449347241567 adf.R=1.30 H 6.82911737022418 1.2170823668374 3.55959024237187 adf.R=1.30 H 3.30711325111649 1.94792203711306 2.26888119592595 adf.R=1.30 H 2.48719638735514 1.2388631546438 3.68664839533342 adf.R=1.30 H 3.33176751138133 0.17671269821976 2.53399959941133 adf.R=1.30 H 3.99695106249385 -1.61018211100807 9.861232787975711 adf.R=1.30 H 3.69359746104614 -0.11360665346923 10.76747955217922 adf.R=1.30 H 5.20074456269244 -0.2942774123285 9.822991197693611 adf.R=1.30 H 1.43277581225757 0.19814082121051 7.71835235624217 adf.R=1.30 H 1.41660408332065 0.11746819234088 9.50133568529164 adf.R=1.30 H 1.79199024492851 -1.34303695794358 8.53520997135972 adf.R=1.30 C 5.87618199578421 -4.19629960925697 6.48670337220231 adf.R=2.00 C 4.87837764560685 -4.05432648430475 4.29948894358444 adf.R=2.00 C 6.2129140246522 -5.52523989654392 6.24736491398201 adf.R=2.00 H 6.17325565394948 -3.73043286858507 7.42812633905882 adf.R=1.30 C 5.2179147473389 -5.38217255563358 4.05831487384224 adf.R=2.00 H 4.32165417859075 -3.49931356722413 3.54212835143106 adf.R=1.30 C 5.89145276791169 -6.14435254603804 5.02766171460592 adf.R=2.00 H 6.76792837225362 -6.08172876671975 7.0050343316191 adf.R=1.30 H 4.92322261520879 -5.84736114797182 3.11569902602542 adf.R=1.30 C 6.25259767456325 -7.55376092271324 4.77184301711932 adf.R=2.00 C 6.12393435638755 -8.523298138815679 5.78127711707414 adf.R=2.00 C 6.7336610044973 -7.95538103035959 3.5136582399597 adf.R=2.00 C 6.46775713275758 -9.85345531524325 5.54021793411775 adf.R=2.00 H 5.72643699678268 -8.23578146825187 6.75649252703843 adf.R=1.30 C 7.07629675601124 -9.285934464787481 3.27301894597577 adf.R=2.00 H 6.86587856828572 -7.2119423358916 2.72530508959376 adf.R=1.30 C 6.94493949333224 -10.24065065960026 4.28506113574957 adf.R=2.00 H 6.35306236541265 -10.59389323179683 6.33450242158271 adf.R=1.30 H 7.45687590635071 -9.5771437397462 2.29184544102241 adf.R=1.30 C -0.84289817584194 1.99706051060111 5.29648043950735 adf.R=2.00 C -2.22217606752174 2.22023367515913 4.96029320024192 adf.R=2.00 H -2.65112138509998 2.95770272963289 5.65457637143246 adf.R=1.30 H -2.79343973408002 1.28207790575948 5.01758738632575 adf.R=1.30 H -2.28547170814579 2.61980330843013 3.93838452019886 adf.R=1.30 C -7.67293588220174 6.51228856097151 4.83068899429724 adf.R=2.00 C -8.631632861890401 6.32802561654899 5.84194165124587 adf.R=2.00 C -9.984257116216879 6.56046882666574 5.59298435653052 adf.R=2.00 C -10.40488938164173 6.98026945289778 4.32821281575189 adf.R=2.00 C -9.4612160641902 7.16670973663846 3.31448305143318 adf.R=2.00 C -8.108246553986589 6.93620104264632 3.5630890781916 adf.R=2.00 H -8.31641544118501 5.97390221293543 6.82527789225899 adf.R=1.30 H -10.71508029479125 6.40409148728318 6.38904532477532 adf.R=1.30 H -11.46363452657622 7.16164546935174 4.13335230513104 adf.R=1.30 H -9.77928600329591 7.50377882772607 2.32578334073401 adf.R=1.30 H -7.37605569373607 7.11223774361653 2.77279075783144 adf.R=1.30 H -5.86166117553952 5.30588916119786 3.19139455183897 adf.R=1.30 C -6.2405698078472 6.26552276881484 5.09373755946826 adf.R=2.00 C -5.65124829723259 6.64616265065158 6.31137761980245 adf.R=2.00 C -4.30257061469679 6.41148089937636 6.55981117153312 adf.R=2.00 C -3.48595534827531 5.78402129284605 5.60238035307958 adf.R=2.00 C -4.07722526993965 5.40739094485899 4.38359338426748 adf.R=2.00 C -5.42545256199688 5.64327258213979 4.13347123715761 adf.R=2.00 H -6.25039254569324 7.16662961932291 7.06090162298311 adf.R=1.30 H -3.86602674496091 6.75249332850356 7.50018052327523 adf.R=1.30 H -2.38894426263543 4.98653787200185 7.94002206183802 adf.R=1.30 H -3.48112959719122 4.89291493222508 3.62855754437713 adf.R=1.30 C -2.06367962488884 5.50427666670044 5.87414977743553 adf.R=2.00 C -1.10322641829209 5.58666570788829 4.85641146994449 adf.R=2.00 C 0.2337911534267 5.25934545972152 5.07655688447349 adf.R=2.00 C 0.6194315478074101 4.83746085808702 6.36664997973825 adf.R=2.00 C -0.32115463127972 4.75075750413215 7.41509487737408 adf.R=2.00 C -1.64555704370203 5.09443222018316 7.14862003622661 adf.R=2.00 H -1.40884795419804 5.92605351421061 3.86582845642708 adf.R=1.30 C 1.23478462356235 5.30455935274274 3.93572357635917 adf.R=2.00 N 0.27854742206383 1.83758798171584 5.5645732696997 adf.R=1.83 C 0.07487049467407 4.21182756356992 8.778374745197651 adf.R=2.00 C 1.01001443996139 4.12346030614064 2.97684776310062 adf.R=2.00 H 2.24082993491417 5.19071424664418 4.36881511884329 adf.R=1.30 C 1.19818687560186 6.64329806413655 3.18440063261361 adf.R=2.00 H 1.17425524282567 4.22120862133227 8.83657238756418 adf.R=1.30 C -0.37947777807902 2.74982706324405 8.925669384808289 adf.R=2.00 C -0.45894698766786 5.07923680544512 9.92673467085095 adf.R=2.00 H -0.17250971708962 6.13214172338504 9.7881399525145 adf.R=1.30 H -0.0500199708321 4.72662428048194 10.88638356161864 adf.R=1.30 H -1.55701640638542 5.02729606347803 9.9951072684838 adf.R=1.30 H -1.47572136250621 2.67300351737997 8.83628110092423 adf.R=1.30 H -0.0797229856532 2.34837897587343 9.90627595339355 adf.R=1.30 H 0.06958214526941001 2.1193043426762 8.146485935166289 adf.R=1.30 H 2.01569275441258 6.68431597719189 2.44779732231459 adf.R=1.30 H 1.30966024645221 7.48706144096432 3.88076317795248 adf.R=1.30 H 0.25060366580876 6.77169988365853 2.637770839793 adf.R=1.30 H 1.74305267655347 4.14760461505422 2.15539797210069 adf.R=1.30 End BondOrders 1 104 1.0 2 104 1.0 3 4 1.5 3 97 1.0 4 5 1.5 4 9 1.0 5 6 1.5 5 15 1.0 6 7 1.5 6 11 1.0 7 19 1.0 8 3 1.0 8 7 1.0 8 102 1.0 9 10 1.0 9 13 1.0 9 14 1.0 11 16 1.0 11 17 1.0 11 18 1.0 12 64 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 35 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 48 1.5 35 49 1.5 48 50 1.5 48 51 1.0 49 52 1.5 49 53 1.0 50 54 1.5 50 55 1.0 52 54 1.5 52 56 1.0 54 57 1.0 57 58 1.5 57 59 1.5 58 60 1.5 58 61 1.0 59 62 1.5 59 63 1.0 60 64 1.5 60 65 1.0 62 64 1.5 62 66 1.0 67 68 1.0 67 102 3.0 68 69 1.0 68 70 1.0 68 71 1.0 72 73 1.5 72 77 1.5 72 84 1.0 73 74 1.5 73 78 1.0 74 75 1.5 74 79 1.0 75 76 1.5 75 80 1.0 76 77 1.5 76 81 1.0 77 82 1.0 83 89 1.0 84 85 1.5 84 89 1.5 85 86 1.5 85 90 1.0 86 87 1.5 86 91 1.0 87 88 1.5 87 94 1.0 88 89 1.5 88 93 1.0 92 99 1.0 94 95 1.5 94 99 1.5 95 96 1.5 95 100 1.0 96 97 1.5 96 101 1.0 97 98 1.5 98 99 1.5 98 103 1.0 101 104 1.0 101 105 1.0 101 106 1.0 103 107 1.0 103 108 1.0 103 109 1.0 104 119 1.0 106 116 1.0 106 117 1.0 106 118 1.0 108 113 1.0 108 114 1.0 108 115 1.0 109 110 1.0 109 111 1.0 109 112 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=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 933.351790 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91 93 56 61 C C C C C C C C C C C C C C C N N C C C C C C N C C N C -20.569 2.00 21 A 14.30 14.26 10.75 10.71 5.77 5.65 4.33 4.25 3.73 3.70 3.64 3.63 3.29 3.27 -1.87 1.46 1.44 1.40 1.32 1.32 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S S S S S S S S S S S S P:z S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 107 108 105 103 69 67 65 64 109 102 111 106 112 110 104 66 74 72 73 68 71 C C C C C C C C C C C C C C C C C C C C C -20.564 2.00 22 A 14.86 14.66 10.72 10.62 5.96 5.91 4.32 4.31 3.97 3.85 3.53 3.41 3.28 3.26 -1.81 1.67 1.65 1.49 1.47 1.31 1.31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S S S S S S S S S S S S P:z S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 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92 86 81 58 72 74 60 109 111 65 73 112 71 64 105 110 103 91 93 85 84 C N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -19.734 2.00 25 A 57.76 11.84 6.50 6.06 6.06 5.02 4.64 -3.54 1.73 -1.11 -1.09 -1.06 -1.03 1 1 1 1 1 1 1 2 1 2 2 2 1 S S S S P:x S S P:x P:x S P:x S P:x -14.091 -14.091 -6.661 -18.911 -5.593 -6.661 -6.661 11.972 -5.593 10.544 15.778 10.544 -7.381 2.00 2.00 1.00 2.00 0.67 1.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 88 87 30 57 87 31 29 87 88 29 57 31 57 C C H N C H H C C H N H N -19.649 2.00 26 A 8.11 7.96 6.76 5.64 3.52 3.49 3.47 3.01 2.99 2.93 2.87 2.57 2.54 2.54 2.45 2.33 2.31 2.30 2.29 2.20 2.16 1.95 1.25 1.18 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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1.71 1.66 1.57 1.48 1.28 1.22 1.15 1.15 1.10 1.09 1.09 1.08 1.07 1.07 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 1 1 1 1 1 S S S S S S S S S S S P:x P:y P:x S P:y S S S S S S S S S S P:x S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -7.381 -5.593 -5.593 -18.911 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.67 0.67 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.67 2.00 2.00 2.00 60 58 62 104 61 63 107 108 69 67 56 55 61 62 55 56 89 81 92 101 109 112 111 73 110 71 119 86 72 74 C C C C C C C C C C N N C C N N C C C C C C C C C C F C C C -19.141 2.00 29 A 15.37 15.22 14.34 14.31 8.47 8.36 6.81 6.70 2.30 2.14 1.97 1.92 -1.86 -1.56 1.46 1.24 1.20 1.18 -1.14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 S S S S S S S S P:z P:z S S P:z P:z S S S S P:z -14.091 -14.091 -14.091 -14.091 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F F C F F F F F F F F N N C -17.969 2.00 38 A 5.35 4.22 4.21 3.53 3.33 3.32 3.29 3.04 2.64 2.53 2.49 2.45 2.05 1.96 1.83 1.79 1.78 1.66 1.63 1.63 1.61 1.60 1.39 1.38 1.27 1.27 1.27 1.18 1.17 1.14 1.08 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 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S P:x S S S P:y S S S S S S S S P:z S P:y S S P:x S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -11.559 -14.091 -11.559 -14.091 -14.091 -11.559 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.67 2.00 1.67 2.00 2.00 1.67 2.00 104 95 63 62 80 92 101 98 86 61 75 70 102 106 55 99 97 68 56 66 94 90 76 77 83 82 55 117 89 119 100 96 116 105 C C C C C C C C C C C C C C N C C C N C C C C C C C N F C F C C F C -17.868 2.00 39 A 11.16 5.56 4.40 4.22 3.94 3.15 3.14 3.13 2.55 2.23 2.23 2.21 1.98 1.97 1.97 1.96 1.75 1.56 1.56 1.44 1.43 1.43 1.42 1.42 1.36 1.31 1.21 1.14 1.12 1.11 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:y S P:x S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 59 63 80 70 104 95 86 101 75 60 92 58 68 76 66 77 98 83 82 4 99 64 65 97 102 106 56 105 103 94 90 C C C C C C C C C C C C C C C C C C C H C C C C C C N C C C C -17.047 2.00 40 A 18.85 18.32 12.27 12.19 5.40 3.53 3.34 3.09 2.68 2.45 2.27 2.26 2.18 2.11 1.84 1.60 1.44 -1.39 1.36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S P:x P:y S S S S S S S S S S S P:x S -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 -6.661 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 71 72 109 110 67 107 11 13 12 9 2 10 52 14 54 51 53 67 1 C C C C C C H H H H H H H H H H H C H -17.042 2.00 41 A 18.78 17.32 12.92 12.55 3.76 3.32 3.06 3.06 2.62 2.45 2.29 2.28 2.18 2.02 1.79 1.71 1.55 1.48 1.42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:x S P:y S S S S S S S S S S S P:z -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 2.00 2.00 2.00 2.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 73 74 112 111 69 17 108 18 19 16 45 15 50 20 49 46 47 48 69 C C C C C H C H H H H H H H H H H H C -16.985 2.00 42 A 14.95 11.97 10.17 7.91 4.95 4.16 3.74 3.13 2.56 2.35 2.15 1.81 1.46 1.43 1.43 1.42 1.42 1.24 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y S P:x S S S S S S S S S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 109 110 72 71 111 74 107 112 67 73 52 1 51 54 53 11 2 14 108 C C C C C C C C C C H H H H H H H H C -16.977 2.00 43 A 14.35 13.90 9.84 9.17 6.24 4.80 3.67 3.20 2.53 2.48 1.87 1.84 1.78 1.73 1.72 1.54 1.28 1.28 1.26 1.23 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:y S S P:x S S S S P:y S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 112 111 73 74 110 109 71 108 45 72 69 46 47 48 17 107 16 50 49 15 20 52 C C C C C C C C H C C H H H H C H H H H H H -16.747 2.00 44 A 6.07 5.95 3.74 3.53 3.25 3.23 2.36 2.29 2.17 2.10 1.96 1.92 1.88 1.86 1.82 1.79 1.73 1.68 1.68 1.51 1.50 1.44 1.41 1.40 1.32 1.25 1.15 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 S S P:z P:z P:x P:y S P:x P:z P:z P:y S S P:y P:x S S P:y P:x S S P:y S S S S S P:x S -14.091 -14.091 -11.559 -11.559 -11.559 -11.559 -14.091 -7.381 -11.559 -11.559 -5.593 -14.091 -14.091 -7.381 -5.593 -14.091 -14.091 -11.559 -11.559 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 2.00 2.00 1.67 1.67 1.67 1.67 2.00 1.00 1.67 1.67 0.67 2.00 2.00 1.00 0.67 2.00 2.00 1.67 1.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 58 60 117 115 116 119 101 55 114 118 61 112 70 56 62 110 95 118 114 71 73 59 62 61 80 105 103 59 92 C C F F F F C N F F C C C N C C C F F C C C C C C C C C C -16.286 2.00 45 A 3.72 3.40 3.38 3.28 3.07 3.05 3.05 2.99 2.88 2.85 2.57 1.80 1.74 1.61 1.56 1.52 1.40 1.39 1.36 1.32 1.26 1.25 1.23 1.23 1.22 1.10 1.10 1.07 1.07 1.06 1.06 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:y S P:x S S S S S S S S S S S P:x S P:x S P:x S S P:y S S S P:y P:x S P:x -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 0.67 95 80 92 98 56 86 55 59 75 104 63 70 101 102 90 94 82 83 58 106 89 68 101 66 99 81 97 76 77 70 93 89 100 C C C C N C N C C C C C C C C C C C C C C C C C C C C C C C C C C -16.146 2.00 46 A 6.18 6.18 5.95 5.53 5.39 4.72 4.23 3.41 3.30 3.29 2.99 2.59 2.42 2.36 2.28 1.96 1.95 1.95 1.70 1.59 1.56 1.32 1.25 1.23 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S S P:z P:z S S S S P:z P:z S S P:x S S P:x S P:z S S P:z S -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 1.00 1.00 0.67 2.00 0.67 2.00 2.00 0.67 2.00 106 101 102 103 105 104 98 100 96 111 109 95 107 97 99 105 40 42 103 110 108 112 107 89 108 C C C C C C C C C C C C C C C C H H C C C C C C C -16.106 2.00 47 A 6.33 6.04 6.00 5.23 5.20 4.48 4.22 3.86 3.79 3.32 3.12 2.61 2.44 2.37 2.25 1.94 1.91 1.87 1.84 1.31 1.27 1.24 1.22 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S P:z P:z S S S S P:z P:z S S P:y S S P:y P:z S P:z S S S -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 2.00 2.00 0.67 2.00 2.00 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2.00 2.00 0.67 2.00 0.67 75 86 98 92 80 95 117 61 62 63 81 115 83 68 60 82 89 104 79 66 78 94 106 85 58 90 100 60 56 119 102 96 81 55 93 C C C C C C F C C C C F C C C C C C C C C C C C C C C C N F C C C N C -15.710 2.00 49 A 6.98 6.62 6.52 5.53 4.89 4.85 4.42 4.29 3.61 3.14 3.14 2.52 2.37 1.92 1.75 1.69 1.65 1.63 1.55 1.54 1.52 1.48 1.39 1.37 1.25 1.06 1.03 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S S S S P:z S S S S P:x P:z P:x S S P:x P:x S S P:z P:x P:x S S S S -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -6.661 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 2.00 2.00 2.00 1.00 89 93 91 95 99 97 90 94 92 102 106 96 100 90 104 94 35 33 100 96 32 36 98 105 103 111 109 105 38 C C C C C C C C C C C C C C C C H H C C H H C C C C C C H -15.692 2.00 50 A 7.06 6.73 6.67 5.53 4.82 4.81 4.52 4.45 3.66 3.10 3.08 2.41 2.36 1.98 1.69 1.67 1.62 1.59 1.54 1.54 1.52 1.41 1.40 1.34 1.25 1.24 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S S S S P:z S S S S P:y S S P:z P:y S P:y S P:z P:y P:y S P:y S -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 2.00 0.67 2.00 81 84 85 80 77 76 83 82 86 66 68 79 78 82 27 28 63 83 26 78 25 75 79 65 72 64 74 C C C C C C C C C C C C C C H H C C H C H C C C C C C -15.593 2.00 51 A 10.16 9.78 9.29 8.68 5.62 4.50 4.41 3.39 2.74 2.72 2.39 2.36 2.24 2.10 1.81 1.67 1.58 1.55 1.48 1.48 1.34 1.31 1.10 1.10 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:x S P:x P:y P:y P:x P:z P:z P:y P:x P:x P:y P:x S S S S S S P:y -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -14.091 -11.559 -5.593 -11.559 -7.381 -11.559 -11.559 -7.381 -11.559 -11.559 -11.559 -5.593 -14.091 -14.091 -30.323 -30.323 -18.911 -18.911 -11.559 1.67 1.67 0.67 0.67 0.67 0.67 2.00 1.67 0.67 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 1.67 116 119 62 61 58 60 59 118 60 114 56 117 115 55 117 114 115 58 58 60 119 116 56 55 118 F F C C C C C F C F N F F N F F F C C C F F N N F -15.471 2.00 52 A 3.79 3.27 3.24 3.03 2.73 2.32 2.27 2.11 2.02 1.98 1.97 1.77 1.63 1.44 1.40 1.37 1.31 1.30 1.25 1.22 1.08 1.08 1.05 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:y S S P:y S S S S P:x S S S S S P:x P:y S S P:z P:z S -7.381 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -11.559 -5.593 -14.091 1.00 2.00 2.00 2.00 1.00 2.00 2.00 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2.00 1.65 1.60 1.53 1.18 1.12 1.11 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:y P:x P:y P:x P:z P:z P:x P:y P:y S S P:z P:x P:z P:z 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 -30.323 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 11.972 -11.559 -11.559 1.67 1.67 0.67 0.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 1.67 0.67 1.67 1.67 1.67 0.67 1.67 0.00 1.67 1.67 116 119 61 62 119 118 114 117 115 116 116 119 119 62 116 115 117 61 114 61 115 118 F F C C F F F F F F F F F C F F F C F C F F -15.083 2.00 55 A 7.36 7.34 6.56 6.43 6.31 6.28 5.21 4.93 4.85 4.43 3.01 1.97 1.96 1.92 1.77 1.74 1.73 1.73 1.71 1.66 1.55 1.52 1.47 1.45 1.40 1.15 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:z S S P:z P:z S S P:x P:x S S P:x P:z P:x S P:y S S S P:y P:y P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -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 0.67 2.00 2.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 90 94 96 100 93 91 92 99 97 98 89 35 33 93 97 36 32 99 95 91 41 95 38 39 37 98 89 90 C C C C C C C C C C C H H C C H H C C C H C H H H C C C -15.067 2.00 56 A 7.13 7.11 6.56 6.54 6.08 6.05 5.05 5.04 4.99 4.59 2.77 1.90 1.89 1.87 1.84 1.69 1.68 1.67 1.65 1.54 1.53 1.52 1.49 1.48 1.47 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:z P:z P:z S S P:z P:y P:y S S P:y S P:y S P:x S S P:x P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -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 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 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 0.67 83 82 78 79 84 85 76 77 86 75 81 27 28 80 85 76 26 25 77 21 84 22 80 23 24 75 81 C C C C C C C C C C C H H C C C H H C H C H C H H C C -15.050 2.00 57 A 16.92 12.99 10.24 8.18 7.36 7.27 6.46 2.95 2.93 2.83 2.43 2.32 1.95 1.74 1.36 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x P:z P:z P:y P:x P:z P:z S P:y S P:y P:z P:z P:z P:y -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -11.559 -30.323 -11.559 11.972 -5.593 -11.559 -11.559 1.67 0.67 1.67 1.67 1.67 1.67 1.67 2.00 1.67 2.00 1.67 0.00 0.67 1.67 1.67 114 61 115 115 115 114 116 114 118 115 114 61 62 117 117 F C F F F F F F F F F C C F F -15.034 2.00 58 A 19.46 13.03 11.80 8.94 6.18 6.06 6.05 2.98 2.90 2.82 2.37 2.12 1.65 1.32 1.28 1.24 1.09 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y P:z P:z P:y P:z P:x P:z S S P:x P:z P:z P:z P:y P:z P:x P:z -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 -11.559 11.972 -5.593 -11.559 -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 1.67 0.00 0.67 1.67 1.67 1.67 1.67 1.67 118 62 117 117 119 117 118 117 118 114 62 61 115 115 114 115 116 F C F F F F F F F F C C F F F F F -14.942 2.00 59 A 6.92 6.72 6.43 6.41 6.00 5.99 5.57 5.37 4.83 3.94 1.67 1.39 1.27 1.21 1.21 1.20 1.10 1.07 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:x P:z P:y P:x P:z P:y P:y S P:z S P:y P:x S P:z P:x P:y -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 1.67 118 114 119 116 115 62 61 117 116 119 59 119 116 62 61 119 116 117 115 F F F F F C C F F F C F F C C F F F F -14.868 2.00 60 A 4.91 3.92 3.51 3.51 2.55 2.46 2.05 2.02 1.99 1.94 1.87 1.83 1.78 1.75 1.72 1.66 1.53 1.44 1.42 1.40 1.30 1.12 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z S S S S S S S S S P:x P:z P:z P:z S P:x P:z P:z S P:x P:z -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.00 0.67 1.67 89 92 107 108 94 95 91 93 97 99 111 109 110 112 90 91 90 96 98 93 105 107 34 101 118 C C C C C C C C C C C C C C C C C C C C C C H C F -14.851 2.00 61 A 4.52 4.22 4.21 3.59 2.42 2.38 2.33 2.29 2.19 2.17 1.89 1.89 1.79 1.78 1.73 1.61 1.52 1.45 1.42 1.30 1.29 1.27 1.09 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 S S S S S S P:z S S S S S S S P:z P:y P:z P:z P:z P:z P:y S P:y P:z P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 81 67 69 86 74 72 83 80 71 73 85 84 76 77 65 82 84 67 82 78 85 75 64 64 70 C C C C C C C C C C C C C C C C C C C C C C C C C -14.512 2.00 62 A 3.49 3.39 3.10 2.99 2.82 2.69 2.62 2.58 2.53 2.18 1.67 1.66 1.57 1.56 1.46 1.44 1.43 1.35 1.22 1.17 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x P:x P:z S P:z S S P:z S S S S P:z P:x S S S S S S P:x -5.593 -14.091 -7.381 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 0.67 2.00 1.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 2.00 0.67 99 98 55 104 96 95 97 108 107 100 100 101 59 96 105 98 37 38 39 41 4 111 103 C C N C C C C C C C C C C C C C H H H H H C C -14.476 2.00 63 A 3.68 3.61 3.15 3.05 2.97 2.92 2.81 2.44 2.43 2.36 2.02 1.80 1.79 1.52 1.52 1.50 1.22 1.19 1.18 1.18 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:z S P:y P:z S S P:z S S S P:y S S S P:x S P:z P:y -5.593 -14.091 -7.381 -5.593 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2.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67 55 104 42 40 106 102 101 106 103 102 56 4 105 63 68 66 59 70 59 7 5 64 107 68 104 108 66 55 105 58 65 58 N C H H C C C C C C N H C C C C C C C H H C C C C C C N C C C C -13.743 2.00 65 A 5.76 3.70 3.23 2.94 2.88 2.83 2.80 2.75 2.42 2.39 2.37 2.30 2.15 1.94 1.76 1.66 1.64 1.62 1.61 1.55 1.50 1.48 1.38 1.37 1.37 1.29 1.28 1.25 1.24 1.19 1.18 1.16 1.11 1.08 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 1 1 1 P:y P:y P:x S S P:x S S P:z P:z P:z S P:y P:x S P:y P:x S S P:y S S P:x P:z P:z P:z P:y P:y P:z S P:y P:x P:y P:y P:z S -7.381 -5.593 -7.381 -6.661 -6.661 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -14.091 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -14.091 -5.593 -11.559 -11.559 -5.593 -11.559 -14.091 1.00 0.67 1.00 1.00 1.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 1.00 1.00 0.67 2.00 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37 57 101 34 98 99 C C C C C C C C H H C H H H C C H C C N C C H H N C H C C -13.542 2.00 67 A 6.82 5.80 3.68 3.38 3.18 2.74 2.67 2.59 2.54 2.30 2.27 1.84 1.59 1.53 1.49 1.41 1.30 1.25 1.25 1.25 1.22 1.09 1.08 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 S S S S P:z S S P:z P:x S P:x S S S S S S P:y P:x P:z P:z P:y P:y S -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 1.00 0.67 1.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 108 107 105 103 101 69 67 104 106 44 102 43 64 112 65 110 111 111 108 70 63 68 110 109 C C C C C C C C C H C H C C C C C C C C C C C C -13.535 2.00 68 A 8.11 7.15 6.11 5.19 4.70 3.99 3.70 3.68 3.43 3.43 3.08 3.07 2.74 2.70 2.59 2.56 2.30 1.98 1.74 1.62 1.58 1.58 1.31 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:y P:z P:z S S S S P:z P:z S S P:y P:y P:z S S S P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 81 80 82 85 83 86 79 84 27 28 26 25 78 76 22 21 84 83 77 3 23 24 70 75 C C C C C C C C H H H H C C H H C C C H H H C C -13.513 2.00 69 A 6.65 5.15 4.77 4.55 4.21 3.92 2.92 2.57 2.37 2.19 1.88 1.82 1.68 1.65 1.54 1.45 1.44 1.36 1.27 1.21 1.19 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:x P:x S S P:z P:y P:y P:z S S S S S S S P:y S S -14.091 -14.091 -14.091 -18.911 -5.593 -7.381 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -6.661 -14.091 -6.661 -6.661 -6.661 -5.593 -14.091 -14.091 2.00 2.00 2.00 2.00 0.67 1.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 2.00 2.00 87 67 69 57 88 57 65 64 70 68 66 63 6 108 8 88 31 29 30 67 73 71 C C C N C N C C C C C C H C H C H H H C C C -13.505 2.00 70 A 12.73 8.85 8.13 7.47 2.82 2.65 2.52 2.50 2.40 1.88 1.74 1.46 1.20 1.06 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S P:x P:x S S S S S S S S S S -14.091 -18.911 -5.593 -7.381 -14.091 -6.661 -6.661 -6.661 -14.091 -14.091 -4.834 -14.091 -14.091 -14.091 2.00 2.00 0.67 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 2.00 2.00 87 57 88 57 88 29 30 31 107 69 113 67 108 64 C N C N C H H H C C Cu C C C -12.886 2.00 71 A 7.75 6.99 6.51 4.71 2.50 2.42 2.31 2.01 1.91 1.84 1.62 1.60 1.52 1.48 1.47 1.36 1.16 1.15 1.03 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:x P:y P:x P:x P:y P:x P:x P:z P:z P:x S P:x P:y P:z S P:y P:y S P:z -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -7.381 -11.559 -11.559 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -7.381 -11.559 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 1.67 1.67 1.00 1.67 1.67 0.67 2.00 0.67 0.67 0.67 2.00 1.00 1.67 1.00 0.67 60 58 59 59 101 114 118 56 115 117 98 58 92 70 102 60 55 115 34 66 C C C C C F F N F F C C C C C C N F H C -12.740 2.00 72 A 4.78 4.27 3.63 3.36 3.31 3.25 2.53 2.39 1.59 1.31 1.28 1.27 1.22 1.16 1.15 1.07 1.07 1.05 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:x P:x S S P:z P:z P:z P:z P:z P:y P:y P:y P:x P:x P:z S S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 70 101 75 86 98 92 3 34 66 85 68 102 93 84 83 67 94 91 76 25 26 C C C C C C H H C C C C C C C C C C C H H -12.663 2.00 73 A 7.59 4.81 4.51 4.23 4.02 3.40 3.13 2.98 2.98 2.11 1.91 1.87 1.85 1.81 1.79 1.77 1.72 1.38 1.32 1.31 1.24 1.20 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:z P:x P:z P:x P:x P:z P:y P:z P:z P:z P:z P:y P:x P:x P:z P:y P:y P:z 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 -7.381 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P:z P:z P:z P:y P:y P:y P:z P:x P:z P:z P:y P:z P:y P:x P:z P:z P:x P:z P:z P:y P:z -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 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 63 70 65 64 104 56 69 66 67 101 105 103 68 64 65 68 108 55 75 102 73 80 79 106 C C C C C N C C C C C C C C C C C N C C C C C C -12.258 2.00 76 A 17.85 15.95 6.73 4.36 4.20 3.79 3.45 3.18 2.71 2.49 2.43 1.92 1.85 1.74 1.66 1.08 1.07 1.05 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x S S S P:x P:y P:y S D:x2-y2 P:z S P:z S D:z2 D:xz -7.381 -5.593 -5.593 -7.381 -6.661 -4.834 -18.911 11.972 -5.593 -7.381 -6.661 -5.278 -7.381 -14.091 -5.593 -6.661 -5.278 -5.278 1.00 0.67 0.67 1.00 1.00 1.00 2.00 0.00 0.67 1.00 1.00 2.00 1.00 2.00 0.67 1.00 2.00 2.00 57 88 87 56 30 113 57 87 87 55 31 113 57 87 88 29 113 113 N C C N H Cu N C C N H Cu N C C H Cu Cu -12.025 2.00 77 A 6.47 4.12 4.04 3.97 3.71 3.68 3.54 3.22 3.09 3.07 3.00 2.90 2.71 2.58 2.49 2.40 2.25 2.19 2.16 1.80 1.75 1.73 1.64 1.44 1.25 1.24 1.24 1.10 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:x S S S S S P:x P:x S S S P:x S S S S S P:x P:x S P:x S P:x -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 1.00 1.00 1.00 1.00 2.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 2.00 0.67 34 41 36 32 92 39 92 95 93 94 91 90 89 95 97 99 100 101 96 38 37 35 33 94 99 98 90 89 107 H H H H C H C C C C C C C C C C C C C H H H H C C C C C C -11.997 2.00 78 A 6.45 4.04 4.03 3.72 3.68 3.65 3.25 3.10 3.08 3.05 3.04 3.01 2.70 2.57 2.43 2.42 2.21 2.14 2.11 1.79 1.77 1.66 1.65 1.58 1.27 1.20 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y S S S S S P:y P:y S S P:y S S S S S S P:y P:y S S -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -14.091 -14.091 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 2.00 3 25 26 86 21 22 86 84 85 82 80 83 80 81 76 77 70 78 79 27 28 23 24 83 67 75 81 H H H C H H C C C C C C C C C C C C C H H H H C C C C -11.966 2.00 79 A 6.07 5.92 5.74 5.18 4.75 4.49 4.40 4.20 3.71 3.55 3.53 2.65 2.63 2.27 2.03 1.97 1.81 1.51 1.38 1.24 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:z P:z P:x P:x P:x P:x P:x P:y P:x P:y P:z P:x P:z P:y P:z P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 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-11.559 -11.559 -5.593 -6.661 -6.661 -5.593 -11.559 -11.559 -7.381 -11.559 -5.593 1.67 1.67 1.67 1.67 1.67 0.67 1.67 1.67 1.67 0.67 1.00 1.00 0.67 1.67 1.67 1.00 1.67 0.67 117 119 118 115 116 88 118 114 114 87 30 4 59 118 114 57 117 59 F F F F F C F F F C H H C F F N F C -11.618 2.00 84 A 34.69 15.85 10.54 9.45 6.66 3.61 2.18 2.05 1.94 1.76 1.60 1.07 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:z P:x P:y P:x P:z P:x D:xz -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 33.273 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 116 115 114 114 115 119 116 116 117 118 114 61 F F F F F F F F F F F C -11.610 2.00 85 A 34.51 19.11 12.09 9.63 4.18 3.15 3.15 2.07 1.50 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:y P:z P:x P:y P:y -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 1.67 119 117 118 118 117 116 119 119 115 F F F F F F F F F -11.592 2.00 86 A 14.68 14.41 11.80 9.85 8.04 6.62 6.16 4.16 3.14 1.88 1.63 1.44 1.18 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:z P:z P:y P:z P:y P:y S -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -6.661 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 1.67 1.67 1.00 115 117 114 118 116 119 114 118 88 116 114 115 29 F F F F F F F F C F F F H -11.479 2.00 87 A 3.95 3.06 2.98 2.60 2.47 2.39 2.32 2.28 2.00 2.00 1.97 1.69 1.63 1.54 1.47 1.46 1.44 1.35 1.29 1.29 1.28 1.25 1.23 1.21 1.16 1.14 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:x S S P:x P:x S P:y S P:y P:y P:y P:y S S S P:z S P:x P:x S S S S -11.559 -7.381 -11.559 -7.381 -11.559 -6.661 -6.661 -11.559 -11.559 -6.661 -7.381 -18.911 -5.593 -11.559 -11.559 -11.559 -6.661 -6.661 -6.661 -5.593 -18.911 -5.593 -5.593 -14.091 -6.661 -18.911 -6.661 1.67 1.00 1.67 1.00 1.67 1.00 1.00 1.67 1.67 1.00 1.00 2.00 0.67 1.67 1.67 1.67 1.00 1.00 1.00 0.67 2.00 0.67 0.67 2.00 1.00 2.00 1.00 119 56 119 57 115 5 7 116 114 4 55 56 68 116 118 117 40 42 24 66 57 106 63 63 37 55 23 F N F N F H H F F H N N C F F F H H H C N C C C H N H -11.370 2.00 88 A 7.59 5.24 3.80 2.81 2.56 2.48 2.46 2.13 2.05 1.81 1.78 1.74 1.70 1.67 1.60 1.59 1.56 1.49 1.41 1.40 1.23 1.18 1.14 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x S S P:y P:x P:x S S S S S S P:z P:y D:x2-y2 P:z P:x P:y P:z S S P:z -11.559 -11.559 -7.381 -7.381 -6.661 -6.661 -11.559 -5.593 -11.559 -6.661 -6.661 -6.661 -18.911 -6.661 -14.091 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -18.911 -14.091 -5.593 1.67 1.67 1.00 1.00 1.00 1.00 1.67 0.67 1.67 1.00 1.00 1.00 2.00 1.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 2.00 0.67 116 119 55 56 40 42 119 106 116 37 38 5 55 7 104 102 104 113 100 95 68 96 56 98 66 F F N N H H F C F H H H N H C C C Cu C C C C N C C -11.326 2.00 89 A 3.92 3.89 3.77 3.31 2.84 2.65 2.50 2.47 2.45 2.44 2.41 2.34 2.10 2.07 2.05 2.04 1.98 1.82 1.69 1.62 1.58 1.46 1.35 1.35 1.28 1.23 1.21 1.20 1.19 1.11 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:y P:x P:z P:y P:x P:y P:x P:y P:z P:z P:z P:z P:x P:x P:y P:x P:y P:x P:y P:z P:z P:z P:z P:y P:y P:z P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 92 90 93 89 95 94 86 82 91 85 100 89 81 94 91 98 97 80 83 96 84 81 79 83 84 99 75 78 76 96 99 107 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -11.315 2.00 90 A 3.72 3.67 3.64 3.07 2.95 2.54 2.53 2.51 2.51 2.33 2.29 2.23 2.09 2.04 2.02 2.00 1.96 1.92 1.92 1.70 1.61 1.58 1.51 1.50 1.38 1.36 1.29 1.22 1.16 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:x P:y P:x P:z P:y P:x P:y P:z P:z P:y P:y P:z P:z P:y P:x P:x P:y P:z P:z P:x P:z P:x P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 86 82 85 81 80 93 83 90 92 84 81 79 89 83 95 76 84 75 78 100 94 89 91 94 91 98 97 77 96 67 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -11.259 2.00 91 A 2.79 2.67 2.60 2.22 2.20 2.18 2.12 1.92 1.65 1.62 1.55 1.53 1.50 1.48 1.43 1.41 1.34 1.28 1.27 1.22 1.22 1.20 1.18 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S S P:y P:x P:z P:z P:y P:z S P:z S S S P:x S P:z P:x S S P:y P:z P:y -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -6.661 -6.661 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67 92 91 108 86 90 55 84 94 81 101 25 26 70 74 H H C H F H C C H H C C C C C C C C C N C C C C H H C C -11.193 2.00 93 A 6.00 5.85 4.48 4.22 3.95 3.72 3.58 3.31 3.31 3.07 2.62 2.44 2.39 1.46 1.41 1.33 1.29 1.24 1.11 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 P:x P:y P:x P:x P:x P:y P:x P:y P:x S P:y S P:y P:x P:y P:y P:z P:z P:x P:y P:x -7.381 -7.381 -11.559 -7.381 -11.559 -11.559 -5.593 -11.559 -11.559 -6.661 -11.559 -18.911 -5.593 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -11.559 -5.593 1.00 1.00 1.67 1.00 1.67 1.67 0.67 1.67 1.67 1.00 1.67 2.00 0.67 1.67 1.67 0.67 1.67 0.67 1.67 1.67 0.67 56 55 119 57 117 116 59 115 118 4 114 57 59 115 117 58 118 108 114 118 60 N N F N F F C F F H F N C F F C F C F F C -11.110 2.00 94 A 3.98 3.48 3.43 2.98 2.89 2.47 2.14 2.11 2.08 1.83 1.81 1.76 1.50 1.48 1.45 1.42 1.42 1.41 1.21 1.21 1.19 1.16 1.04 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S P:z S S P:y S P:y P:z S P:y S S S P:y P:z S S S P:x P:z S S P:z -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 -14.091 -6.661 -5.593 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 2.00 0.67 1.00 2.00 1.00 0.67 0.67 1.00 1.00 2.00 0.67 0.67 2.00 1.00 0.67 21 76 24 22 79 23 28 69 27 73 69 80 68 19 75 25 74 74 5 26 81 65 67 77 15 66 H C H H C H H C H C C C C H C H C C H H C C C C H C -11.097 2.00 95 A 4.28 3.89 3.44 3.38 3.03 2.86 2.69 2.67 2.18 1.87 1.78 1.71 1.57 1.47 1.41 1.32 1.11 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 P:y P:y P:y P:y P:z P:y S P:z P:y S S S P:z S P:z P:z P:x P:x P:z P:y P:x P:x -5.593 -5.593 -5.593 -5.593 -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 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 67 68 72 71 77 64 7 78 66 12 22 23 69 10 74 67 73 107 65 76 106 109 C C C C C C H C C H H H C H C C C C C C C C -11.083 2.00 96 A 4.04 3.78 3.53 3.12 2.98 2.60 2.37 2.08 1.91 1.90 1.89 1.85 1.68 1.50 1.46 1.38 1.24 1.21 1.15 1.13 1.11 1.09 1.06 1.05 1.04 1.04 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z P:z S S S S P:z S P:z P:x P:x S P:y P:x P:z S P:z S S S S P:x S -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -6.661 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -6.661 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 1.00 0.67 2.00 0.67 0.67 0.67 1.00 1.67 0.67 0.67 1.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 39 37 41 38 97 100 108 42 35 95 33 111 98 102 107 108 32 116 98 99 36 96 99 100 89 96 95 97 H H H H C C C H H C H C C C C C H F C C H C C C C C C C -11.061 2.00 97 A 5.18 3.58 3.50 3.01 2.95 2.76 2.49 2.34 2.24 2.06 1.92 1.69 1.60 1.53 1.45 1.45 1.37 1.28 1.28 1.25 1.21 1.21 1.16 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:x P:x P:z P:z P:x P:z P:y P:z P:z P:x P:z P:z P:y P:y P:x P:y S P:y S P:y S S -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 106 103 107 40 110 109 108 107 102 99 68 96 111 105 102 105 110 64 112 112 53 98 54 67 42 51 C C C H C C C C C C C C C C C C C C C C H C H C H H -10.994 2.00 98 A 4.39 3.56 3.35 3.35 3.03 3.00 2.97 2.63 2.60 2.55 2.52 2.38 2.34 2.27 2.09 2.06 1.94 1.94 1.92 1.79 1.74 1.46 1.37 1.18 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z P:x S P:x P:y S P:y P:z P:x P:z S P:z S S P:y S P:y P:y P:x S S P:x P:x -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 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H H H H C C F C C C C N F C C C H H -10.890 2.00 100 A 8.22 4.71 4.66 3.56 3.33 3.16 2.98 2.24 2.22 2.22 2.20 2.13 2.02 1.90 1.89 1.88 1.84 1.68 1.65 1.58 1.55 1.40 1.29 1.15 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 P:x P:z P:z P:x P:y P:y P:y P:z S S P:x S P:y P:z P:z P:z P:y P:x P:z P:z S P:x P:z P:z P:x -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 1.67 1.67 1.67 0.67 0.67 1.67 1.67 0.67 1.00 1.00 0.67 1.00 0.67 1.67 1.67 0.67 0.67 0.67 1.67 1.67 1.00 0.67 0.67 0.67 0.67 118 115 117 73 109 115 114 107 2 52 74 17 69 114 119 110 110 69 116 118 18 107 60 58 105 F F F C C F F C H H C H C F F C C C F F H C C C C -10.847 2.00 101 A 7.42 4.36 3.72 3.44 3.06 3.03 2.93 2.52 2.43 2.35 2.20 2.18 2.14 1.95 1.90 1.84 1.60 1.58 1.43 1.35 1.32 1.29 1.20 1.15 1.15 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:y P:x P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x P:x P:y P:x P:y P:y P:y P:y P:z S P:z P:y P:y -11.559 -11.559 -6.661 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -7.381 -5.593 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 1.67 1.67 1.00 1.67 1.67 1.67 0.67 0.67 0.67 1.00 0.67 1.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 116 116 4 119 115 114 92 89 101 55 59 118 117 119 95 98 86 104 59 81 70 56 102 34 93 75 80 F F H F F F C C C N C F F F C C C C C C C N C H C C C -10.821 2.00 102 A 6.43 5.35 4.98 2.90 2.88 2.54 2.33 2.31 1.96 1.92 1.76 1.70 1.54 1.51 1.39 1.34 1.24 1.22 1.20 1.17 1.09 1.08 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 P:x P:y P:y P:y P:y P:y P:y P:y P:x P:y P:y P:z P:x P:x P:x P:x P:z S P:y P:x P:z P:y P:y S P:y -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -7.381 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 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P:x P:y P:y P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -11.559 0.67 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 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.67 100 97 90 94 93 37 39 91 36 41 38 94 91 32 33 96 96 99 35 99 99 97 100 96 114 97 115 C C C C C H H C H H H C C H H C C C H C C C C C F C F -10.774 2.00 105 A 6.92 6.06 5.69 4.93 4.53 4.10 3.91 3.89 3.73 3.65 3.64 3.63 3.48 3.47 3.18 3.16 2.89 2.74 2.24 2.16 1.97 1.95 1.65 1.63 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z S S P:y P:z S P:z P:y S S S S P:z S P:x P:y P:x P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 79 82 76 85 83 24 26 83 78 21 84 84 25 23 27 22 77 28 77 78 78 77 76 79 C C C C C H H C C H C C H H H H C H C C C C C C -10.704 2.00 106 A 4.98 3.87 3.70 3.02 2.98 2.70 2.38 2.35 2.30 2.28 2.16 2.12 2.02 2.00 1.93 1.80 1.73 1.70 1.66 1.59 1.57 1.56 1.47 1.46 1.45 1.43 1.42 1.42 1.41 1.40 1.39 1.34 1.26 1.24 1.16 1.14 1.10 1.04 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 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y S S S P:z S P:y P:z P:x P:y P:x P:z P:z P:x P:y P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z P:y P:z P:y P:x S P:z S P:x S P:y S P:z P:z -11.559 -11.559 -11.559 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -7.381 -5.593 -11.559 -6.661 -7.381 -6.661 -5.593 -6.661 -11.559 -6.661 -7.381 -5.593 1.67 1.67 1.67 0.67 1.00 1.00 1.00 0.67 1.00 1.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.00 0.67 1.67 1.00 1.00 1.00 0.67 1.00 1.67 1.00 1.00 0.67 117 115 118 109 2 50 13 60 18 114 58 72 112 73 118 119 111 74 109 74 114 111 72 71 67 107 116 59 110 55 111 117 45 56 52 108 17 115 11 57 88 F F F C H H H C H F C C C C F F C C C C F C C C C C F C C N C F H N H C H F H N C -10.630 2.00 107 A 6.93 5.94 4.54 4.26 4.12 4.11 4.06 3.97 3.45 3.41 3.34 2.98 2.96 2.86 2.85 2.70 2.19 2.14 1.97 1.95 1.80 1.70 1.65 1.62 1.42 1.40 1.36 1.34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z S S P:z P:z S S P:y S S P:z P:y P:y S P:z S P:y P:y P:y P:x P:x P:x P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -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 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 93 90 91 94 91 35 33 97 94 32 36 96 39 41 100 99 90 37 99 38 100 97 93 99 97 100 96 96 C C C C C H H C C H H C H H C C C H C H C C C C C C C C -10.616 2.00 108 A 6.47 5.44 4.53 4.32 4.05 3.88 3.78 3.76 3.50 3.28 3.20 3.13 3.08 3.07 2.98 2.69 2.54 2.37 2.30 2.12 1.87 1.70 1.63 1.63 1.62 1.54 1.28 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y S P:z S P:z P:x S S P:x P:z S S S P:x P:z S P:x P:z P:y P:x P:y P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 85 82 76 84 83 28 84 27 79 78 21 25 77 83 26 22 24 82 77 23 85 78 79 79 76 76 77 78 C C C C C H C H C C H H C C H H H C C H C C C C C C C C -10.532 2.00 109 A 7.55 4.89 4.66 3.97 3.18 2.74 2.62 2.61 2.59 2.23 2.00 1.67 1.64 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C C F H C -10.209 2.00 113 A 5.59 4.04 3.91 3.67 3.61 3.59 2.76 2.61 2.22 2.00 1.94 1.92 1.90 1.68 1.67 1.67 1.66 1.61 1.58 1.57 1.39 1.28 1.24 1.19 1.19 1.10 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 P:y P:z P:z P:y P:z P:z P:z S P:z P:z P:z P:x P:z S P:x S P:x P:x P:x P:y P:y P:y S S P:x P:x P:z S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -11.559 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -6.661 -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.00 1.67 0.67 0.67 0.67 1.67 1.00 0.67 1.00 1.67 1.67 0.67 0.67 1.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 108 111 109 107 112 110 114 49 116 71 72 67 115 51 103 47 115 114 112 111 119 105 46 1 111 102 57 54 C C C C C C F H F C C C F H C H F F C C F C H H C C N H -10.182 2.00 114 A 5.04 4.37 3.15 2.72 2.69 2.49 2.32 1.98 1.94 1.86 1.83 1.49 1.45 1.35 1.26 1.21 1.20 1.20 1.18 1.17 1.16 1.09 1.05 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:x P:x P:y P:x P:x S P:z P:y P:y P:z P:y P:x P:y S P:x S P:z P:x P:y S P:y -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -11.559 -5.593 -6.661 -5.593 1.67 1.67 1.67 1.67 0.67 0.67 0.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.67 0.67 1.00 0.67 116 119 119 115 92 106 105 117 89 95 34 109 86 107 110 65 98 68 42 102 53 112 116 81 3 80 F F F F C C C F C C H C C C C C C C H C H C F C H C -10.123 2.00 115 A 8.75 7.07 6.69 5.01 4.12 4.04 3.98 3.17 2.96 2.95 2.23 2.17 1.71 1.62 1.60 1.56 1.54 1.48 1.36 1.30 1.30 1.20 1.09 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y P:x P:x P:z P:z P:z P:x P:z P:z S P:x P:y P:z S S S S P:x S P:z P:x -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -11.559 -6.661 -5.593 -5.593 -11.559 -6.661 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116 76 105 117 71 58 34 115 77 89 F F C C C C H C C N C C H H C F C F C C F C C H F C C -10.044 2.00 117 A 6.72 6.66 5.25 4.32 4.06 3.54 3.39 2.58 2.12 2.00 1.79 1.71 1.70 1.64 1.48 1.39 1.38 1.29 1.23 1.16 1.11 1.06 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x P:y P:y P:x P:x P:y P:x P:z P:x P:x P:z P:y P:y P:x P:z P:x P:z P:z P:y P:z P:x S -11.559 -6.661 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -7.381 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 1.67 1.00 1.67 1.67 1.67 1.67 0.67 0.67 1.67 0.67 1.00 1.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 2.00 114 4 118 115 119 117 59 59 116 110 55 115 71 107 117 67 109 119 72 111 108 73 69 59 F H F F F F C C F C N F C C F C C F C C C C C C -10.025 2.00 118 A 18.78 16.28 13.00 10.44 3.93 2.69 2.60 2.49 2.42 1.91 1.54 1.06 1.03 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:y P:z P:z P:x P:y P:z P:z -11.559 -11.559 -11.559 -11.559 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P:z P:z S S S S S P:z S P:z -11.559 -11.559 -7.381 -11.559 -7.381 -5.593 -5.593 -5.593 -11.559 -5.593 -11.559 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 1.67 1.67 1.00 1.67 1.00 0.67 0.67 0.67 1.67 0.67 1.67 0.67 1.67 1.67 0.67 0.67 1.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 119 117 56 118 55 60 58 59 115 72 114 106 117 118 68 102 116 66 74 40 7 42 12 5 101 19 70 F F N F N C C C F C F C F F C C F C C H H H H H C H C -9.810 2.00 121 A 4.24 3.45 2.83 2.59 2.59 2.17 2.08 1.99 1.91 1.91 1.87 1.85 1.79 1.78 1.78 1.74 1.66 1.66 1.62 1.57 1.50 1.42 1.36 1.28 1.23 1.20 1.19 1.17 1.17 1.14 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y S S S S P:z P:z P:z P:y P:z P:y P:z P:y P:x P:z P:z P:x P:x P:x P:z P:y P:z P:z P:z P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 106 68 102 101 72 81 70 66 83 89 42 40 84 79 7 100 5 95 94 80 91 82 85 12 80 19 90 96 93 78 74 86 55 109 C C C C C C C C C C H H C C H C H C C C C C C H C H C C C C C C N C -9.593 2.00 124 A 7.81 6.16 5.17 4.50 4.49 3.18 2.75 2.27 2.27 2.07 2.01 1.87 1.87 1.82 1.75 1.75 1.74 1.71 1.58 1.28 1.14 1.13 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y S P:y S S P:y P:y P:y P:x P:y P:y P:y P:y P:y P:y P:y S P:z S S -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 109 110 1 72 53 71 14 10 89 101 94 112 102 91 93 98 90 92 106 54 110 47 12 C C H C H C H H C C C C C C C C C C C H C H H -9.556 2.00 125 A 7.81 6.83 4.88 4.84 4.42 4.29 4.21 3.68 3.34 2.95 2.55 2.23 2.04 1.97 1.53 1.43 1.40 1.37 1.34 1.28 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:z P:y P:z P:y P:z S P:z S S S P:x P:z P:z P:y P:y P:z S -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -6.661 -6.661 -6.661 -11.559 -7.381 -5.593 -11.559 -5.593 -5.593 -6.661 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.67 1.00 0.67 1.67 0.67 0.67 1.00 112 111 48 47 60 74 59 73 58 20 56 15 19 49 118 55 74 114 72 111 46 C C H H C C C C C H N H H H F N C F C C H -9.543 2.00 126 A 8.27 2.65 2.26 2.24 2.24 2.24 2.10 2.00 1.91 1.91 1.89 1.83 1.77 1.70 1.65 1.49 1.34 1.33 1.27 1.22 1.22 1.20 1.17 1.15 1.11 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 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x S P:y S P:y P:x P:x S P:y P:x P:x P:z P:y P:x -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 57 87 89 92 90 98 72 94 73 101 93 91 75 14 71 10 86 68 84 15 77 85 70 57 74 83 N C C C C C C C C C C C C H C H C C C H C C C N C C -9.520 2.00 127 A 6.68 3.76 2.57 2.27 1.87 1.79 1.70 1.67 1.66 1.48 1.42 1.40 1.38 1.36 1.34 1.34 1.32 1.32 1.22 1.21 1.20 1.07 1.06 1.06 1.05 1.05 1.04 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:x P:y P:y S P:y S P:x P:y P:x P:x P:x P:x P:x P:y S P:x P:x P:x P:y S P:x S P:x P:x P:z -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -11.559 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.67 1.00 0.67 1.00 0.67 0.67 0.67 57 73 74 15 92 87 72 20 71 34 101 55 97 119 56 70 59 88 30 99 96 104 116 19 100 10 82 86 111 N C C H C C C H C H C N C F N C C C H C C C F H C H C C C -9.461 2.00 128 A 6.35 6.25 3.18 3.00 2.89 2.75 2.75 2.39 2.19 1.93 1.79 1.76 1.72 1.68 1.55 1.49 1.47 1.40 1.38 1.31 1.29 1.28 1.24 1.22 1.21 1.09 1.08 1.07 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z P:x P:y S S P:x S P:y P:y P:y P:y P:x S P:x P:y P:y P:x P:x P:x P:z P:y P:y P:x P:y P:y P:x P:x -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -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 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 109 110 1 57 75 98 53 54 111 51 92 93 91 94 85 48 84 90 89 78 83 86 87 96 57 81 77 99 79 82 C C H N C C H H C H C C C C C H C C C C C C C C N C C C C C -9.400 2.00 129 A 4.38 3.97 3.47 3.27 2.72 2.65 2.60 2.42 2.22 2.19 2.14 2.14 2.13 2.00 1.95 1.89 1.87 1.77 1.64 1.62 1.61 1.60 1.46 1.37 1.32 1.16 1.15 1.11 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:x P:y P:x P:x P:x S P:x P:x S S P:x P:y P:x S P:z P:y P:z P:y P:x P:z S P:x P:x S 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 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 71 86 82 73 76 75 75 77 83 16 110 85 9 15 81 74 84 10 57 79 73 78 79 77 51 112 70 20 3 84 C C C C C C C C C H C C H H C C C H N C C C C C H C C H H C -9.381 2.00 130 A 16.83 5.63 4.16 3.12 2.76 2.75 2.17 1.65 1.58 1.50 1.35 1.31 1.26 1.25 1.18 1.13 1.11 1.11 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:z P:x P:z P:z P:z P:x S P:y P:y P:y S S P:y P:y P:y P:z -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 57 87 112 46 31 88 112 59 58 60 57 42 57 92 110 47 29 90 97 93 102 N C C H H C C C C C N H N C C H H C C C C -9.366 2.00 131 A 7.31 4.25 3.15 2.84 2.78 2.71 2.35 2.27 2.27 2.25 2.21 1.72 1.69 1.45 1.43 1.43 1.42 1.42 1.34 1.24 1.19 1.17 1.10 1.08 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x S S P:x P:x P:y P:x P:x P:y P:x P:z P:x S P:y S S S P:x P:x S P:x P:x P:z S P:x -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 57 98 101 34 51 92 96 71 100 110 87 111 110 97 30 88 48 49 37 99 94 9 102 106 111 40 90 N C C H H C C C C C C C C C H C H H H C C H C C C H C -9.333 2.00 132 A 5.99 5.93 4.22 4.09 4.02 3.53 3.24 2.81 2.25 2.21 2.07 2.02 1.86 1.82 1.61 1.60 1.59 1.56 1.53 1.47 1.45 1.42 1.41 1.37 1.01 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z S S P:x S P:y P:y P:x P:z P:z S S P:y S S S S S P:y S P:z P:z P:z P:y S -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 111 112 57 46 48 110 47 74 71 109 112 102 20 1 112 19 40 51 42 53 57 9 87 106 74 73 31 C C N H H C H C C C C C H H C H H H H H N H C C C C H -9.326 2.00 133 A 5.13 4.42 4.12 3.59 2.65 2.46 2.39 2.35 2.22 2.22 2.04 2.03 1.65 1.64 1.56 1.49 1.47 1.38 1.14 1.11 1.10 1.08 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:y P:y S S P:y S S S P:z P:y P:y S P:y P:y S P:y P:x P:y S P:y -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 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 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 72 57 110 109 75 86 14 12 70 51 3 1 87 77 76 53 83 57 19 78 78 79 5 74 C N C C C C H H C H H H C C C H C N H C C C H C -9.275 2.00 134 A 7.85 5.19 4.58 4.56 4.05 3.84 3.59 3.53 3.24 3.07 3.00 2.59 2.42 2.29 2.24 2.05 1.87 1.82 1.39 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 P:y P:z S P:z P:y S S S P:y P:y P:z P:z S S S S P:z P:z P:z P:z P:y -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 71 57 9 66 73 16 5 7 74 72 68 73 14 10 20 15 87 70 58 59 68 C N H C C H H H C C C C H H H H C C C C C -9.221 2.00 135 A 16.73 6.28 4.33 3.81 3.06 3.04 2.73 2.54 2.52 2.49 2.15 1.81 1.70 1.34 1.33 1.20 1.19 1.12 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z S P:y P:z P:y S P:y S S P:x P:y D:x2-y2 P:z P:y P:y P:z P:y -7.381 -5.593 -7.381 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -11.559 -11.559 -5.278 -5.593 -5.593 -7.381 -7.381 -5.593 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.67 1.67 2.00 0.67 0.67 1.00 1.00 0.67 57 87 56 73 16 55 71 63 9 88 30 29 119 116 113 65 71 56 57 59 N C N C H N C C H C H H F F Cu C C N N C -9.092 2.00 136 A 4.32 3.83 3.68 3.34 3.26 3.15 2.66 1.89 1.81 1.80 1.77 1.67 1.59 1.54 1.52 1.51 1.49 1.48 1.43 1.34 1.32 1.31 1.30 1.22 1.17 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:y P:x S D:x2-y2 P:z P:y P:y S P:z P:z P:y P:y S P:y S P:y P:y P:x P:x S P:x P:x P:y P:x -5.593 -5.593 -6.661 -7.381 -5.593 -6.661 -5.278 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -11.559 -6.661 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 0.67 0.67 1.00 1.00 0.67 1.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.67 1.00 1.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 0.67 112 110 46 55 104 51 113 71 58 104 16 73 105 103 115 52 114 45 112 63 59 73 9 63 110 116 64 C C H N C H Cu C C C H C C C F H F H C C C C H C C F C -8.910 2.00 137 A 2.87 2.81 2.77 2.63 2.48 2.44 2.43 2.36 2.17 2.12 2.09 2.04 2.04 1.78 1.78 1.75 1.74 1.65 1.65 1.49 1.42 1.36 1.33 1.32 1.32 1.30 1.13 1.11 1.09 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 P:z P:z P:z P:y S P:z S P:y P:y S S P:y S S P:y P:y P:z P:x P:z P:z P:z S P:z P:z P:z S P:z P:z P:z S P:x -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 100 92 98 101 41 96 39 95 99 35 37 97 38 32 93 91 90 70 94 106 89 54 99 91 93 33 109 97 102 36 80 C C C C H C H C C H H C H H C C C C C C C H C C C H C C C H C -8.887 2.00 138 A 2.53 2.36 2.25 2.09 1.99 1.96 1.95 1.90 1.89 1.82 1.80 1.76 1.76 1.76 1.75 1.73 1.72 1.70 1.64 1.63 1.58 1.58 1.52 1.51 1.41 1.40 1.39 1.33 1.30 1.27 1.20 1.20 1.20 1.19 1.18 1.18 1.16 1.15 1.14 1.11 1.10 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:z P:z S S S P:z P:z P:x P:x P:z S S P:x P:x S S P:z S P:z P:z P:x P:x P:z P:z S P:z P:z P:z P:z S S P:z S S P:z P:z S P:z -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 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 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 86 75 79 22 21 92 78 28 33 36 91 93 80 70 98 24 23 77 76 25 35 82 32 83 89 85 84 81 90 27 85 84 94 77 38 39 97 37 41 99 68 26 76 C C C H H C C H H H C C C C C H H C C H H C H C C C C C C H C C C C H H C H H C C H C -8.866 2.00 139 A 3.04 2.99 2.39 2.33 2.27 1.89 1.87 1.83 1.78 1.71 1.69 1.58 1.56 1.54 1.43 1.42 1.36 1.35 1.32 1.32 1.32 1.31 1.29 1.29 1.22 1.22 1.22 1.08 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:z P:z P:z P:z P:z S S P:y P:z P:z S P:z S S P:y P:z P:y S S P:z S S P:y S P:x P:x -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 27 26 84 85 86 75 111 74 81 25 28 101 76 82 49 83 19 36 102 80 106 33 21 77 24 23 105 22 68 65 H H C C C C C C C H H C C C H C H H C C C H H C H H C H C C -8.796 2.00 140 A 3.26 2.77 2.76 2.72 2.62 2.61 2.55 2.46 2.43 2.41 2.41 2.33 2.29 2.12 2.04 1.92 1.75 1.42 1.42 1.34 1.18 1.13 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 S P:x P:x P:x P:x P:z P:x P:x P:x P:x P:x P:x P:z S P:x P:z P:z P:z P:z S P:z S P:z -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -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 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 34 94 90 95 92 111 70 93 89 91 56 66 112 49 68 109 108 110 107 46 71 54 105 H C C C C C C C C C N C C H C C C C C H C H C -8.771 2.00 141 A 4.14 3.62 3.58 3.40 3.36 3.32 3.13 3.11 2.99 2.50 2.44 2.22 1.95 1.94 1.58 1.57 1.50 1.29 1.21 1.20 1.18 1.13 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 S P:y P:y P:y P:y P:y P:z P:y P:y S P:y P:z P:y P:z P:y P:z S S S P:y P:z P:z S S -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 3 83 82 86 81 80 74 85 84 19 55 72 101 73 102 69 27 26 16 106 71 67 12 18 H C C C C C C C C H N C C C C C H H H C C C H H -8.745 2.00 142 A 8.81 8.65 6.82 5.63 1.74 1.66 1.60 1.53 1.42 1.39 1.21 1.20 1.18 1.16 1.10 1.09 1.09 1.05 1.04 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 D:yz S P:x P:y P:x P:y D:xz S P:x P:x P:x S P:x -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.278 -6.661 -5.593 -11.559 -7.381 -7.381 -5.278 -6.661 -11.559 -5.593 -5.593 -6.661 -5.593 1.00 1.00 0.67 0.67 0.67 0.67 2.00 1.00 0.67 1.67 1.00 1.00 2.00 1.00 1.67 0.67 0.67 1.00 0.67 56 55 58 60 64 103 113 12 95 114 56 55 113 34 118 90 89 54 91 N N C C C C Cu H C F N N Cu H F C C H C -8.696 2.00 143 A 4.07 3.28 2.41 2.28 2.25 2.22 2.15 1.95 1.95 1.89 1.70 1.66 1.63 1.58 1.43 1.37 1.36 1.33 1.29 1.28 1.28 1.26 1.26 1.22 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:x P:x S P:x P:z P:z P:y P:x P:x S P:x P:x P:x S P:y P:x P:x P:x P:x P:y P:x P:x P:x P:y -5.278 -5.593 -5.593 -6.661 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -7.381 -7.381 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 2.00 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 1.00 1.00 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 113 95 89 34 70 56 55 101 90 91 35 93 97 94 32 55 56 60 117 92 58 66 96 68 115 Cu C C H C N N C C C H C C C H N N C F C C C C C F -8.646 2.00 144 A 3.05 3.05 2.16 2.16 1.91 1.90 1.83 1.83 1.82 1.69 1.67 1.64 1.61 1.59 1.58 1.57 1.57 1.47 1.42 1.42 1.24 1.22 1.19 1.09 1.09 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:z P:y P:y P:z P:y P:y P:y P:y P:y P:z S P:y P:z P:y P:z S P:z P:z P:y P:x P:x P:y P:z -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -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 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 81 80 82 3 72 84 85 67 83 77 76 78 70 73 13 79 69 86 74 18 71 112 55 71 89 75 108 C C C H C C C C C C C C C C H C C C C H C C N C C C C -8.548 2.00 145 A 2.47 2.43 2.40 2.40 2.24 2.23 2.21 2.19 2.17 2.12 2.07 1.99 1.90 1.81 1.80 1.71 1.67 1.57 1.53 1.50 1.44 1.43 1.39 1.32 1.31 1.24 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S S P:z P:z P:z S P:z S P:z P:z S S P:z P:z P:z P:y P:y P:z P:z P:z P:z P:y S P:y -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 91 36 33 93 41 38 90 89 94 32 96 35 100 97 39 37 99 95 92 98 95 72 67 111 71 109 50 110 C H H C H H C C C H C H C C H H C C C C C C C C C C H C -8.541 2.00 146 A 3.15 2.58 2.22 1.92 1.68 1.63 1.59 1.53 1.48 1.48 1.45 1.32 1.27 1.25 1.24 1.18 1.16 1.14 1.13 1.10 1.09 1.09 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:z P:x S S S S P:x P:y P:z P:z P:x D:x2-y2 P:z S S P:z P:x P:z P:z P:z P:z -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.278 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 109 107 110 13 111 71 22 27 23 26 103 55 84 108 72 113 85 52 49 82 101 74 112 72 78 C C C H C C H H H H C N C C C Cu C H H C C C C C C -8.514 2.00 147 A 5.63 5.59 5.27 3.51 3.04 2.69 2.69 2.61 2.51 2.09 1.93 1.66 1.60 1.45 1.43 1.31 1.31 1.27 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x P:x P:x P:y S S S S P:y P:y P:x P:z P:x P:z D:x2-y2 P:z P:y -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.278 -5.593 -7.381 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 1.00 11 72 71 67 73 112 13 18 45 17 111 108 74 71 69 57 113 74 55 H C C C C C H H H H C C C C C N Cu C N -8.503 2.00 148 A 6.10 5.09 3.52 3.40 3.21 2.55 2.11 1.87 1.61 1.44 1.28 1.27 1.26 1.19 1.18 1.18 1.17 1.14 1.14 1.06 1.06 1.05 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:x P:z S P:y P:z P:y P:x P:z S S P:z S S P:z P:z P:z S D:x2-y2 P:z P:z P:z -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.278 -5.593 -5.593 -5.593 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 0.67 73 17 18 74 69 74 52 109 57 110 71 77 24 21 76 22 23 78 79 80 13 113 85 84 83 C H H C C C H C N C C C H H C H H C C C H Cu C C C -8.402 2.00 149 A 5.57 5.23 4.62 4.61 4.44 3.93 3.80 3.27 3.23 2.54 2.12 2.11 2.06 1.93 1.70 1.43 1.36 1.31 1.18 1.17 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:y S P:x S P:y S P:y P:x P:x S P:x P:x P:y P:x P:y P:y S P:y -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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 111 112 72 71 108 45 67 11 101 50 102 70 74 13 69 73 106 68 96 100 17 110 C C C C C H C H C H C C C H C C C C C C H C -8.377 2.00 150 A 8.91 6.93 6.53 5.39 4.94 4.88 4.35 3.84 3.80 3.62 3.37 3.35 2.68 2.66 2.62 2.47 1.25 1.23 1.19 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:y P:y S P:x S P:y P:x S P:x P:z P:y S P:z P:y P:z P:z -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 109 110 52 2 112 107 45 73 50 111 74 17 69 111 108 18 110 105 74 57 C C H H C C H C H C C H C C C H C C C N -8.263 2.00 151 A 4.76 4.52 3.75 3.74 3.54 3.46 3.21 2.99 2.83 2.74 2.72 2.66 2.65 2.52 2.50 2.49 2.47 2.28 2.26 2.24 2.01 1.76 1.66 1.61 1.56 1.28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:y S S P:x S P:y P:x S S S S P:x S P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -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 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 109 72 71 110 111 74 67 107 112 70 101 2 52 73 11 108 69 13 45 17 50 68 18 106 66 102 C C C C C C C C C C C H H C H C C H H H H C H C C C -8.124 2.00 152 A 5.79 5.60 5.33 5.17 3.23 3.09 2.71 2.61 2.47 2.45 2.42 2.38 2.33 2.03 2.02 1.97 1.86 1.47 1.44 1.43 1.40 1.34 1.31 1.22 1.21 1.20 1.19 1.18 1.13 1.13 1.12 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 1 1 1 1 1 1 1 S S P:y P:x S S P:y P:x S S S S P:z P:y P:y P:x P:x S S S P:z S P:z S P:x P:z P:y P:z P:z P:x P:y S P:y -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 6 43 67 107 8 44 69 108 10 14 1 53 59 71 72 109 110 20 15 47 60 48 103 12 102 58 73 64 105 112 66 54 74 H H C C H H C C H H H H C C C C C H H H C H C H C C C C C C C H C -8.021 2.00 153 A 6.82 6.59 5.48 5.30 3.43 2.85 2.83 2.62 2.61 2.58 2.47 2.37 2.18 2.07 1.85 1.56 1.56 1.49 1.37 1.30 1.21 1.19 1.18 1.12 1.10 1.04 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:y S S S P:x P:y S P:x S S P:y P:x P:y P:x P:y S P:y P:y S P:y P:x P:x P:x P:x P:x -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 44 8 108 69 43 47 15 107 73 48 112 6 20 67 111 68 106 74 53 70 65 1 64 103 102 98 101 105 H H C C H H H C C H C H H C C C C C H C C H C C C C C C -7.967 2.00 154 A 8.01 5.22 4.43 4.10 3.55 3.37 2.39 2.11 1.98 1.93 1.90 1.74 1.63 1.62 1.56 1.54 1.43 1.31 1.30 1.27 1.26 1.17 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 S S P:y P:x S S S S P:y P:z S P:y S P:x P:x P:z P:x P:x P:y P:z P:x P:x P:y P:y -6.661 -6.661 -5.593 -5.593 -6.661 -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 -5.593 1.00 1.00 0.67 0.67 1.00 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 0.67 6 43 67 107 14 10 1 44 72 67 53 71 8 109 108 71 102 103 66 65 110 71 69 64 H H C C H H H H C C H C H C C C C C C C C C C C -7.964 2.00 155 A 6.81 5.96 5.88 4.13 3.93 3.68 3.65 3.53 3.35 3.32 2.88 2.78 2.70 2.33 1.89 1.85 1.70 1.66 1.47 1.46 1.42 1.38 1.25 1.21 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 S P:y P:z S P:y P:z S P:x P:z S P:z P:y P:z P:z S S P:z S P:x S P:x P:z S P:z S -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -6.661 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 8 69 67 44 73 71 15 108 73 20 69 74 63 72 6 48 64 47 111 10 112 65 18 56 7 H C C H C C H C C H C C C C H H C H C H C C H N H -7.920 2.00 156 A 7.86 4.98 4.73 4.38 4.38 4.01 4.00 3.03 2.92 2.73 2.64 2.54 2.10 2.06 1.87 1.71 1.66 1.52 1.43 1.41 1.36 1.30 1.16 1.11 1.07 1.07 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 P:z P:z S P:z P:z P:z P:z P:z S S P:x P:z S P:x S P:z P:y P:x S S S S S S P:z P:z S P:z -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -7.381 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 107 108 43 110 109 112 104 105 44 53 108 103 1 112 47 111 110 111 2 50 48 42 40 49 65 102 54 55 C C H C C C C C H H C C H C H C C C H H H H H H C C H N -7.791 2.00 157 A 4.29 4.20 3.89 3.73 3.69 3.44 3.07 2.93 2.51 2.24 1.87 1.83 1.75 1.71 1.64 1.44 1.40 1.34 1.33 1.31 1.26 1.25 1.24 1.23 1.18 1.15 1.12 1.10 1.09 1.07 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:x P:z S P:z S S S S P:z S P:z P:z S S P:z D:xz S P:z S P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.278 -6.661 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 2.00 1.00 0.67 1.00 0.67 65 64 105 58 103 60 56 55 69 108 63 67 107 104 12 67 16 19 54 5 107 46 70 73 7 49 101 113 42 112 40 69 C C C C C C N N C C C C C C H C H H H H C H C C H H C Cu H C H C -7.464 2.00 158 A 9.08 8.45 7.89 7.71 3.91 3.58 3.47 3.41 2.71 2.59 2.44 2.19 1.98 1.76 1.71 1.57 1.52 1.41 1.33 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:y P:z P:y P:x P:x P:x P:x P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 92 98 89 95 93 91 99 97 104 95 105 98 103 86 75 80 81 89 100 96 C C C C C C C C C C C C C C C C C C C C -7.449 2.00 159 A 8.38 7.78 7.31 7.16 3.68 3.33 3.32 3.22 3.17 2.43 2.38 2.08 1.90 1.89 1.72 1.55 1.51 1.51 1.40 1.37 1.16 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z D:x2-y2 P:x P:y P:y P:z P:y P:y P:x P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 86 75 81 80 85 63 76 84 77 65 80 75 113 64 92 98 81 89 95 79 75 78 86 C C C C C C C C C C C C Cu C C C C C C C C C C -6.885 2.00 160 A 18.15 18.00 17.93 17.92 3.63 3.60 3.54 3.53 1.31 1.28 1.02 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z P:x P:x P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 100 97 96 99 97 100 96 99 99 96 94 91 90 C C C C C C C C C C C C C -6.859 2.00 161 A 15.87 15.81 15.52 15.45 3.12 3.12 3.11 3.02 3.00 2.99 2.95 2.92 1.94 1.91 1.54 1.43 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:z P:x P:x P:z P:z P:x P:x P:z P:y P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 79 76 78 77 79 83 84 78 76 82 85 77 77 78 79 76 C C C C C C C C C C C C C C C C -6.854 2.00 162 A 20.97 20.79 20.64 20.59 1.84 1.83 1.77 1.75 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 94 90 91 93 90 94 91 93 C C C C C C C C -6.843 2.00 163 A 18.07 17.94 17.81 17.74 2.83 2.79 2.74 2.61 1.87 1.87 1.87 1.82 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 83 82 85 84 78 77 79 76 84 82 83 85 C C C C C C C C C C C C -6.683 2.00 164 A 26.08 15.01 7.20 6.40 3.53 2.95 2.44 2.09 1.91 1.80 1.78 1.66 1.59 1.45 1.36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 D:xy P:z P:z D:yz P:z P:z P:y P:y P:y P:z P:y P:y P:x -5.278 -5.278 -5.278 -5.593 -7.381 -5.278 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 0.67 1.00 2.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 113 113 113 59 55 113 60 56 104 92 89 87 105 101 63 Cu Cu Cu C N Cu C N C C C C C C C -6.666 2.00 165 A 8.08 6.45 6.04 5.50 5.41 5.37 4.76 4.44 3.22 2.61 2.56 2.43 2.04 2.03 1.57 1.56 1.25 1.21 1.20 1.12 1.10 1.09 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:x D:xz P:x P:x D:z2 P:x D:yz P:y P:y P:y P:y P:x P:z P:x P:x P:x P:x P:x P:z P:x P:z P:y P:z -5.278 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 2.00 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 113 63 113 86 81 113 70 113 104 92 89 101 65 59 82 83 64 84 85 60 66 87 103 55 Cu C Cu C C Cu C Cu C C C C C C C C C C C C C C C N -6.619 2.00 166 A 6.62 6.40 5.81 4.82 4.81 4.64 4.63 4.43 4.31 3.56 3.42 2.20 2.01 1.99 1.79 1.40 1.37 1.34 1.33 1.32 1.31 1.29 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 P:y P:y P:y D:xz P:y P:x D:z2 P:x P:x P:x D:yz P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 92 89 104 113 101 63 113 86 81 70 113 103 90 94 105 91 93 64 82 83 65 96 100 98 C C C Cu C C Cu C C C Cu C C C C C C C C C C C C C -6.420 2.00 167 A 47.46 18.29 7.27 3.83 2.66 2.61 2.60 2.22 2.09 1 1 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z P:y P:z P:y P:y P:y -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 113 113 113 58 102 60 106 103 105 Cu Cu Cu C C C C C C -6.345 2.00 168 A 16.64 16.01 12.43 11.71 7.79 3.32 3.16 2.59 2.55 1.51 1.29 1.24 1.15 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y D:yz P:x P:x P:x P:x D:z2 P:z P:y P:z P:z -5.593 -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 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 102 106 103 105 113 68 66 64 65 113 106 111 105 102 C C C C Cu C C C C Cu C C C C -6.292 2.00 169 A 22.68 10.68 9.83 8.96 8.32 6.66 3.40 2.40 1.98 1.59 1.32 1.22 1.20 1.13 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:z2 P:x D:yz P:x P:x P:x D:xy S P:y P:y P:z P:y P:x P:z -5.278 -5.593 -5.278 -5.593 -5.593 -5.593 -5.278 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 0.67 2.00 0.67 0.67 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 113 68 113 66 65 64 113 113 102 103 68 106 74 65 Cu C Cu C C C Cu Cu C C C C C C -6.287 2.00 170 A 31.00 9.06 8.84 7.48 7.14 4.55 4.26 3.01 1.20 1.06 1 1 1 1 1 1 1 2 1 1 D:z2 D:xz P:x P:x P:x P:x D:xy S P:y P:y -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -4.834 -5.593 -5.593 2.00 2.00 0.67 0.67 0.67 0.67 2.00 1.00 0.67 0.67 113 113 66 64 68 65 113 113 106 105 Cu Cu C C C C Cu Cu C C -6.184 2.00 171 A 62.55 5.36 4.86 1.98 1.97 1.71 1.60 1.54 1.08 1 1 1 1 1 1 2 1 1 D:xy D:yz D:xz P:y P:y P:y P:x P:y S -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -0.001 -5.593 -18.911 2.00 2.00 2.00 0.67 0.67 0.67 0.00 0.67 2.00 113 113 113 92 98 95 113 89 57 Cu Cu Cu C C C Cu C N -5.991 2.00 172 A 10.07 5.91 5.91 4.69 4.32 4.15 2.80 2.67 2.50 2.41 2.34 2.33 2.10 1.99 1.88 1.77 1.76 1.75 1.69 1.69 1.42 1.33 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 D:x2-y2 P:x P:x D:xy P:x P:x P:x P:x P:x P:y P:y P:y P:x P:x P:x P:x P:x P:x P:y P:x D:xz P:y P:y P:y -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 113 80 75 113 63 86 81 70 66 95 104 98 82 68 83 77 76 78 92 79 113 101 106 89 Cu C C Cu C C C C C C C C C C C C C C C C Cu C C C -5.787 2.00 173 A 7.88 6.13 4.98 4.61 3.65 3.64 3.52 2.83 2.56 2.45 2.31 2.20 2.19 1.83 1.82 1.82 1.80 1.75 1.59 1.55 1.33 1.29 1.22 1.19 1.15 1.13 1.11 1.05 1.05 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x P:y D:xy P:x S P:y P:x P:y P:y P:y P:y D:xz P:y D:z2 P:y P:x P:x P:x P:y P:y D:yz P:y P:x P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -7.381 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.00 104 101 63 95 70 98 113 80 113 102 75 106 92 99 103 113 97 113 105 66 86 68 90 89 113 94 77 76 55 C C C C C C Cu C Cu C C C C C C Cu C Cu C C C C C C Cu C C C N -5.551 2.00 174 A 21.99 17.25 16.49 8.60 6.03 4.46 2.09 1.52 1.51 1.49 1.18 1.16 1.02 1.01 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:z P:z P:z D:xz D:z2 D:yz D:xy P:z P:z P:x P:y P:x P:x P:y -5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -5.278 -5.593 -0.001 -5.593 -5.593 -7.381 -7.381 -7.381 0.67 1.00 1.00 2.00 2.00 2.00 2.00 0.67 0.00 0.67 0.67 1.00 1.00 1.00 59 56 55 113 113 113 113 87 113 59 59 56 55 56 C N N Cu Cu Cu Cu C Cu C C N N N -4.806 2.00 175 A 35.42 7.28 4.89 4.75 3.53 3.20 2.81 2.33 2.24 2.09 2.07 2.05 1.93 1.87 1.76 1.49 1.21 1.09 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 D:x2-y2 P:y P:y P:x P:y P:x P:y D:yz S P:x P:x P:y D:xz S P:y P:x S D:x2-y2 -5.278 -7.381 -0.001 -7.381 -5.593 -5.593 -5.593 -5.278 -18.911 -5.593 -5.593 -5.593 -5.278 -4.834 -5.593 -5.593 -18.911 11.694 2.00 1.00 0.00 1.00 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 2.00 1.00 0.67 0.67 2.00 0.00 113 55 113 56 87 70 101 113 55 65 64 105 113 113 103 63 56 113 Cu N Cu N C C C Cu N C C C Cu Cu C C N Cu -3.046 0.00 176 A 18.87 18.70 17.09 15.93 2.70 2.65 1.59 1.30 1.21 1.21 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z D:yz P:x P:x D:xz P:x P:x P:y -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -7.381 -7.381 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 0.67 2.00 1.00 1.00 0.67 60 58 55 56 61 62 113 60 58 113 55 56 60 C C N N C C Cu C C Cu N N C -2.510 0.00 177 A 8.76 8.39 6.91 4.82 4.41 3.27 3.17 3.07 2.74 2.70 2.57 2.49 2.43 2.38 2.37 2.23 1.87 1.47 1.34 1.30 1.21 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:y P:x P:y P:x P:x P:z P:x P:z P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 98 95 92 89 104 90 94 102 96 101 100 106 75 99 80 97 86 63 98 81 95 70 96 C C C C C C C C C C C C C C C C C C C C C C C -2.438 0.00 178 A 8.82 8.06 7.42 5.40 4.00 3.42 3.24 2.91 2.73 2.67 2.49 2.44 2.35 2.15 2.13 1.96 1.94 1.72 1.31 1.09 1.07 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 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:x P:x P:y P:y P:x P:x P:x P:x P:y P:z P:z P:y P:z P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 75 80 86 81 63 82 83 78 98 79 66 95 92 68 77 70 76 89 75 80 90 78 94 85 C C C C C C C C C C C C C C C C C C C C C C C C -1.734 0.00 179 A 14.24 14.18 13.78 13.50 4.01 3.67 3.64 3.62 3.41 3.30 3.30 3.14 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 100 99 97 96 91 93 94 100 96 99 97 90 C C C C C C C C C C C C -1.694 0.00 180 A 11.40 11.19 11.04 10.69 7.28 7.13 6.78 6.32 2.96 2.80 2.68 2.58 1.35 1.29 1.28 1.22 1.20 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:y P:y P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 77 76 79 78 84 85 83 82 79 78 77 76 78 76 77 79 83 82 C C C C C C C C C C C C C C C C C C -1.649 0.00 181 A 18.50 18.00 17.55 16.97 3.20 2.93 2.62 2.55 1.78 1.67 1.64 1.52 -1.03 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 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 93 90 91 94 100 96 99 97 90 93 94 91 93 90 C C C C C C C C C C C C C C -1.637 0.00 182 A 10.36 10.05 9.74 9.56 7.54 4.64 3.64 3.43 3.25 3.08 2.84 2.06 1.30 1.21 1.12 1.09 1.08 1.08 1.08 1.06 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:z P:z P:x P:x P:x P:x S P:x P:z P:z P:x P:z P:z P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -0.001 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.00 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 84 83 85 82 87 57 113 78 79 76 77 31 64 59 83 68 84 82 85 65 C C C C C N Cu C C C C H C C C C C C C C -1.624 0.00 183 A 16.19 10.10 7.13 4.41 4.36 4.35 3.40 3.34 3.33 3.08 2.79 2.76 2.22 1.73 1.40 1.35 1.34 1.11 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:x P:x P:x P:x P:x P:x P:x P:x P:z P:y P:x P:y P:y P:y -5.593 -7.381 -0.001 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 0.67 1.00 0.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 87 57 113 31 82 85 84 83 79 77 76 78 59 87 87 106 103 57 C N Cu H C C C C C C C C C C C C C N -1.530 0.00 184 A 11.87 11.82 4.91 4.80 3.59 3.32 3.25 3.19 3.06 2.88 2.86 2.51 2.32 2.09 1.98 1.84 1.77 1.34 1.20 1.19 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:x P:x P:x P:y P:x P:x P:x P:y P:y P:y P:y P:y P:z P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 102 105 89 92 101 104 81 86 70 103 63 65 66 106 91 97 94 87 105 96 84 102 C C C C C C C C C C C C C C C C C C C C C C -1.511 0.00 185 A 15.38 12.96 6.00 4.52 4.34 4.30 2.77 2.55 2.51 2.51 2.45 2.31 1.96 1.94 1.94 1.40 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:y P:z P:z P:y P:y S P:x P:x P:y P:x P:x P:y P:y P:y S P:z -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -5.593 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 103 106 87 57 105 102 29 81 86 101 70 63 89 92 104 113 106 C C C N C C H C C C C C C C C Cu C -1.409 0.00 186 A 6.83 6.65 6.32 6.14 5.81 5.66 5.48 5.35 4.51 4.18 2.18 1.96 1.82 1.63 1.50 1.43 1.41 1.24 1.22 1.13 1.11 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:y P:x P:y 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:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 81 86 68 63 70 89 92 64 101 104 106 85 84 91 93 82 103 83 77 94 102 90 97 C C C C C C C C C C C C C C C C C C C C C C C -1.383 0.00 187 A 17.12 16.90 14.90 12.37 2.99 2.66 1.97 1.91 1.46 1.34 1.29 -1.22 1.16 -1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 P:x P:x P:x P:x P:z P:z P:z P:z P:z P:y P:y P:x P:y P:x P:x -5.593 -5.593 -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 0.67 0.67 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 66 65 64 68 87 65 66 57 68 87 102 65 105 64 74 C C C C C C C N C C C C C C C -1.252 0.00 188 A 35.23 25.10 6.18 4.62 3.14 2.69 2.38 2.10 1.87 -1.70 -1.60 1.53 -1.35 1.29 1.27 1.06 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 P:y P:y S S S P:z P:y P:y D:x2-y2 P:y P:y P:y S P:z D:xy P:y -5.593 -7.381 -6.661 -6.661 -4.834 -5.593 -5.593 -5.593 -5.278 11.972 15.778 -5.593 10.544 -7.381 33.273 -5.593 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 0.00 0.00 0.67 0.00 1.00 0.00 0.67 87 57 30 29 113 87 105 106 113 87 57 102 30 57 88 99 C N H H Cu C C C Cu C N C H N C C -0.610 0.00 189 A 6.15 5.63 5.61 5.17 5.16 3.48 3.27 3.19 2.99 2.92 2.56 2.50 2.39 2.12 1.73 1.68 1.61 1.48 1.45 1.45 1.40 1.40 1.32 1.31 1.29 1.28 1.25 1.22 1.21 1.20 1.17 1.15 1.08 1.03 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x P:y P:y P:x P:x P:y P:y S P:x P:x P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:z P:y P:z P:z P:x P:x P:x P:y P:z P:y P:y -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.324 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 113 75 80 98 95 86 81 92 89 113 70 63 101 104 64 65 84 85 91 103 105 93 77 80 99 75 95 78 76 79 96 98 100 97 Cu C C C C C C C C Cu C C C C C C C C C C C C C C C C C C C C C C C C -0.476 0.00 190 A 6.05 5.72 5.60 5.29 5.06 5.05 4.91 4.90 3.04 2.71 2.64 2.37 2.09 1.97 1.96 1.72 1.68 1.58 1.52 1.48 1.48 1.46 1.41 1.31 1.31 1.31 1.23 1.19 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:y P:x P:x P:x P:y P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:y P:z P:z P:y P:z P:x P:x P:z P:x P:y P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 95 98 101 80 104 75 63 70 92 89 86 81 105 103 64 65 100 96 79 91 98 95 93 75 84 78 80 85 97 99 76 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.395 0.00 191 A 25.96 10.70 10.39 6.58 6.07 3.42 3.12 2.98 2.69 2.32 -1.98 1.71 1.58 1.46 1.19 -1.06 -1.03 1.01 1 1 1 1 1 1 1 2 1 1 2 1 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 S P:y P:z P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -0.001 -7.381 -7.381 11.972 -5.593 -6.661 -5.593 10.843 11.972 11.972 -11.559 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.00 1.00 1.00 0.00 0.67 1.00 0.67 0.00 0.00 0.00 1.67 59 58 60 61 62 87 57 113 55 56 59 59 31 59 4 58 60 118 C C C C C C N Cu N N C C H C H C C F -0.238 0.00 192 A 25.03 20.11 4.12 -3.02 2.59 -1.87 1.78 1.60 1.59 1.55 1.48 1.40 1.40 1.34 1.27 1.24 1.19 1.07 1.05 2 3 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 S S S S P:y S S S S S P:x P:y P:y P:y P:x S S D:x2-y2 S -4.834 1.324 -6.661 12.567 -0.001 18.492 -14.091 10.544 -18.911 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -18.911 10.544 -5.278 -6.661 1.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 2.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.00 2.00 1.00 113 113 30 88 113 57 87 30 57 31 70 101 104 62 63 56 31 113 29 Cu Cu H C Cu N C H N H C C C C C N H Cu H 0.350 0.00 193 A 11.34 8.80 -7.37 6.31 6.10 6.06 6.01 4.77 4.05 3.52 3.29 2.97 2.95 2.83 2.73 2.52 2.26 2.00 -1.99 1.98 1.88 1.81 1.64 1.55 1.37 1.28 1.09 -1.04 1.04 -1.00 1 1 2 1 2 1 2 2 1 2 2 1 1 1 1 2 2 1 2 2 2 1 1 2 1 2 1 2 1 2 S S S S S S S S S S S S S S S S S S S S S P:y S S S S S S S S -6.661 -6.661 12.567 -6.661 10.544 -6.661 -4.834 10.544 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -14.091 12.567 10.544 10.544 -5.593 -6.661 10.544 -6.661 10.544 -6.661 12.567 -6.661 12.567 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 31 41 88 29 31 30 113 41 37 29 30 39 42 1 40 1 42 88 99 40 37 62 38 39 48 48 47 97 53 100 H H C H H H Cu H H H H H H H H H H C C H H C H H H H H C H C 0.462 0.00 194 A 8.47 3.77 3.62 3.38 3.16 3.09 2.96 2.79 2.72 2.71 -2.63 -2.62 2.62 2.60 2.52 -2.48 2.47 2.44 2.42 2.37 -2.27 2.13 2.10 2.05 2.02 1.98 1.98 1.82 -1.76 1.68 -1.64 1.51 1.47 -1.44 1.43 1.43 1.40 -1.36 1.32 1.30 1.30 1.29 1.23 1.15 1.13 1.13 1.12 1.04 1.02 1.02 1.01 2 1 1 1 1 1 1 2 2 1 2 2 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 1 1 1 2 1 1 P:z 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 S S S S S S S S S S S S S S S -0.001 -6.661 -6.661 -6.661 -6.661 -5.593 -7.381 10.544 10.544 -6.661 12.567 12.567 -6.661 -6.661 10.544 12.567 -6.661 -6.661 -6.661 10.544 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 10.544 12.567 10.544 10.544 12.567 10.544 10.544 -6.661 12.567 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 0.00 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 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 113 54 49 12 19 87 57 49 54 16 109 111 8 14 12 72 1 48 9 19 74 20 46 51 6 43 44 8 73 16 71 9 6 112 43 44 17 110 14 1 46 51 48 18 11 50 45 2 20 13 52 Cu H H H H C N H H H C C H H H C H H H H C H H H H H H H C H C H H C H H H C H H H H H H H H H H H H H 0.630 0.00 195 A 7.09 6.82 6.78 6.66 6.54 6.48 6.29 5.94 5.75 3.68 3.59 3.51 3.48 3.37 3.35 3.25 3.24 2.53 2.48 2.47 2.42 2.28 2.13 -2.01 1.99 -1.97 -1.94 -1.93 1.91 -1.79 -1.78 -1.57 -1.57 -1.53 1.50 -1.39 1.18 1.14 -1.06 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 -4.834 -6.661 10.544 10.544 12.567 10.544 12.567 12.567 12.567 -6.661 12.567 12.567 12.567 12.567 12.567 10.544 12.567 -6.661 10.544 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 26 25 24 22 3 23 21 28 27 7 24 23 5 26 22 25 21 28 27 113 15 3 7 79 5 78 83 82 10 76 77 73 85 84 15 86 16 10 68 H H H H H H H H H H H H H H H H H H H Cu H H H C H C C C H C C C C C H C H H C 0.728 0.00 196 A 17.11 16.11 15.01 12.78 11.32 6.27 6.19 5.90 4.76 4.10 4.04 -4.03 -3.80 -3.70 -3.18 -3.04 2.63 2.16 1.76 1.62 -1.60 1.60 1.19 1.17 -1.17 -1.08 1.06 -1.06 -1.01 1 1 1 1 1 2 2 2 2 2 1 2 2 2 2 2 2 1 1 1 2 2 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 P:x S P:x S P:z S S P:z P:x S P:z -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 12.567 12.567 12.567 12.567 12.567 10.544 -6.661 -5.593 -6.661 11.972 10.544 -5.593 -6.661 12.567 11.972 -5.593 12.567 11.972 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.67 0.00 0.00 34 33 35 32 36 33 34 35 32 36 38 91 93 92 90 94 38 37 92 31 92 37 93 30 96 93 94 88 90 H H H H H H H H H H H C C C C C H H C H C H C H C C C C C 0.790 0.00 197 A 6.31 5.75 5.74 4.24 3.45 3.45 2.50 2.49 2.33 2.33 2.28 2.15 2.15 1.77 1.75 1.74 1.73 1.70 -1.64 1.59 1.54 1.54 -1.53 -1.41 -1.41 1.40 1.38 -1.37 -1.37 1.37 1.36 1.34 1.26 1.21 1.20 1.18 1.14 1.10 1.10 -1.09 1.06 1.06 1.05 -1.03 1.02 1.01 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 2 2 2 2 1 1 2 2 1 3 1 1 1 1 2 2 1 2 2 2 2 1 2 2 1 S S S S S S P:y S S S S S S S S S P:y S S S S S S S S S S 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 -4.834 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -0.001 -6.661 12.567 -6.661 -6.661 10.544 12.567 12.567 12.567 -6.661 -6.661 12.567 12.567 -6.661 1.324 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -14.091 10.544 12.567 10.544 10.544 -6.661 12.567 10.544 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 3 28 27 113 25 26 62 9 46 3 16 28 27 51 43 49 113 4 112 30 44 4 71 85 84 5 54 86 73 10 113 12 47 15 7 46 9 87 49 110 25 26 6 59 16 19 H H H Cu H H C H H H H H H H H H Cu H C H H H C C C H H C C H Cu H H H H H H C H C H H H C H H 0.839 0.00 198 A 5.58 5.27 4.84 3.76 3.44 3.24 -3.10 2.98 2.87 2.65 2.57 2.42 2.35 2.34 2.28 2.21 2.19 2.11 -2.02 1.97 1.90 1.85 1.78 1.77 1.73 1.72 1.64 1.63 1.62 1.56 1.55 1.45 1.44 1.42 1.36 1.32 -1.27 1.26 1.24 1.24 -1.23 1.19 -1.19 -1.13 1.12 1.11 1.06 1.04 1.01 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 2 1 2 1 1 2 1 2 2 2 2 1 2 2 1 1 2 2 2 2 1 2 2 1 1 S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S P:x S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 10.544 10.544 10.544 -0.001 10.544 -6.661 10.544 -6.661 -5.593 10.544 -14.091 10.544 10.544 10.544 10.544 -6.661 12.567 10.544 -6.661 -6.661 12.567 10.544 12.567 12.567 -6.661 10.544 10.544 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 3 27 28 4 43 46 112 7 45 44 25 51 5 47 22 52 26 3 110 15 27 45 28 113 43 31 46 21 61 44 61 47 7 4 52 39 84 51 10 6 86 15 85 88 20 22 5 30 18 H H H H H H C H H H H H H H H H H H C H H H H Cu H H H H C H C H H H H H C H H H C H C C H H H H H 1.056 0.00 199 A 8.69 7.92 6.43 4.44 4.16 3.69 -3.64 3.46 3.37 2.90 2.73 2.73 2.52 2.38 2.28 2.04 1.79 -1.77 1.72 1.69 1.61 1.61 1.60 1.51 -1.50 -1.47 1.47 1.34 1.28 -1.25 1.25 1.22 1.19 1.19 1.16 1.16 1.13 -1.12 1.12 -1.11 1.10 1.07 -1.04 1.01 1 1 1 2 2 2 2 1 1 3 1 1 1 1 1 1 1 2 1 2 2 1 2 2 2 2 1 1 2 2 1 1 1 1 1 1 2 2 2 2 2 1 2 1 S S S S S S S S S S P:y S S S P:x S S S S S S S S S S P:z S S S S S P:z S S S S S S S S S S P:z S -6.661 -6.661 -6.661 10.544 10.544 10.544 12.567 -6.661 -6.661 1.324 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 12.567 -6.661 10.544 10.544 -6.661 10.544 10.544 12.567 11.972 -6.661 -6.661 10.544 12.567 -6.661 -5.593 -6.661 -6.661 -6.661 -14.091 10.544 12.567 10.544 12.567 10.544 -6.661 11.972 -6.661 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.67 1.00 1.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 39 47 40 39 47 40 112 22 38 113 62 10 5 45 61 16 14 97 51 22 45 46 5 10 73 97 8 24 38 59 35 62 54 4 1 112 14 106 4 71 16 17 106 31 H H H H H H C H H Cu C H H H C H H C H H H H H H C C H H H C H C H H H C H C H C H H C H 1.096 0.00 200 A 10.19 9.76 5.77 4.66 4.45 3.55 3.46 -2.61 2.39 2.30 2.22 2.21 2.16 2.10 -1.92 1.90 1.90 1.75 1.71 1.54 1.45 1.42 1.40 1.37 1.29 1.29 1.26 1.20 -1.14 1.08 1.01 1 1 3 1 1 1 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 1 2 2 1 1 1 1 2 1 1 P:y P:x S S S S S S S S S S S S S S S S P:x S S S S S P:z P:z P:y P:z S S S -5.593 -5.593 1.324 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -6.661 -6.661 -6.661 10.544 12.567 -6.661 10.544 10.544 -5.593 -14.091 10.544 -6.661 10.544 10.544 -11.559 -11.559 -5.593 -5.593 12.567 -6.661 -6.661 0.67 0.67 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 2.00 0.00 1.00 0.00 0.00 1.67 1.67 0.67 0.67 0.00 1.00 1.00 62 61 113 53 21 42 15 110 41 53 7 52 17 21 73 23 42 15 58 59 17 51 7 52 118 114 60 61 59 29 37 C C Cu H H H H C H H H H H H C H H H C C H H H H F F C C C H H 1.285 0.00 201 A 11.30 4.72 4.67 4.21 4.11 3.25 3.13 2.98 2.98 2.48 2.07 1.82 1.71 1.63 1.62 1.56 1.52 1.50 1.47 1.46 1.43 1.40 1.39 1.30 -1.28 1.25 1.23 1.19 1.17 1.13 1.09 -1.08 -1.06 -1.05 -1.04 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 2 2 1 1 1 2 2 2 2 P:x S S S S S P:y S S S S S P:y S S S S S S S S S S S S P:z S S S P:x S S S S S -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 12.567 -11.559 10.544 10.544 -6.661 -5.593 -6.661 12.567 12.567 12.567 12.567 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.67 0.00 0.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 61 39 38 22 24 37 62 41 30 23 34 21 113 35 3 11 9 39 52 6 33 38 22 27 97 114 24 30 17 58 28 77 71 88 96 C H H H H H C H H H H H Cu H H H H H H H H H H H C F H H H C H C C C C 1.319 0.00 202 A 6.75 6.71 5.02 3.40 3.30 -3.25 3.17 2.83 2.52 2.49 2.48 2.38 2.35 2.32 2.13 2.09 2.01 1.98 1.86 1.80 1.78 1.66 1.60 1.53 1.50 1.38 1.29 1.28 1.22 1.18 1.17 1.11 1.10 1.04 1.04 1.03 1.03 1.02 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 2 1 2 2 1 S P:z S S S S S S S S S S S S S S P:x S S S S S S S S P:y S S S S S S S S S S S S -6.661 -0.001 -6.661 -14.091 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 -5.593 -6.661 10.544 -6.661 -6.661 10.544 10.544 -14.091 10.544 -6.661 10.544 10.544 -14.091 1.00 0.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 2.00 0.00 1.00 0.00 0.00 2.00 4 113 10 62 21 71 41 37 23 40 31 7 11 5 15 10 61 9 39 11 22 8 44 21 5 62 2 7 47 24 15 39 61 37 38 23 41 71 H Cu H C H C H H H H H H H H H H C H H H H H H H H C H H H H H H C H H H H C 1.355 0.00 203 A 10.33 6.16 5.47 4.82 4.49 3.41 3.37 3.15 3.05 2.82 -2.76 -2.75 2.68 2.66 2.44 2.18 2.11 1.94 1.82 1.80 1.66 -1.56 1.38 1.31 1.30 1.25 1.22 1.16 1.12 1.09 1.08 1.06 -1.01 1 1 1 1 1 1 1 2 1 2 2 2 1 1 3 2 2 2 1 1 1 2 2 2 2 1 1 1 1 1 1 2 2 S S S S S S S S S S S S S S S P:z S P:y S S S S S S S S S S S S S S P:x -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 10.544 -6.661 10.544 12.567 12.567 -6.661 -6.661 1.324 -0.001 10.544 -0.001 -6.661 -6.661 -6.661 12.567 10.544 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 10.544 11.972 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 0.00 4 53 42 30 62 29 21 53 51 4 88 110 23 38 113 113 30 113 54 39 6 59 51 42 21 5 20 14 1 61 18 29 59 H H H H C H H H H H C C H H Cu Cu H Cu H H H C H H H H H H H C H H C 1.414 0.00 204 A 9.30 6.06 6.02 3.59 3.57 3.22 2.73 2.69 -2.57 2.56 2.47 2.16 1.97 1.95 -1.89 1.88 1.88 1.67 1.62 1.49 1.48 1.47 1.44 1.44 1.43 1.36 1.35 1.33 -1.27 1.27 -1.21 1.20 1.16 1.16 1.09 1.07 1.04 -1.01 -1.01 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 2 1 2 2 S P:x S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S S S S S S S S -6.661 -5.593 -6.661 -6.661 -4.834 -6.661 10.544 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -5.593 -6.661 12.567 -6.661 12.567 -6.661 10.544 10.544 -6.661 10.544 -6.661 12.567 12.567 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 24 61 22 23 113 9 24 37 71 27 3 38 10 29 79 30 11 15 41 9 16 49 21 22 39 4 62 19 59 48 77 7 11 4 44 3 34 88 73 H C H H Cu H H H C H H H H H C H H H H H H H H H H H C H C H C H H H H H H C C 1.516 0.00 205 A 5.47 5.46 3.63 2.80 2.67 2.65 2.26 2.03 1.99 1.97 1.89 1.79 1.67 1.60 1.59 1.58 1.53 1.48 -1.47 1.43 1.41 1.40 1.29 1.23 1.17 -1.11 1.03 -1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 2 1 2 2 S P:x S S S P:y S S S S S P:y P:x S P:y S P:z P:y S S S S S S P:y S P:y S S -6.661 -5.593 -6.661 -14.091 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -11.559 -6.661 -5.593 10.544 -0.001 -5.593 12.567 -6.661 -6.661 -6.661 -14.091 -6.661 -0.001 12.567 -5.593 12.567 10.544 1.00 0.67 1.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.67 1.00 0.67 0.00 0.00 0.67 0.00 1.00 1.00 1.00 2.00 1.00 0.00 0.00 0.67 0.00 0.00 38 61 4 61 35 62 37 12 40 47 39 102 116 52 96 38 113 61 110 53 32 34 62 54 113 96 101 112 32 H C H C H C H H H H H C F H C H Cu C C H H H C H Cu C C C H 1.563 0.00 206 A 10.48 5.38 5.23 4.66 4.22 3.96 3.79 3.26 3.01 2.91 1.94 1.78 1.77 1.74 1.73 1.71 -1.66 1.58 1.52 1.49 1.49 -1.47 1.39 1.38 1.38 -1.37 1.25 1.20 1.13 1.10 1.10 1.06 1.05 1.04 1.01 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 2 1 S S S S P:y S S S S P:x S S P:x S S S S S P:x S S P:z S S S S P:x S S P:x S S S S P:z -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 10.544 -5.593 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 12.567 -6.661 -5.593 -6.661 -6.661 11.972 10.544 -6.661 -6.661 12.567 -5.593 -6.661 10.544 -5.593 -6.661 10.544 -6.661 10.544 -5.593 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 0.67 1.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 0.67 1.00 0.00 1.00 0.00 0.67 23 25 28 21 62 38 23 26 25 61 15 52 78 20 28 39 78 35 63 12 6 82 38 32 46 73 66 16 20 64 27 26 7 21 61 H H H H C H H H H C H H C H H H C H C H H C H H H C C H H C H H H H C 1.656 0.00 207 A 8.07 6.89 6.02 5.99 4.59 4.11 3.59 3.36 2.56 2.32 2.05 1.73 1.68 1.62 1.61 1.60 1.55 1.29 -1.23 1.21 1.21 -1.18 -1.13 1.12 1.06 1.05 1.04 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 2 2 1 1 2 2 1 1 1 2 P:y S S S S P:x S S S S S P:y S S S S S S P:z S P:y S P:z S S P:z S -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 10.544 10.544 -5.593 -6.661 10.544 -6.661 -6.661 -4.834 10.544 11.972 -6.661 -5.593 12.567 11.972 -6.661 -6.661 -11.559 10.544 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 1.67 0.00 62 36 37 33 32 61 24 36 35 37 33 100 45 32 29 7 113 24 94 26 96 112 90 27 41 118 35 C H H H H C H H H H H C H H H H Cu H C H C C C H H F H 1.693 0.00 208 A 9.25 4.83 4.69 3.88 3.57 3.39 2.93 2.84 2.58 2.53 2.09 2.03 2.02 1.93 -1.93 1.92 -1.89 1.85 1.84 1.77 1.62 1.56 1.51 1.50 1.50 1.48 1.48 1.47 1.38 1.37 1.35 1.28 -1.26 -1.25 1.20 1.09 1.08 1.06 1.06 1.05 -1.04 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 1 2 P:z S S S S S S S S S S S P:z S P:z P:z P:z S S P:y S S S P:x S S S S S P:z S S S S P:z S S S S S P:z -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 10.544 11.972 -5.593 11.972 10.544 -6.661 -0.001 10.544 -6.661 -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -7.381 -6.661 -6.661 12.567 12.567 -5.593 10.544 10.544 10.544 10.544 -6.661 11.972 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 113 37 49 16 36 19 46 33 24 32 18 37 74 49 111 111 74 36 26 113 16 50 35 113 38 10 25 27 51 57 9 8 110 71 87 33 32 46 24 41 100 Cu H H H H H H H H H H H C H C C C H H Cu H H H Cu H H H H H N H H C C C H H H H H C 1.801 0.00 209 A 3.10 3.10 3.08 2.82 2.78 2.75 2.58 2.57 2.53 2.50 2.45 2.11 2.10 2.09 2.08 1.91 1.90 1.89 1.79 1.72 1.72 1.60 1.50 1.48 1.47 1.44 1.38 1.35 1.18 1.17 1.12 1.12 -1.10 1.09 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 P:y S P:y S P:y S P:y S P:y P:y S P:y S P:y S S S S P:z P:y S S P:y P:z P:y P:y P:y P:z S P:z S S P:x S S S -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -14.091 -6.661 -6.661 -6.661 -0.001 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 11.972 -6.661 10.544 10.544 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 2.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 99 43 97 51 92 42 98 24 91 93 6 100 26 95 61 38 27 45 113 96 13 54 103 96 94 105 90 102 4 100 25 12 110 10 26 24 C H C H C H C H C C H C H C C H H H Cu C H H C C C C C C H C H H C H H H 1.831 0.00 210 A 3.92 3.89 3.84 3.47 3.20 3.16 3.01 2.99 2.96 2.90 2.68 2.55 2.50 2.38 2.24 1.63 1.60 1.51 1.49 1.45 1.40 1.40 1.38 1.36 1.32 -1.31 1.24 1.20 1.11 1.10 -1.07 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 2 2 1 1 1 2 2 1 1 P:x P:x P:x S P:x P:x S S P:x P:x S P:x S S P:x P:z S P:x S S P:z S S P:x S S P:z P:z S P:z P:y P:x S -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 10.544 12.567 -5.593 -5.593 -14.091 -0.001 11.972 -5.593 -6.661 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.00 0.00 0.67 0.67 2.00 0.00 0.00 0.67 1.00 77 76 75 5 85 86 52 27 79 84 26 80 6 9 78 66 23 83 54 28 78 19 25 64 52 110 83 82 61 113 71 82 53 C C C H C C H H C C H C H H C C H C H H C H H C H C C C C Cu C C H 1.971 0.00 211 A 4.43 4.42 4.40 4.28 4.22 3.30 3.29 3.26 2.83 2.82 2.75 2.44 2.32 2.22 1.97 1.89 1.77 1.70 1.69 1.67 1.66 -1.62 1.50 1.44 1.25 1.21 -1.15 1.13 1.10 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 2 S P:y S S P:x S S P:x S S S S S S P:x P:y S S P:y S S P:x S S P:x S P:x S S S S S -6.661 -5.593 -14.091 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -11.559 -11.559 -6.661 -6.661 -5.593 -6.661 -6.661 11.972 -6.661 10.544 -5.593 -6.661 11.972 -6.661 10.544 -6.661 10.544 10.544 1.00 0.67 2.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.67 1.67 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 0.00 8 62 61 42 62 1 43 61 36 33 37 62 20 7 116 119 54 51 61 52 11 109 17 36 109 40 110 45 37 30 33 51 H C C H C H H C H H H C H H F F H H C H H C H H C H C H H H H H 2.004 0.00 212 A 5.93 5.80 4.75 -3.94 3.45 3.18 2.92 2.84 2.65 2.61 -2.54 2.54 2.52 2.01 -2.00 1.93 -1.89 1.89 1.87 1.78 -1.77 1.70 1.66 1.65 1.62 1.61 1.52 1.51 1.50 1.50 -1.44 1.44 1.37 1.31 1.18 1.12 1.09 1.07 1.05 1.05 1.01 1.00 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 2 2 1 1 1 2 1 1 2 1 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 S S S S S S S S P:z S P:y S S S -6.661 -6.661 -6.661 12.567 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 12.567 10.544 11.972 -6.661 -6.661 -5.593 12.567 -6.661 -6.661 -14.091 10.544 -6.661 -6.661 -6.661 10.544 -6.661 12.567 10.544 10.544 10.544 -6.661 -6.661 -5.593 10.544 -5.593 -6.661 10.544 -6.661 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 1.00 1.00 2.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.67 1.00 0.00 1.00 1 45 48 112 46 53 45 36 31 33 110 29 11 51 109 46 88 15 44 61 71 14 52 112 1 23 37 40 48 12 111 11 36 52 49 19 88 53 108 7 33 9 H H H C H H H H H H C H H H C H C H H C C H H C H H H H H H C H H H H H C H C H H H 2.030 0.00 213 A 5.96 3.34 3.02 2.84 2.71 2.51 1.91 1.88 1.88 1.86 1.68 1.66 1.61 1.61 1.56 1.50 1.48 1.46 1.41 1.34 1.33 1.31 1.25 -1.23 1.21 1.21 -1.15 1.11 1.11 1.09 1.06 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 2 1 1 S S S S S S S S S S P:y S S S S S S S S S S P:x S P:x S S P:x P:x S P:x S P:x S -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 -6.661 11.972 10.544 -6.661 11.972 -5.593 10.544 -5.593 10.544 -5.593 -6.661 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.67 0.00 0.67 1.00 44 47 35 62 32 40 27 12 38 17 62 8 46 28 26 18 33 49 4 54 32 82 24 112 35 25 108 65 44 86 47 84 10 H H H C H H H H H H C H H H H H H H H H H C H C H H C C H C H C H 2.140 0.00 214 A 7.06 4.03 3.78 3.55 2.96 2.74 2.63 2.29 2.15 -2.08 2.06 2.03 1.98 1.85 1.73 1.73 1.69 -1.68 1.66 1.65 1.64 1.56 1.54 1.50 1.49 -1.46 1.39 1.31 1.25 1.25 1.21 1.21 1.18 1.10 1.08 1.07 1.01 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 2 2 1 1 2 1 2 1 2 S S S S S S S S S S S P:x S S S S S S S S S S S P:x P:y S S S S S S P:x S S S P:y S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -5.593 -6.661 -6.661 10.544 -6.661 -14.091 12.567 -6.661 -6.661 10.544 -6.661 10.544 -5.593 -5.593 12.567 -6.661 -6.661 10.544 10.544 -6.661 -5.593 -4.834 -14.091 10.544 -5.593 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 2.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67 0.67 0.00 1.00 1.00 0.00 0.00 1.00 0.67 1.00 2.00 0.00 0.67 0.00 14 27 28 54 6 7 26 22 25 72 14 63 35 12 27 9 62 109 33 21 28 11 54 64 101 71 17 32 12 11 4 68 113 109 26 102 21 H H H H H H H H H C H C H H H H C C H H H H H C C C H H H H H C Cu C H C H 2.190 0.00 215 A 6.13 4.50 3.32 3.25 3.01 2.73 -2.35 2.16 1.98 1.96 1.76 1.72 1.69 1.65 1.57 1.50 1.49 1.45 1.38 1.32 1.32 1.32 1.32 1.28 1.28 1.25 1.21 1.17 1.17 1.15 1.06 1.06 1.02 -1.02 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 S S S S S S S S S S S S P:x S P:y P:x P:y S P:y P:y P:x P:y S S P:x S P:y S P:x S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 10.544 -6.661 -6.661 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 10.544 -6.661 -6.661 10.544 12.567 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 2.00 0.67 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.00 1.00 1.00 0.00 0.00 19 43 49 11 27 26 74 19 49 13 40 61 70 74 92 66 91 28 90 93 68 94 38 17 69 23 89 22 64 27 30 8 26 73 H H H H H H C H H H H C C C C C C H C C C C H H C H C H C H H H H C 2.249 0.00 216 A 7.53 3.87 3.53 3.24 2.76 2.69 -2.66 2.46 2.38 2.35 2.29 2.14 2.13 2.10 2.09 2.04 1.94 1.87 1.84 1.72 1.61 1.59 1.37 1.36 1.32 1.32 1.29 1.26 1.25 1.23 1.20 1.18 1.13 1.13 1.13 1.11 1.11 1.05 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 S S S S S P:y S P:y S S P:y P:y S S P:y P:y S S S S S P:y S S S S S S P:y S P:y S P:y S S S S P:y -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 12.567 -5.593 10.544 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -4.834 10.544 10.544 -5.593 -6.661 -5.593 -6.661 -5.593 -14.091 10.544 -6.661 10.544 -5.593 1.00 1.00 1.00 1.00 1.00 0.67 0.00 0.67 0.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.67 1.00 0.67 2.00 0.00 1.00 0.00 0.67 20 48 32 35 8 101 74 103 20 5 105 104 44 30 106 102 39 37 19 25 10 93 21 28 42 113 32 35 89 33 92 34 91 74 48 24 19 94 H H H H H C C C H H C C H H C C H H H H H C H H H Cu H H C H C H C C H H H C 2.298 0.00 217 A 8.87 5.39 2.76 2.19 2.17 2.02 1.96 1.96 1.94 1.94 1.87 1.86 -1.83 -1.82 1.78 1.59 1.57 1.48 1.46 1.43 1.42 1.33 1.29 1.27 1.24 1.22 1.21 1.19 1.17 1.16 1.14 1.10 1.04 1.03 1.03 1.02 1.00 1.00 1 1 1 1 2 1 2 1 1 1 1 1 2 2 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 S P:y S S S S P:y S P:x P:y P:y P:y P:x S S P:y P:x P:y S S P:x P:y S P:y P:x P:y S S P:x S P:x -6.661 -6.661 -5.593 -6.661 10.544 -6.661 10.544 -6.661 -5.593 -6.661 -6.661 -6.661 12.567 11.972 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 1.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 0.00 0.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 20 17 62 7 17 8 20 6 74 25 14 52 72 74 12 85 101 89 93 81 42 72 94 83 92 28 32 86 91 24 102 84 90 34 21 65 16 63 H H C H H H H H C H H H C C H C C C C C H C C C C H H C C H C C C H H C H C 2.337 0.00 218 A 7.66 5.83 3.97 3.78 3.75 2.92 2.48 2.33 2.32 2.02 2.02 1.87 -1.82 1.76 1.68 1.64 1.61 1.58 -1.47 1.34 -1.32 1.27 1.21 1.16 1.14 1.14 -1.12 1.08 1.07 1.04 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 1 2 1 1 1 2 2 1 2 2 S S S S S S S S S S S S S P:x S S P:x S S S S S S P:x S P:x P:x 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 12.567 -5.593 -6.661 10.544 -5.593 10.544 12.567 -6.661 12.567 -6.661 10.544 -5.593 -6.661 -5.593 11.972 10.544 -5.593 -0.001 12.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 0.67 0.00 0.00 0.67 0.00 0.00 4 48 11 17 45 46 40 3 14 25 5 20 112 111 7 46 70 45 73 24 71 54 17 62 22 109 111 11 81 113 59 H H H H H H H H H H H H C C H H C H C H C H H C H C C H C Cu C