AMS 2021.101 r94406 2021-05-14 2024-03-12T12:36:28.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 629.226590 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 1694.06016206 4909.43669782 Tetrahydrofuran 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 C -1.64555704370203 5.09443222018316 7.14862003622661 adf.R=2.00 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 H -1.40884795419804 5.92605351421061 3.86582845642708 adf.R=1.30 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 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 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 0.2337911534267 5.25934545972152 5.07655688447349 adf.R=2.00 C 0.6194315478074101 4.83746085808702 6.36664997973825 adf.R=2.00 H -2.38894426263543 4.98653787200185 7.94002206183802 adf.R=1.30 C -0.32115463127972 4.75075750413215 7.41509487737408 adf.R=2.00 C -2.06367962488884 5.50427666670044 5.87414977743553 adf.R=2.00 C -1.10322641829209 5.58666570788829 4.85641146994449 adf.R=2.00 H 5.115818378201793 -3.063223536982073 5.586375074611193 adf.R=1.30 H -3.108245756640972 5.752273111979213 5.68008700530888 adf.R=1.30 End BondOrders 1 51 1.0 2 51 1.0 3 4 1.5 3 73 1.0 4 5 1.5 4 9 1.0 5 6 1.5 5 15 1.0 6 7 1.5 6 11 1.0 7 19 1.0 8 3 1.0 8 7 1.0 8 49 1.0 9 10 1.0 9 13 1.0 9 14 1.0 11 16 1.0 11 17 1.0 11 18 1.0 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 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 48 51 1.0 48 52 1.0 48 53 1.0 50 54 1.0 50 55 1.0 50 56 1.0 51 66 1.0 53 63 1.0 53 64 1.0 53 65 1.0 55 60 1.0 55 61 1.0 55 62 1.0 56 57 1.0 56 58 1.0 56 59 1.0 67 49 3.0 67 68 1.0 68 69 1.0 68 70 1.0 68 71 1.0 72 48 1.0 72 73 1.5 73 75 1.5 74 12 1.0 75 12 1.5 75 50 1.0 76 12 1.5 76 77 1.5 77 35 1.0 77 72 1.5 78 26 1.0 79 76 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 629.226590 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5.34 5.23 4.36 4.22 3.22 3.16 -1.79 1.40 1.34 1.33 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S P:z P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00 53 51 49 50 57 59 58 56 54 52 55 55 4 6 C C C C C C C C C C C C H H -17.985 2.00 27 A 20.28 6.13 5.79 3.85 3.55 3.35 3.13 3.07 2.57 2.43 2.38 2.31 2.23 2.07 1.96 1.82 1.73 1.59 1.57 1.56 1.54 1.53 1.51 1.49 1.34 1.34 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 S S S S P:y S S P:x S S P:z P:x P:z P:z P:y P:z P:y S S S S P:x S S S S P:y -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -6.661 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 -14.091 -14.091 -11.559 -30.323 -30.323 -14.091 -14.091 -11.559 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 2.00 2.00 1.67 2.00 2.00 2.00 2.00 1.67 43 45 46 55 44 48 71 42 69 3 75 76 77 74 79 78 78 75 74 49 50 74 78 77 68 70 75 C C C C C C C C C H F F F F F F F F F C C F F F C C F -17.027 2.00 28 A 19.07 18.80 12.17 11.69 4.45 3.34 2.92 2.53 2.52 2.48 2.27 2.25 2.20 2.18 2.03 1.59 1.47 1.37 -1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S P:y S S S P:x S S S S S S S S S P:y -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 64 65 58 59 61 23 28 27 54 24 26 25 18 17 19 16 15 20 61 C C C C C H H H C H H H H H H H H H C -17.025 2.00 29 A 16.14 15.53 15.47 14.44 4.50 4.33 2.88 2.76 2.72 2.58 2.23 2.19 2.14 2.05 1.94 1.87 1.81 1.69 -1.17 -1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S S S P:y P:x S S S S S S S S S S S S P:y P:x -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 -6.661 11.972 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5.00 4.88 4.74 4.64 4.15 3.56 3.51 2.96 2.87 2.75 2.66 1.68 1.67 1.59 1.38 1.32 1.26 1.21 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 S S P:z S S S P:z S P:y P:y P:z S S S S P:z S S P:z S S S S -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -14.091 -14.091 -7.381 -6.661 -6.661 -6.661 -6.661 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 1.00 53 51 48 49 57 50 55 59 50 49 52 6 4 52 54 54 56 58 40 14 20 12 19 C C C C C C C C C C C H H C C C C C N H H H H -15.673 2.00 35 A 7.83 6.50 5.81 5.00 4.98 4.44 3.08 2.85 2.54 2.44 2.36 2.11 1.90 1.89 1.69 1.52 1.50 1.45 1.26 1.16 1.09 1.06 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 P:x S P:y S S S S S P:x S S P:x S S S P:y P:x P:y S P:y P:y S P:x P:x -7.381 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -5.593 -6.661 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2.75 2.60 2.50 2.24 1.92 1.82 1.79 1.79 1.74 1.72 1.67 1.65 1.62 1.62 1.49 1.34 1.31 1.23 1.15 1.15 1.15 1.13 1.11 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S S P:x P:x P:z P:z P:y P:y P:x P:z P:y S S P:y P:y P:x P:z P:y P:z S P:x P:y P:z P:x P:z P:x S S S -7.381 -14.091 -14.091 -14.091 -14.091 -7.381 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -5.593 -14.091 -14.091 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 1.00 2.00 2.00 2.00 2.00 1.00 0.67 1.67 1.67 0.67 0.67 1.67 1.67 0.67 2.00 2.00 0.67 1.67 0.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 2.00 2.00 40 48 55 69 71 39 44 75 77 45 42 79 78 46 50 49 51 76 46 74 50 49 37 42 44 68 70 53 72 68 70 51 N C C C C N C F F C C F F C C C C F C F C C H C C C C C C C C C -15.044 2.00 38 A 15.22 11.38 6.78 5.38 5.00 4.99 4.92 3.80 3.63 3.02 2.41 2.26 2.25 2.00 1.72 1.72 1.30 1.20 1.15 1.15 1.14 1.05 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:z P:z P:x 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 76 79 45 46 78 74 79 77 75 76 76 79 79 46 75 76 77 45 74 45 75 78 F F C C F F F F F F F F F C F F F C F C F F -14.987 2.00 39 A 18.05 13.83 11.02 8.70 7.71 7.70 6.86 3.17 3.01 2.68 2.46 2.28 1.53 1.35 1.07 1.01 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:x P:z P:z P:y P:z P:x P:z S S P:y P:z 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 -30.323 -11.559 11.972 -11.559 -5.593 -11.559 -5.593 -11.559 1.67 0.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 1.67 0.00 1.67 0.67 1.67 0.67 1.67 74 45 75 75 74 75 76 74 75 74 45 78 46 77 42 77 F C F F F F F F F F C F C F C F -14.968 2.00 40 A 20.46 13.66 12.55 8.97 7.08 6.27 6.04 3.21 3.02 2.46 2.05 1.52 1.20 1.10 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:z P:z P:y P:x P:z P:z S S P:z P:x P:z P:z P:x -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 11.972 -11.559 -5.593 -11.559 -5.593 1.67 0.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 1.67 0.67 1.67 0.67 78 46 77 77 77 79 78 77 78 46 74 45 75 46 F C F F F F F F F C F C F C -14.880 2.00 41 A 6.89 6.34 6.07 5.92 5.87 5.75 5.24 4.90 4.64 4.10 1.60 1.53 1.21 1.19 1.18 1.18 1.15 1.13 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 P:z P:z P:x P:y P:x P:z P:x P:z P:y P:y P:z S S P:y S S S P:x P:x P:z -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -14.091 -30.323 11.972 -14.091 -30.323 -14.091 11.972 -11.559 -11.559 1.67 1.67 1.67 0.67 1.67 1.67 0.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 2.00 2.00 2.00 0.00 1.67 1.67 78 74 79 46 76 75 45 77 76 79 79 43 79 46 61 76 60 45 77 76 F F F C F F C F F F F C F C C F C C F F -14.690 2.00 42 A 8.46 8.39 3.78 3.75 3.71 3.43 3.40 3.10 3.08 2.97 2.36 2.17 1.81 1.80 1.67 1.62 1.60 1.50 1.42 1.38 1.38 1.36 1.35 1.34 1.26 1.26 1.24 1.22 1.22 1.20 1.20 1.17 1.08 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:z P:x P:x S P:z S S P:z P:x P:x P:z P:x P:z S S S S P:x P:z S S S S S P:z P:x P:x P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -11.559 -11.559 -11.559 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -14.091 -6.661 -6.661 -11.559 -11.559 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.67 1.67 1.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 1.00 1.00 1.67 1.67 0.67 0.67 61 60 64 62 71 65 63 70 69 68 38 60 21 22 68 47 39 77 76 78 26 27 1 32 72 61 25 31 43 24 29 74 79 70 71 C C C C C C C C C C H C H H C C N F F F H H H H C C H H C H H F F C C -14.666 2.00 43 A 8.75 8.68 3.95 3.93 3.85 3.55 3.53 3.43 3.20 3.19 2.46 2.35 1.87 1.86 1.75 1.71 1.58 1.51 1.48 1.33 1.32 1.30 1.30 1.28 1.24 1.24 1.11 1.10 1.07 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:y P:y P:z S P:z S S P:y P:y P:z S S P:y S S S S S S P:x P:z P:z P:y P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -11.559 -11.559 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.67 1.67 0.67 52 54 57 59 55 56 58 48 49 50 37 52 7 5 53 40 49 14 20 51 10 15 12 19 9 16 59 54 75 79 55 C C C C C C C C C C H C H H C N C H H C H H H H H H C C F F C -13.758 2.00 44 A 5.78 3.58 3.49 3.42 3.41 3.31 3.20 3.08 3.00 2.88 2.53 2.26 2.08 1.86 1.66 1.65 1.64 1.61 1.61 1.59 1.59 1.57 1.57 1.56 1.55 1.54 1.53 1.34 1.30 1.25 1.20 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x S S P:z S P:z P:z S P:y P:x P:x P:y P:x P:z S P:y P:x S S S S P:z S S S P:z P:y P:z P:y S -7.381 -6.661 -6.661 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -18.911 -5.593 -14.091 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -18.911 1.00 1.00 1.00 0.67 2.00 2.00 0.67 2.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 1.00 2.00 2.00 0.67 2.00 1.00 2.00 0.67 0.67 0.67 0.67 2.00 39 8 36 69 72 47 68 71 47 72 3 40 70 43 69 60 70 53 48 61 43 6 51 39 49 55 4 42 53 42 51 50 40 N H H C C C C C C C H N C C C C C C C C C H C N C C H C C C C C N -13.635 2.00 45 A 5.94 3.92 3.44 3.37 3.11 3.05 2.93 2.86 2.81 2.74 2.72 2.56 2.07 1.97 1.83 1.77 1.70 1.64 1.59 1.55 1.55 1.50 1.49 1.47 1.38 1.36 1.32 1.30 1.30 1.30 1.26 1.19 1.15 1.12 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S S S P:x P:x P:z S P:z P:z P:y S P:y P:x P:x P:y S S P:y P:z P:x P:y S S P:y P:z P:y P:x P:z P:z P:z S P:y S -7.381 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -7.381 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -11.559 -5.593 -14.091 -14.091 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -14.091 -11.559 -14.091 1.00 0.67 1.00 1.00 2.00 2.00 0.67 1.00 0.67 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.67 0.67 2.00 2.00 0.67 0.67 1.67 1.67 0.67 0.67 1.67 2.00 1.67 2.00 40 48 6 4 53 51 44 39 49 55 53 51 42 44 50 69 46 45 8 36 43 50 78 52 72 47 54 47 74 79 72 68 75 71 76 42 N C H H C C C N C C C C C C C C C C H H C C F C C C C C F F C C F C F C -13.490 2.00 46 A 22.59 15.36 14.81 12.27 5.10 4.85 4.81 4.29 2.65 1.70 -1.67 1.11 -1.11 1 1 1 1 1 1 1 1 2 1 2 1 2 S P:x S P:x S S S S S P:x S D:x2-y2 P:x -14.091 -5.593 -18.911 -7.381 -14.091 -6.661 -6.661 -6.661 -4.834 -5.593 12.567 -5.278 15.778 2.00 0.67 2.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 0.00 2.00 0.00 66 67 41 41 67 34 35 33 73 66 66 73 41 C C N N C H H H Cu C C Cu N -13.458 2.00 47 A 8.58 8.47 4.94 4.94 4.46 3.38 3.03 2.74 2.62 2.61 2.01 2.00 1.71 1.65 1.55 1.51 1.51 1.46 1.46 1.45 1.22 1.20 1.17 1.17 1.17 1.17 1.16 1.15 1.14 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 S S S S P:z P:z P:x P:x S S S S P:y P:y S S S P:z S P:x P:z S P:y S S S P:x S S P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 2.00 1.00 1.00 0.67 1.00 1.00 0.67 60 61 70 68 69 71 47 72 22 21 65 63 63 64 62 47 64 70 72 60 68 54 62 52 25 31 61 26 1 65 C C C C C C C C H H C C C C C C C C C C C C C C H H C H H C -13.413 2.00 48 A 8.58 8.44 4.93 4.89 4.42 3.22 3.09 2.68 2.65 2.59 2.02 2.00 1.64 1.58 1.56 1.53 1.50 1.48 1.39 1.38 1.37 1.22 1.22 1.21 1.21 1.20 1.20 1.19 1.19 1.17 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z P:y P:y S S S S P:x S S P:y S S P:z P:x P:x P:y S P:z S S S P:y S S P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -6.661 -6.661 -5.593 -14.091 -6.661 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 2.00 1.00 1.00 0.67 2.00 1.00 0.67 54 52 49 50 48 55 53 51 7 5 56 58 59 51 59 52 57 53 50 57 56 54 15 49 60 10 20 58 61 14 58 C C C C C C C C H H C C C C C C C C C C C C H C C H H C C H C -12.769 2.00 49 A 11.41 10.60 9.41 6.88 3.21 3.17 3.16 2.64 2.53 2.02 1.89 1.80 1.69 1.49 1.35 1.29 1.29 1.08 1.06 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:z P:z P:y S P:x S P:y P:x P:y P:y P:x P:x -5.593 -5.593 -5.593 -5.593 -7.381 -11.559 -11.559 -11.559 -11.559 -7.381 -14.091 -7.381 -14.091 -11.559 -5.593 -5.593 -7.381 -11.559 -5.593 0.67 0.67 0.67 0.67 1.00 1.67 1.67 1.67 1.67 1.00 2.00 1.00 2.00 1.67 0.67 0.67 1.00 1.67 0.67 44 42 43 43 40 74 78 75 77 39 42 39 44 75 48 69 40 77 71 C C C C N F F F F N C N C F C C N F C -12.471 2.00 50 A 6.98 5.29 5.21 4.98 4.84 4.42 4.28 3.56 2.34 2.18 2.00 1.97 1.95 1.91 1.89 1.88 1.80 1.56 1.55 1.55 1.32 1.16 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:z P:x P:z P:x P:z P:y P:z P:z P:y P:z P:z P:x P:z P:z P:x P:y P:y P:x P:z -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 69 61 71 60 39 70 68 72 48 54 70 40 52 47 42 47 55 49 68 50 51 63 65 C C C C N C C C C C C N C C C C C C C C C C C -12.376 2.00 51 A 6.76 5.32 5.20 4.63 4.57 4.56 4.18 3.94 2.96 2.22 2.05 2.00 1.86 1.85 1.76 1.68 1.67 1.66 1.51 1.40 1.32 1.30 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:y P:z P:y P:z P:z P:z P:z P:x P:z P:x P:x P:y P:y P:z P:x P:z P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -11.559 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.67 48 54 55 49 50 52 40 51 69 53 71 50 70 68 60 61 53 49 39 72 58 44 78 C C C C C C N C C C C C C C C C C C N C C C F -12.271 2.00 52 A 14.77 13.60 5.25 4.68 3.75 3.18 3.12 2.85 2.74 2.67 2.64 1.69 1.55 1.41 1.38 1.21 1.09 1.04 1.04 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x S S S P:y P:y P:x S P:y D:x2-y2 S P:z P:y D:z2 P:z P:x -7.381 -5.593 -5.593 -7.381 -4.834 -6.661 -6.661 -5.593 -7.381 11.972 -18.911 -5.593 -5.278 -14.091 -7.381 -7.381 -5.278 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.00 2.00 0.67 2.00 2.00 1.00 1.00 2.00 0.67 0.67 41 67 66 40 73 35 34 66 39 66 41 55 73 66 41 41 73 67 71 N C C N Cu H H C N C N C Cu C N N Cu C C -12.051 2.00 53 A 7.95 5.95 4.46 4.12 3.22 3.02 2.80 2.00 1.78 1.77 1.72 1.71 1.49 1.28 1.17 1.15 1.13 1.12 1.08 1.08 1.08 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:x S S P:x P:z P:x P:z P:x P:y P:x P:z P:y P:z P:x P:y S P:x S P:z P:y -5.593 -6.661 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -18.911 -5.593 -18.911 -5.593 -11.559 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 1.67 71 38 55 41 37 3 67 72 60 61 47 43 43 51 52 47 66 53 39 68 41 54 76 C H C N H H C C C C C C C C C C C C N C N C F -11.930 2.00 54 A 7.98 6.31 5.41 4.53 2.83 2.43 2.10 1.90 1.74 1.67 1.60 1.48 1.41 1.40 1.30 1.16 1.12 1.12 1.07 1.06 1.06 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x S P:x P:y P:y P:y P:x P:z P:y S P:y P:z P:x P:y P:y P:x P:y S P:x S P:x -5.593 -6.661 -5.593 -6.661 -7.381 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -18.911 -11.559 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -14.091 -5.593 -18.911 -11.559 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 2.00 1.67 0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 2.00 1.67 55 37 71 38 40 39 52 69 39 51 53 40 79 54 42 49 40 60 44 55 48 39 76 C H C H N N C C N C C N F C C C N C C C C N F -11.709 2.00 55 A 22.17 17.49 12.86 8.84 6.31 5.99 5.10 4.36 3.40 2.50 2.40 1.12 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:y S P:z P:y P:z S S P:y P:x S P:x -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -6.661 -7.381 -5.593 10.544 -5.593 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.00 0.67 67 67 34 66 66 41 35 33 41 66 34 67 C C H C C N H H N C H C -11.703 2.00 56 A 18.61 17.78 13.34 9.30 8.02 5.67 3.38 3.17 2.61 1.64 1.61 1.26 1.03 1 1 1 1 1 1 1 1 1 2 2 1 1 P:y P:z S P:z S P:y P:x P:y P:z S S S P:x -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -7.381 -7.381 10.544 10.544 -18.911 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.00 0.00 2.00 0.67 67 67 33 66 35 66 41 41 41 35 33 41 67 C C H C H C N N N H H N C -11.592 2.00 57 A 13.57 13.00 9.04 8.68 7.22 7.14 4.94 4.51 2.98 1.82 1.52 1.46 1.30 1.27 1.13 1.09 1.08 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:x P:x P:z P:y P:z P:x S P:x P:z P:z P:y P:x P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -6.661 -5.593 -11.559 -11.559 -5.593 -7.381 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 0.67 1.67 1.67 0.67 1.00 0.67 75 77 78 76 74 79 78 74 74 78 3 43 79 75 67 40 48 F F F F F F F F F F H C F F C N C -11.556 2.00 58 A 38.29 17.75 11.50 10.45 5.37 2.67 2.16 1.57 1.44 1.06 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:x P:x P:x P:y P:z D:xz -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 0.00 76 75 74 74 75 74 76 76 79 45 F F F F F F F F F C -11.543 2.00 59 A 36.37 20.10 11.92 11.13 4.12 3.36 2.39 1.48 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:y P:x P:y P:z -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 79 77 78 78 77 79 79 76 F F F F F F F F -11.518 2.00 60 A 17.75 15.18 11.31 10.14 9.88 9.60 4.93 4.79 1.90 1.24 1.22 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:y P:z P:z P:y P:y P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 77 75 78 74 79 76 78 74 74 67 78 F F F F F F F F F C F -11.297 2.00 61 A 5.20 4.19 3.57 3.15 3.09 2.90 2.88 2.52 2.44 2.33 2.30 1.61 1.57 1.56 1.56 1.55 1.54 1.53 1.50 1.36 1.34 1.31 1.29 1.24 1.22 1.21 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 1 1 1 1 1 1 1 P:x P:y P:y S S P:y P:x P:x P:y P:y P:x P:x P:y S P:x S S S P:z P:z S P:z S P:y P:x P:x S P:x -11.559 -5.593 -11.559 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -11.559 -5.593 -11.559 -7.381 -6.661 -7.381 -6.661 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 1.67 0.67 1.67 1.00 1.00 0.67 1.00 0.67 0.67 1.67 0.67 1.67 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 2.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 79 52 79 6 4 54 40 60 57 76 61 76 39 8 41 36 53 51 53 54 55 51 12 59 62 48 19 50 F C F H H C N C C F C F N H N H C C C C C C H C C C H C -11.197 2.00 62 A 6.63 4.06 3.92 3.85 3.44 2.63 2.28 2.27 2.24 2.09 2.04 2.04 2.02 1.99 1.83 1.59 1.49 1.47 1.47 1.46 1.42 1.41 1.34 1.23 1.21 1.13 1.12 1.02 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S P:x P:x P:z P:y P:z S P:x P:x S P:z P:z S P:y P:x S S P:y P:y S S D:x2-y2 P:y P:x P:z S P:z P:y -11.559 -6.661 -7.381 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -11.559 -5.593 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41 79 77 75 78 76 43 74 41 3 43 61 75 42 78 74 52 66 13 44 54 56 77 57 N N N F F F F F C F N H C C F C F F C C H C C C F C -11.061 2.00 64 A 4.68 3.63 3.35 3.09 2.98 2.89 2.62 2.59 2.12 2.04 1.89 1.88 1.79 1.73 1.69 1.68 1.68 1.65 1.52 1.51 1.43 1.43 1.42 1.39 1.35 1.26 1.25 1.23 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:z P:x P:x P:x P:y P:z P:x P:z P:z S P:y P:z P:z P:x P:y S S P:y S P:y P:y P:y S P:y S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 47 61 68 60 64 62 72 63 53 60 65 54 59 36 65 72 70 70 49 32 27 56 8 52 63 57 25 51 31 C C C C C C C C C C C C C H C C C C C H H C H C C C H C H -11.019 2.00 65 A 5.54 4.00 3.65 3.34 3.33 3.25 2.81 2.62 2.36 2.22 2.14 2.07 1.90 1.75 1.72 1.64 1.60 1.53 1.52 1.51 1.47 1.44 1.43 1.36 1.36 1.35 1.31 1.30 1.15 1.11 1.06 1.03 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 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y P:y P:z P:y P:y P:z P:x P:y P:z S P:z P:x P:z P:z S S S P:x S S P:y P:x P:x P:x P:x P:x P:z P:y P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -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 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 53 49 54 56 52 51 59 57 58 61 47 50 52 6 51 68 64 50 10 15 12 60 4 19 65 72 63 58 50 62 70 59 72 56 C C C C C C C C C C C C C H C C C C H H H C H H C C C C C C C C C C -10.961 2.00 66 A 4.41 4.04 3.94 3.27 3.11 2.99 2.90 2.80 2.49 2.41 2.33 2.28 2.28 2.22 2.18 2.12 2.11 2.03 2.00 1.86 1.82 1.67 1.66 1.63 1.39 1.35 1.30 1.14 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:y S S S P:y P:x S P:z P:z S S P:x P:y P:z P:x S P:y P:z P:z S P:z S P:x S P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -7.381 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 62 60 65 58 63 2 3 28 64 57 30 52 59 23 18 43 76 54 56 13 43 61 64 17 63 11 61 4 39 59 C C C C C H H H C C H C C H H C F C C H C C C H C H C H N C -10.888 2.00 67 A 5.12 5.05 4.88 4.05 3.52 3.40 3.32 3.26 3.02 2.61 2.51 2.49 2.44 2.37 2.37 2.31 2.19 2.18 1.74 1.57 1.54 1.49 1.46 1.29 1.27 1.08 1.07 1.06 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:y S P:x P:x S P:y S P:y S P:z P:y P:y P:y S S P:y P:z S S P:x P:y P:z P:x P:y P:x P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 -6.661 -6.661 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 56 52 57 65 11 58 61 13 54 23 64 28 60 63 74 62 17 18 39 59 30 2 59 52 56 77 59 65 61 54 64 C C C C H C C H C H C H C C F C H H N C H H C C C F C C C C C -10.839 2.00 68 A 6.81 6.00 5.36 4.43 3.59 2.53 2.48 2.48 2.39 2.34 1.72 1.71 1.63 1.58 1.58 1.47 1.45 1.43 1.39 1.35 1.33 1.31 1.29 1.27 1.26 1.21 1.19 1.14 1.10 1.08 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:y P:z P:z P:y P:z P:x P:x S P:z P:x P:z P:x S S P:z P:z P:z P:x P:z P:x P:x P:x P:y P:z S P:z P:z P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 -6.661 -6.661 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 0.67 1.00 1.00 1.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 75 74 78 77 75 74 76 62 63 58 72 30 69 59 79 70 2 17 78 71 42 77 60 47 54 60 54 56 18 48 44 51 F F F F F F F C C C C H C C F C H H F C C F C C C C C C H C C C -10.807 2.00 69 A 11.17 6.56 5.63 4.65 4.59 4.49 3.68 3.60 3.51 3.06 3.01 2.58 2.15 1.95 1.83 1.75 1.56 1.47 1.39 1.36 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 P:y P:x S P:x P:x P:x P:y P:x P:x P:y P:y P:x P:y S P:z P:y P:x P:x P:y P:z S S -11.559 -11.559 -6.661 -11.559 -11.559 -5.593 -11.559 -7.381 -5.593 -11.559 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -11.559 -7.381 -5.593 -6.661 -6.661 1.67 1.67 1.00 1.67 1.67 0.67 1.67 1.00 0.67 1.67 1.67 0.67 0.67 1.00 0.67 0.67 1.67 1.67 1.00 0.67 1.00 1.00 76 76 3 75 74 71 79 39 43 77 78 69 43 38 72 55 79 78 40 47 8 36 F F H F F C F N C F F C C H C C F F N C H H -10.764 2.00 70 A 11.17 7.99 6.65 5.75 3.83 3.76 2.56 2.21 2.05 2.05 1.86 1.83 1.82 1.72 1.68 1.66 1.65 1.60 1.35 1.28 1.17 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:y P:y P:z S P:y P:y P:x P:y P:x P:x P:x P:x S S P:z P:x P:y P:z -11.559 -11.559 -11.559 -5.593 -7.381 -5.593 -5.593 -6.661 -11.559 -11.559 -5.593 -7.381 -11.559 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 1.67 1.67 1.67 0.67 1.00 0.67 0.67 1.00 1.67 1.67 0.67 1.00 1.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 79 79 76 55 40 48 51 37 77 78 71 39 76 44 40 69 6 4 53 58 53 50 F F F C N C C H F F C N F C N C H H C C C C -10.753 2.00 71 A 9.84 9.13 8.24 6.89 3.34 3.24 2.90 2.90 2.87 2.33 2.31 1.70 1.48 1.18 1.18 1.15 1.13 1.10 1.09 1.06 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:x P:z P:y P:z P:x P:z P:y P:z P:z P:z P:z P:x P:z P:x P:x P:x S S P:x P:z P:y P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 78 77 74 75 77 79 75 78 76 74 56 58 63 59 52 54 11 17 57 48 51 49 F F F F F F F F F F C C C C C C H H C C C C -10.664 2.00 72 A 5.26 5.09 4.18 3.72 2.85 2.82 2.73 2.63 2.53 2.18 2.05 2.04 2.03 1.90 1.89 1.87 1.85 1.75 1.74 1.67 1.62 1.62 1.61 1.51 1.50 1.33 1.28 1.25 1.24 1.23 1.23 1.22 1.16 1.15 1.14 1.13 1.11 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:y S S P:z P:z P:z S P:z S P:x P:z P:x P:z P:y P:z P:z P:z P:y P:z P:z P:x P:y P:z P:z P:x P:z P:z P:y P:y P:x P:z P:z S P:x S -11.559 -11.559 -11.559 -11.559 -5.593 -6.661 -6.661 -5.593 -5.593 -11.559 -6.661 -11.559 -6.661 -5.593 -11.559 -5.593 -11.559 -5.593 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1.67 1.67 0.67 1.67 1.67 1.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.67 1.67 0.67 0.67 0.67 1.00 1.00 1.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 77 74 58 75 77 78 56 13 57 65 17 62 28 11 52 79 78 57 63 64 18 30 74 23 59 64 60 2 63 61 54 76 58 54 59 56 F F C F F F C H C C H C H H C F F C C C H H F H C C C H C C C F C C C C -10.314 2.00 75 A 10.48 9.45 8.03 7.39 6.77 6.26 4.16 3.84 3.60 3.01 2.77 2.51 2.47 2.01 1.97 1.51 1.37 1.30 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:y P:x P:x P:y P:y P:x P:x P:x D:x2-y2 P:z P:z P:y P:y P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -7.381 -11.559 -11.559 -11.559 -11.559 -5.278 -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 2.00 1.67 1.67 1.67 0.67 0.67 1.67 74 75 78 77 79 76 40 39 76 74 79 75 73 75 77 78 42 44 77 F F F F F F N N F F F F Cu F F F C C F -10.266 2.00 76 A 4.49 3.88 3.66 3.54 3.49 3.28 3.13 2.73 2.61 2.53 2.38 2.28 2.15 2.11 2.06 1.97 1.95 1.84 1.74 1.63 1.63 1.63 1.55 1.54 1.36 1.23 1.21 1.19 1.15 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:x P:z P:y P:z P:y P:z P:z P:y P:y P:x P:x P:x P:y P:z P:x P:y P:z P:y P:x P:x S P:x S S S S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -6.661 -11.559 -6.661 -6.661 -6.661 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 1.67 0.67 0.67 1.67 1.67 0.67 1.67 1.67 0.67 1.00 1.67 1.00 1.00 1.00 1.00 0.67 60 62 63 52 54 57 61 56 68 58 65 79 76 49 50 76 70 64 74 78 59 77 75 59 32 79 19 16 29 27 48 C C C C C C C C C C C F F C C F C C F F C F F C H F H H H H C -10.155 2.00 77 A 6.40 6.09 5.43 5.25 4.59 4.02 3.88 3.25 2.97 2.50 2.10 1.96 1.95 1.94 1.83 1.59 1.58 1.57 1.49 1.43 1.31 1.30 1.29 1.16 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:z P:z P:x P:z S S P:x S P:z S P:y P:z P:z P:y S P:z S P:x P:x P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -11.559 -6.661 -6.661 -5.593 -6.661 -11.559 -6.661 -5.593 -7.381 -5.593 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.67 1.67 1.00 1.00 0.67 1.00 1.67 1.00 0.67 1.00 0.67 1.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 62 61 60 63 65 64 74 75 75 27 32 64 24 76 29 64 41 57 74 26 56 1 52 68 70 70 C C C C C C F F F H H C H F H C N C F H C H C C C C -10.065 2.00 78 A 9.05 6.76 6.45 6.05 4.79 4.00 3.65 3.42 3.37 3.14 2.54 1.95 1.78 1.73 1.72 1.60 1.58 1.56 1.55 1.53 1.52 1.50 1.36 1.24 1.15 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:x P:x P:z P:y P:z P:z P:z P:y P:x P:x S S S S P:x S P:z S P:z P:z P:y S S -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -11.559 -11.559 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -11.559 -6.661 -11.559 -5.593 -5.593 -6.661 -6.661 1.67 1.67 0.67 1.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 1.67 1.67 1.00 1.00 1.00 1.00 0.67 1.00 1.67 1.00 1.67 0.67 0.67 1.00 1.00 77 78 57 79 52 54 58 78 56 59 77 59 75 78 16 19 20 14 59 12 74 9 76 62 60 13 18 F F C F C C C F C C F C F F H H H H C H F H F C C H H -9.992 2.00 79 A 8.11 6.72 6.39 5.12 4.54 4.47 4.28 3.64 2.90 2.10 1.89 1.75 1.75 1.63 1.61 1.49 1.48 1.30 1.30 1.26 1.11 1.07 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 2 S P:y P:x P:x P:y P:x P:x P:y P:y P:z P:y P:x P:z P:z P:z P:y P:z P:y P:x S P:z P:x P:z S -6.661 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -14.091 -5.593 -5.593 -11.559 10.544 1.00 1.67 1.67 1.67 1.67 0.67 1.67 1.67 0.67 0.67 1.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 2.00 0.67 0.67 1.67 0.00 3 79 78 77 74 43 76 75 43 56 76 52 77 63 57 61 65 60 79 43 62 54 75 3 H F F F F C F F C C F C F C C C C C F C C C F H -9.955 2.00 80 A 24.12 22.46 14.57 11.20 3.11 2.48 1.73 1.70 1.28 1.12 1.10 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:y P:z P:z P:y P:x P:y P:z P:z P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67 75 76 74 74 77 79 78 78 76 76 75 63 62 F F F F F F F F F F F C C -9.917 2.00 81 A 17.96 17.66 10.72 9.00 3.21 2.69 2.42 2.22 2.19 1.89 1.81 1.57 1.57 1.56 1.35 1.21 1.16 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:x P:x P:z P:z P:x P:x P:y P:z P:x P:x S S P:z P:y -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -11.559 -6.661 -6.661 -5.593 -11.559 1.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 1.67 1.67 1.00 1.00 0.67 1.67 79 77 78 78 57 77 52 76 56 54 75 59 58 79 74 14 20 59 79 F F F F C F C F C C F C C F F H H C F -9.851 2.00 82 A 5.78 5.69 5.45 5.03 4.32 3.76 3.26 3.16 2.84 2.69 2.44 2.41 2.40 2.34 2.33 1.68 1.66 1.64 1.62 1.59 1.57 1.44 1.20 1.14 1.12 1.09 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 1 P:z P:z P:z P:z P:z P:x P:z P:z P:y P:z P:y P:z P:z P:z P:x S S P:y S S P:z P:x P:z S P:z P:z S S S -5.593 -7.381 -5.593 -7.381 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -6.661 -6.661 -5.593 -6.661 -6.661 -11.559 -5.593 -11.559 -6.661 -11.559 -11.559 -6.661 -6.661 -6.661 0.67 1.00 0.67 1.00 0.67 1.67 0.67 0.67 1.67 0.67 1.67 0.67 0.67 0.67 1.67 1.00 1.00 0.67 1.00 1.00 1.67 0.67 1.67 1.00 1.67 1.67 1.00 1.00 1.00 44 40 42 39 43 78 47 53 74 72 75 71 51 55 77 8 36 57 6 4 79 62 76 12 77 75 27 19 32 C N C N C F C C F C F C C C F H H C H H F C F H F F H H H -9.754 2.00 83 A 5.48 4.95 4.85 4.43 3.68 3.38 3.31 2.92 2.18 1.69 1.67 1.53 1.41 1.35 1.33 1.28 1.23 1.19 1.18 1.13 1.11 1.07 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 S P:y P:x P:x S P:y P:y P:x P:y P:y P:x P:x P:y D:xy P:x P:x P:x S P:x P:x S P:y P:y S -6.661 -11.559 -5.593 -11.559 -6.661 -5.593 -7.381 -7.381 -7.381 -11.559 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 1.00 1.67 0.67 1.67 1.00 0.67 1.00 1.00 1.00 1.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 38 76 71 79 37 55 39 40 41 79 44 65 42 73 63 72 70 25 43 68 31 69 43 32 H F C F H C N N N F C C C Cu C C C H C C H C C H -9.619 2.00 84 A 5.56 5.00 4.53 4.04 3.71 3.67 3.54 3.23 3.21 2.83 2.62 2.47 2.43 2.30 2.30 2.23 2.03 1.74 1.72 1.70 1.63 1.59 1.44 1.42 1.38 1.28 1.23 1.22 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z S P:z S S P:z S P:x S S P:x P:z P:z S P:x P:z P:z S S P:y P:y P:y S S S S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 47 72 53 57 51 8 71 36 6 55 4 62 12 27 64 64 40 19 65 59 39 32 26 58 56 59 25 10 15 14 C C C C C H C H H C H C H H C C N H C C N H H C C C H H H H -9.581 2.00 85 A 7.24 4.65 4.41 3.89 3.88 3.70 3.58 3.06 2.80 2.50 2.31 2.13 1.61 1.56 1.54 1.47 1.39 1.30 1.29 1.27 1.26 1.17 1.16 1.15 1.10 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 1 1 1 P:x P:x S S P:y S P:x S P:y S S P:y P:x P:x S S P:y P:y P:x P:z P:y S S P:x P:y P:x P:y -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 -5.593 -6.661 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -11.559 -5.593 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 0.67 1.00 1.00 0.67 0.67 1.67 0.67 0.67 1.00 1.00 0.67 0.67 1.67 0.67 63 65 37 31 55 38 71 25 56 29 24 58 70 44 15 10 50 47 79 65 72 16 9 68 51 78 53 C C H H C H C H C H H C C C H H C C F C C H H C C F C -9.531 2.00 86 A 7.49 7.22 6.90 6.36 5.50 4.64 4.60 3.63 3.43 3.28 3.14 3.10 2.83 2.18 2.13 2.05 1.97 1.46 1.29 1.25 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 P:y P:x P:y P:x S S S S P:z P:z P:z S S P:z P:z P:z P:z S S P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -7.381 -6.661 -6.661 -11.559 -11.559 -11.559 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.67 1.67 1.67 58 64 59 65 26 20 15 25 44 42 43 19 27 39 59 64 40 16 24 78 74 75 C C C C H H H H C C C H H N C C N H H F F F -9.531 2.00 87 A 11.60 8.60 7.66 7.55 6.70 5.00 4.22 4.19 3.41 2.19 1.86 1.78 1.74 1.64 1.40 1.37 1.10 1.02 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:x S S S S S S S P:y P:z P:z S P:z S P:z -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -7.381 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P:y P:y S S S P:y P:x P:y S S S S S P:y P:y S P:y P:x P:x P:y -7.381 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 41 66 57 59 37 14 20 67 63 53 33 12 34 19 6 51 55 29 71 64 62 50 N C C C H H H C C C H H H H H C C H C C C C -9.354 2.00 90 A 31.66 11.42 5.11 4.26 3.05 2.41 2.29 2.07 2.01 1.67 1.21 1.18 1.15 1.14 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:y P:y D:xz P:x S P:z P:y P:z -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.278 -7.381 -6.661 -5.593 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 2.00 1.00 1.00 0.67 0.67 0.67 41 66 67 35 34 65 63 60 73 41 24 61 59 42 N C C H H C C C Cu N H C C C -9.277 2.00 91 A 6.45 5.08 4.97 4.70 4.14 4.08 3.91 3.31 3.29 2.95 2.87 2.86 2.60 2.48 2.48 2.41 2.21 1.95 1.95 1.45 1.42 1.32 1.27 1.26 1.25 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x S P:x P:z S S S P:x P:z S P:y S S P:z P:y P:y S P:y P:z S P:y P:z S S -5.593 -5.593 -5.593 -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 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -6.661 0.67 0.67 0.67 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 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 63 72 65 24 64 47 29 36 8 62 65 26 56 25 1 71 57 59 31 58 40 20 65 44 14 9 C C C H C C H H H C C H C H H C C C H C N H C C H H -9.193 2.00 92 A 10.29 4.23 3.78 3.39 3.08 3.07 2.60 2.49 2.45 2.26 2.23 1.90 1.82 1.73 1.73 1.57 1.36 1.35 1.22 1.21 1.17 1.16 1.15 1.12 1.06 1.05 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y P:z P:x S P:y P:y P:x P:z P:x P:z P:y S P:x P:x P:x P:y S S S S D:x2-y2 P:z P:y P:y P:z P:y -7.381 -5.593 -6.661 -7.381 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -11.559 -5.593 -7.381 -6.661 -6.661 -6.661 -6.661 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 1.67 0.67 1.00 1.00 1.00 1.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 41 66 9 39 56 40 29 48 56 69 58 63 63 76 16 43 79 47 40 33 36 24 6 73 65 71 67 50 43 N C H N C N H C C C C C C F H C F C N H H H H Cu C C C C C -9.187 2.00 93 A 7.65 5.79 5.75 5.66 5.27 4.70 4.02 3.42 3.11 2.70 2.32 1.90 1.87 1.79 1.74 1.65 1.62 1.55 1.54 1.50 1.36 1.33 1.14 1.12 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y S P:z P:z S S P:y P:z P:z P:z P:z S P:y P:z P:y S S S P:z P:x S S S -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 51 16 56 4 53 58 6 9 58 55 41 42 72 14 57 43 59 10 8 15 47 58 24 20 36 C H C H C C H H C C N C C H C C C H H H C C H H H -9.063 2.00 94 A 4.26 4.03 3.54 3.33 3.29 2.82 2.79 2.77 2.69 2.13 1.86 1.82 1.79 1.74 1.66 1.64 1.62 1.57 1.56 1.52 1.49 1.43 1.34 1.33 1.32 1.27 1.27 1.25 1.21 1.20 1.18 1.12 1.10 1.10 1.07 1.04 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:x S P:z S P:y P:y P:y P:x P:x P:x P:y S P:x P:z P:y S P:z D:x2-y2 S P:y P:y S P:x P:y P:y P:y P:x P:x P:y P:x P:x P:x P:y -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -5.278 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 -11.559 -5.593 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 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 2.00 1.00 0.67 0.67 1.00 0.67 0.67 1.67 1.67 0.67 0.67 0.67 1.67 0.67 1.67 0.67 63 65 56 24 29 69 9 58 16 48 39 69 48 49 58 68 23 40 70 65 30 50 73 11 42 71 17 55 43 74 75 53 44 47 77 63 78 56 C C C H H C H C H C N C C C C C H N C C H C Cu H C C H C C F F C C C F C F C -8.820 2.00 95 A 4.38 3.86 3.55 3.41 2.90 2.81 2.66 2.59 2.57 2.49 2.46 2.40 2.36 2.30 2.26 2.19 2.17 2.01 1.99 1.97 1.84 1.82 1.79 1.71 1.67 1.61 1.47 1.34 1.23 1.21 1.19 1.15 1.14 1.13 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:y P:z P:x P:z P:y P:y P:y P:x S S S P:x P:x S S P:x P:y S S P:z P:y S P:z P:x P:y P:x P:y S S S P:y P:z P:x P:x S S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -4.834 -6.661 -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 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 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 71 59 55 64 72 70 47 51 32 13 18 50 56 27 19 53 68 12 2 62 39 28 57 58 63 49 65 11 73 17 69 54 40 57 30 23 C C C C C C C C H H H C C H H C C H H C N H C C C C C H Cu H C C N C H H -8.707 2.00 96 A 8.77 7.88 6.43 5.87 2.73 2.45 2.42 2.30 2.29 2.24 1.95 1.83 1.57 1.51 1.48 1.40 1.35 1.34 1.23 1.22 1.16 1.15 1.15 1.11 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 1 P:z P:z P:z P:z P:x P:y P:z P:z S P:x P:z S P:x D:xz S P:x D:yz P:x P:z S P:z S P:z S S P:x -7.381 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -11.559 -5.278 -6.661 -5.593 -5.278 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.67 2.00 1.00 0.67 2.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 39 40 42 44 40 49 65 64 27 70 61 24 78 73 9 51 73 47 59 19 56 7 70 20 21 50 N N C C N C C C H C C H F Cu H C Cu C C H C H C H H C -8.688 2.00 97 A 4.33 3.69 3.62 3.46 3.26 3.14 3.13 2.77 2.58 2.45 2.32 2.07 1.85 1.71 1.70 1.62 1.60 1.57 1.52 1.51 1.47 1.41 1.40 1.18 1.16 1.12 1.11 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z S P:x P:x P:z P:x P:z P:z P:z P:y P:x P:z S D:x2-y2 S P:x S P:z P:x S P:x P:z S P:z S P:y S -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.278 -6.661 -7.381 -6.661 -5.593 -11.559 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 1.00 1.00 1.00 0.67 1.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 62 55 40 32 68 53 60 51 39 63 64 57 49 42 28 73 12 40 29 61 77 2 44 44 27 65 14 50 11 C C N H C C C C N C C C C C H Cu H N H C F H C C H C H C H -8.635 2.00 98 A 5.32 5.27 4.64 3.45 3.03 2.92 2.86 2.82 2.81 2.59 2.41 2.31 2.31 2.25 1.84 1.83 1.28 1.27 1.19 1.15 1.12 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:z S P:y P:z P:y S S P:z S P:y D:x2-y2 P:y P:y P:z S P:y S P:x P:y -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.278 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -11.559 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.67 57 39 59 52 71 54 19 72 58 47 18 13 56 12 49 73 50 70 50 37 55 16 55 74 C N C C C C H C C C H H C H C Cu C C C H C H C F -8.500 2.00 99 A 5.30 3.91 3.88 2.92 2.56 2.09 1.94 1.70 1.65 1.53 1.38 1.37 1.33 1.28 1.25 1.22 1.18 1.18 1.18 1.15 1.13 1.11 1.09 1.05 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 D:x2-y2 P:x P:y P:z P:z P:z P:z P:z P:z P:x P:x P:x P:y P:y P:x P:x S P:y P:y P:x S P:y P:y P:z P:z S P:y -5.278 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -6.661 -11.559 -5.593 -11.559 -6.661 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 2.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 1.00 1.67 0.67 1.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 73 40 39 62 60 63 52 57 56 68 77 44 42 74 64 70 14 75 59 78 20 64 41 61 64 30 43 Cu N N C C C C C C C F C C F C C H F C F H C N C C H C -8.474 2.00 100 A 7.65 7.20 7.03 6.02 5.60 4.98 4.95 4.55 3.94 3.64 3.11 3.03 2.13 2.05 1.97 1.72 1.70 1.64 1.58 1.38 1.28 1.27 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 S S P:x S S P:x P:x P:z P:z P:y P:y P:y S P:z S S S P:y P:y P:y -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 56 58 57 11 17 52 18 13 59 54 41 59 62 63 65 30 66 23 2 28 64 60 61 C C C H H C H H C C N C C C C H C H H H C C C -8.359 2.00 101 A 8.96 7.96 7.48 6.10 5.98 4.80 4.24 3.79 3.75 3.20 3.10 3.04 2.76 2.49 2.31 2.00 1.20 1.19 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S P:y P:x S P:x P:y S S P:x P:z S P:y P:y P:z P:z P:x -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 65 64 23 61 28 62 57 30 56 63 11 2 52 64 13 60 68 41 63 58 C C H C H C C H C C H H C C H C C N C C -8.352 2.00 102 A 6.49 6.19 5.55 5.26 4.96 4.91 4.58 4.23 3.96 3.34 3.32 3.11 2.51 2.07 2.02 2.01 1.98 1.90 1.89 1.78 1.44 1.42 1.31 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:y P:x P:x S S P:x S P:y P:y P:x P:y S P:x P:x P:x P:y P:y P:x S P:y -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 -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 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 62 63 59 60 71 58 54 30 17 55 2 47 72 51 64 18 57 52 56 61 65 53 11 70 C C C C C C C H H C H C C C C H C C C C C C H C -8.206 2.00 103 A 5.04 4.81 4.39 4.11 3.88 3.76 3.75 3.59 3.24 3.20 3.11 3.10 2.90 2.71 2.68 2.64 2.64 2.49 2.45 2.45 2.27 2.25 2.24 2.14 2.09 2.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:x P:y P:x P:y P:y P:x P:x P:y P:y P:y S P:x S S S P:x S S S S P:y P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 57 62 59 56 55 64 52 63 71 54 58 60 65 61 11 51 17 2 30 53 28 13 18 23 47 72 58 C C C C C C C C C C C C C C H C H H H C H H H H C C C -8.091 2.00 104 A 4.86 4.79 4.68 4.63 4.53 4.21 4.19 4.01 2.66 2.13 2.12 2.08 2.08 2.05 1.98 1.98 1.97 1.75 1.71 1.67 1.66 1.60 1.50 1.49 1.46 1.44 1.28 1.24 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:x P:y P:x P:y P:z S S S S S S S S P:y P:x P:y P:x P:x P:y P:z P:x P:y P:z P:z P:z -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 21 22 5 7 60 52 61 54 43 26 1 25 31 10 20 15 14 58 65 56 63 62 57 42 64 59 70 44 68 H H H H C C C C C H H H H H H H H C C C C C C C C C C C C -7.937 2.00 105 A 8.74 6.92 5.21 4.21 3.47 3.46 3.13 3.01 3.00 2.58 2.43 2.23 2.18 2.03 1.92 1.92 1.82 1.70 1.54 1.45 1.24 1.12 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:x S S S P:x S P:x P:x P:x P:y P:x S P:x P:x S S P:x S S P:x S -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 22 61 21 60 25 5 26 65 38 68 71 64 52 47 31 70 72 1 10 63 7 37 62 14 H C H C H H H C H C C C C C H C C H H C H H C H -7.927 2.00 106 A 6.24 5.40 4.88 4.09 3.99 3.93 3.26 3.10 2.79 2.76 2.66 2.62 2.50 2.43 2.35 2.06 1.98 1.75 1.70 1.69 1.37 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:z S S P:y S P:z P:z P:z P:x S S P:z P:y S S P:z S P:z P:z -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -7.381 -6.661 -5.593 -5.593 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 52 7 54 56 5 21 58 15 58 48 54 60 20 10 57 59 14 1 40 31 50 49 C H C C H H C H C C C C H H C C H H N H C C -7.899 2.00 107 A 7.03 5.02 4.26 3.95 3.91 3.53 3.32 3.20 3.06 2.56 2.04 1.95 1.83 1.72 1.72 1.62 1.56 1.42 1.39 1.36 1.34 1.28 1.26 1.25 1.25 1.22 1.15 1.07 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z S P:x P:x S P:z P:z S S S P:z P:x S S P:z P:z S S S P:y S P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -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 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 60 61 69 65 63 62 68 70 22 61 65 25 50 64 21 32 36 52 64 28 8 54 72 27 31 26 63 29 47 71 48 C C C C C C C C H C C H C C H H H C C H H C C H H H C H C C C -7.881 2.00 108 A 6.94 5.62 5.24 5.09 3.19 3.05 3.01 2.68 2.63 2.52 2.42 2.23 2.09 2.04 1.99 1.85 1.82 1.60 1.55 1.43 1.31 1.25 1.23 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 S S P:y P:y P:y S S P:y S S P:y P:y P:y P:y S S P:y P:y P:y P:x S S S S P:x -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 7 5 54 52 49 37 21 55 15 20 58 51 50 53 14 10 59 56 57 60 22 1 31 9 61 H H C C C H H C H H C C C C H H C C C C H H H H C -7.737 2.00 109 A 4.38 4.27 3.77 3.75 3.46 3.39 3.21 3.19 2.89 2.61 2.47 2.04 1.73 1.72 1.68 1.68 1.52 1.47 1.46 1.39 1.36 1.34 1.12 1.10 1.08 1.08 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:x S P:z P:z S S S P:z S P:z S P:z S P:z S D:xz S -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 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.278 -6.661 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 2.00 1.00 49 50 44 42 39 40 70 68 52 54 48 60 12 61 69 19 6 4 52 9 55 16 53 32 58 27 73 8 C C C C N N C C C C C C H C C H H H C H C H C H C H Cu H -6.620 2.00 110 A 34.17 18.32 8.46 7.61 5.98 4.46 3.40 2.83 2.80 1 1 1 1 1 1 1 1 1 D:xz D:z2 P:z D:yz D:xy P:z P:z P:z P:z -5.278 -5.278 -5.593 -5.278 -5.278 -7.381 -5.593 -5.593 -7.381 2.00 2.00 0.67 2.00 2.00 1.00 0.67 0.67 1.00 73 73 43 73 73 39 44 66 40 Cu Cu C Cu Cu N C C N -6.466 2.00 111 A 15.74 12.72 9.57 9.38 7.36 3.11 2.84 2.46 2.45 2.34 2.25 2.07 2.01 1.94 1.84 1.79 1.46 1.40 1.24 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:x P:x P:y P:y D:xy D:yz P:x P:x P:x P:x P:y P:y P:y P:y P:y P:x P:z P:y P:z -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 2.00 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 73 48 55 69 71 73 73 50 51 49 53 68 47 66 72 70 69 48 41 55 Cu C C C C Cu Cu C C C C C C C C C C C N C -6.408 2.00 112 A 32.42 9.26 7.05 7.02 6.96 5.73 5.39 2.00 1.77 1.55 1.50 1.35 1.29 1.26 1.18 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:z2 D:yz P:y D:xz P:x P:y P:x P:y P:y P:x P:x P:x P:y P:x P:y S -5.278 -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 -4.834 2.00 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 1.00 73 73 69 73 48 71 55 68 70 50 49 51 47 53 72 73 Cu Cu C Cu C C C C C C C C C C C Cu -6.353 2.00 113 A 48.81 21.03 8.10 4.11 2.79 1.65 1.49 1.27 1.25 1.08 1 1 1 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z P:z D:z2 P:y P:y P:y P:y -5.278 -5.278 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 73 73 73 42 44 73 72 70 47 68 Cu Cu Cu C C Cu C C C C -6.263 2.00 114 A 18.64 18.51 14.49 13.84 5.51 1.66 1.50 1.46 1.31 1.25 1.17 1.15 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y D:yz P:z P:z P:y P:z P:x P:x P:x P:x -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 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 72 47 68 70 73 47 70 64 72 72 47 68 70 C C C C Cu C C C C C C C C -6.184 2.00 115 A 20.38 19.22 15.34 15.29 2.38 2.33 1.88 1.69 1.26 1.24 1.04 1.00 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:z D:xz D:yz P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 2.00 0.67 51 53 49 50 53 50 51 59 49 73 73 57 C C C C C C C C C Cu Cu C -6.132 2.00 116 A 41.60 22.53 3.34 3.17 2.51 2.12 1.66 1.55 1.48 1.27 1.18 1.01 1 1 1 1 1 2 1 1 2 1 1 1 D:xy D:z2 P:x P:x P:x S P:x P:y P:x P:y P:y P:x -5.278 -5.278 -5.593 -5.593 -7.381 -4.834 -5.593 -7.381 -0.001 -5.593 -5.593 -5.593 2.00 2.00 0.67 0.67 1.00 1.00 0.67 1.00 0.00 0.67 0.67 0.67 73 73 48 55 40 73 49 39 73 71 69 53 Cu Cu C C N Cu C N Cu C C C -6.001 2.00 117 A 34.50 9.63 7.53 7.16 6.40 5.50 5.50 2.24 2.21 2.02 1.62 1.06 1 1 1 1 1 2 1 1 1 1 1 1 D:xy D:xz D:yz D:z2 P:y S P:y P:y P:y P:x P:x P:y -5.278 -5.278 -5.278 -5.278 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 2.00 2.00 2.00 2.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 73 73 73 73 69 73 71 70 68 48 55 39 Cu Cu Cu Cu C Cu C C C C C N -5.494 2.00 118 A 21.96 17.07 16.69 8.17 6.08 4.53 2.11 1.58 1.58 1.55 1.31 1.16 1.04 1.04 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z P:z P:z D:xz D:z2 D:yz D:xy P:z P:x P:z P:x P:y P:y P:x -5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -5.278 -5.593 -5.593 -0.001 -7.381 -5.593 -7.381 -7.381 0.67 1.00 1.00 2.00 2.00 2.00 2.00 0.67 0.67 0.00 1.00 0.67 1.00 1.00 43 40 39 73 73 73 73 66 43 73 40 43 40 39 C N N Cu Cu Cu Cu C C Cu N C N N -4.790 2.00 119 A 38.18 7.40 5.13 5.01 4.21 3.27 2.50 2.29 2.24 2.23 2.18 2.16 1.89 1.84 1.75 1.47 1.27 1.11 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 D:x2-y2 P:y P:y P:x P:y P:x D:yz P:y S P:x D:xz P:x S P:y P:y P:x S D:x2-y2 -5.278 -7.381 -0.001 -7.381 -5.593 -5.593 -5.278 -5.593 -18.911 -5.593 -5.278 -5.593 -4.834 -5.593 -5.593 -5.593 -18.911 11.694 2.00 1.00 0.00 1.00 0.67 0.67 2.00 0.67 2.00 0.67 2.00 0.67 1.00 0.67 0.67 0.67 2.00 0.00 73 39 73 40 66 55 73 71 39 50 73 49 73 70 68 48 40 73 Cu N Cu N C C Cu C N C Cu C Cu C C C N Cu -2.981 0.00 120 A 18.71 18.68 17.10 15.97 2.69 2.63 1.59 1.45 1.25 1.25 1.15 1.06 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 D:xz P:x P:x P:x P:y -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.278 -5.593 -5.278 -5.593 -7.381 -7.381 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 2.00 0.67 1.00 1.00 0.67 44 42 39 40 45 46 73 44 73 42 40 39 44 C C N N C C Cu C Cu C N N C -1.610 0.00 121 A 27.73 17.32 11.45 4.93 4.89 3.35 2.02 2.00 1.76 1.70 1.58 -1.49 1.43 1.11 1 1 2 1 1 1 1 1 1 1 1 2 1 1 P:z P:z P:z S S P:z P:y P:y P:y P:y P:y P:z P:x P:y -5.593 -7.381 -0.001 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 -5.593 -7.381 0.67 1.00 0.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 1.00 66 41 73 34 35 43 68 70 66 72 47 66 66 41 C N Cu H H C C C C C C C C N -1.462 0.00 122 A 13.55 13.25 7.89 7.33 5.21 4.14 4.07 3.31 3.16 2.72 2.40 2.14 2.08 2.01 1.73 1.61 1.27 1.10 -1.09 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 P:y P:y P:x P:x P:y P:y P:y P:y P:y P:x P:y P:x P:x S P:x P:x P:z S P:y P:z P:x -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 -6.661 -5.593 -5.593 -5.593 -4.834 11.972 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.00 0.67 0.67 69 71 55 48 72 70 66 41 47 49 68 50 53 33 69 51 69 73 69 71 71 C C C C C C C N C C C C C H C C C Cu C C C -1.383 0.00 123 A 18.30 17.26 15.21 15.12 5.65 4.36 1.70 1.51 1.40 -1.30 1.19 1.14 -1.12 1.11 1.09 1.06 1.02 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z P:x P:y P:x P:z P:y P:x P:z P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 11.972 -5.593 -5.593 11.972 -5.593 -5.593 -5.593 10.843 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.00 0.67 0.67 0.00 0.67 0.67 0.67 0.00 68 47 72 70 66 41 70 47 68 68 47 72 70 72 68 70 36 C C C C C N C C C C C C C C C C H -1.281 0.00 124 A 18.45 18.39 18.33 17.01 3.06 2.01 1.92 1.42 -1.34 -1.33 1.25 1.09 1.07 1.03 1 1 1 1 1 1 1 1 2 2 1 1 1 1 P:x P:x P:x P:x P:z P:z 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 -5.593 -5.593 11.972 11.972 -5.593 -5.593 10.843 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.67 0.00 0.67 51 49 50 53 50 53 51 66 49 50 49 68 4 59 C C C C C C C C C C C C H C -1.260 0.00 125 A 30.34 21.47 7.80 7.19 4.64 4.33 2.32 2.00 1.57 1.55 -1.45 -1.34 -1.27 1.16 1.10 1.10 1.08 1.01 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 P:y P:y S S P:x P:x D:x2-y2 P:z P:x P:x P:y P:y S S S S P:z P:y -5.593 -7.381 -6.661 -4.834 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 11.972 15.778 10.544 -6.661 -18.911 -6.661 -7.381 -7.381 0.67 1.00 1.00 1.00 0.67 0.67 2.00 0.67 0.67 0.67 0.00 0.00 0.00 1.00 2.00 1.00 1.00 1.00 66 41 33 73 55 48 73 66 53 49 66 41 33 34 39 35 41 39 C N H Cu C C Cu C C C C N H H N H N N -1.160 0.00 126 A 12.84 12.46 11.07 9.89 5.54 3.49 3.48 3.47 3.27 2.92 2.79 2.72 2.68 2.41 1.40 1.34 1.17 -1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:y P:y P:y P:x P:x P:y P:y P:x P:y P:y P:x P:y P:z P:z 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 48 55 71 69 66 51 53 41 72 49 70 47 50 68 55 48 69 48 C C C C C C C N C C C C C C C C C C -0.344 0.00 127 A 26.36 10.68 10.33 6.48 5.94 3.71 3.12 2.98 2.60 2.30 -1.99 1.78 1.40 1.20 -1.09 -1.06 1.01 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:y P:z P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -0.001 -5.593 -7.381 -7.381 -7.381 11.972 -5.593 -5.593 10.843 11.972 11.972 -11.559 0.67 0.67 0.67 0.67 0.67 0.00 0.67 1.00 1.00 1.00 0.00 0.67 0.67 0.00 0.00 0.00 1.67 43 42 44 45 46 73 66 41 39 40 43 43 43 3 42 44 78 C C C C C Cu C N N N C C C H C C F -0.242 0.00 128 A 27.55 24.25 4.82 4.80 -4.18 2.22 2.20 -2.09 2.00 1.99 1.59 1.25 1.23 1.16 1.16 2 3 1 1 2 2 2 2 1 2 1 1 1 1 1 S S S S S S S S S P:y S S D:x2-y2 S P:y -4.834 1.324 -6.661 -6.661 12.567 10.544 10.544 18.492 -14.091 -0.001 -18.911 -18.911 -5.278 -14.091 -5.593 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 2.00 2.00 2.00 2.00 0.67 73 73 34 35 67 34 35 41 66 73 41 40 73 67 46 Cu Cu H H C H H N C Cu N N Cu C C 0.441 0.00 129 A 6.20 6.17 4.73 4.03 3.51 -3.49 3.30 -3.28 3.28 3.20 3.16 2.93 -2.49 2.48 2.45 2.44 2.32 2.31 2.30 -2.17 2.16 2.14 2.02 -1.98 1.95 1.81 1.77 1.72 1.71 1.68 1.50 1.50 1.47 1.46 1.45 1.41 1.40 1.38 1.37 1.37 1.30 1.27 1.25 1.18 1.14 -1.12 1.11 -1.08 1.07 -1.01 2 1 1 1 1 2 1 2 1 2 1 1 2 2 2 1 2 2 1 2 2 1 1 2 2 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 2 2 2 2 2 2 2 1 2 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 P:z S S S S P:z S S S S P:x S S S S S -0.001 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 12.567 -6.661 10.544 -6.661 -6.661 12.567 10.544 10.544 -6.661 10.544 10.544 -6.661 12.567 10.544 -6.661 -6.661 12.567 -4.834 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 -7.381 -6.661 10.544 -6.661 -6.661 -5.593 10.544 10.544 10.544 10.544 -0.001 12.567 10.544 12.567 -6.661 12.567 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 73 35 26 27 12 64 21 67 36 26 5 9 57 12 27 33 36 34 14 56 5 24 11 65 73 9 38 34 21 25 32 35 19 32 41 13 33 23 28 66 25 24 19 14 73 52 38 47 29 59 Cu H H H H C H C H H H H C H H H H H H C H H H C Cu H H H H H H H H H N H H H H C H H H H Cu C H C H C 0.472 0.00 130 A 10.02 -6.97 5.87 5.27 5.16 4.69 4.55 4.31 4.20 3.78 3.46 3.31 3.15 2.95 2.94 -2.71 2.66 2.61 2.58 2.57 2.14 2.10 2.09 1.96 1.94 -1.94 1.92 1.70 -1.56 1.55 -1.51 1.40 -1.39 1.39 1.38 1.38 -1.34 1.30 -1.21 1.16 1.12 1.06 1 2 1 1 1 2 1 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 1 1 1 2 1 1 2 2 2 1 2 1 2 2 2 2 2 2 1 1 S S S S S S S S S S S S S S S S S S S P:z S S S S P:y S S S S S S S S S S S S S S S S S -6.661 12.567 -6.661 -6.661 -6.661 10.544 -6.661 -4.834 -6.661 10.544 10.544 10.544 -6.661 -6.661 10.544 12.567 -6.661 -6.661 10.544 -0.001 -6.661 10.544 -6.661 -6.661 -5.593 12.567 -6.661 -14.091 12.567 10.544 12.567 -6.661 12.567 -6.661 10.544 10.544 12.567 10.544 12.567 10.544 -6.661 -6.661 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 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.67 0.00 1.00 2.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 34 67 35 8 33 35 1 73 38 34 1 8 7 22 33 62 16 32 38 73 19 7 36 17 46 58 31 67 63 16 72 29 59 20 31 19 71 32 54 22 2 3 H C H H H H H Cu H H H H H H H C H H H Cu H H H H C C H C C H C H C H H H C H C H H H 0.785 0.00 131 A 9.15 9.12 7.92 6.12 4.61 4.58 3.96 3.79 3.67 3.64 3.52 -3.40 -3.29 2.74 2.68 -2.28 -2.25 2.05 -1.88 1.84 1.71 1.66 1.61 1.28 1.11 1.09 1.07 1.06 1.05 1.03 1.03 1.02 1.02 1.01 1 1 1 2 1 1 1 1 2 2 2 2 2 2 2 2 2 1 2 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S S S S S S S -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 12.567 12.567 10.544 10.544 12.567 12.567 -6.661 12.567 -6.661 10.544 10.544 -5.593 -18.911 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 1.00 1.00 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 1.00 0.00 0.00 0.67 2.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 4 6 37 73 10 15 9 16 4 6 37 56 58 10 15 51 53 12 55 19 9 16 46 40 32 11 14 20 14 12 20 17 29 27 H H H Cu H H H H H H H C C H H C C H C H H H C N H H H H H H H H H H 0.855 0.00 132 A 5.56 4.79 4.77 4.63 4.60 4.30 4.18 3.78 -3.71 -3.60 3.00 2.93 2.81 2.76 2.61 2.53 2.36 2.35 -2.32 2.30 2.27 2.26 2.12 2.06 2.03 1.99 1.89 1.82 1.68 1.68 1.53 1.46 1.44 1.40 1.40 1.38 -1.38 1.28 1.21 1.21 -1.20 1.20 -1.18 -1.10 1.09 1.06 1.05 1.05 1.04 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 2 1 2 2 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 P:y 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 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 12.567 10.544 -6.661 -6.661 -6.661 -6.661 -0.001 10.544 10.544 10.544 10.544 -14.091 10.544 10.544 10.544 -6.661 10.544 10.544 12.567 -6.661 -6.661 -6.661 12.567 -6.661 12.567 12.567 -6.661 -6.661 -6.661 -5.593 -14.091 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 2.00 3 37 24 29 22 21 6 4 65 63 34 23 30 35 3 22 21 24 67 29 31 25 5 7 73 37 23 30 6 45 34 35 4 15 25 31 43 32 27 18 61 10 55 60 36 20 8 45 66 H H H H H H H H C C H H H H H H H H C H H H H H Cu H H H H C H H H H H H C H H H C H C C H H H C C 1.093 0.00 133 A 13.90 9.34 7.19 7.15 5.89 5.84 3.12 3.03 -2.60 2.25 2.23 2.22 2.11 2.08 1.62 -1.58 1.53 1.51 1.40 1.38 1.33 1.32 -1.32 1.26 1.23 1.13 1.09 1.07 1.06 1.01 -1.01 1 3 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 2 2 1 1 2 2 1 2 1 2 1 1 2 P:y S S P:x S S S S S P:y S S S S P:x S S S S S P:z P:z S S P:x S S S S S S -5.593 1.324 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 12.567 -5.593 -14.091 -6.661 -6.661 10.544 -11.559 12.567 10.544 10.544 10.544 10.544 -11.559 -5.593 12.567 10.544 -5.593 10.544 -6.661 10.544 -6.661 -6.661 12.567 0.67 0.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 0.67 2.00 1.00 1.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 1.67 0.67 0.00 0.00 0.67 0.00 1.00 0.00 1.00 1.00 0.00 46 73 38 45 8 36 25 31 43 44 43 34 35 38 79 67 8 36 25 31 78 46 71 3 42 34 37 35 21 22 65 C Cu H C H H H H C C C H H H F C H H H H F C C H C H H H H H C 1.208 0.00 134 A 5.98 5.71 5.40 4.75 -4.58 -4.55 -4.49 4.17 -4.01 3.82 3.65 3.52 3.50 3.46 3.25 3.19 3.08 3.00 2.96 2.95 2.94 2.74 2.70 2.50 2.39 2.28 2.19 2.05 2.03 2.00 1.90 1.85 1.84 1.80 1.75 1.60 1.60 1.58 1.51 1.48 1.46 1.40 1.28 1.25 1.21 1.21 1.19 1.18 -1.12 1.10 -1.09 1.05 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 2 2 1 2 2 2 2 2 2 2 1 2 1 2 2 1 2 1 2 2 2 2 1 1 1 1 2 1 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 12.567 12.567 12.567 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -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 10.544 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 -14.091 -6.661 -14.091 -14.091 12.567 -6.661 12.567 -14.091 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 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 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 1.00 2.00 2.00 0.00 1.00 0.00 2.00 25 31 10 15 63 56 65 29 58 24 9 36 11 16 25 31 30 10 8 17 23 4 15 36 6 29 8 24 4 9 16 11 1 6 26 23 30 20 17 14 1 26 20 14 56 32 65 63 62 19 59 58 H H H H C C C H C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C H C C C H C C 1.299 0.00 135 A 23.76 4.39 4.39 3.27 3.22 3.17 2.96 2.80 2.77 2.70 2.44 1.95 1.80 1.80 -1.71 1.59 1.54 1.53 1.47 -1.46 1.38 1.37 1.36 1.25 1.19 1.13 1.08 1.07 1.07 1.05 1.05 1.03 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 P:x S P:y S P:z S S P:x S S S S P:z S S S S P:y S S S P:z P:y P:x S S S P:x D:xy S S S -5.593 -6.661 -0.001 -6.661 -11.559 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -14.091 -11.559 -14.091 12.567 -4.834 -18.911 -11.559 -6.661 18.492 -14.091 -5.593 -11.559 -11.559 -6.661 -6.661 10.544 -5.593 33.273 10.544 10.544 -6.661 0.67 1.00 0.00 1.00 1.67 1.00 1.00 0.67 1.00 1.00 1.00 2.00 1.67 2.00 0.00 1.00 2.00 1.67 1.00 0.00 2.00 0.67 1.67 1.67 1.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 45 38 73 36 74 8 35 42 3 34 37 45 75 46 67 73 39 76 4 39 44 45 75 76 30 6 35 43 42 34 38 13 C H Cu H F H H C H H H C F C C Cu N F H N C C F F H H H C C H H H 1.438 0.00 136 A 13.71 9.45 6.19 4.85 4.42 3.17 2.89 2.66 2.53 2.50 2.41 2.12 2.09 2.06 -1.96 1.95 -1.94 1.63 -1.58 1.55 -1.45 1.37 1.35 1.31 1.22 -1.20 1.18 -1.12 1.12 1.10 1.09 1.09 1.03 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 S S P:y S S S P:x S S S S P:z S P:z S S S S S S S S S S S P:x S P:y S P:y P:x S S -6.661 -14.091 -5.593 -6.661 -6.661 10.544 -5.593 10.544 10.544 -6.661 -6.661 -11.559 -4.834 -11.559 12.567 -6.661 12.567 -14.091 12.567 -6.661 12.567 -6.661 10.544 -6.661 -6.661 11.972 -6.661 11.972 -6.661 -5.593 -5.593 -6.661 -6.661 1.00 2.00 0.67 1.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 1.67 1.00 1.67 0.00 1.00 0.00 2.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 0.67 1.00 1.00 3 46 46 17 11 3 45 17 11 38 37 78 73 77 58 33 56 45 67 5 43 35 38 24 7 43 34 43 27 43 46 14 32 H C C H H H C H H H H F Cu F C H C C C H C H H H H C H C H C C H H 1.583 0.00 137 A 20.06 4.45 4.30 3.85 3.67 3.03 2.86 2.68 -2.49 -2.09 2.05 1.90 1.85 1.84 -1.70 1.60 1.57 1.55 1.54 1.53 1.51 1.50 1.45 1.42 1.40 1.40 1.38 1.31 1.28 1.21 1.07 1.06 1.06 -1.03 2 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 P:z S S S S S S S S S S S P:z S S S S S S S S S S S S S S S P:z P:y S S P:z P:z -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 10.544 -6.661 -7.381 -6.661 12.567 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -7.381 -5.593 -6.661 -6.661 -5.593 11.972 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.00 73 9 15 25 10 12 6 32 56 65 9 31 41 35 58 13 15 36 7 29 10 6 34 24 25 3 8 2 40 46 4 28 66 57 Cu H H H H H H H C C H H N H C H H H H H H H H H H H H H N C H H C C 1.606 0.00 138 A 5.87 5.24 5.00 4.84 4.27 3.96 2.85 2.82 2.77 2.76 2.75 2.61 2.60 2.26 2.25 2.22 2.19 -2.16 2.14 2.11 1.99 1.94 1.86 1.85 -1.78 1.77 1.73 -1.71 1.70 1.52 1.45 1.35 1.29 -1.29 1.25 -1.22 1.20 1.07 -1.02 1.01 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 2 2 2 2 1 1 2 2 1 2 1 1 2 1 S S S S S S P:y P:y S S S S P:y S S S S P:z S P:x S S S P:z S P:x P:z S S S P:z P:z S S S P:z S S S P:z -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -0.001 -5.593 -6.661 -4.834 10.544 -6.661 -5.593 -6.661 -6.661 10.544 -6.661 11.972 -6.661 -5.593 10.544 10.544 -6.661 -5.593 12.567 -11.559 -0.001 12.567 10.544 10.544 -5.593 -5.593 10.544 12.567 -14.091 11.972 -6.661 -6.661 12.567 -5.593 1.00 1.00 1.00 1.00 1.00 2.00 0.00 0.67 1.00 1.00 0.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 0.67 0.00 1.67 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 2.00 0.00 1.00 1.00 0.00 0.67 3 19 27 16 37 45 73 46 30 73 3 12 45 5 31 16 4 59 32 45 19 27 23 59 63 76 73 43 37 30 45 64 12 58 43 64 18 9 55 46 H H H H H C Cu C H Cu H H C H H H H C H C H H H C C F Cu C H H C C H C C C H H C C 1.806 0.00 139 A 17.75 12.39 8.70 2.76 2.72 2.57 2.39 2.32 2.30 2.08 2.04 1.94 -1.92 1.91 1.86 1.72 1.50 1.35 1.26 -1.23 1.22 -1.16 -1.15 1.12 1.10 1.04 1.03 1.00 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 2 1 1 1 2 P:y P:x S P:x S P:x P:y P:x S S P:z S S S S S S P:y P:z S P:z P:x S S P:x S S S -5.593 -5.593 -6.661 -5.593 10.544 -11.559 -11.559 -11.559 -6.661 -14.091 -5.593 -6.661 12.567 -6.661 -4.834 -6.661 -6.661 -11.559 -5.593 35.727 -11.559 11.972 12.567 10.544 -7.381 -14.091 -6.661 10.544 0.67 0.67 1.00 0.67 0.00 1.67 1.67 1.67 1.00 2.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 1.67 0.67 0.00 1.67 0.00 0.00 0.00 1.00 2.00 1.00 0.00 46 45 38 46 38 76 79 79 37 45 46 8 71 24 73 29 32 76 45 79 78 71 65 24 40 71 36 29 C C H C H F F F H C C H C H Cu H H F C F F C C H N C H H 1.944 0.00 140 A 7.45 7.19 4.75 4.62 4.57 4.55 4.17 3.59 2.96 2.73 2.64 2.36 2.18 2.05 2.03 1.95 1.91 1.89 1.88 1.88 -1.85 1.78 -1.75 1.74 -1.73 1.72 1.71 -1.71 1.70 1.66 1.64 1.63 1.61 1.37 1.36 1.32 1.29 1.24 1.22 1.19 1.17 1.15 -1.06 1.05 -1.02 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 2 2 2 1 1 1 1 2 2 2 1 1 1 1 2 1 2 2 2 S S S S S S S S S S S S S S S S S S P:z S S P:x S S S P:x S S S P:y S S P:y S S S S S S S S S P:y S P:x -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -4.834 -6.661 -0.001 -6.661 12.567 -5.593 12.567 10.544 12.567 -5.593 10.544 12.567 10.544 -5.593 -6.661 -6.661 -5.593 10.544 10.544 10.544 -6.661 -14.091 -14.091 -6.661 10.544 -6.661 11.972 10.544 11.972 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 1.00 1.00 0.67 0.00 0.00 0.00 1.00 2.00 2.00 1.00 0.00 1.00 0.00 0.00 0.00 37 38 21 31 6 10 5 36 38 37 11 27 13 16 1 14 73 30 73 19 56 55 71 27 55 53 10 63 31 71 2 24 47 6 16 19 12 63 56 3 36 32 55 24 71 H H H H H H H H H H H H H H H H Cu H Cu H C C C H C C H C H C H H C H H H H C C H H H C H C 1.954 0.00 141 A 6.07 5.23 5.15 5.12 4.28 4.14 4.03 3.40 3.35 3.16 2.84 2.78 2.40 2.32 2.07 1.85 1.77 1.76 1.75 1.75 1.70 1.69 1.66 1.64 1.62 1.51 1.49 1.43 1.38 1.38 1.35 1.35 1.30 -1.26 -1.20 1.20 1.20 1.19 1.15 -1.13 -1.13 1.12 -1.11 1.10 -1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 1 1 2 1 1 1 1 1 2 2 2 2 2 1 2 1 2 2 1 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 P:z P:z S P:z P:z S S S S P:z P:x S S P:y S S P:y S P:y S S P:z S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 -5.593 -5.593 10.544 -5.593 -5.593 -6.661 -6.661 -6.661 10.544 -0.001 11.972 12.567 10.544 -5.593 10.544 -6.661 11.972 12.567 -5.593 12.567 -6.661 11.972 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.67 0.67 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 22 25 4 37 15 8 7 27 12 20 38 32 9 18 17 37 15 19 29 25 12 32 4 59 64 8 51 72 23 26 36 9 73 61 55 20 71 38 28 56 58 68 65 5 64 22 H H H H H H H H H H H H H H H H H H H H H H H C C H C C H H H H Cu C C H C H H C C C C H C H 2.099 0.00 142 A 10.73 7.05 5.32 4.59 4.51 4.41 3.65 3.49 3.42 3.27 -3.11 -3.04 3.04 3.04 -2.85 -2.80 2.72 -2.65 2.58 -2.56 2.50 2.10 1.87 1.86 1.85 1.84 1.76 1.74 1.68 1.67 1.67 1.61 1.46 1.40 1.39 -1.35 1.35 1.24 1.23 1.17 -1.12 1.05 1.05 -1.03 1.02 1.02 1.00 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 2 2 1 2 1 2 1 1 1 2 2 2 1 2 1 1 2 1 1 2 1 1 2 2 2 2 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S P:y S P:z S S S S S S P:y S S S S P:x P:x S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 12.567 12.567 -6.661 10.544 12.567 12.567 10.544 12.567 -6.661 11.972 -6.661 10.544 -6.661 -6.661 -14.091 10.544 10.544 10.544 -5.593 10.544 -5.593 -14.091 10.544 -6.661 -14.091 12.567 -6.661 -5.593 10.544 10.544 12.567 10.544 -5.593 11.972 -14.091 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 2.00 0.00 0.00 0.00 0.67 0.00 0.67 2.00 0.00 1.00 2.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 2.00 1.00 1.00 1 26 30 22 24 19 35 29 20 1 63 59 21 30 64 62 26 65 34 67 23 19 27 7 64 24 35 29 61 23 45 59 34 17 62 58 12 60 20 17 61 22 54 62 63 32 15 H H H H H H H H H H C C H H C C H C H C H H H H C H H H C H C C H H C C H C H H C H C C C H H 2.131 0.00 143 A 4.91 4.72 4.12 3.75 3.65 3.64 -3.14 3.13 3.11 3.02 2.97 2.87 2.84 2.81 2.47 2.31 -2.15 1.93 1.92 1.88 1.66 1.65 1.63 1.61 -1.54 1.53 1.50 1.47 1.45 1.35 1.35 1.28 1.27 1.17 1.15 1.12 1.09 1.08 -1.07 1.07 1.02 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 S S S S P:y S S P:y S P:y S S S P:y P:y P:y S S S P:y S S S P:x S S S S S S S S S P:y S S S S P:y S S -14.091 -6.661 -6.661 -6.661 -5.593 -6.661 12.567 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 12.567 -14.091 -14.091 -5.593 10.544 -6.661 10.544 -5.593 12.567 -14.091 -14.091 -6.661 -6.661 -14.091 -6.661 -6.661 -6.661 -5.593 10.544 -4.834 10.544 10.544 11.972 10.544 -6.661 2.00 1.00 1.00 1.00 0.67 1.00 0.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.00 2.00 2.00 0.67 0.00 1.00 0.00 0.67 0.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 1.00 45 5 3 14 71 7 57 47 32 72 12 21 20 70 68 69 59 57 46 60 12 29 14 64 62 42 62 34 19 59 23 13 18 52 32 73 5 21 52 20 27 C H H H C H C C H C H H H C C C C C C C H H H C C C C H H C H H H C H Cu H H C H H 2.251 0.00 144 A 5.66 5.03 4.98 4.71 4.55 4.14 3.61 3.52 3.32 3.17 3.08 2.94 2.89 2.72 2.08 2.01 1.95 1.79 1.73 1.61 1.32 1.13 1.12 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 P:x S P:x S P:x P:x S S P:x P:y P:x S S S P:y P:y P:y S P:y S P:y S P:y P:x -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 0.67 1.00 0.67 1.00 0.67 0.67 2.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 55 26 53 1 51 49 46 3 48 69 50 37 22 21 68 47 72 33 70 19 71 15 43 62 C H C H C C C H C C C H H H C C C H C H C H C C 2.288 0.00 145 A 7.23 7.04 7.00 5.97 5.83 4.97 4.36 4.11 3.78 3.67 3.61 3.47 2.71 2.63 2.47 2.35 2.30 -2.03 2.02 1.81 1.76 1.66 -1.54 -1.34 1.32 1.29 -1.27 -1.27 1.26 1.23 1.16 -1.16 1.13 1.12 1.11 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 1 2 1 1 1 1 S S S P:z S S S S S S S S P:z S S S S S S S S S S P:y S S P:y P:y S S S S S S S P:y S S -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 10.544 -6.661 -6.661 12.567 10.544 -6.661 10.544 10.544 12.567 11.972 10.544 10.544 11.972 11.972 -6.661 10.544 10.544 12.567 -6.661 10.544 -6.661 -5.593 -6.661 -6.661 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 1.00 14 17 20 46 11 5 6 4 9 36 7 8 45 17 11 23 16 56 14 30 9 20 58 59 4 6 56 58 24 16 8 57 26 36 22 59 31 25 H H H C H H H H H H H H C H H H H C H H H H C C H H C C H H H C H H H C H H 2.391 0.00 146 A 5.87 5.30 5.22 3.81 3.14 3.14 3.08 2.99 2.19 2.12 2.04 2.00 1.96 1.94 1.83 -1.79 1.78 1.76 1.75 1.67 1.65 1.64 1.62 1.59 1.45 -1.42 1.41 1.35 1.34 -1.30 1.29 -1.24 1.22 1.21 1.12 1.11 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 2 1 1 1 1 2 1 2 2 2 1 2 1 1 1 1 1 1 S P:y S S S S S P:x S S P:x P:x S P:y S S S S S P:x S P:x P:z P:x P:x S P:y S S S P:y P:z P:z P:x P:y P:y S S -6.661 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 1.324 12.567 -6.661 -6.661 -6.661 -5.593 10.544 -5.593 -5.593 -5.593 -5.593 12.567 -5.593 10.544 10.544 12.567 -5.593 11.972 -11.559 -11.559 -5.593 -5.593 -6.661 -14.091 1.00 0.67 2.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.00 0.00 1.00 1.00 1.00 0.67 0.00 0.67 0.67 0.67 0.67 0.00 0.67 0.00 0.00 0.00 0.67 0.00 1.67 1.67 0.67 0.67 1.00 2.00 26 45 45 46 23 1 38 48 16 19 46 51 37 71 73 64 9 30 12 55 38 53 63 49 50 71 70 26 23 62 72 63 75 76 47 68 33 71 H C C C H H H C H H C C H C Cu C H H H C H C C C C C C H H C C C F F C C H C 2.444 0.00 147 A 11.76 8.39 6.56 5.68 5.15 4.28 2.89 2.69 2.50 2.34 2.24 2.22 2.09 2.01 1.86 1.75 -1.60 1.58 1.39 1.38 1.37 1.29 1.25 -1.25 1.23 1.23 -1.23 -1.17 1.15 1.12 1.11 -1.10 -1.07 1.06 1.06 1.02 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 2 2 1 2 1 S S S S S P:x P:y P:y P:z S S S S P:y P:x S P:y P:y P:x P:y S P:x S P:x P:x P:x P:y S S P:y P:x P:z S P:z S P:y -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 10.544 -6.661 -6.661 -6.661 -5.593 -5.593 10.544 11.972 -5.593 -5.593 -5.593 10.544 -5.593 -14.091 11.972 -5.593 -5.593 11.972 12.567 -6.661 -5.593 -5.593 11.972 12.567 -5.593 10.544 -5.593 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.00 1.00 1.00 1.00 0.67 0.67 0.00 0.00 0.67 0.67 0.67 0.00 0.67 2.00 0.00 0.67 0.67 0.00 0.00 1.00 0.67 0.67 0.00 0.00 0.67 0.00 0.67 14 20 11 3 17 46 59 69 57 11 1 26 30 57 48 17 59 68 64 70 14 62 46 58 44 49 57 63 23 72 43 57 56 56 20 47 H H H H H C C C C H H H H C C H C C C C H C C C C C C C H C C C C C H C