AMS 2021.101 r94406 2021-05-14 2024-06-18T16:36:56.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 825.408322 AuxInfo=1/0/N:28,30,33,34,104,106,108,109,11,9,64,75,60,62,74,76,58,59,73,77,50,52,85,89,48,49,86,88,5,22,24,95,99,23,25,101,103,6,4,57,72,54,84,35,87,26,94,20,21,96,98,19,97,7,3;68,67,102;8/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(30,31,32,33)(34,35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49,50,51)(52,53)(54,55);;/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54-1,55-1;2.2,3.1;/rA:119nHHNC3C3C3NCuCHCHHHHHHHC3C3C3C3CC3CC3HCHCHHCCC3HHHHHHHHHHHHC3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC2CHHHC3C3C3C3C3C3HHHHHHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HCN2CCHCHCCHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s6;;s9;s9;s5;s11;s11;s11;s7;s19;s19;s20;s20;s21;s21;s22s24;s22;s23;s23;s23;s24;s25;s25;s25;s26;s28;s28;s28;s30;s30;s30;s33;s33;s33;s34;s34;s34;s35;s35;s48;s48;s49;s49;s50s52;s50;s52;s54;s57;s57;s58;s58;s59;s59;s12s60s62;s60;s62;;s67;s68;s68;s68;;s72;s73;s74;s75;s72s76;s73;s74;s75;s76;s77;;s72;s84;s85;s86;s87;s83s84s88;s85;s86;;s88;s87;s94;s95;s3s96;s97;s92s94s98;s95;s96;s8s67;s98;s1s2s101;s101;s101;s103;s103;s103;s109;s109;s109;s108;s108;s108;s106;s106;s106;s104;/rC:-.1858,4.1353,2.4702;.8666,3.0436,3.4104;1.8024,4.1352,6.4844;2.8759,4.7973,6.9024;4.1291,4.1788,7.0935;4.4876,2.8343,6.8803;3.6448,1.8966,6.4282;1.8337,2.2214,6.0441;2.7468,6.2764,7.1766;1.9753,6.4587,7.942;5.9106,2.4239,7.1772;7.6595,-11.2557,4.1914;2.4138,6.7982,6.2649;3.694,6.7164,7.5137;4.9272,4.8279,7.451;6.3984,2.0331,6.2696;5.9263,1.6062,7.9156;6.5005,3.2645,7.563;4.1062,.5718,6.2198;4.6456,.2119,4.9649;3.9597,-.3856,7.2463;5.0276,-1.1123,4.7578;4.7273,1.2443,3.8547;4.3557,-1.6988,6.9974;3.2943,.0003,8.5548;4.8957,-2.0851,5.7614;5.4683,-1.3985,3.8021;5.9753,1.1047,2.9755;4.7563,2.2389,4.3289;3.44,1.1844,3.0117;4.2132,-2.4548,7.771;3.3413,1.0986,8.6348;3.9881,-.5952,9.7859;1.8059,-.3899,8.504;5.3127,-3.4799,5.5217;6.035,1.9497,2.2718;5.9518,.1796,2.3779;6.8916,1.0944,3.5861;3.4254,1.9864,2.2574;2.5517,1.3012,3.6528;3.3649,.2115,2.4985;3.8927,-1.6923,9.8157;3.5303,-.1987,10.7059;5.0605,-.3456,9.7946;1.3197,.0554,7.6209;1.2764,-.0374,9.4027;1.6995,-1.4854,8.4362;5.9322,-4.2376,6.5319;5.1045,-4.0987,4.2756;6.3238,-5.5539,6.3078;6.1432,-3.7757,7.4982;5.5013,-5.4131,4.0489;4.5912,-3.5526,3.482;6.1179,-6.1682,5.0608;6.8333,-6.1031,7.102;5.295,-5.8748,3.0813;6.5384,-7.5637,4.8214;6.3631,-8.5474,5.8101;7.1254,-7.9387,3.6003;6.7637,-9.8644,5.5854;5.8843,-8.2818,6.7546;7.5243,-9.2563,3.3756;7.2944,-7.1839,2.8299;7.3462,-10.2248,4.3673;6.6116,-10.6158,6.363;7.9862,-9.5262,2.4237;-.9944,1.9493,5.3173;-2.3776,2.2339,5.0448;-2.7058,3.0742,5.6753;-3.0065,1.3542,5.2462;-2.4908,2.5225,3.99;-7.6963,6.7826,4.9104;-8.6418,6.6573,5.9431;-9.9877,6.9451,5.7167;-10.4154,7.3617,4.4532;-9.4851,7.4893,3.4181;-8.1387,7.2034,3.6442;-8.3223,6.3062,6.9261;-10.7084,6.834,6.5295;-11.469,7.5862,4.2759;-9.8083,7.8231,2.4299;-7.4157,7.3332,2.8367;-5.9721,5.4634,3.2631;-6.271,6.4785,5.1506;-5.6412,6.8575,6.3485;-4.2993,6.5693,6.5758;-3.5285,5.8856,5.6179;-4.1617,5.509,4.4194;-5.5025,5.8009,4.1891;-6.2022,7.419,7.0981;-3.83,6.9111,7.5001;-2.4136,5.1165,7.9572;-3.6048,4.9483,3.6671;-2.1151,5.5486,5.8671;-1.1747,5.5554,4.8258;.1487,5.1684,5.0285;.5478,4.7478,6.3171;-.373,4.7571,7.3903;-1.6847,5.1595,7.146;-1.4864,5.884,3.8329;1.1384,5.1578,3.8769;.134,1.7534,5.5365;.0438,4.248,8.759;.8233,4.0144,2.8981;2.1341,4.9552,4.3036;1.1963,6.5128,3.156;1.1446,4.279,8.803;-.3701,2.7751,8.9238;-.4986,5.1117,9.9055;-.246,6.1729,9.7551;-.0664,4.7819,10.8632;-1.5938,5.0307,9.9922;-1.4643,2.6708,8.8352;-.0585,2.3904,9.9079;.0962,2.1513,8.1488;1.9987,6.5085,2.4014;1.3909,7.3298,3.868;.2496,6.7334,2.6373;1.5512,3.9997,2.0715;/R:/0/N:68,28,30,33,34,104,106,108,109,11,9,67,64,75,60,62,74,76,58,59,73,77,50,52,85,89,48,49,86,88,5,22,24,95,99,23,25,101,103,6,4,57,72,54,84,35,87,26,94,20,21,96,98,19,97,8,102,7,3/E:(2,3,4,5,6,7,8,9)(10,11)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28,29,30)(32,33,34,35)(36,37,38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(50,51,52,53)(54,55)(58,59)/CRV:12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.2 VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 2716.46272073 7283.66312632 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 H 2.15178422570274 6.57732064197841 8.063124620329294 adf.R=1.30 C 6.05125506192304 2.59369111439027 7.22184935160199 adf.R=2.00 H 7.21363985289794 -11.28184898310788 4.09648414724979 adf.R=1.30 H 2.550539193977065 6.949030438098533 6.412781322632887 adf.R=1.30 H 3.803694579110385 6.831447720727575 7.604521077514431 adf.R=1.30 H 5.0303291174358 4.95207376113977 7.50667812477115 adf.R=1.30 H 6.549964758966731 2.222315433360096 6.33880419895465 adf.R=1.30 H 6.119848592079602 1.826224500174633 7.978612143819635 adf.R=1.30 H 6.637887683723187 3.427903513044882 7.577309392915783 adf.R=1.30 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=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 825.408322 AuxInfo=1/0/N:28,30,33,34,104,106,108,109,11,9,64,75,60,62,74,76,58,59,73,77,50,52,85,89,48,49,86,88,5,22,24,95,99,23,25,101,103,6,4,57,72,54,84,35,87,26,94,20,21,96,98,19,97,7,3;68,67,102;8/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(30,31,32,33)(34,35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49,50,51)(52,53)(54,55);;/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54-1,55-1;2.2,3.1;/rA:119nHHNC3C3C3NCuCHCHHHHHHHC3C3C3C3CC3CC3HCHCHHCCC3HHHHHHHHHHHHC3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC2CHHHC3C3C3C3C3C3HHHHHHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HCN2CCHCHCCHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s6;;s9;s9;s5;s11;s11;s11;s7;s19;s19;s20;s20;s21;s21;s22s24;s22;s23;s23;s23;s24;s25;s25;s25;s26;s28;s28;s28;s30;s30;s30;s33;s33;s33;s34;s34;s34;s35;s35;s48;s48;s49;s49;s50s52;s50;s52;s54;s57;s57;s58;s58;s59;s59;s12s60s62;s60;s62;;s67;s68;s68;s68;;s72;s73;s74;s75;s72s76;s73;s74;s75;s76;s77;;s72;s84;s85;s86;s87;s83s84s88;s85;s86;;s88;s87;s94;s95;s3s96;s97;s92s94s98;s95;s96;s8s67;s98;s1s2s101;s101;s101;s103;s103;s103;s109;s109;s109;s108;s108;s108;s106;s106;s106;s104;/rC:-.1858,4.1353,2.4702;.8666,3.0436,3.4104;1.8024,4.1352,6.4844;2.8759,4.7973,6.9024;4.1291,4.1788,7.0935;4.4876,2.8343,6.8803;3.6448,1.8966,6.4282;1.8337,2.2214,6.0441;2.7468,6.2764,7.1766;1.9753,6.4587,7.942;5.9106,2.4239,7.1772;7.6595,-11.2557,4.1914;2.4138,6.7982,6.2649;3.694,6.7164,7.5137;4.9272,4.8279,7.451;6.3984,2.0331,6.2696;5.9263,1.6062,7.9156;6.5005,3.2645,7.563;4.1062,.5718,6.2198;4.6456,.2119,4.9649;3.9597,-.3856,7.2463;5.0276,-1.1123,4.7578;4.7273,1.2443,3.8547;4.3557,-1.6988,6.9974;3.2943,.0003,8.5548;4.8957,-2.0851,5.7614;5.4683,-1.3985,3.8021;5.9753,1.1047,2.9755;4.7563,2.2389,4.3289;3.44,1.1844,3.0117;4.2132,-2.4548,7.771;3.3413,1.0986,8.6348;3.9881,-.5952,9.7859;1.8059,-.3899,8.504;5.3127,-3.4799,5.5217;6.035,1.9497,2.2718;5.9518,.1796,2.3779;6.8916,1.0944,3.5861;3.4254,1.9864,2.2574;2.5517,1.3012,3.6528;3.3649,.2115,2.4985;3.8927,-1.6923,9.8157;3.5303,-.1987,10.7059;5.0605,-.3456,9.7946;1.3197,.0554,7.6209;1.2764,-.0374,9.4027;1.6995,-1.4854,8.4362;5.9322,-4.2376,6.5319;5.1045,-4.0987,4.2756;6.3238,-5.5539,6.3078;6.1432,-3.7757,7.4982;5.5013,-5.4131,4.0489;4.5912,-3.5526,3.482;6.1179,-6.1682,5.0608;6.8333,-6.1031,7.102;5.295,-5.8748,3.0813;6.5384,-7.5637,4.8214;6.3631,-8.5474,5.8101;7.1254,-7.9387,3.6003;6.7637,-9.8644,5.5854;5.8843,-8.2818,6.7546;7.5243,-9.2563,3.3756;7.2944,-7.1839,2.8299;7.3462,-10.2248,4.3673;6.6116,-10.6158,6.363;7.9862,-9.5262,2.4237;-.9944,1.9493,5.3173;-2.3776,2.2339,5.0448;-2.7058,3.0742,5.6753;-3.0065,1.3542,5.2462;-2.4908,2.5225,3.99;-7.6963,6.7826,4.9104;-8.6418,6.6573,5.9431;-9.9877,6.9451,5.7167;-10.4154,7.3617,4.4532;-9.4851,7.4893,3.4181;-8.1387,7.2034,3.6442;-8.3223,6.3062,6.9261;-10.7084,6.834,6.5295;-11.469,7.5862,4.2759;-9.8083,7.8231,2.4299;-7.4157,7.3332,2.8367;-5.9721,5.4634,3.2631;-6.271,6.4785,5.1506;-5.6412,6.8575,6.3485;-4.2993,6.5693,6.5758;-3.5285,5.8856,5.6179;-4.1617,5.509,4.4194;-5.5025,5.8009,4.1891;-6.2022,7.419,7.0981;-3.83,6.9111,7.5001;-2.4136,5.1165,7.9572;-3.6048,4.9483,3.6671;-2.1151,5.5486,5.8671;-1.1747,5.5554,4.8258;.1487,5.1684,5.0285;.5478,4.7478,6.3171;-.373,4.7571,7.3903;-1.6847,5.1595,7.146;-1.4864,5.884,3.8329;1.1384,5.1578,3.8769;.134,1.7534,5.5365;.0438,4.248,8.759;.8233,4.0144,2.8981;2.1341,4.9552,4.3036;1.1963,6.5128,3.156;1.1446,4.279,8.803;-.3701,2.7751,8.9238;-.4986,5.1117,9.9055;-.246,6.1729,9.7551;-.0664,4.7819,10.8632;-1.5938,5.0307,9.9922;-1.4643,2.6708,8.8352;-.0585,2.3904,9.9079;.0962,2.1513,8.1488;1.9987,6.5085,2.4014;1.3909,7.3298,3.868;.2496,6.7334,2.6373;1.5512,3.9997,2.0715;/R:/0/N:68,28,30,33,34,104,106,108,109,11,9,67,64,75,60,62,74,76,58,59,73,77,50,52,85,89,48,49,86,88,5,22,24,95,99,23,25,101,103,6,4,57,72,54,84,35,87,26,94,20,21,96,98,19,97,8,102,7,3/E:(2,3,4,5,6,7,8,9)(10,11)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28,29,30)(32,33,34,35)(36,37,38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(50,51,52,53)(54,55)(58,59)/CRV:12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.2 8233.20254300 69.74835900 8410.61095214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 H H N C C C N Cu C H C H H H H H H H C C C C C C C C H C H C H H C C C H H H H H H H H H H H H C C C H C H C H H C C C C H C H C H H C C H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H -0.07855464 -0.09070966 -0.33119006 0.10694715 -0.03602709 0.10493000 -0.34667197 0.75221007 0.21072952 -0.06427140 0.20977491 -0.05208661 -0.06378077 -0.05905898 -0.08031401 -0.06520972 -0.06552963 -0.05905767 0.05166183 0.00155400 0.00154685 0.03504454 0.11566492 0.03622240 0.11439643 -0.01506376 -0.06792331 0.21351501 -0.08799246 0.20926391 -0.06633965 -0.08953105 0.21301332 0.20867155 -0.00007738 -0.06910923 -0.07261508 -0.07423980 -0.07104012 -0.10358766 -0.07810229 -0.07339543 -0.06975154 -0.07465222 -0.10011616 -0.07184574 -0.07783152 0.04806737 0.04794829 0.04985260 -0.05763905 0.04986513 -0.05737886 -0.00539558 -0.05634997 -0.05633707 -0.00063001 0.04891358 0.04890881 0.05514242 -0.05645497 0.05512636 -0.05644743 0.05237104 -0.05134247 -0.05136031 0.12137610 0.25706402 -0.04905950 -0.01462199 -0.02046052 -0.00092573 0.04886949 0.05540488 0.05275508 0.05535919 0.04895773 -0.05648764 -0.05107927 -0.05178410 -0.05109497 -0.05636418 -0.05611518 -0.00519470 0.05053429 0.04869816 0.00266006 0.05023672 0.05058285 -0.05582708 -0.05676562 -0.06567066 -0.05735912 -0.00791131 0.03841674 0.00223443 0.05723992 0.00196321 0.04183749 -0.06516968 0.11447946 -0.34450792 0.11630032 0.20903046 -0.08900188 0.21273838 -0.08676896 0.20947727 0.21288708 -0.07515857 -0.06916190 -0.07363023 -0.07897025 -0.07044812 -0.09612989 -0.06960508 -0.07510214 -0.07446882 -0.07058795 -0.06669830 -0.07672723 -0.31857924 0.11225291 -0.05153152 0.11323947 -0.33785111 0.48140923 0.18527705 -0.04298522 0.18820876 -0.02605024 -0.04223232 -0.04275778 -0.06379092 -0.04100661 -0.04261056 -0.04126069 0.06375320 -0.00022500 -0.00102006 0.01871504 0.10619461 0.01980744 0.10572251 -0.02929590 -0.04573615 0.17994536 -0.06832164 0.18990276 -0.04282227 -0.07171480 0.18092578 0.18851914 -0.01636279 -0.05403303 -0.06321637 -0.06699781 -0.04415331 -0.10856576 -0.06841052 -0.06265889 -0.05384535 -0.06572120 -0.10515820 -0.04647426 -0.07094139 0.03362841 0.03358590 0.03574904 -0.04118102 0.03541324 -0.03858380 -0.02056024 -0.03317497 -0.03373923 -0.01675463 0.03424487 0.03523313 0.01556273 -0.03501359 0.01194405 -0.03408114 0.03637706 -0.01606751 -0.01489850 0.22956916 0.22368226 -0.01574462 0.01873589 0.01453859 -0.01704392 0.03472163 0.01639948 0.03663746 0.01072804 0.03461470 -0.03517891 -0.01601629 -0.02547384 -0.01377373 -0.03451697 -0.03359875 -0.01993418 0.03634221 0.02943180 -0.01153524 0.03106464 0.03131805 -0.03229350 -0.04673857 -0.02690007 -0.01814311 -0.03365807 0.00916252 0.00343917 0.07903074 -0.00098298 0.01626710 -0.05253360 0.10713138 -0.44536100 0.10698197 0.18440370 -0.06970055 0.17900398 -0.06676009 0.18814429 0.17864366 -0.06970231 -0.05302654 -0.06521952 -0.06752685 -0.04807121 -0.08190877 -0.05182218 -0.06913592 -0.06961224 -0.04987957 -0.05527036 -0.07574203 -0.26477158 0.13350734 -0.30981050 0.13185592 -0.28359831 0.49929285 0.14773644 -0.04700548 0.14532631 0.04305339 -0.01514009 -0.00832634 0.06074563 -0.00933544 -0.04577282 -0.01070120 0.06444845 -0.01955714 0.00090098 -0.14547276 0.15463844 -0.13218755 0.15945243 -0.07131897 0.07821549 0.20323426 -0.05884054 0.16755823 0.11773045 -0.07330330 0.19985602 0.15210245 -0.05778234 -0.05569955 -0.05845050 -0.08482743 -0.04386103 -0.12116758 -0.05245616 -0.06066606 -0.05772979 -0.07617961 -0.10950799 -0.04770754 -0.06701424 -0.03809979 -0.10689958 -0.00947244 0.10716405 -0.18666952 0.06188150 -0.06731187 0.07634657 0.26240021 -0.18075095 -0.21518024 -0.20925624 -2.50114224 0.40500918 2.60732461 -0.13225958 -0.11476992 1.25840794 -1.06835564 0.16286488 0.19231277 0.01941041 0.04452770 0.01416769 -0.20249243 -0.10528476 -2.39414788 -0.02150481 2.10619597 -0.15676399 0.36761711 1.18212739 0.06011822 -0.84676050 -0.09803866 0.20689236 -0.04395622 -0.01317501 -0.06109775 -0.00840047 -0.07059437 -0.17115748 0.08605500 0.05738741 0.15364069 0.10018710 -0.06657218 -0.13650292 -0.01458493 0.09138055 -0.02930117 -0.17185736 0.03596055 0.15370855 -0.44667079 0.16499804 0.18604098 -0.06588704 0.19598042 -0.07482677 0.18424000 0.20415942 -0.08194874 -0.05618738 -0.06571323 -0.07667689 -0.04818443 -0.07853971 -0.04884077 -0.08132152 -0.07067574 -0.05112418 -587.553221 611.427958 -80.663341 -672.780571 -0.527166 -5.233226 -735.329565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 H H N C C C N Cu C H C H H H H H H H C C C C C C C C H C H C H H C C C H H H H H H H H H H H H C C C H C H C H H C C C C H C H C H H C C H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H 0.03418289 0.12512772 -0.67763226 0.15643949 -0.07177641 0.15158283 -0.71114441 0.44016132 -0.10504715 0.08773298 -0.10250890 0.04609601 0.09771893 0.03186437 0.06819553 0.09369316 0.09797013 0.03442680 0.15387758 -0.03363602 -0.02907108 -0.03494881 -0.34299906 -0.03214180 -0.35071905 -0.07076899 0.09597566 -0.07230354 0.20481804 -0.09190856 0.09161646 0.20719051 -0.06476573 -0.08308786 -0.10169907 0.04715402 0.03074921 0.05373471 0.04899769 0.13352388 0.03267554 0.03130950 0.04322688 0.05343537 0.11632756 0.04865811 0.03800831 -0.02864068 -0.02889593 -0.02536410 0.06562751 -0.02524459 0.06479038 -0.09833209 0.06614998 0.06589549 -0.09322515 -0.03931062 -0.03956535 -0.03326363 0.06962964 -0.03308875 0.06968719 -0.05142461 0.04677755 0.04677962 0.50497520 -0.15989636 0.17439720 0.10598736 0.11483705 -0.09373029 -0.03944538 -0.03287892 -0.05117871 -0.03293293 -0.03966810 0.06961877 0.04713187 0.04652930 0.04720272 0.06967542 0.06329893 -0.09945308 -0.02568702 -0.02398230 -0.11172973 -0.04015991 -0.02070564 0.06692150 0.06536402 0.09416191 0.07301384 -0.09650088 -0.03755433 -0.02760770 0.16337414 -0.03016546 -0.04926803 0.09215806 -0.35029892 -0.63547461 -0.33838606 -0.08693888 0.20239692 -0.06012482 0.19824486 -0.09528377 -0.06928270 0.05552052 0.04453060 0.03353936 0.02801096 0.04050981 0.15252069 0.03922969 0.05750245 0.03456295 0.04382409 -1.60808377 0.64989048 -0.19825976 0.679459 -2.08107610 1.54152582 -24.12551992 -15.52513548 8.37962550 17.60621158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -116.177904 -73.665692 -73.517541 -73.411310 -23.755789 -23.639445 -23.432930 -22.290926 -22.240818 -21.881428 -21.820109 -21.501605 -21.401767 -20.461240 -20.434488 -20.340007 -20.238044 -19.640286 -19.583762 -19.566992 -19.544472 -19.124706 -19.078289 -18.984009 -18.937325 -18.893632 -18.626370 -18.438215 -18.165700 -18.126024 -17.783345 -17.679738 -17.235986 -16.994891 -16.986948 -16.940585 -16.923226 -16.204227 -16.057987 -16.048758 -15.995916 -15.665653 -15.625344 -15.407488 -15.217689 -15.070695 -15.025496 -14.831101 -14.791508 -14.532771 -14.373935 -13.995160 -13.598722 -13.544378 -13.502743 -13.429461 -13.392800 -13.365169 -12.850322 -12.681489 -12.492011 -12.466123 -12.410144 -12.302593 -12.001490 -11.952268 -11.921609 -11.866534 -11.691274 -11.632181 -11.604947 -11.469512 -11.305098 -11.281231 -11.251334 -11.199688 -11.178314 -11.063799 -11.048190 -11.012888 -10.987817 -10.913719 -10.871691 -10.786969 -10.770715 -10.745324 -10.715451 -10.632070 -10.598524 -10.590317 -10.580950 -10.443156 -10.355212 -10.319975 -10.249824 -10.118211 -9.988953 -9.969611 -9.763184 -9.750391 -9.703009 -9.681594 -9.656091 -9.577124 -9.533600 -9.473775 -9.424141 -9.374225 -9.368272 -9.333481 -9.312964 -9.271220 -9.239642 -9.208024 -9.178613 -8.958043 -8.909407 -8.879591 -8.840194 -8.783567 -8.736261 -8.655029 -8.584445 -8.573798 -8.552252 -8.489895 -8.475662 -8.437699 -8.348331 -8.317854 -8.253955 -8.203966 -8.131698 -7.914701 -7.903957 -7.837267 -7.802230 -7.772744 -7.392358 -7.368444 -7.240528 -6.858374 -6.847216 -6.820300 -6.797844 -6.537015 -6.496605 -6.250107 -6.185175 -6.137657 -5.925701 -5.879881 -5.823411 -5.733740 -5.602735 -4.859221 -4.392535 -2.444155 -2.367615 -1.793413 -1.704595 -1.649027 -1.645423 -1.597450 -1.444335 -1.410462 -1.374568 -1.317835 -1.273050 -1.048947 -0.500857 -0.372611 -0.163888 0.312051 0.386055 0.565977 0.645547 0.696780 0.817281 0.954723 1.014332 1.057265 1.241636 1.320183 1.466941 1.494670 1.576879 1.616634 1.678831 1.790757 1.821400 1.876710 2.001583 2.093304 2.185629 2.267078 2.327957 2.406500 2.421918 2.511987 2.563404 2.605635 2.650969 2.665136 2.723172 2.784876 2.788752 2.877663 2.916937 2.931585 2.980556 3.037695 3.116557 3.242784 3.257499 3.363488 3.387296 3.440846 3.474719 3.568395 3.578760 3.687172 3.706946 3.774243 3.832652 3.985542 4.001442 4.048232 4.068075 4.136395 4.179482 4.248876 4.271111 4.337741 4.456254 4.502223 4.557821 4.629270 4.712246 4.784378 4.889895 4.940173 5.088958 5.134468 5.185403 5.284892 5.296201 5.351195 5.400565 5.436153 5.564974 5.650793 5.655783 5.713965 5.832592 5.913800 5.935584 6.025685 6.106499 6.139189 6.239774 6.297878 6.337619 6.361538 6.412792 6.501291 6.541902 6.624144 6.646629 6.666485 6.750742 6.879796 6.981128 7.095863 7.271942 7.386182 7.438227 7.490099 7.514769 7.572411 7.645318 7.717516 7.805608 7.884823 7.997777 8.073470 8.221568 8.287112 8.415906 8.465420 8.567995 8.677113 8.702774 8.753413 8.825146 8.890438 8.987657 9.027324 9.185537 9.288607 9.379067 9.477271 9.497907 9.584172 9.689966 9.695713 9.808657 9.842652 9.898273 9.922271 9.957417 10.019708 10.142394 10.215771 10.254549 10.283184 10.401146 10.451155 10.531601 10.560986 10.822743 10.881326 10.887148 10.994380 11.025965 11.058696 11.140666 11.160814 11.200252 11.334542 11.353682 11.441298 11.537788 11.584198 11.620433 11.694268 11.744933 11.776624 11.927948 11.967923 12.026070 12.064059 12.092368 12.155565 12.222536 12.306285 12.355042 12.378561 12.412759 12.433296 12.475114 12.498971 12.564928 12.634799 12.668770 12.694938 12.740442 12.772333 12.837266 12.874733 12.956336 12.979945 13.073027 13.093276 13.190993 13.282838 13.359281 13.415132 13.464329 13.678001 13.767273 13.849110 13.910230 13.940070 14.004241 14.063546 14.168016 14.252762 14.276104 14.380061 14.562316 14.611190 14.636412 14.702421 14.708819 14.756982 14.784676 14.867896 14.944700 15.013436 15.035281 15.179902 15.190356 15.260878 15.295420 15.397364 15.453676 15.483486 15.628465 15.658331 15.757288 15.876496 15.924931 15.977915 16.145382 16.191039 16.333580 16.428571 16.484925 16.596399 16.628934 16.708261 16.767023 16.806994 16.908482 17.005249 17.210473 17.359537 17.506879 17.558302 17.690788 17.985349 18.131026 18.330990 18.560595 18.632950 18.704649 18.858015 18.962288 18.999393 19.083824 19.084969 19.140744 19.150352 19.496077 19.589384 19.724501 19.822259 19.868604 19.922097 19.959748 19.990733 20.018591 20.069682 20.091004 20.187330 20.207255 20.371153 20.393723 20.498641 20.585554 20.608309 20.663615 20.743495 20.853416 20.903975 20.936135 20.983143 21.014954 21.077039 21.156043 21.224142 21.266369 21.315630 21.399784 21.423814 21.518193 21.621987 21.678601 21.702732 21.867425 22.009118 22.126631 22.199527 22.315063 22.375815 22.501681 22.508990 22.607928 22.651489 22.702516 22.807676 22.879873 22.961972 23.043725 23.045594 23.123843 23.136928 23.239621 23.262694 23.338288 23.358067 23.488406 23.548663 23.598130 23.714057 23.761992 23.909589 23.987403 24.051433 24.085015 24.177016 24.196120 24.359904 24.383205 24.467310 24.542286 24.600753 24.669103 24.744073 24.826439 24.902413 24.930039 24.961615 25.005203 25.044187 25.093398 25.180768 25.242861 25.278476 25.311462 25.404101 25.427973 25.592516 25.678946 25.737281 25.777341 25.820233 26.071636 26.114580 26.183835 26.196020 26.289537 26.348690 26.399107 26.476980 26.528716 26.619227 26.712590 26.837697 26.933259 26.958441 27.072888 27.123080 27.191141 27.293670 27.340625 27.418352 27.476060 27.569276 27.658832 27.694448 27.809132 27.926228 27.972327 27.986634 28.062096 28.143242 28.301778 28.375918 28.464373 28.573336 28.670964 28.789338 28.840820 29.020607 29.147415 29.208949 29.449374 29.529834 29.647690 29.666074 29.713749 29.829309 29.986512 30.086907 30.283020 30.408479 30.533434 30.601856 30.665208 30.810774 30.943723 30.957415 31.084105 31.177487 31.233990 31.371575 31.447891 31.499186 31.615745 31.799225 31.892732 32.037246 32.246970 32.312898 32.356945 32.407923 32.487798 32.558677 32.787722 32.940348 33.099875 33.250662 33.455154 33.555680 33.584943 33.756125 33.939488 33.989479 34.123422 34.151827 34.215091 34.307351 34.406458 34.538245 34.601643 34.685444 34.728230 34.880386 34.971198 35.104801 35.274853 35.390228 35.581300 35.834721 35.875801 36.068578 36.222377 36.362895 36.460424 36.485941 36.510890 36.539778 36.796030 37.167074 37.323690 37.409063 37.535815 37.570672 37.837425 37.906788 38.107386 38.279410 38.399951 38.470764 38.601188 38.753304 38.822160 38.863816 39.011769 39.068359 39.212647 39.241880 39.349075 39.383109 39.485921 39.500825 39.661780 39.680029 39.754568 39.873765 39.969002 40.093451 40.107837 40.266518 40.293141 40.319036 40.470442 40.524821 40.543635 40.627694 40.662125 40.710728 40.756087 40.823020 40.842826 40.891184 41.024938 41.111200 41.219285 41.244920 41.339259 41.396205 41.606499 41.623198 41.787377 41.816858 41.898223 41.988187 42.050760 42.117109 42.181486 42.269038 42.298686 42.354993 42.438211 42.472989 42.596541 42.687368 42.827741 42.856128 42.891312 42.992127 42.999365 43.073134 43.136138 43.278339 43.318971 43.417474 43.468532 43.495610 43.613825 43.694652 43.793737 43.916322 44.011421 44.109553 44.328489 44.374715 44.435675 44.593901 44.676655 44.752155 44.779747 44.899080 45.003846 45.094235 45.212344 45.318026 45.343585 45.429708 45.639653 45.686100 45.982838 45.995533 46.095088 46.219702 46.311514 46.384049 46.489372 46.554750 46.596811 46.724995 46.777565 46.810819 46.898048 46.953951 47.111129 47.214820 47.282019 47.527515 47.586753 47.696841 47.849878 47.945983 48.169071 48.186911 48.310118 48.346181 48.587301 48.606461 48.849754 49.011173 49.180757 49.249084 49.266380 49.421731 49.447478 49.508851 49.631611 49.682516 49.800159 49.879500 49.972099 50.041133 50.124273 50.183303 50.272874 50.366252 50.532771 50.615978 50.745906 50.923396 50.947270 51.010716 51.109043 51.283674 51.302489 51.490365 51.606509 51.733805 51.903529 51.990273 52.193089 52.260000 52.330307 52.377765 52.456290 52.651009 52.699521 52.773060 52.841481 53.026033 53.109788 53.141015 53.236654 53.303059 53.375165 53.439339 53.538807 53.606333 53.663940 53.733953 53.790123 53.860772 53.900432 53.999175 54.058522 54.113949 54.255507 54.427371 54.465480 54.560753 54.569245 54.655499 54.781458 54.857782 54.921382 55.049549 55.118331 55.314730 55.431105 55.530331 55.570384 55.702696 55.739196 55.971967 56.005860 56.060806 56.119619 56.179224 56.313603 56.327610 56.440516 56.529575 56.694364 56.723230 56.875650 57.198256 57.242262 57.330732 57.474956 57.542783 57.574050 57.662006 57.687051 57.748709 57.769727 57.831791 57.891569 57.954191 58.143475 58.190329 58.460310 58.520886 58.599735 58.647161 58.685684 58.710126 58.788783 58.945904 59.010969 59.049480 59.232800 59.397527 59.500610 59.687770 59.934602 59.976321 60.060668 60.157249 60.408389 60.690798 60.780732 61.078981 61.164942 61.196623 61.395080 61.481970 61.556060 61.616378 61.813494 61.923999 61.979347 62.145512 62.234256 62.398538 62.724054 62.880383 62.945732 63.447378 63.555884 63.754229 63.799100 63.923753 64.083609 64.186419 64.379701 64.835115 65.154899 65.280567 65.739601 65.833721 66.072987 66.186899 66.384700 66.544540 66.686926 67.031876 67.139446 67.356785 67.640961 67.731113 67.827865 68.004765 68.308952 68.502343 69.099285 69.201248 69.360426 69.606650 69.725323 69.817044 70.105391 70.272143 70.404428 70.544236 70.805915 71.064338 71.067380 71.158405 71.255831 71.432820 71.665439 71.728403 71.936310 71.975032 72.051323 72.084991 72.256334 72.310224 72.550816 72.688868 72.841246 73.319622 73.716241 73.940601 74.231679 74.322219 75.008313 75.143352 75.365511 75.855106 76.037735 76.549707 76.742686 77.012995 77.424382 77.554232 77.667198 77.828179 78.051159 78.087301 78.185323 78.341355 78.652917 78.914621 79.189728 79.491473 79.745938 79.821647 80.094598 80.277704 80.347381 80.512050 80.551160 80.737236 80.996344 81.129837 81.510289 82.439475 82.638768 82.894549 83.239485 83.552007 83.865153 84.125768 84.201754 84.364633 84.886122 84.953382 85.301703 85.439385 85.959961 86.053880 86.298247 86.562473 86.711216 87.156923 87.201516 87.520566 87.585111 87.988517 88.553049 88.951402 89.327652 89.640761 89.948636 90.416483 90.585287 91.169502 91.455033 91.840226 92.631799 93.062282 93.731564 94.139565 94.729867 95.023609 95.504276 95.984499 96.047784 96.381343 96.878958 96.955998 98.622578 98.747126 99.458233 99.742942 100.463667 100.508095 100.536775 100.615605 103.571712 104.106616 105.178111 106.888417 107.630254 107.911041 108.212886 108.710043 109.564178 110.867054 111.607403 112.595577 114.652657 115.744192 116.047693 116.839421 117.040801 117.063599 118.531324 118.698389 120.458983 120.573775 120.868711 122.869308 127.656932 129.228425 133.177486 137.500608 139.558305 140.574181 140.808897 141.197437 141.920858 142.019518 144.799383 144.921763 148.815527 162.962658 187.717025 316.284434 321.609616 328.776358 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -27.02285041 -735.329565 0 GEOMETRY CONVERGED 0.00000000023235 0.00025295686102 0.00084428105784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 H H N C C C N Cu C H C H H H H H H H C C C C C C C C H C H C H H C C C H H H H H H H H H H H H C C C H C H C H H C C C C H C H C H H C C H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H 0.0342 0.1251 -0.6776 0.1564 -0.0718 0.1516 -0.7111 0.4402 -0.1050 0.0877 -0.1025 0.0461 0.0977 0.0319 0.0682 0.0937 0.0980 0.0344 0.1539 -0.0336 -0.0291 -0.0349 -0.3430 -0.0321 -0.3507 -0.0708 0.0960 -0.0723 0.2048 -0.0919 0.0916 0.2072 -0.0648 -0.0831 -0.1017 0.0472 0.0307 0.0537 0.0490 0.1335 0.0327 0.0313 0.0432 0.0534 0.1163 0.0487 0.0380 -0.0286 -0.0289 -0.0254 0.0656 -0.0252 0.0648 -0.0983 0.0661 0.0659 -0.0932 -0.0393 -0.0396 -0.0333 0.0696 -0.0331 0.0697 -0.0514 0.0468 0.0468 0.5050 -0.1599 0.1744 0.1060 0.1148 -0.0937 -0.0394 -0.0329 -0.0512 -0.0329 -0.0397 0.0696 0.0471 0.0465 0.0472 0.0697 0.0633 -0.0995 -0.0257 -0.0240 -0.1117 -0.0402 -0.0207 0.0669 0.0654 0.0942 0.0730 -0.0965 -0.0376 -0.0276 0.1634 -0.0302 -0.0493 0.0922 -0.3503 -0.6355 -0.3384 -0.0869 0.2024 -0.0601 0.1982 -0.0953 -0.0693 0.0555 0.0445 0.0335 0.0280 0.0405 0.1525 0.0392 0.0575 0.0346 0.0438 0.9145 0.8203 1.8431 1.3671 1.3771 1.3672 1.8421 2.4730 1.2845 0.8606 1.2813 0.9020 0.8525 0.9070 0.8671 0.8553 0.8518 0.9037 1.3525 1.4510 1.4501 1.4404 1.4672 1.4394 1.4718 1.4677 0.8464 1.2393 0.7652 1.3205 0.8512 0.7634 1.2406 1.3073 1.4866 0.8986 0.9130 0.8955 0.8992 0.8117 0.9170 0.9127 0.9025 0.8959 0.8286 0.8990 0.9111 1.4044 1.4046 1.4036 0.8781 1.4035 0.8791 1.4820 0.8779 0.8782 1.4831 1.4086 1.4088 1.3905 0.8755 1.3904 0.8755 1.3963 0.9008 0.9008 1.2955 1.3402 0.7680 0.8406 0.8333 1.4830 1.4087 1.3905 1.3965 1.3905 1.4088 0.8755 0.9005 0.9016 0.9004 0.8755 0.8800 1.4825 1.4039 1.4030 1.4882 1.4189 1.4019 0.8772 0.8780 0.8508 0.8729 1.4650 1.4366 1.4499 1.3546 1.4502 1.4375 0.8523 1.4691 2.0197 1.4629 1.3140 0.7668 1.2427 0.7702 1.3196 1.2410 0.8941 0.9011 0.9108 0.9209 0.9070 0.7935 0.9064 0.8916 0.9105 0.9035 0.0513 0.0545 3.7600 2.3640 2.6411 2.3703 3.7940 6.4715 2.7814 0.0516 2.7819 0.0519 0.0498 0.0611 0.0647 0.0510 0.0502 0.0618 2.3934 2.5037 2.5001 2.5320 2.7957 2.5303 2.7989 2.5205 0.0576 2.7914 0.0300 2.7304 0.0571 0.0294 2.7826 2.7348 2.5316 0.0543 0.0562 0.0507 0.0519 0.0548 0.0503 0.0560 0.0543 0.0506 0.0551 0.0523 0.0509 2.5617 2.5618 2.5588 0.0562 2.5588 0.0561 2.5339 0.0559 0.0559 2.5274 2.5682 2.5682 2.5795 0.0548 2.5795 0.0548 2.5920 0.0524 0.0524 2.1144 2.7798 0.0576 0.0534 0.0518 2.5280 2.5682 2.5791 2.5916 2.5792 2.5684 0.0548 0.0524 0.0519 0.0524 0.0548 0.0567 2.5345 2.5588 2.5586 2.5401 2.5588 2.5559 0.0559 0.0566 0.0551 0.0540 2.5487 2.5388 2.4991 2.3805 2.5015 2.5494 0.0555 2.8014 3.5479 2.7955 2.7320 0.0308 2.7759 0.0316 2.7347 2.7867 0.0504 0.0543 0.0557 0.0511 0.0525 0.0540 0.0543 0.0509 0.0550 0.0526 0.0000 0.0000 0.0745 0.1125 0.0535 0.1110 0.0751 9.6153 0.0391 0.0000 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1002 0.0789 0.0789 0.0625 0.0801 0.0625 0.0800 0.0826 0.0000 0.0416 0.0000 0.0410 0.0000 0.0000 0.0415 0.0410 0.0834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0626 0.0625 0.0630 0.0000 0.0630 0.0000 0.0824 0.0000 0.0000 0.0827 0.0625 0.0625 0.0633 0.0000 0.0633 0.0000 0.0631 0.0000 0.0000 0.0852 0.0399 0.0000 0.0000 0.0000 0.0827 0.0625 0.0632 0.0631 0.0632 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0824 0.0630 0.0623 0.0834 0.0625 0.0629 0.0000 0.0000 0.0000 0.0000 0.0829 0.0621 0.0785 0.1015 0.0784 0.0624 0.0000 0.0798 0.0678 0.0800 0.0409 0.0000 0.0415 0.0000 0.0409 0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -23.433 2.00 7 A 29.58 27.56 10.62 10.05 8.49 7.73 2.12 1.95 1.91 1.85 1.81 1.72 -1.53 -1.45 -1.21 -1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 S S S S S S P:y S S S S P:x P:x P:y P:y P:y S -18.911 -18.911 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -7.381 11.972 11.972 11.972 -5.593 -18.911 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 0.00 0.00 0.00 0.67 2.00 61 62 110 69 64 66 61 111 109 70 71 62 64 66 65 65 63 N N C C C C N C C C C N C C C C N -22.291 2.00 8 A 18.51 14.60 12.21 8.96 8.92 7.99 7.61 5.34 5.33 5.09 2.89 2.89 2.34 1.32 1.32 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 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 101 95 104 106 102 105 103 96 100 107 99 97 98 108 112 C C C C C C C C C C C C C C C -22.241 2.00 9 A 18.70 15.56 11.33 8.79 8.79 7.32 7.32 5.84 5.84 4.52 3.23 3.23 2.64 1.15 1.15 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 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 86 87 81 84 85 82 83 88 89 76 90 91 92 74 72 C C C C C C C C C C C C C C C -21.881 2.00 10 A 11.27 9.88 8.36 7.36 7.35 6.12 6.12 5.96 5.63 5.62 3.85 3.77 2.37 2.20 1.97 1.61 1.30 1.26 -1.15 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S S S S S S S S 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 -14.091 -18.911 -14.091 -14.091 11.972 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 107 95 104 96 100 97 99 98 108 112 109 111 105 103 64 61 76 110 101 87 C C C C C C C C C C C C C C C N C C C C -21.820 2.00 11 A 11.07 9.72 9.15 7.33 7.33 6.33 6.33 6.25 5.17 5.17 3.20 3.17 3.02 3.01 1.88 1.61 1.39 -1.22 1.15 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S S S S S S S S P:y 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 -18.911 -14.091 -14.091 11.972 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 76 81 87 88 89 90 91 92 74 72 71 70 82 83 62 66 104 86 95 107 C C C C C C C C C C C C C C N C C C C C -21.502 2.00 12 A 6.42 6.30 4.49 4.44 4.06 4.04 3.79 3.51 3.47 3.41 3.41 3.30 3.07 3.07 2.53 2.18 2.18 2.18 2.16 2.03 1.76 1.70 1.62 1.55 1.51 1.51 1.49 1.44 1.44 1.39 1.31 1.24 1.24 1.22 1.22 1.15 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -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 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 109 111 108 112 106 102 101 105 98 103 110 64 97 99 107 100 96 71 70 104 113 114 65 69 85 84 61 83 82 92 86 90 91 74 72 66 81 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 N C C C C C C C C C C -21.402 2.00 13 A 6.88 6.80 5.83 5.81 4.30 4.24 3.94 3.94 3.14 3.13 2.91 2.78 2.77 2.51 2.51 2.50 2.39 2.37 2.36 2.30 2.04 1.97 1.91 1.69 1.59 1.58 1.58 1.39 1.38 -1.10 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 2 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 71 70 74 72 76 86 84 85 66 62 92 83 82 90 91 69 108 112 109 111 107 75 73 61 88 89 101 106 102 81 81 64 C C C C C C C C C N C C C C C C C C C C C C C N C C C C C C C C -20.461 2.00 14 A 20.71 20.14 14.44 14.14 5.52 5.28 5.00 4.97 4.91 4.69 -2.56 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 113 114 109 111 115 117 112 116 118 108 110 C C C C C C C C C C C -20.434 2.00 15 A 20.80 20.53 14.23 14.20 5.48 5.33 5.00 4.91 4.64 4.58 -2.42 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 73 75 70 71 78 80 77 79 72 74 69 C C C C C C C C C C C -20.340 2.00 16 A 10.62 10.46 9.85 4.34 4.17 3.85 3.72 3.40 3.37 3.36 3.31 3.16 3.10 2.40 2.39 2.36 2.35 2.35 2.04 1.56 1.41 1.36 1.11 1.08 1.08 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 S S S S S S S S S S S S S S S S S S S S S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 101 107 104 76 98 114 86 65 64 81 113 110 95 102 111 99 97 106 109 66 92 69 108 73 117 75 87 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 -20.238 2.00 17 A 10.80 10.54 8.93 4.67 4.64 4.58 4.03 3.99 3.74 2.66 2.55 2.51 2.51 2.51 2.13 2.13 2.05 1.97 1.89 1.85 1.78 1.50 1.45 1.41 1.25 1.25 1.19 1.18 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 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -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 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 86 81 76 75 73 92 101 104 87 107 71 70 90 91 85 84 66 114 69 113 98 95 78 80 83 82 79 77 111 109 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 -19.640 2.00 18 A 43.24 8.44 4.93 4.57 4.35 3.94 3.91 3.29 3.27 -2.78 2.02 1.67 1.66 1.58 1.49 1.34 1.32 1.30 1.20 1.11 1.10 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 S S S S P:x S S S S P:x S S S S S S S S P:x S S -14.091 -14.091 -6.661 -18.911 -5.593 -6.661 -14.091 -6.661 -14.091 11.972 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 2.00 2.00 1.00 2.00 0.67 1.00 2.00 1.00 2.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 94 93 36 63 93 37 95 35 98 93 101 103 104 113 114 97 105 99 94 108 107 C C H N C H C H C C C C C C C C C C C C C -19.584 2.00 19 A 14.87 9.14 8.99 6.49 5.35 3.90 3.86 3.77 3.66 3.58 2.80 2.59 2.44 2.33 2.23 2.11 2.07 1.92 1.77 1.72 1.63 1.60 1.57 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 S S S S S S S S S S S S S S S S S S S S P:x S S S -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 -6.661 -6.661 -5.593 -18.911 -14.091 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.67 2.00 2.00 1.00 94 114 113 95 98 117 115 107 118 116 93 101 112 105 108 99 97 103 37 36 93 63 104 35 C C C C C C C C C C C C C C C C C C H H C N C H -19.567 2.00 20 A 11.19 9.23 7.97 7.86 5.10 4.78 3.92 3.82 3.81 3.78 3.64 3.63 3.47 3.43 3.31 2.99 2.96 1.26 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 -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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 87 92 75 73 76 86 72 83 82 74 90 91 78 80 81 77 79 65 C C C C C C C C C C C C C C C C C C -19.544 2.00 21 A 16.58 7.47 6.58 4.80 4.66 4.52 4.28 3.30 3.19 3.16 2.99 2.76 2.15 2.11 2.09 2.01 2.01 1.92 1.72 1.48 1.29 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 S S S S S S S S S S S S S S S S S S P:x P:y S S P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -7.381 -14.091 -14.091 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 0.67 65 64 66 75 73 110 69 62 67 61 94 68 79 77 80 113 78 114 61 62 95 98 64 C C C C C C C N C N C C C C C C C C N N C C C -19.125 2.00 22 A 13.90 13.78 12.72 12.69 10.11 9.99 8.34 8.21 2.28 2.26 1.83 1.78 -1.68 1.37 -1.36 -1.36 1.35 1.30 1.11 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 S S S S S S S S P:z P:z S S P:z S P:z P:z S S S P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 11.972 -6.661 11.972 11.972 -6.661 -6.661 -6.661 11.972 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 102 106 103 105 100 96 97 99 95 101 43 44 101 42 95 104 38 45 47 98 C C C C C C C C C C H H C H C C H H H C -19.078 2.00 23 A 12.22 12.17 11.88 11.84 10.88 10.86 9.98 9.94 2.34 2.32 1.63 1.63 -1.61 1.55 1.54 -1.49 -1.29 -1.14 1.13 1.13 1.11 1.11 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 S S S S S S S S P:z P:z S S P:z S S P:z P:z P:z S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 11.972 -6.661 -6.661 11.972 11.972 11.972 -6.661 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 85 84 88 89 83 82 91 90 87 86 30 29 86 31 32 87 81 92 34 33 27 28 C C C C C C C C C C H H C H H C C C H H H H -18.984 2.00 24 A 7.18 7.09 7.00 5.96 5.65 4.94 3.32 3.05 2.93 2.90 2.72 2.63 1.65 1.62 1.57 1.52 1.51 1.45 1.28 1.25 1.20 1.19 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 S S S S S S S S S S P:y P:x 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 -7.381 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 69 66 110 68 64 67 95 98 107 87 76 92 62 61 75 113 73 114 79 77 118 116 115 C C C C C C C C C C C C N N C C C C C C C C C -18.937 2.00 25 A 14.07 13.98 13.65 13.57 10.10 10.07 8.60 8.54 1.69 1.68 -1.59 -1.21 1.13 1.13 1.12 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 S S S S S S S S S S P:z P:z S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 11.972 11.972 -6.661 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 99 97 96 100 105 103 102 106 41 39 98 95 38 45 42 C C C C C C C C H H C C H H H -18.894 2.00 26 A 12.38 12.36 11.79 11.78 11.73 11.71 10.34 10.33 1.49 1.49 1.30 1.30 -1.29 -1.27 1.08 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 S S S S S S S S S S S S P:z P:z P:z -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 11.972 11.972 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 91 90 88 89 82 83 84 85 34 33 27 28 92 81 81 C C C C C C C C H H H H C C C -18.626 2.00 27 A 5.85 5.84 5.15 5.01 4.96 4.72 3.46 2.47 2.41 2.36 2.35 2.12 2.09 2.08 2.05 2.04 2.02 1.98 1.76 1.71 1.56 1.51 1.44 1.38 1.28 1.26 1.21 1.19 1.19 1.17 1.16 1.13 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 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 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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 92 98 87 95 104 81 65 106 84 85 102 67 61 100 96 88 89 62 101 76 86 70 71 68 111 109 69 107 91 90 97 99 64 C C C C C C C C C C C C N C C C C N C C C C C C C C C C C C C C C -18.438 2.00 28 A 10.26 9.36 4.46 4.34 4.28 4.24 4.07 4.03 3.12 2.90 2.39 2.27 2.19 1.87 1.84 1.81 1.81 1.73 1.67 1.66 1.63 1.61 1.51 1.39 1.36 1 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 P:x S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -5.593 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.67 1.00 68 67 81 104 66 92 98 64 87 95 62 101 86 84 85 106 61 102 88 89 100 96 10 66 6 C C C C C C C C C C N C C C C C N C C C C C H C H -18.166 2.00 29 A 19.39 19.17 10.17 10.13 5.17 4.99 4.33 4.15 3.32 3.28 -1.90 1.89 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S S S S P:z P:z S 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 -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 1.00 108 112 111 109 117 115 116 118 113 114 107 107 48 55 46 C C C C C C C C C C C C H H H -18.126 2.00 30 A 19.43 19.24 10.48 10.46 5.04 4.94 4.33 4.09 3.30 3.12 -1.80 1.68 1.03 1.03 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 74 72 70 71 78 80 79 77 75 73 76 76 13 11 C C C C C C C C C C C C H H -17.783 2.00 31 A 10.83 7.47 4.46 3.92 3.80 3.43 3.14 3.00 2.96 2.92 2.34 2.24 2.17 1.98 1.62 1.61 1.60 1.57 1.52 1.51 1.49 1.43 1.38 1.37 1.36 1.36 1.32 1.31 1.25 1.24 1.18 1.14 1.14 1.10 1.09 1.08 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:y P:x S S S S S S S S S S S S S S S S S S P:x P:y S S S S S S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -5.593 -5.593 -14.091 -18.911 -14.091 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -6.661 -7.381 -7.381 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 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 1.00 2.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 67 68 110 107 69 101 76 61 86 64 66 98 62 92 105 103 6 104 81 111 109 112 108 83 82 72 3 74 5 61 62 100 96 71 70 10 88 89 C C C C C C C N C C C C N C C C H C C C C C C C C C H C H N N C C C C H C C -17.680 2.00 32 A 8.78 7.19 4.79 4.54 3.96 3.79 3.47 3.43 2.96 2.89 2.35 2.21 1.91 1.91 1.83 1.83 1.80 1.70 1.67 1.52 1.50 1.46 1.45 1.44 1.42 1.21 1.21 1.20 1.08 1.06 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 S S S S S S S S S S S P:x S S S S S S S P:y 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 -18.911 -14.091 -18.911 -14.091 -5.593 -14.091 -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 -6.661 -6.661 -6.661 -14.091 -6.661 -14.091 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 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 1.00 1.00 1.00 2.00 1.00 2.00 68 67 76 69 107 86 110 62 101 61 92 66 71 70 83 82 98 111 109 64 72 105 103 74 81 88 89 10 8 9 112 6 108 C C C C C C C N C N C C C C C C C C C C C C C C C C C H H H C H C -17.236 2.00 33 A 21.10 14.33 14.06 3.60 3.15 2.58 2.13 2.11 2.10 2.06 2.05 2.04 2.01 1.65 1.62 1.14 -1.13 1.12 1.09 1.07 1.04 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S P:y P:y P:x S S S S P:x S S S S S P:y S S S S S S -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -14.091 -6.661 -6.661 -14.091 11.972 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 2.00 1.00 1.00 2.00 0.00 2.00 1.00 2.00 2.00 2.00 2.00 65 68 67 66 64 64 3 8 9 5 66 107 76 10 6 101 64 86 7 111 109 70 71 C C C C C C H H H H C C C H H C C C H C C C C -16.995 2.00 34 A 16.07 14.86 12.10 10.81 4.28 3.28 2.94 2.80 2.61 2.59 2.28 2.15 2.12 2.10 1.98 1.88 1.71 1.64 1.62 1.48 1.38 1.24 -1.12 1 1 1 1 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 P:x S S S S S S S S S S S S S S S S P:y -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -6.661 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 11.972 2.00 2.00 2.00 2.00 0.67 0.67 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 116 115 77 78 113 73 118 58 79 2 117 57 17 60 59 19 1 18 15 16 80 20 113 C C C C C C C H C H C H H H H H H H H H C H C -16.987 2.00 35 A 18.38 17.78 9.07 8.57 4.27 3.34 3.10 2.43 2.35 2.35 2.20 2.19 2.17 2.05 1.91 1.68 1.54 1.51 1.45 1.12 -1.09 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S P:y S S S S S S S S S P:x S S S S S P:y S S -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -14.091 -5.593 -6.661 -6.661 -6.661 -14.091 -6.661 11.972 -6.661 -6.661 2.00 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 117 118 80 79 114 115 51 56 55 52 54 78 53 116 75 25 24 23 77 22 114 26 21 C C C C C C H H H H H C H C C H H H C H C H H -16.941 2.00 36 A 14.31 12.64 11.48 10.90 5.79 4.06 3.73 3.04 3.00 2.61 2.50 1.97 1.88 1.81 1.57 1.50 1.44 1.33 1.21 1.02 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 P:y S S S S S S S S S S S -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 -6.661 -6.661 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 1.00 1.00 77 78 116 115 79 80 73 118 113 117 17 58 15 16 20 57 59 1 19 18 C C C C C C C C C C H H H H H H H H H H -16.923 2.00 37 A 16.99 15.11 8.60 8.40 5.74 4.28 3.38 3.33 2.67 2.50 2.06 1.98 1.90 1.84 1.81 1.51 1.49 1.34 1.11 1.09 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:x S S S S P:y S S S S P:x S P:z S S -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -14.091 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 80 79 117 118 78 77 115 75 23 116 26 22 114 21 24 25 51 73 54 75 52 53 C C C C C C C C H C H H C H H H H C H C H H -16.204 2.00 38 A 4.81 4.66 4.56 3.58 3.25 2.28 2.21 2.19 2.14 2.11 2.10 2.01 1.90 1.75 1.74 1.65 1.62 1.62 1.61 1.61 1.56 1.51 1.51 1.48 1.38 1.32 1.25 1.24 1.18 1.16 1.10 1.03 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 S S S S P:x S S S S S S S P:y S S S P:x S S P:x S S S P:x S P:x S P:x S S P:x P:x P:x P:x -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 1.00 2.00 0.67 0.67 0.67 0.67 104 98 101 110 61 108 68 86 92 81 96 100 62 67 95 112 95 64 69 107 102 107 66 99 105 103 106 106 40 103 111 102 105 101 C C C C N C C C C C C C N C C C C C C C C C C C C C C C H C C C C C -16.058 2.00 39 A 4.65 4.02 3.86 3.55 2.83 2.71 2.56 2.32 2.13 1.99 1.87 1.78 1.70 1.66 1.64 1.58 1.56 1.54 1.54 1.52 1.52 1.46 1.33 1.31 1.29 1.28 1.25 1.19 1.18 1.17 1.17 1.13 1.11 1.07 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:z P:z S S S S P:z P:z S P:x S S S S S S P:x S P:y S P:y S P:z P:x S P:y P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -5.593 -14.091 -7.381 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 1.00 0.67 2.00 1.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67 108 102 81 92 86 65 105 69 109 104 107 104 111 87 96 110 101 98 103 72 88 89 84 74 48 109 115 62 85 91 101 113 106 99 87 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 H C C N C C C C C C C C -16.049 2.00 40 A 5.82 5.26 4.11 3.56 3.42 3.01 2.93 2.65 2.37 2.09 1.94 1.89 1.79 1.78 1.77 1.62 1.57 1.55 1.54 1.52 1.39 1.33 1.27 1.21 1.20 1.18 1.18 1.17 1.13 1.12 1.07 1.04 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S P:z S S P:z P:z S P:x S S P:x S S P:z S S S S S P:x S S S S S S S P:z P:x P:z S -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -6.661 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -6.661 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -5.593 -5.593 -5.593 -14.091 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 1.00 2.00 0.67 2.00 2.00 2.00 2.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.67 0.67 0.67 2.00 112 106 107 103 111 104 109 117 110 101 81 111 100 92 105 46 97 95 74 65 86 115 43 102 85 104 108 105 69 98 45 113 96 114 102 C C C C C C C C C C C C C C C H C C C C C C H C C C C C C C H C C C C -15.996 2.00 41 A 5.62 5.54 5.20 4.89 4.76 4.59 4.52 3.92 3.86 3.65 3.57 3.52 3.28 3.10 2.20 1.99 1.75 1.70 1.57 1.56 1.43 1.32 1.25 1.24 1.19 1.12 1.10 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S S S S P:z S S S P:z S S P:z P:z S S P:y S S P:y S S S P:z S P:y S -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -6.661 -14.091 -5.593 -6.661 -14.091 -5.593 -6.661 -14.091 -6.661 -5.593 -14.091 -5.593 -6.661 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 1.00 2.00 0.67 1.00 2.00 0.67 1.00 2.00 1.00 0.67 2.00 0.67 1.00 72 76 81 70 71 84 74 86 78 83 85 69 80 82 73 87 11 91 70 13 90 71 28 73 29 75 75 82 27 C C C C C C C C C C C C C C C C H C C H C C H C H C C C H -15.666 2.00 42 A 6.85 6.79 6.48 4.87 4.48 4.44 4.15 4.06 3.83 3.75 3.70 2.30 1.80 1.78 1.74 1.73 1.69 1.67 1.66 1.62 1.60 1.53 1.50 1.49 1.38 1.38 1.31 1.28 1.28 1.26 1.25 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S S S P:z S S P:z S S P:z P:x S S S P:x S S S P:x S S P:x S S S P:x P:x P:z S P:z -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -5.593 -6.661 -14.091 -6.661 -5.593 -14.091 -6.661 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 1.00 2.00 0.67 1.00 2.00 1.00 0.67 2.00 1.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 2.00 0.67 95 99 97 96 100 101 112 108 98 105 103 110 96 117 41 111 100 39 102 38 111 109 42 109 106 115 114 102 106 113 113 107 C C C C C C C C C C C C C C H C C H C H C C H C C C C C C C C C -15.625 2.00 43 A 6.93 6.71 6.68 5.00 4.74 4.46 4.11 4.04 3.67 3.62 3.61 2.02 1.97 1.97 1.78 1.73 1.65 1.63 1.61 1.58 1.58 1.49 1.49 1.49 1.46 1.34 1.30 1.30 1.29 1.20 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S S P:z S S P:z S S P:z S P:y S S S S S P:y S S P:y P:y S S P:y P:z S S P:y -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -6.661 -6.661 -6.661 -14.091 -14.091 -5.593 -6.661 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 1.00 1.00 1.00 2.00 2.00 0.67 1.00 2.00 0.67 0.67 2.00 2.00 0.67 0.67 2.00 2.00 0.67 90 91 87 89 88 86 72 74 92 83 82 69 78 88 33 34 32 80 70 71 31 85 89 70 71 84 84 73 73 75 85 C C C C C C C C C C C C C C H H H C C C H C C C C C C C C C C -15.407 2.00 44 A 4.02 3.64 3.55 3.49 3.31 2.84 2.23 2.21 2.20 2.16 2.04 2.03 1.98 1.93 1.81 1.35 1.33 1.30 1.23 1.23 1.16 1.08 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S S S S S P:y S S S S S S P:x S S S S S S P:x P:z -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -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 -5.593 -5.593 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 61 95 107 98 64 66 109 87 62 92 110 111 76 68 67 99 71 102 70 106 104 100 96 112 N C C C C C C C N C C C C C C C C C C C C C C C -15.218 2.00 45 A 4.43 3.96 3.64 3.59 3.18 2.93 2.77 2.05 2.02 1.81 1.79 1.59 1.55 1.47 1.47 1.43 1.40 1.36 1.24 1.12 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 S S P:y S S S S S P:x S S S S P:x P:z S S S P:z P:z P:z P:y -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 1.00 0.67 0.67 0.67 0.67 69 65 62 76 87 110 92 107 61 95 71 70 98 64 70 77 79 7 74 109 71 91 C C N C C C C C N C C C C C C C C H C C C C -15.071 2.00 46 A 7.13 6.87 6.78 6.78 6.04 5.72 5.54 5.20 5.02 4.38 2.76 1.92 1.89 1.81 1.76 1.73 1.72 1.72 1.71 1.69 1.64 1.62 1.58 1.55 1.52 1.37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:z P:z P:z S P:z S P:x P:x P:y S P:x S P:x S S S S P:y -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 96 100 102 106 99 97 105 103 98 104 95 41 101 39 99 103 101 47 105 38 97 42 44 43 45 104 C C C C C C C C C C C H C H C C C H C H C H H H H C -15.025 2.00 47 A 7.04 6.94 6.86 6.72 5.76 5.72 5.60 5.53 5.05 4.51 2.52 2.15 1.83 1.82 1.76 1.73 1.69 1.66 1.65 1.63 1.62 1.61 1.56 1.43 1.34 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 1 S S S S S S S S P:z P:z P:z P:z S P:y S S P:y S S P:y S S S P:y 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 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -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 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 84 85 89 88 82 90 83 91 81 92 86 87 33 91 34 27 82 28 29 83 30 32 31 90 86 87 C C C C C C C C C C C C H C H H C H H C H H H C C C -14.831 2.00 48 A 5.22 4.40 4.38 4.16 3.22 2.90 2.36 2.33 2.32 2.31 2.31 2.28 2.27 2.20 2.09 1.86 1.85 1.83 1.82 1.77 1.43 1.42 1.20 1.14 1.13 1.12 1.11 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 1 1 1 1 1 1 1 1 1 S S S S S P:z S S S S S S S S S P:z P:z P:x P:z P:z P:x P:z P:x S P:z P:z S S P:z P:z -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 -14.091 -14.091 -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 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 2.00 2.00 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 95 114 113 98 101 100 117 97 103 116 115 118 99 105 104 96 97 96 102 111 99 113 107 39 109 106 41 40 99 114 C C C C C C C C C C C C C C C C C C C C C C C H C C H H C C -14.792 2.00 49 A 5.06 4.59 4.55 4.02 3.19 2.65 2.54 2.49 2.30 2.27 2.27 2.25 2.20 2.18 2.03 1.90 1.89 1.71 1.70 1.68 1.50 1.45 1.19 1.18 1.12 1.11 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:z S S S S S S S S S P:y P:z P:z P:z P:z P:z P:y P:y P:z S S P:y S P:z -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 -14.091 -14.091 -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 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 2.00 2.00 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 87 73 75 92 86 89 80 78 77 79 91 90 83 82 81 88 84 71 90 88 73 91 76 85 34 33 70 4 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 H H C H C -14.533 2.00 50 A 3.42 3.06 2.65 2.33 2.23 2.05 1.83 1.82 1.69 1.61 1.46 1.39 1.39 1.38 1.37 1.34 1.30 1.17 1.17 1.16 1.15 1.12 1.12 1.11 1.07 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S P:z S P:y P:z P:z P:x S P:z P:z S S P:z S S P:y P:z S S S P:z S S -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -7.381 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00 64 66 110 114 113 111 104 69 105 109 61 101 71 102 73 75 103 81 68 65 70 118 115 117 106 67 116 C C C C C C C C C C N C C C C C C C C C C C C C C C C -14.374 2.00 51 A 2.87 2.31 2.29 2.21 2.13 2.07 2.06 2.05 2.05 1.99 1.86 1.82 1.79 1.70 1.64 1.60 1.52 1.51 1.47 1.43 1.43 1.42 1.41 1.33 1.28 1.25 1.24 1.23 1.15 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:z S S S P:z P:y S S P:z P:y S P:z S S P:z P:y S P:x S S P:x P:z S S S S S P:y S -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -7.381 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -7.381 -5.593 -6.661 -6.661 -14.091 -14.091 -14.091 -5.593 -6.661 0.67 2.00 0.67 0.67 2.00 2.00 2.00 0.67 1.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 1.00 0.67 1.00 1.00 2.00 2.00 2.00 0.67 1.00 83 81 82 84 73 76 75 105 62 107 86 85 69 114 103 113 104 102 81 84 104 85 65 61 106 30 29 101 106 102 70 43 C C C C C C C C N C C C C C C C C C C C C C C N C H H C C C C H -13.995 2.00 52 A 4.30 3.94 3.12 2.87 2.47 1.96 1.96 1.88 1.74 1.74 1.70 1.64 1.63 1.62 1.55 1.44 1.42 1.40 1.39 1.38 1.35 1.34 1.33 1.33 1.30 1.28 1.25 1.15 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 S S S S P:y S S P:x S P:y S P:z P:x P:y P:y S P:x S P:z P:x S S P:z P:z S S P:z P:z S S -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -18.911 -5.593 -14.091 -5.593 -5.593 -6.661 -18.911 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593 -6.661 -6.661 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67 1.00 2.00 0.67 0.67 1.00 2.00 0.67 0.67 1.00 1.00 64 66 76 107 65 108 112 65 74 71 72 112 111 66 81 61 104 68 74 64 48 62 109 83 46 67 108 82 13 11 C C C C C C C C C C C C C C C N C C C C H N C C H C C C H H -13.599 2.00 53 A 4.67 3.48 2.77 2.65 2.64 2.60 2.45 2.43 2.30 2.06 2.06 2.00 1.96 1.95 1.88 1.87 1.79 1.75 1.71 1.70 1.65 1.64 1.64 1.60 1.52 1.45 1.43 1.40 1.38 1.37 1.36 1.34 1.12 1.10 1.10 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:x P:y S S P:z S P:z P:x S S S P:y P:y P:z P:x S S P:x S S S S S P:z P:z S P:x P:x P:x P:z S S S S P:x P:z P:x S -7.381 -7.381 -6.661 -14.091 -5.593 -6.661 -5.593 -7.381 -14.091 -6.661 -18.911 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -7.381 -6.661 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -18.911 -4.834 -14.091 -18.911 -5.593 -5.593 -5.593 -14.091 1.00 1.00 1.00 2.00 0.67 1.00 0.67 1.00 2.00 1.00 2.00 0.67 0.67 0.67 0.67 1.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 1.00 2.00 2.00 0.67 0.67 0.67 2.00 61 62 48 93 108 46 112 63 65 7 63 69 110 109 110 13 108 62 11 107 66 74 112 70 72 72 69 64 94 74 62 119 76 61 113 111 114 64 N N H C C H C N C H N C C C C H C N H C C C C C C C C C C C N Cu C N C C C C -13.544 2.00 54 A 7.92 7.03 5.99 5.15 4.67 4.07 3.73 3.43 3.34 3.33 3.01 3.01 2.56 2.42 2.37 2.33 2.14 1.82 1.66 1.60 1.52 1.49 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 P:z P:z P:z P:x P:z P:z S S S S P:z S P:z S P:x P:x S P:z S S P:x -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 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -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 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 95 101 96 99 100 98 97 106 41 39 38 42 102 47 103 45 97 100 40 105 43 44 104 C C C C C C C C H H H H C H C H C C H C H H C -13.503 2.00 55 A 7.99 7.00 5.89 5.12 4.54 4.26 3.65 3.63 3.57 3.55 3.19 3.18 2.78 2.58 2.54 2.52 2.49 2.22 1.83 1.68 1.41 1.39 1.08 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 P:y P:y P:z P:z P:z P:y P:z P:z S S S S P:z P:y P:z S S P:y S P:z S S P:x P:x 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 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -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 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 87 86 88 91 89 92 90 85 33 34 32 31 84 90 82 28 27 89 4 83 29 30 91 88 76 C C C C C C C C H H H H C C C H H C H C H H C C C -13.429 2.00 56 A 8.17 8.09 5.06 4.92 4.60 3.58 3.44 3.11 2.67 2.58 1.73 1.71 1.69 1.66 1.55 1.53 1.50 1.46 1.21 1.16 1.14 1.13 1.10 1.08 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:x P:x P:z S S P:y S S P:x P:x P:y S S S S S S S S P:x P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -6.661 -6.661 -6.661 -14.091 -6.661 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 113 114 109 111 107 112 108 110 50 49 116 118 116 113 114 117 115 117 108 54 53 1 112 59 118 111 C C C C C C C C H H C C C C C C C C C H H H C H C C -13.393 2.00 57 A 8.14 8.07 4.96 4.82 4.05 3.67 3.19 3.01 2.64 2.58 1.95 1.74 1.74 1.48 1.47 1.42 1.33 1.27 1.24 1.24 1.21 1.20 1.18 1.14 1.12 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:y P:y P:z S S P:y S S S P:x S P:y S P:x S P:x P:z S S P:y S S -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -14.091 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 2.00 73 75 71 70 76 74 72 69 12 14 73 77 79 80 80 78 75 74 78 20 77 71 16 26 79 21 72 C C C C C C C C H H C C C C C C C C C H C C H H C H C -13.365 2.00 58 A 20.17 14.31 12.19 9.24 4.43 4.24 4.18 4.10 1.88 1.88 -1.42 1.25 1.04 1 1 1 1 1 1 1 1 1 2 2 1 1 S P:x S P:x S S S S P:x S S P:y D:x2-y2 -14.091 -5.593 -18.911 -7.381 -6.661 -6.661 -6.661 -14.091 -5.593 -4.834 12.567 -7.381 -5.278 2.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.00 1.00 2.00 93 94 63 63 37 35 36 94 93 119 93 62 119 C C N N H H H C C Cu C N Cu -12.850 2.00 59 A 3.84 3.65 3.61 2.68 2.49 2.32 2.29 2.11 2.11 2.07 2.02 1.99 1.88 1.57 1.54 1.51 1.46 1.45 1.44 1.41 1.19 1.17 1.16 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 P:x P:y P:x P:z P:y P:y P:y P:z P:x P:x P:z P:x P:x S S S S S P:z P:y P:y S P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -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 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 0.67 0.67 64 66 107 108 65 62 76 72 98 104 112 61 65 46 48 40 11 13 74 68 92 64 81 113 C C C C C N C C C C C N C H H H H H C C C C C C -12.681 2.00 60 A 4.18 3.84 3.31 3.15 3.13 3.03 2.60 2.51 1.46 1.34 1.08 1.07 1.06 1.06 1.06 1.05 1.01 1.00 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 S S P:z P:z P:z P:z P:y P:y P:x P:z P:z 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 -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 1.00 76 107 98 81 92 104 40 4 72 74 99 82 89 90 100 91 108 38 C C C C C C H H C C C C C C C C C H -12.492 2.00 61 A 5.94 3.88 3.43 2.97 2.83 2.51 2.26 2.12 2.11 2.07 1.81 1.69 1.57 1.41 1.40 1.32 1.25 1.20 1.18 1.14 1.10 1.08 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 1 1 P:z P:z P:x P:z P:x P:x P:x P:y P:z P:x P:x P:z P:y P:z P:x P:y P:x P:x P:x P:y P:z P:x P:x P:z P:z -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 110 61 111 107 64 108 113 62 109 114 102 111 66 104 69 65 109 62 103 92 112 110 67 70 66 C N C C C C C N C C C C C C C C C N C C C C C C C -12.466 2.00 62 A 4.06 3.51 3.49 2.69 2.54 2.41 1.98 1.89 1.87 1.85 1.77 1.76 1.72 1.69 1.60 1.56 1.45 1.38 1.36 1.33 1.23 1.15 1.11 1.09 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:x P:z P:y P:y P:y P:x P:x P:z P:x P:z P:y P:x P:x P:x P:y S S P:y P:x P:z P:y P:x P:x -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 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 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 1.00 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 61 66 110 109 64 107 110 62 65 111 114 64 106 62 68 98 65 105 92 4 40 76 112 112 69 104 62 N C C C C C C N C C C C C N C C C C C H H C C C C C N -12.410 2.00 63 A 8.26 5.50 5.01 4.57 3.56 3.33 3.26 2.94 2.09 2.08 2.08 2.06 1.92 1.78 1.58 1.54 1.17 1.14 1.12 1.11 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 P:z P:y P:z P:z P:y P:y P:z P:y P:z P:z P:z P:y P:z P:z P:y P:z P:y P:y P:z P:x P:y P:z -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 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 69 71 76 70 75 72 62 73 110 71 81 70 74 86 84 79 85 74 107 111 82 109 C C C C C C N C C C C C C C C C C C C C C C -12.303 2.00 64 A 8.84 7.73 7.16 5.76 4.07 3.13 3.09 3.04 2.92 2.08 1.76 1.67 1.65 1.64 1.50 1.42 1.40 1.35 1.13 1.07 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:x P:y P:y P:x S S P:y S P:x S P:y S P:y S S -5.593 -7.381 -7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -4.834 -7.381 -6.661 11.972 -6.661 -5.593 -14.091 -5.593 -18.911 -6.661 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.00 1.00 0.67 2.00 0.67 2.00 1.00 94 62 63 61 68 93 64 67 66 36 119 62 10 93 37 93 93 66 62 6 C N N N C C C C C H Cu N H C H C C C N H -12.001 2.00 65 A 6.05 4.11 4.08 4.07 3.76 3.68 3.18 3.15 3.12 3.06 3.01 2.87 2.75 2.68 2.66 2.59 2.50 2.49 2.47 2.36 2.28 2.08 2.05 1.70 1.38 1.38 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 S S S S S S S S S S S P:x S P:x S P:x P:x S S S S S S S P:x S P:x -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 -14.091 -5.593 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 0.67 2.00 2.00 1.00 1.00 1.00 1.00 2.00 0.67 2.00 0.67 40 47 42 38 45 98 101 99 97 100 96 98 103 107 105 95 101 106 102 44 43 41 39 104 100 95 113 H H H H H C C C C C C C C C C C C C C H H H H C C C C -11.952 2.00 66 A 6.07 4.14 4.12 3.71 3.68 3.67 3.21 3.19 3.12 3.09 2.96 2.67 2.67 2.66 2.66 2.57 2.50 2.39 2.37 2.20 2.19 2.16 2.15 1.62 1.50 1.41 1.37 1 1 1 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:y P:y S S P:y P:y S S S S S S S S P:y P:y -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 0.67 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 4 32 31 92 27 28 91 90 89 88 86 92 76 83 82 86 87 85 84 34 33 29 30 81 87 73 89 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 -11.922 2.00 67 A 6.37 5.68 5.67 5.30 5.15 4.46 4.18 3.89 3.80 3.60 3.30 2.74 2.73 2.34 1.73 1.72 1.62 1.62 1.50 1.43 1.43 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:x P:x P:x P:x P:z P:x P:x P:x P:y P:x P:x 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 -5.593 -5.593 -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 95 101 99 98 103 96 105 97 104 106 102 100 104 113 114 94 105 100 102 107 97 C C C C C C C C C C C C C C C C C C C C C -11.867 2.00 68 A 6.91 6.37 6.02 5.52 5.30 4.86 4.65 4.10 3.98 3.31 3.08 2.68 2.54 1.85 1.71 1.65 1.65 1.55 1.44 1.37 1.17 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 P:z P:y P:z P:z P:y P:y P:z P:y P:y P:y P:y P:y P:y P:y P:z P:z P:x P:z P:z P:x P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 87 91 86 92 88 82 81 83 90 85 84 89 73 75 89 84 81 90 83 89 90 85 76 C C C C C C C C C C C C C C C C C C C C C C C -11.691 2.00 69 A 12.74 8.04 7.18 6.90 6.32 4.14 4.06 3.96 3.04 2.70 2.41 1.77 1.76 1.72 1.59 1.56 1.50 1.33 1.29 1.26 1.20 1.19 1.15 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 P:x P:y P:x P:y S P:y S P:x P:y P:x P:y P:x P:y P:z P:x D:x2-y2 S S P:z S S P:x P:x S -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -18.911 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -7.381 -5.278 -6.661 -6.661 -7.381 -14.091 -14.091 11.972 -0.001 -6.661 1.00 0.67 0.67 0.67 1.00 0.67 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 2.00 1.00 1.00 1.00 2.00 2.00 0.00 0.00 1.00 63 94 94 93 36 67 63 68 64 66 61 93 63 94 62 119 6 35 63 64 66 93 119 10 N C C C H C N C C C N C N C N Cu H H N C C C Cu H -11.632 2.00 70 A 14.81 12.03 6.57 5.89 4.20 3.20 2.96 2.57 2.49 2.45 1.84 1.75 1.43 1.42 1.34 1.31 1.18 1.12 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y S P:z P:x P:z P:y P:y P:y P:y S P:y P:x D:x2-y2 S P:x S S P:y P:y S -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -7.381 -18.911 -5.593 -5.593 -5.278 -6.661 -5.593 10.544 -6.661 -5.593 -5.593 -18.911 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 2.00 0.67 0.67 2.00 1.00 0.67 0.00 1.00 0.67 0.67 2.00 94 35 94 63 93 93 61 67 63 63 64 93 119 6 94 35 36 107 110 61 C H C N C C N C N N C C Cu H C H H C C N -11.605 2.00 71 A 30.47 16.20 11.65 8.97 7.00 6.74 2.75 2.39 2.24 1.80 1.60 1.29 1 1 1 1 1 1 1 1 2 1 1 2 P:z S P:z P:y P:z S P:y P:x S P:x P:y S -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 10.544 -5.593 -7.381 10.544 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.00 0.67 1.00 0.00 94 37 93 94 63 36 93 93 37 94 63 36 C H C C N H C C H C N H -11.470 2.00 72 A 5.15 4.97 4.77 3.90 3.30 3.00 2.82 2.42 2.26 2.10 1.82 1.77 1.60 1.55 1.53 1.51 1.50 1.49 1.34 1.20 1.15 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x S S P:x S S P:y S P:y P:y S P:x P:x P:x S S D:x2-y2 P:y S P:y P:y -7.381 -5.593 -7.381 -5.593 -6.661 -6.661 -7.381 -18.911 -6.661 -5.593 -18.911 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -18.911 -5.278 -5.593 -6.661 -5.593 -5.593 1.00 0.67 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 2.00 2.00 0.67 1.00 0.67 0.67 62 94 61 68 35 10 63 62 6 67 61 66 64 11 67 69 66 13 63 119 68 44 110 74 N C N C H H N N H C N C C H C C C H N Cu C H C C -11.305 2.00 73 A 6.01 5.49 5.38 4.96 4.76 4.74 4.12 3.68 3.61 3.57 3.55 3.13 3.01 2.54 2.48 2.45 2.15 1.77 1.58 1.54 1.29 1.20 1.18 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 P:z P:x P:x P:z P:y P:x P:x P:z P:y P:x P:x P:z P:z P:z P:z P:x P:x P:z P:y 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 -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 98 96 99 95 101 106 100 104 95 97 103 97 100 105 102 102 105 101 104 113 99 94 96 114 C C C C C C C C C C C C C C C C C C C C C C C C -11.281 2.00 74 A 5.45 5.30 5.24 4.20 4.09 4.03 3.97 3.86 3.74 3.68 3.68 2.83 2.77 2.72 2.63 2.24 1.85 1.78 1.68 1.62 1.52 1.46 1.28 1.18 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 P:y P:z P:y P:x P:y P:x P:y P:z P:y P:y P:z P:y P:z P:y P:z P:z P:z P:y P:z P:z P:y P:z P:x 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 -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 88 92 91 87 85 86 89 87 82 90 81 84 89 73 90 86 83 83 84 91 78 88 81 77 87 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 -11.251 2.00 75 A 2.91 2.86 2.23 2.20 2.08 1.96 1.96 1.85 1.81 1.79 1.75 1.75 1.45 1.37 1.28 1.22 1.20 1.18 1.13 1.12 1.06 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 S S S P:x S P:x S S S S S P:y S P:z P:z S P:z S S S P:z P:z P:x S -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 -5.593 -14.091 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 2.00 0.67 0.67 0.67 2.00 39 41 47 114 45 113 46 48 42 38 95 75 11 99 108 13 103 44 43 101 112 72 101 98 H H H C H C H H H H C C H C C H C H H C C C C C -11.200 2.00 76 A 3.17 3.15 2.96 2.88 2.55 2.03 1.82 1.70 1.70 1.68 1.68 1.68 1.67 1.66 1.54 1.51 1.42 1.41 1.40 1.33 1.28 1.27 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 S S S S P:z P:x P:y S S S S S S P:z P:z P:y P:z P:z P:x P:z P:x P:z P:z S -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -14.091 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 2.00 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 39 41 33 34 99 98 73 42 31 32 95 87 38 97 91 75 96 114 97 90 95 100 89 27 H H H H C C C H H H C C H C C C C C C C C C C H -11.178 2.00 77 A 2.52 2.46 2.25 2.05 1.97 1.95 1.79 1.65 1.64 1.64 1.34 1.30 1.29 1.28 1.27 1.26 1.25 1.23 1.23 1.23 1.22 1.16 1.12 1.11 1.11 1.08 1.07 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 1 1 1 S S P:y S S P:z P:z P:x P:z P:z P:x P:z P:y S P:y S P:y S P:y P:x P:z P:x S S S P:y P:z P:y P:z S P:z -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 -14.091 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 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 2.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 2.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 33 34 92 43 44 91 106 98 90 75 101 114 70 87 85 31 73 32 87 102 89 104 29 104 30 84 73 90 80 76 88 H H C H H C C C C C C C C C C H C H C C C C H C H C C C C C C -11.064 2.00 78 A 4.90 4.72 4.05 4.00 3.15 2.85 2.81 2.75 2.40 1.90 1.88 1.82 1.77 1.40 1.31 1.31 1.13 1.12 1.09 1.09 1.09 1.09 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z P:z P:z S P:y P:y S P:y P:y P:z P:y P:z S S P:y S S S -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 2.00 2.00 0.67 2.00 2.00 2.00 29 30 28 27 85 84 83 82 81 86 73 86 81 78 75 75 114 82 85 118 84 83 76 H H H H C C C C C C C C C C C C C C C C C C C -11.048 2.00 79 A 3.88 2.59 2.51 2.47 2.44 2.16 1.93 1.91 1.84 1.77 1.76 1.69 1.61 1.54 1.35 1.27 1.26 1.19 1.18 1.14 1.10 1.09 1.07 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S S S S P:x P:z P:z P:x P:z P:z P:y P:x P:x S S P:x S P:z S S S S -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -5.593 -6.661 -5.593 -14.091 -6.661 -6.661 -6.661 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 1.00 0.67 2.00 1.00 1.00 1.00 114 113 45 43 48 47 44 117 103 108 118 73 106 75 78 77 55 101 115 46 112 104 41 50 39 C C H H H H H C C C C C C C C C H C C H C C H H H -11.013 2.00 80 A 3.90 3.40 3.19 2.88 2.65 2.34 2.31 2.24 2.15 2.08 1.94 1.77 1.64 1.62 1.53 1.50 1.45 1.32 1.25 1.25 1.23 1.22 1.19 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 1 1 P:x P:y P:x P:x S P:x P:x P:z P:y P:y P:z P:y P:z P:y S P:z P:x P:z P:x P:z P:z P:y S P:x P:y -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -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 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 112 74 113 115 46 116 109 75 77 73 80 78 114 70 13 105 108 113 79 117 102 72 60 111 71 C C C C H C C C C C C C C C H C C C C C C C H C C -10.988 2.00 81 A 4.39 2.69 2.61 2.42 2.34 2.31 2.12 1.94 1.77 1.76 1.63 1.60 1.59 1.59 1.54 1.50 1.45 1.36 1.36 1.35 1.34 1.33 1.31 1.24 1.07 1.06 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x P:z P:y P:z S P:y P:x P:z P:z P:y P:z P:y S P:y P:z P:x P:x P:x P:x P:z P:x P:z P:z P:z S -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 -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 -6.661 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 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 74 70 112 77 109 114 73 75 13 72 108 117 108 79 73 78 48 71 80 118 116 113 115 113 81 111 105 83 21 C C C C C C C C H C C C C C C C H C C C C C C C C C C C H -10.914 2.00 82 A 4.64 3.16 3.12 3.09 3.05 2.80 2.76 2.57 2.53 2.51 2.46 2.38 2.19 1.84 1.81 1.56 1.54 1.43 1.43 1.36 1.33 1.31 1.26 1.24 1.22 1.17 1.14 1.09 1.07 1.05 1.01 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 P:x P:z P:x P:z P:x S P:z S S P:y P:y P:z S P:y S S S S P:x P:z P:x P:z P:x P:x S S P:y P:z S P:z P:x P:z S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 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 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 0.67 0.67 1.00 79 73 78 80 77 24 75 23 19 115 118 113 17 116 2 58 56 51 98 114 107 117 95 80 11 46 117 108 69 116 75 72 48 C C C C C H C H H C C C H C H H H H C C C C C C H H C C C C C C H -10.872 2.00 83 A 4.60 4.57 3.11 2.94 2.91 2.84 2.70 2.53 2.40 2.32 2.17 2.08 1.99 1.82 1.76 1.72 1.60 1.56 1.39 1.35 1.32 1.27 1.10 1.08 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 P:x P:y P:y S P:y P:y S P:x P:z P:z P:y P:x P:y S S S P:x P:x S P:x P:x P:x P:y S S P:x P:y -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 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -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 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 114 118 75 51 117 115 56 77 113 73 116 78 73 58 2 17 113 117 19 79 116 118 78 50 23 68 80 C C C H C C H C C C C C C H H H C C H C C C C H H C C -10.787 2.00 84 A 7.81 6.77 4.37 4.31 3.77 3.75 3.55 3.36 3.34 3.12 3.08 2.96 2.93 2.81 2.71 2.70 2.70 2.31 2.11 2.10 2.02 1.78 1.46 1.35 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 S P:z P:z S S P:x S S P:z P:x S P:z S P:x P:y P:y P:x P:x P:x -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 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 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 96 99 106 38 102 41 103 100 44 47 100 42 43 105 97 45 97 39 102 105 102 105 103 106 C C C H C H C C H H C H H C C H C H C C C C C C -10.771 2.00 85 A 2.44 2.42 2.22 2.14 1.86 1.85 1.78 1.77 1.77 1.71 1.66 1.65 1.62 1.60 1.57 1.55 1.54 1.52 1.44 1.41 1.41 1.40 1.37 1.36 1.26 1.23 1.19 1.18 1.18 1.17 1.13 1.09 1.09 1.07 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:z P:y P:z P:x P:y P:z P:x P:x P:x P:x P:x P:y P:y P:x P:x S P:x S P:z S P:z S P:z P:z S P:z P:x P:z S P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 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 1.00 0.67 0.67 92 118 76 87 98 107 100 86 73 78 81 97 77 95 66 79 110 69 62 101 68 17 104 51 106 39 114 42 108 80 4 72 61 111 19 67 74 C C C C C C C C C C C C C C C C C C N C C H C H C H C H C C H C N C H C C -10.745 2.00 86 A 7.16 6.15 5.43 4.96 4.69 4.49 4.43 4.34 4.31 4.17 3.82 3.65 3.32 3.12 2.91 2.80 2.62 2.50 1.82 1.72 1.54 1.45 1.43 1.42 1.39 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y S P:y P:z S P:z S S P:z S S S S P:z P:y P:x P:y P:y P:x P:x P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -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 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 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 88 91 85 89 89 32 90 82 31 90 33 34 84 30 29 27 28 83 84 83 83 82 91 88 84 85 C C C C C H C C H C H H C H H H H C C C C C C C C C -10.715 2.00 87 A 4.98 3.55 2.94 2.69 2.58 2.39 2.37 2.26 2.16 2.10 2.08 1.92 1.85 1.73 1.54 1.52 1.43 1.38 1.22 1.19 1.18 1.17 1.10 1.08 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 1 1 P:x P:y S P:x S P:z P:x S S P:z P:z P:z P:z P:y P:x P:z P:y P:z P:y P:z P:x P:y S P:z S P:y P:y S -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 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 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 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 79 115 23 80 2 68 75 58 24 116 77 67 113 75 78 110 116 71 114 69 113 117 17 74 19 79 118 9 C C H C H C C H H C C C C C C C C C C C C C H C H C C H -10.632 2.00 88 A 5.65 4.70 4.23 3.77 3.69 3.57 3.55 3.54 3.53 3.42 3.41 3.40 3.15 2.88 2.74 2.70 2.58 2.32 2.13 2.08 2.07 2.00 1.87 1.87 1.70 1.53 1.47 1.40 1 1 1 1 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:x P:y P:x P:z S P:y S S S P:z P:z S S S S P:x P:z P:x P:y P:y P:y P:x P:z P:y P:x -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 -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 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 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 99 96 103 97 102 100 97 45 105 47 41 39 106 100 38 42 43 44 103 105 106 96 103 106 105 102 99 102 C C C C C C C H C H H H C C H H H H C C C C C C C C C C -10.599 2.00 89 A 5.05 2.84 2.57 2.04 2.03 1.97 1.95 1.94 1.94 1.91 1.78 1.75 1.74 1.64 1.60 1.59 1.58 1.49 1.39 1.37 1.34 1.31 1.29 1.26 1.25 1.20 1.15 1.14 1.13 1.11 1.09 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z S P:x S S S P:z S P:z P:x P:y S P:z P:z S P:y P:y P:y P:y S P:z P:z P:y P:x S P:y P:x S P:z S -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 68 118 115 116 58 83 9 8 51 66 2 82 84 117 28 91 113 27 90 89 116 82 56 85 88 114 88 34 85 118 33 110 29 C C C C H C H H H C H C C C H C C H C C C C H C C C C H C C H C H -10.590 2.00 90 A 15.99 7.71 6.37 6.29 3.99 3.34 2.33 2.26 2.07 1.84 1.72 1.70 1.67 1.66 1.55 1.54 1.48 1.44 1.39 1.31 1.23 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 P:z P:z S S P:z P:z P:z P:x P:x P:x S S P:z S S P:z P:z S S P:z P:z P:x P:y -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 67 64 5 3 68 66 65 79 78 77 24 19 61 17 8 73 77 9 23 80 62 67 80 C C H H C C C C C C H H N H H C C H H C N C C -10.581 2.00 91 A 4.27 4.19 3.95 3.04 2.64 2.48 2.45 2.44 2.28 2.27 2.05 2.04 2.04 2.03 2.00 1.97 1.97 1.85 1.67 1.62 1.50 1.48 1.46 1.44 1.43 1.39 1.39 1.22 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 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z S P:z S P:z P:y S S S P:y P:z P:x S S P:z P:x S S P:z P:y S P:x P:z P:x P:y P:x 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 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 82 68 85 91 83 30 84 27 88 90 28 33 29 89 90 84 34 8 66 83 9 32 89 118 31 88 77 91 115 79 85 C C C C C H C H C C H H H C C C H H C C H H C C H C C C C C C -10.443 2.00 92 A 5.15 4.36 3.73 3.70 3.07 2.66 2.64 2.62 2.48 2.41 2.39 2.39 2.14 1.91 1.89 1.53 1.50 1.44 1.43 1.40 1.38 1.29 1.27 1.25 1.21 1.20 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 1 1 1 1 P:y P:z P:y P:z P:x P:x P:z P:y P:y P:z P:z P:x P:x P:x P:y S S S P:y P:z P:y P:y S P:z S S S P:x S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 113 115 109 116 73 70 78 68 67 77 79 75 71 69 110 60 57 65 80 118 114 111 5 80 9 22 7 67 26 C C C C C C C C C C C C C C C H H C C C C C H C H H H C H -10.355 2.00 93 A 14.59 11.30 7.05 5.59 4.94 4.63 3.86 3.00 2.05 1.65 1.60 1.52 1.43 1.43 1.40 1.17 1.12 1.11 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S P:z S P:z P:z P:x P:x S P:z P:x P:x P:z P:z S P:z P:y -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 0.67 0.67 1.00 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 0.67 1.00 0.67 0.67 68 67 8 3 9 66 5 64 78 77 68 19 62 67 79 61 117 56 80 118 C C H H H C H C C C C H N C C N C H C C -10.320 2.00 94 A 4.26 3.87 2.79 2.54 2.48 2.23 2.20 2.15 2.01 1.96 1.88 1.84 1.66 1.62 1.54 1.47 1.46 1.42 1.14 1.05 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 P:x S P:y P:y P:x P:y P:y P:y P:y P:x S P:x P:x S P:y P:x S P:y P:z P:x P:x P:x -5.593 -6.661 -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 -5.593 -5.593 -5.593 -5.593 -5.593 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 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 65 7 92 68 98 87 81 86 65 95 4 101 67 40 74 104 10 72 78 108 109 73 C H C C C C C C C C H C C H C C H C C C C C -10.250 2.00 95 A 6.77 6.33 5.90 3.79 3.08 2.86 2.79 2.78 2.64 2.39 1.94 1.86 1.75 1.64 1.57 1.49 1.48 1.48 1.40 1.37 1.27 1.27 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 P:y P:z P:z P:y P:x P:z P:x P:z S P:z S P:x P:z P:x P:y S P:z P:y S P:x S P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -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 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 113 116 115 109 73 78 75 79 60 77 59 70 117 71 114 57 80 111 22 67 6 118 80 65 C C C C C C C C H C H C C C C H C C H C H C C C -10.118 2.00 96 A 8.42 6.26 6.12 5.03 4.02 3.52 3.37 3.20 2.38 2.31 1.92 1.76 1.64 1.61 1.59 1.57 1.54 1.45 1.40 1.37 1.31 1.31 1.30 1.26 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:z P:x S S S S P:y S P:z P:y P:x S S P:x P:z P:x P:z P:z S -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 114 118 117 115 113 116 117 55 54 52 53 117 56 78 111 118 57 1 109 63 73 67 77 60 C C C C C C C H H H H C H C C C H H C N C C C H -9.989 2.00 97 A 5.86 4.10 3.44 3.19 2.37 2.25 2.12 2.03 1.90 1.73 1.72 1.62 1.62 1.44 1.37 1.36 1.32 1.28 1.24 1.24 1.14 1.14 1.10 1.08 1.08 1.07 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 P:z P:x P:z P:x P:z S S P:y P:z P:y P:y S P:y P:x S S P:x S P:z S P:z P:x P:x P:x P:y P:z P:x S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -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 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 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 78 73 77 75 80 20 15 70 79 79 80 21 72 66 19 13 80 25 70 26 68 98 72 81 92 75 83 9 C C C C C H H C C C C H C C H H C H C H C C C C C C C H -9.970 2.00 98 A 3.54 2.73 2.69 2.69 2.03 1.95 1.86 1.86 1.84 1.81 1.66 1.65 1.63 1.57 1.50 1.44 1.39 1.30 1.28 1.27 1.24 1.23 1.10 1.09 1.08 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 1 1 1 1 1 P:z P:x P:y P:y S P:x P:z S P:z P:y P:x P:z P:x P:x P:x S P:y P:y S P:z S P:y S P:x S S P:x P:y -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 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -7.381 -6.661 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 79 75 80 71 22 111 118 26 78 74 73 80 98 112 68 11 67 92 40 77 48 114 4 61 16 52 117 64 C C C C H C C H C C C C C C C H C C H C H C H N H H C C -9.763 2.00 99 A 11.53 11.18 5.67 5.65 3.61 2.35 2.16 2.08 1.90 1.36 1.23 1.11 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S S S S S S S P:z P:y P:x P:y -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 0.67 0.67 67 68 6 10 5 9 65 8 3 67 95 105 92 C C H H H H C H H C C C C -9.750 2.00 100 A 5.93 5.79 4.31 3.80 3.75 3.50 2.94 2.91 2.86 2.62 2.47 2.46 2.44 2.17 2.14 2.13 1.93 1.87 1.74 1.56 1.54 1.31 1.31 1.29 1.21 1.12 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:x P:x P:y P:y P:y P:z P:y P:z P:y P:y S S P:z P:y P:x S P:z P:z P:x P:z 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 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 95 101 100 106 103 97 102 67 96 105 99 104 104 106 102 98 46 3 101 68 105 48 102 117 96 103 6 111 C C C C C C C C C C C C C C C C H H C C C H C C C C H C -9.703 2.00 101 A 5.22 4.75 3.88 3.06 3.05 2.69 2.61 2.52 2.30 2.16 2.15 2.10 2.10 2.03 1.97 1.77 1.72 1.72 1.65 1.63 1.58 1.57 1.56 1.55 1.43 1.37 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:x P:x P:x P:x P:x P:x P:x S S P:z P:x P:z S P:x P:z P:y P:y P:z S P:x P:x P:y P:z P:y P:z P:z P:z P:x -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 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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 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 87 86 89 85 90 88 82 11 13 80 92 68 18 91 78 84 83 72 25 84 81 77 85 78 81 74 87 83 C C C C C C C H H C C C H C C C C C H C C C C C C C C C -9.682 2.00 102 A 15.38 7.65 5.02 2.68 2.49 2.29 2.17 2.05 1.76 1.63 1.62 1.52 1.44 1.40 1.36 1.35 1.34 1.28 1.26 1.23 1.20 1.17 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 S P:x P:y P:x P:x P:y P:y P:y P:x S S P:x P:z P:y P:z P:x P:z P:y D:xy P:y P:x S S P:y -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -7.381 -14.091 -14.091 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -5.278 -5.593 -5.593 -6.661 -6.661 -5.593 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 2.00 2.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 1.00 1.00 0.67 7 65 65 68 61 67 62 110 62 64 66 69 65 63 77 64 116 61 119 79 118 59 16 66 H C C C N C N C N C C C C N C C C N Cu C C H H C -9.656 2.00 103 A 3.35 3.30 2.75 2.62 2.60 2.45 2.40 2.30 2.27 2.21 1.92 1.87 1.74 1.72 1.72 1.70 1.66 1.61 1.61 1.60 1.57 1.53 1.47 1.47 1.47 1.41 1.41 1.34 1.28 1.25 1.25 1.15 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:x P:z P:x P:x P:z P:x S P:x P:z P:x P:z P:z P:x S P:x P:x S S P:x P:z S S P:y P:z P:y S S S P:z -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 -5.593 -6.661 -5.593 -5.593 -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 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 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 87 78 89 85 115 112 90 86 108 117 55 88 107 118 117 74 91 46 82 84 48 60 92 76 20 54 80 86 83 18 25 53 72 C C C C C C C C C C H C C C C C C H C C H H C C H H C C C H H H C -9.577 2.00 104 A 4.59 4.09 3.90 3.45 3.04 2.70 2.69 2.65 2.61 2.53 2.51 2.35 2.16 2.03 1.81 1.79 1.72 1.69 1.66 1.50 1.36 1.20 1.17 1.12 1.05 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 P:z P:y P:z S P:z P:x S S S P:z S P:z P:z P:x P:z S S P:z S P:y S P:y P:y P:y S S P:y -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 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 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 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 108 78 112 48 74 117 18 46 55 117 13 107 72 118 76 11 25 80 54 77 53 97 95 100 20 16 99 C C C H C C H H H C H C C C C H H C H C H C C C H H C -9.534 2.00 105 A 7.83 7.12 4.97 4.47 3.69 2.91 2.81 2.47 2.45 2.42 2.41 2.28 2.15 2.10 1.99 1.73 1.39 1.34 1.34 1.33 1.22 1.12 1.12 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:y P:x P:y P:y P:y P:y P:y P:y P:y P:y P:y S S S P:y P:z P:x P:x P:y P:y -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 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 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 1.00 1.00 0.67 0.67 0.67 0.67 0.67 115 116 1 59 104 118 107 99 97 95 100 112 98 108 96 53 60 57 63 107 105 117 102 103 C C H H C C C C C C C C C C C H H H N C C C C C -9.474 2.00 106 A 7.39 4.51 4.22 4.15 4.08 3.45 2.88 2.84 2.60 2.36 2.03 2.01 1.87 1.86 1.62 1.51 1.46 1.44 1.27 1.25 1.12 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 P:y S P:y P:y P:y P:x S S S P:x P:x S P:x P:x P:x P:x P:x P:y P:x P:y P:x P:x P:z P:y -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 79 21 80 77 78 81 16 20 26 74 76 22 91 90 89 87 92 104 88 83 82 84 76 92 C H C C C C H H H C C H C C C C C C C C C C C C -9.424 2.00 107 A 9.83 6.21 4.30 4.07 3.72 3.64 3.39 3.06 2.72 2.57 2.50 2.20 2.18 2.09 1.94 1.80 1.66 1.61 1.57 1.41 1.38 1.23 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y S P:y S P:y P:y P:y P:y P:y P:y P:y P:y S P:x P:y P:y P:x P:z P:z P:y -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 0.67 1.00 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 1.00 0.67 0.67 0.67 0.67 116 115 59 104 57 98 1 96 99 100 97 95 105 103 106 60 81 102 63 117 105 103 107 C C H C H C H C C C C C C C C H C C N C C C C -9.374 2.00 108 A 4.45 3.27 2.92 2.82 2.71 2.34 2.26 1.79 1.70 1.69 1.69 1.61 1.46 1.36 1.36 1.35 1.35 1.34 1.31 1.31 1.30 1.24 1.23 1.22 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:x P:x P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y P:x P:x P:x P:x P:x P:x P:x P:x S -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 104 107 40 98 81 102 106 80 63 92 77 103 91 79 105 68 100 82 83 88 90 84 85 89 26 C C H C C C C C N C C C C C C C C C C C C C C C H -9.368 2.00 109 A 3.76 3.61 3.15 2.75 2.72 2.48 2.30 2.27 2.11 1.98 1.97 1.93 1.82 1.82 1.79 1.69 1.59 1.58 1.50 1.42 1.42 1.37 1.36 1.33 1.32 1.22 1.20 1.19 1.17 1.16 1.16 1.13 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:x P:x S P:z P:x P:y P:x S S P:x S P:z P:z S P:y P:z P:x P:x P:x S P:y P:x P:x P:z P:y P:x S P:x S S P:z P:x P:y P:x -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -7.381 -5.593 -6.661 -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 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 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 1.00 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 0.67 1.00 1.00 0.67 0.67 0.67 0.67 115 118 52 118 116 79 92 1 22 88 53 63 79 48 80 112 82 81 83 21 63 89 91 108 81 104 57 90 60 26 107 87 77 117 C C H C C C C H H C H N C H C C C C C H N C C C C C H C H H C C C C -9.333 2.00 110 A 4.34 4.05 3.79 3.01 2.93 2.71 2.68 2.41 2.39 2.36 2.25 2.09 1.97 1.91 1.48 1.42 1.36 1.26 1.12 1.09 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y S S P:y P:y S P:z S S P:y P:y P:y P:z S P:x P:z S S P:x P:x P:x -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 118 117 81 52 54 76 77 4 118 15 53 84 85 92 63 46 67 108 30 55 88 92 82 C C C H H C C H C H H C C C N H C C H H C C C -9.313 2.00 111 A 9.13 8.93 5.78 5.32 2.87 2.70 2.40 2.36 2.18 1.79 1.68 1.64 1.63 1.40 1.30 1.24 1.24 1.13 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S S P:y S P:x S P:x S S S P:y P:y S P:x P:y P:y P:x -5.593 -5.593 -6.661 -6.661 -7.381 -6.661 -5.593 -6.661 -7.381 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 1.00 1.00 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 67 68 6 10 61 5 117 9 62 8 54 3 65 80 57 118 78 66 116 C C H H N H C H N H H H C C H C C C C -9.271 2.00 112 A 6.12 5.04 4.81 3.60 2.84 2.75 2.49 2.27 2.05 1.87 1.49 1.45 1.41 1.38 1.34 1.15 1.07 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 P:y S P:x S P:y P:x P:x D:x2-y2 P:y S P:x P:y P:y P:x S S P:y P:y S S -5.593 -6.661 -5.593 -6.661 -7.381 -7.381 -5.593 -5.278 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 0.67 1.00 0.67 1.00 1.00 1.00 0.67 2.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 68 10 67 6 63 62 117 119 78 54 115 80 61 104 55 9 81 92 26 25 C H C H N N C Cu C H C C N C H H C C H H -9.240 2.00 113 A 9.74 5.23 3.88 3.58 3.40 3.23 3.21 2.92 2.77 2.74 2.62 2.37 2.33 2.31 2.29 2.03 1.74 1.35 1.18 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 P:y S P:y P:z P:y P:z S S S P:y P:y S S P:z S P:z P:z S S P:x P:z -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -6.661 -5.593 -7.381 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 77 15 78 72 80 63 16 13 20 79 63 22 26 74 11 79 76 21 52 118 93 C H C C C N H H H C N H H C H C C H H C C -9.208 2.00 114 A 23.86 7.77 3.20 3.08 2.61 2.57 2.47 2.12 1.65 1.43 1.36 1.34 1.26 1.25 1.20 1.14 1.11 1.10 1.04 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 P:z P:y S S S P:z P:x S P:x P:z S P:x P:y P:z S P:y -7.381 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -7.381 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 63 93 35 94 63 78 36 7 57 118 65 20 116 93 11 110 65 116 18 62 N C H C N C H H H C C H C C H C C C H N -9.179 2.00 115 A 28.78 10.67 4.46 4.18 2.17 2.14 1.80 1.79 1.69 1.67 1.59 1.29 1.11 1.10 1.06 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z P:y D:xz P:y P:y P:y P:y P:x S P:z P:y P:y S S -7.381 -5.593 -6.661 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -7.381 -7.381 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 1.00 0.67 1.00 0.67 0.67 2.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 63 93 37 94 116 119 113 77 118 63 63 36 72 80 79 15 11 N C H C C Cu C C C N N H C C C H H -8.958 2.00 116 A 4.81 3.96 3.95 3.59 2.65 2.53 2.41 2.12 2.09 1.99 1.70 1.68 1.58 1.57 1.48 1.45 1.34 1.26 1.23 1.20 1.19 1.15 1.11 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 P:y P:z P:z S S P:y P:z P:y P:x P:x P:x P:y S P:x P:x S P:x S S P:x P:x P:y P:x P:y P:z -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 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 0.67 0.67 0.67 0.67 63 79 77 22 15 69 71 93 62 70 79 61 10 69 68 7 74 23 17 76 110 65 67 107 75 N C C H H C C C N C C N H C C H C H H C C C C C C -8.909 2.00 117 A 3.85 3.57 3.55 2.38 2.18 2.17 2.01 1.99 1.92 1.77 1.72 1.69 1.64 1.61 1.45 1.40 1.36 1.35 1.34 1.28 1.27 1.24 1.24 1.18 1.18 1.14 1.14 1.12 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:z S P:y P:z P:y P:y S P:y P:y P:y P:z P:z S P:z S S P:y P:x P:x P:x P:z P:y P:z P:x P:z P:y P:y P:x P:y P:y -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -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 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 118 52 107 116 112 101 51 108 118 109 111 77 57 102 58 22 105 110 76 79 79 110 106 70 108 111 103 74 98 99 C H C C C C H C C C C C H C H H C C C C C C C C C C C C C C -8.880 2.00 118 A 5.28 5.00 4.81 4.74 4.61 3.88 3.87 3.66 3.60 3.54 3.47 2.68 2.49 2.39 2.34 2.32 2.01 1.84 1.75 1.71 1.70 1.64 1.34 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:z P:z P:z P:z S S P:z S S S P:z S P:z S P:z P:z P:z P:y P:y P:z -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 98 41 38 97 99 95 104 96 39 42 100 47 44 45 105 43 103 57 101 106 116 103 105 102 C H H C C C C C H H C H H H C H C H C C C C C C -8.840 2.00 119 A 5.75 5.03 4.76 4.29 4.18 4.02 3.98 3.95 3.92 3.86 3.75 3.03 2.84 2.77 2.63 2.61 2.40 2.34 1.92 1.80 1.80 1.64 1.62 1.54 1.21 1.19 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S P:z S P:z P:z P:z P:z S S P:z S S P:z P:z P:z P:x P:z P:x P:x P:x S P:z P:z -5.593 -6.661 -6.661 -5.593 -6.661 -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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 0.67 1.00 1.00 0.67 1.00 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 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 92 34 31 81 33 90 32 91 88 87 89 28 27 83 29 30 82 85 84 82 86 90 83 91 15 74 72 C H H C H C H C C C C H H C H H C C C C C C C C H C C -8.784 2.00 120 A 3.62 3.57 3.35 3.33 3.32 3.07 2.96 2.68 2.63 2.36 2.11 2.07 2.07 1.90 1.59 1.57 1.56 1.41 1.22 1.13 1.12 1.07 1.05 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 P:x S P:x P:x P:x P:z P:x P:x P:x S S P:z S S P:y P:z S P:y P:y S S P:x P:z S P:y -5.593 -6.661 -5.593 -5.593 -5.593 -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 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 0.67 1.00 0.67 0.67 0.67 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 0.67 1.00 1.00 0.67 0.67 1.00 0.67 100 40 98 96 95 117 99 101 97 55 60 115 39 42 107 80 2 101 111 19 56 106 114 25 112 C H C C C C C C C H H C H H C C H C C H H C C H C -8.736 2.00 121 A 3.12 3.05 2.96 2.89 2.85 2.83 2.51 2.47 2.34 2.29 2.29 2.16 2.13 2.04 2.02 2.01 1.99 1.97 1.89 1.88 1.87 1.86 1.75 1.75 1.44 1.42 1.29 1.21 1.17 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:y S P:y P:x P:x S S P:y P:x P:x S P:x P:x P:y P:z P:y S P:x P:x P:x S P:x P:x P:y S P:x S -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -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 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 0.67 0.67 0.67 0.67 1.00 0.67 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 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 80 89 87 92 4 88 101 95 25 40 91 96 86 18 100 76 90 78 86 33 97 99 98 32 71 74 85 19 72 24 C C C C H C C C H H C C C H C C C C C H C C C H C C C H C H -8.655 2.00 122 A 4.40 3.30 3.19 2.87 2.69 2.52 2.50 2.22 1.96 1.96 1.62 1.55 1.53 1.48 1.31 1.27 1.18 1.15 1.14 1.13 1.12 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:y P:y P:y S P:x P:y P:y P:y P:y P:y P:y S P:y P:y P:x S P:x S P:y P:x P:y S P:y -5.593 -5.593 -7.381 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -4.834 -5.593 -5.593 -5.593 -6.661 -7.381 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 86 87 61 4 62 88 90 91 89 82 83 34 92 84 101 31 77 119 107 76 85 27 63 C C N H N C C C C C C H C C C H C Cu C C C H N -8.584 2.00 123 A 3.55 3.55 3.43 3.03 2.49 2.39 1.91 1.81 1.75 1.72 1.56 1.55 1.52 1.45 1.44 1.36 1.34 1.29 1.21 1.20 1.17 1.16 1.08 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:z P:z P:z P:z S P:z P:x S P:x P:z S P:z P:z P:x S P:x P:x S S P:x P:x S P:x -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -7.381 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 114 117 118 115 113 55 61 76 56 111 116 49 111 62 68 52 107 101 59 1 95 104 2 62 C C C C C H N C H C C H C N C H C C H H C C H N -8.574 2.00 124 A 5.27 3.94 3.94 3.65 3.58 3.02 2.75 2.73 2.11 1.89 1.84 1.65 1.60 1.58 1.50 1.42 1.37 1.30 1.29 1.21 1.17 1.16 1.11 1.10 1.08 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:x P:z S S S S D:xz P:x P:y S S P:y S S P:x P:y P:y P:x P:y P:y P:y P:x -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -6.661 -6.661 -6.661 -6.661 -5.278 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 2.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 62 65 66 68 61 64 62 67 9 5 8 14 119 77 116 2 19 70 3 26 109 61 115 78 75 80 113 73 N C C C N C N C H H H H Cu C C H H C H H C N C C C C C C -8.552 2.00 125 A 2.92 2.77 2.69 2.69 2.68 2.68 2.64 2.49 2.45 2.38 2.20 2.12 2.11 2.09 2.02 1.96 1.91 1.83 1.73 1.56 1.40 1.38 1.28 1.12 1.11 1.10 1.07 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 S P:z S S P:z P:z P:z S P:z P:z P:z P:z P:z S P:z S S S P:z P:y P:z P:y P:z P:z P:z P:y P:z P:z -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 45 99 38 41 100 97 95 43 102 96 103 106 105 42 101 39 47 44 98 104 61 101 62 104 80 98 79 75 H C H H C C C H C C C C C H C H H H C C N C N C C C C C -8.490 2.00 126 A 3.02 2.77 2.62 2.55 2.45 2.43 2.36 2.33 2.29 2.29 2.21 2.07 2.04 2.03 1.93 1.93 1.92 1.83 1.83 1.74 1.73 1.73 1.68 1.56 1.48 1.46 1.29 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y P:z P:z P:z P:x P:z P:z P:z S P:z S P:z P:z P:x P:z S P:z S P:z P:z S P:x S P:x P:y P:z -6.661 -6.661 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 17 27 30 61 86 83 84 78 82 77 85 34 91 31 90 89 62 87 28 73 29 81 88 32 77 33 73 70 92 H H H N C C C C C C C H C H C C N C H C H C C H C H C C C -8.476 2.00 127 A 3.27 2.52 2.19 2.06 1.80 1.75 1.73 1.59 1.47 1.45 1.39 1.32 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y S P:z P:z P:z S P:z S S S P:x S -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -7.381 -6.661 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 78 80 61 19 75 73 79 25 117 28 29 24 62 20 C C N H C C C H C H H H N H -8.438 2.00 128 A 8.72 6.84 6.65 5.27 5.24 4.92 4.73 4.68 4.20 3.54 3.25 2.70 2.39 2.22 2.17 1.79 1.53 1.47 1.30 1.29 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:x P:z P:x S P:x S P:y P:z P:y S P:y S P:z P:z P:z -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 79 23 24 77 78 80 80 75 17 73 19 118 63 117 51 114 56 75 93 79 C H H C C C C C H C H C N C H C H C C C -8.348 2.00 129 A 8.01 7.72 7.01 5.81 5.31 4.72 3.34 3.20 3.00 2.91 2.77 2.55 2.04 1.90 1.90 1.88 1.67 1.23 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S P:y S S P:y P:x P:z P:x P:z P:y P:x S S P:y 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 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -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 1.00 0.67 0.67 1.00 1.00 0.67 1.00 118 117 51 114 56 115 2 58 116 78 117 77 63 113 73 17 19 109 53 C C H C H C H H C C C C N C C H H C H -8.318 2.00 130 A 7.08 5.95 5.12 4.91 4.51 3.47 2.86 2.37 2.13 1.99 1.92 1.51 1.36 1.26 1.25 1.24 1.23 1.20 1.17 1.14 1.06 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:y S P:y P:y P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:x P:y P:x P:x P:x -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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 115 116 113 58 107 2 112 117 76 108 114 80 74 102 118 72 106 77 75 111 73 78 79 C C C H C H C C C C C C C C C C C C C C C C C -8.254 2.00 131 A 7.13 5.68 5.65 4.91 3.03 3.01 2.60 2.34 2.31 2.26 2.25 2.17 1.99 1.91 1.73 1.59 1.52 1.49 1.40 1.38 1.32 1.30 1.18 1.10 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:y S P:y P:x P:y P:x S S P:x S P:x P:x S P:x P:z P:y P:z S S P:x P:x S -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 80 79 75 23 117 24 118 76 114 78 12 51 113 49 73 77 56 72 61 73 62 16 17 116 115 20 C C C H C H C C C C H H C H C C H C N C N H H C C H -8.204 2.00 132 A 4.73 4.35 3.71 3.48 3.21 2.91 2.61 2.46 2.40 2.19 2.08 1.88 1.88 1.73 1.49 1.42 1.40 1.39 1.31 1.31 1.30 1.28 1.20 1.18 1.18 1.17 1.15 1.13 1.09 1.04 1.04 1.02 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 1 1 1 1 S P:y P:x S S P:x D:x2-y2 P:x P:y S P:y P:x P:y S P:x S P:z P:z P:y P:x S P:z D:yz P:x P:z S P:y P:z P:x P:x P:x P:x P:y P:y -6.661 -7.381 -5.593 -6.661 -6.661 -5.593 -5.278 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -7.381 -7.381 -5.593 -5.593 -6.661 -5.593 -5.278 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.00 1.00 0.67 1.00 1.00 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 50 61 114 14 54 117 119 62 75 26 67 78 80 53 118 17 62 61 64 68 21 113 119 73 111 3 66 67 77 109 65 110 79 115 H N C H H C Cu N C H C C C H C H N N C C H C Cu C C H C C C C C C C C -8.132 2.00 133 A 4.51 3.07 2.53 2.48 2.41 2.40 2.40 2.38 2.14 2.11 2.09 2.05 2.00 1.98 1.95 1.94 1.94 1.87 1.77 1.75 1.74 1.69 1.67 1.65 1.54 1.54 1.22 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 S P:x P:y P:x P:y P:y S P:y S P:y S P:x S P:x P:y P:z P:x P:y S P:x P:y P:y P:x P:z P:x P:y P:y P:x -5.278 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -5.593 2.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 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 0.67 1.00 0.67 1.00 0.67 0.67 119 12 68 107 77 73 115 20 116 49 67 19 78 2 66 78 62 76 112 1 62 64 113 73 61 74 61 72 113 Cu H C C C C C H C H C H C H C C N C C H N C C C N C N C C -7.915 2.00 134 A 8.38 4.69 4.38 4.31 3.33 3.25 2.75 2.69 2.65 2.48 2.34 2.23 2.16 2.07 1.87 1.86 1.82 1.75 1.66 1.54 1.53 1.49 1.27 1.24 1.13 1.12 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S P:z P:z P:x P:z P:y S P:z S P:z S P:y S P:x P:y S P:z P:y P:z S P:z P:z S P:z P:y -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 12 73 49 16 20 73 62 113 77 75 14 65 59 66 50 77 1 114 78 21 64 79 113 26 61 69 53 79 80 H C H H H C N C C C H C H C H C H C C H C C C H N C H C C -7.904 2.00 135 A 9.88 8.23 4.11 3.72 3.66 3.30 2.77 2.70 2.54 2.43 2.14 1.90 1.66 1.60 1.55 1.42 1.39 1.37 1.27 1.19 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 S P:x S S P:x S P:y P:x P:x P:x S P:x P:y P:x P:x P:x S S P:y P:y P:x P:x -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 50 114 53 54 118 14 75 117 113 112 49 109 61 111 107 108 21 12 73 79 104 110 H C H H C H C C C C H C N C C C H H C C C C -7.837 2.00 136 A 5.37 4.52 3.83 3.05 2.85 2.63 2.61 2.38 2.37 2.36 2.26 2.10 1.99 1.98 1.87 1.68 1.66 1.56 1.51 1.46 1.42 1.39 1.33 1.32 1.27 1.27 1.25 1.22 1.13 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z P:z P:y S P:z P:z P:z S S P:x P:z P:z P:y P:z P:z S P:z S S P:y P:z P:z S P:x S P:y P:z P:z S -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 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 14 75 73 79 79 21 113 75 70 50 26 114 69 77 80 71 78 18 115 13 49 70 118 116 53 118 15 74 114 61 24 H C C C C H C C C H H C C C C C C H C H H C C C H C H C C N H -7.802 2.00 137 A 5.62 3.37 3.29 3.14 2.67 2.58 2.41 2.23 1.64 1.45 1.27 1.23 1.21 1.18 1.17 1.17 1.17 1.14 1.12 1.08 1.08 1.04 1.04 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 S S P:x D:x2-y2 S P:y S S P:z P:x S P:y P:x P:y P:z P:x S P:y S S P:z P:y P:y P:x P:z P:y -6.661 -6.661 -5.593 -5.278 -6.661 -5.593 -6.661 -6.661 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -7.381 1.00 1.00 0.67 2.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 49 14 113 119 12 75 59 1 71 62 25 73 74 74 75 115 26 67 22 16 61 71 116 108 113 61 H H C Cu H C H H C N H C C C C C H C H H N C C C C N -7.773 2.00 138 A 5.36 4.92 4.80 4.38 3.99 3.35 2.82 2.66 2.66 2.55 2.25 2.17 1.92 1.91 1.84 1.81 1.79 1.64 1.62 1.53 1.41 1.34 1.34 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 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z S P:z S S P:z S P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -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 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 111 114 109 113 110 65 71 70 118 115 66 64 55 75 116 48 107 60 52 117 46 73 69 112 C C C C C C C C C C C C H C C H C H H C H C C C -7.392 2.00 139 A 11.19 10.18 8.54 7.67 4.60 4.12 3.95 3.89 3.07 2.51 2.29 2.02 1.86 1.54 1.49 1.22 1.19 1.07 1.04 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:z P:z P:y P:y P:y P:z P:y P:y P:y P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 98 95 104 101 99 97 105 103 101 104 111 110 109 95 61 106 100 104 108 C C C C C C C C C C C C C C N C C C C -7.368 2.00 140 A 9.33 8.71 8.35 7.89 4.03 3.72 3.52 3.44 2.78 2.39 1.85 1.81 1.75 1.73 1.63 1.60 1.39 1.27 1.19 1.13 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:z P:x P:z P:x P:y P:z 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 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 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 0.67 0.67 0.67 1.00 92 81 87 86 91 82 83 90 69 87 62 86 71 92 70 81 81 85 86 89 61 C C C C C C C C C C N C C C C C C C C C N -7.241 2.00 141 A 12.75 12.42 6.28 5.14 4.95 4.73 2.14 2.02 1.99 1.69 1.53 1.44 1.32 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z D:xz P:z D:yz P:z P:z D:x2-y2 P:y P:x P:z P:z S P:z -7.381 -7.381 -5.593 -5.278 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 1.00 1.00 0.67 2.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 62 61 64 119 66 119 70 109 119 73 113 111 71 5 69 N N C Cu C Cu C C Cu C C C C H C -6.858 2.00 142 A 14.26 14.21 13.98 13.82 4.63 4.61 4.51 4.47 3.50 3.48 3.46 3.36 1.54 1.46 1.09 1.03 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:z P:z P:z P:z P:x P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 0.67 106 103 102 105 100 97 96 99 106 103 102 105 105 102 106 103 C C C C C C C C C C C C C C C C -6.847 2.00 143 A 17.24 17.12 17.00 16.94 3.96 3.88 3.85 3.69 1.33 1.31 1.30 1.29 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: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 0.67 100 96 99 97 102 106 105 103 97 100 96 99 C C C C C C C C C C C C -6.820 2.00 144 A 18.91 18.71 18.60 18.58 3.44 3.35 3.16 3.13 1.12 1.08 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: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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 89 90 88 91 88 89 91 90 88 91 C C C C C C C C C C -6.798 2.00 145 A 18.51 18.19 18.06 18.05 2.46 2.46 2.39 2.37 2.35 2.32 2.26 2.23 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:z P:z P:y P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 85 84 82 83 83 84 83 82 85 85 84 82 C C C C C C C C C C C C -6.537 2.00 146 A 7.45 7.04 5.79 5.46 4.51 4.08 3.99 3.83 2.84 2.47 2.40 2.39 1.99 1.90 1.83 1.48 1.43 1.31 1.28 1.25 1.23 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 P:y P:y P:y D:x2-y2 P:y P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:y P:x P:y P:x P:x -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 -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 0.67 0.67 0.67 0.67 0.67 0.67 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 95 110 119 107 69 92 87 76 96 100 111 109 104 102 97 99 71 88 106 89 101 84 70 C C C Cu C C C C C C C C C C C C C C C C C C C C -6.497 2.00 147 A 7.04 6.66 5.78 5.01 4.65 4.32 2.73 2.62 2.46 2.35 2.33 2.25 2.19 2.04 1.94 1.72 1.67 1.59 1.54 1.51 1.38 1.35 1.32 1.31 1.21 1.16 1.05 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 P:x P:x P:x P:y P:y P:x P:y D:z2 P:x P:x P:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:y P:x P:y P:z P:y P:y P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 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 0.67 0.67 0.67 0.67 0.67 92 87 69 98 95 76 110 119 71 88 107 89 81 84 70 96 100 104 109 85 90 86 111 91 102 92 101 106 87 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 -6.250 2.00 148 A 20.58 20.17 15.16 14.85 1.65 1.59 1.27 1.24 1.23 1.15 1.09 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y D:xz P:x P:z P:x P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 108 112 109 111 117 119 111 112 108 109 108 C C C C C Cu C C C C C -6.185 2.00 149 A 17.05 16.88 13.64 12.49 7.23 3.73 2.45 2.32 2.21 1.63 1.45 1.30 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x D:xz D:z2 P:z P:z P:z D:yz P:x P:z D:xy -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 2.00 0.67 0.67 2.00 72 74 70 71 119 119 74 72 71 119 80 70 119 C C C C Cu Cu C C C Cu C C Cu -6.138 2.00 150 A 25.29 16.12 12.01 6.12 4.99 3.13 3.02 3.01 2.47 2.24 2.16 2.15 1.47 1.29 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 D:yz P:z D:xy P:z P:x P:x P:z P:z P:x P:x P:y P:y P:y -5.278 -5.278 -5.278 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 119 119 119 65 119 66 74 72 93 61 70 71 112 108 109 Cu Cu Cu C Cu C C C C N C C C C C -5.926 2.00 151 A 30.51 17.15 7.33 3.42 3.36 3.12 2.84 2.81 2.32 2.14 1.71 1.58 1.35 1.13 1.11 1.08 1.02 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 D:z2 D:yz D:xz P:y P:y P:y D:xy S P:y P:y P:y P:y P:y P:y P:y P:y P:y -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -5.278 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 0.67 0.67 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 119 119 119 110 101 104 119 119 107 98 108 112 95 96 103 105 100 Cu Cu Cu C C C Cu Cu C C C C C C C C C -5.880 2.00 152 A 13.45 13.05 4.92 4.83 4.52 4.25 2.93 2.56 2.04 1.88 1.86 1.63 1.62 1.61 1.53 1.39 1.37 1.36 1.35 1.26 1.23 1.21 1.17 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 D:z2 D:xy P:x P:x P:x D:x2-y2 P:x P:x P:x P:y P:x P:x P:x P:x S P:y P:y P:y P:x P:x P:x P:y P:x D:xz -5.278 -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 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 2.00 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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 119 119 69 86 81 119 76 92 72 110 74 83 82 87 119 101 93 107 88 85 84 104 89 119 Cu Cu C C C Cu C C C C C C C C Cu C C C C C C C C Cu -5.823 2.00 153 A 44.01 24.98 8.45 4.46 3.51 2.69 2.17 1.70 1.27 1 1 1 1 1 1 1 1 1 D:yz D:xz D:x2-y2 P:z P:z D:z2 P:z P:z D:xy -5.278 -5.278 -5.278 -5.593 -5.593 -5.278 -7.381 -7.381 -5.278 2.00 2.00 2.00 0.67 0.67 2.00 1.00 1.00 2.00 119 119 119 64 66 119 62 61 119 Cu Cu Cu C C Cu N N Cu -5.734 2.00 154 A 55.58 6.70 4.21 2.33 1.98 1.73 1.66 1.51 1.38 1.04 1.04 1 1 1 1 1 1 1 2 1 1 1 D:xy D:z2 D:x2-y2 P:x P:x P:x P:x P:x P:x S D:xz -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -7.381 -0.001 -5.593 -18.911 -5.278 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.00 0.67 2.00 2.00 119 119 119 69 76 86 62 119 81 63 119 Cu Cu Cu C C C N Cu C N Cu -5.603 2.00 155 A 8.04 6.91 6.90 6.01 5.02 4.94 4.31 3.69 3.41 2.83 2.11 2.01 1.99 1.83 1.76 1.62 1.53 1.38 1.30 1.23 1.12 1.06 1.04 1.00 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:xy P:y P:y S D:yz P:x D:xz P:x P:y P:y P:y P:x P:y P:y P:y P:y P:x P:y P:y P:x P:y P:x P:x -5.278 -5.278 -5.593 -5.593 -4.834 -5.278 -5.593 -5.278 -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 2.00 2.00 0.67 0.67 1.00 2.00 0.67 2.00 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 0.67 119 119 110 107 119 119 69 119 76 101 109 111 86 104 108 61 112 81 105 103 70 98 72 74 Cu Cu C C Cu Cu C Cu C C C C C C C N C C C C C C C C -4.859 2.00 156 A 27.32 17.78 17.45 5.18 3.54 2.53 2.06 1.92 1.40 1.34 1.29 1.27 1.11 1.07 1.06 1.06 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:z P:z P:z D:xz D:z2 D:yz P:z P:x P:y P:x D:xy P:z P:z P:y P:z P:x -5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -0.001 -5.593 -5.593 -7.381 -5.278 -5.593 -5.593 -7.381 -5.593 -7.381 0.67 1.00 1.00 2.00 2.00 2.00 0.00 0.67 0.67 1.00 2.00 0.67 0.67 1.00 0.67 1.00 65 62 61 119 119 119 119 65 65 62 119 93 66 62 64 61 C N N Cu Cu Cu Cu C C N Cu C C N C N -4.393 2.00 157 A 35.58 8.06 6.05 4.91 4.36 2.56 2.56 2.40 2.38 1.95 1.94 1.83 1.79 1.66 1.58 1.29 1.09 1.03 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 D:x2-y2 P:y P:y P:x P:y P:x D:yz P:y S S P:y P:x D:xz P:x P:y S D:x2-y2 P:y -5.278 -7.381 -0.001 -7.381 -5.593 -5.593 -5.278 -5.593 -18.911 -4.834 -5.593 -5.593 -5.278 -5.593 -5.593 -18.911 11.694 -5.593 2.00 1.00 0.00 1.00 0.67 0.67 2.00 0.67 2.00 1.00 0.67 0.67 2.00 0.67 0.67 2.00 0.00 0.67 119 61 119 62 93 76 119 107 61 119 111 71 119 70 109 62 119 67 Cu N Cu N C C Cu C N Cu C C Cu C C N Cu C -2.444 0.00 158 A 9.29 8.59 8.18 5.93 4.07 3.77 3.63 3.12 2.93 2.76 2.51 2.22 2.09 2.08 1.84 1.79 1.75 1.50 1.35 1.31 1.22 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:z P:x P:z P:x P:z P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 0.67 104 101 98 95 110 96 100 108 102 106 112 105 103 107 81 104 86 101 92 102 106 99 C C C C C C C C C C C C C C C C C C C C C C -2.368 0.00 159 A 9.82 8.71 8.03 6.06 3.67 3.51 3.37 3.30 3.14 2.33 2.23 2.09 2.04 1.88 1.86 1.62 1.53 1.41 1.27 1.26 1.23 1.19 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 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:x P:y P:z P:z P:y P:z P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 81 86 92 87 69 88 84 89 85 72 83 74 82 104 98 101 76 95 92 89 81 88 91 86 C C C C C C C C C C C C C C C C C C C C C C C C -1.793 0.00 160 A 22.11 22.11 14.21 13.03 2.38 2.22 2.21 2.19 1.67 1.39 1.24 1.02 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:z P:z S S S S P:x P:x P:y D:yz P:z -5.593 -5.593 -7.381 -7.381 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.278 11.972 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 0.00 64 66 61 62 8 9 5 3 66 64 66 119 66 C C N N H H H H C C C Cu C -1.705 0.00 161 A 12.46 12.27 12.11 11.76 5.56 5.31 5.18 4.69 3.85 3.68 3.50 3.47 1.22 1.19 1.14 1.10 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:z P:z P:z P:z P:x P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 0.67 105 106 103 102 97 99 100 96 106 102 105 103 102 105 103 106 C C C C C C C C C C C C C C C C -1.649 0.00 162 A 12.30 12.23 11.49 11.14 6.82 6.66 6.38 6.23 2.78 2.76 2.12 2.04 1.39 1.35 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 91 90 89 88 83 82 85 84 88 89 90 91 85 84 83 82 C C C C C C C C C C C C C C C C -1.645 0.00 163 A 16.50 16.19 16.12 15.65 4.50 4.31 3.90 3.85 1.38 1.35 1.30 1.25 1.19 1.14 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:z P:z P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 99 96 97 100 106 102 103 105 96 99 100 97 103 105 C C C C C C C C C C C C C C -1.597 0.00 164 A 11.50 11.37 11.16 10.83 7.43 7.41 7.33 7.25 1.91 1.84 1.80 1.51 1.46 1.45 1.42 1.35 1.26 1.25 1.14 1.11 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:z P:z P:y P:y P:y P:z P:z P:z P:z 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 -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 85 84 82 83 88 90 89 91 82 83 83 84 85 85 84 91 90 82 88 89 C C C C C C C C C C C C C C C C C C C C -1.444 0.00 165 A 8.07 7.83 6.52 6.05 5.50 5.23 4.85 4.43 2.65 2.61 2.46 2.38 2.22 2.09 1.92 1.85 1.51 1.41 1.39 1.38 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:z P:y P:y P:y P:z P:x P:x P:y P:x P:x S P:y P:y P:y P:x P:x P:y -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 -5.593 -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 0.67 0.67 0.67 95 98 108 93 107 110 111 63 87 92 97 76 69 37 99 100 103 70 74 96 C C C C C C C N C C C C C H C C C C C C -1.410 0.00 166 A 16.23 14.18 11.94 10.53 4.21 3.75 2.99 2.82 1.94 1.57 1.42 1.16 1.14 1.06 -1.04 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 P:y P:y P:y P:y P:y P:z P:y P:z P:z S S P:x P:x P:z P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -0.001 -7.381 -6.661 -6.661 -5.593 -5.593 -5.593 11.972 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.00 1.00 1.00 1.00 0.67 0.67 0.67 0.00 109 112 111 108 93 93 63 119 63 37 36 71 72 111 109 C C C C C C N Cu N H H C C C C -1.375 0.00 167 A 18.13 12.68 5.06 4.58 4.23 4.21 3.47 2.87 2.55 2.48 2.25 2.16 1.69 1.20 1.10 1.09 1 1 2 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:x P:x P:x P:x P:x P:x S P:y P:y P:y -5.593 -7.381 -0.001 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 1.00 0.00 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 93 63 119 109 112 37 72 71 87 92 69 76 35 111 108 107 C N Cu C C H C C C C C C H C C C -1.318 0.00 168 A 7.10 6.95 6.05 5.81 5.36 5.07 4.89 4.28 3.38 3.21 2.07 2.04 1.70 1.53 1.52 1.43 1.41 1.34 1.32 1.23 1.23 1.11 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 P:x P:x P:x P:x P:x P:y P:y P:x P:y P:y P:x P:x P:x P:y P:y P:y P:z P:x P:y P:z P:x 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 -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 87 92 74 69 76 95 98 70 107 110 91 90 83 112 97 99 87 88 108 74 89 93 92 86 C C C C C C C C C C C C C C C C C C C C C C C C -1.273 0.00 169 A 15.78 15.60 14.58 12.38 5.28 3.55 2.72 2.66 1.95 1.64 1.43 -1.12 1.04 -1.04 1 1 1 1 1 1 1 1 1 1 1 2 1 2 P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z S P:x P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 11.972 -5.593 11.972 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.00 0.67 0.00 71 72 70 74 93 63 71 72 74 70 37 71 80 70 C C C C C N C C C C H C C C -1.049 0.00 170 A 35.01 25.95 6.71 5.04 3.61 2.97 2.38 2.33 1.98 1.77 -1.73 -1.69 1.32 -1.29 1.24 -1.22 1.12 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 P:y P:y S S P:z S D:x2-y2 P:y P:z P:y P:y P:y P:y S D:xy S P:y -5.593 -7.381 -6.661 -6.661 -5.593 -4.834 -5.278 -5.593 -7.381 -5.593 15.778 11.972 -5.593 10.544 33.273 10.544 -7.381 0.67 1.00 1.00 1.00 0.67 1.00 2.00 0.67 1.00 0.67 0.00 0.00 0.67 0.00 0.00 0.00 1.00 93 63 35 36 93 119 119 111 63 112 63 93 108 35 94 36 61 C N H H C Cu Cu C N C N C C H C H N -0.501 0.00 171 A 6.15 5.87 4.89 4.67 4.53 4.09 3.52 3.27 2.96 2.66 2.58 2.24 2.16 1.99 1.90 1.88 1.78 1.71 1.61 1.59 1.59 1.50 1.46 1.40 1.22 1.13 1.10 1.09 1.03 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x P:y S P:y P:y P:x P:x P:x P:y P:x P:y S P:z P:z P:y 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 -5.593 -5.593 -5.593 -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 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 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 101 104 107 86 81 110 119 98 95 76 69 92 109 87 111 119 101 104 102 106 97 99 71 70 105 85 90 84 103 C C C C C C Cu C C C C C C C C Cu C C C C C C C C C C C C C -0.373 0.00 172 A 6.38 6.29 6.23 5.89 5.61 4.83 4.31 3.84 2.51 2.23 2.12 2.10 1.96 1.93 1.68 1.66 1.66 1.52 1.43 1.32 1.29 1.25 1.25 1.22 1.17 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 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:x P:y P:x P:y P:y P:y P:y P:x P:z P:y P:z P:z P:x P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 86 76 69 81 107 110 101 104 92 70 87 71 85 98 84 95 109 111 106 90 104 102 101 76 91 81 86 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 -0.164 0.00 173 A 23.17 16.02 5.07 -3.97 3.10 2.11 2.04 1.72 1.47 -1.46 1.29 -1.27 1.15 1.12 1.12 1.11 1.04 3 2 1 2 1 2 2 2 1 2 1 2 1 1 1 1 1 S S S S S S S P:y S S S S S S S S S 1.324 -4.834 -6.661 12.567 -6.661 10.544 10.544 -0.001 -14.091 18.492 -6.661 12.567 -6.661 -14.091 -6.661 -6.661 -6.661 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 1.00 0.00 1.00 2.00 1.00 1.00 1.00 119 119 36 94 37 36 37 119 93 63 35 68 23 94 47 57 17 Cu Cu H C H H H Cu C N H C H C H H H 0.312 0.00 174 A 10.29 5.32 -4.94 3.93 3.88 3.69 3.47 3.10 2.87 2.56 -2.53 2.46 2.34 2.34 2.29 -2.20 2.16 2.12 2.06 1.99 1.98 1.88 1.83 1.82 1.81 1.75 1.69 1.69 1.58 1.55 -1.45 1.42 1.41 1.39 1.38 1.30 -1.22 1.18 1.16 1.15 1.04 1.03 -1.03 1.01 1 1 2 2 1 2 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 2 2 1 2 2 1 2 2 2 1 2 1 1 1 2 2 1 2 2 1 2 1 S S S S S 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 S S S S S S S S S S S -6.661 -6.661 12.567 10.544 -6.661 -0.001 -6.661 -6.661 10.544 -6.661 12.567 -6.661 -6.661 10.544 -6.661 12.567 -6.661 -5.593 10.544 -6.661 -6.661 -6.661 10.544 -4.834 -6.661 10.544 10.544 -6.661 10.544 10.544 12.567 -6.661 10.544 -6.661 -14.091 -6.661 12.567 10.544 -6.661 10.544 10.544 -6.661 12.567 -6.661 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 2.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 37 47 94 37 8 119 36 17 47 35 77 43 15 36 12 68 54 65 35 45 49 46 8 119 18 12 17 10 54 46 78 48 15 20 94 16 105 18 53 43 45 28 73 44 H H C H H Cu H H H H C H H H H C H C H H H H H Cu H H H H H H C H H H C H C H H H H H C H 0.386 0.00 175 A 7.20 3.79 3.64 3.56 3.47 3.45 3.37 3.07 -3.01 2.95 2.69 2.54 2.46 -2.38 2.25 2.20 2.10 1.94 1.94 1.94 -1.83 1.82 1.78 1.74 1.73 1.65 1.57 -1.54 1.51 1.43 -1.43 1.40 1.39 1.28 1.19 1.14 1.14 -1.13 1.12 1.12 1.12 1.10 1.07 1.06 1.06 1.05 -1.04 1.04 1.03 -1.03 1.01 1.01 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 2 2 2 2 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 2 2 1 1 2 2 2 1 2 2 2 2 1 1 P:z P:z P:z S P:z S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S P:z S S S S S S S S S S S S S S S S S -0.001 -5.593 -7.381 -6.661 -5.593 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 10.544 10.544 10.544 10.544 12.567 10.544 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -6.661 -5.593 12.567 -6.661 -6.661 10.544 -5.593 -6.661 -6.661 12.567 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 12.567 10.544 10.544 12.567 -6.661 -6.661 0.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 0.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 119 93 63 22 65 9 23 1 79 14 25 60 36 115 14 55 22 55 1 25 80 23 57 47 26 60 50 116 58 64 117 21 35 9 66 48 18 75 50 48 20 2 21 57 18 5 94 47 26 78 54 52 Cu C N H C H H H C H H H H C H H H H H H C H H H H H H C H C C H H H C H H C H H H H H H H H C H H C H H 0.566 0.00 176 A 9.19 8.82 -7.97 5.22 4.95 4.79 4.66 4.22 3.95 3.49 -3.45 3.21 3.07 2.96 2.86 2.77 -2.49 2.46 2.39 2.38 2.17 2.02 -1.99 1.91 1.91 1.73 1.65 1.57 1.41 1.26 1.26 1.25 1.22 -1.17 -1.15 1.11 1.11 1.07 1.06 1.04 1 1 2 1 2 2 1 1 1 2 2 2 1 1 2 1 2 1 2 1 2 1 2 1 1 2 2 1 2 2 1 1 1 2 2 2 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S P:y S S S S -6.661 -6.661 12.567 -6.661 10.544 10.544 -6.661 -6.661 -6.661 10.544 12.567 10.544 -6.661 -6.661 10.544 -6.661 12.567 -6.661 10.544 -6.661 10.544 -6.661 12.567 -14.091 -6.661 10.544 10.544 -6.661 10.544 10.544 -5.593 -6.661 -6.661 12.567 12.567 -0.001 10.544 -4.834 10.544 -6.661 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 2.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 5 3 67 6 3 5 51 58 50 6 118 51 49 52 58 7 116 37 50 36 7 53 94 67 57 49 52 28 37 36 67 59 27 65 114 119 57 119 53 13 H H C H H H H H H H C H H H H H C H H H H H C C H H H H H H C H H C C Cu H Cu H H 0.646 0.00 177 A 5.40 5.20 4.99 4.77 4.68 4.55 4.35 3.93 3.91 3.74 3.67 3.59 3.49 2.74 2.53 2.27 2.26 2.13 2.01 2.01 2.00 1.94 1.87 1.69 1.64 1.62 1.62 1.58 1.58 1.56 1.44 1.37 -1.35 -1.34 1.25 -1.25 1.25 -1.21 1.14 -1.13 -1.10 -1.08 -1.03 -1.03 -1.02 1.01 -1.00 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -4.834 -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 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 10.544 10.544 10.544 -6.661 10.544 10.544 10.544 12.567 12.567 10.544 12.567 -6.661 12.567 -6.661 12.567 12.567 12.567 12.567 12.567 12.567 10.544 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 1.00 1.00 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 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 0.00 0.00 0.00 0.00 0.00 0.00 119 4 32 34 31 33 40 39 41 38 42 30 29 27 28 44 32 31 29 30 34 33 4 43 39 41 38 40 45 42 27 44 89 88 28 91 11 90 13 92 85 84 97 96 99 43 100 Cu 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 C H C H C H C C C C C C H C 0.697 0.00 178 A 10.99 10.19 9.79 7.82 7.32 5.72 5.18 5.16 4.33 4.33 3.97 3.95 3.83 2.87 2.65 -2.54 -2.45 -2.36 2.14 2.05 2.05 2.05 -1.97 -1.93 1.75 1.70 1.69 1.68 1.62 1.44 -1.30 -1.30 -1.22 1.16 -1.14 1.13 -1.13 1.09 1.04 -1.02 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S P:x -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 12.567 12.567 12.567 -6.661 10.544 10.544 10.544 12.567 12.567 -6.661 10.544 10.544 -6.661 -6.661 10.544 12.567 12.567 12.567 10.544 12.567 -5.593 12.567 10.544 10.544 11.972 1.00 1.00 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 1.00 0.00 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 0.00 0.00 0.67 0.00 0.00 0.00 0.00 40 39 41 38 42 4 33 34 31 32 40 39 41 38 42 97 99 98 44 33 34 4 96 100 30 32 31 29 43 44 90 91 92 43 89 98 88 30 29 98 H H H H H H H H H H H H H H H C C C H H H H C C H H H H H H C C C H C C C H H C 0.817 0.00 179 A 10.83 6.14 5.77 5.33 2.83 2.82 2.72 2.66 2.64 2.61 2.61 2.43 2.32 2.24 2.09 2.08 2.08 2.00 1.97 -1.78 1.75 -1.72 1.64 1.49 1.48 -1.38 1.35 -1.34 -1.30 1.30 1.29 1.24 1.21 1.18 1.11 1.10 1.09 1.06 1.06 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 2 1 2 2 2 1 2 2 2 2 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 12.567 -6.661 12.567 -6.661 -6.661 -6.661 12.567 -6.661 12.567 12.567 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 -18.911 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 1.00 119 4 33 34 31 11 13 21 39 16 40 32 4 9 41 33 27 47 34 79 8 77 28 48 23 90 15 92 91 23 38 21 16 11 27 13 62 17 22 Cu H H H H H H H H H H H H H H H H H H C H C H H H C H C C H H H H H H H N H H 0.955 0.00 180 A 8.58 6.27 5.25 4.66 4.62 4.54 4.11 -3.50 3.17 3.14 3.05 2.75 2.65 2.38 2.35 1.99 1.98 1.77 -1.74 1.68 1.60 1.49 1.46 1.40 1.40 1.39 1.37 1.36 1.24 1.23 1.19 1.19 1.19 1.11 1.11 -1.09 1.05 1.01 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 2 2 1 2 1 2 2 2 P:z P:z S P:z S P:z S S S S S S S S S S S S S S S S S S P:x S S S S S S S P:y S S S S S -5.593 -5.593 -6.661 -5.593 -6.661 -0.001 -6.661 12.567 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 12.567 10.544 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 -6.661 -6.661 10.544 10.544 10.544 -5.593 10.544 -6.661 12.567 10.544 10.544 0.67 0.67 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 65 64 53 66 46 119 45 118 52 53 9 46 55 45 59 47 57 7 116 52 51 60 37 48 65 55 44 10 1 59 54 57 65 1 54 117 48 47 C C H C H Cu H C H H H H H H H H H H C H H H H H C H H H H H H H C H H C H H 1.014 0.00 181 A 5.95 5.94 5.57 -4.77 -4.30 4.25 4.10 3.94 3.75 3.75 3.54 3.48 2.93 2.67 2.39 2.36 2.32 2.27 2.26 2.18 2.15 2.14 2.14 2.05 2.02 1.96 1.87 1.63 1.61 1.58 -1.53 1.45 -1.42 1.37 1.25 1.21 1.21 1.14 -1.12 1.10 1.10 1.01 1 1 1 2 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 2 2 2 2 1 1 1 2 1 1 2 1 2 2 1 2 1 2 2 1 2 2 P:z S S S S P:z 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 S S S S P:z S S P:z S S S -5.593 -6.661 -6.661 12.567 12.567 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 -5.593 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 -6.661 12.567 10.544 -14.091 -0.001 -6.661 10.544 11.972 -14.091 10.544 10.544 0.67 1.00 1.00 0.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.67 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 2.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 65 16 21 79 77 66 11 15 22 28 23 16 21 11 13 64 18 27 20 23 22 28 15 20 17 5 53 13 58 51 78 25 118 27 79 119 30 18 72 77 17 53 C H H C C C H H H H H H H H H C H H H H H H H H H H H H H H C H C H C Cu H H C C H H 1.057 0.00 182 A 9.22 -6.15 5.32 4.16 3.91 3.73 3.44 3.04 3.02 3.01 2.60 2.33 2.14 2.12 -2.01 2.01 2.00 1.88 1.86 1.80 1.77 1.76 1.74 1.71 1.58 1.57 1.56 1.55 1.45 1.42 1.39 1.38 1.32 1.30 1.29 1.25 1.23 1.14 1.09 -1.08 1.04 1.04 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 S S S S S S S P:x S S S S P:z S S S S S S S S -6.661 12.567 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -5.593 -6.661 -6.661 -6.661 -14.091 -5.593 -6.661 -6.661 10.544 10.544 -6.661 12.567 -6.661 10.544 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 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 1.00 0.00 1.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 8 68 10 9 8 28 10 27 17 7 45 9 58 26 116 57 12 4 17 13 34 20 29 7 47 44 28 30 68 60 33 59 68 65 40 43 57 27 41 83 39 58 H C H H H H H H H H H H H H C H H H H H H H H H H H H H C H H H C C H H H H H C H H 1.242 0.00 183 A 5.48 5.27 5.12 4.64 4.38 4.23 3.44 -3.23 -3.02 2.87 2.69 2.41 2.37 2.26 2.24 2.22 2.18 2.14 2.11 2.08 2.01 1.99 1.95 1.89 1.82 1.80 1.66 1.65 1.62 1.55 -1.49 1.45 1.41 1.32 1.29 1.26 1.20 -1.20 1.20 1.20 1.10 1.09 -1.09 1.09 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 2 2 1 1 2 2 1 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 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 12.567 12.567 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 12.567 -6.661 10.544 10.544 -6.661 -6.661 10.544 12.567 -6.661 -6.661 10.544 -14.091 12.567 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 2.00 0.00 0.00 28 6 30 36 7 60 18 67 94 25 6 60 57 48 29 3 36 5 27 7 33 37 18 4 28 59 35 22 55 30 115 45 25 3 46 1 59 83 10 15 57 94 85 55 H H H H H H H C C H H H H H H H H H H H H H H H H H H H H H C H H H H H H C H H H C C H 1.320 0.00 184 A 11.91 11.25 4.03 3.83 3.57 3.49 3.26 3.19 3.14 2.95 2.87 2.64 -2.42 -2.36 2.21 2.03 -2.02 1.91 1.72 -1.68 1.64 1.60 1.50 -1.47 1.43 1.40 1.28 1.28 -1.12 1.06 1.06 1.06 1.02 1.00 1 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 2 1 2 1 1 2 2 2 2 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z P:y S S S S -6.661 -6.661 -4.834 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 12.567 -6.661 10.544 12.567 -6.661 10.544 -6.661 12.567 -6.661 -6.661 10.544 10.544 11.972 -0.001 10.544 10.544 10.544 -6.661 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 44 45 119 44 45 41 29 27 55 40 36 43 103 102 54 37 94 35 36 117 16 55 15 77 8 47 54 40 103 119 29 27 41 17 H H Cu H H H H H H H H H C C H H C H H C H H H C H H H H C Cu H H H H 1.467 0.00 185 A 9.18 6.29 3.61 3.42 3.35 3.27 3.12 2.63 2.50 2.50 2.36 2.32 2.26 2.14 2.12 2.06 1.97 1.88 1.68 1.66 1.54 -1.44 1.32 1.30 1.28 1.26 -1.22 1.15 1.15 1.12 1.09 -1.09 1.09 1.06 1.06 -1.02 -1.02 1.02 1.01 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 2 2 1 2 2 2 1 1 2 2 1 1 S S S S S P:y S S S S S S S S S S S S S S S S S P:x S S S S S S S S S S P:x P:z P:z S S -6.661 -6.661 -6.661 -6.661 10.544 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -6.661 -5.593 -6.661 10.544 12.567 10.544 10.544 -6.661 -4.834 12.567 10.544 -6.661 -5.593 11.972 11.972 -6.661 -6.661 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 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 29 27 31 34 29 119 12 59 32 60 24 18 36 31 58 43 5 27 7 26 48 84 35 72 49 58 94 34 18 28 119 116 60 47 84 84 82 42 39 H H H H H Cu H H H H H H H H H H H H H H H C H C H H C H H H Cu C H H C C C H H 1.495 0.00 186 A 5.79 4.50 3.98 3.64 3.57 3.34 3.31 3.25 3.02 2.42 2.20 2.11 2.01 1.98 1.81 1.71 1.64 1.53 1.41 1.37 1.30 1.20 1.19 -1.09 1.08 -1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 2 1 2 2 S S S S S S S S P:z S S S S S S S S S S S S S S P:z P:z S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 11.972 -5.593 12.567 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 43 30 50 14 47 55 7 28 65 25 9 55 46 43 53 30 3 23 21 13 25 58 28 106 106 106 47 H H H H H H H H C H H H H H H H H H H H H H H C C C H 1.577 0.00 187 A 7.47 7.20 7.18 5.58 5.09 4.53 3.57 3.30 3.22 3.08 2.96 2.67 2.53 2.46 2.45 2.36 -2.20 2.13 2.12 1.95 1.78 -1.72 1.71 1.64 1.54 1.51 1.44 1.42 -1.41 1.31 1.29 1.26 1.24 1.22 -1.21 1.17 1.14 1.09 -1.03 1.01 1.01 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 2 2 2 2 2 1 2 1 1 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S P:z S S S S S P:z S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 10.544 10.544 11.972 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 10.544 10.544 10.544 10.544 -6.661 11.972 -6.661 -6.661 10.544 12.567 10.544 10.544 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 42 43 38 44 39 41 42 38 47 43 30 44 32 51 52 31 118 29 45 39 41 96 33 58 36 28 34 35 106 52 30 51 32 27 100 50 3 31 116 29 36 H H H H H H H H H H H H H H H H C H H H H C H H H H H H C H H H H H C H H H C H H 1.617 0.00 188 A 7.02 5.30 4.36 3.40 3.26 3.21 2.75 2.64 2.64 2.63 2.63 2.59 2.54 2.30 2.25 2.21 2.11 2.00 -1.95 1.86 1.71 -1.69 1.59 1.59 -1.56 1.50 1.41 1.41 1.41 1.40 -1.35 1.30 1.29 1.26 1.25 1.23 1.22 1.19 1.17 1.16 -1.13 -1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 2 2 1 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S 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 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -6.661 12.567 -6.661 10.544 12.567 10.544 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 -6.661 10.544 12.567 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 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 30 44 48 53 46 13 26 1 5 15 16 43 9 33 59 30 11 10 67 52 32 68 28 53 77 44 41 21 40 6 85 3 59 4 16 32 26 9 29 5 118 102 H H H H H H H H H H H H H H H H H H C H H C H H C H H H H H C H H H H H H H H H C C 1.679 0.00 189 A 6.15 5.16 4.15 4.00 3.77 3.46 3.46 2.95 2.91 -2.76 2.52 2.50 2.38 2.21 -2.17 2.15 2.11 2.10 2.02 1.96 1.93 1.62 -1.50 1.50 1.49 1.45 1.36 1.32 1.32 1.28 1.26 1.25 1.24 1.22 1.17 1.10 1.05 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 P:z 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 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 10.544 12.567 -6.661 10.544 10.544 -6.661 -6.661 -5.593 -6.661 12.567 10.544 10.544 -0.001 10.544 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 119 29 59 31 34 17 8 3 22 79 21 54 20 17 116 58 29 31 23 32 65 56 77 23 58 119 22 34 59 48 9 51 16 24 5 33 79 Cu H H H H H H H H C H H H H C H H H H H C H C H H Cu H H H H H H H H H H C 1.791 0.00 190 A 5.91 5.57 4.32 4.20 2.87 2.85 2.74 2.59 2.55 2.40 2.31 2.24 2.00 2.00 1.99 1.93 1.91 1.88 1.84 1.82 1.70 1.59 1.58 1.50 1.34 1.31 1.30 1.28 1.28 1.20 -1.18 -1.18 1.14 1.12 -1.06 1.05 1.02 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 3 1 1 1 1 1 1 2 2 2 2 1 2 2 1 S S S S S P:y P:y S P:y S P:y S S P:y S S S P:y P:y S P:y S S S P:y S P:z S P:y S P:z P:x S P:z P:z S P:z -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 10.544 -5.593 -6.661 -6.661 -5.593 -6.661 10.544 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 1.324 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 10.544 11.972 11.972 10.544 -5.593 11.972 10.544 -5.593 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.00 0.67 1.00 1.00 0.67 1.00 0.00 1.00 0.67 0.67 1.00 0.67 1.00 0.00 1.00 0.67 1.00 0.67 1.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 39 42 48 49 1 104 103 57 105 42 106 30 41 99 38 39 12 98 101 51 97 44 119 16 102 43 108 6 111 1 100 116 48 100 108 57 102 H H H H H C C H C H C H H C H H H C C H C H Cu H C H C H C H C C H C C H C 1.821 0.00 191 A 17.46 6.17 5.76 3.61 3.43 3.12 2.71 -2.59 2.50 -2.42 2.38 -2.23 2.22 2.20 2.19 1.93 1.88 1.75 1.73 1.71 1.66 -1.51 1.51 1.36 1.34 1.28 1.22 1.17 1.14 1.12 1.11 1.03 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 3 1 1 S S S S S S S P:x S P:y S P:x S P:x S S S S P:x P:x S P:y S S P:y P:y P:y S S S S S -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 11.972 -6.661 11.972 -6.661 11.972 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 11.972 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 10.544 1.324 -6.661 -6.661 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.00 1.00 1.00 0.67 0.67 0.67 1.00 0.00 0.00 1.00 1.00 7 6 10 46 7 50 13 67 26 68 8 65 9 65 21 3 53 14 68 67 29 65 41 38 65 67 68 11 6 119 54 30 H H H H H H H C H C H C H C H H H H C C H C H H C C C H H Cu H H 1.877 0.00 192 A 4.64 4.49 4.38 4.03 3.98 3.53 3.23 3.08 3.04 2.92 2.77 2.42 2.39 2.26 2.24 2.20 2.19 2.06 2.06 1.72 1.70 1.69 1.54 1.52 1.51 1.50 1.38 1.37 1.25 1.16 1.07 1.05 -1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 S P:x P:x P:x S P:x P:x S P:x P:x S S P:x S S P:x S S S S P:z P:z S S P:z S P:x S P:z P:z P:z S P:y P:x S -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 10.544 -5.593 -6.661 -5.593 10.544 -0.001 -5.593 -5.593 -6.661 11.972 -5.593 -6.661 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.00 0.67 1.00 0.67 0.00 0.00 0.67 0.67 1.00 0.00 0.67 1.00 33 83 81 82 32 91 92 11 90 85 34 23 86 15 12 84 31 9 13 14 89 88 29 33 72 26 89 32 119 74 84 20 77 71 28 H C C C H C C H C C H H C H H C H H H H C C H H C H C H Cu C C H C C H 2.002 0.00 193 A 4.94 4.33 4.16 3.09 2.92 2.90 2.68 2.35 2.26 2.17 2.10 -2.08 1.99 1.95 1.93 1.84 1.80 1.75 1.74 1.72 1.69 1.66 1.57 1.55 1.53 1.50 1.45 1.30 1.29 1.21 1.20 1.15 1.14 1.13 1.12 1.11 1.07 1.02 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 S S S S S S P:z S S P:y S P:z S S P:y S P:y P:z S P:z P:y P:z P:y P:z P:y S S S S P:y S P:y S S S P:y P:z P:z -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 -6.661 -5.593 10.544 11.972 -6.661 -6.661 -5.593 10.544 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 10.544 -6.661 -6.661 10.544 -5.593 -6.661 -5.593 -6.661 10.544 10.544 -5.593 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 1.00 1.00 0.67 0.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.00 1.00 0.00 0.67 1.00 0.67 1.00 0.00 0.00 0.67 0.67 0.67 1 39 42 35 43 37 119 54 41 109 42 94 36 50 96 39 110 64 58 65 98 106 97 94 100 43 55 38 1 99 47 112 18 41 54 95 66 102 H H H H H H Cu H H C H C H H C H C C H C C C C C C H H H H C H C H H H C C C 2.093 0.00 194 A 4.13 4.00 3.75 2.78 2.67 2.23 2.21 2.11 2.04 1.98 1.92 1.83 1.82 1.73 1.66 1.65 1.64 1.62 1.62 1.57 1.54 1.46 1.44 1.42 1.38 1.30 1.28 1.28 1.25 1.22 1.22 -1.19 1.16 1.14 -1.12 1.11 1.10 1.09 1.08 1.06 1.05 1.04 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 S S S P:x S S P:x P:x P:x S P:x S S S S S S P:x P:x S P:x S P:x P:z P:x S S S P:x P:z P:x P:z S P:z P:y S P:z P:x S P:z P:z S P:x P:x S -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 10.544 -6.661 -5.593 -5.593 -5.593 11.972 -6.661 -5.593 11.972 10.544 -5.593 -5.593 10.544 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.00 0.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.00 1.00 0.67 0.67 0.67 0.00 1.00 0.67 0.00 0.00 0.67 0.67 0.00 0.67 0.67 1.00 0.67 0.67 1.00 20 33 34 88 32 31 69 92 90 55 89 13 33 34 21 12 14 70 87 28 71 51 74 91 82 27 32 22 84 84 91 91 30 90 78 20 85 85 31 82 83 29 72 81 53 H H H C H H C C C H C H H H H H H C C H C H C C C H H H C C C C H C C H C C H C C H C C H 2.186 0.00 195 A 5.95 4.68 4.54 3.84 3.22 3.10 2.80 2.77 2.47 2.33 2.16 2.10 1.95 1.83 1.81 1.75 1.71 1.53 1.51 1.44 1.43 1.43 1.41 -1.41 -1.39 1.30 -1.27 1.25 1.18 1.17 1.12 1.11 -1.07 1.03 1.01 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 2 2 1 1 1 2 1 2 1 1 S P:z S S S S S S S S S P:z S P:z S P:z S S P:x S S P:z S P:z S S P:z P:z S S S S P:z P:z S -6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 10.544 -5.593 -6.661 -6.661 -5.593 -6.661 10.544 -5.593 -6.661 11.972 12.567 10.544 11.972 -5.593 -6.661 -6.661 10.544 -6.661 11.972 -5.593 -6.661 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.00 0.67 1.00 1.00 0.67 1.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 0.00 0.67 1.00 60 119 25 17 23 55 33 20 18 32 48 78 28 66 60 80 59 19 70 34 17 65 12 78 77 55 80 117 41 24 33 9 117 64 53 H Cu H H H H H H H H H C H C H C H H C H H C H C C H C C H H H H C C H 2.267 0.00 196 A 5.90 4.80 4.64 4.48 3.73 3.59 3.51 3.35 3.31 3.22 3.18 3.17 2.89 2.82 2.61 2.46 2.41 2.35 1.78 1.63 1.60 1.51 -1.43 1.21 1.18 -1.17 1.07 1.05 -1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 2 1 1 2 1 S S P:y S P:y S P:y S P:y P:y P:y P:y S P:y P:y P:y S P:y P:x S S P:y P:x S P:y P:z P:y P:z P:y S -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 10.544 -5.593 -5.593 10.544 10.544 -5.593 11.972 -6.661 10.843 11.972 -5.593 -5.593 11.972 -6.661 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.00 0.67 0.67 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.67 0.67 0.00 1.00 41 38 107 54 108 39 111 45 99 110 112 109 43 95 98 100 41 97 117 39 38 96 117 49 46 96 113 96 107 12 H H C H C H C H C C C C H C C C H C C H H C C H H C C C C H 2.328 0.00 197 A 10.73 6.81 5.46 5.32 3.75 3.66 3.35 3.35 2.45 2.37 -2.20 2.20 2.19 2.16 1.95 1.77 1.75 -1.71 1.65 1.63 1.61 1.53 -1.42 1.42 1.41 1.36 1.35 1.35 -1.34 1.26 1.18 1.13 1.12 1.09 1.07 1.04 1.01 1.01 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 2 2 1 S S S S S S S S S S S S P:x S P:x P:x P:x P:y S P:x S S P:z S S P:x P:x P:x S P:y P:z P:x P:z P:x S P:z S P:x -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 12.567 10.544 -5.593 -6.661 -5.593 -5.593 -5.593 11.972 -6.661 -5.593 -6.661 -6.661 11.972 10.544 -6.661 -5.593 -5.593 -5.593 12.567 -5.593 -5.593 -5.593 -5.593 -5.593 10.544 -0.001 10.544 -5.593 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 0.67 0.67 0.67 0.00 1.00 0.67 1.00 1.00 0.00 0.00 1.00 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.67 26 31 34 27 30 26 4 14 11 31 80 34 91 33 71 69 87 80 16 76 12 23 88 4 25 89 74 70 88 80 88 92 72 72 33 119 27 90 H H H H H H H H H H C H C H C C C C H C H H C H H C C C C C C C C C H Cu H C 2.406 0.00 198 A 12.59 6.92 6.84 5.22 3.77 3.72 3.67 3.49 3.21 3.07 -2.83 2.82 2.58 -2.55 2.20 2.19 2.18 1.96 1.87 1.72 -1.65 1.64 1.62 1.56 -1.53 -1.50 1.49 -1.43 1.41 1.39 1.16 1.14 1.06 1.06 1.02 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 2 1 1 2 1 1 1 2 2 2 2 1 2 2 2 1 1 2 S S S S S S S S S S S S S P:x S S S S S S S S S S S S S S S S S S P:z S S -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 11.972 10.544 10.544 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -14.091 -6.661 12.567 12.567 10.544 12.567 -6.661 10.544 10.544 10.544 -5.593 -14.091 -4.834 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 2.00 1.00 40 42 38 40 45 52 22 14 10 15 98 60 12 98 42 38 47 52 55 46 115 2 98 57 100 68 60 96 8 10 45 22 77 100 119 H H H H H H H H H H C H H C H H H H H H C H C H C C H C H H H H C C Cu 2.422 0.00 199 A 6.59 4.96 4.05 4.05 3.72 2.99 2.86 2.66 2.46 2.41 -2.31 2.07 2.04 2.00 1.92 1.60 -1.57 1.44 1.38 1.36 1.29 -1.27 1.22 1.21 1.20 1.20 1.18 1.18 1.18 1.17 -1.16 1.15 -1.14 1.13 -1.13 1.09 -1.09 1.09 1.04 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 2 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 P:z S P:x S S S S P:x S P:x S S S S S S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 10.544 12.567 10.544 -6.661 -6.661 -6.661 -6.661 12.567 -14.091 -5.593 -6.661 -5.593 12.567 -6.661 10.544 -14.091 -5.593 10.544 -5.593 -6.661 10.544 12.567 -6.661 12.567 -6.661 12.567 -6.661 12.567 -6.661 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 2.00 0.67 1.00 0.67 0.00 1.00 0.00 2.00 0.67 0.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 25 4 49 50 32 119 18 13 12 25 80 4 6 52 31 36 78 80 116 27 88 114 60 32 78 92 49 90 58 18 113 24 67 23 92 57 115 21 6 H H H H H Cu H H H H C H H H H H C C C H C C H H C C H C H H C H C H C H C H H 2.512 0.00 200 A 11.58 6.25 6.08 4.73 4.69 4.55 4.06 3.77 3.58 3.16 2.72 -2.62 -2.47 -2.42 -2.40 2.23 2.20 1.90 1.88 1.87 1.69 1.67 1.61 -1.61 1.43 1.39 1.36 1.34 1.34 1.33 1.31 -1.31 -1.26 1.24 1.22 1.22 -1.20 1.06 -1.06 1.01 1 1 1 3 2 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 2 2 2 1 1 2 1 1 2 2 2 2 1 1 2 2 2 1 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 P:x P:y S S S S -6.661 -6.661 -6.661 1.324 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 12.567 12.567 11.972 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 10.544 10.544 12.567 10.544 -14.091 -6.661 10.544 -14.091 -6.661 10.544 12.567 12.567 10.544 -5.593 -5.593 12.567 10.544 12.567 -6.661 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 1.00 1.00 1.00 1.00 1.00 2.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 1.00 4 31 32 119 4 28 25 15 40 26 16 92 79 80 92 22 21 8 42 38 92 31 32 77 40 80 10 26 79 14 15 88 68 28 75 89 89 25 83 27 H H H Cu H H H H H H H C C C C H H H H H C H H C H C H H C H H C C H C C C H C H 2.563 0.00 201 A 8.78 6.17 5.62 4.77 -3.03 2.90 2.58 2.54 2.25 2.14 2.14 1.99 1.96 1.89 1.87 1.82 1.81 1.72 1.68 1.66 1.61 -1.54 1.49 1.46 1.45 1.38 1.37 1.33 1.32 1.31 1.30 1.16 1.10 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 S S S S S S S S S S S P:z S S S S S S P:z S S P:z S S P:z S P:z S P:z S P:z S S -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 10.544 -6.661 11.972 -6.661 -6.661 -5.593 -6.661 -5.593 10.544 -5.593 -6.661 -5.593 10.544 -6.661 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 2.00 0.67 0.00 1.00 0.00 1.00 1.00 0.67 1.00 0.67 0.00 0.67 1.00 0.67 0.00 1.00 2 58 48 36 115 40 17 1 18 54 59 116 36 42 51 24 3 115 78 2 23 94 37 19 108 38 113 1 94 15 77 40 35 H H H H C H H H H H H C H H H H H C C H H C H H C H C H C H C H H 2.606 0.00 202 A 8.91 6.11 4.06 3.99 3.89 3.87 3.29 3.09 2.66 2.63 2.02 1.90 1.89 -1.88 1.63 1.58 1.57 1.49 1.49 -1.45 1.44 1.43 1.33 1.26 -1.18 1.07 1.06 1.04 1.04 -1.03 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 2 S S S S S S S S S S S S S S S S P:x S S S S S S S S P:z P:x S S P:z -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 12.567 -6.661 10.544 -5.593 10.544 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 12.567 -5.593 -5.593 -14.091 10.544 11.972 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.67 2.00 0.00 0.00 57 52 10 4 6 11 54 32 57 40 42 36 52 67 1 4 88 6 49 116 50 15 31 46 118 72 90 67 40 116 H H H H H H H H H H H H H C H H C H H C H H H H C C C C H C 2.651 0.00 203 A 4.12 3.89 3.39 3.38 3.36 2.84 2.81 2.66 2.56 2.56 2.42 2.19 2.17 2.03 1.92 1.71 1.61 1.61 1.60 1.58 1.51 1.44 1.42 1.40 1.40 1.38 1.37 1.31 1.25 -1.23 1.22 1.20 1.20 1.16 1.13 -1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 2 1 S S S S S S S P:x S S S P:x S P:x P:y S P:z S P:x S P:x P:x P:x S S S P:z S P:z S P:z S S S S S P:z -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -0.001 -6.661 -5.593 -6.661 -5.593 10.544 -5.593 -5.593 -5.593 10.544 -6.661 10.544 -5.593 -6.661 -5.593 12.567 -5.593 -6.661 -6.661 10.544 10.544 12.567 -5.593 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.00 1.00 0.67 1.00 0.67 0.00 0.67 0.67 0.67 0.00 1.00 0.00 0.67 1.00 0.67 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.67 40 1 34 33 29 30 12 88 52 43 38 87 18 89 119 20 87 55 90 40 115 91 92 30 42 29 92 27 90 78 91 26 41 34 33 84 86 H H H H H H H C H H H C H C Cu H C H C H C C C H H H C H C C C H H H H C C 2.665 0.00 204 A 8.03 6.78 6.25 5.20 3.01 2.90 2.83 2.73 2.68 2.60 -2.39 2.24 2.21 2.18 2.07 -2.04 1.91 1.89 1.88 1.88 1.87 1.78 1.75 1.74 1.72 1.66 -1.61 -1.56 1.50 1.44 1.43 1.42 -1.37 1.35 -1.27 -1.06 1.04 1 1 1 1 1 2 1 1 1 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 S S S S P:y S P:y S P:y S S S S S P:y S S P:y S P:z P:z S S P:z P:z P:y S S S S S S P:z S P:z P:z S -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -5.593 -6.661 -5.593 10.544 12.567 10.544 10.544 -14.091 -5.593 12.567 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593 -5.593 12.567 12.567 -6.661 -14.091 -14.091 -6.661 11.972 -6.661 11.972 11.972 -14.091 1.00 1.00 1.00 1.00 0.67 0.00 0.67 1.00 0.67 0.00 0.00 0.00 0.00 2.00 0.67 0.00 1.00 0.67 1.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 0.00 0.00 1.00 2.00 2.00 1.00 0.00 1.00 0.00 0.00 2.00 43 41 39 44 95 43 96 54 100 44 106 41 39 99 99 99 49 97 59 98 97 47 106 101 95 98 102 97 38 96 97 53 99 50 106 97 102 H H H H C H C H C H C H H C C C H C H C C H C C C C C C H C C H C H C C C 2.723 0.00 205 A 6.67 6.59 5.60 4.49 4.17 3.33 3.13 2.46 2.31 2.13 2.12 -1.82 1.80 -1.79 1.75 1.74 1.72 1.68 1.63 1.52 -1.37 1.30 1.25 1.24 1.17 1.17 1.17 1.14 1.14 1.13 1.10 1.10 -1.07 1.06 1.04 -1.03 1.03 -1.00 1 3 1 1 1 1 1 1 1 2 2 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 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:x S S S S S S S S S P:y P:y S P:x S S S -6.661 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 12.567 -6.661 12.567 -6.661 -6.661 10.544 -6.661 -6.661 10.544 12.567 -5.593 -6.661 -14.091 -14.091 -6.661 -14.091 -6.661 -14.091 -6.661 -6.661 -5.593 11.972 -14.091 -5.593 12.567 -6.661 12.567 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.67 1.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 0.00 2.00 0.67 0.00 1.00 0.00 20 119 4 30 22 31 15 13 34 4 22 77 32 79 54 57 20 50 26 15 92 117 48 77 79 41 91 39 92 33 6 89 92 93 73 78 52 85 H Cu H H H H H H H H H C H C H H H H H H C C H C C H C H C H H C C C C C H C 2.785 0.00 206 A 4.61 4.19 3.66 3.28 3.19 3.15 3.12 3.09 2.98 2.77 2.75 2.39 2.27 2.13 -2.01 1.92 -1.79 1.67 -1.65 1.51 1.36 1.34 1.33 1.30 1.29 1.25 1.24 1.24 1.23 -1.21 1.20 1.18 1.16 1.16 1.16 1.07 1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 2 2 2 2 1 1 1 S S S S S S S S S S P:y S S S S S S S S P:y P:z S P:x S S S P:x 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 -0.001 -6.661 -6.661 -6.661 12.567 -14.091 12.567 -6.661 12.567 -5.593 -0.001 -6.661 -5.593 -14.091 -6.661 -6.661 -5.593 10.544 -6.661 12.567 10.544 10.544 10.544 10.544 -14.091 -6.661 -6.661 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 2.00 0.00 1.00 0.00 0.67 0.00 1.00 0.67 2.00 1.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 1.00 23 51 18 56 30 33 34 29 49 16 119 50 24 13 113 113 117 1 80 78 119 54 79 117 35 19 115 30 21 78 49 33 29 34 80 17 22 H H H H H H H H H H Cu H H H C C C H C C Cu H C C H H C H H C H H H H C H H 2.789 0.00 207 A 4.32 4.28 3.53 2.49 2.40 2.11 1.98 1.95 1.94 1.91 1.86 1.80 1.64 1.63 1.60 1.60 1.58 1.51 1.40 1.39 1.35 1.33 1.27 1.20 -1.17 1.16 1.11 1.10 1.08 -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 2 1 1 1 1 2 1 S S P:y P:y P:y S S P:y S P:z S P:y S P:y S S P:y P:y P:y P:y S P:z P:z P:y S S S P:y P:y S S -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 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 12.567 -6.661 -6.661 -5.593 -5.593 12.567 -6.661 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 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.00 1.00 1.00 0.67 0.67 0.00 1.00 51 46 107 102 108 15 59 112 5 114 54 101 40 110 56 38 105 95 106 104 57 104 111 103 116 30 44 100 109 67 39 H H C C C H H C H C H C H C H H C C C C H C C C C H H C C C H 2.878 0.00 208 A 6.08 4.96 3.63 3.42 3.29 3.08 3.06 2.81 2.79 2.54 2.32 1.71 1.67 1.63 1.52 1.45 1.42 1.41 1.39 1.37 1.35 1.34 1.31 1.31 1.31 1.31 -1.25 1.25 1.24 -1.23 1.20 1.19 1.16 1.16 1.14 1.09 1.08 1.08 1.08 1.01 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 S S P:x P:x P:x P:x S P:x S P:x S P:x P:x P:x S P:z P:x P:y S S P:z S P:y P:z P:x S S P:y P:z P:y P:z P:z S S S P:y S P:y P:x P:x -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 1.324 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 10.544 -5.593 -5.593 -5.593 -6.661 12.567 -5.593 -5.593 11.972 -5.593 -5.593 -6.661 -6.661 10.544 -5.593 -6.661 -5.593 -5.593 -5.593 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.00 0.67 0.67 0.67 1.00 0.00 0.67 0.67 0.00 0.67 0.67 1.00 1.00 0.00 0.67 1.00 0.67 0.67 0.67 10 26 86 84 83 85 17 81 51 82 119 87 89 76 11 87 91 68 22 20 71 10 80 86 74 52 68 81 75 80 76 81 13 23 26 118 50 85 88 92 H H C C C C H C H C Cu C C C H C C C H H C H C C C H C C C C C C H H H C H C C C 2.917 0.00 209 A 5.02 4.20 3.85 3.42 2.78 2.57 2.05 1.93 1.79 -1.64 1.60 1.60 -1.48 1.45 1.45 1.43 1.42 1.34 1.33 1.32 1.32 1.31 1.29 1.18 1.15 1.10 1.09 1.09 1.07 1.03 1.03 3 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S P:x P:z P:x P:x S P:x S S P:x S P:z S P:x S S P:x S P:y P:y P:y S P:y S P:y S 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 11.972 -6.661 -5.593 12.567 10.544 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -0.001 -6.661 -5.593 -6.661 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.00 1.00 0.67 0.00 0.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.00 1.00 0.67 1.00 119 60 59 20 57 23 116 115 72 116 29 76 78 20 74 33 73 22 80 52 11 84 3 101 106 102 25 119 58 104 10 Cu H H H H H C C C C H C C H C H C H C H H C H C C C H Cu H C H 2.932 0.00 210 A 7.04 6.13 4.73 4.06 -3.95 3.87 3.85 2.99 2.39 2.37 2.19 2.03 1.98 1.84 1.72 1.49 1.48 1.40 1.30 1.22 -1.22 1.19 1.12 -1.06 1.04 1.04 1.03 -1.02 1 1 1 1 2 1 3 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 S S S S S S S S S S S S S S S S S S S S S P:z S S S S S P:x -6.661 -6.661 -6.661 -6.661 12.567 -6.661 1.324 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -14.091 -6.661 -6.661 10.544 -6.661 -14.091 -14.091 12.567 -5.593 -6.661 12.567 10.544 -6.661 -6.661 11.972 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 1.00 0.00 1.00 2.00 2.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 0.00 54 55 44 22 117 53 119 6 18 40 42 54 14 117 39 29 55 45 102 97 102 118 33 67 44 37 23 79 H H H H C H Cu H H H H H H C H H H H C C C C H C H H H C 2.981 0.00 211 A 9.62 6.48 5.58 5.05 4.90 3.48 3.32 3.03 2.70 2.69 2.61 2.54 -2.36 2.23 2.21 2.20 2.12 -2.07 1.94 -1.76 1.76 -1.65 1.61 1.36 1.33 1.24 -1.19 1.14 -1.10 1.03 1.02 -1.02 1.01 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 2 1 2 1 1 2 2 S S S S S S S S S P:z S S P:z S P:z P:z S P:z S P:z P:y P:z S S S P:y P:z P:z S P:y S P:y S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 11.972 -6.661 -5.593 -5.593 -6.661 11.972 -6.661 11.972 -5.593 11.972 -6.661 -6.661 -6.661 -0.001 11.972 -5.593 12.567 -5.593 -14.091 11.972 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 0.67 0.67 1.00 0.00 1.00 0.00 0.67 0.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.67 2.00 0.00 0.00 52 15 17 57 58 5 37 6 41 77 52 60 116 43 116 67 14 67 12 118 118 77 3 10 8 119 94 94 118 101 99 118 41 H H H H H H H H H C H H C H C C H C H C C C H H H Cu C C C C C C H