AMS 2021.101 r94406 2021-05-14 2024-08-07T17:17:43.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 909.351790 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VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 32.60000 2.53000 1 3 2745.10174117 7288.07848767 Methanol DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms H 0.89127164097892 4.39173816899995 2.81121266896694 adf.R=1.30 H 2.22096204330856 3.97391673384628 3.93332415402238 adf.R=1.30 N 2.00930625827593 4.41235345358163 6.59028743526114 adf.R=1.83 C 3.08019029106629 5.03230817447021 7.02047592082416 adf.R=2.00 C 4.36095554563385 4.44850725246542 7.11727541594888 adf.R=2.00 C 4.71557743517136 3.12651447899981 6.82415052158295 adf.R=2.00 N 3.90423429775928 2.18414464773113 6.35013129777117 adf.R=1.83 Cu 2.09919209287329 2.48820780262357 5.9597259991394 adf.R=1.883 C 3.0536981231473 6.50353415178327 7.4553775578119 adf.R=2.00 F 1.8135342813226 7.04374428610034 7.48874690079581 adf.R=1.72 C 6.17666363234557 2.74600025955215 7.08665953234494 adf.R=2.00 H 6.37800945215203 -11.36903835933737 4.33042950114089 adf.R=1.30 F 3.80515910194673 7.27110766437575 6.60107147326022 adf.R=1.72 F 3.59537150121869 6.66299145364536 8.70288977446855 adf.R=1.72 H 5.15122535353495 5.09625647184184 7.48219400340508 adf.R=1.30 F 6.77143432450157 2.24252584517603 5.96600867942464 adf.R=1.72 F 6.27911464366971 1.79384811927521 8.060878798259591 adf.R=1.72 F 6.94355376579014 3.79927152678032 7.4917070437109 adf.R=1.72 C 4.27607397502709 0.82151337029557 6.16785894711016 adf.R=2.00 C 4.67598587137343 0.38151679948465 4.88916492065645 adf.R=2.00 C 4.10011375396259 -0.08523265295405 7.23523033173351 adf.R=2.00 C 4.9108603622287 -0.97889698451665 4.70175560469299 adf.R=2.00 C 4.7582939343041 1.36346120460685 3.7348707946482 adf.R=2.00 C 4.35178187715556 -1.43557152970319 7.00182519912511 adf.R=2.00 C 3.54032097589991 0.39123269778703 8.56463332991637 adf.R=2.00 C 4.76133463883809 -1.90531782639882 5.74475091003613 adf.R=2.00 H 5.24483208243452 -1.33198919383134 3.72540904111681 adf.R=1.30 C 5.99539759322639 1.1582089243315 2.85266435348369 adf.R=2.00 H 4.81824098839598 2.37510162869064 4.16657401104971 adf.R=1.30 C 3.4613180922705 1.29123883267055 2.90837806491828 adf.R=2.00 H 4.1897123260558 -2.15395232325369 7.80624857016635 adf.R=1.30 H 3.72282556814262 1.47497483934544 8.635140516934699 adf.R=1.30 C 4.21047751768439 -0.27028215710262 9.77464032166119 adf.R=2.00 C 2.01516365330366 0.18187690197987 8.588802757635399 adf.R=2.00 C 5.01693193626647 -3.34177405476804 5.52492196917993 adf.R=2.00 H 6.05947577135663 1.9607234815781 2.10128611088445 adf.R=1.30 H 5.95289774166718 0.20035730276994 2.31074353771931 adf.R=1.30 H 6.91370591213959 1.17049360365497 3.45843232231332 adf.R=1.30 H 3.45089540781052 2.06575378308839 2.12548290763388 adf.R=1.30 H 2.58217341454079 1.44502035650113 3.55553189766901 adf.R=1.30 H 3.36310797389451 0.3022867835456 2.43146752426111 adf.R=1.30 H 3.97768747477456 -1.34530237724023 9.83072314692896 adf.R=1.30 H 3.84954713323882 0.19448545111796 10.7053587816669 adf.R=1.30 H 5.30366426422056 -0.15623219265084 9.726241653369421 adf.R=1.30 H 1.53635900355787 0.68656856298012 7.73265068750811 adf.R=1.30 H 1.57932172577252 0.5918374076173299 9.512745512824671 adf.R=1.30 H 1.77060961404043 -0.89124080112018 8.52853801606226 adf.R=1.30 C 5.63976713920373 -4.12754597327582 6.5110583174874 adf.R=2.00 C 4.64163920572918 -3.97264581072588 4.32536597426783 adf.R=2.00 C 5.8719689781037 -5.48464368505195 6.30937073665219 adf.R=2.00 H 5.9788677194149 -3.65971324356289 7.43713488899831 adf.R=1.30 C 4.87727412360134 -5.32889387656095 4.12154795400407 adf.R=2.00 H 4.12310786711339 -3.39982833035344 3.55428468694908 adf.R=1.30 C 5.49536380109168 -6.11305966165381 5.11028412511895 adf.R=2.00 H 6.38808020701363 -6.05938742256357 7.08080523511659 adf.R=1.30 H 4.54132158319352 -5.79653612641626 3.19407147898886 adf.R=1.30 C 5.73927598567733 -7.55414120396647 4.89649987668988 adf.R=2.00 C 5.54878797629139 -8.477691217098799 5.93902450707227 adf.R=2.00 C 6.1657076473533 -8.034011504038389 3.6459113635418 adf.R=2.00 C 5.7776494114317 -9.83870989505192 5.73714165402853 adf.R=2.00 H 5.1921152801343 -8.12814188618289 6.90974736112549 adf.R=1.30 C 6.39238971494558 -9.395434270342211 3.44418437310716 adf.R=2.00 H 6.34606333809673 -7.32970328000094 2.83162457416304 adf.R=1.30 C 6.19980705389586 -10.30368567148209 4.48866064550926 adf.R=2.00 H 5.61603171138981 -10.54150341440818 6.5570558958427 adf.R=1.30 H 6.73099594345584 -9.74804693982658 2.46776460192687 adf.R=1.30 H -1.11423910905091 1.93803627159825 8.353896793108669 adf.R=1.30 H 1.77895009980461 7.528138173003 2.80347713680881 adf.R=1.30 H 0.57418502703843 7.99878606422728 4.03579694331936 adf.R=1.30 H 0.12097527851536 6.90425524140048 2.6990235087094 adf.R=1.30 H 2.51287927055967 5.11094628177079 2.60115825064117 adf.R=1.30 C -7.67071855852274 5.99532076312672 4.78497886839956 adf.R=2.00 C -8.64994202400684 5.52900271075471 5.67925834020155 adf.R=2.00 C -10.00668351370443 5.69801029206682 5.40310891681851 adf.R=2.00 C -10.41169925916067 6.3348934388891 4.22699092518938 adf.R=2.00 C -9.44766771029863 6.80253533651751 3.32980041877799 adf.R=2.00 C -8.0908103132693 6.63578250851417 3.60625316488638 adf.R=2.00 H -8.3448858848759 5.00507333902966 6.58706411661872 adf.R=1.30 H -10.75233894261971 5.3213146507248 6.10632478891348 adf.R=1.30 H -11.47365094026393 6.46626217863388 4.01069843327281 adf.R=1.30 H -9.75382924154942 7.30973484934249 2.41260130752188 adf.R=1.30 H -7.3459593953979 7.03008418235978 2.91238514608247 adf.R=1.30 H -5.69246042327184 5.30860155359084 3.04275880287224 adf.R=1.30 C -6.2337244927157 5.81572718469308 5.07581007329986 adf.R=2.00 C -5.73193304993677 5.97741001695627 6.37837157218246 adf.R=2.00 C -4.37782329310716 5.80873768733516 6.65116313058624 adf.R=2.00 C -3.46891717308381 5.46695705362185 5.63393685661684 adf.R=2.00 C -3.97328705799687 5.30475121587197 4.33121110787111 adf.R=2.00 C -5.32658209369752 5.47689535007918 4.05740927877739 adf.R=2.00 H -6.40611267410147 6.27703980377228 7.18300628676729 adf.R=1.30 H -4.01190335889479 5.98026897011972 7.66519983878478 adf.R=1.30 H -2.37581332455473 4.2679372723655 7.79311399146963 adf.R=1.30 H -3.30059958533497 5.00283792270437 3.52624259547062 adf.R=1.30 C -2.0353986808345 5.2783505437588 5.92331315354873 adf.R=2.00 C -1.0548166124608 5.71740684159037 5.02045575872244 adf.R=2.00 C 0.3062648943792 5.53474278754349 5.25800235836237 adf.R=2.00 C 0.69302273247298 4.8747226702391 6.44752844823083 adf.R=2.00 C -0.27210806268885 4.41878717047748 7.37941720367491 adf.R=2.00 C -1.61940874710024 4.6409030865621 7.10216118121925 adf.R=2.00 H -1.37297355913698 6.23802323209167 4.11733048560171 adf.R=1.30 C 1.35823660132621 5.96859840007851 4.24896069156062 adf.R=2.00 N 0.29897396202033 2.05364827653237 5.29677961342862 adf.R=1.83 C 0.18398793513695 3.68230882648841 8.62791566101939 adf.R=2.00 C 1.76913314386696 4.78887631887335 3.34698396696154 adf.R=2.00 H 2.25493904912246 6.27653915939754 4.81123353694625 adf.R=1.30 C 0.92651502776182 7.17110182075618 3.40130654927445 adf.R=2.00 H 1.10666283289758 3.13493122094131 8.35997440836784 adf.R=1.30 C -0.8244000342902 2.65089770078655 9.14203529695836 adf.R=2.00 C 0.5621542113411599 4.68530216149517 9.732163158581891 adf.R=2.00 H 1.34276622460604 5.37840439395633 9.39097355871167 adf.R=1.30 H 0.93407679929523 4.15686875015386 10.62388112307214 adf.R=1.30 H -0.31912843102917 5.28185484369135 10.01850260534452 adf.R=1.30 H -1.73960325508523 3.12820457027449 9.5269380218874 adf.R=1.30 H -0.37986892824426 2.07756271146407 9.969380517847449 adf.R=1.30 H -0.42278242014146 2.29869303126597 5.99272787998071 adf.R=1.30 H 0.12324986744205 1.07838455623927 5.02099240048165 adf.R=1.30 H 0.07250787415273 2.63258255151472 4.47399934615682 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 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109 1.0 108 113 1.0 108 114 1.0 109 110 1.0 109 111 1.0 109 112 1.0 End End Engine ADF Basis Type DZP Core Small End XC GGA BP86 DISPERSION Grimme3 End Solvation Surf Delley Solv name=Methanol cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 909.351790 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4.25 3.58 3.42 3.41 2.94 2.02 1.98 1.97 1.93 1.74 1.62 1.61 1.61 1.52 1.49 1.35 1.18 1.17 1.17 1.10 -1.03 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 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 P:x 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 -18.911 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 11.972 -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 1.00 0.00 2.00 2.00 2.00 59 99 105 104 58 70 93 101 60 102 96 80 107 63 75 68 98 94 56 90 55 108 66 61 106 103 55 100 89 91 79 C C C C C C C C C C C C C C C C C C N C N C C C C C N C C C C -20.532 2.00 22 A 20.97 20.14 14.68 14.53 5.70 5.27 4.83 4.80 4.64 4.52 -2.58 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 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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 -20.035 2.00 24 A 12.04 5.02 4.74 4.37 4.37 3.57 3.38 3.27 3.19 3.14 3.09 3.07 2.60 1.86 1.86 1.85 1.84 1.84 1.74 1.63 1.53 1.50 1.42 1.16 1.16 1.10 1.09 1.07 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 S S S -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 -14.091 -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 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 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 59 106 105 55 58 56 67 75 96 80 69 93 60 86 81 109 87 90 61 108 110 107 58 64 72 103 101 71 74 73 C C C N C N C C C C C C C C C C C C C C C C C C C C C C C C -19.683 2.00 25 A 10.83 10.22 9.52 8.03 5.73 4.76 4.59 4.47 4.09 3.96 3.63 3.60 3.35 3.34 2.86 2.71 2.70 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 -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 2.00 106 105 87 90 93 107 96 109 110 108 97 95 89 91 104 99 100 C C C C C C C C C C C C C C C C C -19.626 2.00 26 A 10.69 10.45 9.89 8.24 4.96 4.87 4.70 3.98 3.90 3.87 3.63 3.58 3.52 3.33 3.33 3.19 3.06 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 -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 67 69 81 86 80 74 72 71 70 73 75 77 76 85 84 68 66 C C C C C C C C C C C C C C C C C -19.439 2.00 27 A 10.31 7.26 6.16 5.75 5.48 4.63 2.48 2.43 2.36 1.95 1.89 1.87 1.62 1.60 1.52 1.47 1.42 1.24 1.24 1.22 1.21 1.20 1.20 1.15 1.05 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-6.661 -6.661 11.972 -6.661 -6.661 11.972 -6.661 -6.661 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.67 91 89 88 92 95 97 94 98 37 35 90 34 38 96 41 43 96 C C C C C C C C H H C H H C H H C -18.919 2.00 31 A 13.91 13.89 13.50 13.48 10.13 10.12 8.69 8.67 1.66 1.66 -1.56 -1.18 1.14 1.13 1.11 1.10 -1.04 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 S S S S S S S S S S P:z P:z S S S S P:z -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 -6.661 11.972 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 1.00 0.00 85 84 82 83 76 77 78 79 28 27 86 81 21 22 25 26 75 C C C C C C C C H H C C H H H H C -18.786 2.00 32 A 7.43 7.25 4.29 4.07 3.64 3.50 3.43 2.69 2.62 2.35 2.31 2.29 2.28 2.28 2.27 2.19 2.02 1.98 1.94 1.71 1.69 1.27 1.22 1.14 1.11 1.08 1.07 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 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 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2.00 37 A 6.14 5.53 4.97 3.89 3.73 3.63 2.78 2.52 2.28 2.16 2.10 2.08 1.92 1.91 1.89 1.88 1.80 1.70 1.62 1.60 1.56 1.54 1.40 1.39 1.37 1.32 1.27 1.25 1.20 1.19 1.17 1.17 1.12 1.12 1.12 1.12 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S P:z P:x S S P:y S S S S P:z S P:y S P:y S S S S P:x P:x 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 -11.559 -7.381 -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 -14.091 -11.559 -18.911 -7.381 -14.091 -11.559 -14.091 -14.091 -30.323 -30.323 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -30.323 -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 1.67 1.00 2.00 2.00 1.67 2.00 2.00 2.00 2.00 1.67 2.00 1.00 2.00 1.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 102 62 93 90 99 96 63 104 100 80 95 97 115 55 92 88 117 86 75 70 59 116 55 56 87 116 98 94 115 116 60 58 66 103 101 61 117 68 C C C C C C C C C C C C F N C C F C C C C F N N C F C C F F C C C C C C F C -17.831 2.00 38 A 11.74 6.94 5.53 5.42 3.75 2.92 2.47 2.46 2.43 2.42 2.39 2.18 2.11 1.98 1.93 1.88 1.88 1.87 1.86 1.70 1.70 1.66 1.48 1.14 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 S S S S S S S S P:y S S S P:x P:x 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 -5.593 -14.091 -14.091 -14.091 -11.559 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 1.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 59 63 70 80 86 75 76 77 60 68 66 61 112 58 64 82 83 65 102 99 56 93 4 90 79 78 81 C C C C C C C C C C C C F C C C C C C C N C H C C C C -17.111 2.00 39 A 23.86 18.83 8.37 5.06 4.67 4.33 3.28 3.17 2.97 2.62 2.49 2.33 2.23 1.87 1.71 1.42 1.14 -1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S P:y S S S S S S S S P:y P:x S S P:y S -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 11.972 -6.661 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 0.00 1.00 109 110 108 107 106 29 51 47 50 74 73 49 48 105 106 31 30 106 32 C C C C C H H H H C C H H C C H H C H -17.084 2.00 40 A 23.34 20.64 7.49 5.46 4.32 3.65 2.82 2.77 2.64 2.61 2.39 2.38 1.92 -1.39 1.14 1.13 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S P:y S S S S S S S S S P:y S S S -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -14.091 11.972 -14.091 -6.661 -6.661 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.00 2.00 1.00 1.00 107 108 110 105 109 31 1 33 30 71 32 2 72 105 73 47 48 C C C C C H H H H C H H C C C H H -17.015 2.00 41 A 27.98 26.49 5.65 4.68 4.37 3.44 3.32 3.31 3.20 2.85 2.58 1.69 -1.49 1.39 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S P:x S S S S S S S S P:z P:x S -14.091 -14.091 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1.00 100 104 103 99 107 101 96 110 94 102 97 93 105 101 106 44 98 105 42 95 103 102 95 106 104 33 48 1 C C C C C C C C C C C C C C C H C C H C C C C C C H H H -16.086 2.00 46 A 6.47 6.44 6.18 5.40 5.35 4.69 4.61 3.82 3.71 3.62 3.44 2.94 2.72 2.55 2.46 2.10 1.98 1.94 1.82 1.50 1.49 1.42 1.30 1.22 1.16 1.10 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S S P:z P:z S S S S P:z S S P:z P:y S S P:y P:z P:z S S S S S S P:y -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.67 68 70 66 64 65 63 75 74 79 72 78 80 76 77 67 65 7 5 64 69 81 69 67 71 73 84 85 66 C C C C C C C C C C C C C C C C H H C C C C C C C C C C -16.028 2.00 47 A 4.67 4.18 3.26 3.05 2.71 2.43 2.10 2.06 2.06 1.98 1.80 1.77 1.76 1.75 1.70 1.69 1.50 1.49 1.45 1.41 1.35 1.34 1.26 1.23 1.22 1.17 1.17 1.17 1.16 1.15 1.09 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S S P:y P:z P:x S S S S S S S P:x P:y S S P:y S S S S S P:y S S P:y P:y -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -11.559 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -18.911 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -5.593 -5.593 2.00 2.00 1.67 2.00 2.00 2.00 2.00 2.00 0.67 1.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 0.67 0.67 75 86 112 80 96 90 81 63 61 115 62 83 68 93 79 82 78 66 60 85 98 104 81 87 56 58 102 92 70 60 3 76 80 C C F C C C C C C F C C C C C C C C C C C C C C N C C C C C H C C -15.712 2.00 48 A 7.16 6.49 6.45 6.13 5.39 5.25 4.94 4.02 3.23 3.07 2.76 2.39 2.37 2.29 2.19 1.78 1.74 1.69 1.62 1.57 1.50 1.42 1.31 1.22 1.11 1.10 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:z S S S S S P:z S S S P:x P:z S P:x S S P:x P:x S S S P:x P:x S S -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -6.661 -6.661 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 2.00 1.00 0.67 0.67 1.00 1.00 89 87 91 93 95 97 92 88 98 90 100 94 104 88 96 35 94 38 37 92 98 34 107 39 103 101 41 43 C C C C C C C C C C C C C C C H C H H C C H C H C C H H -15.678 2.00 49 A 7.42 7.15 6.88 5.52 4.93 4.74 4.70 4.58 3.95 3.46 3.35 2.36 2.08 1.98 1.87 1.82 1.80 1.74 1.67 1.57 1.55 1.54 1.46 1.37 1.34 1.25 1.24 1.14 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S S S S P:z S S S S P:y P:y P:z S S S S P:y P:y P:y P:y S P:z S S S -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 2.00 2.00 2.00 81 85 84 80 82 77 76 83 86 68 66 78 79 82 83 63 28 27 25 26 79 78 65 64 74 75 72 65 69 C C C C C C C C C C C C C C C C H H H H C C C C C C C C C -15.524 2.00 50 A 4.99 4.36 4.24 3.66 2.90 2.70 2.24 2.14 2.11 1.95 1.82 1.80 1.71 1.70 1.64 1.58 1.54 1.42 1.40 1.33 1.28 1.27 1.26 1.25 1.25 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:z P:z S S P:y S P:x P:y P:y S S P:x P:x P:x P:x S S S P:x S P:x S S -11.559 -5.593 -14.091 -11.559 -11.559 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -11.559 -14.091 -14.091 -7.381 -11.559 -5.593 -7.381 -14.091 -14.091 -14.091 -5.593 -14.091 -11.559 -14.091 -14.091 1.67 0.67 2.00 1.67 1.67 2.00 2.00 0.67 2.00 0.67 0.67 1.67 2.00 2.00 1.00 1.67 0.67 1.00 2.00 2.00 2.00 0.67 2.00 1.67 2.00 2.00 117 62 59 114 113 103 90 61 87 58 60 112 88 99 55 116 61 56 91 58 110 60 96 115 60 94 F C C F F C C C C C C F C C N F C N C C C C C F C C -15.488 2.00 51 A 7.15 6.72 5.66 5.52 5.39 4.00 2.96 2.24 2.17 2.10 1.93 1.93 1.86 1.86 1.29 1.27 1.23 1.14 1.12 1.05 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 P:y P:y P:x P:y P:x P:x P:x P:y S S P:z S S P:x S P:z P:x P:y P:x S S P:y P:x P:x -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -7.381 -11.559 -14.091 -14.091 -11.559 -14.091 -14.091 -11.559 -14.091 -11.559 -11.559 -5.593 -11.559 -14.091 -14.091 -5.593 -5.593 -7.381 0.67 0.67 1.67 1.67 0.67 0.67 1.00 1.67 2.00 2.00 1.67 2.00 2.00 1.67 2.00 1.67 1.67 0.67 1.67 2.00 2.00 0.67 0.67 1.00 61 58 112 117 62 60 55 114 90 87 113 101 99 116 102 115 113 60 115 96 92 59 91 56 C C F F C C N F C C F C C F C F F C F C C C C N -15.307 2.00 52 A 4.86 4.47 4.14 4.03 3.67 2.93 2.69 2.35 2.30 2.11 1.87 1.53 1.53 1.48 1.48 1.43 1.39 1.32 1.32 1.22 1.17 1.15 1.09 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S S P:x P:z S P:x S P:x P:z P:y P:x P:z P:z P:y S S P:y P:y S S S S S -7.381 -14.091 -14.091 -14.091 -14.091 -5.593 -11.559 -14.091 -11.559 -14.091 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -6.661 1.00 2.00 2.00 2.00 2.00 0.67 1.67 2.00 1.67 2.00 1.67 0.67 0.67 0.67 0.67 1.67 0.67 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 1.00 56 70 63 81 86 60 115 64 112 65 117 64 62 62 68 116 85 71 73 66 82 78 84 83 79 3 N C C C C C F C F C F C C C C F C C C C C C C C C H -15.083 2.00 53 A 11.76 4.95 4.48 4.21 3.73 3.65 3.07 2.90 2.85 2.73 2.64 2.48 2.23 2.19 2.17 1.75 1.69 1.60 1.58 1.56 1.51 1.38 1.35 1.35 1.17 1.15 1.11 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 1 P:z P:z S S P:y S S S P:x P:z S P:z S P:x P:z P:x S S P:x P:y P:x P:x P:z S P:z S P:x P:z P:x -11.559 -5.593 -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 -11.559 -11.559 -14.091 -5.593 -14.091 -11.559 -5.593 -11.559 -30.323 -14.091 -5.593 -5.593 -11.559 -5.593 -11.559 -6.661 -5.593 -6.661 -11.559 -5.593 -5.593 1.67 0.67 2.00 2.00 1.67 2.00 2.00 2.00 1.67 1.67 2.00 0.67 2.00 1.67 0.67 1.67 2.00 2.00 0.67 0.67 1.67 0.67 1.67 1.00 0.67 1.00 1.67 0.67 0.67 114 61 92 89 117 94 95 88 113 112 98 96 91 112 90 114 114 97 91 62 117 61 116 35 93 38 115 87 88 F C C C F C C C F F C C C F C F F C C C F C F H C H F C C -15.069 2.00 54 A 12.54 9.12 8.36 7.31 5.54 5.30 4.66 4.63 3.32 3.11 2.61 2.08 1.90 1.69 1.47 1.36 1.33 1.32 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:y P:y P:x P:x P:x P:x P:y S P:z P:y P:x P:y P:x P:z P:z P:y S P:x -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -30.323 -5.593 -5.593 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -30.323 11.972 1.67 1.67 1.67 0.67 1.67 1.67 1.67 1.67 2.00 0.67 0.67 1.67 0.67 1.67 1.67 1.67 1.67 2.00 0.00 113 113 112 61 113 112 114 117 113 61 61 117 62 115 116 112 114 112 61 F F F C F F F F F C C F C F F F F F C -15.052 2.00 55 A 7.18 7.05 6.80 6.71 6.09 5.92 5.34 5.21 5.09 4.70 2.80 1.96 1.92 1.86 1.85 1.80 1.75 1.69 1.68 1.64 1.61 1.58 1.56 1.53 1.52 1.15 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 S S S S S S P:z P:z P:z P:z S S P:y P:y P:y P:y S S S S P:x S S P:x P:x -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 82 83 79 78 85 84 77 76 86 75 81 80 28 27 85 76 77 84 25 26 22 21 80 24 23 75 81 C C C C C C C C C C C C H H C C C C H H H H C H H C C -15.042 2.00 56 A 12.29 7.94 5.51 4.36 4.13 4.02 3.74 3.67 3.54 3.47 2.78 2.61 2.57 2.05 1.87 1.86 1.85 1.24 1.22 1.15 1.08 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z P:z P:x P:x P:z S S S P:y S S P:z S S P:z S S P:z S P:z P:x S S -11.559 -5.593 -11.559 -11.559 -11.559 -14.091 -14.091 -14.091 -11.559 -14.091 -14.091 -5.593 -14.091 -30.323 -5.593 -14.091 -14.091 -5.593 -6.661 11.972 -5.593 -6.661 -6.661 1.67 0.67 1.67 1.67 1.67 2.00 2.00 2.00 1.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 1.00 0.00 0.67 1.00 1.00 114 61 113 114 112 88 91 98 113 97 94 96 92 114 90 89 95 93 37 61 89 34 43 F C F F F C C C F C C C C F C C C C H C C H H -14.986 2.00 57 A 22.62 15.07 11.53 11.44 9.27 8.15 5.67 3.72 3.07 2.67 1.31 1.10 1.04 1 1 1 1 1 1 1 1 1 2 1 1 1 P:y P:z P:z P:y P:z P:z P:x S S P:z P:y P:x P:z -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 11.972 -5.593 -11.559 -5.593 1.67 0.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 0.67 1.67 0.67 116 62 115 115 116 117 115 116 115 62 62 116 60 F C F F F F F F F C C F C -14.911 2.00 58 A 9.35 7.28 6.68 6.37 6.19 5.40 5.04 3.14 1.54 1.52 1.41 1.38 1.34 1.22 1.18 1.09 1.07 1.06 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:z P:y P:x S P:x S S S P:y S S S S P:y S -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -14.091 -11.559 -14.091 -30.323 -14.091 11.972 -30.323 -14.091 -14.091 -14.091 -11.559 -14.091 1.67 1.67 1.67 1.67 0.67 1.67 1.67 0.67 2.00 1.67 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 1.67 2.00 112 117 115 116 62 114 117 61 59 115 105 117 106 62 112 102 69 108 112 67 F F F F C F F C C F C F C C F C C C F C -14.893 2.00 59 A 5.39 4.42 4.28 3.69 2.30 2.26 2.21 2.20 2.20 2.06 1.99 1.96 1.91 1.78 1.69 1.68 1.57 1.52 1.50 1.49 1.47 1.44 1.38 1.29 1.24 1.21 1.16 1.14 1.11 1.10 1.07 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:z S S S S S P:x S S S P:x P:z P:x P:z P:x P:x P:z P:z P:z P:y P:z S P:y P:z S P:x S S -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 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2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 1.00 0.67 1.00 0.67 81 69 67 86 80 83 72 84 74 85 76 73 71 77 82 84 82 75 65 78 67 85 70 112 3 64 27 85 28 79 C C C C C C C C C C C C C C C C C C C C C C C F H C H C H C -14.515 2.00 61 A 4.87 4.62 4.22 3.86 3.71 3.61 3.44 3.16 2.62 2.07 2.06 1.94 1.92 1.69 1.64 1.50 1.48 1.45 1.32 1.30 1.21 1.20 1.13 1.10 1.08 1.08 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:x P:z P:x P:z S S S S S S S S S P:x S S S P:x S S P:z P:x P:x S -5.593 -14.091 -5.593 -14.091 -7.381 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 0.67 2.00 0.67 2.00 1.00 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 97 96 94 93 55 95 102 98 105 106 94 98 99 40 39 43 41 96 87 90 97 95 59 95 92 98 101 91 C C C C N C C C C C C C C H H H H C C C C C C C C C C C -14.455 2.00 62 A 4.29 4.15 3.57 3.48 3.47 3.44 3.39 3.11 2.89 2.83 2.61 2.16 2.15 2.00 1.84 1.82 1.40 1.36 1.35 1.31 1.21 1.08 1.07 1.06 1.05 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:y P:z P:z S S S P:z S S S P:y S S S P:z S P:y P:y P:y S S S P:x P:x -5.593 -14.091 -7.381 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 0.67 2.00 1.00 0.67 0.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 2.00 2.00 0.67 0.67 77 75 56 63 78 76 80 69 67 79 70 79 78 75 24 23 21 65 22 64 66 68 74 72 73 60 76 C C N C C C C C C C C C C C H H H C H C C C C C C C C -13.829 2.00 63 A 6.44 5.24 4.53 4.30 3.77 3.72 3.70 3.59 3.06 3.04 2.33 1.92 1.90 1.65 1.53 1.48 1.44 1.40 1.35 1.23 1.17 1.14 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S S S S P:z P:z P:z P:x S P:x P:z P:x S S P:y S S P:x P:y P:y -7.381 -5.593 -14.091 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -18.911 -14.091 -5.593 -7.381 -5.593 1.00 0.67 2.00 1.00 1.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 2.00 0.67 2.00 2.00 0.67 1.00 0.67 55 102 104 42 44 100 99 101 100 104 103 4 105 103 59 59 58 58 55 105 106 56 104 N C C H H C C C C C C H C C C C C C N C C N C -13.718 2.00 64 A 7.48 5.03 4.04 3.91 3.73 3.47 3.40 3.40 3.35 3.30 3.01 2.11 1.88 1.84 1.58 1.54 1.53 1.51 1.43 1.17 1.14 1.13 1.11 1.11 1.11 1.08 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 P:y P:y S S S S P:z P:z P:z P:x S S P:y P:z P:y P:x P:x P:y P:y P:x P:x P:y P:y P:y P:x S P:x S -7.381 -5.593 -6.661 -14.091 -6.661 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -14.091 -11.559 -18.911 1.00 0.67 1.00 2.00 1.00 2.00 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 1.67 1.67 0.67 0.67 0.67 2.00 1.67 2.00 56 63 5 66 7 68 68 66 64 60 70 60 65 65 69 62 55 59 67 112 117 117 58 61 102 69 116 56 N C H C H C C C C C C C C C C C N C C F F F C C C C F N -13.600 2.00 65 A 9.37 9.01 5.18 4.73 4.02 3.62 3.08 3.07 2.94 2.72 2.43 2.29 1.96 1.69 1.62 1.61 1.56 1.50 1.40 1.39 1.37 1.34 1.30 1.21 1.16 1.14 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:x P:x P:z S S S S P:x S P:y P:x S P:y S S S S S P:y P:x P:z S -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 1.00 1.00 2.00 1.00 1.00 0.67 0.67 0.67 2.00 106 105 101 103 102 104 100 99 45 46 108 109 109 110 107 105 100 110 32 50 107 1 49 99 106 108 104 C C C C C C C C H H C C C C C C C C H H C H H C C C C -13.543 2.00 66 A 8.32 7.35 5.18 4.40 4.31 4.03 3.77 3.41 3.33 3.23 3.23 3.09 3.02 2.90 2.64 2.53 2.22 2.03 2.01 1.78 1.64 1.59 1.51 1.46 1.42 1.35 1.29 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:z P:x P:z S S P:z P:z S S P:z S S P:x P:z P:x S S S P:y P:x P:x P:y P:x P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -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 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 87 93 88 91 98 90 92 37 35 94 95 34 38 89 41 43 89 97 92 39 40 36 88 97 96 91 99 94 C C C C C C C H H C C H H C H H C C C H H H C C C C C C -13.528 2.00 67 A 8.48 7.45 6.14 5.20 4.94 4.22 3.94 3.59 3.48 3.41 3.13 3.08 2.86 2.59 2.56 2.51 1.99 1.76 1.73 1.66 1.62 1.51 1.20 1.19 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:y P:z P:z S S S S P:z S P:z S P:y P:z P:y S S S P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 81 80 82 85 83 86 84 79 28 27 25 26 78 21 76 22 84 77 83 3 24 23 70 75 77 C C C C C C C C H H H H C H C H C C C H H H C C C -13.495 2.00 68 A 9.76 8.53 5.30 5.16 4.50 3.92 3.89 3.78 3.17 2.73 2.23 2.07 2.02 1.88 1.74 1.59 1.51 1.49 1.47 1.40 1.40 1.38 1.35 1.22 1.18 1.18 1.16 1.05 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 S S S S P:z P:y P:z P:y S S S S P:y P:x S P:x S S P:z S S P:y P:x P:y S S S P:z P:z -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 0.67 0.67 67 69 64 65 70 68 63 66 6 8 71 73 67 74 72 72 74 68 65 14 10 69 71 73 20 15 66 73 71 C C C C C C C C H H C C C C C C C C C H H C C C H H C C C -12.871 2.00 69 A 14.14 5.66 5.06 4.89 4.33 3.95 3.84 3.39 2.70 2.64 2.08 1.82 1.60 1.51 1.46 1.33 1.14 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x P:y S P:y P:x P:z P:y P:y P:x P:x P:x P:y P:z P:y S P:z S -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -7.381 -5.593 -11.559 -11.559 -7.381 -11.559 -11.559 -5.593 -14.091 -5.593 -14.091 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.67 1.67 1.00 1.67 1.67 0.67 2.00 0.67 2.00 57 52 58 60 53 59 59 57 55 102 112 116 57 112 115 70 58 101 60 N H C C H C C N N C F F N F F C C C C -12.785 2.00 70 A 11.54 5.64 4.77 4.47 3.83 3.57 2.64 2.50 2.46 2.18 1.75 1.54 1.39 1.36 1.33 1.17 1.16 1.15 1.13 1.12 1.11 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:z S P:x P:x P:x P:y S P:z S P:x P:x P:x P:y P:z P:z S S P:x P:z S S S P:z -7.381 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 10.544 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 57 52 99 96 90 57 36 104 54 57 106 89 106 95 91 52 38 92 103 39 46 34 100 N H C C C N H C H N C C C C C H H C C H H H C -12.711 2.00 71 A 19.63 6.82 4.84 3.73 3.57 3.18 2.61 1.52 1.47 1.31 1.24 1.08 1.07 1.04 1.04 1.04 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:y S P:y P:y P:y S S S P:z P:z P:z P:y P:y S P:z S -7.381 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 10.544 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 57 53 70 75 86 52 3 53 66 68 85 83 84 26 76 25 N H C C C H H H C C C C C H C H -12.696 2.00 72 A 20.37 16.29 11.72 7.38 2.45 1.57 1.48 1.05 1.05 1.03 1 1 1 1 2 1 2 1 1 1 P:z P:y S S S P:x S P:y P:x P:x -7.381 -7.381 -6.661 -6.661 10.544 -5.593 10.544 -5.593 -5.593 -7.381 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.67 0.67 1.00 57 57 54 53 54 99 53 70 105 57 N N H H H C H C C N -12.611 2.00 73 A 13.80 4.63 4.04 2.94 2.45 2.26 1.99 1.92 1.68 1.67 1.63 1.55 1.53 1.48 1.43 1.33 1.24 1.21 1.13 1.06 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 2 P:z S S P:y P:x P:x P:x P:z P:y P:z P:y P:z P:y P:y P:x P:x P:x P:y P:z P:y P:x S -7.381 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -7.381 10.544 1.00 1.00 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 0.00 57 52 54 60 58 57 59 102 102 101 55 99 70 59 103 55 106 86 56 75 56 52 N H H C C N C C C C N C C C C N C C N C N H -12.569 2.00 74 A 6.21 4.39 3.84 3.55 3.43 2.19 2.18 2.05 2.02 1.94 1.91 1.79 1.71 1.70 1.70 1.63 1.60 1.55 1.46 1.35 1.32 1.30 1.20 1.04 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y P:z P:x P:z P:z P:x P:y P:y P:y P:y P:y P:z P:y P:z P:x P:y P:z P:y P:y S P:z P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -7.381 -5.593 -5.593 -14.091 -5.593 -11.559 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 2.00 0.67 1.67 63 70 64 69 65 68 58 60 56 56 66 57 67 79 64 65 59 57 63 56 55 68 77 67 73 115 C C C C C C C C N N C N C C C C C N C N N C C C C F -12.537 2.00 75 A 5.38 4.11 3.67 3.62 3.11 3.10 2.28 2.24 2.09 2.07 2.07 1.70 1.69 1.63 1.59 1.56 1.52 1.48 1.42 1.39 1.16 1.13 1.13 1.08 1.08 1.08 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:z P:z P:z P:z P:x P:y P:x P:x P:x P:z P:y P:y P:x P:y P:z P:z P:y P:z P:x P:y P:x P:y P:z -5.593 -5.593 -5.593 -7.381 -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 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 102 103 63 55 100 99 101 56 70 105 65 58 106 101 64 60 66 94 67 96 93 69 104 104 59 102 109 103 C C C N C C C N C C C C C C C C C C C C C C C C C C C C -12.022 2.00 76 A 6.88 4.18 4.07 3.99 3.85 3.81 3.63 3.26 3.18 3.12 2.99 2.92 2.87 2.73 2.29 2.28 2.08 1.87 1.81 1.79 1.69 1.51 1.50 1.37 1.34 1.34 1.31 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S S S S S P:x S P:x S S S S P:x P:x S S P:x S P:x S P:z P:x S -6.661 -6.661 -5.593 -6.661 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -14.091 1.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 2.00 36 38 90 34 43 90 41 92 91 93 89 87 88 93 95 97 98 94 97 99 37 35 88 39 92 40 95 105 87 H H C H H C H C C C C C C C C C C C C C H H C H C H C C C -11.992 2.00 77 A 6.59 4.15 4.12 3.81 3.73 3.69 3.44 3.19 3.15 3.15 3.07 3.07 2.93 2.74 2.47 2.46 2.34 2.17 2.13 1.87 1.83 1.67 1.66 1.64 1.23 1.23 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 1 1 S S S S S S P:y S S S S S P:y P:y S S P:y S S S S S S P:y P:y S S -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -14.091 -14.091 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 2.00 3 25 26 86 21 22 86 84 85 82 83 80 80 81 76 77 70 78 79 27 28 23 24 83 67 81 75 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 -11.942 2.00 78 A 5.80 5.60 5.28 5.19 5.07 4.45 3.89 3.58 3.58 3.55 2.71 2.62 2.28 2.09 1.89 1.13 1.10 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:x P:z P:x P:x P:x P:x P:x P:x P:z 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 93 95 96 87 91 98 90 88 97 89 92 94 105 94 97 106 92 89 99 C C C C C C C C C C C C C C C C C C C -11.912 2.00 79 A 6.08 5.74 5.43 5.04 4.96 4.33 4.32 4.30 3.92 3.59 3.30 2.67 1.90 1.82 1.49 1.41 1.40 1.31 1.31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:y P:z P:y P:y P:y P:y P:y P:x P:y 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 80 85 86 76 82 75 77 84 79 78 83 75 67 83 78 69 77 84 C C C C C C C C C C C C C C C C C C C -11.760 2.00 80 A 19.29 11.40 8.43 6.15 4.98 4.79 3.57 2.98 2.45 2.38 2.15 1.92 1.80 1.78 1.70 1.49 1.21 1.19 1.04 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:x P:z P:y P:y S P:y P:y P:y P:x P:y P:x P:x P:y P:z -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -11.559 -7.381 -6.661 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -7.381 -5.593 -7.381 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.00 1.67 0.67 1.67 1.67 1.67 0.67 1.00 0.67 1.00 114 113 112 113 113 56 114 115 55 4 114 59 112 116 116 63 57 60 55 F F F F F N F F N H F C F F F C N C N -11.679 2.00 81 A 31.86 15.27 10.92 9.20 6.15 5.82 4.49 1.40 1.15 1.11 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:y P:z P:z P:y P:x D:xz -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 33.273 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 0.00 112 114 113 113 112 114 113 115 56 61 F F F F F F F F N C -11.599 2.00 82 A 18.91 10.37 9.04 8.88 7.68 5.90 4.71 3.64 3.01 2.09 1.85 1.85 1.44 1.38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:y P:x P:x P:z P:x P:x P:z P:y P:y P:z -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.67 1.67 1.67 1.67 1.67 115 116 113 114 112 116 56 113 117 63 116 114 117 115 F F F F F F N F F C F F F F -11.568 2.00 83 A 37.74 22.01 11.11 10.15 2.96 1.99 1.27 1 1 1 1 1 1 1 P:z P:x P:z P:x P:x P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 1.67 117 115 116 116 117 116 115 F F F F F F F -11.540 2.00 84 A 20.17 7.16 7.01 6.14 4.49 4.12 2.67 1.68 1.59 1.52 1.45 1.42 1.28 1.19 1.18 1.16 1.16 1.08 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:y P:y P:x P:z P:y S S S P:x P:y S P:y P:x S S -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -7.381 -18.911 -6.661 -6.661 -7.381 -7.381 -6.661 -5.593 -5.593 -14.091 -14.091 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 2.00 117 115 116 116 117 56 117 55 56 5 7 57 56 4 68 104 63 60 F F F F F N F N N H H N N H C C C C -11.398 2.00 85 A 4.21 3.77 3.58 3.04 2.91 2.72 2.30 2.23 2.17 2.11 2.07 2.05 2.00 1.82 1.67 1.67 1.59 1.58 1.54 1.47 1.47 1.29 1.16 1.09 1.03 1.02 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:x P:y P:z P:x P:x P:x P:z P:y P:z P:x P:x P:x P:x P:x S P:z P:y S P:y P:x P:y P:x S 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 -11.559 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -11.559 -11.559 -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 1.67 0.67 1.00 0.67 0.67 1.00 0.67 1.67 1.67 0.67 1.00 0.67 104 91 88 90 105 87 87 107 103 92 92 106 89 89 98 109 117 108 42 103 105 33 90 114 117 101 5 93 C C C C C C C C C C C C C C C C F C H C C H C F F C H C -11.354 2.00 86 A 3.87 3.76 3.75 3.69 3.58 2.85 2.33 1.96 1.76 1.66 1.65 1.56 1.51 1.48 1.46 1.44 1.42 1.38 1.36 1.28 1.27 1.22 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:y P:x P:x S S P:x P:z P:y P:y S S P:y P:y P:z P:y P:y S P:y P:y P:x P:z P:x -5.593 -11.559 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -11.559 -5.593 -5.593 0.67 1.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.67 0.67 0.67 0.67 1.00 1.67 0.67 1.67 0.67 0.67 107 112 106 105 44 42 110 100 106 69 46 45 100 115 105 109 74 2 114 108 115 104 59 C F C C H H C C C C H H C F C C C H F C F C C -11.309 2.00 87 A 6.27 5.81 5.67 5.26 4.40 4.32 4.28 3.96 3.80 3.12 3.10 3.09 3.05 2.57 2.37 1.89 1.89 1.87 1.52 1.51 1.43 1.38 1.29 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 P:z P:y P:y P:z P:y P:y P:x P:y P:x P:z P:y P:z P:z P:y P:y P:y P:z P:z P:z P:y P:z 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 86 82 85 81 83 79 80 84 81 75 76 84 83 67 78 77 77 78 80 72 85 82 75 71 C C C C C C C C C C C C C C C C C C C C C C C C -11.289 2.00 88 A 5.42 4.25 4.19 3.28 2.78 2.76 2.41 2.31 1.98 1.90 1.84 1.82 1.64 1.62 1.57 1.44 1.36 1.36 1.35 1.35 1.28 1.26 1.13 1.09 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 1 1 P:x P:z S S P:x P:x S P:x P:x P:z P:y P:x P:x P:x P:x P:z P:x P:x P:x P:x P:x P:x P:x P:z P:x S -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -18.911 0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 2.00 94 98 40 39 90 101 96 89 95 91 113 100 93 108 105 95 87 117 104 88 113 103 96 88 92 55 C C H H C C C C C C F C C C C C C F C C F C C C C N -11.267 2.00 89 A 2.72 2.46 2.25 2.22 2.05 1.80 1.78 1.63 1.61 1.57 1.39 1.32 1.31 1.31 1.30 1.28 1.26 1.24 1.07 1.06 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:y P:x P:y P:y S P:y P:x P:x S P:z P:x S P:x P:z P:x P:y P:z P:y -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -7.381 -5.593 -6.661 -11.559 -11.559 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 0.67 0.67 0.67 0.67 1.67 0.67 1.00 0.67 1.00 1.67 1.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.67 1.67 0.67 0.67 98 89 92 91 112 97 55 87 35 115 114 59 4 90 88 37 106 96 115 116 79 69 C C C C F C N C H F F C H C C H C C F F C C -11.230 2.00 90 A 4.43 4.38 3.59 3.35 2.98 2.62 2.45 2.45 2.35 2.30 2.28 2.20 1.90 1.74 1.74 1.72 1.69 1.68 1.58 1.41 1.32 1.23 1.12 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:y P:y S P:z P:z S S S P:y P:z P:y P:y P:y P:z P:y P:y P:y P:y P:z P:y S -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -6.661 -14.091 -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 1.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 1.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 27 28 69 85 67 86 81 84 74 26 25 70 69 82 72 84 78 83 73 79 81 71 67 74 19 H H C C C C C C C H H C C C C C C C C C C C C C H -11.178 2.00 91 A 3.94 3.67 3.37 3.15 3.11 3.05 2.64 2.55 2.24 2.20 2.02 1.96 1.93 1.91 1.80 1.75 1.49 1.47 1.47 1.38 1.37 1.37 1.34 1.32 1.16 1.14 1.13 1.12 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:z P:x P:x S P:z P:z P:x P:y P:z P:x P:x P:z P:y P:z S P:y S P:x P:y P:y P:y P:y P:x P:y S P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 108 101 97 104 94 100 109 44 100 96 105 110 93 98 95 106 87 103 42 106 32 107 100 96 55 105 88 93 33 107 C C C C C C C H C C C C C C C C C C H C H C C C N C C C H C -11.128 2.00 92 A 2.95 2.85 2.84 2.78 2.44 1.86 1.85 1.84 1.83 1.70 1.70 1.69 1.58 1.56 1.56 1.51 1.48 1.45 1.39 1.32 1.31 1.27 1.25 1.25 1.24 1.19 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z S P:y S S S P:x S S P:y P:y P:z S P:x S P:z S P:z P:z S P:x P:x -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 2.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 41 37 43 35 105 95 39 108 40 38 34 110 93 87 109 107 91 2 107 21 94 22 97 98 31 89 106 H H H H C C H C H H H C C C C C C H C H C H C C H C C -11.071 2.00 93 A 4.35 3.48 3.00 2.99 2.95 2.80 2.48 2.37 2.19 2.05 1.99 1.97 1.93 1.70 1.66 1.53 1.52 1.41 1.22 1.22 1.13 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z S P:y P:z P:z S P:y S S P:y P:y P:x S P:y P:x P:y P:x P:z P:z S -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 69 74 73 76 5 68 66 79 21 69 19 24 64 66 65 15 65 75 74 66 65 67 28 C C C C H C C C H C H H C C C H C C C C C C H -11.065 2.00 94 A 4.94 3.77 3.63 3.63 3.45 3.38 3.20 2.62 2.61 2.58 2.08 1.97 1.52 1.49 1.48 1.12 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y S P:z P:y S S S P:y S P:z P:z P:z P:y S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -11.559 -6.661 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.67 1.00 67 72 77 71 68 7 78 64 23 22 12 66 10 68 67 72 114 21 C C C C C H C C H H H C H C C C F H -11.016 2.00 95 A 5.29 3.93 3.74 3.33 3.28 3.27 3.08 2.96 2.90 2.75 2.53 2.35 1.94 1.74 1.74 1.60 1.42 1.31 1.25 1.12 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 P:z P:y S P:z P:z S S P:y P:y P:y P:x S S P:x P:y P:x S P:x S P:z P:x P:y S -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -11.559 -6.661 -7.381 -14.091 -5.593 -11.559 -11.559 -6.661 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.67 1.00 1.00 2.00 0.67 1.67 1.67 1.00 106 110 29 105 109 4 47 107 108 109 59 2 31 110 59 115 44 56 102 100 116 115 42 C C H C C H H C C C C H H C C F H N C C F F H -10.945 2.00 96 A 8.26 4.68 4.50 3.65 3.16 3.15 3.02 2.81 2.77 2.70 2.64 2.51 2.40 2.18 2.02 1.99 1.90 1.90 1.81 1.81 1.79 1.76 1.65 1.53 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 P:x S S P:x P:x P:y P:z P:y P:x P:z P:x P:z P:y P:y P:y S P:y S P:z S P:x S P:x P:z P:x P:z -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -6.661 -5.593 -6.661 -11.559 -6.661 -11.559 -11.559 -5.593 -5.593 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.67 1.00 1.67 1.67 0.67 0.67 73 18 17 74 71 69 67 113 69 105 72 74 108 74 107 2 55 13 69 31 116 11 113 113 107 108 C H H C C C C F C C C C C C C H N H C H F H F F C C -10.921 2.00 97 A 5.75 4.56 4.04 3.79 2.93 2.90 2.79 2.60 2.20 2.11 2.10 2.05 1.91 1.84 1.82 1.75 1.67 1.57 1.43 1.40 1.33 1.33 1.31 1.25 1.22 1.17 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z S S P:z P:y P:z P:x P:y P:y P:z P:x P:z P:y S S S P:y S P:z P:y P:x P:y P:z P:x -11.559 -5.593 -5.593 -11.559 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.67 0.67 0.67 1.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 114 110 109 113 106 47 29 108 107 102 72 101 109 67 71 105 106 13 11 2 104 31 99 103 100 110 104 106 F C C F C H H C C C C C C C C C C H H H C H C C C C C C -10.802 2.00 98 A 11.62 5.65 4.02 3.30 2.82 2.64 1.89 1.78 1.74 1.61 1.49 1.49 1.48 1.48 1.36 1.30 1.29 1.26 1.17 1.15 1.15 1.14 1.14 1.12 1.12 1.12 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z P:z P:y P:z P:x P:x P:y P:y P:y P:y P:z P:z P:x P:x P:y P:y P:y P:z P:y P:x P:z P:z S S P:y P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -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 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 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 0.67 116 115 117 117 116 115 60 115 69 112 70 67 116 66 105 72 73 68 63 56 65 107 71 108 73 11 31 108 86 F F F F F F C F C F C C F C C C C C C N C C C C C H H C C -10.800 2.00 99 A 7.54 3.60 3.53 3.49 3.01 2.76 2.64 2.59 2.57 2.37 2.37 2.26 2.00 1.57 1.50 1.49 1.41 1.40 1.33 1.32 1.18 1.07 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 P:x P:y P:y P:x P:y P:y P:z P:y P:y P:y P:y P:z P:y P:z S P:z P:z P:x P:x P:z P:z P:x P:z S P:z P:z -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -7.381 -11.559 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -5.593 1.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 1.00 1.67 1.67 0.67 0.67 1.00 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 117 117 86 116 81 70 113 75 80 56 113 115 63 68 3 71 85 113 60 82 78 72 114 11 66 77 F F C F C C F C C N F F C C H C C F C C C C F H C C -10.783 2.00 100 A 5.10 4.65 4.51 4.50 4.30 3.36 3.35 2.95 2.46 2.44 2.25 2.18 2.10 2.08 2.07 1.98 1.95 1.60 1.59 1.57 1.52 1.39 1.35 1.27 1.22 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 P:z P:y P:z P:y P:z P:x P:x P:x P:z S S P:z S P:x P:z P:x S P:x P:x P:x P:x P:x P:x S P:x P:x P:x -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -6.661 -6.661 -11.559 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -5.593 -7.381 -5.593 0.67 1.67 1.67 1.67 0.67 1.67 1.67 1.67 0.67 1.00 1.00 1.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.67 0.67 1.00 0.67 1.00 0.67 98 113 113 112 95 112 115 113 92 39 38 115 35 89 89 92 41 96 90 59 93 114 99 4 87 55 102 C F F F C F F F C H H F H C C C H C C C C F C H C N C -10.778 2.00 101 A 5.72 4.88 4.52 3.90 3.63 3.47 3.32 3.26 3.10 2.99 2.88 2.53 2.10 2.03 1.94 1.82 1.81 1.79 1.73 1.68 1.56 1.48 1.37 1.36 1.30 1.30 1.29 1.18 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 P:z P:z P:z P:z S S P:z S P:x S P:z P:x P:x P:y P:z S S S P:x P:y P:x P:z P:y P:x P:z P:y S P:x P:z -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 -11.559 -11.559 -6.661 -6.661 -6.661 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -5.593 -6.661 -11.559 -5.593 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 1.67 1.67 1.00 1.00 1.00 0.67 1.67 1.67 0.67 0.67 1.67 1.67 0.67 1.00 1.67 0.67 88 91 94 97 40 34 98 43 94 37 95 97 92 113 113 39 38 41 89 112 115 92 91 112 115 88 35 113 89 C C C C H H C H C H C C C F F H H H C F F C C F F C H F C -10.768 2.00 102 A 6.38 6.36 5.24 5.12 5.01 4.08 4.08 3.91 3.75 3.74 3.74 3.49 3.42 3.32 3.30 2.99 2.93 2.83 2.14 1.94 1.81 1.58 1.56 1.55 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z S P:z S P:y S P:z P:y S S S S S P:z P:y P:y P:x P:x P:y P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -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 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 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 82 79 85 76 83 26 84 24 83 25 78 84 21 27 23 28 22 77 78 77 77 78 79 76 82 85 C C C C C H C H C H C C H H H H H C C C C C C C C C -10.713 2.00 103 A 28.74 9.02 8.14 4.02 2.81 2.50 2.26 1.58 1.46 1.41 1.26 1.24 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:z P:z S P:z P:y P:z P:y P:x P:x P:y -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 1.67 1.67 1.67 1.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 114 113 112 114 109 106 29 58 110 59 109 114 72 58 F F F F C C H C C C C F C C -10.614 2.00 104 A 5.65 5.09 4.51 4.21 4.00 3.83 3.82 3.78 3.45 3.21 3.16 3.08 3.01 3.01 2.93 2.68 2.51 2.40 2.33 2.27 2.15 1.99 1.98 1.90 1.69 1.65 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 1 1 1 P:z P:z P:z P:x P:z S P:x S P:y P:z S S S S P:y P:z P:z S P:x S P:y P:x P:z P:y P:y P:y P:y P:x P:x -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 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 95 91 98 89 88 37 92 35 88 97 41 34 38 43 91 89 94 39 97 40 92 94 92 94 89 97 98 95 98 C C C C C H C H C C H H H H C C C H C H C C C C C C C C C -10.608 2.00 105 A 5.90 4.90 4.36 3.79 3.58 3.53 3.48 3.39 3.25 3.24 3.08 3.06 2.87 2.84 2.75 2.72 2.60 2.42 2.18 1.96 1.91 1.85 1.82 1.59 1.57 1.50 1.48 1.24 1 1 1 1 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 S P:y S P:z P:y S P:x P:z P:x S S S S P:z S P:x P:x P:x P:z P:y P:y P:x P:y P:y -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -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 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 85 82 76 84 28 84 27 79 83 21 78 83 77 25 22 26 24 77 23 82 79 76 78 76 79 85 77 78 C C C C H C H C C H C C C H H H H C H C C C C C C C C C -10.554 2.00 106 A 8.15 5.27 5.14 4.40 4.14 4.10 3.51 2.84 2.78 2.65 2.52 2.07 2.02 1.96 1.74 1.74 1.67 1.61 1.51 1.41 1.37 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:y S P:x P:z P:x P:z P:x S P:x P:z P:x P:z S P:y S S P:x S -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -6.661 -11.559 -11.559 -5.593 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -6.661 -6.661 -5.593 -6.661 1.67 1.67 1.67 0.67 0.67 1.67 1.00 1.67 1.67 0.67 1.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.67 1.00 1.00 0.67 1.00 115 112 115 72 73 114 13 116 117 71 116 69 17 72 67 74 60 18 115 14 11 63 4 F F F C C F H F F C F C H C C C C H F H H C H -10.509 2.00 107 A 9.09 7.28 3.38 3.34 3.18 3.04 2.41 2.33 2.31 2.17 2.12 2.12 2.10 1.91 1.90 1.87 1.75 1.49 1.35 1.29 1.28 1.26 1.21 1.16 1.14 1.09 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:z P:z P:z P:y P:x S P:z P:x S P:x P:x P:x P:z S P:x S P:y P:y P:z P:x S P:z P:x P:z -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -6.661 -11.559 -11.559 -6.661 -5.593 -5.593 -5.593 -11.559 -6.661 -11.559 -14.091 -5.593 -5.593 -11.559 -11.559 -6.661 -5.593 -5.593 -5.593 1.67 1.67 1.67 0.67 1.67 1.67 0.67 0.67 1.67 1.00 1.67 1.67 1.00 0.67 0.67 0.67 1.67 1.00 1.67 2.00 0.67 0.67 1.67 1.67 1.00 0.67 0.67 0.67 112 116 113 71 112 113 74 74 114 4 115 112 18 72 67 64 116 11 113 58 58 69 114 117 20 67 71 63 F F F C F F C C F H F F H C C C F H F C C C F F H C C C -10.374 2.00 108 A 13.20 7.78 7.18 5.39 5.19 3.27 3.17 2.62 2.59 2.33 2.26 2.19 2.01 1.48 1.43 1.43 1.42 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:x P:x P:x P:x P:y P:z P:x P:x D:x2-y2 P:z P:y P:z P:z P:z P:x -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559 -11.559 -7.381 -5.593 -11.559 -5.593 -5.278 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 0.67 1.67 0.67 2.00 1.67 0.67 0.67 0.67 1.67 0.67 112 116 115 117 112 56 113 114 55 72 117 67 111 112 60 74 71 115 64 F F F F F N F F N C F C Cu F C C C F C -10.318 2.00 109 A 6.90 4.61 3.18 3.01 2.90 2.78 2.68 2.50 2.36 2.17 2.06 2.00 1.83 1.83 1.81 1.81 1.81 1.73 1.73 1.64 1.62 1.58 1.58 1.49 1.43 1.30 1.28 1.22 1.20 1.18 1.16 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:x P:z S P:z P:x S P:y P:x S P:x P:x P:x P:y P:x P:x S S P:z P:x S P:y P:x P:x P:x S S P:y P:z -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -6.661 -6.661 -11.559 -5.593 -6.661 -5.593 -11.559 -5.593 -11.559 -6.661 -6.661 -5.593 -5.593 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.00 0.67 0.67 1.00 1.67 0.67 1.00 0.67 0.67 0.67 1.67 0.67 0.67 1.00 1.00 1.67 0.67 1.00 0.67 1.67 0.67 1.67 1.00 1.00 0.67 0.67 110 106 105 108 113 106 109 48 107 90 32 114 96 50 100 109 104 117 93 87 42 44 113 103 36 103 117 101 114 49 33 58 95 C C C C F C C H C C H F C H C C C F C C H H F C H C F C F H H C C -10.229 2.00 110 A 10.76 5.45 5.32 4.18 2.86 2.76 2.51 2.50 2.11 2.02 1.78 1.74 1.72 1.72 1.71 1.70 1.40 1.28 1.14 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x S P:y S S P:y P:y P:x P:x P:x P:y P:x S P:z P:x P:x P:x -5.593 -5.593 -11.559 -5.593 -11.559 -6.661 -5.593 -6.661 -6.661 -5.593 -11.559 -7.381 -5.593 -11.559 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -11.559 0.67 0.67 1.67 0.67 1.67 1.00 0.67 1.00 1.00 0.67 1.67 1.00 0.67 1.67 0.67 0.67 1.00 0.67 0.67 1.67 1.67 107 105 113 108 113 1 101 33 2 102 114 57 69 112 99 105 30 73 67 116 115 C C F C F H C H H C F N C F C C H C C F F -10.173 2.00 111 A 10.55 5.90 5.58 5.47 5.15 4.65 2.90 2.80 2.44 2.24 1.99 1.91 1.79 1.69 1.58 1.49 1.41 1.15 1.14 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:z P:y S P:x P:y S P:z P:x P:y P:z P:x S S P:z P:x P:z -11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -6.661 -11.559 -5.593 -6.661 -11.559 -5.593 -11.559 -5.593 -5.593 -6.661 -6.661 -11.559 -5.593 -11.559 1.67 1.67 0.67 0.67 0.67 1.67 1.00 1.67 0.67 1.00 1.67 0.67 1.67 0.67 0.67 1.00 1.00 1.67 0.67 1.67 117 117 72 67 71 116 4 113 59 9 115 64 112 110 59 14 12 116 66 113 F F C C C F H F C H F C F C C H H F C F -10.111 2.00 112 A 7.19 6.20 5.04 4.19 4.15 4.02 3.99 3.73 3.19 2.68 2.60 2.47 2.45 2.43 2.38 2.34 2.22 2.21 2.04 1.42 1.40 1.31 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 P:y P:x P:z P:z P:z P:z P:x P:z P:x P:x P:x P:z P:z P:y P:z S S S P:x S P:z P:x P:z S -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -5.593 -5.593 -6.661 -6.661 -6.661 -11.559 -6.661 -11.559 -5.593 -11.559 -6.661 1.67 0.67 0.67 1.67 0.67 0.67 1.67 1.67 0.67 0.67 1.67 1.67 1.67 0.67 0.67 1.00 1.00 1.00 1.67 1.00 1.67 0.67 1.67 1.00 115 69 73 116 74 72 113 117 67 74 114 113 112 74 71 20 19 16 117 18 115 65 114 14 F C C F C C F F C C F F F C C H H H F H F C F H -10.085 2.00 113 A 20.17 20.16 13.06 6.42 3.42 1.84 1.40 1.40 1.36 1.20 1.19 1.15 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:z P:x P:y P:x P:x P:y P:y P:x P:y -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 114 112 113 113 114 117 115 60 115 68 86 116 65 F F F F F F F C F C C F C -10.037 2.00 114 A 9.35 5.68 3.97 3.14 2.96 2.95 2.55 2.43 2.40 1.92 1.92 1.86 1.75 1.49 1.37 1.36 1.33 1.27 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:z P:z P:z S P:x P:y P:y P:x S P:x P:y S P:y P:y P:z P:y -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593 -6.661 -5.593 -5.593 -7.381 -11.559 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -11.559 -5.593 1.67 1.67 1.67 0.67 1.67 1.67 0.67 1.00 0.67 0.67 1.00 1.67 1.00 0.67 0.67 1.00 1.00 0.67 1.67 0.67 116 114 115 107 113 112 108 4 59 105 56 113 1 60 86 5 55 68 114 66 F F F C F F C H C C N F H C C H N C F C -9.988 2.00 115 A 5.67 3.92 3.44 2.83 2.77 2.59 2.49 2.42 2.32 2.05 1.89 1.67 1.59 1.53 1.48 1.43 1.27 1.25 1.18 1.10 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z S S P:x S P:y P:x P:x P:x P:z P:x P:x S P:y P:x P:x P:x P:x P:z P:x -5.593 -11.559 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 0.67 1.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.67 0.67 0.67 0.67 0.67 0.67 1.00 109 114 110 51 44 106 49 106 110 90 57 100 104 97 36 112 87 108 103 93 104 55 C F C H H C H C C C N C C C H F C C C C C N -9.967 2.00 116 A 20.53 19.63 13.91 11.30 1.96 1.82 1.49 1.09 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:y P:z P:x P:x -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 1.67 1.67 1.67 1.67 1.67 1.67 0.67 1.67 115 117 116 116 117 115 69 115 F F F F F F C F -9.891 2.00 117 A 4.74 4.46 4.11 3.43 3.40 2.50 2.43 2.28 2.19 2.14 1.92 1.85 1.76 1.73 1.72 1.66 1.56 1.53 1.31 1.20 1.19 1.09 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S P:z P:z S P:x P:z S P:y P:z P:z P:x S P:y P:z P:z P:z P:x P:y P:x P:y P:x S -7.381 -11.559 -6.661 -5.593 -11.559 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -7.381 -11.559 -5.593 -6.661 1.00 1.67 1.00 0.67 1.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.67 0.67 1.00 55 115 42 110 117 48 107 59 33 109 58 99 104 4 104 56 104 72 58 110 57 114 59 50 N F H C F H C C H C C C C H C N C C C C N F C H -9.845 2.00 118 A 18.32 4.09 3.18 2.68 2.27 1.93 1.70 1.57 1.47 1.37 1.35 1.33 1.31 1.24 1.11 1.05 1.01 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z P:z P:z S D:x2-y2 P:y S P:z P:z P:z P:x P:y P:z D:xy -7.381 -11.559 -6.661 -5.593 -7.381 -7.381 -4.834 -5.278 -5.593 -18.911 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 1.00 1.67 1.00 0.67 1.00 1.00 1.00 2.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 57 115 5 66 57 56 111 111 71 57 68 60 70 60 59 107 111 N F H C N N Cu Cu C N C C C C C C Cu -9.816 2.00 119 A 9.27 2.98 2.86 2.41 1.94 1.88 1.79 1.68 1.65 1.64 1.54 1.51 1.45 1.42 1.40 1.38 1.33 1.25 1.24 1.20 1.18 1.18 1.17 1.10 1.08 1.08 1.05 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z P:z P:z P:z S P:y P:x P:x P:y P:y S S S P:z P:z S P:x S S P:z S D:xz P:x P:x P:y S -7.381 -11.559 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -7.381 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.278 -5.593 -5.593 -5.593 -6.661 1.00 1.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 2.00 0.67 0.67 0.67 1.00 57 116 7 68 66 74 56 5 73 110 80 110 100 19 49 44 57 72 33 107 50 48 99 15 111 109 75 104 12 N F H C C C N H C C C C C H H H N C H C H H C H Cu C C C H -9.726 2.00 120 A 8.82 7.00 6.48 5.10 5.01 4.72 4.43 4.13 3.66 3.47 3.17 3.11 2.64 2.38 2.16 2.10 1.91 1.48 1.41 1.30 1.30 1.23 1.23 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:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:y P:z P:x P:x P:x S P:z P:z 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 -6.661 -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 1.00 0.67 0.67 0.67 0.67 0.67 93 87 98 94 92 95 89 88 91 97 96 87 90 90 88 97 94 107 1 93 92 91 99 110 C C C C C C C C C C C C C C C C C C H C C C C C -9.702 2.00 121 A 7.72 5.68 5.20 5.14 4.89 4.50 3.91 3.74 3.38 3.24 3.23 2.23 2.13 2.07 2.06 1.99 1.81 1.71 1.55 1.50 1.48 1.25 1.13 1.11 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 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:z P:y P:y P:x P:z P:y P:y P:z P:x P:z P:z S P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 81 83 80 79 84 82 85 78 80 86 76 70 72 77 77 68 78 74 86 75 66 75 19 81 82 85 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 C -9.551 2.00 122 A 7.87 5.24 4.57 4.11 2.69 2.38 1.88 1.79 1.74 1.71 1.63 1.58 1.53 1.45 1.45 1.40 1.32 1.31 1.26 1.23 1.09 1.09 1.08 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:z P:z P:x P:z S P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:x P:y P:y S P:z P:z P:y -5.593 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 72 71 14 10 58 55 75 60 12 66 70 81 83 84 68 85 86 59 71 82 96 92 1 70 108 87 C C H H C N C C H C C C C C C C C C C C C C H C C C -9.522 2.00 123 A 7.39 6.31 4.50 4.28 2.41 2.33 2.13 2.05 1.88 1.72 1.65 1.63 1.55 1.55 1.51 1.46 1.39 1.39 1.23 1.20 1.15 1.11 1.11 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:x P:x P:z S S S P:y P:z P:z P:y P:y P:z P:x S S S P:x P:y P:z S P:x -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 0.67 0.67 1.00 1.00 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 1.00 0.67 0.67 0.67 1.00 0.67 73 74 15 20 107 108 58 1 32 51 71 59 55 96 72 60 68 19 10 16 70 92 109 14 75 C C H H C C C H H H C C N C C C C H H H C C C H C -9.484 2.00 124 A 5.86 5.64 4.60 4.28 4.20 3.14 2.82 2.70 2.54 2.48 2.38 1.98 1.74 1.60 1.52 1.51 1.47 1.46 1.45 1.42 1.40 1.40 1.36 1.35 1.33 1.29 1.27 1.21 1.18 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x S P:x S P:y P:y S S P:y P:y P:y P:x P:x P:x P:z P:y P:x P:y P:y P:y P:y P:x P:x P:y S P:x P:y -5.593 -5.593 -6.661 -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 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 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 0.67 0.67 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 0.67 110 109 49 108 50 107 30 109 96 51 33 99 90 88 75 84 85 104 91 83 87 92 89 110 86 81 97 32 82 95 C C H C H C H C C H H C C C C C C C C C C C C C C C C H C C -9.420 2.00 125 A 4.17 3.37 3.02 2.89 2.72 2.55 2.53 2.41 2.28 2.13 1.97 1.92 1.91 1.91 1.91 1.89 1.71 1.65 1.65 1.63 1.58 1.57 1.56 1.54 1.50 1.35 1.27 1.26 1.23 1.13 1.06 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 1 1 1 1 1 P:y P:z P:z P:z P:y P:y P:y P:x P:y P:y P:y S P:z P:y P:y P:y P:y P:y P:z P:y S S P:x P:y P:y S P:y S S P:y S S P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -11.559 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 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 0.67 1.00 1.00 1.67 0.67 96 60 59 58 72 95 90 109 97 73 91 48 56 89 88 92 74 98 55 94 50 12 110 110 87 51 99 15 49 109 14 20 116 100 C C C C C C C C C C C H N C C C C C N C H H C C C H C H H C H H F C -9.411 2.00 126 A 6.81 3.55 2.94 2.93 2.92 2.63 2.18 2.08 1.84 1.63 1.61 1.59 1.57 1.46 1.41 1.32 1.27 1.27 1.27 1.25 1.24 1.21 1.19 1.16 1.15 1.14 1.13 1.13 1.10 1.08 1.06 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:y P:y P:x P:x P:x S P:y P:x P:x P:x S P:x P:x P:x P:z P:x P:x S P:x S S S S P:x S P:x P:x S S P:x -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 107 1 33 71 72 96 75 90 36 74 94 98 99 12 97 86 95 109 85 108 19 84 10 14 32 48 83 9 78 110 44 20 92 C H H C C C C C H C C C C H C C C C C C H C H H H H C H C C H H C -9.392 2.00 127 A 3.19 3.10 2.80 2.76 2.67 2.40 2.19 2.13 2.09 2.07 2.02 2.02 2.01 1.86 1.85 1.84 1.84 1.84 1.60 1.59 1.59 1.54 1.42 1.40 1.23 1.19 1.16 1.16 1.14 1.14 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:x P:x P:x P:x P:y S P:x P:x P:x S P:x P:x P:x S P:x P:x P:x S P:y P:y P:x S P:z S S P:z P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -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 -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 1.00 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 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 71 86 75 96 82 99 76 90 73 36 85 108 77 30 83 84 94 9 81 98 79 16 74 75 95 51 73 15 10 77 78 109 C C C C C C C C C H C C C H C C C H C C C H C C C H C H H C C C -9.356 2.00 128 A 5.65 4.37 4.01 3.90 3.20 2.96 2.69 2.36 2.08 2.02 2.00 1.83 1.76 1.63 1.40 1.29 1.27 1.26 1.22 1.19 1.18 1.16 1.11 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:y P:y P:x P:y S S P:y P:y P:y P:z P:y S P:y S P:y P:x P:y P:y S P:x S -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -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 -7.381 -6.661 0.67 0.67 0.67 1.00 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 0.67 0.67 0.67 0.67 1.00 1.00 1.00 75 70 86 3 78 79 108 76 30 19 77 83 74 74 82 24 66 20 85 99 84 72 23 57 12 C C C H C C C C H H C C C C C H C H C C C C H N H -9.308 2.00 129 A 7.67 5.61 3.82 3.65 3.58 3.39 3.07 2.97 2.65 2.51 2.23 2.15 2.11 2.02 1.98 1.80 1.70 1.43 1.42 1.27 1.23 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:z P:x S P:z P:x S S P:y P:z S S P:z P:z P:z S P:z S S -5.593 -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 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -6.661 0.67 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 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 71 72 9 14 66 108 5 68 107 10 16 73 70 1 7 73 55 58 32 100 30 12 C C H H C C H C C H H C C H H C N C H C H H -9.237 2.00 130 A 4.18 3.88 3.49 3.21 3.15 3.15 3.07 3.03 2.91 2.62 2.53 2.33 2.24 1.95 1.85 1.68 1.61 1.59 1.48 1.39 1.32 1.09 1.09 1.09 1.08 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:z P:x P:z S P:x S S S P:y P:y P:y S S S P:y S S P:z P:z S P:x S P:z P:z P:y S P:y -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -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 -6.661 -5.593 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 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 1.00 0.67 100 108 104 44 109 30 51 42 73 74 109 16 50 7 71 20 9 73 66 15 110 32 60 99 108 49 68 C C C H C H H H C C C H H H C H H C C H C H C C C H C -9.173 2.00 131 A 6.16 4.71 4.30 2.76 2.65 2.60 2.39 2.25 2.21 2.18 2.00 1.93 1.87 1.81 1.51 1.47 1.45 1.44 1.37 1.34 1.25 1.24 1.21 1.10 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:z P:y P:z P:x P:z P:y P:x S P:y P:z S P:y S P:z P:x P:x P:z S D:x2-y2 P:y P:x P:z S S -7.381 -7.381 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -5.278 -5.593 -5.593 -5.593 -6.661 -6.661 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 2.00 0.67 0.67 0.67 1.00 1.00 57 55 48 108 110 110 56 102 101 102 30 114 73 16 63 49 103 59 110 57 31 111 102 108 71 9 4 N N H C C C N C C C H F C H C H C C C N H Cu C C C H H -9.091 2.00 132 A 4.14 3.53 3.49 3.22 2.90 2.80 2.36 2.24 1.99 1.96 1.86 1.74 1.67 1.64 1.53 1.42 1.37 1.31 1.28 1.26 1.24 1.22 1.15 1.08 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:x P:y P:x P:x P:z P:x S S S P:z P:y P:x S P:y P:z P:z P:x P:y P:y P:y P:x P:x P:x -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 71 73 16 9 63 63 56 73 108 64 17 48 11 65 101 57 30 59 102 110 60 102 110 71 68 70 115 C C H H C C N C C C H H H C C N H C C C C C C C C C F -8.897 2.00 133 A 3.34 3.12 3.02 2.88 2.71 2.42 2.39 2.38 2.34 2.30 2.30 2.25 2.14 1.97 1.80 1.73 1.72 1.72 1.72 1.71 1.70 1.68 1.68 1.67 1.45 1.38 1.38 1.37 1.26 1.26 1.13 1.11 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:y S P:z P:z P:z S P:z P:y P:y S P:z P:z P:z P:y P:x P:y S P:z S S P:z S S P:y P:z S P:y P:z P:y P:z P:z -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -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 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 107 33 90 99 37 96 98 104 34 105 91 89 43 97 88 108 103 101 93 41 92 30 39 109 2 40 108 101 36 97 100 95 94 87 C H C C H C C C H C C C H C C C C C C H C H H C H H C C H C C C C C -8.875 2.00 134 A 4.64 4.44 4.24 2.81 2.73 2.28 2.21 2.15 2.11 2.05 2.03 1.92 1.89 1.86 1.82 1.78 1.76 1.74 1.68 1.63 1.62 1.51 1.48 1.46 1.45 1.35 1.31 1.29 1.21 1.20 1.14 1.14 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z S P:z P:y P:z P:z S P:x P:x P:z P:z P:x P:z P:z S P:z P:z S P:z P:x S S P:z S S P:z P:x P:x P:z S S -6.661 -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 -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 -5.593 -5.593 -5.593 -6.661 -6.661 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 35 38 109 95 51 96 103 106 90 41 92 90 110 93 91 91 89 40 97 94 39 87 89 29 43 88 37 34 92 88 87 107 36 33 H H C C H C C C C H C C C C C C C H C C H C C H H C H H C C C C H H -8.868 2.00 135 A 5.39 4.43 4.22 4.12 3.99 3.94 3.91 3.82 3.55 3.54 3.38 3.37 3.37 2.99 2.99 2.68 2.61 2.52 2.50 2.20 2.03 2.00 1.36 1.31 1.21 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:z P:z S S P:z P:z S P:z S S S P:z P:z P:z P:z P:x P:x P:z P:x P:x P:z P:z -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 86 75 28 27 84 85 25 26 81 82 21 83 22 23 24 79 77 78 76 76 77 80 84 85 68 66 C C H H C C H H C C H C H H H C C C C C C C C C C C -8.790 2.00 136 A 4.53 3.98 3.50 3.13 2.99 2.89 2.81 2.80 2.53 2.38 2.34 2.08 2.02 1.96 1.95 1.90 1.87 1.82 1.78 1.60 1.46 1.45 1.44 1.29 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:y P:x P:y S P:y P:y P:y S P:y S S P:x S P:y P:x P:x P:z P:z P:x P:x P:y -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 74 72 12 19 83 70 86 3 82 85 81 13 84 18 27 68 26 80 65 66 69 67 80 57 64 C C H H C C C H C C C H C H H C H C C C C C C N C -8.750 2.00 137 A 5.64 2.64 2.59 2.22 2.21 2.19 1.85 1.79 1.76 1.67 1.56 1.55 1.40 1.33 1.28 1.27 1.15 1.14 1.12 1.10 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y S P:y P:y P:y P:y P:x P:y P:y P:y P:z S P:y P:x S P:y P:y S P:z -7.381 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 1.00 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 0.67 1.00 0.67 55 57 80 99 3 100 82 84 81 56 85 83 86 108 28 104 70 25 93 90 31 71 N N C C H C C C C N C C C C H C C H C C H C -8.722 2.00 138 A 9.56 9.19 6.38 5.26 1.90 1.57 1.45 1.42 1.42 1.38 1.21 1.18 1.18 1.16 1.15 1.10 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:x P:y S P:y P:x P:y S P:x P:x P:y P:y P:x P:x -7.381 -7.381 -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 -5.593 -5.593 -5.593 1.00 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 0.67 0.67 0.67 56 55 60 58 109 93 110 36 108 87 64 48 88 92 65 106 91 89 N N C C C C C H C C C H C C C C C C -8.659 2.00 139 A 4.47 4.17 3.03 3.03 2.76 2.52 2.46 2.33 2.21 2.07 2.04 1.91 1.89 1.64 1.59 1.55 1.51 1.44 1.39 1.33 1.32 1.30 1.15 1.14 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z S P:z P:z P:z P:x P:x S S P:y S S -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 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 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 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 93 87 36 88 89 92 91 97 95 98 90 94 99 107 110 47 58 105 106 56 96 37 48 109 41 2 C C H C C C C C C C C C C C C H C C C N C H H C H H -8.639 2.00 140 A 3.16 2.35 2.28 2.05 1.81 1.80 1.68 1.63 1.62 1.53 1.44 1.42 1.38 1.28 1.28 1.27 1.21 1.13 1.11 1.05 1.04 1.02 1.02 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:y P:y P:x S P:y P:y P:y S P:z P:y P:y S P:y S P:y P:y P:y S P:y P:y P:z D:x2-y2 P:x P:x -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.278 -7.381 -5.593 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 1.00 0.67 80 81 55 70 3 76 84 82 28 72 78 85 25 99 21 83 77 93 46 75 70 67 111 56 66 C C N C H C C C H C C C H C H C C C H C C C Cu N C -8.607 2.00 141 A 4.00 3.65 3.64 2.56 2.22 2.07 2.06 2.05 2.04 1.96 1.65 1.58 1.53 1.41 1.37 1.21 1.21 1.20 1.16 1.15 1.14 1.13 1.10 1.09 1.05 1.04 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 S P:y P:y P:y S P:y P:x P:x S P:z P:z P:z P:z S P:z P:x P:y S D:x2-y2 P:z P:y P:y S P:x P:y P:x S P:x -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.278 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 31 108 107 105 13 110 71 56 29 73 69 109 67 2 72 80 81 27 111 108 70 109 26 67 79 70 22 68 H C C C H C C N H C C C C H C C C H Cu C C C H C C C H C -8.560 2.00 142 A 5.68 4.86 4.84 3.38 3.33 2.96 2.79 2.73 2.48 2.38 2.12 2.11 1.69 1.63 1.47 1.33 1.16 1.14 1.13 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S P:y P:y S S S P:y P:z P:x P:y P:z P:z S S P:x P:x P:x P:z -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -5.593 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 107 31 108 18 105 110 2 47 29 109 74 73 106 69 73 17 11 56 109 110 108 C H C H C C H H H C C C C C C H H N C C C -8.547 2.00 143 A 4.58 3.70 3.27 2.35 2.23 2.22 2.17 2.13 2.09 2.08 2.03 2.00 1.96 1.92 1.83 1.77 1.74 1.63 1.61 1.59 1.55 1.52 1.51 1.47 1.46 1.42 1.32 1.22 1.13 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:y P:z 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0.67 0.67 1.00 1.00 71 72 11 73 13 67 17 74 69 18 109 110 64 74 106 29 47 C C H C H C H C C H C C C C C H H -8.474 2.00 145 A 3.26 2.83 2.53 2.15 2.10 1.99 1.99 1.95 1.89 1.84 1.79 1.78 1.76 1.72 1.67 1.67 1.59 1.57 1.56 1.52 1.50 1.48 1.47 1.46 1.46 1.45 1.42 1.41 1.36 1.31 1.29 1.25 1.24 1.18 1.15 1.11 1.09 1.07 1.04 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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:z S P:z S S S P:z S S P:z P:z P:x P:x P:y P:y S P:z P:z S S P:z S P:z P:z P:x P:z P:x P:x D:x2-y2 P:z P:x P:x P:x P:x S S P:x P:y -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 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99 67 72 96 93 94 97 95 98 40 C C C C H C C C C C H C C H H C C C C C C C C C C C C H -8.306 2.00 147 A 7.51 6.76 5.62 4.72 3.63 3.54 3.31 3.18 2.92 2.76 2.52 2.28 2.28 2.04 2.03 1.85 1.63 1.39 1.11 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S P:x P:x P:y P:y P:x P:x P:x P:y S S S P:x P:y P:y P:y S -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 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 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 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 72 71 67 11 13 74 70 107 108 69 73 68 105 17 31 2 66 104 109 100 18 C C C H H C C C C C C C C H H H C C C C H -8.174 2.00 148 A 16.23 10.66 8.16 7.03 6.07 4.20 4.03 3.10 1.94 1.84 1.81 1.49 1.38 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S P:x P:x P:z P:z P:x P:x S S P:z S -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 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5.24 5.21 3.37 3.31 2.99 2.32 2.30 2.07 1.64 1.55 1.50 1.47 1.47 1.45 1.36 1.18 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S S P:x P:y P:x P:x P:x P:x P:x P:x D:x2-y2 S P:x S S P:x P:z -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.00 0.67 1.00 1.00 0.67 0.67 46 106 109 49 50 110 55 104 103 101 105 100 99 111 33 96 47 6 102 106 H C C H H C N C C C C C C Cu H C H H C C -7.981 2.00 151 A 13.55 11.18 6.32 6.29 4.83 3.38 3.18 2.68 2.66 2.18 2.18 1.63 1.55 1.53 1.53 1.49 1.46 1.28 1.21 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S S P:y P:y P:y P:y P:y P:y P:y S S P:z P:y S P:z P:z P:x -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 8 69 73 15 20 74 68 64 67 65 70 66 9 6 73 75 12 67 64 56 H C C H H C C C C C C C H H C C H C C N -7.950 2.00 152 A 9.05 6.26 4.79 4.31 3.67 3.65 3.02 2.58 2.42 2.29 2.02 2.01 1.94 1.60 1.58 1.39 1.34 1.34 1.17 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:z S P:y P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:y P:z S P:z -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 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 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 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 6 67 10 71 14 67 69 63 65 72 73 101 71 106 103 56 105 72 58 5 102 H C H C H C C C C C C C C C C N C C C H C -7.774 2.00 153 A 5.46 5.27 4.68 3.78 3.39 3.31 2.84 2.73 2.37 2.21 2.09 1.86 1.85 1.83 1.74 1.70 1.70 1.60 1.58 1.46 1.42 1.32 1.19 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 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 S P:y S S P:y P:y P:z S S P:z S P:z -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 65 64 60 58 56 69 63 55 103 101 67 70 5 16 69 12 19 55 67 73 7 8 72 9 102 C C C C N C C N C C C C H H C H H N C C H H C H C -7.440 2.00 154 A 11.92 10.98 9.07 7.54 4.40 4.32 4.07 3.78 3.76 3.00 2.40 1.98 1.82 1.32 1.16 1.06 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:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 96 93 90 87 97 95 91 89 87 90 103 102 101 98 94 92 C C C C C C C C C C C C C C C C -7.434 2.00 155 A 10.32 9.23 9.06 8.44 4.41 4.07 4.00 3.81 3.40 2.87 2.79 2.47 2.24 1.62 1.47 1.43 1.17 1.05 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 D:x2-y2 P:x P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -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 2.00 0.67 0.67 86 75 81 80 85 76 84 77 63 80 65 75 64 81 79 111 78 86 C C C C C C C C C C C C C C C Cu C C -6.863 2.00 156 A 18.40 18.39 18.33 17.98 3.44 3.37 3.24 3.20 1.25 1.19 1.01 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 -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 95 98 94 97 89 92 91 88 88 92 91 C C C C C C C C C C C -6.851 2.00 157 A 11.86 11.80 11.63 11.56 8.34 8.26 8.19 8.10 2.50 2.42 2.36 2.24 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 79 76 78 77 83 84 82 85 79 78 76 77 C C C C C C C C C C C C -6.844 2.00 158 A 15.10 15.05 14.97 14.82 4.56 4.55 4.55 4.48 4.21 4.18 4.12 4.10 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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 89 88 92 89 91 94 97 98 95 C C C C C C C C C C C C -6.837 2.00 159 A 13.56 13.47 13.38 13.34 7.42 7.38 7.34 7.13 1.50 1.44 1.31 1.28 1.21 1.15 1.14 1.12 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 83 82 85 84 78 79 77 76 77 76 78 79 84 85 83 82 C C C C C C C C C C C C C C C C -6.623 2.00 160 A 7.76 6.50 6.05 5.89 4.80 4.50 4.23 4.12 3.45 2.19 1.82 1.77 1.42 1.29 1.28 1.28 1.25 1.25 1.24 1.24 1.23 1.20 1.19 1.11 1.07 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 D:x2-y2 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:x P:y D:yz P:y P:z P:y P:z P:z P:x P:y P:y P:z P:y -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 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 111 63 86 81 70 102 90 87 99 65 82 83 64 85 84 101 111 88 90 92 102 87 78 94 98 99 103 Cu C C C C C C C C C C C C C C C Cu C C C C C C C C C C -6.560 2.00 161 A 6.14 5.86 5.35 5.26 5.03 4.28 4.18 3.50 1.96 1.95 1.92 1.75 1.67 1.64 1.62 1.62 1.59 1.58 1.55 1.49 1.43 1.36 1.34 1.31 1.24 1.22 1.21 1.20 1.18 1.18 1.10 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:y P:x P:y P:y P:y P:y P:y P:z P:y P:z P:x P:x D:xz P:x P:x P:y D:yz P:x P:z P:z P:y P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -7.381 -5.278 -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 2.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 0.67 0.67 86 81 63 90 87 102 70 99 82 64 83 96 65 88 94 92 103 98 90 101 87 75 78 111 84 85 55 111 79 102 99 89 91 C C C C C C C C C C C C C C C C C C C C C C C Cu C C N Cu C C C C C -6.453 2.00 162 A 18.17 17.40 14.01 13.79 5.57 5.26 4.73 3.94 1.48 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z P:z -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 0.67 100 104 103 101 104 100 103 101 110 C C C C C C C C C -6.345 2.00 163 A 27.61 12.41 9.19 4.84 4.29 4.09 3.87 3.81 3.68 3.19 2.72 1.16 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 P:z P:z P:z D:xy P:x P:z P:x P:x P:x P:y -5.278 -5.278 -5.593 -7.381 -5.593 -5.278 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 2.00 2.00 0.67 1.00 0.67 2.00 0.67 1.00 0.67 0.67 0.67 0.67 111 111 59 55 60 111 66 56 68 64 65 101 Cu Cu C N C Cu C N C C C C -6.266 2.00 164 A 18.40 17.75 14.34 13.30 6.03 4.03 1.81 1.70 1.52 1.33 1.32 1.31 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x D:xz D:z2 P:z P:z P:z P:z D:xy P:x D:yz -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.278 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 2.00 0.67 2.00 68 66 64 65 111 111 65 59 68 66 111 74 111 C C C C Cu Cu C C C C Cu C Cu -5.991 2.00 165 A 47.42 14.41 10.46 7.68 2.76 2.00 1.54 1 1 1 1 1 1 1 D:yz D:xz D:z2 D:x2-y2 P:z D:xy P:z -5.278 -5.278 -5.278 -5.278 -5.593 -5.278 -5.593 2.00 2.00 2.00 2.00 0.67 2.00 0.67 111 111 111 111 58 111 60 Cu Cu Cu Cu C Cu C -5.968 2.00 166 A 20.22 10.68 5.99 5.89 3.71 2.96 2.66 2.27 2.00 1.97 1.92 1.86 1.75 1.63 1.58 1.47 1.47 1.39 1.37 1.30 1.27 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:x2-y2 P:y P:y P:y P:y D:z2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:y P:z P:y P:x D:yz P:x -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 2.00 2.00 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 2.00 0.67 111 111 93 96 102 90 111 99 87 97 95 94 98 100 104 80 75 88 102 92 63 111 86 Cu Cu C C C C Cu C C C C C C C C C C C C C C Cu C -5.913 2.00 167 A 34.29 10.44 7.17 3.68 3.38 3.16 2.74 2.24 2.06 1.50 1.44 1.41 1.29 1.11 1.11 1.07 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 D:z2 D:yz D:xz P:x P:x P:x S P:x P:x P:x P:x D:xy P:x P:x P:x P:x -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 111 111 111 63 80 75 111 70 86 68 66 111 81 77 76 82 Cu Cu Cu C C C Cu C C C C Cu C C C C -5.838 2.00 168 A 30.03 11.55 8.27 4.91 3.80 3.66 3.29 2.38 2.01 1.48 1.40 1.38 1.34 1.17 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:z2 D:yz P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x D:x2-y2 -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 2.00 111 111 111 63 80 70 75 66 86 56 77 68 76 81 82 111 Cu Cu Cu C C C C C C N C C C C C Cu -5.556 2.00 169 A 28.91 12.11 10.45 4.45 3.99 3.96 2.33 2.04 1.58 1.49 1.46 1.39 1.22 1.21 1.20 1.17 1.16 1.03 1.00 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xz D:yz S P:y P:y P:y D:z2 P:y P:x P:x P:y P:z P:x P:y P:y P:y P:z P:y -5.278 -5.278 -5.278 -4.834 -5.593 -5.593 -5.593 -5.278 -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 2.00 1.00 0.67 0.67 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 111 111 111 111 99 102 93 111 101 63 57 96 102 70 97 103 95 99 104 Cu Cu Cu Cu C C C Cu C C N C C C C C C C C -5.279 2.00 170 A 18.68 15.60 13.13 13.06 11.96 4.36 2.89 1.70 1.42 1 1 1 1 1 1 1 1 1 P:z P:z D:z2 D:xz P:z D:yz D:xy P:y P:y -5.593 -7.381 -5.278 -5.278 -7.381 -5.278 -5.278 -5.593 -7.381 0.67 1.00 2.00 2.00 1.00 2.00 2.00 0.67 1.00 59 56 111 111 55 111 111 59 55 C N Cu Cu N Cu Cu C N -4.421 2.00 171 A 40.59 6.26 4.42 4.35 4.15 3.55 3.09 2.86 2.23 2.12 2.04 1.98 1.61 1.61 1.04 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 D:x2-y2 P:y P:y P:x D:yz S D:xz P:x P:y S P:x P:x P:y P:y P:z -5.278 -7.381 -0.001 -7.381 -5.278 -4.834 -5.278 -5.593 -5.593 -18.911 -5.593 -5.593 -5.593 -5.593 -7.381 2.00 1.00 0.00 1.00 2.00 1.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 111 55 111 56 111 111 111 70 99 55 65 64 103 101 55 Cu N Cu N Cu Cu Cu C C N C C C C N -2.908 0.00 172 A 17.94 17.19 16.21 14.56 2.61 2.60 2.43 1.96 1.73 1.49 1.40 1.20 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:y P:y D:xz D:yz P:y P:x P:y -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -7.381 -5.593 -5.278 -5.278 -5.593 -7.381 -11.559 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 2.00 2.00 0.67 1.00 1.67 58 60 55 56 61 62 55 58 111 111 60 56 113 C C N N C C N C Cu Cu C N F -2.476 0.00 173 A 7.02 6.50 5.10 4.86 4.20 4.16 3.06 2.95 2.73 2.63 2.49 2.26 1.97 1.94 1.88 1.79 1.77 1.77 1.73 1.67 1.60 1.58 1.50 1.38 1.37 1.33 1.28 1.23 1.20 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:y P:x P:y P:x P:y P:x P:y P:y P:y P:x P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y P:x P:y P:x P:x 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 96 93 75 80 90 86 87 81 102 63 94 98 97 82 83 95 88 66 92 78 70 99 79 104 77 100 68 76 90 92 88 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -2.418 0.00 174 A 6.48 6.16 5.81 5.64 5.42 4.16 4.00 3.01 2.71 2.55 2.48 2.24 2.15 2.14 2.04 1.75 1.71 1.64 1.61 1.60 1.46 1.44 1.37 1.37 1.14 1.13 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 P:x P:y P:x P:x P:y P:x P:y P:y P:x P:x P:x P:y P:y P:x P:x P:y P:x P:y P:x P:y P:x P:y P:x P:y P:z P:x 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 75 96 80 86 93 81 90 87 63 82 83 94 98 78 79 102 66 88 68 92 77 97 76 95 90 70 75 100 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 -1.704 0.00 175 A 14.16 14.02 13.84 13.34 6.43 6.09 5.61 5.14 2.54 2.40 1.98 1.77 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 97 98 95 94 89 91 92 88 92 88 89 91 C C C C C C C C C C C C -1.691 0.00 176 A 10.66 10.45 10.28 9.90 9.02 8.79 8.36 7.92 2.88 2.75 2.57 2.52 1.26 1.23 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 -5.593 -5.593 -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 77 76 79 78 84 85 83 82 79 78 77 76 83 82 C C C C C C C C C C C C C C -1.631 0.00 177 A 12.32 12.11 11.73 11.43 7.09 6.67 6.54 6.40 3.90 3.84 3.57 3.57 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 91 88 89 92 98 94 97 95 91 88 92 89 C C C C C C C C C C C C -1.623 0.00 178 A 12.97 12.86 12.61 12.35 7.58 7.31 6.87 6.84 1.76 1.72 1.33 1.25 1.22 1.15 1.12 1.09 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 85 82 84 83 79 78 76 77 76 77 79 78 85 82 84 83 C C C C C C C C C C C C C C C C -1.519 0.00 179 A 6.80 6.40 5.62 5.62 5.46 5.07 4.65 4.58 4.29 3.92 2.37 2.35 1.98 1.82 1.77 1.64 1.62 1.57 1.50 1.40 1.33 1.30 1.23 1.12 1.11 1.11 1.08 1.07 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x S P:z P:z P:z P:z P:z P:y P:z P:x P:y P:y P:x P:x P:x P:x P:y P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -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 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 0.67 101 104 90 87 99 102 81 86 70 63 111 104 101 87 102 99 91 90 64 88 89 84 68 85 83 97 92 65 C C C C C C C C C C Cu C C C C C C C C C C C C C C C C C -1.487 0.00 180 A 16.32 15.95 10.56 9.49 5.72 5.49 3.11 2.65 2.27 1.56 1.48 1.45 1.13 -1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y P:x 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 11.972 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 100 103 101 104 103 100 104 101 95 94 65 66 102 103 C C C C C C C C C C C C C C -1.391 0.00 181 A 8.44 8.20 7.20 6.85 4.32 4.29 3.89 3.70 2.56 2.37 2.33 2.18 1.87 1.61 1.61 1.57 1.46 1.22 1.22 1.20 1.20 1.19 1.16 1.14 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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:y P:x P:x P:x P:z P:y P:y P:x P:z P:y P:x P:z P:x P:y -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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 81 86 63 70 87 90 102 99 68 84 85 66 104 83 82 64 87 89 91 76 90 101 77 102 65 97 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 -1.379 0.00 182 A 19.42 17.60 17.45 17.08 2.05 1.64 1.53 -1.31 -1.21 1.02 1.01 1 1 1 1 1 1 1 2 2 1 1 P:x P:x P:x P:x P:z P:z P:z P:x P:x P:y P:x -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 11.972 -5.593 10.843 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.00 64 65 68 66 65 68 66 64 65 100 7 C C C C C C C C C C H -0.788 0.00 183 A 25.64 13.36 5.91 5.63 5.36 -4.69 3.06 1.96 1.72 1.71 1.64 1.57 1.50 1.40 1.37 1.36 1.21 1.13 1.05 2 3 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 S S S S S S S S P:y P:y P:x P:x S P:x P:x S S D:x2-y2 P:y -4.834 1.324 -6.661 -6.661 -6.661 18.492 -18.911 10.544 -5.593 -5.593 -5.593 -5.593 10.544 -5.593 -5.593 10.544 -6.661 -5.278 -5.593 1.00 0.00 1.00 1.00 1.00 0.00 2.00 0.00 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.00 1.00 2.00 0.67 111 111 54 53 52 57 57 53 96 93 75 80 54 86 81 52 29 111 90 Cu Cu H H H N N H C C C C H C C H H Cu C -0.609 0.00 184 A 23.34 10.85 9.28 7.67 5.68 4.26 1.87 -1.63 1.58 1.49 1.19 1.07 -1.04 1.01 1 2 1 1 1 1 1 2 1 1 1 2 2 1 P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:x P:y P:z P:z -5.593 -0.001 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 -7.381 -7.381 -5.593 -0.001 11.972 10.843 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.00 1.00 1.00 0.67 0.00 0.00 0.00 59 111 60 58 61 62 59 59 55 56 65 111 60 4 C Cu C C C C C C N N C Cu C H -0.502 0.00 185 A 11.70 11.35 6.81 6.68 4.40 3.74 2.91 2.84 2.75 2.61 2.57 2.54 2.28 2.18 2.13 2.13 2.01 1.84 1.83 1.74 1.34 -1.25 -1.24 1.18 1.17 1.00 1 1 1 1 1 1 1 1 2 1 1 1 1 3 1 1 1 2 1 1 1 2 2 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y S P:y P:y P:z P:z S P:y P:y P:y P:y P:z P:y P:z P:y P:y S P:z S -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 1.324 -5.593 -5.593 -5.593 -0.001 -5.593 -5.593 -5.593 11.972 11.972 -6.661 -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 0.00 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.00 0.00 1.00 0.67 1.00 93 96 102 99 90 87 98 103 111 101 94 99 102 111 95 89 91 111 87 97 90 93 96 53 103 54 C C C C C C C C Cu C C C C Cu C C C Cu C C C C C H C H -0.450 0.00 186 A 10.16 9.62 9.57 9.40 5.00 4.42 4.36 2.97 2.95 2.57 2.55 2.47 2.43 2.30 1.90 1.47 1.20 1.18 -1.11 1.08 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:z P:x P:x P:x P:z S 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 1.324 11.972 -5.593 11.972 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.00 80 70 75 63 86 81 64 65 79 75 78 84 80 85 76 77 70 111 80 68 75 C C C C C C C C C C C C C C C C C Cu C C C 0.247 0.00 187 A 13.99 3.10 3.02 2.82 -2.73 2.53 2.43 2.41 2.32 2.29 2.25 2.16 -2.16 2.12 2.06 2.06 -2.06 2.02 1.95 1.78 1.76 -1.65 -1.61 1.59 1.58 1.55 1.51 1.43 1.38 1.38 1.36 1.31 1.30 1.24 1.21 1.19 1.15 1.14 1.13 1.12 1.10 1.10 1.06 1.04 -1.01 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 2 2 2 2 1 2 1 1 2 2 1 1 1 1 2 1 1 2 2 2 P:z S S S S S S P:z S S P:z S S S P:z S S S S S S S S S S S S S S S S P:z S S S S P:z P:z S S S S S S S -0.001 -6.661 -6.661 -6.661 12.567 -6.661 10.544 -5.593 -6.661 -6.661 -5.593 -6.661 12.567 -6.661 -5.593 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 12.567 12.567 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 -5.593 -6.661 10.544 10.544 -6.661 -5.593 -7.381 -6.661 10.544 -6.661 -6.661 10.544 10.544 12.567 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 1.00 1.00 0.67 1.00 0.00 1.00 0.67 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 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 111 19 46 2 74 51 19 62 18 20 59 33 107 13 61 16 72 48 14 8 12 73 109 17 46 33 51 12 48 6 16 60 29 8 2 31 58 56 9 20 1 11 18 13 71 Cu H H H C H H C H H C H C H C H C H H H H C C H H H H H H H H C H H H H C N H H H H H H C 0.535 0.00 188 A 6.08 4.19 3.48 3.27 3.02 2.97 2.95 2.72 -2.68 -2.57 2.47 -2.22 2.21 2.19 2.11 2.04 2.03 2.00 1.91 1.85 1.83 1.82 1.75 1.73 1.72 1.70 1.70 1.66 1.60 1.49 1.49 1.47 1.45 1.45 1.44 1.44 1.42 1.30 1.28 1.21 1.20 1.20 1.19 1.17 1.12 1.08 1.07 1.05 1.05 1.02 -1.01 1 1 1 1 1 1 1 1 2 2 3 2 1 1 1 1 1 1 1 1 2 1 2 2 2 2 1 1 2 2 2 1 2 2 1 2 2 1 2 2 2 2 1 2 1 2 1 1 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 P:y 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 12.567 12.567 1.324 18.492 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -4.834 -6.661 10.544 10.544 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 -5.593 10.544 10.544 -6.661 10.544 10.544 -6.661 10.544 10.544 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 10.544 12.567 1.00 1.00 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 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 54 52 21 22 16 9 53 4 71 73 111 57 5 11 43 23 10 17 24 15 111 7 21 5 52 22 8 6 54 17 9 62 11 7 29 16 10 12 15 6 43 8 25 4 19 53 14 42 26 29 66 H H H H H H H H C C Cu N H H H H H H H H Cu H H H H H H H H H H C H H H H H H H H H H H H H H H H H H C 0.582 0.00 189 A 5.79 4.80 4.00 3.81 3.58 -3.18 3.03 2.99 2.97 2.91 2.87 2.81 2.76 -2.73 2.61 2.42 2.39 2.22 2.17 2.16 2.14 2.11 2.03 2.01 2.00 1.98 1.94 1.92 1.90 1.89 1.82 1.72 1.60 1.56 1.54 1.53 -1.47 -1.46 1.45 1.45 1.38 1.36 1.34 1.28 -1.26 -1.20 -1.16 -1.13 1.10 1.09 1.02 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 2 2 1 2 3 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 2 2 2 1 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y 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 12.567 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 10.544 10.544 -6.661 10.544 1.324 -0.001 10.544 10.544 10.544 10.544 -4.834 12.567 12.567 10.544 -6.661 10.544 10.544 -6.661 -6.661 12.567 12.567 12.567 12.567 -6.661 10.544 10.544 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 41 43 40 39 49 108 34 38 41 44 32 30 42 110 48 36 43 31 51 35 37 49 40 32 50 44 39 45 42 111 111 48 50 34 38 111 95 109 31 53 30 45 47 33 97 94 98 100 4 51 33 H H H H H C H H H H H H H C H H H H H H H H H H H H H H H Cu Cu H H H H Cu C C H H H H H H C C C C H H H 0.654 0.00 190 A 6.29 6.03 5.69 5.48 5.15 5.11 4.52 4.08 3.62 2.99 2.86 2.74 2.74 2.50 2.48 2.36 2.34 2.28 2.20 2.13 2.05 1.87 -1.64 1.59 -1.59 1.55 -1.47 -1.46 1.41 1.40 1.39 -1.36 1.30 -1.29 -1.29 -1.13 1.07 1.03 1.01 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 2 2 2 2 2 1 1 2 1 2 1 2 2 1 2 1 2 1 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 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 -4.834 10.544 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 10.544 -6.661 -6.661 12.567 -6.661 12.567 -6.661 12.567 12.567 -5.593 10.544 -6.661 12.567 -6.661 12.567 12.567 12.567 10.544 10.544 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 26 3 28 25 27 24 22 23 4 111 26 21 24 45 25 28 23 22 27 3 54 5 83 8 82 7 85 79 61 21 53 84 6 78 86 77 4 45 5 H H H H H H H H H Cu H H H H H H H H H H H H C H C H C C C H H C H C C C H H H 0.754 0.00 191 A 13.64 12.46 12.40 8.69 8.65 4.98 4.78 4.77 -3.10 -3.09 2.98 2.97 -2.96 2.22 -2.20 -2.19 1.96 1.41 1.40 1.39 -1.31 1.19 1.11 1.09 1.09 -1.08 1.01 1 1 1 1 1 2 2 2 2 2 2 2 2 1 2 2 2 1 1 1 2 1 2 2 1 2 1 S S S S S S S S S S S S S P:y S S S P:x S S P:x S S S S S S -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 12.567 12.567 10.544 10.544 12.567 -5.593 12.567 12.567 -4.834 -5.593 -6.661 -6.661 11.972 -6.661 10.544 10.544 -6.661 12.567 -6.661 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 36 35 37 34 38 36 35 37 89 91 34 38 90 62 92 88 111 90 40 39 90 30 40 39 49 108 50 H H H H H H H H C C H H C C C C Cu C H H C H H H H C H 0.808 0.00 192 A 10.36 9.84 9.02 5.66 4.72 3.86 3.84 3.63 3.38 3.06 2.85 2.72 2.59 2.55 -2.39 -2.27 -2.23 1.98 1.82 -1.79 1.71 1.68 1.63 1.60 1.55 1.47 1.40 1.32 -1.31 1.31 1.22 -1.22 -1.18 -1.07 1.05 1.01 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 2 2 1 2 2 2 2 2 1 1 1 2 2 2 1 1 2 2 2 1 1 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 S P:y P:y P:y -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -4.834 -6.661 -6.661 -6.661 -5.593 12.567 12.567 12.567 -6.661 10.544 12.567 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 12.567 -6.661 -6.661 12.567 12.567 11.972 -5.593 -5.593 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 0.67 3 27 28 25 26 3 5 27 28 111 10 22 7 61 84 86 85 14 5 71 10 25 14 15 9 12 22 26 82 4 45 83 72 86 86 62 H H H H H H H H H Cu H H H C C C C H H C H H H H H H H H C H H C C C C C 0.994 0.00 193 A 7.08 5.38 4.90 4.87 4.73 -4.66 4.53 4.02 3.95 -3.44 3.24 2.99 2.82 2.82 2.75 2.73 -2.70 2.62 2.52 2.52 2.39 2.34 2.28 2.24 1.98 1.93 1.87 1.72 1.64 1.58 1.51 1.50 1.47 1.41 1.40 1.32 1.31 -1.20 1.14 -1.05 1.05 1.03 1.03 -1.02 1.01 1.00 1 1 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 2 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 2 2 2 2 1 1 2 1 1 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 P:z S S S S S S S S P:z S S S S S S -6.661 -6.661 -6.661 -6.661 -0.001 12.567 -6.661 -6.661 10.544 12.567 -6.661 10.544 10.544 10.544 -6.661 -6.661 12.567 10.544 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 10.544 10.544 -6.661 -6.661 -6.661 10.544 12.567 10.544 11.972 10.544 -14.091 -6.661 12.567 -14.091 -6.661 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 2.00 1.00 32 43 50 49 111 108 30 1 32 109 44 50 43 49 51 42 110 44 1 41 29 42 48 30 33 31 54 52 39 41 107 48 51 15 17 21 31 107 33 107 29 109 7 73 108 47 H H H H Cu C H H H C H H H H H H C H H H H H H H H H H H H H C H H H H H H C H C H C H C C H 1.137 0.00 194 A 15.17 7.82 6.90 4.00 3.95 3.06 2.93 2.80 2.68 2.53 2.45 -2.24 2.22 2.12 2.04 1.93 -1.91 1.86 1.67 1.67 1.41 1.36 1.34 1.28 1.27 1.21 -1.15 1.14 1.14 1.14 1 3 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 2 2 1 2 1 P:y S S S S S S S S S S S P:z P:x P:y P:x S S S S S S S S S S S P:z S P:y -5.593 1.324 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -5.593 -11.559 -5.593 -5.593 12.567 -14.091 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 12.567 -11.559 10.544 -11.559 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.67 1.67 0.67 0.67 0.00 2.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.67 0.00 1.67 62 111 41 40 43 36 39 41 42 37 35 59 62 117 60 61 95 59 44 4 4 43 54 33 36 40 97 116 42 117 C Cu H H H H H H H H H C C F C C C C H H H H H H H H C F H F 1.183 0.00 195 A 10.33 6.28 5.46 4.94 4.42 4.39 3.96 -3.92 3.68 3.32 3.08 2.93 2.45 2.24 -2.17 2.16 2.15 2.15 2.07 2.01 1.82 1.71 1.70 -1.57 1.55 1.54 -1.37 1.28 1.24 -1.17 1.16 1.16 1 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 2 1 1 2 1 2 2 1 1 2 2 1 2 1 1 S S S P:z S S S S S P:x S S S S S P:y S S S S S S S S S P:z P:z S S S S S -6.661 -6.661 -6.661 -0.001 10.544 -6.661 -6.661 12.567 -6.661 -5.593 -6.661 10.544 10.544 -6.661 12.567 -0.001 10.544 10.544 -6.661 -6.661 10.544 -6.661 10.544 12.567 -6.661 -5.593 11.972 10.544 -6.661 12.567 -6.661 -6.661 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 1.00 1.00 21 23 9 111 21 15 7 71 12 61 10 9 7 11 76 111 23 15 28 53 12 43 10 73 3 61 76 11 39 78 8 52 H H H Cu H H H C H C H H H H C Cu H H H H H H H C H C C H H C H H 1.234 0.00 196 A 13.72 9.17 6.53 5.32 4.14 3.80 3.54 3.19 2.80 -2.75 2.66 2.27 2.18 2.00 1.96 1.89 -1.88 1.82 1.69 1.52 1.34 1.25 1.24 1.23 -1.20 1.19 1.19 1.12 1.11 1.06 1.05 1 1 1 2 1 2 1 1 1 2 1 2 2 1 2 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 P:x S S P:z S S S S S S S S S S S S S P:x P:x S S S S S S P:y S S P:x S S -5.593 -6.661 -6.661 -0.001 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -6.661 10.544 10.544 -6.661 10.544 -6.661 12.567 -11.559 -5.593 10.544 10.544 -6.661 -6.661 -6.661 12.567 -11.559 -6.661 10.544 -0.001 -6.661 -6.661 0.67 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.67 0.67 0.00 0.00 1.00 1.00 1.00 0.00 1.67 1.00 0.00 0.00 1.00 1.00 61 22 24 111 16 22 19 5 15 73 10 24 16 47 5 27 77 112 58 15 19 3 4 17 79 112 6 10 111 51 45 C H H Cu H H H H H C H H H H H H C F C H H H H H C F H H Cu H H 1.386 0.00 197 A 9.93 9.56 7.18 5.19 3.86 3.09 3.08 2.95 2.90 2.88 2.83 -2.52 -2.45 2.06 2.04 1.97 1.87 1.84 -1.81 1.74 1.62 1.57 1.54 1.50 1.42 1.35 1.35 1.35 -1.28 -1.27 1.25 1.21 1.15 1.09 1.07 1 1 1 1 2 1 1 2 3 1 1 2 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S P:x S S S S S S S S S P:x S S -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -14.091 10.544 1.324 -6.661 -6.661 12.567 12.567 10.544 -6.661 10.544 -6.661 -6.661 12.567 -6.661 -6.661 10.544 -5.593 -14.091 -6.661 -6.661 -6.661 10.544 12.567 12.567 -6.661 -6.661 -5.593 -14.091 -14.091 1.00 1.00 1.00 1.00 0.00 1.00 2.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 2.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 2.00 2.00 4 40 41 51 4 32 62 40 111 37 19 59 108 51 30 41 44 36 94 21 48 32 61 61 23 17 5 19 109 95 39 31 62 108 59 H H H H H H C H Cu H H C C H H H H H C H H H C C H H H H C C H H C C C 1.446 0.00 198 A 9.65 7.39 4.60 4.54 4.16 3.61 3.53 3.37 2.37 2.35 2.31 2.30 2.25 2.17 2.15 2.11 1.98 1.90 1.86 1.78 -1.72 1.62 1.56 -1.43 1.40 -1.36 1.28 1.22 1.21 1.20 -1.16 -1.14 1.09 -1.08 1 1 1 1 1 1 2 1 2 2 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 2 2 2 1 2 S S S S S S S S S S S P:x S P:z S S S S S P:y P:z S P:y S S S S S P:y S S P:z P:y S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 -5.593 10.544 -0.001 10.544 -6.661 -6.661 -6.661 -6.661 -5.593 11.972 -6.661 -5.593 12.567 -6.661 12.567 10.544 -6.661 -5.593 10.544 12.567 11.972 -5.593 12.567 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.67 0.00 39 43 30 33 38 35 39 34 38 43 50 61 33 111 30 45 42 48 41 102 98 4 104 98 40 108 34 23 100 35 110 97 99 107 H H H H H H H H H H H C H Cu H H H H H C C H C C H C H H C H C C C C 1.458 0.00 199 A 13.41 11.53 7.77 4.44 4.31 3.80 3.29 -2.98 2.66 2.15 2.14 2.09 2.07 -2.05 2.01 1.97 1.92 1.87 1.77 1.52 1.50 1.48 -1.47 -1.31 1.29 1.27 -1.23 1.13 1.04 1.02 1.02 1.00 1.00 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 2 2 1 2 3 2 1 1 2 1 1 P:x S S S S S S S S S S S S S S S S S P:z S S P:y P:z S S S S S S P:y S S S -5.593 -6.661 -6.661 -4.834 -6.661 10.544 -6.661 12.567 -6.661 10.544 -6.661 10.544 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -11.559 10.544 -6.661 -0.001 11.972 12.567 -14.091 10.544 1.324 10.544 -14.091 -11.559 10.544 -14.091 -6.661 0.67 1.00 1.00 1.00 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 1.67 0.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 2.00 1.67 0.00 2.00 1.00 61 24 22 111 9 24 27 71 54 22 7 9 15 79 12 11 26 10 114 26 3 111 79 77 60 11 111 12 71 112 27 62 1 C H H Cu H H H C H H H H H C H H H H F H H Cu C C C H Cu H C F H C H 1.512 0.00 200 A 4.88 4.45 4.19 3.94 3.60 2.61 2.28 2.27 1.96 1.92 1.84 1.83 1.77 1.73 1.73 -1.64 1.61 1.60 1.58 1.57 1.41 1.35 1.31 1.29 1.23 1.23 1.21 1.20 1.20 1.19 1.17 1.16 1.11 1.08 1.08 1.04 -1.01 1.00 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 S P:y S S S S S S S S S S S S S S P:x S S S P:x S S S P:x S P:z P:z S S S P:x S P:x S S S S -6.661 -5.593 -6.661 -14.091 -14.091 -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -5.593 -6.661 -6.661 -6.661 -5.593 10.544 -6.661 -6.661 -5.593 -6.661 -11.559 -11.559 -6.661 -6.661 10.544 -5.593 -6.661 -5.593 10.544 10.544 12.567 -6.661 1.00 0.67 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.67 0.00 1.00 1.00 0.67 1.00 1.67 1.67 1.00 1.00 0.00 0.67 1.00 0.67 0.00 0.00 0.00 1.00 4 62 23 61 62 46 28 111 17 12 11 53 25 39 30 108 66 15 21 8 78 23 32 52 61 1 116 115 31 40 31 70 6 68 25 11 73 10 H C H C C H H Cu H H H H H H H C C H H H C H H H C H F F H H H C H C H H C H 1.590 0.00 201 A 10.19 5.82 4.59 4.56 4.34 4.00 3.61 3.14 2.55 2.32 2.25 2.18 2.12 2.11 2.10 2.08 2.07 1.81 -1.69 1.53 1.53 1.51 1.30 -1.28 1.23 1.22 1.19 -1.16 1.13 1.05 1.04 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 2 1 1 2 1 2 1 S S S P:y S S S P:x S S S S S S S S S S S S S S S S S P:z S P:z S S S -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -5.593 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 10.544 10.544 12.567 -4.834 -5.593 -14.091 11.972 -14.091 10.544 -6.661 1.00 1.00 1.00 0.67 1.00 1.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.67 2.00 0.00 2.00 0.00 1.00 23 40 28 62 25 21 23 61 25 4 37 41 34 15 40 16 26 20 78 11 7 28 34 73 111 62 61 82 62 15 29 H H H C H H H C H H H H H H H H H H C H H H H C Cu C C C C H H 1.730 0.00 202 A 11.38 8.70 5.86 4.35 3.57 3.53 3.53 3.02 2.76 2.45 2.43 2.21 -2.14 1.92 -1.87 1.81 1.74 1.59 1.58 1.57 1.57 1.56 1.41 1.37 1.25 -1.19 1.14 1.13 1.09 -1.08 1.07 1.06 1.00 1 1 1 1 1 2 2 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 2 2 2 1 3 1 1 2 S S P:y S S S S S S S S P:z P:z S S S S S S S S S S S S S S S S S S S S -6.661 -6.661 -5.593 -6.661 -6.661 -4.834 10.544 -6.661 -6.661 -6.661 -6.661 -7.381 15.778 10.544 12.567 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 10.544 -6.661 1.324 -6.661 -14.091 10.544 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 2.00 0.00 54 1 62 24 26 111 1 27 45 25 16 57 57 54 107 26 24 38 10 28 53 35 31 39 30 108 27 16 9 111 8 107 31 H H C H H Cu H H H H H N N H C H H H H H H H H H H C H H H Cu H C H 1.803 0.00 203 A 5.15 4.56 4.08 4.06 3.97 3.48 3.43 3.30 3.10 3.00 2.79 2.25 1.92 1.90 1.74 1.73 1.69 1.49 1.26 1.25 1.25 1.22 1.16 1.09 1.08 1.07 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 P:y P:y P:y P:y P:y S P:y P:y P:y P:y S P:z S P:y S P:z P:z P:y P:y S P:z P:z P:y S P:z S S S -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -14.091 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 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 1.00 0.67 1.00 1.00 2.00 97 95 98 96 94 42 93 91 90 89 39 104 5 101 6 100 88 103 92 1 92 102 88 37 98 27 44 61 C C C C C H C C C C H C H C H C C C C H C C C H C H H C 1.836 0.00 204 A 3.74 2.66 2.61 2.56 2.55 2.53 2.52 2.47 2.41 2.36 2.13 2.12 1.98 1.92 1.89 1.82 1.72 1.64 1.60 1.59 1.50 1.43 1.38 1.36 1.33 1.22 1.21 1.14 -1.14 1.11 1.08 1.06 1.03 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 S S S P:x P:x S P:x S S S S S P:x P:x P:x P:x S S S P:x P:x S S P:y S S S P:y P:z S P:y S P:y S P:z S -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 10.544 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 10.544 -6.661 10.544 -5.593 11.972 -6.661 -5.593 10.544 -5.593 -6.661 -5.593 -6.661 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.00 1.00 0.67 0.67 1.00 1.00 0.67 0.00 1.00 0.00 0.67 0.00 1.00 0.67 0.00 0.67 1.00 0.67 1.00 39 27 40 77 75 38 76 26 6 5 35 34 85 79 86 84 37 39 9 80 78 28 25 88 38 8 40 92 98 50 90 34 99 29 66 33 H H H C C H C H H H H H C C C C H H H C C H H C H H H C C H C H C H C H 1.889 0.00 205 A 4.63 4.57 4.25 -3.84 2.88 2.71 2.69 2.63 2.50 2.22 2.09 2.03 2.02 1.92 1.92 1.78 1.75 1.74 1.69 1.58 1.50 1.47 1.44 1.36 1.35 1.32 1.28 -1.28 1.25 1.24 1.23 1.20 1.18 1.17 1.17 1.11 1.06 1.02 1.01 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 S S S S S S S S S S S S S P:x S S S S P:x P:x P:x S P:x S P:x P:z S S S P:x S S S P:z P:z S S P:y S -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 10.544 10.544 -6.661 10.544 -5.593 -5.593 -5.593 -14.091 -5.593 -6.661 -5.593 -5.593 -6.661 12.567 -6.661 -5.593 -6.661 -6.661 -14.091 -5.593 -5.593 10.544 10.544 -5.593 10.544 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.67 0.67 0.67 2.00 0.67 1.00 0.67 0.67 1.00 0.00 1.00 0.67 1.00 1.00 2.00 0.67 0.67 0.00 0.00 0.67 0.00 35 38 48 110 50 49 47 37 34 24 23 17 38 86 48 47 39 35 84 82 77 110 85 45 83 79 32 109 46 76 44 53 62 78 61 37 29 106 49 H H H C H H H H H H H H H C H H H H C C C C C H C C H C H C H H C C C H H C H 1.938 0.00 206 A 4.18 3.95 3.37 3.36 3.34 3.18 3.13 2.93 2.88 2.87 2.68 2.53 -2.41 2.33 2.09 2.09 2.07 1.96 1.87 1.80 1.72 1.72 1.71 1.61 1.35 1.33 1.33 1.25 1.22 1.22 1.17 1.16 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 S P:x S S S S S S S S P:y S S S S S S P:x S S S P:y S P:y S S S S S S S P:z -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -6.661 -5.593 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 -11.559 -6.661 -5.593 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 -11.559 2.00 0.67 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.67 1.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.67 62 62 49 47 44 35 61 38 11 6 62 14 110 32 45 37 54 61 34 7 47 117 24 61 26 49 11 27 38 5 35 114 C C H H H H C H H H C H C H H H H C H H H F H C H H H H H H H F 2.063 0.00 207 A 6.17 4.95 3.96 3.79 3.51 3.36 2.71 2.70 2.69 2.52 2.33 2.13 1.99 1.97 1.94 1.89 1.84 1.59 1.52 1.42 1.40 1.40 1.39 1.34 -1.33 1.27 1.26 1.23 1.21 1.19 -1.18 1.14 -1.14 -1.13 1.09 -1.06 1.05 1.03 1.03 1.02 1.02 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 2 2 2 2 2 2 1 1 1 2 2 S S S S S S P:y S P:z S S S S S S S S P:x P:y S S S S S P:y S S S S S P:y S S S S P:x P:y S S S S -6.661 -6.661 -6.661 1.324 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -5.593 -7.381 -6.661 -6.661 10.544 -6.661 -6.661 11.972 -6.661 10.544 10.544 10.544 -6.661 15.778 10.544 12.567 12.567 10.544 11.972 -11.559 -6.661 -6.661 10.544 10.544 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 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 0.00 1.67 1.00 1.00 0.00 0.00 53 42 34 111 37 40 62 17 62 19 50 49 44 34 20 36 51 62 57 41 14 42 29 39 109 9 37 17 51 8 57 40 73 74 41 109 117 27 45 49 20 H H H Cu H H C H C H H H H H H H H C N H H H H H C H H H H H N H C C H C F H H H H 2.126 0.00 208 A 6.84 6.00 5.79 4.03 3.86 3.42 3.24 2.94 2.39 2.31 2.30 2.18 2.04 1.93 -1.93 1.93 1.80 -1.72 1.72 1.70 -1.56 1.52 1.49 1.48 1.43 -1.38 1.37 1.36 1.35 1.25 1.13 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 2 2 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 P:x 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 12.567 -6.661 10.544 12.567 -5.593 -6.661 12.567 10.544 10.544 10.544 10.544 12.567 -14.091 -6.661 10.544 -6.661 10.544 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 0.00 0.00 14 4 52 20 51 27 28 19 47 22 26 9 25 49 74 21 14 110 63 6 72 19 27 20 28 71 62 50 51 8 47 21 H H H H H H H H H H H H H H C H H C C H C H H H H C C H H H H H 2.223 0.00 209 A 6.12 5.37 5.01 4.74 4.30 3.20 3.19 3.04 2.33 2.28 2.15 2.09 2.09 2.07 1.83 1.83 1.75 -1.70 1.64 -1.60 1.46 1.46 1.45 1.40 1.36 -1.32 1.29 1.27 1.20 1.16 1.09 -1.08 1.07 1.02 1.00 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 2 1 1 1 2 1 2 2 1 1 1 1 2 1 2 2 S S S S S S S S P:y S S P:y S S S S S P:y S S P:z S S S S S S S P:x P:x S P:y S S S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 -6.661 10.544 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 10.544 12.567 -5.593 -6.661 -6.661 10.544 -6.661 12.567 10.544 -6.661 -5.593 -5.593 -6.661 11.972 -6.661 10.544 10.544 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.67 1.00 0.00 1.00 0.00 0.00 8 16 20 7 4 28 12 61 62 52 16 111 25 17 45 27 30 73 7 72 61 10 21 20 47 73 28 44 68 70 15 69 33 17 12 H H H H H H H C C H H Cu H H H H H C H C C H H H H C H H C C H C H H H 2.234 0.00 210 A 14.07 7.28 5.50 5.06 4.91 -4.17 3.82 3.56 3.44 -2.91 2.64 2.47 2.38 2.20 1.90 1.75 1.71 1.58 1.49 1.45 -1.41 -1.26 1.25 1.09 -1.08 -1.04 1.03 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 2 1 2 2 1 S S S S S S S S S P:y S P:y S S P:x S S P:y S P:z P:y S S S S S P:y 1.324 -6.661 -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 15.778 -6.661 -7.381 -6.661 -6.661 -5.593 -6.661 10.544 -0.001 -6.661 -5.593 11.972 12.567 10.544 -6.661 12.567 12.567 -5.593 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 1.00 0.67 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.67 111 53 12 10 54 111 4 49 46 57 2 57 51 5 61 11 10 111 17 72 71 110 53 52 109 71 71 Cu H H H H Cu H H H N H N H H C H H Cu H C C C H H C C C 2.308 0.00 211 A 6.64 3.54 3.40 3.23 3.19 2.96 2.93 2.83 2.75 2.55 2.55 2.28 2.16 2.12 2.07 2.06 1.97 1.96 1.89 -1.69 1.65 -1.57 1.54 1.51 1.48 1.48 1.45 1.42 1.31 1.29 1.29 1.26 1.19 1.17 1.13 1.04 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 S P:x S P:x P:x P:x S P:x P:x S P:x P:x S P:x P:x P:x P:x P:y S P:y S S S S S S S S S P:z S S S S S S S P:x S -6.661 -5.593 -6.661 -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 -6.661 11.972 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -14.091 10.544 10.544 10.544 -6.661 -6.661 -5.593 10.544 1.00 0.67 1.00 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 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 20 85 25 81 70 86 28 83 84 6 66 63 24 64 82 65 68 74 14 74 21 72 17 53 8 1 7 15 27 62 12 72 20 28 25 29 3 67 14 H C H C C C H C C H C C H C C C C C H C H C H H H H H H H C H C H H H H H C H 2.368 0.00 212 A 6.93 6.93 3.78 3.45 2.69 2.43 2.39 2.10 2.09 2.09 2.08 1.88 1.87 1.82 1.71 1.60 1.52 1.52 1.52 1.50 -1.42 1.31 1.31 1.31 1.31 1.28 1.17 1.17 -1.16 1.12 -1.12 1.09 1.06 1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 S S S S S S S S S S S S S S P:y S S S S S S P:x P:y P:z S S P:y S P:z P:z S S P:z S -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -0.001 10.544 -6.661 10.544 -6.661 -6.661 12.567 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 11.972 -5.593 12.567 -6.661 -5.593 10.544 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 0.00 1.00 0.00 1.00 1.00 0.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.00 0.67 0.00 1.00 0.67 0.00 11 29 3 13 19 35 26 22 17 2 29 25 43 37 111 3 38 11 14 6 71 61 102 72 50 52 62 30 109 71 109 49 109 35 H H H H H H H H H H H H H H Cu H H H H H C C C C H H C H C C C H C H 2.405 0.00 213 A 6.42 4.60 4.53 2.79 2.78 2.55 2.48 2.45 2.34 2.20 2.20 2.17 2.16 2.00 -1.87 1.82 1.82 1.81 1.80 1.74 1.74 1.60 1.35 1.27 -1.25 1.23 1.21 -1.20 1.18 1.16 1.15 1.14 1.13 1.10 1.06 1.05 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 3 1 1 1 1 1 1 1 S S S P:y S P:y S S S P:y P:y S S S S P:y S S S S S P:y S P:z S S P:z S S S S S P:z P:z S S P:y P:z -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 10.544 -6.661 12.567 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -5.593 12.567 -4.834 -5.593 12.567 -6.661 10.544 1.324 -6.661 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.00 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 0.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 29 52 12 88 36 89 53 14 42 87 90 38 12 41 72 92 45 47 17 5 31 91 105 109 105 111 91 73 44 36 111 32 61 87 10 34 57 92 H H H C H C H H H C C H H H C C H H H H H C C C C Cu C C H H Cu H C C H H N C 2.450 0.00 214 A 5.82 5.76 5.01 3.41 2.91 2.85 2.78 2.57 2.43 2.41 2.28 2.17 2.08 1.86 1.78 1.73 1.68 1.61 1.59 1.52 1.45 1.43 1.41 1.40 1.39 1.37 1.36 -1.35 1.33 -1.32 -1.26 -1.23 1.23 1.23 1.20 1.18 -1.09 1.09 1.08 1.05 -1.04 1.00 1 1 1 2 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 1 1 2 1 S S S P:y S P:y S P:y P:y S S S S S P:y P:y P:z P:y S P:z P:z S S S S S P:y S P:y S P:z P:x S P:y P:z P:y S S S P:z P:x S -6.661 -6.661 -6.661 -0.001 1.324 -5.593 -6.661 -5.593 -5.593 10.544 -6.661 -6.661 -6.661 10.544 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 12.567 -5.593 12.567 11.972 11.972 -6.661 -5.593 -5.593 -5.593 12.567 -6.661 -6.661 -5.593 11.972 -6.661 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.67 0.67 0.00 1.00 1.00 1.00 0.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.00 0.67 0.00 0.00 0.00 1.00 0.67 0.67 0.67 0.00 1.00 1.00 0.67 0.00 1.00 36 34 53 111 111 91 44 87 92 36 30 13 20 34 61 90 88 57 41 100 62 43 54 48 38 17 101 88 89 90 88 90 45 103 89 99 72 32 12 102 108 37 H H H Cu Cu C H C C H H H H H C C C N H C C H H H H H C C C C C C H C C C C H H C C H 2.527 0.00 215 A 12.57 6.97 6.51 5.83 5.08 4.57 3.82 3.53 2.94 -2.87 2.75 -2.57 2.38 2.35 2.27 2.23 2.17 1.92 1.85 1.83 1.72 1.68 1.60 1.51 -1.50 -1.32 -1.25 1.24 -1.21 1.18 1.15 1.11 1.03 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 2 2 1 2 1 1 1 2 S S S S S S S S P:y S S P:y S S S S S S S S S P:x S S S S S S P:x S P:x S S -6.661 -6.661 -6.661 -6.661 10.544 -14.091 -6.661 -6.661 -5.593 12.567 -6.661 11.972 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -14.091 10.544 -5.593 -6.661 -6.661 12.567 12.567 12.567 -6.661 11.972 -14.091 -11.559 -14.091 10.544 1.00 1.00 1.00 1.00 0.00 2.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 2.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2.00 1.67 2.00 0.00 3 26 25 36 3 61 38 21 61 86 52 86 34 36 43 11 16 26 22 86 25 62 49 12 83 90 82 9 90 62 112 83 38 H H H H H C H H C C H C H H H H H H H C H C H H C C C H C C F C H