AMS 2021.106 r99350 2021-12-03 2023-06-16T10:16:42.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 3844.323766 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VWN Restricted Restricted DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization GeometryOptimization MaxIterations 5000 End System Atoms Si 1.199672744380958 0.5159112396525949 -0.1132374110140845 W 3.066505096984517 3.425457958103074 -1.124553885540942 W -1.819973460113546 2.482507865842006 -0.03193737891536769 W -0.6228618665014249 -2.340731010842108 1.115275176793568 W 4.15879752250684 -1.510544637935341 -0.4242244335657601 W 1.28666607904505 3.562300576792682 1.803496824841786 W 2.205019709475513 -1.355415664807987 2.793231109013332 W 1.330280161841555 -2.489082349553255 -2.105606272763871 W -0.03795683027162965 2.343275549903512 -2.961460232495309 W -1.797494367748554 -0.4024360585666035 -1.894516962159174 W 3.090671495566422 0.2582142019693551 -3.166040974082875 W 4.139015273190578 1.658916909474043 1.617911021072763 W -0.6433359494775284 0.5461352240488364 2.978463532812517 O 2.097778832208055 1.813220004471363 0.3711429334479906 O 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O O O O O H C H H C H H C H H C H H H H C H H C H H H H H H H H H H H H H H C H H C C H H H N C C C C C H H C H C H N C C C C C H H C H H C H H C H H C H H C H H H C H H H C H H C C H H H H C H H C H H H H H H H H H H H H N C C C C C H H C H H C H H C H H C H H C H H H C H H H C H H C C H H H H C H H C H H H H H H H H H H H H N C C C C C H H C H H C H H C H H C H H C H H H C H H H C H H C C H H H H C H H C H H H H H H H H H H H H 2.64411157 2.53807305 2.49794846 2.52924474 2.49017562 2.51468150 2.53013712 2.56230575 2.53609764 2.50513842 2.51524634 2.49485920 2.52767579 -1.16392141 -1.16835968 -1.16295924 -1.16458892 -0.99559307 -0.96666973 -0.98105023 -0.96135407 -0.95065833 -0.95008410 -0.96594469 -0.96750638 -0.98806542 -0.97555560 -0.95479473 -0.96261033 -0.94218210 -0.96849213 -0.98784946 -0.98442061 -0.93955870 -0.93869790 -0.92945527 -0.93029068 -0.94995442 -0.96918278 -0.99415046 -0.95703946 -0.74940735 -0.72884223 -0.78797093 -0.70103268 -0.76019537 -0.76814443 -0.80039205 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162.091020 162.688378 162.777932 163.433422 163.792435 164.279680 164.666072 165.420880 166.365599 166.964679 167.812793 169.693505 170.547202 171.782164 172.812719 173.093915 173.720784 174.128537 174.493704 174.868992 175.872165 175.943712 176.510481 177.289479 177.800765 178.118288 178.349253 178.587904 178.785165 179.477000 180.208345 181.726473 184.143230 184.309780 184.913292 186.737457 187.345486 188.076647 189.266378 189.600925 190.132995 190.710183 194.080482 194.802272 195.462187 331.839593 335.239094 336.221231 337.109270 339.875892 340.368976 340.739767 342.116970 342.851173 345.817817 345.910029 349.292591 350.248519 350.740391 351.312797 352.154924 354.252552 355.388633 357.316090 360.903025 363.397663 364.476892 364.831440 366.113670 366.686765 367.083626 367.326821 367.960570 369.113844 370.325077 370.581558 372.244886 377.249155 377.860565 378.701099 380.392776 381.565245 382.682679 384.067556 384.223247 384.868815 386.231609 386.807319 388.385590 388.517423 390.360253 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30 41 29 40 20 27 33 32 26 19 36 18 17 14 22 34 38 O O O O O O O O O O O O O O O O O O -22.213 2.00 73 A 10.31 9.75 9.70 9.32 7.41 6.14 5.56 5.37 4.68 4.38 3.89 3.41 2.58 1.64 1.58 1.11 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 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 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 31 38 37 32 30 18 21 28 23 41 20 15 27 29 39 34 O O O O O O O O O O O O O O O O -22.083 2.00 74 A 11.44 10.51 8.17 8.01 7.91 7.86 7.68 6.80 6.67 5.93 5.90 4.51 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 21 31 38 28 19 22 36 24 33 34 26 40 O O O O O O O O O O O O -22.071 2.00 75 A 14.89 14.44 8.86 6.31 5.69 4.67 4.41 3.92 3.74 3.58 3.48 3.34 3.11 3.06 2.24 2.05 1.88 1.86 1.01 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 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 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 23 37 25 35 28 29 38 40 27 41 39 32 18 26 30 20 31 21 33 O O O O O O O O O O O O O O O O O O O -22.048 2.00 76 A 11.91 11.06 9.70 8.78 8.21 8.15 7.97 6.12 5.68 5.07 4.07 3.68 1.29 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 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 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 20 39 32 30 27 29 18 22 41 34 36 24 28 O O O O O O O O O O O O O -22.018 2.00 77 A 70.52 8.05 4.56 2.06 1.82 1.36 1.08 1.05 1 1 1 1 1 1 1 1 S S S D:xy S D:x2-y2 D:z2 S -24.141 -24.141 -24.141 -4.627 -24.141 -4.627 -4.627 -24.141 2.00 2.00 2.00 0.80 2.00 0.80 0.80 2.00 44 48 53 4 47 4 4 26 O O O W O W W O -22.013 2.00 78 A 70.01 6.06 4.40 3.79 2.34 1.99 1.66 1.38 1 1 1 1 1 1 1 1 S S S S D:x2-y2 D:yz S S -24.141 -24.141 -24.141 -24.141 -4.627 -4.627 -24.141 -24.141 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 48 44 51 53 8 8 17 20 O O O O W W O O -21.965 2.00 79 A 8.53 8.17 8.15 8.10 8.07 7.15 4.10 3.93 3.60 3.29 3.21 3.17 2.89 2.80 2.45 2.44 2.30 2.15 1.94 1.66 1.62 1.59 1.55 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 S S S S S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 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 35 33 19 40 26 25 41 18 38 24 30 31 21 36 34 29 27 23 22 37 32 28 39 53 O O O O O O O O O O O O O O O O O O O O O O O O -21.948 2.00 80 A 59.01 18.96 4.70 2.80 2.12 1.18 1.03 1 1 1 1 1 1 1 S S S D:xz S S S -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 2.00 2.00 2.00 0.80 2.00 2.00 2.00 53 47 49 13 44 28 35 O O O W O O O -21.918 2.00 81 A 64.78 7.76 5.53 3.97 2.45 2.15 2.11 1.79 1 1 1 1 1 1 1 1 S S S S S D:z2 D:yz S -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -4.627 -24.141 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 49 47 42 50 51 9 9 43 O O O O O W W O -21.913 2.00 82 A 52.35 27.45 5.58 1.60 1.13 1 1 1 1 1 S S S D:yz D:xy -24.141 -24.141 -24.141 -4.627 -4.627 2.00 2.00 2.00 0.80 0.80 42 46 49 2 2 O O O W W -21.904 2.00 83 A 49.03 13.20 8.78 3.84 3.06 2.74 1.88 1.61 1.26 1.23 1.15 1.11 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S D:xz S S S S D:z2 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 -24.141 -4.627 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 0.80 51 47 46 53 50 49 11 43 42 45 48 11 O O O O O O W O O O O W -21.877 2.00 84 A 21.36 16.04 10.96 7.96 4.85 3.17 2.05 1.92 1.92 1.90 1.85 1.56 1.52 1.42 1.37 1.31 1.30 1.21 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 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 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 47 51 46 50 53 45 19 16 42 44 35 31 41 26 17 33 18 48 O O O O O O O O O O O O O O O O O O -21.876 2.00 85 A 8.35 7.12 6.28 6.20 5.81 5.80 4.74 4.71 3.47 3.21 2.96 2.86 2.78 2.46 2.45 2.45 2.44 2.25 1.97 1.66 1.64 1.58 1.55 1.53 1.47 1.41 1.39 1.39 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 51 40 25 35 26 19 46 33 42 41 24 27 34 21 28 36 30 31 29 37 32 43 38 50 45 23 18 20 22 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -21.860 2.00 86 A 21.51 17.70 12.22 7.51 6.15 5.29 5.10 3.46 2.75 1.70 1.52 1.50 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 47 46 42 53 50 43 52 16 44 51 14 21 O O O O O O O O O O O O -21.855 2.00 87 A 37.99 26.39 11.43 5.72 2.14 1.23 1.17 1.16 1.10 1.05 1 1 1 1 1 1 1 1 1 1 S S S S S S S D:xy D:xy S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -4.627 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 50 43 46 42 52 20 39 3 10 51 O O O O O O O W W O -21.846 2.00 88 A 8.54 8.30 8.00 8.00 7.88 7.69 7.68 7.56 7.47 7.41 7.33 7.14 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 41 21 34 36 18 32 24 38 27 28 31 22 O O O O O O O O O O O O -21.825 2.00 89 A 13.04 13.02 11.60 10.68 10.19 9.34 3.76 3.49 3.47 3.40 2.86 2.75 1.44 1.02 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 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 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 29 30 37 23 39 20 28 38 36 18 22 32 50 24 O O O O O O O O O O O O O O -21.788 2.00 90 A 44.80 21.28 6.11 5.76 4.99 4.96 1.54 1.48 1 1 1 1 1 1 1 1 S S S S S S D:xy S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 43 50 49 45 15 52 3 47 O O O O O O W O -21.746 2.00 91 A 71.00 3.73 3.49 3.17 3.16 2.60 1.71 1.38 1.37 1.13 1.11 1 1 1 1 1 1 1 1 1 1 1 S S S S S S D:xy D:x2-y2 S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -4.627 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 2.00 45 43 17 52 51 50 5 5 15 49 48 O O O O O O W W O O O -21.734 2.00 92 A 70.65 4.55 4.53 4.31 3.52 2.86 1.16 1 1 1 1 1 1 1 S S S S S D:xz S -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 2.00 2.00 2.00 2.00 2.00 0.80 2.00 52 14 45 46 42 12 43 O O O O O W O -21.109 2.00 93 A 27.65 18.57 15.55 5.04 3.70 3.54 3.46 3.34 2.97 2.82 2.48 2.19 -1.81 1.58 1.49 1.27 1.17 -1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 S S S S S S S S S S S S P:y P:z P:y P:z S P:x -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -7.230 -7.230 -5.426 -13.915 4.695 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 2.00 0.00 221 225 217 229 214 218 105 104 112 113 96 97 217 263 263 225 222 217 C C C C C C H H H H H H C N N C C C -21.109 2.00 94 A 26.53 18.96 14.36 5.72 3.76 3.52 3.29 3.10 2.89 2.71 2.29 -2.27 1.91 1.79 1.73 1.58 1.31 1.19 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 S S S S S S S S S S P:y P:y S S S P:y S P:z S S -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -6.626 -13.915 -6.626 -7.230 4.695 -6.626 -13.915 -6.626 -5.426 -6.626 -7.230 -13.915 -6.626 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 0.00 1.00 2.00 1.00 0.67 1.00 1.00 2.00 1.00 235 239 231 243 136 233 144 137 237 145 264 231 129 241 128 239 153 264 232 133 C C C C H C H H C H N C H C H C H N C H -20.947 2.00 95 A 27.94 20.34 14.78 6.24 4.31 3.86 -3.46 3.40 3.22 3.20 2.45 1.74 1.54 1.46 1.38 1.37 1.36 1.31 1.01 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y S S P:y S S S S S P:y S P:x S -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 4.695 -6.626 -6.626 -7.230 -6.626 -6.626 -13.915 -13.915 -13.915 -5.426 -6.626 -5.426 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 0.67 1.00 0.67 1.00 252 256 248 260 175 174 248 182 183 265 166 167 246 247 251 256 193 252 194 C C C C H H C H H N H H C C C C H C H -20.940 2.00 96 A 26.47 18.58 11.95 5.50 4.39 3.27 3.04 2.76 2.59 2.54 2.36 2.15 2.13 2.05 -1.76 1.67 -1.29 1.28 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 S S S S S S S S S S P:z S S S P:z S P:y P:z P:y S S -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 4.695 -13.915 4.695 -5.426 -7.230 -6.626 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 0.00 2.00 0.00 0.67 1.00 1.00 1.00 237 241 233 245 141 140 148 149 235 230 264 234 239 132 233 232 233 241 264 160 133 C C C C H H H H C C N C C H C C C C N H H -20.832 2.00 97 A 28.76 21.64 14.13 6.81 3.97 3.74 3.63 3.19 2.59 1.85 1.84 -1.84 1.56 1.50 -1.40 1.10 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 S S S S S S S S P:z S S P:y S S P:z S -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -7.230 -13.915 -6.626 4.695 -6.626 -6.626 4.695 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 0.00 1.00 212 201 208 206 62 83 63 84 262 209 88 208 54 70 208 71 C C C C H H H H N C H C H H C H -20.614 2.00 98 A 17.31 13.68 12.67 9.95 8.56 5.67 3.46 3.32 3.11 2.96 2.95 1.86 1.80 1.48 1.36 -1.36 1.34 -1.34 -1.32 1.28 1.24 1.12 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 S S S S S S P:x S S P:y S S S S S P:x S P:y P:x S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -7.230 -6.626 -6.626 -13.915 -6.626 -6.626 4.695 -6.626 4.695 4.695 -13.915 -13.915 -13.915 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 1.00 0.00 0.00 2.00 2.00 2.00 1.00 1.00 219 216 220 215 223 224 263 94 100 263 101 102 227 108 109 216 95 215 215 228 218 214 103 92 C C C C C C N H H N H H C H H C H C C C C C H H -20.577 2.00 99 A 18.10 14.49 11.38 7.37 6.95 3.80 3.07 3.02 2.67 2.33 2.25 2.17 2.16 1.84 1.73 1.70 1.60 1.46 1.38 1.23 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 P:y S P:x P:z S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -7.230 -13.915 -7.230 -7.230 -13.915 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 218 214 222 215 219 223 90 99 226 220 91 106 225 92 107 263 216 263 263 221 C C C C C C H H C C H H C H H N C N N C -20.390 2.00 100 A 19.42 12.43 11.26 11.10 9.46 6.25 5.61 3.66 3.30 3.04 -2.83 2.52 1.80 1.54 1.50 1.31 1.01 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S S S S P:x S S S P:x S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 4.695 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 1.00 2.00 1.00 1.00 236 232 234 230 240 238 264 139 127 138 232 244 134 146 242 131 143 C C C C C C N H H H C C H H C H H -20.368 2.00 101 A 21.15 13.93 10.58 9.07 6.24 4.68 4.00 4.00 -3.03 3.01 3.00 2.74 2.68 2.49 1.86 1.66 -1.60 1.39 1.36 1.33 -1.02 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 S S S S S P:x S S P:x S S S S S S S P:x S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -13.915 4.695 -6.626 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 4.695 -13.915 -6.626 -6.626 2.536 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 0.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 0.00 2.00 1.00 1.00 0.00 250 246 254 253 249 265 171 257 246 170 247 258 251 162 178 177 249 255 176 164 179 C C C C C N H C C H C C C H H H C C H H H -20.343 2.00 102 A 23.99 14.92 13.56 9.18 6.58 4.11 4.11 3.75 3.31 3.24 2.48 -2.38 2.33 1.66 1.59 1.51 -1.47 1.38 -1.18 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 S S S S S S S S P:x S S P:x S P:y S S P:x S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -7.230 -6.626 -6.626 4.695 -6.626 -7.230 -6.626 -6.626 4.695 -6.626 2.536 -13.915 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 2.00 199 210 204 211 207 200 80 203 262 79 57 210 89 262 59 66 207 60 58 205 C C C C C C H C N H H C H N H H C H H C -20.235 2.00 103 A 19.60 16.31 11.71 8.95 7.95 4.77 4.49 3.65 3.25 2.63 2.36 2.15 1.58 1.15 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:z S S S S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 251 247 255 249 253 265 257 259 165 172 164 169 181 180 261 C C C C C N C C H H H H H H C -20.192 2.00 104 A 20.45 13.55 12.25 7.72 7.41 4.69 3.84 3.54 2.53 2.37 2.20 2.13 2.07 -1.72 1.72 1.70 1.62 1.34 1.21 1.16 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 S S S S S S S S P:y S S S S P:x P:x S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -7.230 -6.626 -6.626 -6.626 -6.626 4.695 -7.230 -6.626 -13.915 -13.915 -13.915 -13.915 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 198 209 202 211 207 200 213 65 262 87 85 56 64 209 262 61 210 199 205 204 59 C C C C C C C H N H H H H C N H C C C C H -20.118 2.00 105 A 13.78 9.60 6.76 6.43 6.29 6.29 6.06 3.82 2.70 2.35 2.34 2.06 1.96 1.73 1.70 1.61 1.60 1.59 1.57 1.42 1.32 1.27 1.24 1.20 1.18 1.12 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S P:z S S S S S S S S S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -6.626 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 220 224 219 218 223 222 216 225 228 263 102 229 226 263 227 215 111 100 110 99 217 95 103 107 109 106 108 221 C C C C C C C C C N H C C N C C H H H H C H H H H H H C -20.050 2.00 106 A 16.81 12.31 10.28 7.47 5.84 4.11 3.59 3.56 2.88 2.40 2.11 2.02 1.98 1.90 1.85 1.74 1.67 -1.45 1.37 -1.28 1.25 1.19 1.19 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 S S S S S S S S S S S S S S S S S P:z S S S S P:y S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -13.915 -13.915 -6.626 -18.745 -6.626 -6.626 4.695 -6.626 2.536 -6.626 -13.915 -7.230 -13.915 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 0.00 1.00 0.00 1.00 2.00 1.00 2.00 234 238 236 240 230 232 241 242 134 244 143 239 245 138 264 139 135 230 142 126 146 243 264 237 C C C C C C C C H C H C C H N H H C H H H C N C -19.900 2.00 107 A 13.64 10.54 9.76 8.55 4.46 4.22 3.95 3.53 3.05 2.87 2.24 2.24 2.18 2.13 1.99 1.88 1.57 1.54 1.52 -1.49 1.37 1.32 1.26 1.25 1.23 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 P:y S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 -13.915 -5.426 -13.915 -7.230 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 0.67 2.00 1.00 1.00 253 257 250 254 249 251 256 255 261 258 246 260 265 177 176 170 171 178 185 168 184 248 249 259 265 172 C C C C C C C C C C C C N H H H H H H H H C C C N H -19.830 2.00 108 A 13.68 11.50 8.15 7.68 6.37 5.71 3.73 3.70 2.90 2.54 2.44 2.33 2.13 2.10 2.05 1.92 1.47 1.44 1.31 1.25 1.20 1.14 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S P:x -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 211 200 198 202 204 199 205 207 213 201 203 262 209 59 60 82 206 64 85 65 79 89 207 C C C C C C C C C C C N C H H H C H H H H H C -19.308 2.00 109 A 13.68 12.02 10.94 8.91 6.42 5.84 5.39 4.09 3.04 2.86 2.70 2.61 2.52 2.52 2.15 1.90 1.78 1.65 -1.60 1.27 1.23 1.14 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 P:z S P:y S S S S S S S S S S P:y S S P:y -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -5.426 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 231 243 239 233 245 264 241 264 129 155 133 128 144 154 132 145 153 159 235 161 160 235 C C C C C N C N H H H H H H H H H H C H H C -19.213 2.00 110 A 17.19 16.21 12.47 5.89 4.58 4.03 3.97 3.43 3.39 3.02 2.09 1.96 1.80 1.77 1.53 -1.47 1.26 -1.09 1.06 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 S S S P:z S S S S S S S S S S S P:y P:y P:x S P:z -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -13.915 -13.915 4.695 -5.426 4.695 -13.915 4.695 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 0.00 0.67 0.00 2.00 0.00 229 217 225 263 123 96 97 125 124 222 113 112 226 224 223 221 225 221 215 221 C C C N H H H H H C H H C C C C C C C C -18.992 2.00 111 A 16.98 15.00 11.81 7.14 4.18 3.72 3.30 -2.73 2.69 2.63 2.46 2.21 2.14 2.08 2.02 1.99 1.78 1.52 1.50 -1.35 1.34 1.11 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S P:y S S S P:y S S S S S S S S S P:y S P:y S S -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -13.915 -13.915 -6.626 -13.915 -13.915 -13.915 -5.426 -13.915 4.695 -13.915 -13.915 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00 0.00 2.00 2.00 260 248 256 265 192 194 166 252 182 193 167 254 252 183 257 255 246 252 258 256 259 261 C C C N H H H C H H H C C H C C C C C C C C -18.974 2.00 112 A 16.90 16.44 12.63 9.37 4.09 3.76 3.52 3.32 2.89 2.56 2.19 2.10 -1.92 -1.72 1.69 1.39 1.38 1.17 1.15 1.12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 S S S P:z S S S S S S S S P:z P:z S S S S S S -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 4.695 4.695 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 208 206 201 262 72 88 71 54 83 70 84 210 212 201 200 212 204 207 203 205 C C C N H H H H H H H C C C C C C C C C -18.965 2.00 113 A 11.79 7.88 6.76 5.31 4.48 3.90 3.81 3.25 3.08 2.95 2.94 2.60 2.51 2.45 2.38 2.24 -2.07 1.92 1.88 1.40 1.34 1.33 -1.20 1.18 1.15 1.07 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 S S S S S P:y S S S S S P:z S S S S P:z S S S S S P:z S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -6.626 -13.915 -13.915 -13.915 -7.230 -13.915 -6.626 -6.626 -13.915 4.695 -6.626 -13.915 -6.626 -13.915 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -18.745 -13.915 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 0.00 1.00 2.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 2.00 2.00 245 233 241 243 238 264 240 159 231 239 242 264 232 161 160 244 237 132 237 155 235 128 241 154 149 133 148 264 230 C C C C C N C H C C C N C H H C C H C H C H C H H H H N C -18.806 2.00 114 A 11.93 11.86 10.82 8.00 7.49 4.80 4.24 4.14 3.96 2.70 2.68 2.60 2.46 2.09 2.09 2.00 1.89 1.82 1.49 -1.47 1.13 1.12 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S P:y S P:z S S S P:x S S S S S S P:x S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -7.230 -6.626 -6.626 -6.626 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -13.915 -6.626 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 1.00 1.00 214 222 226 223 215 227 263 90 263 115 91 92 263 107 114 106 108 116 109 218 224 93 118 119 C C C C C C N H N H H H N H H H H H H C C H H H -18.575 2.00 115 A 15.74 14.23 12.45 10.54 4.63 3.77 3.62 3.34 3.25 2.99 2.65 2.62 2.55 2.34 2.10 1.77 -1.74 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S P:z S S S S S S S S S S S S P:z S -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 4.695 -6.626 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 1.00 255 259 247 265 246 258 254 191 164 190 165 181 180 189 162 249 251 169 C C C N C C C H H H H H H H H C C H -18.521 2.00 116 A 13.97 9.34 9.03 8.52 7.28 5.23 5.02 4.36 3.24 2.63 2.18 2.17 2.15 2.01 1.81 1.79 1.68 1.61 1.60 -1.50 1.49 1.43 -1.21 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 S S S S S S P:x P:y S S S S S S S S S S S P:y S S P:x P:x P:y -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -7.230 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 4.695 -13.915 -6.626 4.695 -5.426 -5.426 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.00 0.67 0.67 224 223 228 216 227 215 263 263 110 111 214 94 108 120 226 109 119 118 91 219 222 121 220 220 219 C C C C C C N N H H C H H H C H H H H C C H C C C -18.512 2.00 117 A 12.45 11.09 9.68 8.28 7.12 6.87 6.86 3.40 3.14 2.66 2.46 1.98 -1.74 1.62 1.53 1.46 1.45 1.41 1.40 1.27 1.08 -1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 S S S P:y S S S S S S S S P:x S S S S S S P:x S P:x S -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 4.695 -6.626 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 203 210 204 262 202 209 213 57 76 78 77 56 199 73 85 75 89 66 58 199 61 204 74 C C C N C C C H H H H H C H H H H H H C H C H -18.509 2.00 118 A 10.56 9.70 9.58 9.51 9.20 9.06 6.25 3.45 2.45 2.33 2.16 2.13 1.92 1.63 1.45 1.40 -1.39 1.37 1.31 1.17 1.14 -1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 S S S S S P:x S S S S S S S S S S P:x P:x S S S P:z -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -5.426 -6.626 -6.626 -6.626 4.695 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 240 244 230 242 238 264 232 127 151 146 158 156 152 150 143 126 236 236 157 142 147 234 C C C C C N C H H H H H H H H H C C H H H C -18.384 2.00 119 A 12.55 12.51 9.98 9.85 8.10 7.85 5.87 3.14 2.58 2.52 -2.46 2.39 2.18 2.08 2.06 2.01 1.90 -1.60 1.55 1.44 1.39 -1.14 1.00 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 S S S S S P:x S S S S P:x S S S S S P:x P:x S S P:x P:x S -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 4.695 -6.626 -6.626 -5.426 4.695 -6.626 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 0.67 0.00 1.00 257 261 258 249 254 265 246 195 187 196 253 169 197 188 186 185 253 250 184 178 250 257 168 C C C C C N C H H H C H H H H H C C H H C C H -18.370 2.00 120 A 13.28 11.73 11.49 7.14 6.44 5.27 3.79 3.45 3.42 3.11 2.86 2.52 -2.35 2.03 1.86 1.80 1.47 1.45 1.39 1.36 1.32 -1.18 1.13 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 S S S P:x S S S S S S S S P:x S S S S S S P:x S P:x S -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 4.695 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 -6.626 4.695 -6.626 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 0.00 2.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 0.00 1.00 205 207 200 262 213 202 209 68 87 203 69 67 211 204 82 86 73 210 75 211 81 200 85 C C C N C C C H H C H H C C H H H C H C H C H -17.850 2.00 121 A 9.30 7.70 5.74 5.04 4.53 4.29 3.90 3.42 3.14 2.92 2.69 2.58 2.39 2.23 2.21 2.06 1.82 1.73 1.71 1.69 1.47 1.46 1.44 1.40 1.32 1.26 1.25 1.10 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S P:y S S S S S S S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -13.915 -6.626 -13.915 -6.626 -6.626 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 244 242 232 243 235 240 230 245 238 264 237 156 236 158 151 234 264 155 137 152 130 136 157 150 153 131 154 159 127 C C C C C C C C C N C H C H H C N H H H H H H H H H H H H -17.812 2.00 122 A 7.54 7.37 6.92 6.09 4.69 4.31 3.89 2.98 2.84 2.49 2.42 2.17 2.16 2.08 1.91 1.91 1.87 1.70 1.68 1.65 1.63 1.61 1.45 1.43 1.42 1.14 1.12 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:z S S S S S S S S S S S S S S S P:y S S S P:x S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -18.745 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -6.626 -5.426 -13.915 -13.915 -6.626 -5.426 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 2.00 2.00 1.00 0.67 1.00 229 226 221 228 224 216 218 263 263 123 227 222 115 104 124 105 125 95 215 120 114 214 116 217 223 220 110 217 121 C C C C C C C N N H C C H H H H H H C H H C H C C C H C H -17.725 2.00 123 A 8.23 8.01 6.92 5.29 5.14 4.00 3.05 2.86 2.80 2.35 2.29 2.24 2.22 2.21 2.21 2.11 2.09 2.04 1.98 1.61 1.58 1.52 1.50 1.49 1.49 1.44 1.36 1.29 1.17 1.17 1.15 1.15 1.09 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S P:y S S S S P:y S S S S S P:x P:y S P:x S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -18.745 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -7.230 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -13.915 -13.915 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 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1.00 0.00 1.00 0.67 213 206 205 212 203 209 198 262 207 73 63 72 202 199 211 75 68 200 62 70 71 74 201 69 64 76 67 210 262 77 202 78 202 C C C C C C C N C H H H C C C H H C H H H H C H H H H C N H C H C -17.410 2.00 125 A 9.84 9.79 6.22 5.58 4.82 4.11 3.64 3.60 3.50 3.49 3.31 2.79 2.74 2.69 2.52 2.22 1.94 1.90 1.80 1.58 1.50 1.49 1.39 1.38 -1.32 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 2 1 S S S S P:z S S S S S S S P:y S S P:z S S S S S S P:z P:z P:z S -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -7.230 -6.626 -13.915 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 4.695 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 235 243 237 245 264 137 155 231 242 153 129 136 264 154 234 239 159 140 128 141 160 161 241 230 239 151 C C C C N H H C C H H H N H C C H H H H H H C C C H -17.084 2.00 126 A 9.16 8.86 7.11 5.02 5.01 5.01 4.74 4.26 3.81 3.72 3.51 3.47 2.72 2.66 2.61 2.55 1.60 1.59 1.48 1.47 1.33 1.31 1.28 1.28 -1.24 1.23 1.21 1.20 1.16 -1.12 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 S S P:z S S S S S S S S S P:z S S S S S P:x S S P:x S S P:y S S S S P:y P:x P:y -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 4.695 -6.626 -6.626 -13.915 -6.626 4.695 -5.426 -5.426 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 2.00 1.00 0.00 0.67 0.67 206 212 262 199 203 205 208 211 63 54 70 72 201 62 71 88 76 68 210 79 59 207 78 77 208 80 69 201 67 212 200 208 C C N C C C C C H H H H C H H H H H C H H C H H C H H C H C C C -17.029 2.00 127 A 10.29 9.81 6.50 5.81 4.95 4.69 4.16 4.07 3.48 2.92 2.57 2.17 2.11 2.05 1.88 1.74 1.59 1.49 1.40 1.40 1.39 1.37 1.36 1.29 -1.15 1.14 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S P:z S S S S S S S S P:z S S S S S S S S P:x S S S P:z S P:x P:y S -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 4.695 -6.626 -5.426 -5.426 -18.745 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 0.67 0.67 2.00 227 219 263 228 221 229 101 220 119 100 118 223 217 96 120 123 97 117 104 125 216 121 124 102 223 105 215 215 263 C C N C C C H C H H H C C H H H H H H H C H H H C H C C N -16.956 2.00 128 A 8.12 6.63 6.23 5.90 5.24 5.06 4.22 4.07 4.05 3.58 3.29 2.59 2.45 2.16 2.14 2.12 2.11 2.08 2.05 1.68 1.64 1.62 1.57 1.48 1.27 1.26 1.22 1.20 1.18 1.05 -1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S P:y S S S S S S S S S P:x S S P:x S P:x S P:x S S S P:y S S S S S P:x S S -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -13.915 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -18.745 4.695 -6.626 -6.626 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 2.00 0.00 1.00 1.00 260 261 252 265 248 253 250 167 258 193 192 174 194 256 195 256 249 171 246 175 257 196 166 197 252 187 170 182 177 265 256 186 188 C C C N C C C H C H H H H C H C C H C H C H H H C H H H H N C H H -16.702 2.00 129 A 12.25 11.84 4.87 4.34 4.19 4.06 3.98 3.63 3.08 2.95 2.85 2.83 2.77 2.71 2.29 2.12 -1.72 1.67 1.65 1.48 1.41 1.39 1.35 1.17 1.14 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y S S P:z S P:z S P:x S S P:z S S P:x S S S S S S S -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -7.230 -6.626 -6.626 -5.426 -13.915 -7.230 -13.915 -5.426 -13.915 -6.626 4.695 -6.626 -13.915 -7.230 -6.626 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 2.00 0.67 2.00 1.00 0.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 236 244 138 156 245 139 264 157 158 240 237 264 232 232 243 131 240 159 233 264 132 160 161 231 239 153 130 C C H H C H N H H C C N C C C H C H C N H H H C C H H -16.669 2.00 130 A 16.42 15.38 7.10 5.52 5.03 4.84 4.47 4.08 4.00 2.81 2.63 2.43 2.03 1.81 -1.59 1.45 1.36 -1.18 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 S S P:z S S S S S P:z S P:y S S S P:z S S P:y P:z S -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -13.915 -5.426 -6.626 -13.915 -13.915 4.695 -6.626 -13.915 4.695 -5.426 -6.626 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 1.00 2.00 2.00 0.00 1.00 2.00 0.00 0.67 1.00 251 259 265 191 173 189 172 190 255 248 247 166 250 258 255 165 247 247 248 164 C C N H H H H H C C C H C C C H C C C H -16.548 2.00 131 A 7.42 6.65 6.15 5.66 5.46 4.36 3.51 3.44 3.13 2.54 2.36 2.31 2.29 2.09 2.05 1.92 1.77 1.75 1.72 1.63 1.58 1.54 1.44 1.41 1.37 1.34 1.30 1.29 1.24 1.23 1.22 1.22 1.13 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S S S S S S S S S S S S S P:z S P:y S S P:x S S S S S S S S S S S S P:x -7.230 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 0.67 263 220 227 228 219 226 229 218 102 216 101 103 119 121 120 94 223 100 224 118 115 216 123 215 221 95 117 92 217 124 114 125 225 116 214 N C C C C C C C H C H H H H H H C H C H H C H C C H H H C H H H C H C -16.473 2.00 132 A 12.80 12.35 9.00 4.83 4.51 4.49 4.10 3.85 3.45 3.28 3.14 3.12 2.93 2.44 1.73 1.36 1.20 -1.17 1.14 1.11 1.06 -1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 S S P:y S S S S S S P:y S S S P:x S P:y S P:x S P:x S P:y S -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -5.426 -13.915 -6.626 -13.915 -5.426 -13.915 -5.426 -6.626 4.695 -6.626 -5.426 -13.915 4.695 -6.626 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 2.00 0.67 2.00 0.67 1.00 0.00 1.00 0.67 2.00 0.00 1.00 198 213 262 73 64 74 209 65 75 202 203 56 199 209 206 207 87 209 76 210 202 202 55 C C N H H H C H H C C H C C C C H C H C C C H -16.371 2.00 133 A 8.24 7.85 6.71 6.36 6.17 3.80 3.37 2.98 2.84 2.74 2.53 2.46 2.31 2.26 2.23 2.19 1.97 1.87 1.77 1.74 1.68 1.66 1.45 1.28 1.25 1.23 1.12 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:x S S S S S S S S S S S S S P:y S S P:x P:y S S S S S S -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 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230 127 238 156 C C N C C H C H H H H C C H N H H H C C C H C H -15.904 2.00 135 A 9.16 9.16 8.74 7.81 6.87 4.60 3.49 3.44 3.33 2.78 2.77 2.75 2.60 2.39 2.25 2.20 2.03 1.94 1.77 1.62 1.57 1.37 1.21 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S S S S S S S S S S P:x S S S S P:x P:x S S S S -7.230 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -13.915 -6.626 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 1.00 265 261 258 253 250 246 195 249 187 186 196 188 197 257 177 176 170 171 249 254 169 163 254 162 N C C C C C H C H H H H H C H H H H C C H H C H -15.895 2.00 136 A 10.11 9.19 8.72 6.96 4.82 4.75 4.39 3.93 3.14 3.10 2.79 2.62 2.60 2.49 2.35 2.34 1.73 1.64 1.48 1.43 1.41 1.25 1.21 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S S S S S S S S P:x S S S S S P:x S S S S S -13.915 -7.230 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -6.626 -6.626 -13.915 -6.626 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 1.00 205 262 211 203 207 199 210 68 69 67 76 60 200 59 78 77 87 204 207 79 80 58 200 86 C N C C C C C H H H H H C H H H H C C H H H C H -15.619 2.00 137 A 10.80 6.44 6.10 4.85 4.61 4.02 3.67 3.21 3.06 2.96 2.44 2.42 2.39 2.24 2.20 2.00 1.96 1.96 1.63 1.58 1.45 1.39 1.23 1.11 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y S S S S S S P:y P:z S S S P:y S S S P:z S S P:y S -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -5.426 -6.626 -6.626 -18.745 -6.626 -6.626 -6.626 -7.230 -5.426 -6.626 -13.915 -13.915 -5.426 -13.915 -6.626 -6.626 -5.426 -13.915 -13.915 -5.426 -6.626 2.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 2.00 0.67 2.00 1.00 1.00 0.67 2.00 2.00 0.67 1.00 239 144 145 243 232 153 235 130 154 264 133 131 132 264 243 155 235 233 231 231 136 129 239 242 244 239 140 C H H C C H C H H N H H H N C H C C C C H H C C C C H -15.417 2.00 138 A 14.26 8.85 8.60 6.43 5.49 4.77 4.51 4.37 4.37 4.11 2.57 2.56 2.09 1.86 1.83 1.78 -1.30 1.27 -1.15 -1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 S S S S S S S S P:z S S P:y S P:z P:y S P:z P:y P:y P:z -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -13.915 -5.426 -5.426 -13.915 4.695 -5.426 4.695 4.695 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 2.00 0.67 0.67 2.00 0.00 0.67 0.00 0.00 225 113 112 229 221 105 125 124 221 104 123 229 226 225 225 214 221 217 225 225 C H H C C H H H C H H C C C C C C C C C -15.374 2.00 139 A 6.70 4.64 4.50 4.44 4.14 4.13 3.68 3.54 3.43 3.12 2.99 2.73 2.45 2.39 2.31 2.30 2.17 2.16 1.96 1.89 1.87 1.74 1.66 1.64 1.46 1.46 1.44 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 S P:z S S S S S S S S S P:y S S S S P:z S P:z S S S P:z S S S S -13.915 -6.626 -13.915 -5.426 -18.745 -6.626 -6.626 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -13.915 -13.915 -6.626 2.00 1.00 2.00 0.67 2.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 2.00 2.00 1.00 215 96 227 217 263 97 93 223 217 221 104 105 216 219 108 117 95 94 223 119 215 118 109 92 221 90 226 224 112 C H C C N H H C C C H H C C H H H H C H C H H H C H C C H -15.358 2.00 140 A 11.52 6.81 6.59 4.93 4.42 4.09 3.26 2.87 2.56 2.51 2.44 2.35 2.22 2.13 2.09 1.86 1.81 1.80 1.79 1.77 1.76 1.72 1.70 1.34 1.15 -1.12 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S S P:z S S S P:y S S P:y S P:z P:z P:y S S P:y S S -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -18.745 -13.915 -6.626 -13.915 -7.230 -6.626 -6.626 -6.626 -5.426 -6.626 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260 193 194 252 246 175 252 163 248 255 192 265 265 162 259 247 260 260 256 189 250 261 164 246 C H H C H H C C H C H C C H N N H C C C C C H C C H C -15.291 2.00 142 A 14.63 9.37 9.24 7.42 6.60 6.07 5.43 4.18 4.13 3.59 2.15 2.04 1.95 1.95 1.74 1.68 1.41 1.22 -1.22 1.21 1.20 -1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 S S S S S S S S S P:z S P:y P:y P:x P:x S S P:y P:y P:y P:x P:x -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -13.915 -13.915 -5.426 4.695 -5.426 -5.426 4.695 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.00 0.67 0.67 0.00 241 148 149 237 141 140 245 161 160 237 159 245 241 241 245 230 242 237 241 233 237 241 C H H C H H C H H C H C C C C C C C C C C C -15.008 2.00 143 A 5.89 5.67 5.27 4.96 4.81 4.67 4.59 4.49 3.65 3.43 2.93 2.53 2.48 2.19 2.13 2.09 2.07 1.99 1.85 1.83 1.81 1.47 1.46 1.43 1.35 -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 2 1 1 S S S S S S S S P:x P:x S S S S S S S S S P:z P:z P:x S P:z S P:x P:y S -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -13.915 -5.426 -5.426 -13.915 -18.745 -6.626 -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -5.426 -5.426 -5.426 -13.915 -5.426 -6.626 4.695 -5.426 -6.626 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 0.67 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 0.67 0.67 0.67 2.00 0.67 1.00 0.00 0.67 1.00 136 235 128 129 145 239 137 231 231 235 230 264 154 243 133 242 233 132 144 243 231 239 238 233 126 235 235 155 H C H H H C H C C C C N H C H C C H H C C C C C H C C H -15.001 2.00 144 A 5.19 4.94 4.24 4.16 3.89 3.85 3.51 3.39 3.23 3.21 2.83 2.80 2.73 2.58 2.50 2.49 2.39 2.29 2.23 2.05 1.93 1.81 1.69 1.61 1.59 1.47 1.34 1.32 1.32 1.28 1.25 1.23 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 P:x S S S S S P:z P:x P:z S S P:z S P:z S P:z S S P:y -13.915 -6.626 -6.626 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 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0.00 2.00 2.00 222 107 106 218 226 99 98 114 222 116 218 214 115 91 218 226 222 218 224 228 C H H C C H H H C H C C H H C C C C C C -14.768 2.00 146 A 5.28 4.39 4.15 4.03 3.98 3.39 3.07 2.69 2.60 2.58 2.54 2.46 2.46 2.44 2.27 2.20 2.09 1.78 1.60 1.59 1.59 1.42 1.42 1.42 1.39 1.35 1.31 1.31 1.24 1.21 1.21 1.20 1.17 1.16 1.16 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 P:z S S S P:z P:x S S P:x S S P:x S S S S S S S S S S -6.626 -6.626 -13.915 -13.915 -13.915 -6.626 -13.915 -13.915 -6.626 -13.915 -6.626 -13.915 -13.915 -18.745 -13.915 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -13.915 -5.426 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 1.00 1.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 2.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 88 62 212 207 204 84 201 208 54 205 63 200 203 262 202 86 208 89 66 71 212 212 77 78 201 85 206 208 67 83 210 68 76 69 87 61 82 213 H H C C C H C C H C H C C N C H C H H H C C H H C H C C H H C H H H H H H C -14.569 2.00 147 A 7.97 5.67 5.41 4.83 4.78 4.53 4.10 3.88 3.16 3.02 2.81 2.68 2.59 2.39 2.22 2.21 2.18 1.99 1.97 1.78 1.63 1.28 1.26 1.26 1.21 1.20 1.20 1.18 1.18 1.13 -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 2 S S S S S S P:x S S S S S S S P:z P:x S P:z S P:z S S S S P:x P:z P:y S S P:z P:z -13.915 -13.915 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -7.230 -5.426 -13.915 -6.626 -5.426 4.695 2.00 2.00 1.00 1.00 1.00 2.00 0.67 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 2.00 1.00 0.67 0.00 238 240 143 142 134 234 234 135 242 146 244 147 127 152 238 230 150 230 158 242 157 156 151 139 236 264 236 230 126 244 238 C C H H H C C H C H C H H H C C H C H C H H H H C N C C H C C -14.562 2.00 148 A 9.83 6.90 6.87 6.46 6.34 6.27 5.10 4.12 2.83 2.60 2.59 2.46 2.43 2.36 2.27 2.09 1.82 -1.62 -1.55 1.53 1.46 1.34 1.27 1.18 1.17 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 S S S S S S P:z P:z S P:z S S S S S S S P:z P:z S P:z P:y P:z S S P:x S -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -13.915 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -13.915 4.695 4.695 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -13.915 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.00 0.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 2.00 204 199 89 80 79 66 199 210 203 204 57 58 78 77 54 210 208 199 204 63 203 199 208 62 76 203 212 C C H H H H C C C C H H H H H C C C C H C C C H H C C -14.506 2.00 149 A 15.10 9.11 7.39 6.30 4.49 4.45 4.42 4.40 4.36 4.05 2.83 2.64 2.44 2.35 1.91 1.48 1.30 1.22 1.19 1.12 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 S S S S S S S S S P:y S S P:x P:z S S S P:y P:y S P:z S -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -13.915 -6.626 -5.426 -5.426 -13.915 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 0.67 0.67 2.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 254 178 179 258 250 171 186 188 170 250 257 187 258 250 261 185 184 254 246 196 254 197 C H H C C H H H H C C H C C C H H C C H C H -14.499 2.00 150 A 10.02 8.09 6.83 5.75 5.19 5.04 4.82 4.09 3.84 3.83 2.93 2.77 2.71 1.88 1.65 1.60 1.48 1.47 1.45 1.34 1.07 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 S S S S S S S S P:x P:y S S S S S P:z S P:y P:x S P:x S P:z -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -13.915 -5.426 -13.915 -5.426 -5.426 -13.915 -5.426 -13.915 -5.426 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 223 109 227 100 108 118 219 92 215 219 119 101 117 90 214 227 215 223 219 224 223 228 214 C H C H H H C H C C H H H H C C C C C C C C C -14.454 2.00 151 A 8.88 6.11 5.88 4.89 4.46 4.38 4.28 3.50 3.32 3.31 2.99 2.68 2.54 2.50 2.45 2.39 2.32 1.96 1.87 1.74 1.70 1.69 1.62 1.54 1.52 1.35 1.27 -1.23 1.15 1.12 -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 2 1 1 2 S S S S S S S S S S P:y S P:y S S S P:y S S P:y S P:x S P:x P:y S P:z P:y S S P:y -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -5.426 -6.626 -13.915 -6.626 -5.426 -6.626 -13.915 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 4.695 -13.915 -6.626 4.695 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 1.00 2.00 1.00 0.67 1.00 2.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.00 2.00 1.00 0.00 200 202 82 81 211 59 60 61 85 205 207 87 211 69 213 67 200 75 198 198 65 209 74 211 205 68 211 200 204 73 211 C C H H C H H H H C C H C H C H C H C C H C H C C H C C C H C -14.353 2.00 152 A 12.61 8.30 7.32 5.75 5.36 5.18 5.04 4.88 3.92 3.53 3.49 2.34 2.17 2.10 -1.95 1.86 -1.76 1.61 1.37 1.24 1.21 1.18 1.15 1.10 1.03 1.03 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 S S S S S S P:z S S S P:z P:z S S P:z P:z P:z S S S S S S S P:x S -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 4.695 -5.426 4.695 -13.915 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 -5.426 -6.626 2.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.00 0.67 0.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 257 185 184 253 261 177 253 176 196 197 257 249 195 170 257 261 253 250 169 246 162 254 171 178 261 164 C H H C C H C H H H C C H H C C C C H C H C H H C H -14.349 2.00 153 A 10.19 5.88 5.51 5.21 4.16 4.03 3.88 3.52 3.50 3.33 3.32 2.65 2.55 2.53 2.22 2.14 2.12 1.80 1.78 1.78 1.72 1.52 1.36 1.29 1.27 1.13 1.11 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 S S S S S P:y S S S S P:y P:z S S S S S S P:z P:x P:y P:x P:y S P:x -13.915 -6.626 -13.915 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -13.915 -7.230 -5.426 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 2.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 240 147 238 146 244 139 236 142 158 236 143 134 157 234 264 244 242 138 130 156 152 150 242 232 240 234 232 135 236 C H C H C H C H H C H H H C N C C H H H H H C C C C C H C -14.309 2.00 154 A 10.91 7.57 6.59 6.08 4.31 4.27 3.98 3.58 3.33 2.96 2.25 2.24 2.02 2.01 1.97 1.82 1.65 1.48 1.35 1.33 1.25 1.23 1.17 1.16 1.11 1.07 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:y S S S S S P:y P:x S S P:x S P:z P:z P:z S S P:x S S P:y S S S P:y -13.915 -6.626 -13.915 -6.626 -7.230 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -13.915 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -13.915 -5.426 -6.626 -13.915 -6.626 -5.426 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 2.00 0.67 1.00 2.00 1.00 0.67 224 111 228 110 263 220 121 122 103 120 220 216 215 94 220 93 215 224 228 102 92 224 106 222 216 90 218 97 214 C H C H N C H H H H C C C H C H C C C H H C H C C H C H C -14.187 2.00 155 A 7.19 5.20 5.18 4.76 3.92 3.73 3.39 3.36 3.34 3.32 2.41 2.35 1.96 1.92 1.85 1.83 1.71 1.65 1.63 1.55 1.53 1.51 1.41 1.40 1.31 1.25 1.25 1.24 1.21 1.14 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S P:y P:z S S P:z S P:y S P:x P:z S P:z S S S P:y S P:z P:z P:y -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -7.230 -13.915 -5.426 -5.426 -6.626 -7.230 -6.626 -13.915 -6.626 -5.426 -13.915 -5.426 -5.426 -5.426 2.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 2.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.67 2.00 0.67 0.67 0.67 202 61 200 198 65 85 59 211 82 81 75 213 55 198 208 64 74 207 60 262 205 209 213 69 262 86 204 67 200 208 211 198 205 C H C C H H H C H H H C H C C H H C H N C C C H N H C H C C C C C -14.184 2.00 156 A 8.74 6.86 6.76 6.60 5.90 5.17 4.08 3.95 3.79 3.55 3.51 3.12 2.65 2.31 2.31 2.02 1.85 1.75 1.68 1.67 1.67 1.67 1.45 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:y S S P:z S S S S S S P:x P:z S S P:z P:z S P:x S S -13.915 -6.626 -13.915 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -13.915 -6.626 -6.626 -13.915 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -13.915 -13.915 2.00 1.00 2.00 1.00 0.67 1.00 1.00 0.67 1.00 2.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 2.00 2.00 255 181 251 172 247 164 173 251 180 259 190 165 247 162 259 246 189 191 249 247 169 255 246 253 C H C H C H H C H C H H C H C C H H C C H C C C -13.872 2.00 157 A 11.13 7.67 5.88 5.59 4.95 4.50 4.37 3.86 3.82 3.70 3.18 3.12 2.88 2.47 2.22 1.82 1.52 1.47 1.43 1.37 1.37 1.24 1.20 1.13 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S P:y P:x P:x P:z S P:y P:z P:y S S S P:y P:z P:y S P:y S S P:x P:y P:z S -7.230 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -7.230 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -7.230 -5.426 -5.426 -13.915 -5.426 -6.626 -13.915 -5.426 -5.426 -5.426 -6.626 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 1.00 2.00 0.67 0.67 0.67 1.00 263 96 216 95 217 221 217 263 90 214 217 215 104 92 102 263 220 216 216 220 108 223 225 223 221 97 N H C H C C C N H C C C H H H N C C C C H C C C C H -13.784 2.00 158 A 10.31 6.79 5.64 5.62 5.45 5.07 4.62 4.37 4.32 3.57 3.42 3.28 2.50 2.25 2.11 2.05 1.87 1.75 1.67 1.59 1.33 1.31 1.20 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S P:z P:z P:y P:x P:x S P:y P:x P:z S S P:x S P:z P:y P:x P:x S S S -7.230 -6.626 -5.426 -6.626 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 -13.915 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 2.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 264 132 231 131 264 232 233 237 233 128 230 264 236 140 232 232 126 233 239 235 231 144 138 127 N H C H N C C C C H C N C H C C H C C C C H H H -13.619 2.00 159 A 9.79 9.72 7.41 6.75 5.92 5.76 5.31 4.14 3.36 2.69 2.67 2.52 2.44 2.32 1.71 1.62 1.55 1.52 1.36 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:y P:x P:y P:z P:x S S P:z S S P:y S P:z S P:y S P:x S -7.230 -7.230 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -13.915 -5.426 -6.626 -5.426 -13.915 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 2.00 0.67 1.00 0.67 2.00 265 265 167 248 252 249 247 248 168 174 246 162 164 253 176 248 255 256 180 256 248 N N H C C C C C H H C H H C H C C C H C C -13.433 2.00 160 A 10.29 7.82 7.48 6.67 6.46 6.25 5.09 3.99 3.32 2.51 2.20 2.11 1.86 1.70 1.69 1.51 1.51 1.50 1.42 1.41 1.24 1.19 1.17 1.16 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:z P:y P:x S P:y S P:z S P:z S P:x P:x S P:x P:y S P:y P:y P:z S P:y S S S P:x -7.230 -5.426 -7.230 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -13.915 -5.426 -7.230 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -13.915 -6.626 -5.426 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 2.00 1.00 0.67 262 210 262 56 209 57 208 88 207 86 198 208 209 199 262 64 201 207 209 83 198 79 210 87 202 N C N H C H C H C H C C C C N H C C C H C H C H C -13.430 2.00 161 A 11.31 8.70 6.18 5.06 4.19 3.75 3.73 3.26 2.82 2.73 2.43 2.32 2.30 1.99 1.86 1.84 1.40 1.36 1.31 1.28 1.16 1.15 1.13 1.07 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 P:z P:z P:z S P:z S S P:y P:y S P:y P:y S S P:x S S S P:y P:y S S S S P:x P:x -5.426 -7.230 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -7.230 -5.426 -6.626 -6.626 -5.426 -6.626 -13.915 -6.626 -5.426 -5.426 -6.626 -6.626 -13.915 -6.626 -5.426 -5.426 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 2.00 1.00 0.67 0.67 1.00 1.00 2.00 1.00 0.67 0.67 231 264 235 129 233 133 128 237 233 136 264 231 141 137 235 130 232 148 236 232 138 139 238 143 239 230 C N C H C H H C C H N C H H C H C H C C H H C H C C -13.372 2.00 162 A 7.65 7.44 5.79 5.21 5.03 3.63 3.50 3.16 2.92 2.77 2.66 2.44 2.23 2.06 1.95 1.94 1.91 1.90 1.89 1.48 1.44 1.40 1.40 1.38 1.12 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:z P:x P:y S P:z P:y P:y P:x P:y S S S S P:x S P:z S S S P:x P:x P:z P:x S P:y -7.230 -7.230 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -13.915 -6.626 -6.626 -5.426 -7.230 -5.426 -5.426 -6.626 -5.426 1.00 1.00 1.00 0.67 0.67 0.67 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 2.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 263 263 97 217 217 215 94 215 221 216 219 220 105 100 102 93 215 92 214 216 112 103 221 263 219 216 99 225 N N H C C C H C C C C C H H H H C H C C H H C N C C H C -13.103 2.00 163 A 8.79 7.13 6.20 6.12 5.34 4.66 4.56 2.87 2.57 2.54 2.47 1.75 1.72 1.68 1.65 1.65 1.64 1.62 1.60 1.57 1.38 1.26 1.19 1.16 1.08 1.04 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:y P:y P:x P:z S S S S S P:x P:z P:z S P:x P:y S P:x S P:z S S P:z P:z P:x P:y S -5.426 -6.626 -5.426 -7.230 -5.426 -7.230 -5.426 -6.626 -6.626 -6.626 -6.626 -13.915 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 208 54 212 262 208 262 210 58 63 88 62 209 198 212 199 65 210 209 55 201 80 207 64 89 206 208 207 212 79 C H C N C N C H H H H C C C C H C C H C H C H H C C C C H -13.097 2.00 164 A 16.67 9.41 4.62 3.80 3.45 3.34 3.32 2.88 2.76 2.56 2.54 2.45 2.26 2.01 1.97 1.61 1.38 1.37 1.31 1.23 1.22 1.18 1.08 1.06 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z P:z P:z S S S P:x S P:y P:x S P:z S S S P:y P:x P:x S S P:z P:y P:y -7.230 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -13.915 -5.426 -13.915 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -13.915 -5.426 -5.426 -7.230 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 2.00 0.67 2.00 1.00 1.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 1.00 265 247 165 252 249 248 169 166 175 249 164 248 251 249 256 257 168 183 246 256 248 172 254 253 252 265 N C H C C C H H H C H C C C C C H H C C C H C C C N -12.942 2.00 165 A 12.26 8.88 7.33 6.22 5.25 3.82 3.20 2.61 2.39 1.97 1.90 1.89 1.89 1.72 1.64 1.61 1.60 1.51 1.45 1.34 1.23 1.15 1.10 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 2 P:x P:x S P:z P:y P:y P:x P:z P:x S P:y P:y P:z S S S P:y P:z P:x S S S S S P:x -5.426 -7.230 -6.626 -7.230 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -13.915 -6.626 -6.626 -5.426 -5.426 -5.426 -13.915 -6.626 -6.626 -6.626 -13.915 4.695 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 1.00 1.00 0.67 0.67 0.67 2.00 1.00 1.00 1.00 2.00 0.00 214 263 91 263 263 221 217 218 219 99 215 218 219 214 105 93 216 215 223 220 100 111 103 215 214 C N H N N C C C C H C C C C H H C C C C H H H C C -12.871 2.00 166 A 16.60 6.88 4.47 4.28 3.85 3.74 3.63 3.19 2.75 2.64 2.49 2.36 1.80 1.77 1.74 1.60 1.35 1.35 1.32 1.16 1.13 1.11 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 S P:y P:x P:y S P:y P:x P:y S P:x S S S P:y S S P:z P:z -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -13.915 -5.426 -5.426 -7.230 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 264 230 235 234 127 237 239 232 230 231 233 264 126 231 141 136 134 241 130 137 231 233 N C C C H C C C C C C N H C H H H C H H C C -12.660 2.00 167 A 6.80 6.30 5.04 4.81 4.24 3.51 3.31 3.20 2.82 2.61 2.57 2.41 2.25 2.06 2.05 1.98 1.88 1.84 1.82 1.76 1.73 1.70 1.66 1.49 1.42 1.30 1.17 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y S P:x S S S S P:x P:z P:y S P:y P:y S S S P:y P:z P:z S S P:x P:x P:y P:x P:y -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 -6.626 -6.626 -6.626 -6.626 -5.426 -7.230 -5.426 -6.626 -5.426 -7.230 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 221 214 225 216 94 263 90 104 103 112 216 263 220 105 218 263 98 101 113 217 218 220 96 91 215 217 225 229 222 C C C C H N H H H H C N C H C N H H H C C C H H C C C C C -12.659 2.00 168 A 12.47 8.04 5.22 4.92 4.45 4.19 3.67 3.14 2.60 2.60 2.44 2.10 1.98 1.98 1.77 1.70 1.55 1.54 1.50 1.40 1.32 1.22 1.19 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:z P:y P:z S S P:x P:y P:x P:z P:x S S S P:y P:z S S P:y S S P:y P:x S -7.230 -5.426 -5.426 -7.230 -6.626 -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -13.915 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 4.695 -13.915 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 2.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.00 2.00 265 248 246 265 166 163 246 251 265 252 250 246 172 174 250 247 173 171 256 162 165 255 246 247 N C C N H H C C N C C C H H C C H H C H H C C C -12.612 2.00 169 A 5.93 4.76 4.42 4.21 4.13 3.73 3.64 3.61 3.17 2.90 2.85 2.85 2.70 2.63 2.43 2.28 2.24 2.20 2.14 2.05 2.04 2.03 1.89 1.88 1.84 1.76 1.36 1.24 1.23 1.23 1.08 1.07 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:x S P:y P:x P:y P:y P:y P:z S S S P:x S S S P:x P:y P:y P:y P:x P:x P:x S P:y S P:z P:z P:y P:y S S S S P:y -5.426 -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -7.230 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -13.915 -6.626 -5.426 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 1.00 0.67 237 139 236 241 264 232 230 264 140 137 130 233 127 132 141 232 234 237 240 230 231 236 149 241 148 235 233 245 235 134 147 232 161 233 C H C C N C C N H H H C H H H C C C C C C C H C H C C C C H H C H C -12.573 2.00 170 A 8.56 7.28 7.05 4.95 3.70 2.90 2.88 2.42 2.40 2.36 2.30 2.25 2.20 2.14 2.07 1.99 1.94 1.93 1.92 1.71 1.64 1.51 1.49 1.44 1.38 1.29 1.28 1.19 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 2 1 1 1 P:x P:x P:z P:y P:y S P:x P:x P:z P:y P:x S S P:y P:y P:y P:z S P:z S S S S P:z P:x P:z P:x P:x S P:x -7.230 -5.426 -7.230 -7.230 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -13.915 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 4.695 -5.426 -6.626 -5.426 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.00 0.67 1.00 0.67 262 207 262 262 212 87 201 210 209 211 212 62 207 208 209 201 208 86 211 59 55 84 80 199 208 207 207 206 83 199 N C N N C H C C C C C H C C C C C H C H H H H C C C C C H C -12.485 2.00 171 A 8.53 5.65 4.90 4.41 4.40 3.95 3.64 3.40 3.07 3.05 2.87 2.68 2.34 2.29 2.24 2.12 2.12 1.97 1.93 1.74 1.69 1.55 1.51 1.49 1.45 1.35 1.33 1.30 1.27 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 P:z P:x P:z S P:z S P:x P:y S P:y P:z P:y S P:z P:x S S P:z S P:y S S P:y S S P:x P:y S S P:z -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -7.230 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 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 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 252 247 256 175 246 171 248 250 174 246 250 249 167 248 251 164 183 265 163 252 170 169 253 162 177 260 254 192 173 253 C C C H C H C C H C C C H C C H H N H C H H C H H C C H H C -12.356 2.00 172 A 11.00 9.82 8.72 6.66 6.36 5.75 4.47 4.46 3.85 3.55 2.38 1.61 1.30 1.28 1.28 1.27 1.17 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x S P:z S P:y P:y P:z P:x P:x S S S S P:z -9.204 -9.204 -9.204 -9.204 3.796 -9.204 -10.970 -9.204 -9.204 -9.204 -9.204 -9.204 -24.141 -24.141 -24.141 -24.141 -9.204 1.33 1.33 1.33 1.33 0.00 1.33 2.00 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 14 16 15 17 1 15 1 17 16 17 14 16 14 16 17 15 14 O O O O Si O Si O O O O O O O O O O -12.254 2.00 173 A 7.11 5.38 5.32 4.49 4.16 3.74 3.71 3.58 3.45 2.83 2.75 2.71 2.66 2.64 2.38 2.20 2.09 1.94 1.73 1.69 1.67 1.53 1.47 1.47 1.41 1.33 1.20 1.17 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 1 P:z S P:y P:y P:x S P:z P:y S S P:y S P:x P:z P:x S P:x P:y P:z P:y P:x P:x S S S P:z P:z S S P:x -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -7.230 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 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 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 198 65 210 262 209 63 209 207 87 57 199 55 212 202 262 79 208 212 211 211 199 207 80 61 59 207 200 60 62 204 C H C N C H C C H H C H C C N H C C C C C C H H H C C H H C -12.232 2.00 174 A 10.25 6.03 5.60 3.94 3.85 3.76 3.18 3.12 2.95 2.88 2.69 2.67 2.58 2.46 2.39 2.35 2.23 2.19 2.12 2.00 1.87 1.85 1.85 1.61 1.60 1.47 1.43 1.43 1.33 1.29 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 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z S S P:x P:x S S S S S P:x S P:z P:x P:y P:x P:x S P:z S S P:x P:x P:y S P:y P:y S -5.426 -5.426 -5.426 -7.230 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -7.230 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 235 241 237 264 231 137 136 239 241 149 129 148 141 145 245 155 233 230 243 243 264 160 239 133 127 237 235 239 140 234 245 134 C C C N C H H C C H H H H H C H C C C C N H C H H C C C H C C H -12.174 2.00 175 A 6.98 6.57 5.17 4.08 4.01 3.85 3.80 3.49 3.26 3.19 3.17 3.00 2.76 2.75 2.60 2.52 2.52 2.45 2.45 2.32 2.26 1.83 1.74 1.52 1.39 1.36 1.33 1.29 1.22 1.22 1.20 1.20 1 1 1 1 1 1 1 1 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 S P:y P:x S P:y P:z P:y S S P:x S P:x S S P:z P:x S P:x S S S P:z P:y S P:y P:z S S P:z -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -7.230 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -7.230 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 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 1.00 1.00 0.67 218 225 222 113 225 229 99 221 216 214 98 106 214 112 263 91 95 215 218 105 221 125 124 107 220 263 90 216 219 93 104 222 C C C H C C H C C C H H C H N H H C C H C H H H C N H C C H H C -11.899 2.00 176 A 7.17 7.13 5.09 4.75 4.34 4.01 3.95 3.77 3.58 3.06 2.83 2.19 1.88 1.83 1.83 1.79 1.54 1.53 1.53 1.52 1.52 1.42 1.41 1.24 1.22 1.20 1.18 1.09 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x S P:y P:y P:z S P:x S P:x S S S P:z P:z S S P:z S S P:x P:z S S P:y P:x P:x P:x -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -7.230 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -7.230 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 239 234 232 243 135 230 238 236 145 241 131 237 143 154 138 264 235 134 144 233 153 126 264 230 148 142 245 238 240 234 C C C C H C C C H C H C H H H N C H H C H H N C H H C C C C -11.870 2.00 177 A 5.45 5.18 5.06 4.93 4.55 4.13 3.59 3.19 3.02 2.99 2.69 2.48 2.15 2.11 2.07 1.99 1.90 1.85 1.78 1.78 1.78 1.71 1.47 1.36 1.30 1.19 1.18 1.07 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 1 1 1 1 1 1 S P:z P:z P:x P:z S P:z P:x P:y P:y P:z S P:x S P:y P:z P:y S P:y P:y S P:z S P:x P:x S P:x P:z S P:x S -6.626 -5.426 -7.230 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 174 250 265 252 252 170 254 249 253 260 247 192 265 176 250 248 249 168 257 246 178 256 171 251 256 165 260 258 173 246 166 H C N C C H C C C C C H N H C C C H C C H C H C C H C C H C H -11.863 2.00 178 A 10.71 10.33 5.58 4.22 3.48 3.05 2.74 2.67 2.50 2.28 2.27 2.25 2.15 1.84 1.72 1.69 1.60 1.45 1.36 1.36 1.35 1.32 1.28 1.15 1.12 1.12 1.12 1.10 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S P:z P:x P:z S P:z P:x P:x P:z P:x P:y P:z P:y P:z S S P:y P:y S S P:z S P:z P:y P:x S -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -7.230 -5.426 -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 220 216 102 95 94 224 217 215 103 263 225 221 214 263 228 229 221 225 110 112 217 229 123 121 218 91 219 216 219 98 C C H H H C C C H N C C C N C C C C H H C C H H C H C C C H -11.800 2.00 179 A 7.22 4.84 3.50 3.40 3.07 2.76 2.73 2.71 2.63 2.41 2.32 2.27 2.21 2.09 1.92 1.81 1.67 1.64 1.55 1.54 1.49 1.48 1.41 1.32 1.31 1.29 1.19 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 P:x P:x P:z S P:z P:z P:y P:x S P:y P:z S S S P:x S P:z P:z S P:z P:x S P:y S P:y S S P:y S -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -7.230 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 201 212 206 84 199 212 199 210 80 204 236 58 63 72 206 138 210 204 62 232 262 54 208 71 232 66 89 236 79 C C C H C C C C H C C H H H C H C C H C N H C H C H H C H -11.798 2.00 180 A 6.63 5.21 4.31 3.97 3.20 3.07 2.82 2.54 2.45 2.23 2.13 1.96 1.84 1.72 1.62 1.62 1.62 1.53 1.52 1.47 1.41 1.17 1.16 1.15 1.11 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 P:z S P:z P:y P:y P:y S P:y P:x P:y S P:x S S S P:x S P:y P:x P:x S P:z P:z S P:y S P:z -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 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 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 236 138 232 232 236 234 130 238 201 230 139 239 131 134 153 212 144 239 243 241 127 244 206 84 240 156 199 C H C C C C H C C C H C H H H C H C C C H C C H C H C -11.765 2.00 181 A 6.38 5.18 4.22 4.19 3.91 3.50 3.46 3.40 3.20 3.16 3.15 2.82 2.79 2.75 2.32 2.01 1.81 1.75 1.68 1.64 1.62 1.43 1.42 1.38 1.36 1.32 1.31 1.31 1.30 1.22 1.22 1.21 1.19 1.18 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:z P:y P:y S P:y S P:x S S S S S P:y P:z S P:y S P:x S S P:x S P:y P:z S P:z S P:z P:y S S P:z -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 253 250 249 257 254 256 250 182 260 170 256 177 171 193 176 178 254 246 168 246 184 260 185 179 252 163 248 256 194 258 183 260 261 162 169 253 C C C C C C C H C H C H H H H H C C H C H C H H C H C C H C H C C H H C -11.705 2.00 182 A 8.39 7.73 5.88 4.45 4.04 3.55 3.53 3.24 3.20 2.51 2.41 2.25 2.01 1.84 1.82 1.72 1.70 1.50 1.46 1.46 1.41 1.34 1.33 1.29 1.25 1.23 1.22 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 1 1 1 1 P:x P:x P:y S P:y S P:z P:y P:y S S S S S P:x P:z P:x S P:z S S S P:z S P:x P:x P:y P:y P:y S -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 219 223 215 100 218 101 219 222 263 107 108 109 92 93 222 227 216 99 214 113 90 117 215 106 227 229 225 226 220 123 C C C H C H C C N H H H H H C C C H C H H H C H C C C C C H -11.674 2.00 183 A 7.86 6.64 5.75 5.57 4.41 3.55 2.97 2.94 2.91 2.85 2.74 2.41 2.41 2.33 2.03 1.93 1.81 1.78 1.70 1.61 1.54 1.49 1.15 1.14 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:z P:z P:y S S P:z S S P:y P:y S P:y P:z P:x P:y S P:y S S S P:y P:y P:y P:z S -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 211 200 211 60 59 207 81 87 207 200 82 262 205 201 209 86 206 70 83 69 201 204 199 208 80 C C C H H C H H C C H N C C C H C H H H C C C C H -11.652 2.00 184 A 5.32 4.54 4.09 3.85 3.49 3.36 3.13 2.42 2.00 1.94 1.87 1.86 1.69 1.58 1.58 1.49 1.46 1.19 1.17 1.16 1.16 1.14 1.14 1.13 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y D:xz P:z P:x D:xz P:x D:x2-y2 D:xz P:z P:z D:xy P:x D:yz P:y D:yz P:x D:xz D:xy D:xy P:x D:z2 P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 25 19 26 35 33 4 40 26 2 40 11 8 24 25 13 19 6 21 11 33 6 9 2 27 8 31 35 O O O O O W O O W O W W O O W O W O W O W W W O W O O -11.637 2.00 185 A 6.10 6.05 5.87 5.54 5.23 3.89 3.58 3.55 3.13 2.96 2.67 2.61 2.36 2.24 2.22 2.19 2.03 1.99 1.98 1.90 1.71 1.58 1.52 1.46 1.31 1.28 1.12 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 S P:y P:y P:z P:x S P:y S S P:z P:x P:x P:x P:y S S S P:y P:z S P:y P:y P:z P:z P:x P:x S S -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 144 239 243 235 239 155 233 128 137 245 243 231 233 238 153 134 159 234 237 133 237 264 243 234 235 237 132 154 H C C C C H C H H C C C C C H H H C C H C N C C C C H H -11.593 2.00 186 A 4.83 4.57 3.86 3.45 3.35 3.23 3.10 2.47 2.43 2.40 2.25 2.24 1.98 1.86 1.79 1.69 1.57 1.47 1.39 1.32 1.30 1.25 1.22 1.22 1.10 1.07 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 P:z P:y P:z P:x P:y P:y P:y P:z P:y P:x P:z P:y P:z D:yz D:xy P:z P:x D:xy P:x D:yz D:z2 P:y P:y P:x P:x D:xy P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 24 21 34 27 31 25 19 26 35 41 40 33 27 12 9 41 26 7 21 10 10 24 27 40 31 4 41 19 O O O O O O O O O O O O O W W O O W O W W O O O O W O O -11.568 2.00 187 A 4.28 4.18 3.45 3.28 2.96 2.89 2.80 2.39 2.29 2.21 2.20 2.07 2.00 1.97 1.89 1.82 1.62 1.43 1.42 1.36 1.32 1.22 1.21 1.19 1.17 1.15 1.13 1.11 1.07 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 P:x P:y P:x P:y P:x P:z P:z P:x P:x D:yz P:y P:z P:x P:x P:y P:z P:z D:yz P:z P:x P:z P:z P:x P:z P:z D:xz D:xz D:x2-y2 D:xz P:x P:y D:z2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 20 23 30 37 29 22 24 32 39 3 31 28 18 27 21 29 34 5 36 41 38 27 28 39 23 6 12 5 4 38 20 3 O O O O O O O O O W O O O O O O O W O O O O O O O W W W W O O W -11.556 2.00 188 A 5.83 5.57 5.19 4.40 4.09 4.09 3.71 3.49 3.00 2.78 2.68 2.44 2.24 2.11 1.55 1.54 1.41 1.39 1.36 1.27 1.24 1.20 1.14 1.10 1.08 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:z P:z P:y P:z P:y P:x P:x P:x P:x P:x P:z D:xz P:z P:y P:y D:xz P:y D:xy D:xy P:z D:xz D:xz D:xy -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 18 22 20 32 28 36 23 38 37 30 28 29 39 38 39 13 29 18 22 7 20 9 3 37 6 11 10 O O O O O O O O O O O O O O O W O O O W O W W O W W W -11.518 2.00 189 A 7.28 5.77 4.08 3.63 3.41 3.28 3.21 3.16 3.13 2.89 2.87 2.86 2.84 2.59 2.50 2.30 2.07 2.03 1.91 1.88 1.71 1.69 1.69 1.61 1.42 1.42 1.41 1.41 1.35 1.25 1.15 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:y P:z P:x S S P:z S S S P:x S P:x P:y S S S P:x P:y P:z P:z P:x S P:y P:z S P:z S P:z P:x P:y P:x P:z -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 -7.230 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 4.695 -5.426 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 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 0.67 0.67 0.00 0.67 253 257 256 256 185 177 260 182 183 194 260 166 248 249 165 176 193 247 261 248 257 251 184 265 265 167 251 169 253 255 247 248 247 C C C C H H C H H H C H C C H H H C C C C C H N N H C H C C C C C -11.469 2.00 190 A 8.62 8.14 6.86 5.34 4.49 4.12 3.14 2.97 2.84 2.75 2.34 2.16 2.16 2.10 2.09 2.07 2.00 1.95 1.77 1.74 1.61 1.54 1.45 1.45 1.39 1.30 1.18 1.16 1.13 1.08 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:y P:x P:y S S P:y P:y P:x P:x P:y P:y P:y S P:x P:y P:z S S S P:y S S P:x P:y S S P:z P:z -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -7.230 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 209 198 64 56 213 198 204 55 73 199 209 199 204 198 201 203 89 202 210 202 66 65 79 262 83 78 209 206 80 57 206 212 C C H H C C C H H C C C C C C C H C C C H H H N H H C C H H C C -11.445 2.00 191 A 10.19 8.50 8.45 6.69 5.19 5.08 3.90 3.63 3.31 3.31 3.03 2.77 2.27 2.16 2.15 1.63 1.52 1.44 1.36 1.33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:z S P:y P:y S S P:z P:x P:y P:z S S S P:z P:y P:x -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -7.230 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 229 225 219 123 217 101 221 217 97 96 221 221 223 263 112 119 124 220 227 217 C C C H C H C C H H C C C N H H H C C C -11.339 2.00 192 A 11.05 6.72 5.26 4.51 4.45 3.77 3.62 3.49 3.31 3.10 3.09 2.82 2.73 2.60 2.50 2.29 2.04 1.70 1.60 1.39 1.39 1.21 1.09 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 S S P:z P:x P:y S P:z P:z S P:y P:z P:x P:x S S S P:x P:x P:z P:z P:x S P:y -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 201 83 88 206 206 212 72 211 200 70 206 262 208 199 63 59 71 201 207 210 212 210 81 203 C H H C C C H C C H C N C C H H H C C C C C H C -11.305 2.00 193 A 10.64 7.76 7.40 5.53 4.11 3.81 3.66 3.15 2.77 2.70 2.63 2.40 2.27 2.27 1.80 1.78 1.69 1.63 1.60 1.54 1.36 1.32 1.32 1.25 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:z P:x P:y P:y P:x S S S S P:y P:x S P:x P:y S S P:y P:y P:y P:x P:x P:y -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -7.230 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -7.230 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 245 159 237 241 243 241 233 239 128 149 154 161 234 264 133 230 238 143 145 245 232 231 238 231 264 C H C C C C C C H H H H C N H C C H H C C C C C N -11.269 2.00 194 A 8.42 4.82 4.47 3.87 3.75 3.45 2.92 2.73 2.71 2.69 2.68 2.62 2.38 2.36 2.33 2.26 2.23 2.13 2.07 2.04 1.96 1.81 1.43 1.39 1.38 1.31 1.27 1.17 1.15 1.11 1.10 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 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y S S P:z S P:x S S S P:z S P:x S S P:y S S P:z S P:z P:z P:y P:x S P:y P:y P:y S S -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 251 247 265 255 255 259 193 172 260 165 260 194 181 166 256 173 256 182 189 254 180 183 246 164 248 259 260 249 179 256 258 246 162 169 C C N C C C H H C H C H H H C H C H H C H H C H C C C C H C C C H H -11.203 2.00 195 A 5.42 5.15 4.34 4.27 4.25 4.17 3.47 3.33 3.32 2.59 2.47 2.37 1.95 1.90 1.90 1.82 1.66 1.65 1.58 1.57 1.55 1.53 1.46 1.45 1.41 1.39 1.33 1.32 1.31 1.27 1.14 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 P:x S P:x P:x S P:z S P:y P:x S S P:x P:z S S P:y P:x P:z P:y P:x P:z S S P:z P:z P:z P:y P:z P:z P:z P:y S -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 217 96 229 223 125 220 97 217 225 113 102 219 214 123 108 229 215 222 228 227 218 109 93 229 215 224 225 221 216 225 226 92 C H C C H C H C C H H C C H H C C C C C C H H C C C C C C C C H -11.103 2.00 196 A 9.23 6.69 5.49 5.25 5.20 5.11 4.76 4.15 3.79 2.61 2.24 2.15 2.13 2.01 1.76 1.65 1.46 1.46 1.45 1.36 1.34 1.31 1.29 1.25 1.18 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:y P:y S P:x P:y S P:x S P:z P:x P:y P:x S S S P:z S S P:z P:z P:y P:z S P:y P:z P:z -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 243 239 155 233 235 132 245 160 236 241 240 231 138 148 154 237 156 153 264 241 233 245 159 236 232 244 C C H C C H C H C C C C H H H C H H N C C C H C C C -11.085 2.00 197 A 8.59 7.70 7.63 4.16 4.14 4.11 3.66 3.42 2.70 2.39 2.31 2.13 2.03 1.81 1.78 1.36 1.34 1.30 1.23 1.18 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:z P:y P:x P:z P:x S P:z P:y S S P:x P:y S P:y S S S S P:y -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 260 256 192 248 252 246 260 250 194 256 257 167 176 252 253 182 249 183 175 168 171 254 C C H C C C C C H C C H H C C H C H H H H C -11.010 2.00 198 A 4.14 3.43 3.21 2.80 2.24 2.05 1.91 1.78 1.74 1.70 1.42 1.37 1.35 1.25 1.22 1.16 1.14 1.12 1.10 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 P:y P:x P:y P:x P:z P:y P:x S D:xz P:z D:xy P:z S D:xz D:yz P:y P:x S P:x D:xy P:z -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -5.426 -6.626 -4.627 -9.204 -4.627 -9.204 -6.626 -4.627 -4.627 -5.426 -9.204 -6.626 -5.426 -4.627 -9.204 1.33 1.33 1.33 0.67 1.33 1.33 0.67 1.00 0.80 1.33 0.80 1.33 1.00 0.80 0.80 0.67 1.33 1.00 0.67 0.80 1.33 17 17 16 240 16 39 244 146 5 15 8 17 157 7 11 233 14 132 233 4 26 O O O C O O C H W O W O H W W C O H C W O -11.000 2.00 199 A 3.65 3.40 2.00 1.75 1.75 1.64 1.55 1.45 1.41 1.36 1.35 1.30 1.28 1.28 1.22 1.21 1.20 1.19 1.18 1.08 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:z S S P:x P:y D:xy P:z S P:y P:x P:x P:y P:z S P:x D:yz P:x P:z -9.204 -9.204 -5.426 -9.204 -9.204 -6.626 -6.626 -5.426 -5.426 -4.627 -9.204 -6.626 -9.204 -5.426 -9.204 -5.426 -9.204 -6.626 -5.426 -4.627 -9.204 -9.204 1.33 1.33 0.67 1.33 1.33 1.00 1.00 0.67 0.67 0.80 1.33 1.00 1.33 0.67 1.33 0.67 1.33 1.00 0.67 0.80 1.33 1.33 15 16 219 16 17 97 108 217 223 13 15 96 19 229 35 217 14 124 223 4 14 24 O O C O O H H C C W O H O C O C O H C W O O -10.984 2.00 200 A 6.34 4.97 2.98 1.85 1.52 1.48 1.46 1.44 1.32 1.31 1.30 1.22 1.14 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z D:xz P:x P:y D:x2-y2 P:x P:z D:yz P:y D:xz P:z D:xy D:xy D:xz -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 14 15 15 6 27 38 10 16 31 9 15 9 22 12 3 2 O O O W O O W O O W O W O W W W -10.967 2.00 201 A 4.07 3.88 3.40 2.55 2.13 1.90 1.88 1.76 1.62 1.61 1.42 1.36 1.34 1.28 1.25 1.19 1.18 1.18 1.09 1.01 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 P:y P:x P:y P:z P:y S P:y D:xy P:z P:y S P:y P:x P:y P:y S P:y -5.426 -9.204 -6.626 -9.204 -5.426 -9.204 -5.426 -5.426 -6.626 -5.426 -4.627 -9.204 -5.426 -6.626 -5.426 -5.426 -9.204 -9.204 -6.626 -5.426 0.67 1.33 1.00 1.33 0.67 1.33 0.67 0.67 1.00 0.67 0.80 1.33 0.67 1.00 0.67 0.67 1.33 1.33 1.00 0.67 223 16 108 14 227 19 219 223 97 216 13 14 226 124 217 229 21 33 117 227 C O H O C O C C H C W O C H C C O O H C -10.958 2.00 202 A 4.18 2.45 2.41 2.37 2.34 2.21 2.13 2.11 1.98 1.97 1.95 1.93 1.92 1.55 1.43 1.39 1.37 1.36 1.25 1.24 1.22 1.20 1.18 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:y S S P:y P:y P:y S S P:x S P:y P:y P:x S P:y P:y D:yz P:x P:y P:z P:x -5.426 -5.426 -9.204 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -9.204 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 -9.204 -4.627 -5.426 -9.204 -5.426 -9.204 0.67 0.67 1.33 1.00 0.67 1.00 1.00 0.67 0.67 1.33 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.33 1.33 0.80 0.67 1.33 0.67 1.33 240 244 17 146 245 154 161 235 233 25 132 133 233 136 243 239 243 157 16 35 11 232 17 231 14 C C O H C H H C C O H H C H C C C H O O W C O C O -10.939 2.00 203 A 8.03 4.59 4.13 3.72 3.01 2.92 2.92 2.44 2.19 2.19 2.16 2.10 2.09 1.94 1.74 1.64 1.63 1.57 1.25 1.25 1.15 1.14 1.14 1.09 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:xz P:y P:z D:xz P:x P:z P:x P:x P:z P:z P:z D:x2-y2 P:x P:x P:z P:y P:x D:x2-y2 P:z P:z D:xy D:xy P:z D:xy P:y -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 25 4 35 24 2 27 22 18 41 26 25 27 11 26 32 34 23 40 2 36 41 2 9 35 13 27 O W O O W O O O O O O O W O O O O O W O O W W O W O -10.920 2.00 204 A 6.30 5.38 4.15 4.13 3.58 3.56 3.53 3.04 2.53 2.28 2.19 2.16 2.14 1.90 1.74 1.72 1.70 1.69 1.66 1.65 1.49 1.41 1.32 1.32 1.15 1.14 1.09 1.09 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 P:x S P:x P:z S P:z P:z P:z P:x P:x S P:y S P:x S S S P:y P:z P:x S P:x P:y S P:x P:x P:y S P:z S -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -7.230 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 206 71 208 201 72 206 212 204 201 262 62 207 84 199 82 88 76 200 203 212 54 211 205 87 203 210 199 66 207 67 C H C C H C C C C N H C H C H H H C C C H C C H C C C H C H -10.906 2.00 205 A 6.29 4.15 4.10 3.96 3.58 3.50 3.49 2.71 2.68 2.63 2.30 2.08 2.01 1.80 1.64 1.59 1.48 1.48 1.44 1.43 1.35 1.24 1.22 1.12 1.10 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x D:xz P:x D:xz P:y P:z P:z P:z P:x P:x P:z P:x P:z P:x D:yz D:yz P:z D:z2 P:z P:z P:x P:y P:x D:x2-y2 D:z2 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 19 26 20 6 29 8 33 22 36 40 30 26 29 19 24 39 3 6 34 8 28 39 28 20 27 6 13 O O O W O W O O O O O O O O O O W W O W O O O O O W W -10.894 2.00 206 A 11.04 7.29 5.88 5.75 5.66 5.09 4.74 4.35 3.88 3.39 3.28 2.49 2.44 2.39 1.61 1.60 1.55 1.49 1.36 1.22 1.17 1.17 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 P:x S P:x P:y P:z P:y S P:x S P:z P:z P:z S P:y S P:x P:x P:y S P:x S P:z P:x -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 226 115 222 214 214 218 91 218 107 229 222 218 123 222 114 223 217 229 124 224 109 225 225 C H C C C C H C H C C C H C H C C C H C H C C -10.882 2.00 207 A 6.83 5.24 4.02 3.72 3.48 3.28 3.07 2.77 2.57 2.26 2.26 2.19 1.91 1.66 1.64 1.58 1.57 1.55 1.53 1.49 1.46 1.37 1.16 1.08 1.07 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y D:yz D:xy P:y P:z P:x P:x P:x P:z D:xy P:x D:z2 D:yz D:xy P:x D:x2-y2 P:z D:yz P:z D:yz P:x P:x D:x2-y2 P:z -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 21 23 28 31 12 9 37 38 28 18 21 24 7 20 10 10 12 38 7 34 3 23 5 29 31 5 37 O O O O W W O O O O O O W O W W W O W O W O W O O W O -10.850 2.00 208 A 6.47 6.25 4.76 3.85 3.20 3.03 2.86 2.51 2.50 2.42 2.41 2.31 2.14 2.10 1.79 1.55 1.53 1.49 1.38 1.38 1.30 1.25 1.19 1.19 1.19 1.14 1.12 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y P:x S P:y P:x P:z P:z P:z S S S S P:z S P:x P:z P:z P:x P:x P:y P:z S P:y S S P:y -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 1.00 0.67 0.67 0.67 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 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 129 231 240 243 153 244 235 239 245 241 147 159 137 158 237 157 231 230 243 240 236 231 234 146 232 130 161 235 H C C C H C C C C C H H H H C H C C C C C C C H C H H C -10.833 2.00 209 A 11.82 5.36 5.09 4.66 4.30 3.64 3.13 2.82 2.81 2.42 2.09 2.04 1.94 1.80 1.79 1.76 1.50 1.49 1.43 1.42 1.40 1.30 1.30 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:y S P:z S S S S P:z P:z P:y S P:y P:y P:x P:x S S P:z P:x P:x P:x -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 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 0.67 255 259 251 180 247 164 254 190 189 173 193 259 258 252 181 260 256 247 259 191 178 246 260 248 251 C C C H C H C H H H H C C C H C C C C H H C C C C -10.820 2.00 210 A 6.30 3.93 3.70 3.50 3.43 3.41 3.22 3.20 3.12 2.76 2.48 2.47 2.29 1.76 1.55 1.55 1.54 1.54 1.41 1.29 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 P:z P:y P:y S P:z S P:x P:x P:y P:z S S S P:z P:z S P:x P:z S P:x P:z S -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 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 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 202 212 206 61 213 75 202 213 208 201 74 70 85 198 210 63 209 209 55 199 204 76 C C C H C H C C C C H H H C C H C C H C C H -10.793 2.00 211 A 3.41 2.76 2.70 2.35 2.11 2.07 2.05 1.92 1.73 1.63 1.62 1.48 1.46 1.45 1.45 1.44 1.37 1.36 1.31 1.30 1.27 1.20 1.18 1.14 1.12 1.07 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:z P:x P:x P:z P:z P:x P:x P:z P:y P:x P:y P:z P:y D:xz P:x D:xy P:y P:x P:x P:x P:x P:y D:x2-y2 P:y D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 26 28 29 40 38 27 39 29 27 26 41 41 18 28 20 39 19 7 20 3 21 38 40 18 30 27 8 33 9 O O O O O O O O O O O O O O O O O W O W O O O O O O W O W -10.786 2.00 212 A 5.24 4.60 4.13 3.73 3.65 3.60 3.31 2.57 2.56 2.41 2.29 2.28 1.83 1.74 1.65 1.48 1.45 1.33 1.28 1.26 1.12 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:x P:z P:y P:z P:x P:y P:y P:x P:y D:xz D:xz D:xz P:y P:z D:xy P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 22 18 24 23 20 36 25 34 32 37 35 30 19 13 12 11 33 23 10 25 27 21 37 O O O O O O O O O O O O O W W W O O W O O O O -10.760 2.00 213 A 5.47 5.39 4.92 4.64 4.57 3.43 2.94 2.93 2.43 2.41 2.31 2.22 2.11 1.94 1.88 1.79 1.78 1.74 1.71 1.62 1.56 1.45 1.33 1.31 1.29 1.26 1.18 1.16 1.13 1.09 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:z S P:y P:z S P:y P:x P:y S P:y P:y P:z P:x P:x S P:z S P:y P:y S S P:y S P:z P:x S P:x S P:z -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 222 226 90 221 106 222 214 116 225 224 229 104 214 221 226 218 214 115 225 124 217 223 91 114 220 105 229 225 110 229 93 215 C C H C H C C H C C C H C C C C C H C H C C H H C H C C H C H C -10.700 2.00 214 A 2.70 2.60 2.16 1.95 1.92 1.80 1.70 1.57 1.53 1.45 1.45 1.35 1.29 1.28 1.24 1.23 1.21 1.18 1.16 1.12 1.12 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:z P:x P:z P:z P:y P:x P:x P:y P:z P:x P:y P:x P:z P:z S S P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -5.426 -9.204 -9.204 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -9.204 -9.204 -5.426 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 0.67 0.67 0.67 1.33 1.00 1.00 1.33 1.33 0.67 24 28 22 16 21 249 248 34 38 254 253 28 16 21 15 258 255 259 36 169 167 26 22 257 O O O O O C C O O C C O O O O C C C O H H O O C -10.696 2.00 215 A 3.57 2.90 2.88 2.41 2.21 2.14 2.11 2.02 2.02 1.93 1.78 1.75 1.70 1.65 1.62 1.60 1.52 1.39 1.30 1.22 1.21 1.19 1.16 1.11 1.11 1.10 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:z P:y S P:z P:x S P:z P:z P:x P:z S P:z P:z P:x P:z P:x P:x P:y S S P:z S S P:x -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -9.204 -5.426 -5.426 -9.204 -6.626 -5.426 -9.204 -9.204 -9.204 -5.426 -5.426 -9.204 -6.626 -6.626 -9.204 -6.626 -6.626 -9.204 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.33 0.67 0.67 1.33 1.00 0.67 1.33 1.33 1.33 0.67 0.67 1.33 1.00 1.00 1.33 1.00 1.00 1.33 249 253 248 254 259 258 167 257 255 169 28 251 250 22 191 261 38 29 24 260 252 23 181 187 36 195 179 28 C C C C C C H C C H O C C O H C O O O C C O H H O H H O -10.680 2.00 216 A 6.65 4.28 4.21 3.48 3.19 2.98 2.92 2.83 2.66 2.61 2.60 2.07 1.99 1.98 1.79 1.71 1.49 1.46 1.35 1.32 1.28 1.22 1.12 1.07 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S S P:y P:y P:z P:y S P:y P:y S S P:x S P:y P:z S P:x P:x P:z P:x P:y S S -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -6.626 -6.626 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 202 213 85 57 74 203 210 206 207 72 204 213 73 87 211 77 200 213 89 210 205 262 198 198 68 55 C C H H H C C C C H C C H H C H C C H C C N C C H H -10.677 2.00 217 A 6.50 3.46 3.33 3.20 2.78 2.46 2.41 2.38 1.91 1.81 1.70 1.48 1.43 1.35 1.33 1.31 1.29 1.29 1.28 1.25 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y P:y P:x P:x P:y P:x P:z P:y P:y P:x P:y P:y P:z P:y P:y P:y P:x P:x P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.859 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.33 1.33 23 37 17 18 14 14 17 25 21 20 35 33 23 39 1 19 36 32 30 34 16 O O O O O O O O O O O O O O Si O O O O O O -10.666 2.00 218 A 4.62 3.61 3.54 3.31 3.28 3.17 2.28 2.16 2.07 2.05 1.72 1.50 1.45 1.33 1.12 1.10 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:z P:x P:x P:x P:x P:x P:z P:x P:z P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 14 20 15 29 15 18 27 30 32 39 27 41 29 202 17 38 O O O O O O O O O O O O O C O O -10.636 2.00 219 A 4.80 4.76 4.61 4.44 4.34 3.64 3.38 2.54 2.45 2.40 2.09 1.97 1.96 1.73 1.62 1.43 1.35 1.16 1.16 1.14 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:z P:z P:z S S P:x P:y P:x P:x S P:y P:y P:y P:z S S P:y P:z -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -5.426 -5.426 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.33 1.00 1.00 0.67 0.67 111 94 224 216 224 228 110 122 224 219 220 215 121 223 216 228 16 104 124 217 221 H H C C C C H H C C C C H C C C O H H C C -10.580 2.00 220 A 7.82 6.08 5.47 4.93 4.88 4.15 3.04 2.60 2.46 2.38 2.32 2.22 2.07 1.91 1.88 1.87 1.81 1.70 1.64 1.61 1.45 1.42 1.37 1.31 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x S S P:y P:x S S P:x S P:y S P:x P:z P:y P:y S P:x P:x S P:y P:x P:z S -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 242 234 230 238 151 127 245 240 160 143 245 161 243 140 244 238 230 237 146 241 237 155 233 234 231 150 C C C C H H C C H H C H C H C C C C H C C H C C C H -10.555 2.00 221 A 1.88 1.61 1.54 1.47 1.42 1.31 1.30 1.28 1.22 1.21 1.20 1.18 1.16 1.14 1.14 1.12 1.11 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z D:z2 P:x P:x P:y P:x D:x2-y2 P:y P:x P:x P:z P:y P:z P:y P:x P:z P:x P:z D:z2 S -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -4.627 -6.626 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.80 1.00 20 4 26 33 18 24 9 22 27 25 37 28 29 36 19 39 242 23 3 151 O W O O O O W O O O O O O O O O C O W H -10.543 2.00 222 A 3.63 3.63 3.59 3.24 2.87 2.80 2.74 2.30 2.13 2.07 2.03 1.99 1.95 1.93 1.90 1.89 1.82 1.77 1.76 1.69 1.59 1.58 1.51 1.44 1.37 1.10 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 P:x P:x S P:x P:y P:z P:z P:y P:y P:x P:x S S S P:x P:y P:z S S S P:x S S P:y P:z P:y P:y P:y -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -7.230 -5.426 -5.426 -5.426 -5.426 0.67 0.67 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 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 237 245 151 242 242 230 234 238 241 240 238 126 131 160 234 243 241 146 140 142 244 152 153 264 238 232 233 230 C C H C C C C C C C C H H H C C C H H H C H H N C C C C -10.483 2.00 223 A 4.32 3.85 3.80 3.32 3.24 3.18 3.03 2.89 2.74 2.70 2.69 2.60 2.39 2.37 2.36 2.18 2.08 1.84 1.80 1.71 1.70 1.70 1.68 1.33 1.30 1.25 1.23 1.22 1.16 1.16 1.15 1.09 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:z S S P:x S P:y P:z P:y P:y P:z P:z P:z P:y S S S S S P:x P:y S S S S P:y P:z P:x P:y S S -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -7.230 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 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 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 256 250 259 255 260 187 193 260 189 252 258 246 258 252 254 246 254 167 180 174 175 163 248 265 162 164 194 178 256 259 252 260 188 191 C C C C C H H C H C C C C C C C C H H H H H C N H H H H C C C C H H -10.456 2.00 224 A 9.54 8.40 7.44 3.46 3.45 3.36 3.12 2.70 2.65 2.42 2.28 2.03 1.83 1.49 1.43 1.33 1.30 1.25 1.24 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 P:z S P:z S P:z P:x P:y S S P:y P:y P:x S P:y P:x P:x S P:y P:y P:x P:x -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 203 76 204 78 210 199 199 58 54 203 208 205 66 211 203 207 68 204 200 211 212 C H C H C C C H H C C C H C C C H C C C C -10.429 2.00 225 A 6.32 6.22 5.50 4.59 4.16 3.36 3.35 3.07 3.00 2.51 2.36 1.94 1.88 1.87 1.86 1.82 1.82 1.81 1.75 1.74 1.67 1.49 1.38 1.33 1.24 1.23 1.21 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 P:x S S P:y P:y P:x P:x S S S P:y P:y P:x S P:y P:y P:z P:x P:z S P:y P:y P:z P:y P:x P:y P:x S P:y S S -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 0.67 1.00 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 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 215 92 90 219 214 223 227 118 109 114 226 223 226 95 215 222 214 222 216 107 263 225 223 228 224 227 229 102 220 124 104 C H H C C C C H H H C C C H C C C C C H N C C C C C C H C H H -10.409 2.00 226 A 6.15 5.11 4.92 4.87 4.87 3.54 3.53 3.52 3.25 3.09 2.89 2.52 2.47 2.19 1.98 1.97 1.78 1.61 1.58 1.57 1.52 1.41 1.36 1.25 1.18 1.18 1.15 1.06 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:y P:y S S P:y S P:y P:x S S P:y P:x P:z S P:y S S S P:y S P:z P:y P:x P:z P:y S -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -7.230 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -9.204 -6.626 -5.426 -5.426 -5.426 -5.426 -9.204 -6.626 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.33 1.00 0.67 0.67 0.67 0.67 1.33 1.00 230 242 238 126 244 232 153 152 240 158 231 236 129 130 264 243 239 142 236 128 156 150 44 147 240 243 235 243 26 143 C C C H C C H H C H C C H H N C C H C H H H O H C C C C O H -10.388 2.00 227 A 6.08 4.64 4.26 3.63 3.43 3.31 3.30 3.10 3.04 2.84 2.79 2.65 2.24 2.24 2.23 2.23 1.98 1.97 1.92 1.84 1.79 1.64 1.56 1.53 1.51 1.30 1.29 1.27 1.16 1.12 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:y S S S P:y S P:x S S P:x S P:x P:x P:y P:y P:z P:z P:z S P:y P:y S P:y P:x P:y P:x P:y P:z S -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 224 223 102 220 95 105 125 227 93 229 119 120 216 110 221 215 228 263 215 220 219 123 216 221 109 229 220 215 228 219 229 104 C C H C H H H C H C H H C H C C C N C C C H C C H C C C C C C H -10.345 2.00 228 A 5.86 5.80 5.48 4.85 4.78 4.67 3.91 3.42 3.23 3.11 3.08 2.70 2.58 2.09 1.63 1.59 1.55 1.55 1.53 1.52 1.48 1.26 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S P:z P:x S P:z P:z P:x P:x P:x P:x P:x P:y P:z P:y S P:x S P:z P:z -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 253 261 249 195 187 257 250 167 254 258 265 256 258 260 248 258 253 254 193 246 178 261 260 C C C H H C C H C C N C C C C C C C H C H C C -10.323 2.00 229 A 7.59 7.02 6.82 4.00 3.17 3.02 2.87 2.83 2.31 2.19 2.13 1.96 1.76 1.48 1.47 1.46 1.35 1.25 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x P:z P:z P:y P:x S P:y P:x P:y S S S P:z P:y P:y P:x P:y P:y -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -7.230 -5.426 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 68 205 211 200 205 200 210 54 208 204 203 69 81 70 199 206 212 200 262 205 H C C C C C C H C C C H H H C C C C N C -10.317 2.00 230 A 3.78 3.12 2.97 2.76 2.69 2.68 2.40 2.33 2.16 2.05 2.05 1.99 1.95 1.93 1.86 1.75 1.62 1.53 1.53 1.48 1.43 1.35 1.30 1.29 1.27 1.19 1.18 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:y P:z P:x P:y S P:x P:z P:z S S S S S S P:x P:z S S S P:x P:x S S P:z -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 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 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 242 238 244 239 230 243 237 240 150 245 231 232 152 140 129 158 126 143 233 236 68 132 131 211 205 156 160 241 C C C C C C C C H C C C H H H H H H C C H H H C C H H C -10.268 2.00 231 A 7.35 4.77 4.38 4.38 4.11 3.87 3.44 3.10 3.03 2.99 2.83 2.63 2.47 2.40 2.10 1.92 1.71 1.65 1.59 1.47 1.47 1.26 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 P:y S P:y S P:z P:y P:y P:y S P:z P:z P:y S P:y S P:y S P:z P:z P:y S S P:y -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -9.204 -5.426 -5.426 -6.626 -6.626 -5.426 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 0.67 1.00 1.33 0.67 0.67 1.00 1.00 0.67 206 70 212 75 213 213 208 202 73 201 209 198 55 203 54 210 57 18 202 201 77 61 204 C H C H C C C C H C C C H C H C H O C C H H C -10.241 2.00 232 A 5.11 4.56 3.71 3.47 3.32 3.20 3.09 2.63 2.45 2.40 2.38 2.13 1.99 1.98 1.91 1.90 1.61 1.53 1.32 1.29 1.27 1.09 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S S P:z P:z P:x P:z P:z S P:z S S P:x S P:z S P:x S S P:y S P:x -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -9.204 -6.626 -5.426 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 1.00 0.67 1.00 0.67 1.00 1.00 1.33 1.00 0.67 261 257 249 196 191 259 255 259 251 207 168 205 167 86 248 184 200 190 247 67 69 40 193 252 C C C H H C C C C C H C H H C H C H C H H O H C -10.230 2.00 233 A 6.59 5.85 5.14 4.36 3.57 3.10 1.78 1.75 1.65 1.65 1.64 1.55 1.55 1.53 1.50 1.41 1.40 1.30 1.29 1.14 1.13 1.13 1.13 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S S S P:y P:y S P:z P:y S P:y P:y S P:z S P:x P:x P:y P:z P:y S -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 207 205 86 200 69 67 82 261 207 191 259 257 81 203 205 196 255 87 206 259 249 251 200 77 C C H C H H H C C H C C H C C H C H C C C C C H -10.209 2.00 234 A 6.82 5.28 5.27 4.25 4.10 3.65 3.40 3.37 2.77 2.67 2.37 2.25 2.22 2.18 2.06 1.95 1.87 1.70 1.56 1.46 1.40 1.39 1.32 1.26 1.19 1.15 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:z S P:y S P:z P:z S P:y P:x P:y S P:y P:z S P:y S P:z S S P:x P:z P:y S -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -7.230 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 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 1.00 1.00 0.67 0.67 0.67 1.00 258 246 188 186 254 162 258 163 257 261 195 254 253 246 178 247 265 164 260 179 247 165 192 261 250 251 185 C C H H C H C H C C H C C C H C N H C H C H H C C C H -10.185 2.00 235 A 4.14 3.75 3.58 2.70 2.64 2.52 2.50 2.47 2.47 2.46 2.21 2.16 2.15 2.15 2.04 1.92 1.79 1.77 1.71 1.65 1.60 1.56 1.55 1.53 1.45 1.26 1.11 1.10 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:y P:z P:z P:z P:y P:y P:z P:z S P:y P:z P:x S S P:y S S S P:x P:z P:x S S P:y S S S P:z -7.230 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -9.204 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.33 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 263 229 97 221 229 226 217 225 217 218 215 125 223 221 222 105 93 227 98 119 124 218 32 225 116 115 224 96 104 123 219 N C H C C C C C C C C H C C C H H C H H H C O C H H C H H H C -10.152 2.00 236 A 5.34 3.50 3.30 3.18 3.12 3.02 2.66 2.54 2.47 2.23 2.19 2.14 2.00 1.98 1.97 1.93 1.84 1.77 1.70 1.60 1.54 1.50 1.44 1.38 1.38 1.36 1.34 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S P:y P:z S S S S S P:y P:x P:z P:y P:z P:y S S P:y P:y P:y P:y P:x S P:z P:z P:z -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -9.204 -9.204 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 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 1.00 1.00 0.67 1.33 1.33 0.67 0.67 1.00 0.67 0.67 0.67 247 165 246 169 258 249 164 197 162 186 190 261 259 259 254 261 257 191 185 249 40 15 246 255 163 257 255 251 C H C H C C H H H H H C C C C C C H H C O O C C H C C C -10.113 2.00 237 A 5.28 3.80 3.78 3.70 3.39 3.36 2.93 2.81 2.79 2.49 2.24 2.19 1.94 1.91 1.70 1.70 1.60 1.48 1.40 1.22 1.22 1.16 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:x S S S P:x P:y P:z P:x S P:x P:x P:z S P:x S P:x P:y D:yz S P:y S -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -7.230 -6.626 -5.426 -6.626 -5.426 -9.204 -4.627 -6.626 -9.204 -6.626 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 0.80 1.00 1.33 1.00 245 237 161 231 128 141 133 235 233 241 234 136 243 238 264 154 245 159 242 48 8 152 26 151 C C H C H H H C C C C H C C N H C H C O W H O H -10.098 2.00 238 A 2.73 2.39 2.39 2.18 2.15 2.00 1.86 1.82 1.77 1.74 1.69 1.55 1.48 1.39 1.34 1.33 1.26 1.25 1.20 1.18 1.18 1.12 1.12 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z P:z P:y S P:y P:z S S P:y P:x P:z P:y P:y P:y S S P:x P:z S D:xz P:z P:z -5.426 -6.626 -9.204 -9.204 -5.426 -6.626 -9.204 -9.204 -6.626 -6.626 -5.426 -9.204 -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -5.426 -9.204 -6.626 -4.627 -9.204 -5.426 0.67 1.00 1.33 1.33 0.67 1.00 1.33 1.33 1.00 1.00 0.67 1.33 0.67 0.67 0.67 1.33 1.00 1.00 0.67 1.33 1.00 0.80 1.33 0.67 213 73 33 15 202 56 29 18 77 75 198 22 213 203 204 32 58 65 203 17 79 11 19 209 C H O O C H O O H H C O C C C O H H C O H W O C -10.051 2.00 239 A 3.62 3.18 2.92 2.65 2.33 2.07 2.00 1.93 1.91 1.81 1.51 1.47 1.46 1.35 1.28 1.27 1.27 1.18 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 P:z P:z D:z2 P:x P:z P:z P:y P:z D:z2 P:x P:z S P:z P:x P:z D:z2 P:x D:xz D:x2-y2 P:y P:x -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -6.626 -9.204 -5.426 -9.204 -4.627 -5.426 -4.627 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O O O O O O O O -10.025 2.00 241 A 3.80 3.79 3.19 2.97 2.95 2.94 2.72 2.62 2.54 2.12 1.92 1.75 1.72 1.63 1.48 1.44 1.27 1.24 1.24 1.22 1.15 1.11 1.10 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:x S P:z S P:z S P:z P:x S P:y P:x P:y S S P:x P:y S P:y S P:x P:z -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -9.204 -5.426 -6.626 -5.426 -6.626 -9.204 -7.230 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.33 0.67 1.00 0.67 1.00 1.33 1.00 244 128 235 231 240 156 243 136 239 154 231 236 133 244 243 232 129 157 22 233 130 237 141 16 264 C H C C C H C H C H C C H C C C H H O C H C H O N -10.011 2.00 242 A 5.32 2.72 2.64 2.39 2.26 2.19 2.17 2.14 1.86 1.69 1.66 1.62 1.57 1.54 1.50 1.49 1.39 1.26 1.15 1.13 1.13 1.13 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x S S D:x2-y2 P:x S P:z P:y P:x P:z P:y P:x P:y D:xy P:y 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1.76 1.73 1.67 1.48 1.48 1.46 1.42 1.36 1.35 1.33 1.26 1.24 1.22 1.20 1.14 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:x P:y P:z P:z P:z P:y D:x2-y2 P:y S P:y D:x2-y2 D:xy P:z P:y P:z S D:x2-y2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -6.626 -9.204 -4.627 -4.627 -9.204 -5.426 -9.204 -6.626 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.00 1.33 0.80 0.80 1.33 0.67 1.33 1.00 0.80 28 15 31 20 23 29 21 23 17 15 9 14 77 38 12 10 33 203 37 73 3 O O O O O O O O O O W O H O W W O C O H W -9.983 2.00 245 A 2.76 2.52 2.50 2.32 1.79 1.56 1.55 1.54 1.54 1.52 1.48 1.39 1.38 1.35 1.28 1.22 1.10 1.08 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:y P:z S S P:y P:y P:x P:y P:y P:z P:y S S P:y P:z P:x -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -9.204 -9.204 -5.426 -6.626 -6.626 -5.426 -5.426 -9.204 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.33 1.33 0.67 1.00 1.00 0.67 0.67 1.33 260 194 252 175 248 248 193 166 249 261 252 250 28 21 247 189 168 259 255 23 C H C H C C H H C C C C O O C H H C C O -9.965 2.00 246 A 2.85 2.78 2.51 2.08 2.07 1.95 1.91 1.83 1.60 1.56 1.52 1.22 1.21 1.14 1.11 1.11 1.08 1.07 1.05 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x D:z2 P:y P:x P:y D:xy D:z2 D:yz D:yz P:x P:x P:x P:x P:z P:z P:y D:x2-y2 P:z D:xy P:z P:y -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 14 4 17 26 16 5 11 2 7 36 17 23 27 25 39 34 8 41 6 29 25 O W O O O W W W W O O O O O O O W O W O O -9.951 2.00 247 A 1.51 1.46 1.36 1.24 1.19 1.17 1.15 1.14 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:y P:y P:z D:z2 P:x S -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -5.426 -4.627 -9.204 -6.626 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 0.80 1.33 1.00 20 17 38 207 28 16 14 205 7 23 67 O O O C O O O C W O H -9.935 2.00 248 A 3.35 2.54 2.45 2.33 2.07 2.01 1.96 1.94 1.92 1.89 1.86 1.85 1.55 1.52 1.48 1.44 1.36 1.33 1.32 1.25 1.22 1.22 1.18 1.09 1.06 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:y P:x P:y D:yz S P:z P:y D:z2 P:y D:z2 P:x D:z2 P:y P:z D:z2 D:x2-y2 P:x P:z P:y P:z D:xz P:y S S -5.426 -5.426 -9.204 -9.204 -5.426 -9.204 -9.204 -4.627 -6.626 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -6.626 -6.626 0.67 0.67 1.33 1.33 0.67 1.33 1.33 0.80 1.00 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.00 1.00 261 249 14 17 257 38 28 5 196 23 15 12 23 11 29 3 34 29 9 2 36 27 22 25 3 14 169 197 C C O O C O O W H O O W O W O W O O W W O O O O W O H H -9.903 2.00 249 A 7.27 7.18 4.34 4.13 2.81 2.59 2.26 2.24 1.98 1.82 1.72 1.45 1.43 1.35 1.28 1.28 1.27 1.27 1.26 1.22 1.19 1.11 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:y P:z P:z S P:z P:x S S P:x P:x D:x2-y2 P:x P:y S P:x P:z P:y P:x S P:z -5.426 -5.426 -5.426 -6.626 -5.426 -9.204 -5.426 -6.626 -9.204 -5.426 -6.626 -6.626 -9.204 4.695 -4.627 -5.426 -5.426 -6.626 -7.230 -5.426 -9.204 -5.426 -6.626 -5.426 0.67 0.67 0.67 1.00 0.67 1.33 0.67 1.00 1.33 0.67 1.00 1.00 1.33 0.00 0.80 0.67 0.67 1.00 1.00 0.67 1.33 0.67 1.00 0.67 228 220 216 121 224 16 215 120 14 224 93 95 21 220 12 227 216 102 263 224 30 223 97 217 C C C H C O C H O C H H O C W C C H N C O C H C -9.845 2.00 250 A 6.80 6.33 5.51 5.29 4.26 3.82 3.74 3.73 3.63 2.66 1.73 1.62 1.53 1.35 1.33 1.33 1.28 1.26 1.25 1.22 1.16 1.13 1.10 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:x S P:z S P:z P:x S P:x P:z P:z P:x S P:y P:x P:x P:x P:x S P:x S P:y S P:x P:x S -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 4.695 -6.626 -5.426 -6.626 -7.230 -5.426 -6.626 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.00 1.00 0.67 1.00 1.00 0.67 1.00 236 157 232 131 244 232 138 244 240 236 230 133 233 242 238 235 234 127 232 153 243 150 264 243 155 C H C H C C H C C C C H C C C C C H C H C H N C H -9.822 2.00 251 A 4.39 4.22 3.33 2.57 2.51 2.02 2.01 2.00 1.98 1.93 1.92 1.91 1.78 1.72 1.66 1.64 1.59 1.56 1.55 1.48 1.35 1.34 1.32 1.29 1.27 1.21 1.21 1.19 1.16 1.16 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 1 1 1 1 1 2 P:z P:z P:x P:y S P:z S P:z S P:x P:y S S S S P:z P:y P:x P:x P:y S P:x S P:y P:z S S P:y P:y P:x P:x S P:z -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -7.230 -6.626 -6.626 -5.426 -7.230 -5.426 -5.426 -6.626 4.695 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 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.00 226 218 222 227 121 224 99 214 98 216 228 115 116 117 114 216 215 218 208 223 119 226 95 219 263 88 111 222 263 206 228 90 218 C C C C H C H C H C C H H H H C C C C C H C H C N H H C N C C H C -9.807 2.00 252 A 6.64 4.99 4.98 4.70 4.37 3.73 3.72 3.19 3.02 2.92 2.22 1.67 1.56 1.53 1.15 1.08 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 S P:x S S P:y P:y S S S S -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 208 213 88 198 206 209 74 212 62 71 202 201 54 64 56 73 C C H C C C H C H H C C H H H H -9.724 2.00 253 A 10.65 10.62 7.20 6.71 6.41 5.06 3.98 2.70 2.47 2.43 2.29 2.11 1.88 1.79 1.67 1.59 1.41 1.33 1.17 1.15 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y S S P:y P:z P:y P:z P:z S P:z S S P:x P:z P:z S S P:z P:z P:x P:x P:y -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -7.230 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 4.695 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.00 259 189 166 251 248 247 260 265 191 255 194 175 256 247 256 165 173 252 259 247 252 251 C H H C C C C N H C H H C C C H H C C C C C -9.699 2.00 254 A 3.99 3.93 3.92 3.06 3.01 3.01 2.99 2.93 2.81 2.74 2.54 2.44 2.21 2.00 1.93 1.92 1.92 1.81 1.75 1.74 1.65 1.38 1.28 1.24 1.18 1.16 1.14 1.14 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 1 1 1 P:x P:x P:x S S S P:z P:x P:x P:x P:x P:x P:z P:y S P:x S P:x S P:x P:y S S P:z S S P:z P:y S P:y S -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 198 209 213 56 88 74 199 208 204 200 206 212 203 205 71 207 64 210 62 203 211 69 70 209 78 55 205 202 79 204 80 C C C H H H C C C C C C C C H C H C H C C H H C H H C C H C H -9.689 2.00 255 A 1.69 1.38 1.21 1.20 1.17 1.16 1.15 1.12 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:z D:yz S S -5.426 -9.204 -9.204 -5.426 -9.204 -4.627 -6.626 -6.626 0.67 1.33 1.33 0.67 1.33 0.80 1.00 1.00 228 27 25 218 42 4 91 121 C O O C O W H H -9.652 2.00 256 A 2.57 2.54 2.17 2.08 1.95 1.89 1.82 1.58 1.53 1.50 1.46 1.38 1.36 1.34 1.31 1.29 1.28 1.27 1.15 1.12 1.08 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S S S S S P:x P:x S S S P:y P:x P:z D:yz P:x P:z P:z P:z P:y P:z -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -4.627 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.80 0.67 0.67 0.67 0.67 0.67 0.67 221 229 105 125 124 97 104 121 220 217 91 96 134 221 228 218 4 216 226 215 234 229 230 C C H H H H H H C C H H H C C C W C C C C C C -9.628 2.00 257 A 4.82 4.27 3.60 3.47 2.51 2.49 2.40 2.39 2.00 1.88 1.80 1.78 1.72 1.68 1.51 1.20 1.17 1.08 1.08 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 P:y P:x P:y S S P:x P:z P:z S P:y S S S S S S P:y P:x P:x P:x P:x -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 250 254 258 171 163 246 258 250 186 260 188 170 187 192 165 162 246 258 259 251 247 C C C H H C C C H C H H H H H H C C C C C -9.608 2.00 258 A 4.75 4.04 3.46 3.39 2.88 2.31 1.89 1.86 1.80 1.66 1.63 1.61 1.45 1.41 1.39 1.37 1.33 1.31 1.29 1.29 1.20 1.19 1.17 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S P:y S P:x S S S S P:z S S P:y P:y S P:z S S P:z P:y P:z P:y -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -9.204 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.33 1.00 1.00 0.67 0.67 0.67 0.67 96 221 217 104 229 125 224 120 100 105 95 223 92 124 228 227 118 32 97 93 216 219 217 225 H C C H C H C H H H H C H H C C H O H H C C C C -9.583 2.00 259 A 2.24 2.13 2.03 1.95 1.87 1.83 1.77 1.74 1.73 1.73 1.67 1.60 1.43 1.36 1.34 1.31 1.29 1.28 1.25 1.19 1.17 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 S P:y P:z P:z P:z P:z P:z P:x P:z S P:z S S P:x S P:x P:y P:x S P:z S P:y P:y -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -6.626 -5.426 -6.626 -5.426 -9.204 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.00 0.67 1.00 0.67 1.33 0.67 1.00 0.67 1.00 0.67 0.67 139 236 230 199 242 234 210 234 203 80 33 134 58 209 152 238 39 242 130 240 56 232 244 H C C C C C C C C H O H H C H C O C H C H C C -9.545 2.00 260 A 1.94 1.74 1.57 1.42 1.32 1.26 1.20 1.20 1.05 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y S S S P:z P:y S S D:xy -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -4.627 0.67 0.67 0.67 1.33 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.80 203 199 210 29 93 58 80 223 219 56 78 6 C C C O H H H C C H H W -9.508 2.00 261 A 2.63 2.52 2.01 2.00 1.95 1.48 1.47 1.46 1.17 1.08 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x P:z P:y D:z2 S P:y P:z P:y P:z P:y -5.426 -6.626 -5.426 -5.426 -9.204 -4.627 -6.626 -9.204 -5.426 -9.204 -9.204 -5.426 0.67 1.00 0.67 0.67 1.33 0.80 1.00 1.33 0.67 1.33 1.33 0.67 253 176 257 261 40 9 196 49 249 16 38 253 C H C C O W H O C O O C -9.501 2.00 262 A 1.71 1.68 1.57 1.50 1.39 1.38 1.33 1.31 1.30 1.30 1.26 1.21 1.20 1.17 1.17 1.07 1.07 1.06 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S S P:z S P:x P:x D:xy P:x D:xy P:z P:y S P:y S D:xz P:x S S -9.204 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -4.627 -5.426 -4.627 -9.204 -9.204 -6.626 -9.204 -6.626 -4.627 -5.426 -6.626 -6.626 1.33 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.80 0.67 0.80 1.33 1.33 1.00 1.33 1.00 0.80 0.67 1.00 1.00 23 253 132 176 261 160 257 233 12 245 5 20 40 196 52 133 3 237 141 140 O C H H C H C C W C W O O H O H W C H H -9.469 2.00 263 A 1.88 1.87 1.85 1.82 1.73 1.66 1.52 1.51 1.38 1.35 1.33 1.28 1.26 1.22 1.22 1.21 1.21 1.17 1.11 1.08 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z D:x2-y2 P:y P:x D:z2 P:y P:x P:x P:x D:x2-y2 P:y D:xy D:xy D:yz P:y P:z P:x D:x2-y2 P:z P:x D:z2 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 41 44 21 4 53 21 5 19 31 47 24 6 27 13 12 7 38 39 35 9 52 29 3 O O O W O O W O O O O W O W W W O O O W O O W -9.465 2.00 264 A 3.15 2.69 2.32 1.88 1.88 1.87 1.72 1.55 1.53 1.52 1.48 1.24 1.15 1.14 1.14 1.14 1.13 1.08 1.08 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 S P:x S S P:x P:x P:y S P:x S S S P:y S D:xz S P:x S S P:z P:x P:z P:y -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -6.626 -6.626 -5.426 -6.626 -4.627 -6.626 -5.426 -6.626 -6.626 -5.426 -9.204 -5.426 -5.426 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.33 1.00 1.00 1.00 0.67 1.00 0.80 1.00 0.67 1.00 1.00 0.67 1.33 0.67 0.67 132 233 160 140 245 237 244 133 37 156 141 59 245 131 9 158 200 65 161 211 49 232 211 H C H H C C C H O H H H C H W H C H H C O C C -9.451 2.00 265 A 2.63 2.58 2.22 1.70 1.50 1.43 1.41 1.36 1.35 1.35 1.33 1.31 1.27 1.25 1.17 1.15 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z D:yz P:z P:x D:z2 D:z2 S S P:y P:y P:x P:y P:y P:x P:z -5.426 -5.426 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -6.626 -6.626 -9.204 -5.426 -5.426 -9.204 -5.426 -5.426 -5.426 0.67 0.67 1.33 0.80 1.33 1.33 0.80 0.80 1.00 1.00 1.33 0.67 0.67 1.33 0.67 0.67 0.67 225 229 32 4 44 22 13 7 123 132 24 217 229 30 221 233 232 C C O W O O W W H H O C C O C C C -9.431 2.00 266 A 2.34 1.78 1.67 1.45 1.32 1.16 1.12 1.12 1.11 1.08 1.04 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:z P:z D:z2 P:z P:x P:z P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.67 1.33 1.33 1.33 37 16 31 47 35 15 10 48 43 210 39 15 33 O O O O O O W O O C O O O -9.422 2.00 267 A 2.73 2.60 2.35 2.27 1.62 1.46 1.45 1.44 1.36 1.35 1.35 1.13 1.13 1.12 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y P:x P:y P:x S P:z P:y P:y P:z P:x S P:y D:x2-y2 -5.426 -5.426 -6.626 -5.426 -5.426 -9.204 -9.204 -6.626 -9.204 -5.426 -5.426 -9.204 -5.426 -6.626 -5.426 -4.627 0.67 0.67 1.00 0.67 0.67 1.33 1.33 1.00 1.33 0.67 0.67 1.33 0.67 1.00 0.67 0.80 225 229 158 244 229 34 37 139 31 236 217 17 225 123 221 5 C C H C C O O H O C C O C H C W -9.415 2.00 268 A 4.77 4.18 4.00 2.80 2.45 2.27 1.57 1.50 1.34 1.33 1.13 1.11 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x P:y S P:z D:z2 S S S P:y P:z P:z -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -4.627 -6.626 -6.626 -6.626 -9.204 -9.204 -5.426 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.33 0.80 1.00 1.00 1.00 1.33 1.33 0.67 225 229 229 217 225 221 123 53 12 105 112 124 30 36 226 C C C C C C H O W H H H O O C -9.400 2.00 269 A 2.94 2.78 2.74 2.57 2.47 2.44 2.42 2.23 2.12 1.88 1.68 1.31 1.29 1.25 1.22 1.12 1.09 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:z P:y P:y P:y P:z P:x S P:z S S P:x S D:xy D:x2-y2 P:x P:x S -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -9.204 -6.626 -5.426 -6.626 -6.626 -7.230 -6.626 -4.627 -4.627 -5.426 -9.204 -6.626 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.33 1.00 0.67 1.00 1.00 1.00 1.00 0.80 0.80 0.67 1.33 1.00 59 200 69 205 211 207 205 211 36 87 207 71 86 262 68 8 10 206 48 70 H C H C C C C C O H C H H N H W W C O H -9.381 2.00 270 A 4.95 4.38 2.77 2.43 1.90 1.81 1.58 1.58 1.55 1.49 1.20 1.16 1.13 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:y P:x P:y S S P:x P:z S P:y S S -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 155 243 235 239 244 236 139 158 232 235 130 244 137 154 H C C C C C H H C C H C H H -9.349 2.00 271 A 3.11 2.13 2.09 1.93 1.77 1.54 1.44 1.37 1.34 1.30 1.29 1.21 1.19 1.15 1.13 1.12 1.10 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:z S S P:x P:z S P:x P:y P:y P:y P:x S S S D:yz P:x -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -9.204 -9.204 -5.426 -5.426 -9.204 -6.626 -6.626 -6.626 -4.627 -9.204 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.33 1.33 0.67 0.67 1.33 1.00 1.00 1.00 0.80 1.33 219 100 227 215 253 192 103 257 261 92 35 47 249 260 19 168 118 94 7 34 C H C C C H H C C H O O C C O H H H W O -9.330 2.00 272 A 4.87 3.23 3.12 3.04 2.11 1.83 1.34 1.26 1.12 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x S S S P:z P:y D:z2 D:x2-y2 P:y -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -9.204 -4.627 -4.627 -5.426 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.33 0.80 0.80 0.67 219 227 100 215 92 118 192 253 40 9 2 260 C C H C H H H C O W W C -9.317 2.00 273 A 7.85 6.68 5.88 5.26 5.24 4.69 4.60 3.22 3.21 3.16 3.15 2.94 2.60 1.95 1.79 1.58 1.45 1.18 1.14 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:y P:x P:x P:y P:y S P:z P:z P:z P:x P:y P:z S S P:x S P:z S S P:z -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -7.230 -6.626 -6.626 4.695 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 245 241 241 245 245 233 159 238 242 241 233 237 237 148 141 237 149 264 140 160 245 C C C C C C H C C C C C C H H C H N H H C -9.243 2.00 274 A 4.96 4.90 4.02 3.91 3.86 3.81 3.76 3.59 3.04 1.66 1.60 1.56 1.54 1.51 1.49 1.36 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:z P:z P:z S S P:z P:z P:x S S S P:z P:z -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 213 72 209 65 206 198 212 75 55 201 243 198 71 137 74 235 239 C H C H C C C H H C C C H H H C C -9.233 2.00 275 A 6.44 5.87 5.37 5.24 3.47 3.13 2.92 2.40 2.19 2.06 1.59 1.52 1.27 1.18 1.16 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z S P:z P:z P:x S S S P:x S S P:y S P:y P:z S -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 4.695 -6.626 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.00 1.00 243 137 239 235 259 172 190 155 251 164 129 251 136 247 239 145 C H C C C H H H C H H C H C C H -9.226 2.00 276 A 6.17 5.25 5.13 3.99 3.92 3.60 3.44 3.29 3.01 2.45 1.90 1.84 1.73 1.58 1.49 1.45 1.42 1.30 1.18 1.14 1.13 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:z S S P:z P:z P:y P:y P:x P:z P:z S P:y S P:x S P:y S S -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 0.67 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 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 259 172 190 251 243 164 137 239 235 251 247 247 256 260 183 260 174 255 165 259 155 194 C H H C C H H C C C C C C C H C H C H C H H -9.220 2.00 277 A 4.51 4.13 2.84 2.07 2.07 1.78 1.64 1.56 1.48 1.33 1.26 1.25 1.21 1.20 1.14 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y S D:xy D:yz D:x2-y2 P:y P:x S P:y P:z P:z P:z P:z -9.204 -9.204 -9.204 -5.426 -6.626 -4.627 -4.627 -4.627 -5.426 -9.204 -6.626 -9.204 -9.204 -9.204 -5.426 -9.204 1.33 1.33 1.33 0.67 1.00 0.80 0.80 0.80 0.67 1.33 1.00 1.33 1.33 1.33 0.67 1.33 48 44 48 234 135 8 4 8 242 41 134 24 33 44 232 38 O O O C H W W W C O H O O O C O -9.194 2.00 278 A 4.50 4.10 3.80 3.48 2.24 2.16 2.14 2.13 1.73 1.52 1.33 1.26 1.21 1.20 1.14 1.13 1.06 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:z S P:y S S P:y S P:x P:y P:z P:x P:z P:z P:z S -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -9.204 -6.626 -6.626 -9.204 -6.626 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -5.426 -6.626 0.67 0.67 0.67 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 0.67 1.33 1.33 1.33 0.67 1.00 229 221 225 123 34 112 35 124 103 37 113 30 31 220 20 53 40 228 125 C C C H O H O H H O H O O C O O O C H -9.172 2.00 279 A 4.67 3.36 3.17 2.76 2.61 2.55 2.53 2.51 2.30 2.17 1.61 1.55 1.50 1.27 1.25 1.21 1.14 1.13 1.13 1.12 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:z S S P:y P:z P:z S S P:y P:x S P:z P:y P:z P:y S S P:z -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -9.204 -5.426 -6.626 -9.204 -9.204 -5.426 -5.426 -6.626 -6.626 -9.204 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.33 0.67 1.00 1.33 1.33 0.67 0.67 1.00 1.00 1.33 218 98 99 221 114 90 226 229 225 123 116 31 226 113 33 23 218 214 125 91 36 C H H C H H C C C H H O C H O O C C H H O -9.152 2.00 280 A 4.71 4.44 4.18 3.81 3.79 3.69 3.60 3.57 3.37 3.34 2.81 2.77 2.71 2.59 2.48 2.14 1.95 1.92 1.69 1.64 1.60 1.59 1.59 1.36 1.23 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 P:z S S P:y S S S P:z P:z P:z S P:y P:z S P:z P:y S P:x P:x P:z P:x S S P:z P:x P:y P:y S -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -7.230 -5.426 -5.426 -7.230 -6.626 0.67 1.00 1.00 0.67 1.00 1.00 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 1.00 1.00 1.00 0.67 0.67 1.00 1.00 261 192 177 252 162 169 170 253 258 250 197 260 249 188 246 256 174 260 252 247 257 195 194 265 256 247 265 183 C H H C H H H C C C H C C H C C H C C C C H H N C C N H -9.137 2.00 281 A 3.43 2.66 2.66 2.47 2.43 2.07 2.07 1.79 1.67 1.57 1.54 1.48 1.42 1.38 1.32 1.28 1.28 1.25 1.23 1.18 1.08 1.06 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 P:z P:y P:z P:z P:z P:y S S P:x P:y P:z P:y S S P:z D:xy P:z P:y P:x P:z D:xy S P:x S -9.204 -9.204 -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 -5.426 -6.626 -6.626 -5.426 -4.627 -9.204 -5.426 -9.204 -9.204 -4.627 -6.626 -9.204 -6.626 1.33 1.33 0.67 0.67 0.67 1.33 1.00 1.00 1.33 1.33 1.33 0.67 1.00 1.00 0.67 0.80 1.33 0.67 1.33 1.33 0.80 1.00 1.33 1.00 40 41 221 225 229 39 123 103 30 33 26 226 122 94 220 7 27 228 26 34 5 112 40 113 O O C C C O H H O O O C H H C W O C O O W H O H -9.125 2.00 282 A 3.61 3.15 2.14 2.11 1.99 1.95 1.94 1.73 1.32 1.03 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:y P:x P:y P:y P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 32 36 25 22 35 19 40 33 20 O O O O O O O O O O -9.110 2.00 283 A 3.17 3.00 2.81 2.70 2.63 2.19 2.06 2.04 1.73 1.73 1.69 1.60 1.59 1.54 1.50 1.41 1.39 1.14 1.10 1.08 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x S P:z P:z S S P:y P:y P:x S P:z P:x D:x2-y2 P:x P:x P:x P:y P:z S -9.204 -5.426 -5.426 -9.204 -6.626 -9.204 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -5.426 -6.626 1.33 0.67 0.67 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.67 1.00 40 218 226 27 98 41 30 114 99 31 35 22 90 32 26 6 19 21 25 46 218 116 O C C O H O O H H O O O H O O W O O O O C H -9.105 2.00 284 A 2.41 2.07 1.97 1.95 1.50 1.27 1.23 1.20 1.17 1.17 1.13 1.13 1.09 1.08 1.07 1.07 1.04 1.03 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 1 1 1 1 1 P:y P:z P:y P:x P:x P:z P:y P:z P:z D:xz P:z P:y P:z P:y P:x P:y D:yz S D:x2-y2 P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -4.627 -6.626 -4.627 -5.426 -9.204 -5.426 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 1.33 0.67 1.33 1.33 1.33 0.80 1.00 0.80 0.67 1.33 0.67 38 23 28 33 31 37 19 35 21 9 221 21 206 37 15 27 2 72 12 212 29 225 O O O O O O O O O W C O C O O O W H W C O C -9.091 2.00 285 A 2.88 2.71 2.52 2.47 2.18 2.15 2.15 2.14 2.08 2.05 1.96 1.96 1.90 1.79 1.75 1.60 1.43 1.38 1.22 1.16 1.13 1.13 1.10 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z P:x P:y P:y P:z D:z2 P:x P:x D:z2 P:z P:x D:z2 P:y P:x P:y P:z P:y P:y D:yz P:z P:x P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 34 19 35 20 40 36 25 51 5 36 28 2 26 33 4 14 24 26 35 37 42 13 52 39 33 17 O O O O O O O O W O O W O O W O O O O O O W O O O O -9.057 2.00 286 A 8.38 7.14 5.62 5.53 5.33 3.57 3.12 3.11 2.82 2.77 2.73 2.41 2.02 1.83 1.78 1.55 1.50 1.45 1.45 1.25 1.23 1.14 1.12 1.08 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:z S S P:x S S S S P:x P:x P:x P:z P:y P:y S S P:y P:z P:x S P:y P:z -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 4.695 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 237 159 241 145 245 148 154 239 136 149 160 161 241 245 243 241 241 244 140 158 245 243 237 144 242 239 C H C H C H H C H H H H C C C C C C H H C C C H C C -9.050 2.00 287 A 3.15 2.90 2.57 2.28 2.20 2.01 1.97 1.75 1.45 1.45 1.45 1.42 1.41 1.33 1.25 1.14 1.11 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:y P:z P:y P:x P:z S S P:y P:z S P:z S S P:x D:z2 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -6.626 -6.626 -5.426 -5.426 -6.626 -9.204 -6.626 -6.626 -9.204 -4.627 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.00 1.00 0.67 0.67 1.00 1.33 1.00 1.00 1.33 0.80 38 38 41 39 234 28 43 37 22 134 135 242 237 126 36 159 152 28 3 O O O O C O O O O H H C C H O H H O W -9.018 2.00 288 A 3.15 2.21 1.80 1.79 1.78 1.76 1.61 1.60 1.52 1.46 1.42 1.42 1.40 1.34 1.26 1.24 1.24 1.18 1.18 1.18 1.14 1.12 1.11 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:x P:y P:y S P:z S S S S P:z S S P:y P:y P:x P:z S P:y S S S P:y -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 228 103 220 215 239 235 145 216 122 136 92 118 221 113 114 218 220 219 225 91 227 125 123 100 243 C H C C C C H C H H H H C H H C C C C H C H H H C -8.999 2.00 289 A 2.66 2.54 2.40 2.35 1.43 1.36 1.26 1.24 1.21 1.21 1.08 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:y S P:y P:z P:z P:y P:y S P:z S -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -9.204 -9.204 -6.626 -5.426 -6.626 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.33 1.33 1.00 0.67 1.00 145 136 239 235 154 243 240 244 33 48 155 228 148 H H C C H C C C O O H C H -8.987 2.00 290 A 4.41 3.47 3.46 3.17 2.98 2.36 1.85 1.74 1.53 1.45 1.44 1.33 1.18 1.11 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S P:z S P:z P:z S P:y P:y P:x P:x S P:y P:y -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 -6.626 -9.204 -9.204 -6.626 -5.426 -5.426 -9.204 -5.426 -6.626 -5.426 -9.204 0.67 0.67 1.00 0.67 1.00 1.33 1.00 1.33 1.33 1.00 0.67 0.67 1.33 0.67 1.00 0.67 1.33 206 212 63 201 72 24 57 34 46 60 213 210 40 201 73 205 31 C C H C H O H O O H C C O C H C O -8.972 2.00 291 A 5.90 5.82 5.10 4.87 4.30 3.14 2.78 2.57 2.03 1.89 1.72 1.57 1.34 1.32 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:z P:z S P:y P:y S S S S P:x P:y S -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 183 256 175 252 260 194 252 256 182 192 174 193 260 260 166 H C H C C H C C H H H H C C H -8.963 2.00 292 A 3.54 2.23 2.14 2.02 1.90 1.85 1.80 1.80 1.72 1.71 1.64 1.64 1.42 1.40 1.36 1.32 1.27 1.23 1.21 1.14 1.10 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z S S P:z P:y P:z S P:z S P:z S P:z P:z P:y P:x S P:x S -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 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 1.00 63 80 58 78 206 256 79 183 210 199 252 175 212 62 260 54 203 201 203 201 57 212 84 H H H H C C H H C C C H C H C H C C C C H C H -8.947 2.00 293 A 2.56 2.14 2.08 1.95 1.69 1.60 1.56 1.55 1.52 1.50 1.45 1.41 1.38 1.35 1.32 1.24 1.23 1.12 1.07 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:x P:x P:x P:z P:y P:z P:x P:y P:z S S P:x P:y P:x P:x -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 -5.426 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 0.67 19 33 25 34 239 33 32 22 35 36 42 27 47 145 144 30 51 52 243 O O O O C O O O O O O O O H H O O O C -8.938 2.00 294 A 3.79 3.32 2.59 2.50 1.60 1.56 1.54 1.53 1.47 1.44 1.35 1.33 1.31 1.29 1.24 1.16 1.16 1.12 1.10 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 P:y P:y P:z P:x P:y P:y S P:y P:x P:x P:x P:z P:z D:z2 P:z P:z P:x P:z P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.67 1.33 1.33 1.33 1.33 1.33 25 37 40 39 23 36 183 35 29 27 26 36 41 10 28 256 38 26 29 46 53 O O O O O O H O O O O O O W O C O O O O O -8.912 2.00 295 A 7.92 5.44 5.43 3.54 2.49 1.74 1.60 1.40 1.29 1.26 1.23 1.20 1.15 1.12 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:x S P:x S P:z P:y P:y S S P:y P:x P:z P:z -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 -5.426 -5.426 -6.626 -6.626 -9.204 -5.426 -9.204 -9.204 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.33 0.67 0.67 1.00 1.00 1.33 0.67 1.33 1.33 144 153 239 243 145 231 154 24 231 239 63 137 34 235 34 42 H H C C H C H O C C H H O C O O -8.908 2.00 296 A 8.29 8.07 5.62 5.22 4.88 3.66 3.46 3.42 2.62 1.67 1.45 1.06 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S P:x P:y P:y P:x P:y -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -9.204 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.33 112 113 225 124 125 104 105 229 225 229 221 29 H H C H H H H C C C C O -8.898 2.00 297 A 3.27 2.97 2.34 2.23 2.15 1.93 1.75 1.73 1.69 1.61 1.51 1.50 1.39 1.35 1.25 1.12 1.11 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 S S P:x P:x P:z S S P:y S P:y P:z S S P:x P:z S S P:y S P:x P:y -6.626 -6.626 -9.204 -5.426 -9.204 -6.626 -6.626 -9.204 -6.626 -9.204 -9.204 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 -6.626 -9.204 -9.204 1.00 1.00 1.33 0.67 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 0.67 0.67 1.00 1.00 1.33 1.00 1.33 1.33 112 113 41 225 34 124 125 29 104 27 21 171 105 229 250 163 174 53 170 16 43 H H O C O H H O H O O H H C C H H O H O O -8.896 2.00 298 A 6.50 3.47 2.53 2.27 2.20 2.19 1.94 1.81 1.75 1.62 1.58 1.42 1.42 1.33 1.32 1.32 1.19 1.06 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:x P:x P:x P:x P:y S P:z P:x P:z D:x2-y2 P:z P:z P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 31 21 31 53 34 46 32 41 24 53 63 36 34 41 6 27 46 21 14 21 O O O O O O O O O O H O O O W O O O O O -8.888 2.00 299 A 3.83 2.82 2.34 2.27 2.08 1.90 1.70 1.57 1.44 1.31 1.22 1.21 1.20 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:y P:x P:z P:y P:z P:y P:z D:xz P:y S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -6.626 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.00 32 41 31 38 49 31 18 42 50 27 32 36 9 34 144 O O O O O O O O O O O O W O H -8.864 2.00 300 A 8.29 4.56 2.65 2.47 2.30 2.23 1.82 1.48 1.39 1.36 1.34 1.27 1.19 1.16 1.15 1.14 1.13 1.12 1.11 1.09 1.09 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 P:x P:x P:y P:y P:y P:z P:z P:y P:x S P:y P:x P:z P:x D:xz P:z P:x P:x P:z P:x S P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -5.426 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -5.426 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.67 0.80 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.67 30 20 50 39 30 39 51 29 39 182 33 29 40 256 10 36 38 37 17 31 193 49 260 O O O O O O O O O H O O O C W O O O O O H O C -8.862 2.00 301 A 2.36 2.13 1.82 1.54 1.37 1.34 1.34 1.32 1.20 1.14 1.13 1.09 1.06 1.06 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:x P:z P:z P:y P:z P:x S P:x P:z P:z S P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 -9.204 -5.426 -5.426 -6.626 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 0.67 0.67 1.00 1.33 36 27 37 51 14 43 211 51 34 22 60 30 205 250 186 18 O O O O O O C O O O H O C C H O -8.851 2.00 302 A 2.23 2.13 2.00 1.92 1.65 1.49 1.36 1.30 1.29 1.17 1.16 1.14 1.08 1.07 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x S P:x P:y S P:y P:x P:z P:x P:z P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 28 18 20 84 22 35 62 48 47 22 52 45 53 30 14 O O O O H O O H O O O O O O O O -8.846 2.00 303 A 2.96 2.91 2.49 1.93 1.84 1.73 1.66 1.63 1.36 1.19 1.18 1.07 1.05 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z S P:x S P:y P:y P:x S P:z P:x P:x P:z S -9.204 -6.626 -9.204 -6.626 -9.204 -6.626 -9.204 -5.426 -9.204 -6.626 -9.204 -5.426 -9.204 -9.204 -6.626 1.33 1.00 1.33 1.00 1.33 1.00 1.33 0.67 1.33 1.00 1.33 0.67 1.33 1.33 1.00 37 149 42 161 39 148 23 241 38 160 39 241 36 33 141 O H O H O H O C O H O C O O H -8.804 2.00 304 A 1.84 1.67 1.63 1.58 1.52 1.48 1.39 1.36 1.30 1.30 1.28 1.26 1.20 1.18 1.17 1.17 1.08 1.06 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:z S P:z P:y S P:y P:z P:z D:yz P:y S P:y P:y P:z P:y S -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -9.204 -5.426 -9.204 -4.627 -5.426 -6.626 -9.204 -9.204 -9.204 -9.204 -6.626 1.33 0.67 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 0.67 1.33 0.80 0.67 1.00 1.33 1.33 1.33 1.33 1.00 38 211 26 25 42 86 49 35 60 44 205 44 4 230 59 30 16 41 32 69 O C O O O H O O H O C O W C H O O O O H -8.794 2.00 305 A 3.22 2.94 2.48 1.78 1.55 1.53 1.48 1.36 1.29 1.26 1.26 1.24 1.23 1.13 1.07 1.04 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:x P:x S P:x P:z D:x2-y2 D:x2-y2 P:z S P:z P:x P:x P:x P:x P:y P:y -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -9.204 -9.204 -4.627 -4.627 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 0.80 0.80 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 23 182 30 49 193 22 29 10 12 38 183 49 28 29 48 52 36 28 O O H O O H O O W W O H O O O O O O O -8.785 2.00 306 A 4.91 3.59 2.70 2.67 2.51 2.24 2.07 1.99 1.70 1.67 1.49 1.35 1.28 1.27 1.12 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y S P:y P:x S S S P:z P:x P:y P:x P:y P:y P:y P:x -6.626 -6.626 -6.626 -5.426 -6.626 -9.204 -5.426 -6.626 -6.626 -6.626 -9.204 -9.204 -5.426 -9.204 -5.426 -5.426 -9.204 -5.426 1.00 1.00 1.00 0.67 1.00 1.33 0.67 1.00 1.00 1.00 1.33 1.33 0.67 1.33 0.67 0.67 1.33 0.67 149 148 161 241 141 37 241 160 182 140 22 20 245 18 256 246 23 245 H H H C H O C H H H O O C O C C O C -8.775 2.00 307 A 4.63 3.61 2.79 2.73 2.27 2.03 1.97 1.97 1.94 1.68 1.54 1.51 1.47 1.43 1.36 1.16 1.14 1.12 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:y S P:y S P:y P:x P:x S S S P:y P:y S P:x P:y -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -9.204 -5.426 1.00 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 1.00 1.33 0.67 182 149 193 148 183 256 141 241 161 246 241 256 160 163 140 260 252 194 47 248 H H H H H C H C H C C C H H H C C H O C -8.763 2.00 308 A 2.19 2.14 1.83 1.62 1.58 1.52 1.44 1.36 1.36 1.35 1.33 1.25 1.19 1.13 1.06 1.05 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:z S P:y P:y P:x D:yz P:x P:z P:x D:z2 P:z P:y P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 22 47 51 39 41 182 23 53 19 7 27 36 29 2 28 18 53 28 O O O O O H O O O W O O O W O O O O -8.744 2.00 309 A 6.07 4.16 3.57 2.96 2.47 2.28 1.87 1.82 1.47 1.31 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S P:x P:y S P:x P:y P:y P:y -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -9.204 -6.626 -5.426 -9.204 -9.204 -9.204 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.00 0.67 1.33 1.33 1.33 84 201 71 62 83 206 52 70 212 20 24 28 H C H H H C O H C O O O -8.738 2.00 310 A 5.48 3.76 3.75 3.45 2.25 2.23 1.67 1.54 1.51 1.42 1.40 1.38 1.34 1.20 1.16 1.16 1.12 1.06 1.02 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:z P:x P:x D:xy P:y S P:x P:y P:x P:y P:y P:x P:y P:x -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -9.204 -5.426 -4.627 -5.426 -6.626 -9.204 -9.204 -9.204 -5.426 -5.426 -5.426 -9.204 -5.426 0.67 0.67 0.67 1.00 1.00 0.67 1.33 0.67 0.80 0.67 1.00 1.33 1.33 1.33 0.67 0.67 0.67 1.33 0.67 203 204 205 76 68 210 38 200 12 199 84 45 52 52 207 203 199 37 201 C C C H H C O C W C H O O O C C C O C -8.711 2.00 311 A 3.07 2.64 1.90 1.71 1.59 1.43 1.33 1.31 1.30 1.30 1.24 1.22 1.11 1.11 1.07 1.01 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:x P:y P:x P:y P:z P:x P:y P:z P:z P:y P:x P:z -5.426 -5.426 -9.204 -5.426 -9.204 -9.204 -5.426 -5.426 -9.204 -9.204 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 0.67 0.67 1.33 0.67 1.33 1.33 0.67 0.67 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 222 226 52 203 47 50 204 226 51 31 222 214 45 43 32 28 C C O C O O C C O O C C O O O O -8.696 2.00 312 A 5.09 3.10 2.60 2.49 2.15 2.12 1.81 1.78 1.72 1.60 1.54 1.54 1.45 1.41 1.30 1.27 1.23 1.14 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:y P:x P:x S P:y P:z P:y P:z S S P:z S P:x P:z P:z -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -9.204 -6.626 -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -9.204 -6.626 -9.204 -5.426 -9.204 1.00 1.00 0.67 1.00 0.67 0.67 1.33 1.00 0.67 0.67 0.67 1.33 1.00 1.00 1.33 1.00 1.33 0.67 1.33 83 70 201 84 205 201 39 67 208 207 206 45 86 59 38 71 28 211 15 H H C H C C O H C C C O H H O H O C O -8.684 2.00 313 A 2.48 2.27 2.16 2.06 1.93 1.62 1.54 1.52 1.44 1.43 1.35 1.33 1.32 1.29 1.17 1.17 1.10 1.07 1.06 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 P:y S P:z P:z P:z P:x P:y P:x P:z S S P:y P:x S P:x S P:y P:x P:y P:z P:y -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -9.204 -5.426 -5.426 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.33 0.67 0.67 205 67 226 222 207 203 203 204 42 86 76 222 199 59 210 87 226 200 43 211 200 C H C C C C C C O H H C C H C H C C O C C -8.667 2.00 314 A 2.80 2.67 2.08 2.05 2.04 1.89 1.85 1.71 1.59 1.55 1.36 1.36 1.26 1.22 1.21 1.15 1.11 1.06 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:y P:y P:y P:y P:y S P:y P:z P:z P:y P:z S P:x P:x P:y P:y -5.426 -5.426 -9.204 -5.426 -5.426 -9.204 -9.204 -5.426 -5.426 -6.626 -5.426 -9.204 -5.426 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 0.67 0.67 1.33 0.67 0.67 1.33 1.33 0.67 0.67 1.00 0.67 1.33 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 222 226 46 226 222 46 48 234 242 150 230 49 214 43 51 107 47 37 42 49 C C O C C O O C C H C O C O O H O O O O -8.665 2.00 315 A 7.63 5.44 4.24 4.04 2.59 2.59 2.34 2.22 1.83 1.78 1.71 1.65 1.52 1.51 1.49 1.37 1.37 1.31 1.13 1.08 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 2 1 1 P:x P:x P:x S P:x P:y S S P:y P:y P:x S P:z P:y S P:y S P:y P:x P:z P:x P:z P:y -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -9.204 4.695 -5.426 -5.426 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.33 0.67 1.00 0.67 1.00 0.67 0.67 1.33 0.00 0.67 0.67 258 254 261 187 257 249 83 195 201 261 250 176 51 253 70 206 197 208 246 42 254 209 212 C C C H C C H H C C C H O C H C H C C O C C C -8.649 2.00 316 A 4.31 3.51 2.68 2.65 2.64 2.51 2.12 1.87 1.43 1.37 1.30 1.29 1.16 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:y P:y P:x P:y P:x P:x P:y P:x P:z S P:y S -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -9.204 -9.204 -5.426 -5.426 -6.626 -5.426 -6.626 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.33 1.33 0.67 0.67 1.00 0.67 1.00 83 201 70 208 206 258 212 254 53 50 261 209 55 210 187 H C H C C C C C O O C C H C H -8.573 2.00 317 A 5.27 5.13 5.09 4.63 4.48 4.47 4.20 3.21 3.00 2.51 2.49 2.07 1.85 1.70 1.39 1.22 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 P:y P:x S P:y P:x S P:x S P:x P:y S S S S P:z P:x P:z S P:x -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 0.67 0.67 1.00 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 0.67 253 258 177 261 254 196 261 168 257 249 169 176 167 174 249 252 257 197 260 C C H C C H C H C C H H H H C C C H C -8.483 2.00 318 A 9.81 7.14 5.98 4.12 3.87 3.41 2.92 2.26 2.10 2.09 1.89 1.38 1.31 1.29 1.25 1.23 1.22 1.16 1.13 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S P:x P:x S P:x P:z S S P:y P:z P:z S P:z P:y P:z P:x P:y P:y P:z P:z P:y -6.626 -5.426 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 4.695 -9.204 -5.426 -5.426 -5.426 -5.426 1.00 0.67 0.67 1.00 0.67 1.33 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.00 1.33 0.67 0.67 0.67 0.67 115 218 226 116 222 53 106 119 226 226 227 101 223 222 219 222 42 227 222 214 218 H C C H C O H H C C C H C C C C O C C C C -8.471 2.00 319 A 9.27 7.82 6.11 4.85 4.43 1.68 1.60 1.50 1.41 1.41 1.20 1.17 1.04 1.02 1 1 1 1 1 1 1 1 1 2 1 1 1 2 P:z P:z S P:z S P:y S P:y S P:z P:z P:x P:z P:z -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 -6.626 -9.204 -6.626 4.695 -9.204 -5.426 -9.204 4.695 0.67 0.67 1.00 0.67 1.00 1.33 1.00 1.33 1.00 0.00 1.33 0.67 1.33 0.00 227 223 101 219 119 49 100 43 109 223 53 223 51 227 C C H C H O H O H C O C O C -8.450 2.00 320 A 5.03 4.86 3.19 3.11 3.05 2.73 2.70 2.60 2.47 2.43 2.28 2.16 2.07 2.05 2.04 1.84 1.80 1.58 1.50 1.33 1.15 1.14 1.12 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 S S P:z P:z P:y P:z S P:z P:y P:y S P:z P:z S S P:y P:y P:x P:z P:x S S P:z P:z -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 89 77 204 199 213 203 76 227 203 198 64 223 51 101 73 204 202 203 219 204 119 80 238 242 H H C C C C H C C C H C O H H C C C C C H H C C -8.437 2.00 321 A 8.08 7.85 3.48 3.18 2.67 2.38 2.34 2.22 1.94 1.58 1.54 1.32 1.23 1.20 1.18 1.12 1.11 1.09 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 2 1 P:z P:z P:y P:z P:x P:z P:y P:z S P:z P:z P:y D:x2-y2 P:x S P:z P:y S P:z P:z P:y -5.426 -5.426 -9.204 -5.426 -9.204 -5.426 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -4.627 -9.204 -6.626 -5.426 -9.204 -6.626 -5.426 4.695 -9.204 0.67 0.67 1.33 0.67 1.33 0.67 1.33 1.33 1.00 1.33 1.33 1.33 0.80 1.33 1.00 0.67 1.33 1.00 0.67 0.00 1.33 238 242 44 230 44 234 26 44 143 42 50 51 4 53 150 227 35 135 223 238 48 C C O C O C O O H O O O W O H C O H C C O -8.425 2.00 322 A 7.09 3.35 2.72 2.52 2.37 2.31 2.19 2.10 1.95 1.88 1.83 1.83 1.80 1.77 1.62 1.49 1.23 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z S P:y P:x S P:x P:y P:x S P:x P:x D:xy P:y P:x P:z P:y -9.204 -9.204 -9.204 -6.626 -9.204 -5.426 -6.626 -5.426 -9.204 -9.204 -6.626 -9.204 -5.426 -4.627 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.00 1.33 0.67 1.00 0.67 1.33 1.33 1.00 1.33 0.67 0.80 1.33 1.33 1.33 1.33 48 48 48 115 47 226 107 218 20 50 114 46 222 8 45 43 49 24 O O O H O C H C O O H O C W O O O O -8.411 2.00 323 A 3.03 3.01 2.56 2.43 2.30 2.22 2.20 2.08 1.98 1.89 1.68 1.61 1.56 1.54 1.49 1.23 1.08 1.07 1.06 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 P:z P:z S P:y P:z S P:y P:x P:x P:x S P:x P:x P:y P:x P:z P:y D:x2-y2 P:z P:y P:x -5.426 -5.426 -6.626 -9.204 -9.204 -6.626 -9.204 -9.204 -5.426 -9.204 -6.626 -5.426 -9.204 -9.204 -5.426 -5.426 -9.204 -4.627 -5.426 -9.204 -9.204 0.67 0.67 1.00 1.33 1.33 1.00 1.33 1.33 0.67 1.33 1.00 0.67 1.33 1.33 0.67 0.67 1.33 0.80 0.67 1.33 1.33 238 242 107 51 53 114 48 53 226 44 115 222 50 42 218 230 35 4 234 53 49 C C H O O H O O C O H C O O C C O W C O O -8.388 2.00 324 A 3.22 3.06 2.72 2.57 2.46 2.03 2.03 1.89 1.85 1.82 1.67 1.66 1.54 1.42 1.17 1.15 1.11 1.09 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:x P:z P:y P:z P:z P:y P:x D:z2 P:z P:z P:z P:z P:z S D:xy P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -4.627 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.00 0.80 1.33 44 49 47 47 42 27 44 50 48 45 52 12 46 21 42 41 34 107 4 51 O O O O O O O O O O O W O O O O O H W O -8.379 2.00 325 A 4.19 4.17 3.23 2.82 2.35 2.33 2.17 1.89 1.67 1.48 1.44 1.41 1.30 1.20 1.11 1.11 1.11 1.07 1.06 1.06 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:x P:z P:y P:z P:z P:z P:x S P:x P:x P:z S D:xz P:x D:z2 S P:x S -5.426 -5.426 -9.204 -9.204 -9.204 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 -9.204 -5.426 -9.204 -6.626 -4.627 -9.204 -4.627 -6.626 -9.204 -6.626 0.67 0.67 1.33 1.33 1.33 0.67 1.33 0.67 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.00 0.80 1.33 0.80 1.00 1.33 1.00 238 242 46 51 49 230 52 234 53 47 47 151 44 242 50 107 9 42 13 114 53 142 C C O O O C O C O O O H O C O H W O W H O H -8.366 2.00 326 A 11.57 2.78 2.39 2.32 2.25 1.45 1.39 1.29 1.25 1.23 1.14 1.13 1.12 1.10 1.06 1.05 1.02 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:x P:x P:y P:z D:yz P:x S S P:z P:y P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 42 42 46 49 50 52 44 51 2 40 119 197 48 48 43 44 51 O O O O O O O O W O H H O O O O O -8.351 2.00 327 A 3.53 3.44 3.32 3.05 2.75 2.56 2.42 2.36 2.10 1.90 1.83 1.80 1.73 1.67 1.60 1.50 1.41 1.40 1.18 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:z D:xz P:z P:z P:x P:x P:y D:xz P:y P:x P:z P:x P:z P:z P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 45 43 51 49 47 3 18 46 43 47 43 5 49 53 36 49 28 38 45 227 O O O O O W O O O O O W O O O O O O O C -8.345 2.00 328 A 4.16 4.11 3.30 3.26 3.20 3.04 2.40 1.61 1.40 1.36 1.32 1.24 1.08 1.03 1.02 1.01 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:x P:z P:y D:xy D:z2 P:z P:y P:y D:xy P:x S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -6.626 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.00 50 43 52 50 45 51 49 47 5 11 53 44 50 3 32 173 O O O O O O O O W W O O O W O H -8.320 2.00 329 A 5.78 2.74 2.62 2.60 2.46 2.41 1.97 1.72 1.64 1.57 1.51 1.38 1.28 1.28 1.22 1.21 1.14 1.11 1.09 1.06 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:z P:y S P:z P:z P:y P:x P:z S P:z P:x P:z P:z P:z D:xy P:x S P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -6.626 -9.204 -5.426 -9.204 -9.204 -5.426 -4.627 -9.204 -6.626 -5.426 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.67 1.00 1.33 0.67 1.33 1.33 0.67 0.80 1.33 1.00 0.67 46 43 51 49 49 44 89 50 46 50 42 204 77 53 203 47 16 199 6 48 107 204 O O O O O O H O O O O C H O C O O C W O H C -8.298 2.00 330 A 6.38 6.20 4.96 4.50 3.64 1.55 1.41 1.40 1.30 1.28 1.17 1.17 1.16 1.13 1.10 1.10 1.02 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S P:y P:x P:z S P:z P:z S P:y P:y S P:x P:x -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 -9.204 4.695 -6.626 -9.204 -5.426 -6.626 -5.426 -5.426 -6.626 -9.204 -9.204 0.67 0.67 1.00 0.67 1.00 1.33 1.33 0.00 1.00 1.33 0.67 1.00 0.67 0.67 1.00 1.33 1.33 251 259 191 255 173 47 44 255 187 52 258 178 258 254 188 52 43 C C H C H O O C H O C H C C H O O -8.267 2.00 331 A 7.25 4.42 4.04 2.88 2.36 2.28 1.54 1.47 1.38 1.36 1.35 1.23 1.23 1.20 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:y P:x P:x P:z P:y P:x D:x2-y2 P:z P:x P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 45 47 52 45 52 43 30 46 50 48 12 48 39 29 46 52 O O O O O O O O O O W O O O O O -8.253 2.00 332 A 6.03 5.59 5.54 5.52 5.12 4.66 4.20 3.49 3.24 3.11 2.52 1.95 1.88 1.65 1.58 1.09 1.04 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S P:x P:z S P:z S P:x P:z P:x P:x P:x S P:x S S P:y S P:z P:x -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -9.204 -6.626 4.695 4.695 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.33 1.00 0.00 0.00 156 242 236 151 244 138 234 240 238 244 240 150 236 131 143 45 142 240 238 H C C H C H C C C C C H C H H O H C C -8.240 2.00 333 A 4.52 3.60 3.51 3.29 3.11 3.04 2.73 2.30 2.29 2.03 1.91 1.62 1.60 1.48 1.44 1.40 1.37 1.34 1.15 1.12 1.11 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S S P:y P:y P:z S P:z P:x P:z P:x P:x P:y P:x S P:z P:y S P:y P:y P:z -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 0.67 1.00 1.00 1.00 1.00 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 0.67 227 118 119 109 178 219 223 254 188 258 261 257 258 257 254 254 100 261 200 170 205 250 250 C H H H H C C C H C C C C C C C H C C H C C C -8.216 2.00 334 A 6.86 5.47 4.66 4.38 4.04 3.73 2.02 1.73 1.53 1.46 1.30 1.12 1.11 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y S S S P:y P:y S S P:z S P:z P:z P:y P:x P:z -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -9.204 4.695 -5.426 -5.426 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 0.00 0.67 0.67 227 119 118 109 219 223 178 100 254 188 258 47 223 261 257 C H H H C C H H C H C O C C C -8.210 2.00 335 A 3.70 3.28 3.04 2.69 2.21 2.20 2.07 2.01 1.79 1.71 1.64 1.57 1.55 1.49 1.36 1.28 1.25 1.23 1.16 1.15 1.04 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 S S P:z S P:y P:z P:y S P:z S S P:y S S P:x P:x -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -9.204 -9.204 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -9.204 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 1.33 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.33 200 205 251 259 255 191 82 244 173 211 51 48 138 240 147 60 240 67 139 205 51 C C C C C H H C H C O O H C H H C H H C O -8.195 2.00 336 A 2.48 2.35 2.30 2.21 2.02 1.96 1.85 1.79 1.67 1.63 1.54 1.53 1.44 1.44 1.44 1.37 1.23 1.22 1.16 1.11 1.03 1.01 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y S P:y S S P:z S S P:y P:z P:z P:y S P:x S P:y P:y S P:z P:z P:z P:y -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -5.426 -5.426 -6.626 -9.204 -9.204 -5.426 -5.426 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.33 1.00 0.67 0.67 1.00 1.33 1.33 0.67 0.67 106 244 240 102 228 116 147 240 146 139 224 228 224 236 157 50 138 200 244 158 51 48 226 205 H C C H C H H C H H C C C C H O H C C H O O C C -8.177 2.00 337 A 4.79 4.24 2.92 2.03 2.00 1.91 1.90 1.87 1.66 1.55 1.34 1.27 1.22 1.15 1.13 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:y P:z S P:y P:z P:z S S P:y S P:y P:x S S -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 1.00 1.00 228 102 224 240 220 120 220 224 228 147 187 236 146 244 44 158 139 C H C C C H C C C H H C H C O H H -8.162 2.00 338 A 4.32 4.12 2.58 2.30 2.07 2.01 1.76 1.60 1.52 1.47 1.42 1.38 1.30 1.14 1.13 1.04 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:z P:y S S S P:z S P:z P:y P:z P:z P:x S P:x S -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 228 102 107 220 224 187 120 114 224 99 257 220 261 228 222 95 255 181 C H H C C H H H C H C C C C C H C H -8.144 2.00 339 A 6.94 6.07 5.10 4.81 4.43 3.89 3.72 3.40 3.35 2.62 2.56 2.53 2.35 2.30 2.27 2.20 2.09 2.01 1.87 1.55 1.43 1.40 1.30 1.11 1.09 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y S S P:y P:x S P:z P:x S S P:y P:y P:x S P:x S P:z P:y P:z S P:x S P:y P:x P:y P:x P:x -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -7.230 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 4.695 -5.426 -5.426 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.00 0.67 0.67 198 85 73 202 202 74 204 213 76 66 213 262 211 68 205 78 203 199 199 65 200 61 207 209 198 204 199 C H H C C H C C H H C N C H C H C C C H C H C C C C C -8.139 2.00 340 A 2.03 1.87 1.80 1.74 1.67 1.64 1.61 1.58 1.54 1.54 1.51 1.50 1.39 1.25 1.22 1.17 1.15 1.03 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 P:y S P:y P:y P:y P:y P:y P:x P:z P:x P:z P:y P:z P:z P:x P:y P:x D:x2-y2 P:z P:x P:z -5.426 -6.626 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 0.67 1.00 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 228 120 220 22 32 36 18 25 19 53 37 224 23 20 31 44 43 9 40 21 34 C H C O O O O O O O O C O O O O O W O O O -8.127 2.00 341 A 2.11 1.72 1.53 1.34 1.31 1.30 1.17 1.15 1.09 1.06 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x S S S S P:x P:x P:x P:x P:z -9.204 -9.204 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -9.204 -5.426 -9.204 -5.426 -5.426 1.33 1.33 0.67 0.67 1.00 1.00 1.00 1.00 1.33 0.67 1.33 0.67 0.67 49 51 255 259 187 66 181 106 52 261 43 251 257 O O C C H H H H O C O C C -8.104 2.00 342 A 7.52 6.42 5.76 5.41 5.07 4.62 3.82 3.78 2.93 2.28 2.16 1.88 1.70 1.54 1.46 1.41 1.35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x S P:x P:x P:x S P:x S P:x P:x S S P:z S S S P:x -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -7.230 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 4.695 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 234 151 242 238 240 156 244 146 236 264 157 143 236 152 142 150 238 C H C C C H C H C N H H C H H H C -8.094 2.00 343 A 2.03 1.81 1.59 1.48 1.44 1.44 1.37 1.37 1.36 1.31 1.14 1.13 1.12 1.10 1.10 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S S P:x S S P:x P:y P:y P:y P:y P:y P:y P:y P:x P:z -5.426 -6.626 -5.426 -6.626 -6.626 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -5.426 -9.204 0.67 1.00 0.67 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 1.33 244 142 240 138 146 26 152 157 35 27 46 38 238 53 36 28 261 29 C H C H H O H H O O O O C O O O C O -8.078 2.00 344 A 2.73 2.64 2.53 2.32 1.75 1.71 1.60 1.39 1.33 1.31 1.27 1.27 1.27 1.18 1.17 1.12 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:y P:z S P:z P:y S P:x S P:z P:x S P:y P:z S S P:x -6.626 -5.426 -6.626 -9.204 -5.426 -6.626 -5.426 -9.204 -6.626 -5.426 -6.626 -9.204 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 1.00 0.67 1.00 1.33 0.67 1.00 0.67 1.33 1.00 0.67 1.00 1.33 0.67 1.00 0.67 0.67 1.00 1.00 1.33 61 202 65 49 198 180 213 47 64 211 75 48 205 189 255 204 68 76 42 H C H O C H C O H C H O C H C C H H O -8.068 2.00 345 A 3.06 3.06 2.89 2.10 2.09 2.08 1.91 1.87 1.85 1.55 1.38 1.36 1.29 1.28 1.21 1.17 1.16 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S P:x P:z P:y P:x S S S S P:z S P:z P:y P:x P:y -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -9.204 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -9.204 0.67 1.00 0.67 1.00 0.67 0.67 1.33 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.33 211 68 251 191 205 255 44 200 180 61 117 189 259 108 202 204 227 42 C H C H C C O C H H H H C H C C C O -8.048 2.00 346 A 2.36 1.82 1.74 1.66 1.63 1.45 1.45 1.25 1.14 1.12 1.09 1.08 1.06 1.06 1.05 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z S P:y S P:y S P:y P:x P:x S P:y P:z P:x S S S -9.204 -9.204 -9.204 -6.626 -9.204 -6.626 -5.426 -6.626 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -5.426 -6.626 -6.626 -6.626 1.33 1.33 1.33 1.00 1.33 1.00 0.67 1.00 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.00 1.00 1.00 47 44 52 180 42 142 238 143 49 33 38 152 52 50 251 189 173 150 O O O H O H C H O O O H O O C H H H -8.036 2.00 347 A 2.89 2.77 2.72 2.44 2.42 2.33 2.31 1.78 1.55 1.55 1.50 1.42 1.36 1.36 1.34 1.30 1.26 1.19 1.19 1.14 1.14 1.13 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 S S P:x S P:x S P:x P:x S S P:x S P:y P:x P:x P:y S S S S S P:z P:y P:y S P:y -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -9.204 -5.426 -6.626 -5.426 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.33 1.00 1.00 1.00 1.00 1.00 0.67 1.33 0.67 1.00 0.67 117 68 211 108 228 66 227 224 120 110 200 78 204 205 223 45 89 118 121 109 178 204 43 211 69 200 H H C H C H C C H H C H C C C O H H H H H C O C H C -8.018 2.00 348 A 3.83 3.65 3.49 2.12 2.03 2.03 2.00 1.97 1.85 1.76 1.47 1.38 1.35 1.31 1.29 1.23 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S P:y P:x P:z S P:y P:z P:y P:z S P:z P:y S D:z2 -6.626 -5.426 -6.626 -6.626 -9.204 -5.426 -5.426 -6.626 -9.204 -9.204 -9.204 -5.426 -6.626 -9.204 -9.204 -6.626 -4.627 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.00 1.33 1.33 1.33 0.67 1.00 1.33 1.33 1.00 0.80 117 227 108 118 51 223 251 109 49 42 42 255 181 44 46 191 2 H C H H O C C H O O O C H O O H W -8.014 2.00 349 A 3.69 2.78 2.74 2.70 2.56 2.15 1.79 1.79 1.78 1.56 1.53 1.40 1.35 1.30 1.16 1.10 1.08 1.07 1.07 1.05 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 P:y P:z P:y S S S P:x P:y P:x S P:x P:y P:y P:z P:x P:z P:x P:z S P:x P:y P:y -9.204 -9.204 -9.204 -6.626 -6.626 -6.626 -5.426 -9.204 -5.426 -6.626 -9.204 -9.204 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 -5.426 -9.204 -9.204 1.33 1.33 1.33 1.00 1.00 1.00 0.67 1.33 0.67 1.00 1.33 1.33 0.67 1.33 0.67 1.33 1.33 1.33 1.00 0.67 1.33 1.33 46 46 48 117 108 195 253 51 227 179 44 52 254 52 261 49 42 47 186 223 45 53 O O O H H H C O C H O O C O C O O O H C O O -7.991 2.00 350 A 7.67 4.98 4.72 3.91 3.60 3.35 3.18 2.76 2.15 1.67 1.56 1.29 1.19 1.16 1.09 1.09 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 S S P:x P:x S S P:x P:x P:x S P:x P:x P:x P:y S P:x S P:x P:y -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -9.204 -5.426 -5.426 -6.626 -9.204 -6.626 -7.230 -5.426 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.33 0.67 0.67 1.00 1.33 1.00 1.00 0.67 181 172 255 251 190 195 259 253 261 187 257 42 250 255 173 45 164 265 254 H H C C H H C C C H C O C C H O H N C -7.982 2.00 351 A 2.83 2.66 2.65 2.44 2.18 2.07 1.94 1.94 1.82 1.79 1.74 1.59 1.55 1.53 1.40 1.37 1.32 1.23 1.19 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 S P:x P:x P:y P:x S P:x P:z P:x P:z P:x P:z P:x S P:x P:y S P:x P:x S S -6.626 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -5.426 -5.426 -5.426 -5.426 -5.426 -9.204 -6.626 -5.426 -9.204 -6.626 -9.204 -5.426 -6.626 -6.626 1.00 1.33 1.33 1.33 1.33 1.00 1.33 0.67 0.67 0.67 0.67 0.67 1.33 1.00 0.67 1.33 1.00 1.33 0.67 1.00 1.00 195 43 47 52 49 181 48 257 253 261 255 253 42 172 251 50 185 44 259 190 117 H O O O O H O C C C C C O H C O H O C H H -7.966 2.00 352 A 3.54 3.28 3.09 3.07 2.65 2.30 2.09 1.51 1.48 1.29 1.28 1.26 1.24 1.22 1.17 1.09 1.08 1.05 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:y S S D:xz P:x P:z P:x S P:x P:x P:x S S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -6.626 -4.627 -5.426 -9.204 -9.204 -6.626 -9.204 -9.204 -5.426 -6.626 -6.626 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 0.80 0.67 1.33 1.33 1.00 1.33 1.33 0.67 1.00 1.00 45 46 43 48 47 45 85 195 5 202 49 51 74 50 49 253 61 89 O O O O O O H H W C O O H O O C H H -7.954 2.00 353 A 6.09 4.87 4.66 3.08 3.02 2.67 2.52 2.16 2.04 1.90 1.83 1.78 1.78 1.71 1.69 1.55 1.44 1.30 1.23 1.21 1.10 1.08 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:z P:z P:y P:z P:x P:y P:z P:x P:x P:y D:z2 P:x D:z2 D:z2 P:z P:y P:z D:xz P:z S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -6.626 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.00 51 47 49 48 53 43 45 47 53 50 44 49 46 52 16 7 48 13 11 42 49 15 9 17 110 O O O O O O O O O O O O O O O W O W W O O O W O H -7.944 2.00 354 A 3.41 3.32 2.65 2.54 2.23 2.14 1.91 1.70 1.60 1.57 1.45 1.37 1.36 1.35 1.30 1.27 1.23 1.23 1.19 1.18 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 P:x S P:x P:z S S P:y P:x P:y S S S S S P:z P:x P:z P:x S S P:y P:y -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 -9.204 -9.204 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -9.204 -5.426 -6.626 -6.626 -9.204 -9.204 0.67 1.00 0.67 1.33 1.00 1.00 1.33 1.33 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.33 0.67 1.00 1.00 1.33 1.33 228 120 224 46 110 85 45 50 220 121 61 108 89 66 202 220 48 202 117 74 47 46 C H C O H H O O C H H H H H C C O C H H O O -7.928 2.00 355 A 5.14 5.07 4.63 4.16 3.64 3.30 2.75 2.35 2.34 1.53 1.48 1.42 1.24 1.17 1.13 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:x S P:z P:y P:y P:z P:y P:y P:x P:z P:y P:x S -6.626 -5.426 -6.626 -5.426 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -5.426 -5.426 -6.626 1.00 0.67 1.00 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.67 0.67 1.00 110 228 121 224 120 49 48 46 47 42 17 220 48 220 216 184 H C H C H O O O O O O C O C C H -7.918 2.00 356 A 4.58 2.79 2.18 1.75 1.58 1.37 1.37 1.36 1.31 1.24 1.21 1.13 1.08 1.08 1.07 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S S S P:y P:x P:y P:y P:x P:x S P:z P:x P:z P:x P:z P:y -9.204 -9.204 -6.626 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23 46 42 44 39 257 26 184 261 172 190 33 253 39 180 47 61 O O H O O O O O C H O O O O O O O C O H C H H O C O H O H -7.900 2.00 358 A 4.84 4.48 3.69 3.60 3.20 3.09 2.79 2.75 2.55 2.36 2.32 2.26 2.02 1.80 1.61 1.47 1.33 1.24 1.18 1.18 1.13 1.11 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 P:y P:x P:y P:z P:z P:z P:y P:x P:z P:x P:y P:x P:x P:z S P:y P:x P:z P:x P:z P:z P:z P:x S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 33 32 35 40 36 26 25 33 35 40 19 18 41 38 61 42 26 22 38 202 53 28 19 85 O O O O O O O O O O O O O O H O O O O C O O O H -7.893 2.00 359 A 4.53 4.04 3.67 3.00 2.40 2.36 2.12 1.96 1.91 1.88 1.67 1.41 1.40 1.25 1.24 1.14 1.12 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:x P:y P:x P:z P:x P:z P:y P:x P:y P:z P:z P:z S P:z S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 -9.204 -6.626 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 1.00 43 31 50 34 41 21 27 41 50 37 44 15 255 24 47 27 180 38 181 O O O O O O O O O O O O C O O O H O H -7.887 2.00 360 A 3.51 3.39 3.29 2.84 2.80 2.62 2.32 2.04 1.69 1.63 1.58 1.54 1.46 1.43 1.30 1.28 1.25 1.22 1.17 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:z P:y S S P:y P:z P:z P:z P:x P:z P:z P:x P:z P:y P:x P:y P:x P:z P:y -6.626 -6.626 -9.204 -9.204 -5.426 -6.626 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 1.00 1.00 1.33 1.33 0.67 1.00 1.00 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 146 147 52 34 240 157 158 31 48 38 37 240 53 24 27 52 32 30 21 41 49 244 H H O O C H H O O O O C O O O O O O O O O C -7.866 2.00 361 A 5.11 4.21 3.83 3.53 3.31 3.12 2.24 1.94 1.82 1.64 1.62 1.31 1.29 1.26 1.24 1.21 1.20 1.14 1.12 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 P:y P:x P:x P:x P:x P:x P:y S P:y P:y S P:y P:y S P:z P:z S P:y S P:z D:xz P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -5.426 -9.204 -6.626 -5.426 -9.204 -6.626 -9.204 -9.204 -6.626 -9.204 -6.626 -9.204 -4.627 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.00 0.67 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.33 0.80 1.33 37 30 20 39 29 45 36 147 240 23 146 255 45 158 40 39 180 30 157 37 5 44 O O O O O O O H C O H C O H O O H O H O W O -7.851 2.00 362 A 6.95 6.32 4.07 3.17 2.03 1.83 1.79 1.78 1.76 1.56 1.47 1.38 1.37 1.21 1.15 1.10 1.08 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:y P:y S S P:y S P:y P:x P:z P:z P:y S S S S -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 -6.626 -9.204 -5.426 -9.204 -9.204 -5.426 -6.626 -6.626 -6.626 -6.626 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.33 1.00 1.33 0.67 1.33 1.33 0.67 1.00 1.00 1.00 1.00 255 180 189 259 247 61 85 49 181 52 202 51 53 251 74 173 190 75 C H H C C H H O H O C O O C H H H H -7.838 2.00 363 A 6.40 5.16 4.91 3.35 3.10 2.83 2.66 2.29 2.15 2.00 2.00 1.51 1.47 1.34 1.33 1.31 1.26 1.22 1.20 1.12 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S S S P:y P:y P:y P:z P:z P:x P:y P:x P:x P:z P:x P:x P:z P:z P:y -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 143 238 142 150 135 134 152 242 46 234 53 47 30 48 32 18 28 20 53 38 36 53 H C H H H H H C O C O O O O O O O O O O O O -7.822 2.00 364 A 2.93 2.87 2.81 2.56 2.40 2.36 2.22 2.06 1.99 1.99 1.87 1.80 1.80 1.76 1.71 1.70 1.67 1.63 1.59 1.59 1.41 1.40 1.39 1.33 1.31 1.29 1.25 1.21 1.17 1.15 1.10 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:z P:x P:y P:y P:x P:y P:x P:z P:z P:x P:z P:z P:z P:x P:x P:x S P:y P:x P:x P:y P:y P:y P:x P:x P:x P:y S P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -6.626 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 32 35 36 18 22 41 25 37 38 33 20 24 40 30 34 38 26 26 27 40 143 21 28 31 19 23 31 29 39 33 238 142 28 O O O O O O O O O O O O O O O O O O O O H O O O O O O O O O C H O -7.797 2.00 365 A 6.32 4.61 4.35 4.00 3.54 3.22 2.67 2.45 2.45 2.45 2.42 2.42 1.86 1.81 1.78 1.60 1.59 1.54 1.53 1.52 1.44 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:z P:x P:y S S P:y S S P:y S D:x2-y2 P:x S S P:y P:y P:y P:z -6.626 -6.626 -5.426 -6.626 -5.426 -9.204 -5.426 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176 202 177 49 213 79 85 209 C H H H H C H O O H C C C H C O C C H C H O C H H C -7.763 2.00 367 A 6.23 4.63 3.44 2.72 2.40 2.19 2.11 2.10 1.97 1.96 1.80 1.45 1.30 1.29 1.27 1.26 1.21 1.13 1.07 1.05 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 S P:x P:z S P:z S P:y P:x S P:y S P:x S P:y P:x -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 -5.426 -6.626 -9.204 -6.626 -5.426 -9.204 -6.626 -5.426 -6.626 -9.204 -6.626 -9.204 -9.204 1.00 1.00 0.67 0.67 1.00 1.00 1.33 0.67 1.00 1.33 1.00 0.67 1.33 1.00 0.67 1.00 1.33 1.00 1.33 1.33 111 122 228 224 103 121 45 200 81 51 110 228 51 69 224 64 52 185 42 19 H H C C H H O C H O H C O H C H O H O O -7.740 2.00 368 A 3.98 3.83 3.54 3.29 3.03 2.75 2.65 2.27 2.06 1.96 1.93 1.68 1.67 1.64 1.52 1.49 1.43 1.40 1.35 1.33 1.28 1.25 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S S P:z S P:y S P:z S P:y S P:y S P:y P:y S S S P:z P:y S -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -9.204 -6.626 -9.204 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2.00 373 A 9.63 7.03 6.72 6.28 6.11 5.69 4.44 3.33 2.87 2.71 2.05 2.03 1.65 1.48 1.42 1.27 1.19 1.17 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:x P:x P:z P:y P:y P:x P:x P:x P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 53 15 44 43 50 47 49 17 48 46 47 48 45 42 45 52 51 51 O O O O O O O O O O O O O O O O O O O -7.447 2.00 374 A 3.41 3.03 2.66 2.63 2.59 2.48 2.42 2.21 2.18 2.12 2.00 1.96 1.90 1.81 1.77 1.58 1.52 1.51 1.42 1.36 1.32 1.31 1.29 1.27 1.27 1.24 1.18 1.17 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:z P:y P:x P:z P:y P:z P:z P:z P:y P:y P:y P:y P:y P:y P:y P:z P:y P:y P:y D:z2 P:y P:x P:z P:y P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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17 42 45 52 26 51 46 21 29 17 16 46 48 15 40 39 49 47 15 31 48 18 5 32 O O O O O O O O O O O O O O O O O O O O O O O W O -7.377 2.00 377 A 4.21 3.59 3.26 3.19 3.01 1.96 1.92 1.88 1.82 1.81 1.77 1.70 1.51 1.50 1.46 1.45 1.44 1.38 1.36 1.34 1.32 1.28 1.27 1.27 1.26 1.24 1.23 1.15 1.14 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 P:y P:x P:z P:x P:x P:y P:z P:x P:x P:x D:z2 P:y P:x P:z P:x P:x D:z2 P:z D:z2 P:x P:z P:x P:x P:z P:z P:z P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 33 19 27 19 38 20 17 14 28 12 30 41 14 52 21 5 47 3 20 37 46 45 16 33 46 38 51 34 45 O O O O O O O O O O W O O O O O W O W O O O O O O O O O O O -7.358 2.00 378 A 3.32 3.08 2.85 2.85 2.45 2.42 2.23 1.88 1.88 1.87 1.80 1.74 1.63 1.52 1.48 1.47 1.46 1.44 1.44 1.43 1.43 1.39 1.36 1.36 1.35 1.20 1.12 1.12 1.05 1.05 1.02 1.02 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:z P:z P:x P:x P:y P:z P:x P:y P:x P:z P:x P:y P:z P:y P:x P:z P:x P:y P:z P:z P:x P:y P:z P:z P:x P:y P:x P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 52 50 15 14 39 20 40 24 32 21 31 18 25 37 49 36 41 22 23 40 41 46 18 43 22 21 51 23 33 28 39 52 42 27 36 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.351 2.00 379 A 6.47 6.18 5.12 4.48 4.45 3.50 3.19 3.05 3.05 3.02 2.80 2.49 2.36 2.34 2.31 2.13 2.12 1.78 1.55 1.46 1.45 1.42 1.39 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:y P:x P:z P:y P:y P:z P:z P:z P:z P:z P:y P:z P:x P:z P:y P:z P:x P:y P:y P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 14 17 16 43 45 53 44 42 50 52 51 15 16 49 42 17 48 14 46 43 28 50 45 45 O O O O O O O O O O O O O O O O O O O O O O O O O -6.998 2.00 380 A 11.39 9.46 8.26 6.67 4.65 3.36 3.16 3.09 2.40 1.97 1.91 1.80 1.80 1.75 1.74 1.64 1.60 1.46 1.36 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 P:z P:y P:y P:z P:x P:y P:x P:z P:z P:z P:x P:z P:y P:y P:y P:x P:y P:x P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 26 40 31 35 33 25 25 19 27 24 35 27 35 24 37 41 31 25 15 19 O O O O O O O O O O O O O O O O O O O O O -6.956 2.00 381 A 10.04 5.03 4.67 3.57 3.21 3.18 2.75 2.38 2.16 2.14 1.90 1.90 1.85 1.73 1.70 1.67 1.59 1.59 1.47 1.42 1.41 1.41 1.34 1.33 1.30 1.26 1.23 1.21 1.10 1.10 1.09 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:z P:x P:x P:y P:z P:z P:z P:x P:x P:z P:z P:y P:z P:x P:x P:x P:x P:y P:y P:z P:z P:y P:z P:z P:z P:y P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 31 22 38 18 36 17 40 38 19 28 35 43 48 27 24 46 14 38 42 44 27 41 49 47 34 15 21 35 19 45 34 41 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.952 2.00 382 A 4.78 4.50 4.24 4.15 3.66 3.42 3.30 2.92 2.77 2.66 2.42 2.27 2.07 2.06 1.96 1.93 1.69 1.64 1.64 1.62 1.59 1.56 1.55 1.54 1.47 1.44 1.32 1.29 1.29 1.16 1.11 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:z P:x P:y P:x P:z P:z P:x P:x P:x P:z P:y P:y P:z P:x P:x P:y P:z P:y P:y P:x P:z P:y P:y P:y P:y P:y P:x P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 37 48 50 41 44 15 46 35 15 53 17 47 48 18 43 38 29 49 38 53 52 21 17 40 46 26 35 14 32 29 15 47 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.928 2.00 383 A 7.39 7.09 4.07 3.89 3.84 3.66 3.51 3.41 3.35 3.26 2.90 2.79 2.63 2.63 2.53 2.16 1.76 1.76 1.73 1.45 1.43 1.33 1.16 1.11 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:y P:z P:y P:y P:x P:z P:y P:x P:x P:y P:y P:x P:y P:z P:x P:x P:z P:z P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 34 36 42 34 14 17 21 49 47 51 18 27 45 52 16 46 21 15 27 17 28 30 36 47 14 48 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.920 2.00 384 A 6.11 4.84 4.67 4.53 4.37 4.15 4.03 3.64 3.29 3.18 3.13 2.84 2.77 2.55 2.16 1.66 1.63 1.63 1.46 1.32 1.25 1.13 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:z P:y P:y P:z P:z P:y P:z P:z P:z P:y P:z P:z P:z P:y P:y P:x P:y P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 43 45 52 15 53 40 42 51 50 16 32 17 46 44 18 30 16 38 17 53 41 30 49 39 O O O O O O O O O O O O O O O O O O O O O O O O O -6.909 2.00 385 A 9.59 7.62 7.01 5.63 4.64 4.46 3.98 3.82 3.60 3.43 3.10 2.40 2.24 2.07 1.59 1.58 1.33 1.24 1.19 1.15 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:y P:z P:y P:x P:y P:y P:z P:x P:x P:z P:x P:y P:x P:z P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 37 23 30 20 32 30 39 41 29 20 29 36 41 24 24 22 31 16 23 28 O O O O O O O O O O O O O O O O O O O O O -6.705 2.00 386 A 4.55 4.50 3.53 3.21 2.55 2.51 2.48 2.43 2.40 2.40 2.32 2.31 2.22 2.20 2.19 2.13 2.06 1.85 1.71 1.59 1.57 1.51 1.49 1.47 1.43 1.41 1.34 1.30 1.28 1.18 1.17 1.16 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:z P:z P:y P:y P:y P:x P:z P:x P:z P:z P:z P:z P:x P:z P:y P:x P:y P:y P:z P:z P:x P:x P:y P:y P:z P:x P:x P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 18 26 25 26 31 22 50 38 33 35 40 40 17 15 16 25 19 51 47 41 28 29 20 18 28 32 48 22 52 15 28 14 14 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.696 2.00 387 A 3.11 3.08 3.05 3.03 2.63 2.62 2.50 2.20 2.10 2.10 2.09 2.05 2.05 2.05 1.98 1.87 1.85 1.76 1.70 1.51 1.50 1.48 1.41 1.39 1.35 1.32 1.31 1.28 1.27 1.24 1.24 1.21 1.13 1.13 1.07 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:y P:y P:z P:y P:y P:x P:y P:x P:z P:y P:z P:y P:y P:y P:x P:z P:z P:y P:y P:x P:z P:x P:z P:x P:z P:y P:z P:y P:x P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 14 28 18 27 26 24 17 29 36 32 21 16 34 33 40 41 31 27 21 24 26 43 37 15 35 42 19 30 46 27 20 23 29 25 38 38 48 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.672 2.00 388 A 4.44 3.54 3.25 2.90 2.69 2.53 2.46 2.25 2.16 2.07 2.02 1.96 1.73 1.68 1.66 1.55 1.54 1.46 1.46 1.45 1.43 1.39 1.38 1.34 1.30 1.30 1.29 1.27 1.24 1.24 1.23 1.19 1.17 1.13 1.12 1.10 1.07 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:x P:y P:x P:x P:z P:x P:x P:x P:z P:z P:y P:z P:y P:y P:y P:z P:y P:x P:z P:z P:x P:z P:x P:y P:x P:x P:y P:z P:y P:x P:x P:x P:x P:x P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 20 21 29 31 53 16 24 37 27 41 17 42 24 34 39 20 22 23 21 29 20 51 32 40 16 14 24 38 15 39 17 43 25 35 30 22 33 29 30 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.609 2.00 389 A 6.39 6.10 5.41 5.26 4.73 4.49 3.86 3.17 2.96 2.74 2.70 2.63 2.35 1.89 1.81 1.67 1.63 1.62 1.57 1.53 1.51 1.47 1.38 1.33 1.25 1.19 1.18 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:z P:z P:z P:z P:y P:z P:y P:y P:z P:y P:y P:z P:z P:z P:y P:z P:z P:x P:y P:y P:y P:z P:y P:y P:y P:z P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 31 44 32 38 30 40 51 43 41 39 42 18 45 52 19 21 53 26 45 29 20 30 28 50 41 53 42 47 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.586 2.00 390 A 6.31 5.79 5.72 5.48 5.09 4.63 3.96 3.50 3.20 3.06 2.77 2.56 2.50 2.44 2.19 1.72 1.40 1.37 1.34 1.19 1.19 1.18 1.14 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:x P:y P:x P:y P:y P:x P:x P:y P:y P:x P:y P:y P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 37 35 48 34 49 47 46 53 40 22 38 23 41 39 25 51 52 34 24 27 26 42 50 39 O O O O O O O O O O O O O O O O O O O O O O O O O -6.521 2.00 391 A 7.43 6.86 6.44 6.15 4.69 3.50 3.40 3.18 2.38 2.14 2.14 2.12 1.90 1.78 1.74 1.72 1.54 1.44 1.40 1.37 1.37 1.34 1.28 1.18 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:y P:x P:y P:z P:x P:z P:z P:z P:x P:y P:x P:x P:y P:y P:y P:z P:y P:z P:y P:y P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 44 48 32 38 46 36 19 24 20 41 48 31 31 41 38 41 46 15 33 16 38 50 39 42 40 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.503 2.00 392 A 5.73 5.62 5.59 4.73 4.61 3.75 3.62 3.03 2.94 2.83 2.79 2.75 2.42 2.30 2.05 1.88 1.84 1.72 1.64 1.42 1.38 1.33 1.30 1.28 1.24 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:y P:y P:y P:z P:z P:x P:z P:x P:x P:y P:x P:z P:y P:z P:y P:y P:z P:x P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 30 49 39 37 47 51 27 30 42 18 25 40 31 33 53 40 32 28 33 42 38 31 39 21 32 14 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.473 2.00 393 A 5.16 4.91 4.87 4.33 3.48 3.41 3.18 2.71 2.48 2.45 2.41 2.29 2.15 2.00 1.99 1.94 1.90 1.89 1.81 1.70 1.62 1.58 1.53 1.50 1.43 1.37 1.17 1.15 1.06 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:z P:y P:x P:z P:x P:z P:y P:y P:z P:x P:x P:x P:y P:y P:x P:x P:z P:x P:z P:x P:y P:z P:x P:y P:y P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 35 45 53 34 43 52 40 21 41 19 34 36 35 36 47 23 26 28 46 33 34 22 37 31 29 44 25 19 46 50 44 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.381 2.00 394 A 11.85 8.15 7.83 7.13 6.82 3.96 2.89 2.79 2.53 2.37 2.23 2.15 1.76 1.73 1.71 1.62 1.34 1.28 1.26 1.25 1.22 1.22 1.13 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:y P:y P:x P:z P:x P:y P:y P:z P:y P:y P:x P:y P:z P:x P:x P:x P:z P:z P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 44 48 51 50 24 31 25 48 53 50 49 44 37 24 33 42 33 48 35 19 20 27 42 O O O O O O O O O O O O O O O O O O O O O O O O -6.339 2.00 395 A 9.19 8.07 5.56 5.42 5.27 4.33 3.40 3.12 2.76 2.24 1.98 1.92 1.81 1.80 1.71 1.55 1.44 1.43 1.43 1.31 1.31 1.19 1.18 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:z P:z P:y P:x P:y P:z P:y P:z P:z P:y P:x P:z P:z P:x P:z P:z P:y P:x P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 43 24 44 22 50 42 40 24 49 30 50 22 46 14 53 53 33 46 45 19 39 44 16 17 17 O O O O O O O O O O O O O O O O O O O O O O O O O -6.334 2.00 396 A 8.96 7.17 6.90 6.62 4.06 3.43 3.39 3.28 2.98 2.06 2.00 1.77 1.70 1.69 1.59 1.55 1.47 1.36 1.35 1.30 1.30 1.19 1.18 1.16 1.13 1.11 1.10 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:x P:z P:z P:z P:x P:y P:x P:x P:z P:x P:z P:y P:y P:y P:z P:y P:x P:y P:z P:x P:z P:x P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 20 48 49 50 44 48 20 51 47 20 35 46 19 19 39 40 50 50 49 34 46 42 21 41 18 45 47 26 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.320 2.00 397 A 5.88 4.37 3.25 3.12 3.07 3.03 3.02 2.85 2.83 2.75 2.73 2.64 2.64 2.56 2.54 2.06 1.99 1.88 1.64 1.61 1.59 1.54 1.44 1.40 1.40 1.39 1.37 1.34 1.27 1.18 1.14 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:y P:y P:y P:y P:z P:z P:y P:z P:y P:z P:y P:x P:y P:y P:x P:y P:y P:x P:y P:y P:z P:x P:z P:x P:y P:y P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 52 47 17 39 26 51 41 32 27 38 42 25 46 53 23 42 16 25 15 14 28 32 36 48 29 16 46 30 27 34 21 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.312 2.00 398 A 10.64 7.05 5.60 5.34 4.97 4.61 4.15 3.76 3.37 3.29 2.76 2.50 2.38 2.10 1.97 1.88 1.82 1.60 1.27 1.18 1.16 1.10 1.08 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:y P:y P:x P:y P:y P:z P:x P:x P:x P:y P:y P:y P:x P:y P:x P:y P:x P:y P:x P:z P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 42 27 51 43 27 44 49 29 25 49 46 29 53 25 26 25 41 43 42 24 47 16 42 45 34 O O O O O O O O O O O O O O O O O O O O O O O O O -6.301 2.00 399 A 6.80 4.96 4.60 4.59 4.10 3.47 2.92 2.76 2.73 2.72 2.62 2.52 2.37 2.35 2.34 2.21 1.81 1.54 1.51 1.47 1.46 1.41 1.40 1.37 1.34 1.30 1.26 1.23 1.20 1.17 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:x P:x P:y P:x P:x P:z P:z P:x P:z P:z P:y P:y P:z P:z P:z P:y P:z P:y P:z P:z P:x P:z P:x P:y P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 19 53 53 19 50 20 51 36 45 46 37 25 32 16 46 50 42 31 34 51 41 52 43 21 16 46 38 48 17 20 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.274 2.00 400 A 7.08 4.15 4.07 3.70 3.42 3.04 2.47 2.41 2.40 2.35 2.12 2.07 2.04 2.00 1.99 1.95 1.89 1.75 1.71 1.66 1.65 1.63 1.51 1.49 1.45 1.42 1.38 1.38 1.24 1.24 1.24 1.19 1.15 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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:x P:x P:x P:z P:x P:x P:z P:x P:x P:x P:x P:z P:x P:y P:z P:z P:z P:z P:z P:z P:y P:x P:z P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 35 22 17 14 28 15 23 53 18 36 21 34 28 51 25 21 37 24 53 42 16 44 41 15 46 17 32 31 33 39 26 14 47 40 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.261 2.00 401 A 6.22 6.06 5.87 4.09 4.07 3.99 3.53 3.02 2.97 2.58 2.49 2.47 2.37 2.32 2.30 2.11 1.78 1.76 1.73 1.54 1.51 1.51 1.46 1.37 1.35 1.26 1.11 1.10 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:x P:z P:z P:x P:x P:z P:z P:z P:y P:z P:x P:z P:z P:x P:x P:x P:z P:y P:z P:y P:z P:y P:z P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 18 52 17 47 22 43 20 34 51 31 33 30 49 22 52 42 15 16 47 24 53 41 14 22 50 52 48 44 29 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.255 2.00 402 A 7.25 4.26 4.21 4.17 3.84 3.79 3.71 3.11 3.07 2.96 2.54 2.36 2.29 2.29 2.15 2.01 2.01 1.96 1.76 1.62 1.58 1.56 1.49 1.48 1.47 1.27 1.19 1.18 1.18 1.16 1.16 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:x P:y P:x P:y P:y P:z P:y P:y P:y P:y P:z P:x P:x P:x P:x P:y P:y P:z P:z P:y P:x P:z P:z P:z P:z P:z P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 45 28 24 47 28 47 36 40 27 28 16 29 38 45 32 42 53 22 45 14 15 43 46 49 51 47 50 30 14 51 50 20 43 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.213 2.00 403 A 7.00 4.87 4.42 4.18 3.99 3.15 3.12 3.07 2.89 2.87 2.37 2.34 2.27 2.14 1.97 1.83 1.78 1.67 1.66 1.58 1.50 1.48 1.48 1.47 1.40 1.35 1.27 1.24 1.23 1.21 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 1 P:y P:x P:x P:x P:x P:y P:x P:z P:z P:y P:z P:y P:x P:x P:z P:y P:y P:y P:y P:y P:z P:x P:y P:y P:z P:x P:x P:y P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 52 46 49 23 48 45 37 43 45 50 18 43 52 50 35 39 18 51 30 20 30 51 29 53 41 21 38 47 39 31 44 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.180 2.00 404 A 8.92 6.80 4.19 3.84 3.78 3.71 3.57 3.51 3.41 3.13 3.09 3.01 2.80 2.17 2.13 2.06 2.04 1.90 1.72 1.63 1.61 1.53 1.53 1.45 1.36 1.31 1.15 1.14 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:y P:y P:z P:x P:x P:x P:z P:y P:y P:z P:z P:z P:x P:y P:z P:z P:z P:y P:z P:x P:z P:z P:z P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 29 47 46 49 43 21 29 43 28 45 27 26 28 19 48 46 16 18 20 27 20 49 21 52 17 31 50 38 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.164 2.00 405 A 6.06 4.83 4.71 4.11 3.97 3.70 3.70 3.33 3.17 2.86 2.71 2.69 2.63 2.33 1.95 1.95 1.87 1.80 1.76 1.64 1.50 1.49 1.48 1.40 1.40 1.32 1.24 1.23 1.23 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:x P:x P:x P:z P:y P:x P:y P:x P:y P:z P:z P:z P:x P:x P:z P:x P:z P:z P:x P:x P:x P:y P:x P:y P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 45 15 50 15 52 25 52 43 37 24 22 17 18 14 51 47 21 21 50 23 19 24 53 51 20 45 15 42 36 17 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.126 2.00 406 A 8.73 7.75 6.17 5.60 5.09 3.73 3.49 3.33 3.16 3.08 2.97 2.65 2.17 2.10 2.09 2.05 1.93 1.67 1.66 1.61 1.40 1.31 1.27 1.17 1.10 1.10 1.10 1.10 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:x P:z P:x P:y P:z P:x P:y P:z P:y P:x P:y 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:z P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 17 16 14 17 20 22 30 16 24 34 18 32 36 29 41 45 32 43 27 36 44 48 46 49 42 39 15 36 30 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.113 2.00 407 A 9.51 8.70 7.57 6.40 4.73 4.03 3.79 3.57 2.56 2.49 1.99 1.94 1.77 1.74 1.67 1.62 1.57 1.55 1.54 1.40 1.33 1.33 1.17 1.15 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:y P:y P:y P:z P:z P:y P:x P:x P:x P:y P:z P:z P:z P:x P:y P:y P:x P:x P:x P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 23 15 16 28 40 14 14 52 45 22 40 38 34 47 35 46 15 52 29 37 26 45 28 35 53 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.107 2.00 408 A 10.23 6.22 5.21 5.01 4.70 4.18 3.54 3.04 2.77 2.76 2.60 2.55 2.52 2.46 2.24 2.05 1.92 1.71 1.57 1.53 1.41 1.35 1.22 1.21 1.21 1.17 1.09 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:x P:x P:x P:y P:z P:x P:y P:z P:y P:x P:y P:z P:x P:z P:x P:y P:z P:y P:z P:z P:x P:y P:y P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 21 15 23 16 33 17 33 19 15 27 41 29 52 15 39 31 35 43 16 52 45 14 38 19 32 47 40 18 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.051 2.00 409 A 5.88 4.48 4.25 3.63 3.53 3.51 3.34 3.18 3.03 2.88 2.88 2.85 2.73 2.49 2.38 2.24 2.24 2.13 2.09 2.09 2.03 1.85 1.75 1.70 1.63 1.47 1.29 1.14 1.14 1.13 1.12 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:z P:z P:y P:z P:x P:z P:z P:y P:y P:x P:z P:y P:z P:z P:x P:y P:z P:y P:z P:z P:z P:y P:x P:y P:z P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 21 23 40 41 26 36 35 26 37 27 20 31 31 20 34 36 25 49 51 42 21 44 32 40 53 47 35 24 29 33 22 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.045 2.00 410 A 7.13 6.14 5.32 3.17 3.04 2.99 2.99 2.47 2.32 2.29 2.25 2.25 2.18 2.10 2.07 1.98 1.89 1.85 1.75 1.69 1.66 1.66 1.64 1.58 1.54 1.44 1.44 1.29 1.27 1.25 1.23 1.22 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 1 P:x P:x P:y P:x P:x P:x P:y P:z P:z P:x P:x P:y P:x P:x P:x P:z P:z P:y P:z P:x P:z P:z P:x P:x P:z P:z P:x P:z P:x P:y P:z P:x P:z P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 33 30 38 27 20 20 20 31 48 41 28 35 46 30 25 27 39 24 36 17 35 37 17 23 37 28 45 39 18 15 25 32 16 43 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.027 2.00 411 A 8.94 6.77 4.59 3.47 3.03 3.03 2.90 2.85 2.78 2.70 2.65 2.51 2.44 2.26 2.02 1.94 1.93 1.91 1.83 1.58 1.53 1.52 1.51 1.46 1.40 1.38 1.37 1.35 1.23 1.22 1.11 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:x P:x P:z P:y P:y P:x P:x P:x P:x P:y P:x P:z P:x P:z P:y P:z P:x P:y P:z P:z P:x P:x P:x P:y P:z P:x P:y P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 32 31 25 18 37 29 50 52 21 28 19 25 38 35 30 49 14 30 35 38 15 34 45 33 27 47 19 28 32 36 33 19 38 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.022 2.00 412 A 5.90 5.79 5.58 5.56 3.78 3.26 3.17 2.46 2.43 2.37 2.33 2.29 2.20 2.13 2.09 2.03 2.00 1.85 1.83 1.80 1.79 1.77 1.77 1.73 1.64 1.59 1.48 1.47 1.34 1.26 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:x P:x P:x P:y P:x P:x P:x P:z P:y P:z P:y P:y P:x P:z P:z P:z P:y P:z P:z P:z P:z P:y P:y P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 34 38 24 23 21 21 24 36 40 28 31 34 29 31 25 37 30 26 39 24 33 15 35 34 28 23 20 52 14 41 40 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.016 2.00 413 A 8.85 7.20 5.33 5.15 3.84 3.82 3.46 2.99 2.61 2.52 2.51 2.41 2.29 2.16 2.13 2.07 1.81 1.79 1.75 1.56 1.48 1.35 1.35 1.34 1.14 1.12 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z P:x P:x P:x P:z P:y P:y P:x P:z P:x P:y P:y P:x P:y P:z P:x P:x P:y P:x P:y P:z P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 39 29 26 23 40 35 39 37 41 37 21 38 34 24 22 24 39 28 31 41 23 16 36 33 27 25 32 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.009 2.00 414 A 6.46 5.94 5.33 4.65 4.57 4.46 3.50 3.21 2.71 2.69 2.62 2.57 2.46 2.44 2.42 1.99 1.81 1.80 1.60 1.55 1.53 1.49 1.47 1.44 1.41 1.27 1.26 1.25 1.21 1.21 1.17 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:y P:z P:z P:z P:x P:z P:z P:y P:y P:y P:z P:z P:x P:z P:z P:z P:y P:x P:y P:x P:x P:y P:y P:z P:y P:z P:y P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 22 30 23 18 27 37 26 27 41 40 20 39 32 14 22 38 20 43 36 17 41 41 19 34 16 35 21 25 32 45 27 30 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.784 2.00 415 A 6.02 5.98 5.93 5.89 5.67 4.82 4.23 3.04 3.03 2.97 2.77 2.67 2.52 2.52 2.40 2.39 2.23 2.12 1.93 1.74 1.74 1.70 1.64 1.56 1.56 1.55 1.49 1.45 1.39 1.16 1.16 1.15 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:y P:x P:x P:z P:z P:z P:y P:y P:y P:x P:z P:x P:x P:x P:z P:x P:y P:z P:x P:x P:z P:z P:x P:z P:y P:x P:y P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 33 18 31 30 19 21 20 29 39 28 20 21 40 41 26 38 41 19 27 31 26 39 30 27 30 32 40 33 18 38 38 28 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.769 2.00 416 A 6.92 6.39 5.88 5.58 5.40 5.37 3.47 3.39 3.00 2.74 2.72 2.60 2.36 2.19 2.14 2.12 2.09 2.02 1.93 1.92 1.89 1.86 1.70 1.56 1.53 1.47 1.32 1.22 1.13 1.12 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:z P:y P:z P:x P:y P:z P:x P:x P:x P:z P:z P:y P:z P:x P:x P:z P:x P:z P:y P:x P:y P:x P:z P:y P:x P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 37 35 22 23 34 25 25 24 39 26 24 40 41 29 28 34 27 41 24 38 36 23 39 37 35 40 38 28 26 38 27 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -3.150 0.00 417 A 6.82 4.69 4.07 4.01 3.95 3.55 3.41 2.94 2.89 2.32 2.25 2.15 1.99 1.95 1.85 1.78 1.68 1.66 1.60 1.57 1.35 1.31 1.22 1.14 1.12 1.11 1.09 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 D:z2 D:z2 D:z2 D:yz D:z2 D:xy D:x2-y2 D:yz D:xz D:z2 D:yz D:x2-y2 D:xy D:x2-y2 D:xz D:yz P:y D:x2-y2 D:xy D:xy P:y D:xz D:xy P:z P:y D:z2 P:z D:x2-y2 P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 4 3 2 5 5 11 12 13 10 12 2 13 2 11 12 3 32 2 5 13 18 3 4 39 28 10 29 10 40 W W W W W W W W W W W W W W W W O W W W O W W O O W O W O -3.041 0.00 418 A 7.70 5.76 4.88 3.55 3.43 3.24 2.94 2.81 2.54 1.87 1.66 1.64 1.59 1.56 1.50 1.46 1.45 1.43 1.31 1.30 1.23 1.21 1.20 1.17 1.08 1.08 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:xy D:x2-y2 D:yz D:xy D:xz D:x2-y2 D:x2-y2 D:yz D:xy D:xz D:x2-y2 D:yz P:y P:y P:z P:z P:x P:x D:yz D:yz D:xy D:z2 D:z2 P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 9 7 6 8 6 8 7 7 8 12 13 13 11 10 6 9 22 36 37 23 35 25 8 6 9 4 5 24 W W W W W W W W W W W W W W W W O O O O O O W W W W W O -2.823 0.00 419 A 5.57 4.12 4.03 3.62 3.08 3.00 2.82 2.69 2.63 2.49 2.38 2.01 1.99 1.90 1.85 1.73 1.66 1.64 1.60 1.59 1.59 1.52 1.50 1.44 1.43 1.39 1.33 1.32 1.29 1.24 1.20 1.20 1.15 1.10 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:z2 D:xz D:x2-y2 D:z2 D:yz D:xy D:z2 D:z2 D:yz D:xz P:x P:y D:yz P:x D:z2 D:x2-y2 P:x D:x2-y2 D:xy D:x2-y2 D:xy P:x P:x P:y D:xy P:y D:yz P:x P:y P:z D:yz D:xy P:x D:x2-y2 P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 4 3 10 12 2 5 11 5 12 13 12 40 28 3 26 10 10 33 11 13 13 2 31 19 38 4 32 2 41 18 20 10 5 27 2 38 W W W W W W W W W W W O O W O W W O W W W W O O O W O W O O O W W O W O -2.744 0.00 420 A 7.22 5.42 5.04 3.58 3.35 3.26 2.58 2.47 2.36 1.99 1.95 1.89 1.87 1.80 1.73 1.73 1.71 1.52 1.51 1.50 1.50 1.49 1.45 1.42 1.35 1.33 1.17 1.15 1.14 1.14 1.13 1.07 1.05 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 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:z2 D:x2-y2 D:z2 D:z2 D:z2 D:yz D:yz D:z2 D:z2 D:yz P:y D:yz P:x D:xy P:y P:z D:xy P:z D:xy D:x2-y2 P:y P:z D:xy D:yz D:xz P:x P:y D:xz D:x2-y2 P:x P:z D:xy D:x2-y2 P:x P:y P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 9 4 7 3 5 2 5 7 6 8 9 32 3 25 7 18 37 2 20 5 2 36 23 9 2 8 35 22 3 8 31 35 6 4 21 30 19 W W W W W W W W W W W O W O W O O W O W W O O W W W O O W W O O W W O O O -2.722 0.00 421 A 4.77 4.61 3.68 3.59 3.32 2.89 2.80 2.60 2.48 2.48 2.32 2.22 2.05 2.02 1.93 1.85 1.79 1.74 1.60 1.43 1.39 1.37 1.31 1.26 1.26 1.16 1.14 1.13 1.12 1.11 1.10 1.06 1.06 1.06 1.04 1.03 1.02 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 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:x2-y2 D:z2 D:z2 D:x2-y2 D:xz D:x2-y2 D:yz D:xy D:xz D:x2-y2 D:x2-y2 D:x2-y2 P:y P:z D:xy P:y P:z D:yz D:xz P:x P:z D:xy D:x2-y2 D:x2-y2 P:y P:z D:yz D:xz P:z P:x D:yz D:z2 D:xz P:y D:yz D:z2 P:z P:y P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 11 9 6 8 8 10 13 13 6 8 7 11 12 36 39 13 22 37 8 12 24 29 7 6 10 28 23 11 6 34 25 7 12 11 27 6 10 35 38 24 W W W W W W W W W W W W W O O W O O W W O O W W W O O W W O O W W W O W W O O O -2.162 0.00 422 A 6.40 6.04 4.50 4.38 4.36 4.10 3.93 3.89 3.56 3.44 3.37 3.33 3.03 3.02 2.93 2.62 2.33 2.32 1.81 1.72 1.57 1.57 1.40 1.37 1.34 1.28 1.24 1.23 1.11 1.09 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:x2-y2 D:yz D:xy P:z P:y D:yz D:xy D:x2-y2 D:z2 P:y D:x2-y2 D:xy D:yz P:x D:xy D:yz P:z P:z D:z2 D:x2-y2 D:xz D:xz D:z2 P:x P:y P:x P:y P:y D:x2-y2 D:xz P:z -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 8 4 8 11 48 53 4 13 2 6 51 13 4 13 44 8 11 44 46 11 6 2 6 2 48 44 42 42 48 8 4 42 W W W W O O W W W W O W W W O W W O O W W W W W O O O O O W W O -2.107 0.00 423 A 10.32 8.51 5.22 4.52 2.90 2.90 2.89 2.66 2.38 2.17 2.03 1.98 1.97 1.84 1.56 1.51 1.37 1.36 1.30 1.26 1.25 1.21 1.10 1.09 1.08 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:yz D:xy D:x2-y2 D:x2-y2 D:xz D:xz D:yz D:yz D:yz P:y D:xy P:x P:y P:y P:y D:xy D:xy D:xz P:x P:x P:x P:y P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 7 9 6 8 8 7 6 8 6 8 9 6 7 32 9 33 28 18 38 6 8 4 19 21 40 30 20 W W W W W W W W W W W W W O W O O O O W W W O O O O O -2.076 0.00 424 A 10.51 6.33 5.08 3.75 3.30 2.76 2.54 2.44 2.03 1.75 1.75 1.62 1.57 1.49 1.33 1.30 1.30 1.30 1.14 1.11 1.10 1.09 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 D:z2 D:z2 D:x2-y2 D:z2 D:z2 D:yz D:x2-y2 D:xz D:z2 D:yz D:z2 P:z P:y D:yz P:z D:xz P:y D:x2-y2 P:x D:x2-y2 P:z P:x P:z D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 2 4 4 3 5 5 2 10 10 3 9 50 49 7 37 12 47 3 44 5 23 42 42 10 W W W W W W W W W W W O O W O W O W O W O O O W -2.067 0.00 425 A 4.05 3.81 3.72 3.31 3.14 2.73 2.62 2.57 2.37 2.14 2.05 1.97 1.67 1.62 1.61 1.56 1.56 1.55 1.54 1.42 1.38 1.27 1.26 1.25 1.23 1.23 1.18 1.17 1.12 1.08 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xz D:xz D:z2 D:x2-y2 P:y D:xz P:y D:x2-y2 D:xy D:yz D:xy D:xz D:z2 D:z2 D:xy D:yz D:xz D:yz P:y D:z2 D:z2 D:z2 P:z D:xy D:x2-y2 D:xy D:yz P:z D:yz D:xy D:yz -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 13 10 12 13 12 36 11 22 10 11 13 4 13 4 11 3 3 3 4 34 5 9 10 34 10 11 5 9 24 2 7 11 W W W W W O W O W W W W W W W W W W W O W W W O W W W W O W W W -2.062 0.00 426 A 4.30 4.22 4.19 4.10 3.59 3.47 3.17 3.15 2.80 2.56 2.42 2.38 2.28 2.24 2.00 1.73 1.69 1.54 1.45 1.45 1.41 1.41 1.33 1.27 1.26 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 D:z2 D:z2 D:x2-y2 D:yz D:yz D:yz D:yz D:xy D:z2 D:x2-y2 P:y D:z2 D:xy P:z P:y D:yz P:z P:z D:x2-y2 D:yz P:y P:z D:z2 D:yz D:x2-y2 D:xz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 12 10 10 4 7 11 9 2 5 11 47 9 4 44 49 13 50 37 13 2 50 23 7 10 12 3 W W W W W W W W W W O W W O O W O O W W O O W W W W -2.042 0.00 427 A 7.87 5.59 4.64 4.49 4.44 3.77 3.47 2.74 2.60 2.42 2.39 2.23 2.15 2.14 2.13 2.02 1.97 1.92 1.77 1.49 1.49 1.47 1.40 1.30 1.30 1.23 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 D:xz D:z2 P:x D:z2 D:xz P:x P:z D:xz D:yz D:x2-y2 D:z2 P:x D:x2-y2 D:x2-y2 P:z D:x2-y2 P:x D:xy D:yz P:z D:xz D:yz D:xy D:yz D:xy D:xz P:y D:z2 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 9 13 49 7 3 47 43 7 5 11 11 51 5 13 45 3 53 9 3 53 5 4 4 11 7 10 43 3 W W O W W O O W W W W O W W O W O W W O W W W W W W O W -2.005 0.00 428 A 10.64 6.96 5.63 5.05 3.86 3.62 3.48 3.32 2.70 2.65 2.46 2.33 2.30 2.04 1.96 1.69 1.57 1.55 1.53 1.44 1.41 1.31 1.31 1.30 1.28 1.27 1.24 1.20 1.18 1.17 1.12 1.11 1.08 1.07 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:x2-y2 P:x D:x2-y2 D:xy D:xy P:x D:yz P:x P:y D:xz P:y P:y D:z2 D:xz D:yz D:yz D:yz P:y P:z D:z2 D:x2-y2 D:xz D:xy D:x2-y2 D:z2 P:z D:xy D:z2 D:xz P:x D:yz P:z D:x2-y2 P:x P:z -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 8 10 48 3 5 6 50 10 46 45 8 50 43 12 5 6 3 12 52 43 6 5 10 12 12 10 48 3 8 3 52 8 46 8 43 45 W W O W W W O W O O W O O W W W W W O O W W W W W W O W W W O W O W O O -1.833 0.00 429 A 8.08 4.53 4.26 4.05 4.03 3.23 3.11 2.86 2.64 2.56 2.34 2.33 2.27 2.23 2.11 1.90 1.81 1.75 1.68 1.54 1.53 1.44 1.35 1.27 1.17 1.10 1.09 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:xz D:z2 D:xz D:xy D:yz D:z2 P:z P:y D:z2 P:x P:z P:z D:z2 P:x D:xy P:y D:xz P:z P:z P:y D:yz P:y D:xz D:xy P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 2 8 6 4 2 2 6 4 4 6 42 42 8 42 46 48 7 44 11 46 4 44 33 51 11 44 9 8 46 W W W W W W W W W W O O W O O O W O W O W O O O W O W W O -1.819 0.00 430 A 4.38 3.82 3.79 3.41 3.22 3.19 3.12 2.86 2.65 2.63 2.56 2.46 2.35 2.27 2.03 2.00 1.99 1.93 1.87 1.79 1.72 1.48 1.45 1.40 1.35 1.33 1.27 1.25 1.17 1.12 1.08 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 1 1 1 1 1 1 1 1 D:z2 D:yz D:x2-y2 D:yz D:xy D:xy D:xz P:y D:z2 D:yz P:y D:x2-y2 P:z P:x D:xy D:xy D:xy D:yz D:x2-y2 D:z2 P:z D:x2-y2 P:x P:x P:x D:x2-y2 P:x P:y D:xz P:y P:y D:z2 D:z2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 11 13 13 4 11 8 9 53 2 11 51 6 42 46 2 13 6 7 9 13 44 3 53 48 51 7 49 40 7 49 47 9 6 W W W W W W W O W W O W O O W W W W W W O W O O O W O O W O O W W -1.802 0.00 431 A 5.50 4.03 3.99 3.59 3.52 3.36 3.29 3.12 2.96 2.84 2.75 2.41 2.40 2.05 2.03 1.97 1.77 1.77 1.71 1.60 1.58 1.33 1.31 1.26 1.25 1.15 1.11 1.08 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:yz D:yz D:x2-y2 P:y D:z2 D:x2-y2 P:x P:y D:xy P:z D:xy D:xy D:xy P:y D:xz P:x D:z2 P:z D:xz D:xz D:z2 D:yz D:yz D:x2-y2 D:yz D:yz P:y P:y D:yz -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 6 11 13 4 53 8 2 42 51 13 46 12 2 11 52 10 44 2 48 9 3 13 4 6 11 2 8 50 40 12 W W W W O W W O O W O W W W O W O W O W W W W W W W W O O W -1.732 0.00 432 A 8.01 6.89 5.23 4.88 4.52 4.26 4.02 3.51 2.92 2.78 2.51 2.05 1.88 1.74 1.73 1.67 1.67 1.45 1.40 1.23 1.22 1.19 1.18 1.07 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:z2 D:yz P:y D:z2 D:xy P:y D:z2 D:yz D:x2-y2 D:x2-y2 P:x D:xz D:xy P:x D:xy D:x2-y2 P:x P:z P:z D:xz P:x P:x D:x2-y2 P:z D:xz -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 9 7 9 49 11 7 47 13 7 4 9 51 11 4 42 2 2 44 49 47 9 36 53 11 51 2 W W W O W W O W W W W O W W O W W O O O W O O W O W -1.697 0.00 433 A 5.15 4.94 3.67 3.18 3.07 2.98 2.87 2.62 2.62 2.37 2.35 2.34 2.27 2.24 2.12 1.93 1.74 1.62 1.58 1.52 1.47 1.46 1.37 1.37 1.33 1.29 1.26 1.18 1.06 1.06 1.05 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:z2 D:z2 D:z2 D:xy D:x2-y2 D:z2 D:z2 D:yz D:x2-y2 P:y D:yz P:z P:z D:z2 D:xy D:xz P:z D:xy D:yz P:z P:x P:x P:x P:z P:y D:yz P:x D:xz D:xz D:xz P:x P:x D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 3 12 6 13 6 5 11 8 6 13 43 7 46 52 10 8 3 48 3 8 50 51 53 46 45 45 5 47 7 5 8 48 37 10 W W W W W W W W W W O W O O W W W O W W O O O O O O W O W W W O O W -1.649 0.00 434 A 5.11 4.62 4.53 4.10 2.94 2.80 2.50 2.26 2.24 2.20 2.02 1.97 1.89 1.88 1.86 1.85 1.72 1.62 1.61 1.48 1.44 1.34 1.30 1.28 1.26 1.25 1.17 1.14 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 1 1 1 1 1 1 1 D:z2 D:xz D:z2 D:z2 D:yz D:x2-y2 P:z P:z P:z D:xz P:z D:z2 D:xy P:z D:z2 D:yz D:xz D:xy D:z2 D:x2-y2 D:yz D:yz P:z P:x P:z D:xy D:xy P:x P:y D:xy D:x2-y2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 12 3 10 7 4 5 43 50 45 5 52 2 7 32 13 10 9 2 5 12 5 2 44 52 42 3 8 50 45 10 3 W W W W W W O O O W O W W O W W W W W W W W O O O W W O O W W -1.606 0.00 435 A 6.61 6.41 4.06 3.76 3.35 3.22 3.11 2.88 2.86 2.82 2.76 2.71 2.67 2.44 2.10 1.70 1.67 1.48 1.39 1.32 1.26 1.16 1.08 1.08 1.06 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xy D:yz D:xz P:x P:x D:xy D:x2-y2 D:x2-y2 P:x D:xy P:x D:z2 D:x2-y2 D:xy P:y D:xy D:z2 P:z P:y D:xz D:xz P:y P:y D:xz D:z2 P:y D:z2 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 9 8 7 7 49 47 12 7 3 46 6 48 12 6 9 52 13 10 52 47 10 6 43 50 8 13 41 11 W W W W O O W W W O W O W W W O W W O O W W O O W W O W -1.571 0.00 436 A 9.37 7.11 5.81 3.98 3.35 3.20 3.12 3.04 2.81 2.49 2.31 2.27 2.23 1.93 1.90 1.85 1.83 1.77 1.68 1.61 1.50 1.43 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy D:x2-y2 D:x2-y2 P:y D:xy D:xz P:y D:yz D:yz D:x2-y2 D:z2 D:yz P:y D:xz P:x P:x P:y P:z P:z P:y P:y D:yz P:y -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 10 5 12 3 45 12 5 52 12 11 5 2 3 50 3 50 52 30 45 43 20 43 4 51 W W W W O W W O W W W W W O W O O O O O O O W O -1.475 0.00 437 A 8.55 6.40 3.46 2.95 2.83 2.57 2.54 2.04 1.96 1.93 1.79 1.73 1.73 1.67 1.56 1.51 1.49 1.39 1.36 1.32 1.29 1.28 1.27 1.24 1.21 1.17 1.16 1.11 1.08 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:yz D:xy D:yz P:y D:z2 D:xy D:yz D:z2 D:xy P:y P:y P:x D:yz D:z2 D:x2-y2 P:z D:z2 D:x2-y2 P:x D:xy D:xy D:z2 D:z2 P:x P:x D:yz D:xy D:xz D:z2 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 7 9 9 13 7 32 4 9 13 2 11 18 38 41 11 10 11 35 12 13 27 4 7 13 7 31 21 3 2 11 3 W W W W W O W W W W W O O O W W W O W W O W W W W O O W W W W -1.455 0.00 438 A 4.57 3.80 3.29 3.00 2.57 2.54 2.37 2.36 2.18 2.11 1.89 1.85 1.82 1.79 1.76 1.68 1.64 1.57 1.56 1.51 1.50 1.47 1.43 1.41 1.39 1.38 1.37 1.32 1.30 1.30 1.29 1.20 1.18 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 1 1 1 1 1 1 D:z2 D:z2 D:z2 D:x2-y2 D:z2 P:z D:z2 D:x2-y2 D:xz D:yz D:x2-y2 D:z2 D:xz D:x2-y2 P:y P:x D:xy D:yz D:xz D:xy D:xy D:yz P:z P:x P:x D:xy D:xy P:z D:z2 P:x D:yz D:yz D:xz P:y P:y -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 8 6 5 6 2 30 4 8 6 5 5 12 8 3 39 40 6 12 10 8 2 6 20 26 33 4 12 39 3 19 8 4 5 36 45 W W W W W O W W W W W W W W O O W W W W W W O O O W W O W O W W W O O -1.386 0.00 439 A 4.70 4.05 3.67 3.49 3.36 3.02 2.87 2.86 2.55 2.53 2.51 2.24 2.13 2.02 1.89 1.84 1.84 1.76 1.74 1.57 1.48 1.44 1.43 1.41 1.30 1.21 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:z2 D:z2 D:xz D:xz D:yz D:x2-y2 D:z2 D:x2-y2 D:yz D:z2 P:z D:x2-y2 D:x2-y2 D:xy D:xy P:y P:z D:xy D:xy P:y D:yz D:z2 P:x P:x D:x2-y2 P:y P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 3 5 10 12 3 10 4 12 5 2 37 11 13 13 11 36 23 3 5 22 11 10 35 34 4 38 24 W W W W W W W W W W O W W W W O O W W O W W O O W O O -1.096 0.00 440 A 3.47 3.25 3.22 3.17 3.08 2.97 2.65 2.42 2.28 2.23 2.12 2.05 1.90 1.86 1.81 1.80 1.46 1.38 1.27 1.26 1.24 1.22 1.13 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:yz D:xz D:xy D:z2 D:x2-y2 D:yz D:yz D:x2-y2 D:xy D:x2-y2 D:yz D:z2 D:xz D:z2 S P:x D:z2 P:z D:xy D:yz P:z P:x P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -10.970 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 2.00 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 8 11 12 13 2 4 4 9 7 8 10 3 5 5 6 1 35 10 44 3 7 33 34 30 W W W W W W W W W W W W W W W Si O W O W W O O O -1.069 0.00 441 A 6.29 4.69 4.45 3.98 3.81 3.45 3.42 2.39 2.38 2.37 2.29 2.11 2.04 1.92 1.82 1.64 1.62 1.44 1.23 1.20 1.15 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 D:yz P:y D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy P:z D:x2-y2 P:y D:x2-y2 P:z D:z2 D:xz D:yz D:z2 D:x2-y2 P:x D:xz P:z D:xy P:y D:z2 P:x -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 8 26 6 8 4 6 4 48 2 40 8 46 9 6 6 11 10 44 4 19 2 46 7 42 W O W W W W W O W O W O W W W W W O W O W O W O -1.019 0.00 442 A 7.69 7.09 6.05 5.80 5.72 4.28 4.04 3.98 3.54 2.72 2.72 2.68 2.36 2.20 2.18 1.90 1.87 1.72 1.72 -1.63 1.61 1.60 1.53 1.52 -1.44 1.35 -1.20 1.17 1.15 1.14 1.11 1.10 1.10 -1.09 -1.09 -1.07 -1.02 1.02 2 2 2 2 1 2 2 1 1 1 2 2 2 2 2 1 1 1 2 2 1 1 1 2 2 1 2 2 2 2 2 1 2 2 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y P:y P:y S S 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 2.536 2.536 -6.626 -6.626 -6.626 2.536 11.654 -18.745 11.654 2.536 2.536 2.536 2.536 -6.626 2.536 4.695 4.695 4.695 11.654 -6.626 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 137 145 141 144 137 161 148 141 144 145 96 132 101 139 112 148 96 161 155 129 101 132 155 153 239 264 235 134 127 97 143 112 113 230 235 233 237 139 H H H H H H H H H H H H H H H H H H H H H H H H C N C H H H H H H C C C C H -1.002 0.00 443 A 5.42 4.93 3.63 3.45 3.08 2.89 2.63 2.11 1.64 1.61 1.42 1.42 1.37 1.35 1.29 1.21 1.17 1.14 1.14 1.12 1.09 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:z2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:xy D:xy D:xz D:z2 D:z2 P:z P:y P:x P:x P:x S P:z D:x2-y2 P:x P:z D:xz D:z2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 2.536 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.80 1.33 1.33 0.80 0.80 13 11 2 4 10 13 4 8 2 12 7 18 26 53 51 22 145 32 11 44 25 11 9 W W W W W W W W W W W O O O O O H O W O O W W -0.995 0.00 444 A 11.75 9.11 9.00 8.25 6.26 5.95 5.35 4.99 4.82 3.63 3.50 -3.19 2.89 2.51 -2.37 2.36 2.23 2.21 -2.03 2.02 1.81 -1.80 1.76 -1.68 1.53 1.52 -1.50 -1.47 1.47 1.46 1.42 -1.40 1.40 1.37 -1.36 1.35 -1.34 1.29 1.25 -1.20 1.18 1.07 1.05 -1.03 1.03 2 2 2 1 1 2 2 2 1 2 1 2 1 2 2 1 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 1 1 2 1 1 1 2 1 S S S S S S S S S S S P:z S S P:z S S S P:z S S P:z S S S S S S S S S S S S P:z S P:z P:z S S S P:y S P:z S 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 4.695 -6.626 2.536 4.695 -6.626 2.536 2.536 4.695 2.536 -6.626 4.695 2.536 2.536 2.536 2.536 11.654 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 4.695 2.536 4.695 -5.426 -6.626 11.654 -6.626 -5.426 -6.626 4.695 -6.626 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.67 1.00 0.00 1.00 96 112 101 96 101 97 90 113 112 91 97 217 90 94 214 113 102 111 215 108 91 219 145 104 137 125 217 93 102 141 106 92 108 144 225 107 216 225 94 225 137 215 111 218 141 H H H H H H H H H H H C H H C H H H C H H C H H H H C H H H H H H H C H C C H C H C H C H -0.959 0.00 445 A 3.91 3.88 3.68 2.91 2.59 2.50 2.24 2.23 2.02 1.96 1.92 1.89 1.71 1.69 1.59 1.56 1.52 1.52 1.49 1.49 1.49 1.44 1.37 1.28 1.23 1.19 1.14 1.12 1.12 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:z2 D:yz D:z2 D:xy D:yz D:yz D:x2-y2 D:xy D:xy D:x2-y2 P:y D:z2 D:x2-y2 D:xz D:x2-y2 P:x P:z D:z2 D:xy D:xz P:z P:x P:x P:y P:y D:xz D:yz D:xy P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 4 11 7 9 9 2 13 7 3 6 11 6 51 2 2 8 5 24 44 4 8 6 27 46 42 47 49 10 8 5 19 W W W W W W W W W W W W O W W W W O O W W W O O O O O W W W O -0.933 0.00 446 A 9.87 3.70 3.66 3.61 3.22 2.82 2.74 2.49 2.24 2.23 1.96 1.92 1.80 1.78 1.76 1.54 1.51 1.51 1.51 1.50 1.49 1.48 1.35 1.33 1.32 1.25 1.25 1.09 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 D:xz P:x D:xy P:z D:yz D:yz D:xy D:z2 D:x2-y2 P:y D:yz D:z2 D:xy P:z P:y D:yz P:x D:xz D:z2 P:x D:yz D:xy D:xz D:z2 D:x2-y2 P:x D:xy D:x2-y2 P:y P:z -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 9 49 11 18 2 11 2 11 9 27 4 2 9 42 51 7 47 11 7 25 13 13 7 13 11 51 8 10 53 32 W O W O W W W W W O W W W O O W O W W O W W W W W O W W O O -0.881 0.00 447 A 4.99 3.68 3.30 3.09 2.91 2.74 2.53 2.34 2.11 2.11 1.98 1.96 1.94 1.82 1.73 1.69 1.64 1.54 1.44 1.40 1.37 1.34 1.33 1.30 1.26 1.22 1.20 1.20 1.19 1.14 1.14 1.12 1.11 1.07 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:x2-y2 D:xy D:yz D:z2 D:z2 D:z2 D:yz D:xz P:z D:yz D:xz D:yz D:xy D:yz P:x P:x P:y P:y P:y P:y D:x2-y2 D:xz P:x P:z P:y P:y D:xy D:yz P:y P:y D:z2 P:z P:y D:x2-y2 D:x2-y2 D:xz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 8 10 6 6 9 6 8 7 10 20 2 8 12 12 9 48 46 27 49 52 39 9 7 29 30 50 20 5 10 29 30 2 46 47 5 12 3 W W W W W W W W W O W W W W W O O O O O O W W O O O O W W O O W O O W W W -0.857 0.00 448 A 7.31 4.30 4.17 3.78 3.14 3.03 2.60 2.60 2.37 2.06 1.98 1.91 1.82 1.76 1.74 1.73 1.35 1.32 1.31 1.29 1.20 1.17 1.06 1.04 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:yz D:xz D:xy P:z D:xy D:z2 D:xz D:xy D:xz D:yz P:z D:xz P:z P:y D:xz P:z D:x2-y2 P:x D:xz P:y D:x2-y2 P:y D:xy D:yz P:z D:xy -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 12 13 7 12 21 6 10 5 13 3 7 19 10 52 53 4 45 6 47 9 52 7 28 10 4 50 8 W W W W O W W W W W W O W O O W O W O W O W O W W O W -0.839 0.00 449 A 7.41 6.46 3.58 3.34 3.14 2.90 2.84 2.70 2.51 2.41 2.27 2.19 1.96 1.79 1.77 1.76 1.57 1.48 1.31 1.29 1.26 1.07 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:xz D:z2 P:x D:yz P:z D:xy D:xz P:z P:x D:xy D:x2-y2 D:xz P:y D:yz D:x2-y2 D:yz P:z D:yz P:z D:xy D:x2-y2 D:xy P:z D:x2-y2 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 10 3 13 22 4 50 10 10 43 24 4 4 5 24 3 13 9 31 13 45 3 11 11 53 5 W W W O W O W W O O W W W O W W W O W O W W W O W -0.798 0.00 450 A 11.69 5.00 3.88 3.38 3.36 3.18 3.07 2.73 2.55 2.26 2.18 1.95 1.95 1.53 1.47 1.44 1.42 1.35 1.35 1.33 1.19 1.18 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 D:x2-y2 D:x2-y2 D:yz P:y D:xy D:xy D:x2-y2 D:z2 D:xy P:y P:x D:xz D:x2-y2 D:z2 P:y P:x P:x D:xy P:y D:xy P:x D:xy D:x2-y2 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 3 2 11 43 3 6 10 13 5 29 37 9 5 10 45 23 25 2 51 12 22 11 12 W W W O W W W W W O O W W W O O O W O W O W W -0.750 0.00 451 A 6.70 5.48 2.90 2.67 2.62 2.39 1.89 1.70 1.66 1.61 1.60 1.53 1.37 1.30 1.28 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:z2 D:x2-y2 P:x P:z D:yz D:yz D:z2 P:y D:yz D:x2-y2 P:z D:xy D:x2-y2 P:z D:x2-y2 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 3 10 6 3 37 43 13 3 13 29 6 6 19 13 2 46 4 W W W W O O W W W O W W O W W O W -0.722 0.00 452 A 9.17 6.60 5.78 5.09 4.66 4.56 4.56 4.25 4.12 4.08 3.83 3.26 3.04 2.64 -2.33 1.85 1.83 1.79 1.76 1.75 1.58 1.54 -1.51 1.48 -1.46 1.37 1.31 -1.29 1.26 -1.23 1.14 -1.12 1.08 1.08 -1.01 -1.00 2 2 2 2 2 2 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 2 2 1 1 2 2 2 2 2 1 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S P:y S D:x2-y2 P:y S S S S S S S S 2.536 2.536 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 -6.626 11.654 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 2.536 11.654 2.536 4.695 -6.626 -4.627 4.695 2.536 2.536 2.536 11.654 -18.745 2.536 2.536 2.536 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 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 0.00 1.00 0.80 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 193 171 194 165 166 183 175 189 193 192 182 171 192 165 260 189 182 194 169 175 166 170 256 186 246 183 2 249 176 163 174 252 265 185 179 168 H H H H H H H H H H H H H H C H H H H H H H C H C H W C H H H C N H H H -0.718 0.00 453 A 10.92 10.17 9.97 9.84 8.77 8.71 -6.55 5.63 4.82 4.20 3.82 -3.48 -3.24 3.22 3.22 2.84 2.51 2.44 -2.36 2.32 -2.31 -2.30 2.23 -2.22 2.03 1.86 -1.74 -1.63 1.53 1.40 1.36 -1.33 1.27 1.23 -1.21 1.20 1.18 -1.17 -1.13 1.12 1.07 1.05 1.03 2 1 2 1 2 1 2 2 1 1 2 2 2 1 2 2 2 2 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 2 2 1 2 2 2 1 1 2 S S S S S S P:y S S P:y S P:y P:y S S S S S P:z S P:y P:y P:z P:z P:z P:x P:y P:y S S P:y P:y S S P:y S S S S S P:y S S 2.536 -6.626 2.536 -6.626 2.536 -6.626 4.695 2.536 -6.626 -5.426 2.536 4.695 4.695 -6.626 2.536 2.536 2.536 2.536 4.695 -6.626 4.695 4.695 -5.426 4.695 -5.426 -5.426 4.695 -5.426 -6.626 2.536 -5.426 4.695 -6.626 -18.745 4.695 2.536 -6.626 2.536 16.011 2.536 10.872 -6.626 2.536 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.67 0.67 0.00 0.67 1.00 0.00 0.67 0.00 1.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 90 90 94 97 97 94 217 125 105 216 105 216 214 125 109 108 111 101 216 101 221 225 217 214 214 217 215 217 109 106 214 229 108 263 219 124 111 95 263 99 97 104 104 H H H H H H C H H C H C C H H H H H C H C C C C C C C C H H C C H N C H H H N H H H H -0.711 0.00 454 A 8.49 7.70 5.71 4.90 4.33 4.26 3.97 3.67 3.63 3.49 3.21 3.17 3.13 2.88 2.77 2.59 2.38 2.29 2.13 -1.93 -1.91 1.62 1.60 1.55 1.49 1.46 1.42 -1.28 -1.19 -1.17 1.15 -1.06 1.05 1.05 2 2 2 2 1 2 2 2 2 2 1 1 1 1 2 2 1 1 2 2 2 1 2 2 2 2 1 2 2 2 1 2 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 11.654 11.654 -6.626 2.536 2.536 2.536 2.536 -18.745 11.654 4.695 2.536 -6.626 2.536 -6.626 -6.626 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 84 83 70 80 83 72 71 63 59 65 84 72 80 63 78 82 70 59 62 206 201 65 75 69 57 89 262 212 209 66 82 81 71 78 H H H H H H H H H H H H H H H H H H H C C H H H H H N C C H H H H H -0.692 0.00 455 A 11.31 4.67 4.58 3.99 3.76 3.03 3.02 2.54 2.44 2.38 2.19 2.17 2.00 1.49 1.48 1.44 1.41 1.22 1.22 1.21 1.19 1.17 1.13 1.13 1.07 1.05 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 2 1 1 1 1 D:xz D:z2 D:z2 D:xy P:z D:yz D:z2 P:x P:z D:xy D:yz D:yz D:x2-y2 P:y D:xz P:y P:y P:z D:z2 D:x2-y2 P:x P:x P:y P:z D:xz P:y P:z D:yz P:x -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 3.974 -9.204 -9.204 -4.627 -9.204 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 0.80 1.33 5 12 7 12 45 7 11 36 21 2 5 2 11 28 12 47 34 28 9 7 34 51 52 18 5 27 52 9 42 W W W W O W W O O W W W W O W O O O W W O O O O W O O W O -0.674 0.00 456 A 10.88 6.72 6.14 5.35 4.55 3.95 2.97 2.45 2.02 1.39 1.21 1.18 1.18 1.15 1.07 1.06 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:yz P:x D:xy P:y D:xz P:y D:z2 D:z2 P:y D:yz D:yz P:z D:z2 P:x D:xy D:xz -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 5 12 12 23 5 45 7 52 12 13 30 4 13 52 10 22 8 6 W W W O W O W O W W O W W O W O W W -0.595 0.00 457 A 9.05 8.41 7.50 7.12 6.90 6.47 6.16 6.04 6.02 5.96 5.45 5.24 5.07 4.67 4.41 -4.33 -3.95 -3.91 3.79 3.44 3.38 -3.19 -3.16 2.86 -2.85 -2.73 -2.46 2.05 1.87 1.71 1.44 -1.37 1.36 -1.33 1.15 -1.12 -1.12 1.09 -1.04 2 2 2 2 1 2 1 2 1 1 1 2 2 1 1 2 2 2 2 1 2 2 2 1 2 2 2 1 1 2 1 2 2 2 2 2 2 1 2 S S S S S S S S S S S S S S S P:x P:x P:z S S S P:x P:x S P:y P:x P:x P:x S S S P:z S P:x S P:z P:z S P:z 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 2.536 -6.626 -6.626 4.695 4.695 4.695 2.536 -6.626 2.536 4.695 4.695 -6.626 4.695 4.695 4.695 -5.426 -6.626 2.536 -6.626 4.695 2.536 4.695 2.536 4.695 4.695 -6.626 4.695 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 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 153 137 148 128 137 139 132 132 128 153 148 158 127 127 139 231 239 235 145 129 129 241 233 145 236 235 230 230 158 155 136 233 136 243 143 231 230 140 237 H H H H H H H H H H H H H H H C C C H H H C C H C C C C H H H C H C H C C H C -0.510 0.00 458 A 12.26 10.03 7.68 6.64 6.36 5.77 5.54 5.32 4.44 -4.12 4.02 3.56 3.44 3.34 3.32 2.84 2.70 -2.57 2.51 2.50 2.44 2.39 -2.35 2.28 -2.21 2.05 2.03 1.97 1.92 1.92 1.84 1.81 1.77 -1.71 -1.62 -1.48 1.40 -1.37 1.35 -1.26 -1.25 -1.19 -1.17 -1.06 1.04 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 1 1 2 1 1 1 2 2 2 2 1 2 1 1 2 1 1 2 2 2 2 2 2 1 2 2 2 2 2 1 S S S S S S S S S P:z S S S S S S S P:x S S S S P:x S P:z S S S S S S S S S P:z S S S S P:x P:x P:x P:y P:z S 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 4.695 -6.626 2.536 2.536 2.536 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 2.536 4.695 2.536 4.695 -6.626 2.536 -6.626 -6.626 2.536 -6.626 -6.626 2.536 11.654 4.695 2.536 2.536 2.536 -6.626 4.695 4.695 4.695 4.695 4.695 -6.626 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 154 136 136 154 152 161 134 143 160 231 129 129 141 140 134 161 145 239 152 143 128 139 231 153 235 160 127 141 139 155 140 127 159 243 243 126 144 142 155 233 237 230 237 239 159 H H H H H H H H H C H H H H H H H C H H H H C H C H H H H H H H H C C H H H H C C C C C H -0.426 0.00 459 A 3.62 3.08 2.52 2.49 2.31 2.14 2.12 2.11 1.94 1.90 1.73 1.66 1.59 -1.55 1.52 1.50 1.38 1.36 1.35 1.21 1.21 1.18 1.13 1.10 1.10 1.04 1.02 1.02 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 D:x2-y2 D:xz S D:xy D:yz D:xz D:xy D:yz S D:xz D:xy D:x2-y2 D:z2 P:z P:x D:xz D:xy D:xz D:yz S D:yz S P:y P:y P:y D:xy S P:z -4.627 -4.627 -6.626 -4.627 -4.627 -4.627 -4.627 -4.627 2.536 -4.627 -4.627 -4.627 -4.627 4.695 -9.204 -4.627 -4.627 -4.627 -4.627 2.536 -4.627 -6.626 -9.204 -9.204 -9.204 -4.627 -6.626 -9.204 0.80 0.80 1.00 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 1.33 0.80 0.80 0.80 0.80 0.00 0.80 1.00 1.33 1.33 1.33 0.80 1.00 1.33 12 3 166 6 13 5 11 5 166 10 5 9 4 248 23 9 2 7 7 169 2 175 30 52 28 10 169 20 W W H W W W W W H W W W W C O W W W W H W H O O O W H O -0.403 0.00 460 A 12.65 11.10 -7.74 5.07 4.61 4.38 4.20 4.16 3.91 -3.65 -3.51 3.24 3.18 3.00 2.78 2.69 2.64 2.59 2.51 2.45 -2.44 2.19 -2.15 2.12 2.11 -1.98 1.92 1.86 1.84 1.74 1.67 1.65 1.64 -1.54 1.47 1.43 1.31 1.31 1.26 1.25 1.23 -1.23 1.23 1.20 1.17 -1.14 -1.14 -1.13 -1.11 -1.07 1.06 1.04 1.03 1.00 1 2 2 2 2 1 1 2 1 2 2 2 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 1 2 2 1 2 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 S S P:z S S S S S S P:z P:x S S S S S S S S S P:z S P:z S S P:z S S S S S S S P:z S S S P:z S S S P:x S S S P:z P:x S S P:z S S P:z S -6.626 2.536 4.695 2.536 2.536 -6.626 -6.626 2.536 -6.626 4.695 4.695 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 -6.626 4.695 2.536 4.695 -6.626 2.536 4.695 -6.626 -6.626 2.536 -6.626 2.536 2.536 -6.626 4.695 -6.626 2.536 2.536 -5.426 -6.626 2.536 2.536 4.695 2.536 2.536 2.536 4.695 4.695 2.536 2.536 4.695 2.536 -6.626 -5.426 -6.626 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 1.00 166 166 248 183 169 175 183 113 169 252 217 91 162 102 113 91 189 175 124 162 256 194 249 96 164 246 102 194 107 174 174 111 164 247 124 96 181 248 189 185 101 225 123 97 178 257 214 168 167 260 100 97 246 107 H H C H H H H H H C C H H H H H H H H H C H C H H C H H H H H H H C H H H C H H H C H H H C C H H C H H C H -0.397 0.00 461 A 9.41 -7.63 6.57 6.38 6.33 5.45 5.15 4.97 4.82 4.14 4.13 3.84 3.31 -3.27 3.03 3.01 2.96 2.64 -2.63 2.61 2.61 -2.45 2.22 2.22 2.10 1.91 1.85 1.83 1.83 1.81 1.63 -1.60 1.59 1.58 -1.55 -1.54 1.51 1.39 1.39 -1.36 1.32 -1.20 1.20 1.12 1.08 -1.04 1.01 2 2 2 1 2 1 2 1 2 1 1 2 2 2 1 2 1 2 2 2 2 2 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 2 1 2 2 2 1 2 2 2 1 S P:x S S S S S S S S S S S P:z S S S S P:x S S P:x S S S S S S S S S P:x S S S P:z S S S P:x S P:x S S S P:z S 2.536 4.695 2.536 -6.626 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 4.695 -6.626 2.536 -6.626 2.536 4.695 2.536 2.536 4.695 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 -6.626 2.536 4.695 -6.626 -6.626 2.536 4.695 -6.626 2.536 -6.626 4.695 2.536 4.695 -6.626 2.536 2.536 4.695 -6.626 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 113 217 102 113 91 166 124 91 166 96 102 107 111 248 124 97 97 96 225 101 123 214 100 183 106 175 107 169 183 104 104 221 111 169 98 252 101 108 123 216 162 229 100 175 189 256 162 H C H H H H H H H H H H H C H H H H C H H C H H H H H H H H H C H H H C H H H C H C H H H C H -0.350 0.00 462 A 10.29 9.19 8.25 7.56 6.47 5.66 -4.63 4.61 -4.40 4.38 4.10 3.85 3.58 -3.32 -3.05 -2.86 2.62 -2.60 2.57 2.40 2.38 2.31 2.29 2.20 2.12 -1.61 1.61 1.58 -1.58 1.57 1.41 1.39 -1.23 1.22 1.19 -1.18 1.16 1.11 1.10 -1.09 1.07 1.04 -1.03 1.02 2 1 2 1 2 1 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 1 2 1 1 2 2 1 2 2 1 2 2 1 2 2 2 2 1 2 2 1 2 2 S S S S S S P:y S P:y S S S S P:y P:y P:y S P:y S S S S S S S P:z S S P:z S S S P:z S S P:y S S S P:z S S P:y S 2.536 -6.626 2.536 -6.626 2.536 -6.626 4.695 2.536 4.695 2.536 2.536 -6.626 2.536 4.695 4.695 4.695 2.536 4.695 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 4.695 2.536 -6.626 4.695 2.536 -6.626 2.536 4.695 -6.626 2.536 4.695 2.536 2.536 -6.626 4.695 2.536 -6.626 4.695 2.536 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 63 63 70 54 54 70 208 75 212 89 83 83 59 201 206 210 65 207 57 89 78 59 87 57 87 211 56 75 208 74 65 88 198 78 80 204 69 182 182 212 148 88 199 71 H H H H H H C H C H H H H C C C H C H H H H H H H C H H C H H H C H H C H H H C H H C H -0.343 0.00 463 A 12.55 11.68 10.96 10.31 6.92 6.70 6.63 -5.90 5.76 5.62 5.25 -5.23 -4.27 4.21 3.94 -3.93 3.86 3.78 -3.72 3.60 3.20 2.46 2.36 1.99 1.75 1.70 -1.65 -1.58 1.56 1.50 -1.45 -1.41 1.24 -1.21 1.15 1.12 1.07 -1.07 -1.03 2 1 2 1 1 2 2 2 1 1 2 2 2 2 2 2 2 2 2 1 2 1 2 1 1 2 2 2 1 2 2 2 1 2 1 2 2 2 2 S S S S S S S P:x S S S P:x P:x S S P:x S S P:x S S S S S S S P:y S P:z S P:x P:y S S S S S P:y S 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 4.695 -6.626 -6.626 2.536 4.695 4.695 2.536 2.536 4.695 2.536 2.536 4.695 -6.626 2.536 -6.626 2.536 -6.626 -6.626 2.536 4.695 11.654 -5.426 2.536 4.695 4.695 -6.626 11.654 -6.626 2.536 2.536 4.695 2.536 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 182 182 174 174 167 193 171 248 165 193 165 256 252 167 196 247 185 176 260 171 170 176 186 185 196 175 253 256 247 183 249 256 175 252 170 189 188 250 179 H H H H H H H C H H H C C H H C H H C H H H H H H H C C C H C C H C H H H C H -0.252 0.00 464 A 8.07 5.41 4.55 4.01 3.81 3.67 3.50 3.43 3.35 3.17 2.77 2.57 2.48 2.27 2.19 2.19 2.02 2.00 1.99 1.94 1.92 1.91 1.89 1.82 1.81 1.66 1.65 1.57 1.56 1.54 -1.50 -1.49 1.44 1.37 1.36 1.33 -1.26 1.22 1.18 1.15 -1.14 -1.14 -1.13 1.11 1.07 1.06 -1.06 -1.03 1.01 2 1 2 2 2 1 2 1 1 1 2 2 2 2 2 2 1 2 1 1 2 1 1 2 2 2 1 3 2 2 2 2 1 1 1 1 2 1 1 1 2 2 2 2 1 1 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S P:z P:z P:y S S S P:y S S 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 2.536 -6.626 -6.626 2.536 2.536 2.536 -6.626 1.301 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 4.695 4.695 4.695 2.536 -6.626 -6.626 4.695 2.536 2.536 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 149 149 138 144 109 129 159 144 133 138 129 133 153 112 160 148 153 106 96 112 145 90 159 158 119 94 109 7 90 99 147 117 137 145 99 141 214 94 106 160 231 225 241 108 148 63 239 161 63 H H H H H H H H H H H H H H H H H H H H H H H H H H H W H H H H H H H H C H H H C C C H H H C H H -0.228 0.00 465 A 11.44 10.92 9.44 9.28 9.20 8.38 -7.09 -6.82 6.15 5.98 5.62 5.59 4.94 4.89 -4.83 4.80 4.79 4.41 3.78 3.10 2.89 -2.82 2.57 -2.54 2.31 2.20 2.20 2.09 -1.89 1.88 -1.78 -1.77 -1.60 1.56 1.49 1.25 -1.18 -1.11 1.09 2 1 2 1 2 2 2 2 2 1 1 2 1 2 2 2 2 1 2 2 1 2 1 2 2 1 1 1 2 1 2 2 2 2 1 2 2 2 2 S S S S S S P:x P:x S S S S S S P:x S S S S S S P:x S S S S S S P:z S P:z P:x P:x S S S P:y P:z S 2.536 -6.626 2.536 -6.626 2.536 2.536 4.695 4.695 2.536 -6.626 -6.626 2.536 -6.626 2.536 4.695 2.536 2.536 -6.626 2.536 2.536 -6.626 4.695 -6.626 2.536 2.536 -6.626 -6.626 -6.626 4.695 -6.626 4.695 4.695 4.695 2.536 -6.626 2.536 4.695 4.695 2.536 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 62 62 71 84 82 84 208 201 65 88 71 69 82 78 212 80 88 65 59 79 80 206 69 81 87 87 59 78 198 54 199 207 210 77 79 85 200 205 54 H H H H H H C C H H H H H H C H H H H H H C H H H H H H C H C C C H H H C C H -0.174 0.00 466 A 9.40 7.19 6.11 6.10 5.60 5.59 3.73 -3.69 3.66 3.24 2.60 2.53 -2.44 2.39 -2.37 2.35 -2.32 2.22 2.13 2.07 1.66 -1.61 1.55 1.50 -1.42 1.31 1.30 1.27 1.23 1.16 -1.15 1.15 1.13 1.10 -1.10 -1.07 1.05 1.05 -1.02 2 1 1 1 1 1 2 2 1 2 2 2 2 1 2 1 2 2 2 2 1 2 2 1 2 2 1 1 1 1 2 2 1 1 2 2 2 2 2 S P:z S P:x S S S S S S S S P:z S S S S S S S S P:y S P:y P:z S S S S S S S P:x S P:z P:y S S S 2.536 -5.426 -6.626 -5.426 -6.626 -18.745 2.536 16.011 -6.626 2.536 2.536 2.536 4.695 -6.626 2.536 -6.626 11.654 2.536 2.536 2.536 -6.626 4.695 2.536 -5.426 4.695 2.536 -6.626 -6.626 -13.915 -6.626 2.536 2.536 -5.426 -6.626 4.695 4.695 2.536 2.536 2.536 0.00 0.67 1.00 0.67 1.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 1.00 1.00 2.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 106 217 96 214 106 263 99 263 99 107 114 112 217 104 98 112 222 96 90 121 100 214 100 216 225 115 114 107 222 90 91 144 216 144 219 218 94 138 95 H C H C H N H N H H H H C H H H C H H H H C H C C H H H C H H H C H C C H H H -0.093 0.00 467 A 7.74 7.57 7.04 5.32 4.84 4.72 4.47 4.32 4.28 4.27 -3.97 3.89 3.85 3.67 3.61 -3.59 3.52 -3.32 3.29 3.24 3.14 3.00 2.79 2.71 2.67 2.51 2.44 2.32 2.12 1.95 -1.89 1.88 -1.81 -1.81 1.79 1.74 -1.58 -1.54 -1.52 1.45 -1.43 1.43 1.42 -1.38 -1.35 -1.30 -1.29 1.28 1.25 -1.23 -1.21 1.20 1.19 -1.14 -1.13 1.06 -1.05 1 1 2 2 1 1 2 2 1 2 2 1 2 2 2 2 1 2 1 1 1 1 2 2 2 2 1 2 1 1 2 2 2 2 2 2 2 2 2 1 1 1 2 2 2 2 2 1 2 2 2 1 1 2 2 1 2 S P:y S S S S S S S S P:y S S S S P:x S P:y P:x S S P:z P:x S S S P:z S S P:y S S S S S S P:x S S S P:y S P:y P:x P:z S P:z S P:y P:y P:y S S P:y P:y P:y P:y -6.626 -5.426 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 2.536 4.695 -6.626 2.536 2.536 2.536 4.695 -6.626 4.695 -5.426 -6.626 -6.626 -5.426 4.695 2.536 2.536 2.536 -5.426 2.536 -6.626 -7.230 2.536 2.536 11.654 2.536 2.536 2.536 4.695 2.536 16.011 -18.745 -5.426 -6.626 4.695 4.695 4.695 11.654 4.695 -6.626 4.695 4.695 7.792 -6.626 -6.626 4.695 4.695 -5.426 4.695 1.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 1.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 169 248 189 169 165 193 175 193 171 165 256 182 192 174 183 252 189 252 248 175 183 249 248 182 181 171 248 164 174 265 168 185 247 173 186 191 260 180 265 265 256 166 260 246 249 260 252 164 248 249 265 191 181 250 255 250 259 H C H H H H H H H H C H H H H C H C C H H C C H H H C H H N H H C H H H C H N N C H C C C C C H C C N H H C C C C -0.086 0.00 468 A 6.83 4.29 3.71 3.39 3.00 3.00 -2.88 2.85 -2.81 2.74 2.57 2.56 2.44 -2.37 2.35 2.31 2.27 2.25 2.11 1.95 1.92 -1.89 1.85 1.82 1.82 1.80 -1.69 1.67 -1.65 1.60 1.59 1.52 1.51 1.48 1.43 1.42 1.41 1.30 1.26 -1.22 1.20 1.20 1.16 1.11 1.10 1.09 1.08 -1.07 -1.07 1.06 1.02 1.01 1 1 2 1 2 1 2 2 2 1 1 2 2 2 2 1 1 1 1 1 2 2 1 1 2 1 2 2 2 1 1 2 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 2 2 1 1 1 S P:z S S S P:x S S P:x S S S S P:x S S S S P:y S S P:x P:y S S S P:z S P:x P:x S S S S P:z S P:z S P:x P:x S S P:z P:y P:z S S P:x S S S S -6.626 -5.426 2.536 -18.745 2.536 -5.426 16.011 2.536 4.695 -6.626 -6.626 2.536 2.536 4.695 2.536 -6.626 -6.626 -6.626 -5.426 -6.626 2.536 4.695 -5.426 -6.626 2.536 -6.626 4.695 2.536 4.695 -5.426 -6.626 2.536 -6.626 2.536 -5.426 2.536 -5.426 2.536 -5.426 4.695 2.536 2.536 -5.426 -5.426 -5.426 -6.626 -6.626 4.695 11.654 -6.626 -6.626 -6.626 1.00 0.67 0.00 2.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.67 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.67 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 1.00 132 233 132 264 160 230 264 125 239 145 128 145 137 241 159 160 131 154 232 136 109 233 231 146 128 129 235 152 243 232 125 153 140 143 232 129 231 141 233 237 131 154 217 235 241 137 109 245 231 152 159 143 H C H N H C N H C H H H H C H H H H C H H C C H H H C H C C H H H H C H C H C C H H C C C H H C C H H H 0.000 0.00 469 A 12.52 7.57 6.00 3.76 3.61 3.25 -3.14 3.12 2.91 -2.85 2.73 2.68 -2.59 2.56 2.55 2.43 2.35 2.34 -2.34 2.30 2.23 2.20 2.14 2.09 2.06 2.01 1.95 1.78 1.56 1.56 -1.55 1.55 1.53 -1.48 1.42 1.35 1.35 1.34 1.33 -1.29 -1.27 1.12 -1.08 1.08 1.00 2 1 2 1 2 2 2 2 1 2 2 2 2 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 2 2 2 2 2 S S S S S S P:y S S P:y S S S S S S S S P:y S S P:z S S P:y S S S S S S S S S S S S S S P:y P:x S P:x S S 2.536 -6.626 2.536 -6.626 2.536 2.536 4.695 2.536 -6.626 4.695 2.536 2.536 11.654 2.536 -6.626 2.536 -6.626 -6.626 4.695 -18.745 -6.626 -5.426 2.536 -6.626 -5.426 2.536 -6.626 -6.626 -13.915 2.536 16.011 -6.626 -6.626 2.536 -6.626 -6.626 -13.915 -6.626 -6.626 4.695 4.695 2.536 4.695 2.536 2.536 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 1.00 0.67 0.00 1.00 0.67 0.00 1.00 1.00 2.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 125 125 123 123 105 145 221 124 145 229 146 138 229 109 140 160 90 138 225 263 146 217 155 94 216 140 160 105 229 99 263 124 155 147 113 97 217 109 99 214 237 144 245 94 97 H H H H H H C H H C H H C H H H H H C N H C H H C H H H C H N H H H H H C H H C C H C H H 0.077 0.00 470 A 9.24 7.28 5.63 4.75 4.73 4.27 3.10 -2.89 2.86 2.76 2.59 2.55 2.54 2.50 2.32 2.18 2.18 -2.15 2.09 2.07 -1.79 1.76 1.71 1.61 1.49 1.42 1.40 -1.40 1.37 1.37 1.29 -1.28 1.28 -1.23 1.22 1.16 1.15 1.14 1.11 1.06 1.06 -1.05 2 2 1 2 1 2 1 2 1 2 1 2 1 2 2 2 1 2 2 1 2 1 1 1 2 2 1 2 1 2 2 2 1 2 1 2 1 1 2 1 2 2 S S S S S S P:z S S S S S S S S S S P:y S S S S S S S S S P:y S P:z S S P:y P:x S S P:z S S P:y S P:y 2.536 2.536 -6.626 2.536 -6.626 2.536 -5.426 11.654 -18.745 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 -6.626 4.695 2.536 -6.626 16.011 -6.626 -13.915 -6.626 2.536 2.536 -6.626 4.695 -6.626 4.695 2.536 2.536 -5.426 4.695 -6.626 2.536 -5.426 -6.626 2.536 -5.426 2.536 4.695 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 2.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 2.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 161 160 161 159 160 119 233 245 264 108 159 152 119 123 132 134 136 237 141 132 264 108 245 144 109 106 123 245 134 233 136 117 231 233 152 107 231 141 158 232 143 227 H H H H H H C C N H H H H H H H H C H H N H C H H H H C H C H H C C H H C H H C H C 0.101 0.00 471 A 4.45 4.34 4.12 4.05 3.48 3.33 -2.88 2.83 2.70 2.63 2.43 2.42 2.26 2.22 2.20 2.10 2.02 1.99 1.98 1.77 1.73 1.71 1.69 1.52 1.48 1.35 -1.35 1.34 1.24 1.24 -1.22 1.21 1.21 1.12 1.10 1.06 1.03 1.00 2 2 1 2 2 1 2 2 2 1 2 2 2 1 1 1 2 2 1 1 2 1 2 3 2 1 2 1 1 1 1 1 1 1 2 2 2 2 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 P:y S S S S S S P:x S S S S S 2.536 2.536 -5.426 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 -18.745 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 1.301 2.536 -5.426 16.011 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 2.536 2.536 2.536 2.536 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 2.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 194 191 247 192 73 192 179 190 178 191 74 186 72 194 167 265 170 188 170 73 181 171 171 3 89 248 265 178 186 72 179 190 248 74 175 155 83 159 H H C H H H H H H H H H H H H N H H H H H H H W H C N H H H H H C H H H H H 0.129 0.00 472 A 9.40 5.88 4.90 4.84 4.17 3.64 3.22 3.14 3.14 3.09 3.05 3.04 3.00 2.89 2.71 2.59 2.42 2.40 -2.22 2.10 -1.81 1.80 1.77 1.73 1.72 1.60 1.59 1.43 1.34 1.29 1.28 -1.28 1.26 -1.25 1.20 1.16 1.13 -1.13 1.13 1.09 -1.09 1.06 2 1 2 2 2 2 2 2 2 1 1 1 1 1 2 1 1 2 2 1 2 2 1 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 1 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S P:z S S S P:y S S P:y S 2.536 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 11.654 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 2.536 4.695 2.536 4.695 2.536 2.536 2.536 4.695 -6.626 2.536 4.695 2.536 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 123 123 159 155 107 124 127 146 139 107 127 155 159 139 158 146 124 161 147 132 229 132 91 143 106 144 128 161 158 100 128 229 113 245 91 145 115 243 143 100 235 109 H H H H H H H H H H H H H H H H H H H H C H H H H H H H H H H C H C H H H C H H C H 0.183 0.00 473 A 8.49 5.16 5.14 5.02 4.78 4.01 3.83 2.77 2.43 -2.30 2.30 2.20 2.17 -2.17 2.12 2.10 -1.86 1.84 1.81 1.81 1.80 1.71 1.59 -1.54 1.52 1.51 1.48 1.46 1.43 1.42 1.39 1.34 1.34 1.32 -1.28 -1.25 1.21 1.16 -1.16 -1.15 -1.14 1.10 1.08 1.03 1.01 2 1 2 1 2 1 1 1 1 2 2 2 2 2 1 1 2 1 2 1 1 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 1 1 2 2 2 1 2 2 2 S S S S S S S S S P:y S S S P:y S S P:y S S S S S S P:y S S S P:x S S S S S S P:y P:y S S P:z S P:x S S S S 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 4.695 2.536 2.536 2.536 4.695 -6.626 -6.626 4.695 -6.626 2.536 -6.626 -6.626 -6.626 2.536 4.695 2.536 -6.626 2.536 -5.426 2.536 2.536 -6.626 2.536 2.536 -6.626 4.695 4.695 -6.626 -6.626 4.695 11.654 4.695 -6.626 2.536 2.536 2.536 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 155 155 144 144 107 107 91 133 99 239 91 143 100 214 149 128 235 100 121 138 113 94 94 243 149 105 138 231 127 113 127 99 124 143 241 233 136 121 236 243 222 124 192 133 134 H H H H H H H H H C H H H C H H C H H H H H H C H H H C H H H H H H C C H H C C C H H H H 0.196 0.00 474 A 3.42 3.25 3.17 2.90 2.85 2.75 2.67 2.54 2.27 2.05 1.99 1.97 1.87 1.76 1.75 1.74 1.71 1.64 1.56 1.53 1.51 -1.50 1.47 1.47 1.42 1.40 1.38 1.37 1.37 1.36 1.35 1.35 1.32 1.31 -1.31 1.26 1.25 -1.23 -1.21 1.19 1.18 1.18 1.15 1.14 1.14 1.13 1.11 1.11 1.07 1.06 -1.06 1.03 2 1 2 1 2 2 1 2 1 2 2 1 2 1 2 2 1 2 1 1 1 2 2 1 2 2 1 2 1 2 2 1 2 2 2 1 1 2 2 2 2 2 1 2 1 1 1 1 1 1 2 1 S S S S S S S S S S S S S S S S S S S S S P:y S S S S S S S S S P:z S S P:y S S P:z P:x S S S S S S S S P:z P:z S S S 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 4.695 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 -5.426 2.536 2.536 4.695 -6.626 -6.626 4.695 4.695 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 2.536 -6.626 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.67 0.67 1.00 0.00 1.00 83 83 89 57 112 72 112 57 107 107 100 89 75 99 138 192 91 148 148 100 54 214 108 56 54 87 72 63 138 99 121 233 140 102 222 87 192 212 225 71 56 139 71 114 97 96 133 208 217 127 58 140 H H H H H H H H H H H H H H H H H H H H H C H H H H H H H H H C H H C H H C C H H H H H H H H C C H H H 0.228 0.00 475 A 7.05 5.71 4.05 3.81 3.18 2.92 2.63 -2.53 2.53 2.51 -2.25 2.21 2.14 1.99 1.80 1.78 1.76 1.73 1.72 1.64 1.63 1.62 1.60 -1.57 -1.53 1.52 1.50 1.48 1.40 1.38 1.24 1.23 1.21 1.19 1.14 1.13 -1.11 1.11 1.08 -1.07 1.03 1.03 -1.02 1.01 2 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 2 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 2 1 2 2 1 2 1 S S S S S S S P:z S S P:z S S S S S S S S S S S S P:y P:y P:z S S S S S S S P:x S S P:x S S P:x S S P:y S 2.536 -6.626 2.536 2.536 -6.626 -6.626 2.536 4.695 2.536 -6.626 4.695 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 2.536 -6.626 4.695 4.695 -5.426 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 2.536 4.695 2.536 -6.626 4.695 2.536 -6.626 4.695 -6.626 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 112 112 108 123 144 108 144 229 155 123 221 102 128 143 100 83 83 106 72 97 155 90 102 214 222 217 143 106 89 104 99 100 138 231 90 111 217 104 136 239 96 57 235 133 H H H H H H H C H H C H H H H H H H H H H H H C C C H H H H H H H C H H C H H C H H C H 0.279 0.00 476 A 5.73 5.43 4.84 4.34 3.27 3.17 2.62 2.50 2.47 2.40 2.01 1.72 1.71 1.70 -1.62 1.55 1.50 -1.47 1.47 1.44 1.42 1.40 -1.39 1.38 1.34 1.28 1.24 -1.23 1.21 1.20 -1.16 1.15 1.08 1.07 1.03 -1.01 2 1 2 1 2 1 1 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 2 2 2 2 1 1 2 1 2 S S S P:z S S S S S S S S S S P:z S S P:z S P:y S S P:z S S S S P:y S S P:x S S S S P:x 2.536 -6.626 2.536 -5.426 2.536 -6.626 -6.626 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 4.695 -6.626 -6.626 4.695 2.536 -5.426 -6.626 2.536 4.695 -6.626 -6.626 2.536 -18.745 4.695 2.536 2.536 4.695 -6.626 -6.626 2.536 -6.626 4.695 0.00 1.00 0.00 0.67 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 148 148 72 233 85 72 85 123 144 144 138 159 123 112 229 138 133 231 140 209 129 192 221 105 112 84 264 239 73 82 241 140 84 105 153 237 H H H C H H H H H H H H H H C H H C H C H H C H H H N C H H C H H H H C 0.293 0.00 477 A 7.57 6.31 5.83 4.46 3.55 -3.48 2.79 -2.60 2.45 2.28 2.23 2.18 2.13 2.10 2.10 1.91 1.65 1.65 -1.38 1.37 1.28 1.23 1.21 1.15 1.06 -1.05 1.02 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 2 1 2 2 2 2 2 1 P:y S S S P:z S P:x P:x S S S P:y S S S P:z S P:z P:x S S S S S S S P:z -5.426 -6.626 2.536 -18.745 -5.426 16.011 -5.426 4.695 -6.626 2.536 2.536 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 4.695 2.536 -6.626 2.536 2.536 2.536 2.536 11.654 -5.426 0.67 1.00 0.00 2.00 0.67 0.00 0.67 0.00 1.00 0.00 0.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 209 85 85 262 208 262 207 202 54 84 148 210 84 57 148 210 56 233 201 54 72 80 63 57 72 202 207 C H H N C N C C H H H C H H H C H C C H H H H H H C C 0.356 0.00 478 A 4.06 3.77 -3.42 3.29 3.04 2.97 2.94 2.84 2.46 2.45 2.16 2.14 2.09 2.02 -1.94 1.90 1.85 1.78 1.77 1.72 -1.71 1.70 1.66 1.66 1.60 1.56 -1.56 -1.51 -1.46 1.46 1.45 1.39 1.37 1.30 1.27 1.23 1.20 1.19 1.12 1.10 1.06 1.06 1.05 1.01 1.01 1.01 2 1 2 2 2 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 1 1 1 2 1 2 2 2 2 1 2 1 2 2 2 2 1 2 1 2 2 1 2 2 1 S S P:x S S S S S S S S S S S P:z S S S S S P:z S S S S S P:x P:z P:z S S S S S S S S S S S S S S S S P:x 2.536 -6.626 4.695 2.536 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 4.695 -6.626 -6.626 2.536 2.536 2.536 4.695 -6.626 -6.626 -6.626 2.536 -6.626 4.695 4.695 4.695 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 2.536 -10.970 2.536 2.536 -6.626 2.536 2.536 -5.426 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 1.00 0.00 0.00 0.67 78 164 247 190 69 170 76 162 57 77 170 78 175 178 252 178 165 175 75 164 250 87 190 69 57 76 255 246 254 162 77 87 59 67 59 70 72 174 188 1 166 181 181 150 156 247 H H C H H H H H H H H H H H C H H H H H C H H H H H C C C H H H H H H H H H H Si H H H H H C 0.370 0.00 479 A 5.62 4.87 3.80 3.16 2.87 2.71 2.67 -2.34 2.34 2.21 2.21 2.13 2.09 2.09 1.90 1.89 1.87 1.83 1.77 1.75 1.74 -1.61 1.55 1.51 -1.45 1.44 1.42 1.38 1.33 1.33 -1.32 -1.28 1.26 1.25 1.23 1.19 1.17 1.15 -1.13 -1.10 1.06 -1.06 -1.06 1.03 1.02 2 2 2 1 1 1 1 2 1 2 2 1 1 2 2 2 2 2 1 1 1 2 2 2 2 2 2 1 2 1 2 2 1 2 1 2 2 2 2 2 1 2 2 1 1 S S S S S S S P:x S S S S S S S S S S S S S P:z S S S S S S S S P:y S S S S S S S P:z P:z S P:z P:x S S 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 4.695 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 4.695 11.654 -6.626 2.536 -6.626 2.536 2.536 2.536 4.695 4.695 -6.626 4.695 4.695 -6.626 -6.626 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 78 76 77 164 78 76 83 247 175 178 75 162 77 69 83 156 175 191 178 57 59 252 73 59 66 80 190 75 164 191 201 203 69 162 170 72 176 192 246 254 192 211 204 165 183 H H H H H H H C H H H H H H H H H H H H H C H H H H H H H H C C H H H H H H C C H C C H H 0.425 0.00 480 A 5.05 3.64 3.44 2.96 2.72 2.33 2.23 2.22 2.20 2.05 2.05 1.92 1.81 1.57 1.56 -1.51 -1.39 1.30 1.28 1.22 1.21 1.19 1.19 1.18 -1.15 1.12 1.11 1.09 1.08 1.07 1.06 -1.06 -1.05 2 1 1 2 2 1 1 2 1 2 2 1 2 2 1 2 2 2 1 1 1 1 2 2 2 2 2 1 1 1 1 2 2 S S S S S S S S S S S S S S S P:x P:z S D:z2 D:yz D:z2 S S S P:y S S S D:yz S D:z2 P:z P:y 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 2.536 -10.970 2.536 2.536 -6.626 4.695 4.695 2.536 -4.627 -4.627 -4.627 -6.626 2.536 2.536 4.695 2.536 2.536 -6.626 -4.627 -6.626 -4.627 4.695 4.695 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.80 0.80 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 1.00 0.80 0.00 0.00 72 88 72 83 82 83 82 192 65 65 88 1 191 186 192 208 206 87 4 10 9 87 176 196 260 171 74 171 12 176 7 198 200 H H H H H H H H H H H Si H H H C C H W W W H H H C H H H W H W C C 0.451 0.00 481 A 3.61 2.55 2.43 2.28 2.27 2.26 2.21 2.09 -2.04 1.68 1.52 1.42 1.40 1.26 1.25 1.24 1.22 1.22 1.20 1.13 1.12 1.06 1.06 1.03 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 2 2 1 D:x2-y2 D:yz S D:x2-y2 D:yz D:z2 D:yz D:xy P:x S D:xz D:xy S S D:xz D:xz S S D:yz S S S S D:z2 -4.627 -4.627 -6.626 -4.627 -4.627 -4.627 -4.627 -4.627 4.695 -6.626 -4.627 -4.627 -6.626 -6.626 -4.627 -4.627 -10.970 2.536 -4.627 2.536 2.536 2.536 2.536 -4.627 0.80 0.80 1.00 0.80 0.80 0.80 0.80 0.80 0.00 1.00 0.80 0.80 1.00 1.00 0.80 0.80 2.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 13 8 88 11 2 11 4 4 247 164 8 6 165 170 2 6 1 88 6 181 76 82 170 13 W W H W W W W W C H W W H H W W Si H W H H H H W 0.464 0.00 482 A 3.76 3.45 2.30 2.24 2.12 -2.02 1.86 1.77 1.76 -1.65 1.63 1.50 1.49 1.43 1.42 1.42 1.39 1.38 1.37 1.26 1.24 1.24 1.23 -1.22 1.19 1.19 -1.13 1.09 1.08 -1.07 1.07 -1.05 -1.03 1.03 1.02 2 1 1 1 1 2 2 2 1 2 1 1 2 2 2 1 2 2 1 1 1 2 2 2 1 1 2 1 2 2 1 2 2 1 2 S S S S S P:z S S P:z P:z S S S S S S S S S S P:x S S S S S P:y S S P:z P:x P:z P:z S S 2.536 -6.626 -6.626 -6.626 -6.626 4.695 2.536 2.536 -5.426 4.695 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 -5.426 2.536 2.536 2.536 -6.626 -6.626 4.695 -6.626 2.536 4.695 -7.230 4.695 4.695 -6.626 2.536 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 159 159 97 141 127 245 108 185 233 229 128 102 110 127 119 139 143 111 137 185 214 181 102 122 96 108 236 110 120 235 263 221 219 143 123 H H H H H C H H C C H H H H H H H H H H C H H H H H C H H C N C C H H 0.480 0.00 483 A 8.23 5.44 5.27 5.21 -4.97 4.18 -4.04 3.68 3.31 2.94 2.90 2.59 -2.54 2.43 2.16 2.16 2.04 2.01 1.92 1.88 1.83 1.74 1.72 1.68 1.67 -1.55 1.47 -1.47 1.47 1.45 1.38 1.31 1.30 -1.29 1.29 1.19 1.17 -1.14 1.13 1.09 1.08 1.05 -1.03 1.02 1.02 1.02 1 2 2 1 2 2 2 2 1 1 2 1 2 2 2 1 2 2 1 1 2 1 2 1 1 2 2 2 3 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 S S S S P:z S P:z S S P:x S S P:x S S S S S S S S S S S S P:x S P:x S S S S S P:z S S P:x P:z S S S S P:z S S S -6.626 2.536 2.536 -6.626 4.695 2.536 4.695 2.536 -6.626 -5.426 2.536 -6.626 4.695 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 -5.836 -6.626 2.536 -13.915 -6.626 4.695 2.536 4.695 1.301 2.536 2.536 -6.626 -6.626 -5.426 -6.626 -6.626 -7.230 4.695 -6.626 -6.626 2.536 -6.626 -5.426 -6.626 2.536 2.536 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 2.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 0.00 90 90 99 100 218 100 214 121 99 214 114 92 219 118 115 121 116 98 106 109 13 112 107 214 98 215 104 223 13 106 111 116 118 214 114 111 263 225 115 107 192 94 218 104 124 108 H H H H C H C H H C H H C H H H H H H H W H H C H C H C W H H H H C H H N C H H H H C H H H 0.497 0.00 484 A 4.62 3.71 2.87 2.80 2.36 1.99 1.94 -1.85 1.78 1.78 1.77 1.76 1.71 1.63 1.62 -1.41 1.38 1.31 1.30 1.24 1.23 1.18 1.15 1.14 1.07 2 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 1 2 2 1 1 1 2 1 1 S S S S S P:z S P:z S S S S S S S P:x S S S S S S S S P:z 2.536 -6.626 -6.626 2.536 2.536 -5.426 -6.626 4.695 -6.626 -6.626 2.536 2.536 2.536 -6.626 -6.626 4.695 -6.626 2.536 2.536 -6.626 -6.626 -6.626 2.536 -6.626 -7.230 0.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 159 159 141 185 158 233 185 245 158 129 196 155 191 134 87 233 127 87 174 140 65 132 65 174 264 H H H H H C H C H H H H H H H C H H H H H H H H N 0.509 0.00 485 A 3.10 3.04 2.47 2.15 2.09 2.06 1.87 1.66 1.62 1.51 1.48 1.41 1.40 1.37 1.33 1.25 1.22 1.14 1.01 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 D:z2 D:z2 S D:xz D:xz S D:xy S D:xz S D:xy S D:x2-y2 S S D:xz S S S -4.627 -4.627 2.536 -4.627 -4.627 2.536 -4.627 -6.626 -4.627 2.536 -4.627 -6.626 -4.627 -6.626 -6.626 -4.627 2.536 -6.626 2.536 0.80 0.80 0.00 0.80 0.80 0.00 0.80 1.00 0.80 0.00 0.80 1.00 0.80 1.00 1.00 0.80 0.00 1.00 0.00 3 5 76 11 13 156 7 80 9 85 11 85 9 84 76 7 75 156 84 W W H W W H W H W H W H W H H W H H H 0.529 0.00 486 A 3.23 2.88 2.33 2.05 1.80 1.69 1.66 1.65 1.44 1.40 1.36 1.27 1.27 1.21 1.10 1.09 1.07 1.07 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 D:xy D:x2-y2 D:xy D:xy S D:x2-y2 D:xz S D:x2-y2 S D:yz S S D:xz S D:xy S D:yz -4.627 -4.627 -4.627 -4.627 2.536 -4.627 -4.627 2.536 -4.627 2.536 -4.627 -10.970 -6.626 -4.627 -6.626 -4.627 -6.626 -4.627 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.80 2.00 1.00 0.80 1.00 0.80 1.00 0.80 10 8 12 5 72 6 8 76 3 108 5 1 97 6 144 3 102 3 W W W W H W W H W H W Si H W H W H W 0.540 0.00 487 A 4.22 3.01 2.81 2.37 2.34 2.29 2.17 1.79 1.43 1.39 1.35 1.32 1.21 1.15 1.09 1.09 1.04 1.02 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 D:xz D:xz D:yz D:xy D:z2 S D:yz D:xy S D:xz S S S D:xz D:x2-y2 S S S -4.627 -4.627 -4.627 -4.627 -4.627 2.536 -4.627 -4.627 2.536 -4.627 2.536 -6.626 -6.626 -4.627 -4.627 -6.626 -6.626 2.536 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.80 0.00 1.00 1.00 0.80 0.80 1.00 1.00 0.00 2 4 10 7 9 72 12 9 108 10 76 72 108 6 12 88 144 156 W W W W W H W W H W H H H W W H H H 0.575 0.00 488 A 2.29 2.19 2.07 1.91 1.89 1.88 1.87 1.73 1.73 1.67 1.60 1.60 1.54 1.52 1.44 1.40 1.26 1.17 1.13 1.12 1.05 1.03 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 S S D:x2-y2 S D:yz D:z2 D:xy S S S D:yz S D:x2-y2 P:y D:yz S S S D:xy S P:y D:xy -6.626 2.536 -4.627 2.536 -4.627 -4.627 -4.627 -6.626 -6.626 2.536 -4.627 -6.626 -4.627 -5.426 -4.627 -6.626 -6.626 2.536 -4.627 -6.626 -7.230 -4.627 1.00 0.00 0.80 0.00 0.80 0.80 0.80 1.00 1.00 0.00 0.80 1.00 0.80 0.67 0.80 1.00 1.00 0.00 0.80 1.00 1.00 0.80 97 159 8 111 5 12 10 159 91 110 10 141 6 216 3 110 102 108 12 111 263 5 H H W H W W W H H H W H W C W H H H W H N W 0.608 0.00 489 A 6.64 3.54 3.35 3.27 3.13 2.92 2.82 2.71 2.59 2.38 2.24 2.20 2.19 1.94 1.92 1.91 1.78 1.72 1.70 1.66 1.61 1.54 1.45 -1.44 -1.43 1.41 1.36 1.28 1.25 -1.22 1.20 1.19 1.19 -1.17 -1.11 -1.10 -1.10 1.10 1.10 1.07 1.07 1.06 1.04 1.03 1.00 2 1 2 2 2 1 2 1 2 2 2 1 2 1 2 1 1 2 2 1 1 1 2 2 2 1 1 2 1 2 2 1 2 2 2 2 2 2 1 2 1 1 1 3 1 S S S S S S S S S S S S S S S S S S S S S S S P:y P:z S S S S P:y S S S P:x S S P:x S S S S S S S S 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 -6.626 2.536 4.695 4.695 -6.626 -6.626 2.536 -6.626 4.695 2.536 -6.626 2.536 4.695 2.536 2.536 4.695 2.536 -6.626 2.536 -6.626 -6.626 -6.626 1.301 -6.626 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 115 115 123 178 196 193 106 182 185 114 182 123 111 106 195 167 178 194 187 194 111 196 121 260 229 185 114 120 104 222 188 92 193 223 184 179 260 189 94 94 108 100 121 3 195 H H H H H H H H H H H H H H H H H H H H H H H C C H H H H C H H H C H H C H H H H H H W H 0.639 0.00 490 A 5.01 4.30 2.90 2.42 2.15 1.94 1.92 1.92 1.91 1.91 1.90 1.89 1.67 1.67 1.64 1.63 1.58 1.56 1.52 1.49 1.47 1.46 -1.39 1.35 1.34 1.31 1.28 1.24 -1.18 1.18 1.16 1.13 1.12 1.09 1.09 1.08 -1.02 1.01 2 2 1 1 1 2 1 2 1 2 2 2 1 1 2 1 1 2 1 1 2 2 2 2 1 2 1 2 2 2 2 1 1 2 1 2 2 2 S S S S P:z S S S S S S S S S S S S S S S S S P:y S S S S S P:z S S S S S S S P:z S 2.536 2.536 -6.626 -6.626 -5.426 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 -18.745 2.536 -6.626 -6.626 2.536 2.536 4.695 2.536 -6.626 2.536 -6.626 2.536 4.695 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 4.695 2.536 0.00 0.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 115 196 115 196 247 82 183 185 63 189 186 74 74 82 123 189 265 77 88 185 76 195 200 183 108 106 166 114 256 176 187 76 123 151 56 108 248 88 H H H H C H H H H H H H H H H H N H H H H H C H H H H H C H H H H H H H C H 0.694 0.00 491 A 4.89 4.11 3.81 3.78 3.55 2.40 2.20 2.06 1.98 1.97 1.81 -1.61 1.57 1.54 1.46 1.36 1.33 1.31 -1.28 -1.25 -1.24 -1.21 1.17 1.16 1.13 1.11 1.10 1.10 1.10 1.02 1.01 1 2 2 2 2 1 1 1 1 1 2 2 2 1 1 2 2 2 2 2 2 2 2 1 1 2 2 2 1 2 1 S S S S S S S S S S S P:x S P:x S S S S S P:y S P:x S S S S S S P:z S P:y -6.626 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 4.695 2.536 -5.426 -18.745 2.536 2.536 2.536 2.536 4.695 11.654 4.695 2.536 -6.626 -6.626 2.536 2.536 2.536 -5.426 2.536 -5.426 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 0.67 182 182 188 115 186 115 188 108 186 193 123 256 185 249 265 187 170 178 179 256 258 223 108 167 123 111 175 77 247 106 215 H H H H H H H H H H H C H C N H H H H C C C H H H H H H C H C 0.710 0.00 492 A 3.52 3.39 3.24 2.24 2.21 2.20 2.17 2.03 1.97 1.90 1.67 1.63 1.59 1.53 -1.52 -1.50 1.44 1.38 1.31 1.31 -1.20 1.20 1.20 1.16 1.16 1.13 1.10 1.10 1.10 1.08 1.01 1.00 2 2 2 1 1 1 2 1 2 1 1 1 2 1 2 2 1 2 3 2 2 1 1 1 2 1 1 2 1 2 1 2 S S S S S S S P:z S S S P:x S S S P:x P:x S S S S S S S S P:y S S P:y S P:x S 2.536 2.536 2.536 -6.626 -18.745 -6.626 2.536 -5.426 2.536 -18.745 -6.626 -5.426 2.536 -6.626 16.011 4.695 -5.426 2.536 1.301 2.536 16.011 -6.626 -6.626 -6.626 -5.836 -5.426 -6.626 2.536 -5.426 2.536 -5.426 2.536 0.00 0.00 0.00 1.00 2.00 1.00 0.00 0.67 0.00 2.00 1.00 0.67 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 1.00 1.00 2.00 0.67 1.00 0.00 0.67 0.00 0.67 0.00 77 85 192 192 262 77 73 210 79 265 85 207 72 73 262 239 249 196 11 181 265 59 145 79 11 210 89 182 246 64 210 146 H H H H N H H C H N H C H H N C C H W H N H H H W C H H C H C H 0.750 0.00 493 A 2.92 2.75 2.63 2.48 2.29 2.13 1.92 1.85 -1.68 1.66 1.63 1.62 1.58 1.58 1.57 1.54 1.53 1.47 1.47 1.43 1.39 1.37 1.35 1.34 -1.33 -1.27 -1.26 1.16 1.06 1.06 1.05 1.04 1.04 1.02 1.00 1.00 1 2 1 1 2 2 1 2 2 2 1 1 1 2 2 2 2 1 2 2 3 1 3 1 2 2 2 1 2 1 1 2 2 2 1 3 S S S S S S S S P:z S S S S S S S S S S S S S S S P:y P:x S S S S S S S S S S -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 2.536 4.695 2.536 -6.626 -6.626 -6.626 2.536 2.536 2.536 -5.836 -6.626 2.536 2.536 1.301 -6.626 1.301 -6.626 4.695 4.695 2.536 -6.626 -5.836 -6.626 -6.626 2.536 -5.836 2.536 -6.626 1.301 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 2.00 1.00 1.00 0.00 2.00 0.00 1.00 0.00 145 155 146 155 146 154 159 143 245 159 96 137 133 145 149 133 4 140 119 73 4 154 7 91 233 240 122 105 7 101 143 120 6 89 108 6 H H H H H H H H C H H H H H H H W H H H W H W H C C H H W H H H W H H W 0.776 0.00 494 A 8.92 6.19 4.06 4.03 3.72 -3.56 3.52 3.15 2.83 2.67 2.61 2.38 -2.29 2.27 2.02 1.89 1.88 1.86 -1.74 1.71 -1.68 -1.56 1.51 1.31 -1.30 1.27 1.21 -1.20 1.09 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 S S S S S P:y S S P:z S P:z S P:x S S S S P:z P:z S P:y S S S P:z S S P:x P:y 2.536 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 2.536 -7.230 2.536 -5.426 -6.626 4.695 -6.626 2.536 2.536 2.536 -5.426 7.792 -6.626 4.695 2.536 2.536 -6.626 4.695 -6.626 2.536 4.695 -5.426 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 115 115 100 106 95 222 108 106 263 100 215 92 226 93 95 108 92 217 263 104 219 101 104 99 215 98 114 223 215 H H H H H C H H N H C H C H H H H C N H C H H H C H H C C 0.814 0.00 495 A 4.91 4.67 3.73 2.79 2.77 2.49 2.20 2.16 2.12 2.08 2.01 1.74 1.71 1.71 1.55 1.54 1.52 1.51 1.43 1.42 1.40 1.37 1.30 1.29 1.29 1.27 1.25 1.22 1.18 1.16 -1.16 1.09 1.09 1.05 1.05 -1.01 2 2 2 1 1 2 2 1 2 1 2 2 1 3 1 1 1 2 1 1 1 1 2 1 2 1 2 2 2 2 2 2 1 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 1.301 -6.626 -6.626 -6.626 -5.836 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 11.654 2.536 -6.626 2.536 -6.626 2.536 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 2.00 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 0.00 1.00 0.00 152 151 68 152 151 195 185 68 192 62 85 67 85 10 136 170 84 10 182 195 185 129 170 127 194 194 182 69 188 196 242 183 100 62 183 81 H H H H H H H H H H H H H W H H H W H H H H H H H H H H H H C H H H H H 0.834 0.00 496 A 9.24 8.65 6.96 6.57 -4.82 -3.61 2.93 2.92 2.79 2.43 2.43 2.39 2.36 2.28 2.15 2.14 -2.11 1.77 -1.68 1.66 1.61 1.57 1.56 -1.49 1.48 1.47 1.43 1.32 1.31 1.23 1.21 1.21 1.15 1.12 -1.04 1 1 2 2 2 2 2 1 1 1 1 1 2 1 2 2 2 2 2 1 2 2 2 2 2 1 2 2 1 2 1 1 2 2 2 S S S S P:z P:z S S S P:z S S S S S S P:z S P:z S S S S P:z S S S S S S S S S S P:z -6.626 -6.626 2.536 2.536 4.695 4.695 2.536 -6.626 -6.626 -5.426 -6.626 -6.626 2.536 -6.626 2.536 2.536 4.695 2.536 4.695 -6.626 2.536 2.536 2.536 4.695 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 4.695 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 183 194 194 183 256 260 181 164 169 247 185 178 178 181 115 185 249 169 257 115 162 177 176 246 151 162 164 155 144 85 177 155 68 196 254 H H H H C C H H H C H H H H H H C H C H H H H C H H H H H H H H H H C 0.860 0.00 497 A 5.56 5.00 -3.91 3.77 3.72 3.58 3.40 3.21 3.08 3.04 2.45 2.12 2.05 1.99 -1.89 1.84 1.76 -1.67 1.65 1.53 1.51 1.48 1.47 1.47 1.43 1.37 1.29 1.27 -1.26 -1.22 1.17 1.16 1.13 1.13 -1.11 1.08 1.07 1.06 -1.06 1 2 2 1 2 2 1 2 1 1 1 1 2 2 2 2 1 2 1 1 2 2 2 2 1 2 1 1 2 2 1 1 1 2 2 1 1 1 2 S S P:x S S S S S S S S S S S P:y S S P:z S S S S S S S S S S P:z P:x P:x S S S S S S S P:z -6.626 2.536 4.695 -6.626 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 2.536 2.536 4.695 2.536 -6.626 4.695 -6.626 -6.626 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 4.695 4.695 -5.426 -6.626 -6.626 2.536 2.536 -6.626 -6.626 -6.626 4.695 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 144 155 239 155 152 144 129 158 88 136 152 62 192 77 243 62 128 231 158 77 129 72 151 154 72 78 131 132 232 208 208 78 192 131 63 64 154 156 198 H H C H H H H H H H H H H H C H H C H H H H H H H H H H C C C H H H H H H H C 0.894 0.00 498 A 14.21 11.27 8.45 5.89 4.99 4.59 -3.33 3.24 3.22 -2.66 2.59 2.58 2.43 2.34 -2.02 -1.91 -1.90 1.83 1.67 1.52 1.51 1.37 1.21 -1.16 1.12 1.12 1.11 1.10 1.10 -1.08 1.07 1.07 1.06 2 2 1 1 2 1 2 2 1 2 1 1 1 2 2 2 2 1 1 1 1 1 1 2 2 2 1 1 1 2 2 2 1 S S S S S S S S S P:x S S P:x S P:y S P:x S S S S P:y P:z P:x S S S P:y P:x P:x S S S 2.536 2.536 -6.626 -6.626 2.536 -6.626 11.654 2.536 -6.626 4.695 -6.626 -6.626 -5.426 2.536 4.695 2.536 4.695 -13.915 -6.626 -6.626 -6.626 -5.426 -5.426 4.695 2.536 2.536 -6.626 -5.426 -7.230 4.695 2.536 2.536 -6.626 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 0.00 2.00 1.00 1.00 1.00 0.67 0.67 0.00 0.00 0.00 1.00 0.67 1.00 0.00 0.00 0.00 1.00 68 69 68 69 67 54 205 192 62 205 67 192 207 181 260 81 200 205 181 175 57 210 207 208 65 177 170 208 262 212 60 72 65 H H H H H H C H H C H H C H C H C C H H H C C C H H H C N C H H H 0.925 0.00 499 A 4.63 3.12 2.99 2.89 2.80 2.43 2.42 2.36 2.07 -2.05 2.05 2.02 1.93 1.92 1.81 1.80 1.71 1.66 1.61 1.45 1.41 -1.38 1.35 1.33 1.31 1.21 -1.21 1.13 1.13 1.06 1.06 -1.03 -1.03 2 2 1 2 1 2 2 2 2 2 1 2 1 2 1 2 2 1 1 1 1 2 1 2 2 1 2 1 2 1 2 2 2 S S S S S S S S S P:y S S S S S S S S S S S P:x S S S S P:x S S S S P:x P:x 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 4.695 -6.626 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 2.536 2.536 -6.626 4.695 -6.626 2.536 -6.626 2.536 4.695 4.695 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 186 83 186 76 83 187 151 152 74 201 63 73 57 191 76 78 69 172 74 152 187 254 69 57 172 151 258 78 64 85 75 204 202 H H H H H H H H H C H H H H H H H H H H H C H H H H C H H H H C C 0.965 0.00 500 A 9.78 9.77 4.56 4.55 4.41 4.17 4.12 4.05 4.02 3.95 -3.68 -3.66 3.41 -3.40 -2.87 2.60 2.40 -2.25 2.04 2.01 1.85 1.57 1.56 1.51 1.48 1.42 1.42 -1.37 1.36 -1.29 -1.29 -1.22 1.19 1.17 -1.16 1.16 1.14 1.14 1.14 -1.12 1.11 1.06 1.06 1.02 2 1 1 1 1 1 2 1 1 1 2 2 2 2 2 1 1 2 1 2 1 2 1 2 1 2 2 2 1 2 2 2 1 1 2 2 1 1 1 2 1 2 1 1 S S S S S P:x S S S S P:x P:x S P:x P:z P:x S P:x S S S S S S P:y S P:y P:y P:z P:x P:x S P:z S P:y S S P:x S P:x S S S P:y 2.536 -6.626 -6.626 -6.626 -6.626 -5.426 2.536 -6.626 -6.626 -6.626 4.695 4.695 2.536 4.695 4.695 -7.230 -6.626 4.695 -6.626 2.536 -6.626 2.536 -6.626 2.536 -7.230 2.536 4.695 4.695 -5.426 4.695 7.792 11.654 -5.426 -6.626 4.695 2.536 -6.626 -5.426 -6.626 4.695 -6.626 2.536 -6.626 -5.426 0.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 1.00 0.00 0.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.67 111 111 125 108 112 214 124 104 124 113 223 229 125 225 224 263 105 221 99 108 109 107 107 115 263 104 220 224 215 226 263 224 214 97 221 99 161 217 90 217 101 120 96 221 H H H H H C H H H H C C H C C N H C H H H H H H N H C C C C N C C H C H H C H C H H H C 1.010 0.00 501 A 8.47 -7.38 6.38 5.18 5.03 3.43 3.37 -3.33 3.00 2.97 2.94 2.47 2.34 2.28 2.12 2.10 2.08 -1.98 1.74 -1.65 1.57 1.50 -1.44 1.43 1.36 1.35 1.35 1.34 1.28 1.26 1.23 1.13 -1.07 1.03 1.03 1 2 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 2 2 2 2 2 2 1 1 1 2 1 1 2 1 1 2 2 1 S P:x S S S S S P:x S S S S S S S P:y S P:z S P:y S S S P:x P:x S S P:y S S S S P:z P:z S -6.626 4.695 -6.626 2.536 -6.626 2.536 -6.626 4.695 -6.626 -6.626 2.536 -6.626 -6.626 2.536 -6.626 -5.426 -6.626 4.695 2.536 4.695 2.536 2.536 2.536 -7.230 -5.426 -6.626 2.536 -5.426 -6.626 2.536 -6.626 -6.626 4.695 4.695 -6.626 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 1.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 1.00 144 239 153 144 139 143 145 243 128 159 153 143 161 139 127 231 154 245 154 236 151 127 138 264 231 105 159 230 138 155 131 96 236 237 125 H C H H H H H C H H H H H H H C H C H C H H H N C H H C H H H H C C H 1.018 0.00 502 A 5.68 4.05 3.03 2.85 -2.54 2.37 2.12 2.11 2.04 1.77 1.72 1.70 1.65 1.65 1.63 1.61 1.56 1.55 1.54 1.44 -1.37 1.35 -1.35 1.31 1.31 1.27 1.25 1.22 1.20 -1.19 1.05 1.03 1 2 2 2 2 1 2 2 1 1 1 1 3 1 1 2 1 1 1 1 2 2 2 2 2 1 2 2 2 2 2 1 S S S S P:y S S S S S S S S P:z P:z S S S S S P:y S S S S S S S S P:x S P:x -6.626 2.536 2.536 2.536 4.695 -6.626 2.536 2.536 -6.626 -6.626 -6.626 -6.626 1.301 -5.426 -5.426 2.536 -6.626 -6.626 -6.626 -6.626 4.695 2.536 2.536 2.536 -5.836 -6.626 2.536 -5.836 2.536 4.695 2.536 -7.230 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.67 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 83 83 146 192 201 146 189 186 167 182 192 189 5 217 247 70 175 186 70 181 260 181 147 191 5 56 156 7 187 256 78 263 H H H H C H H H H H H H W C C H H H H H C H H H W H H W H C H N 1.049 0.00 503 A 5.01 3.69 3.55 3.54 3.27 3.02 2.32 -2.22 2.13 -2.07 2.06 1.94 1.79 -1.76 1.62 -1.55 1.50 1.42 1.41 1.40 1.40 1.40 1.35 1.32 1.31 1.27 1.26 1.22 -1.21 1.15 1.09 -1.09 1.06 1.04 1.03 -1.02 2 2 1 1 2 1 1 2 2 2 1 1 1 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 2 1 2 3 1 1 2 S S S S S S S P:y S P:x S S S P:x S P:z S S P:y S S S S S S S S S P:x S S P:x S S S P:z 2.536 2.536 -6.626 -6.626 2.536 -6.626 -6.626 4.695 2.536 4.695 -6.626 -6.626 -6.626 4.695 -6.626 4.695 2.536 -6.626 -7.230 -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 -5.836 4.695 2.536 -6.626 4.695 1.301 -6.626 -6.626 4.695 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 187 186 183 155 155 187 162 243 162 254 186 172 144 258 182 256 183 123 264 128 152 127 92 188 146 171 146 7 256 115 161 239 7 181 159 229 H H H H H H H C H C H H H C H C H H N H H H H H H H H W C H H C W H H C 1.083 0.00 504 A 4.00 2.96 2.96 2.94 2.93 2.78 2.71 -2.57 2.48 2.45 2.39 2.36 2.35 2.24 -1.95 1.76 1.73 -1.69 -1.63 -1.61 1.54 1.49 1.40 1.36 1.34 1.30 1.26 -1.24 -1.22 1.21 1.21 1.10 1.10 1.08 1.05 1.02 1 1 2 1 2 2 1 2 2 1 1 1 1 1 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 3 1 2 S S S S S S S P:y S S S S S S P:x S S P:z P:y P:x S S S S S S S P:y P:z S S S S S S S -6.626 -6.626 2.536 -6.626 2.536 2.536 -6.626 4.695 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 2.536 4.695 4.695 4.695 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 4.695 4.695 -5.836 2.536 2.536 2.536 1.301 -6.626 2.536 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 155 130 76 160 155 160 79 243 64 148 64 76 127 75 241 140 75 198 203 245 78 186 54 149 187 79 130 230 213 11 152 85 127 11 161 149 H H H H H H H C H H H H H H C H H C C C H H H H H H H C C W H H H W H H 1.135 0.00 505 A 5.45 4.07 3.75 3.36 -2.90 2.45 2.42 2.22 -2.20 1.98 1.95 -1.86 1.80 1.79 1.65 1.62 1.60 1.60 1.60 1.58 1.58 1.51 1.45 1.35 1.35 1.32 1.15 1.15 1.13 1.12 1.11 1.10 1.07 1.05 1.05 -1.04 1.03 -1.01 1 1 1 1 2 2 1 1 2 1 1 2 1 2 2 2 2 3 1 2 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 2 2 2 P:x P:x P:z S P:z S P:y P:z P:x S S P:y 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:x S P:y -7.230 -5.426 -5.426 -6.626 4.695 2.536 -5.426 -5.426 7.792 -6.626 -6.626 4.695 -6.626 -5.836 2.536 2.536 2.536 1.301 -6.626 2.536 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -5.426 -6.626 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 4.695 2.536 4.695 1.00 0.67 0.67 1.00 0.00 0.00 0.67 0.67 0.00 1.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 263 214 217 107 216 114 214 216 263 95 94 222 114 6 146 72 195 6 113 95 83 146 194 99 101 73 214 72 121 196 156 110 145 155 78 239 78 243 N C C H C H C C N H H C H W H H H W H H H H H H H H C H H H H H H H H C H C 1.167 0.00 506 A 2.80 -2.64 2.00 1.94 1.87 1.86 -1.83 1.81 1.67 1.54 1.46 -1.45 1.40 1.36 1.24 1.20 1.16 1.16 1.15 1.15 1.15 1.11 1.11 1.10 1.09 1.08 1.07 1.07 1.07 1.04 1.03 1.01 1.00 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 S P:y S P:y S P:y P:y S D:yz D:yz S P:z D:yz S P:x D:xy S S S S P:y S S D:xy S S S S D:xy S S S S -6.626 4.695 -6.626 -5.426 2.536 -7.230 4.695 -6.626 -4.627 -4.627 -6.626 4.695 -4.627 -6.626 -5.426 -4.627 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -4.627 -6.626 2.536 -6.626 -6.626 -4.627 -6.626 2.536 2.536 -6.626 1.00 0.00 1.00 0.67 0.00 1.00 0.00 1.00 0.80 0.80 1.00 0.00 0.80 1.00 0.67 0.80 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.80 1.00 0.00 1.00 1.00 0.80 1.00 0.00 0.00 1.00 192 260 92 246 192 265 243 123 6 8 183 229 2 155 246 6 125 109 154 129 248 131 194 4 75 69 72 84 2 158 72 92 168 H C H C H N C H W W H C W H C W H H H H C H H W H H H H W H H H H 1.180 0.00 507 A 7.77 7.34 4.61 -4.26 3.90 3.49 3.44 2.75 -2.63 2.50 2.36 2.24 2.19 1.96 1.87 1.83 1.82 1.74 -1.67 -1.64 1.59 1.58 1.52 1.42 1.41 1.41 -1.38 1.31 1.26 1.21 -1.21 -1.17 1.16 1.15 1.14 1.14 1.14 1.10 -1.08 -1.05 1.02 1 2 1 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 2 2 1 1 2 2 1 2 2 2 1 S S S P:y S S P:y S P:y S S P:y S P:y S S S S P:x P:x P:x S S S S P:z P:x S P:z S S P:y P:x S S S S S P:z P:x P:y -6.626 2.536 -6.626 4.695 2.536 2.536 -7.230 2.536 4.695 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 4.695 4.695 -5.426 -6.626 2.536 -6.626 2.536 -5.426 4.695 -6.626 -5.426 -6.626 11.654 7.792 -5.426 -6.626 2.536 2.536 -6.626 2.536 4.695 4.695 -5.426 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.67 0.00 1.00 0.67 1.00 0.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 192 195 195 260 192 196 265 189 243 169 155 246 181 248 196 189 174 164 261 255 246 194 190 145 191 217 252 166 260 125 261 265 249 190 181 169 92 155 260 257 260 H H H C H H N H C H H C H C H H H H C C C H H H H C C H C H C N C H H H H H C C C 1.202 0.00 508 A 4.40 3.41 2.87 -2.82 2.67 2.51 -2.25 2.18 2.01 1.93 1.88 -1.84 1.72 -1.63 1.61 1.59 1.55 1.55 1.54 1.52 1.51 1.48 -1.38 -1.36 1.34 1.34 1.31 1.25 1.19 1.17 -1.14 -1.09 -1.07 -1.07 1.07 1.06 1.02 1.00 1 1 2 2 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 2 2 2 2 1 2 1 2 1 1 2 2 2 2 1 2 1 1 S S S P:y S S P:z S S S S P:y P:x P:z S S S S S S S S P:x S P:z S P:x S S S P:x P:z P:x P:x S S S P:y -6.626 -6.626 2.536 4.695 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 2.536 4.695 -7.230 4.695 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 2.536 2.536 4.695 2.536 -5.426 2.536 -5.426 2.536 -6.626 -6.626 4.695 4.695 4.695 4.695 -6.626 2.536 -6.626 -5.426 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 83 123 72 243 72 155 229 110 183 99 110 201 263 206 153 115 107 115 159 113 73 195 226 102 229 92 214 99 92 161 224 245 201 215 85 83 195 243 H H H C H H C H H H H C N C H H H H H H H H C H C H C H H H C C C C H H H C 1.212 0.00 509 A 4.23 3.84 3.24 3.09 -2.74 2.32 2.32 2.30 1.94 1.83 1.79 1.77 1.74 1.68 1.49 1.45 1.44 -1.42 1.42 1.41 -1.34 1.19 1.15 1.15 1.15 -1.15 -1.13 1.12 1.12 1.11 1.07 1.06 1.06 1.01 1.01 1 2 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 2 2 2 3 1 1 2 2 1 2 1 S S S S P:x S S S S P:z S S S S P:x P:y S S P:y S P:y S S D:xz S P:z P:x S D:xz S S S P:y S S -6.626 2.536 -6.626 -6.626 4.695 2.536 -6.626 -6.626 2.536 -5.426 -6.626 -5.836 2.536 -6.626 -5.426 -5.426 2.536 2.536 -7.230 -6.626 4.695 -6.626 -6.626 -4.627 2.536 4.695 4.695 1.301 -4.627 -6.626 2.536 2.536 -5.426 2.536 -6.626 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.67 1.00 2.00 0.00 1.00 0.67 0.67 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.80 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.67 0.00 1.00 145 146 146 83 239 72 72 148 145 208 160 11 160 138 239 209 71 147 264 182 201 137 58 11 68 206 241 3 13 85 156 187 231 191 55 H H H H C H H H H C H W H H C C H H N H C H H W H C C W W H H H C H H 1.237 0.00 510 A 3.94 3.01 2.91 2.80 2.39 2.08 1.94 1.72 1.62 1.61 -1.60 1.56 1.53 1.47 1.41 -1.40 -1.28 1.27 1.24 1.23 -1.13 1.12 1.11 1.08 -1.05 1.02 1 1 1 1 1 1 2 1 2 2 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 S P:x S S D:xz P:z S P:x S S P:x S S S S P:x P:y S S S P:x D:xy S D:yz P:z D:yz -6.626 -5.426 -6.626 -6.626 -4.627 -5.426 2.536 -7.230 2.536 2.536 4.695 -6.626 2.536 -6.626 -6.626 4.695 4.695 -6.626 -6.626 -6.626 4.695 -4.627 -6.626 -4.627 4.695 -4.627 1.00 0.67 1.00 1.00 0.80 0.67 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.80 1.00 0.80 0.00 0.80 154 230 148 129 4 233 73 264 151 154 241 73 160 151 84 243 243 155 128 160 230 4 127 2 231 5 H C H H W C H N H H C H H H H C C H H H C W H W C W 1.260 0.00 511 A 3.55 3.28 3.24 2.95 2.63 2.52 1.66 1.56 1.36 1.35 1.15 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:yz D:yz D:xz D:xz D:z2 S D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:z2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -6.626 -4.627 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.00 0.80 0.80 0.80 0.80 0.80 2 13 10 12 11 4 4 83 2 4 8 4 10 W W W W W W W H W W W W W 1.271 0.00 512 A 2.95 2.84 2.16 1.90 1.74 1.68 1.56 1.46 1.40 1.36 1.33 1.32 1.29 1.26 1.25 1.24 1.18 1.17 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 D:x2-y2 D:x2-y2 D:xy D:yz D:xy D:z2 D:z2 D:yz D:xy S D:xz D:yz D:z2 D:x2-y2 D:xy D:xz D:yz S -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -5.836 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 2.536 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 13 11 13 12 7 13 11 2 9 9 6 10 7 5 3 8 5 151 W W W W W W W W W W W W W W W W W H 1.284 0.00 513 A 2.24 1.75 1.74 1.71 1.71 1.53 1.53 1.53 1.41 1.33 1.32 1.32 1.29 1.24 -1.24 1.22 1.19 1.14 1.12 1.09 1.06 1.04 1.00 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 D:yz S S S S D:xz S D:x2-y2 S S S D:yz S D:x2-y2 P:x D:xz D:yz S D:x2-y2 D:z2 S P:z P:z -4.627 -6.626 2.536 -6.626 2.536 -4.627 -6.626 -4.627 2.536 -6.626 2.536 -4.627 2.536 -4.627 4.695 -4.627 -4.627 2.536 -4.627 -4.627 -6.626 -5.426 -5.426 0.80 1.00 0.00 1.00 0.00 0.80 1.00 0.80 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.80 1.00 0.67 0.67 8 112 115 83 191 7 115 6 195 191 83 6 73 11 226 13 3 151 8 9 195 208 217 W H H H H W H W H H H W H W C W W H W W H C C 1.290 0.00 514 A 2.11 2.03 1.79 1.66 1.59 1.54 1.40 1.35 1.33 1.31 1.25 1.13 1.12 1.11 -1.11 1.09 1.08 1.08 1.07 1.05 1.05 1.03 1.02 1.02 -1.01 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 2 S D:z2 D:z2 S S S S S D:yz S S S S D:yz P:z S P:y S S S D:x2-y2 S S S P:x 2.536 -4.627 -4.627 2.536 -6.626 -6.626 -6.626 2.536 -4.627 -6.626 2.536 2.536 -6.626 -4.627 4.695 2.536 -5.426 -6.626 2.536 2.536 -4.627 -6.626 -6.626 -6.626 4.695 0.00 0.80 0.80 0.00 1.00 1.00 1.00 0.00 0.80 1.00 0.00 0.00 1.00 0.80 0.00 0.00 0.67 1.00 0.00 0.00 0.80 1.00 1.00 1.00 0.00 151 3 9 152 151 83 125 143 3 124 72 195 152 6 229 78 209 113 125 124 8 143 167 145 242 H W W H H H H H W H H H H W C H C H H H W H H H C 1.326 0.00 515 A 3.81 3.49 2.57 2.18 1.80 -1.75 1.66 1.61 1.58 -1.53 1.52 1.50 1.43 1.42 1.37 -1.34 1.32 1.30 1.29 1.28 1.25 -1.23 1.21 1.17 1.16 1.15 -1.15 1.13 1.11 1.08 1.04 2 1 1 1 2 2 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 2 2 2 1 1 2 2 1 1 1 S S S S S P:x S S S P:z S S S S S P:x S S S S S P:x S S S S P:x S S D:yz S 2.536 -6.626 -6.626 -6.626 2.536 4.695 -6.626 2.536 -6.626 4.695 -6.626 -6.626 2.536 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 2.536 -6.626 4.695 2.536 2.536 -6.626 -6.626 4.695 2.536 -6.626 -4.627 -6.626 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.80 1.00 75 75 88 113 68 225 148 110 90 213 60 125 73 110 154 241 149 123 109 118 112 213 79 60 121 72 223 195 91 5 68 H H H H H C H H H C H H H H H C H H H H H C H H H H C H H W H 1.334 0.00 516 A 2.57 2.54 2.49 2.36 2.19 2.16 2.01 1.74 1.63 1.58 1.55 1.54 1.51 1.50 -1.49 1.40 1.39 1.37 1.30 1.23 1.21 1.20 1.20 -1.20 1.20 1.19 1.18 1.16 1.15 1.13 1.13 1.13 1.05 1.03 1.01 1 2 1 2 1 1 1 1 2 2 1 3 1 2 2 1 2 2 1 2 2 1 1 2 2 2 1 1 2 1 1 1 2 1 1 S S S S S S S S S S S S S S P:x S S S S S S P:z S P:y S S S S S S S S S S S -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -5.836 2.536 -6.626 1.301 -6.626 2.536 4.695 -6.626 2.536 2.536 -6.626 2.536 2.536 -5.426 -6.626 4.695 -5.836 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 2.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 2.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 175 191 161 161 84 176 192 191 2 195 112 2 79 77 201 110 79 110 183 192 118 252 83 253 4 187 195 194 188 77 149 71 119 148 171 H H H H H H H H W H H W H H C H H H H H H C H C W H H H H H H H H H H 1.339 0.00 517 A 3.34 2.71 2.57 2.50 2.28 2.27 2.14 2.05 1.95 1.83 1.79 1.72 1.48 -1.36 -1.24 -1.24 -1.23 1.21 1.16 1.14 1.11 1.05 1.03 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 2 1 1 2 1 1 1 S S S S S D:xz S S P:z S P:y P:y S P:y P:x P:z P:z D:xz S S D:xy S S 2.536 -6.626 -6.626 -6.626 -6.626 -4.627 -6.626 -6.626 -5.426 2.536 -5.426 -7.230 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2 1 2 1 2 1 1 1 1 P:z S P:z D:xy P:x D:xz S P:z P:x S S S S S S S D:x2-y2 S S S S S S P:y -7.230 -6.626 -5.426 -4.627 -5.426 -4.627 -6.626 7.792 4.695 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 -4.627 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -5.426 1.00 1.00 0.67 0.80 0.67 0.80 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.80 0.00 1.00 0.00 1.00 1.00 1.00 0.67 264 71 233 10 230 12 134 264 206 125 191 71 97 125 137 68 8 144 113 137 158 68 124 215 N H C W C W H N C H H H H H H H W H H H H H H C 1.378 0.00 520 A 2.18 2.08 1.81 1.80 1.69 1.62 1.58 1.58 1.44 1.43 1.35 -1.32 1.23 1.19 1.16 1.16 1.12 1.12 1.09 1.07 -1.06 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 2 1 1 2 S D:yz D:xz D:xy S D:yz D:z2 S D:xz S D:xz P:z D:z2 S S S S S D:xy S P:y D:x2-y2 S S -6.626 -4.627 -4.627 -4.627 -6.626 -4.627 -4.627 -6.626 -4.627 -6.626 -4.627 4.695 -4.627 2.536 2.536 -6.626 -5.836 -6.626 -4.627 -6.626 4.695 -4.627 -6.626 2.536 1.00 0.80 0.80 0.80 1.00 0.80 0.80 1.00 0.80 1.00 0.80 0.00 0.80 0.00 0.00 1.00 2.00 1.00 0.80 1.00 0.00 0.80 1.00 0.00 70 9 12 10 78 10 9 149 6 88 10 203 7 178 78 146 7 129 7 178 206 12 161 146 H W W W H W W H W H W C W H H H W H W H C W H H 1.401 0.00 521 A 2.68 2.55 2.47 2.29 2.14 1.90 1.75 1.66 1.47 1.38 1.36 1.36 1.29 1.29 1.28 1.28 1.26 1.14 1.13 1.11 1.10 1.07 1.07 1.07 1.03 1.00 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 S D:xz S S S D:x2-y2 P:z S P:y P:x S P:y S S D:xz S S S S S S P:z S D:xz P:x S 2.536 -4.627 -6.626 2.536 -6.626 -4.627 -7.230 -6.626 -5.426 -7.230 -6.626 -5.426 2.536 -6.626 -4.627 2.536 -13.915 -6.626 -6.626 -6.626 2.536 -5.426 -6.626 -4.627 -5.426 2.536 0.00 0.80 1.00 0.00 1.00 0.80 1.00 1.00 0.67 1.00 1.00 0.67 0.00 1.00 0.80 0.00 2.00 1.00 1.00 1.00 0.00 0.67 1.00 0.80 0.67 0.00 191 6 154 75 75 6 264 134 239 264 191 231 154 87 8 134 231 194 148 159 87 235 78 12 232 85 H W H H H W N H C N H C H H W H C H H H H C H W C H 1.422 0.00 522 A 4.04 3.36 2.24 2.12 1.97 1.81 1.76 1.72 1.70 1.62 1.58 -1.40 1.39 1.35 1.34 1.33 1.26 1.25 -1.21 1.12 1.09 1.08 1.07 1.04 -1.03 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 P:x P:z S S P:z S S D:yz D:xz S D:xy P:z S S D:x2-y2 S P:y S P:x D:yz S D:xy D:yz S P:z -5.426 -7.230 -6.626 -6.626 -5.426 -6.626 -6.626 -4.627 -4.627 2.536 -4.627 4.695 -6.626 -6.626 -4.627 2.536 -5.426 -6.626 4.695 -4.627 -6.626 -4.627 -4.627 -6.626 7.792 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.80 0.80 0.00 0.80 0.00 1.00 1.00 0.80 0.00 0.67 1.00 0.00 0.80 1.00 0.80 0.80 1.00 0.00 230 264 134 124 233 137 125 5 4 124 3 229 128 161 5 125 230 155 238 10 159 10 3 95 264 C N H H C H H W W H W C H H W H C H C W H W W H N 1.441 0.00 523 A 3.63 3.30 2.70 2.68 2.63 2.38 2.02 -1.98 1.95 1.81 -1.80 1.76 1.68 1.63 1.62 1.58 1.54 -1.53 1.49 1.44 1.38 1.30 1.29 1.27 1.26 1.18 -1.16 -1.15 1.13 1.11 1.09 1.07 1.04 1.03 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 2 2 2 2 2 1 1 1 2 2 2 2 1 2 1 2 S S D:xz S S S S P:x S D:xz P:z D:yz S S D:yz S S P:x S S S S S S S D:z2 P:z P:x S S D:yz S D:z2 S -6.626 -6.626 -4.627 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -4.627 4.695 -4.627 -6.626 2.536 -4.627 -6.626 -6.626 4.695 2.536 2.536 2.536 2.536 2.536 -6.626 -6.626 -4.627 4.695 4.695 2.536 2.536 -4.627 2.536 -4.627 -5.836 1.00 1.00 0.80 1.00 1.00 1.00 1.00 0.00 1.00 0.80 0.00 0.80 1.00 0.00 0.80 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 2.00 182 71 2 87 72 88 89 206 129 4 206 12 146 77 10 77 183 256 89 146 72 196 71 196 78 5 203 208 182 78 2 87 3 12 H H W H H H H C H W C W H H W H H C H H H H H H H W C C H H W H W W 1.447 0.00 524 A 4.29 3.77 3.50 3.33 2.87 2.08 1.92 1.81 1.58 1.53 -1.52 1.50 1.50 1.49 1.47 1.46 -1.44 1.43 1.36 1.34 1.32 -1.24 1.18 1.16 -1.09 1.04 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 S S S S S S D:yz D:xy D:xz D:xy P:z S D:yz D:xz P:y P:z P:x P:y S P:x S P:x P:z S P:y D:x2-y2 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -4.627 -4.627 -4.627 -4.627 4.695 -6.626 -4.627 -4.627 -5.426 -7.230 4.695 -5.426 -6.626 -5.426 2.536 4.695 -5.426 -6.626 4.695 -4.627 0.00 1.00 1.00 0.00 1.00 1.00 0.80 0.80 0.80 0.80 0.00 1.00 0.80 0.80 0.67 1.00 0.00 0.67 1.00 0.67 0.00 0.00 0.67 1.00 0.00 0.80 108 108 112 110 110 90 12 10 4 12 225 97 5 13 214 264 223 215 91 230 112 228 233 102 214 11 H H H H H H W W W W C H W W C N C C H C H C C H C W 1.476 0.00 525 A 2.54 2.43 1.85 1.84 1.65 1.59 1.58 1.55 1.50 1.37 1.35 1.33 1.28 1.27 1.26 1.24 1.22 1.20 1.18 1.11 -1.10 -1.01 1.00 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 2 3 S S S D:xy D:xy S S D:xz S S S S P:y S S P:x D:yz S S D:xz P:x P:x S -6.626 -6.626 -6.626 -4.627 -4.627 2.536 -6.626 -4.627 -6.626 -5.836 2.536 -6.626 -5.426 -6.626 2.536 -7.230 -4.627 -6.626 2.536 -4.627 4.695 4.695 1.301 1.00 1.00 1.00 0.80 0.80 0.00 1.00 0.80 1.00 2.00 0.00 1.00 0.67 1.00 0.00 1.00 0.80 1.00 0.00 0.80 0.00 0.00 0.00 145 161 148 7 9 108 71 13 94 4 161 139 231 108 114 265 12 114 148 7 241 239 4 H H H W W H H W H W H H C H H N W H H W C C W 1.488 0.00 526 A 4.17 3.08 2.97 2.47 2.34 2.23 2.04 2.01 1.83 1.80 -1.74 -1.69 -1.66 1.58 1.57 1.48 1.47 1.46 1.39 -1.37 1.36 -1.32 1.32 1.30 -1.24 1.15 1.14 -1.10 1.07 1.06 1.04 1 1 1 1 2 2 1 1 2 1 2 2 2 1 1 1 1 1 2 2 1 2 1 2 2 1 1 2 2 1 1 S P:x S P:x S S S S S S P:y P:z P:z S P:x S S S S P:y P:z P:z S S P:y S P:z P:z S S S -6.626 -5.426 -6.626 -7.230 2.536 2.536 -6.626 -6.626 2.536 -6.626 4.695 4.695 4.695 -6.626 -7.230 -6.626 -6.626 -6.626 2.536 4.695 -5.426 4.695 -6.626 2.536 4.695 -6.626 -5.426 4.695 2.536 -6.626 -6.626 1.00 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 176 230 166 265 195 185 195 182 186 196 253 257 261 155 264 186 184 137 182 261 248 248 185 184 243 167 249 249 85 181 145 H C H N H H H H H H C C C H N H H H H C C C H H C H C C H H H 1.499 0.00 527 A 4.42 3.55 3.43 -3.42 3.41 2.40 2.38 2.37 2.16 2.12 2.11 2.07 -2.01 -2.00 1.79 1.75 1.67 -1.64 1.62 1.55 1.53 1.45 1.40 -1.31 1.23 1.14 1.10 -1.10 1.06 1.06 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 2 1 1 2 1 1 2 2 1 2 P:x P:y S P:x P:x D:xz S D:xz S S D:xy S P:y P:x S P:y D:xy P:y S S S D:x2-y2 D:x2-y2 P:x S D:yz S P:x D:xz S -5.426 -5.426 -6.626 4.695 -7.230 -4.627 -6.626 -4.627 -6.626 -6.626 -4.627 -6.626 4.695 7.792 2.536 -7.230 -4.627 4.695 -6.626 -6.626 2.536 -4.627 -4.627 4.695 -6.626 -4.627 2.536 4.695 -4.627 2.536 0.67 0.67 1.00 0.00 1.00 0.80 1.00 0.80 1.00 1.00 0.80 1.00 0.00 0.00 0.00 1.00 0.80 0.00 1.00 1.00 0.00 0.80 0.80 0.00 1.00 0.80 0.00 0.00 0.80 0.00 230 231 145 239 264 6 155 8 144 148 7 139 243 264 144 264 9 236 132 153 143 8 6 241 146 5 148 240 7 155 C C H C N W H W H H W H C N H N W C H H H W W C H W H C W H 1.510 0.00 528 A 6.90 3.05 2.98 2.58 -2.28 2.02 1.93 1.70 1.64 -1.59 1.59 1.59 1.44 -1.43 1.34 1.34 1.33 1.29 1.29 1.26 1.24 -1.20 1.17 1.16 -1.13 1.08 1.04 1.03 1.02 -1.01 1.00 1 1 2 2 2 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 2 2 1 2 2 2 2 1 3 2 1 S S S S P:x S S S S P:y S S S P:x S P:x D:xz S S P:y S S S S P:z S S S S P:x S -6.626 -6.626 2.536 2.536 4.695 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 2.536 -6.626 4.695 2.536 -5.426 -4.627 -6.626 2.536 -5.426 2.536 2.536 -6.626 2.536 4.695 2.536 2.536 -6.626 1.301 4.695 -6.626 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 0.80 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 154 108 108 154 243 129 84 155 196 243 164 120 143 223 151 243 8 151 185 243 169 155 95 196 231 78 143 78 6 201 120 H H H H C H H H H C H H H C H C W H H C H H H H C H H H W C H 1.539 0.00 529 A 6.08 3.34 2.82 2.78 2.56 -2.52 -2.43 2.38 2.37 2.35 2.22 2.00 1.76 -1.76 1.66 1.65 1.65 1.61 1.47 1.44 -1.37 1.36 1.27 -1.20 1.17 -1.11 1.07 1.07 1.07 1.02 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 3 2 2 2 1 1 1 1 S S S P:x P:x P:x P:z S S P:x S S S P:y S S S P:z S S P:x S S P:y S P:y S P:x P:z S -6.626 -6.626 2.536 -7.230 -5.426 4.695 4.695 -6.626 -6.626 -5.426 2.536 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -5.426 -5.836 -6.626 7.792 -6.626 1.301 4.695 2.536 4.695 -6.626 -7.230 -5.426 -6.626 1.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 0.67 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 2.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 71 72 71 265 230 206 206 68 193 249 68 182 54 206 165 87 70 206 3 143 265 154 3 260 191 256 174 264 249 175 H H H N C C C H H C H H H C H H H C W H N H W C H C H N C H 1.571 0.00 530 A 8.87 5.55 -4.98 4.31 3.93 3.62 3.36 2.12 2.00 1.97 1.90 1.82 1.81 1.79 -1.76 1.65 1.63 1.49 1.42 -1.38 -1.27 1.25 1.20 1.14 1.01 1.01 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 S S P:y S P:y P:z P:z S P:z S S S S S P:x S P:x S S S P:z P:x P:y S S S 2.536 -6.626 4.695 -6.626 -5.426 -7.230 -5.426 -6.626 -5.426 -6.626 2.536 -6.626 -13.915 -6.626 4.695 -6.626 -7.230 -6.626 -6.626 2.536 7.792 -5.426 -5.426 -6.626 -6.626 2.536 0.00 1.00 0.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 1.00 1.00 0.00 108 108 223 95 215 263 215 113 217 98 113 165 215 182 225 112 265 159 101 101 263 249 246 148 109 106 H H C H C N C H C H H H C H C H N H H H N C C H H H 1.589 0.00 531 A 3.68 3.53 3.02 3.00 2.88 -2.69 2.37 -2.13 1.93 1.93 1.85 1.58 1.57 1.52 1.52 1.49 1.48 1.47 1.45 1.43 -1.41 1.37 1.37 1.28 -1.28 -1.20 1.20 1.19 1.19 1.16 1.15 -1.10 1.10 1.09 1.06 1.06 1.02 -1.02 -1.00 1.00 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 2 1 1 1 2 2 1 1 1 1 1 2 2 1 S S S S S P:z S P:x S S P:x P:z S P:x P:x S S S P:x S P:z S S S P:z P:y S S S P:y S P:z P:z S P:z S S P:z S S -6.626 -6.626 2.536 2.536 -6.626 4.695 -6.626 4.695 -6.626 2.536 -5.426 -5.426 -6.626 -7.230 -5.426 -6.626 -6.626 -6.626 -5.426 2.536 4.695 2.536 -6.626 -6.626 4.695 4.695 2.536 -6.626 -6.626 -5.426 2.536 4.695 -5.426 -6.626 -5.426 -6.626 -6.626 4.695 2.536 -6.626 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 0.67 1.00 0.67 1.00 1.00 0.00 0.00 1.00 185 164 108 185 165 257 108 247 72 169 230 249 78 265 247 196 169 61 249 78 249 61 193 166 261 223 196 175 178 215 191 206 208 71 215 113 154 254 164 79 H H H H H C H C H H C C H N C H H H C H C H H H C C H H H C H C C H C H H C H H 1.611 0.00 532 A 5.26 4.48 2.66 2.63 2.51 2.28 2.21 2.21 1.83 1.75 1.66 1.65 1.61 1.56 1.47 1.46 -1.44 1.39 1.35 -1.32 1.31 1.31 -1.30 1.27 -1.20 -1.17 1.11 1.10 1.07 1.06 -1.06 1.03 1.01 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 2 1 2 2 2 1 1 2 2 1 1 S S S S S S P:x S P:y S S S S S P:z S P:z P:y P:z P:z S S P:y S P:z P:z S S S S P:y P:z S 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -7.230 2.536 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 4.695 -5.426 4.695 4.695 2.536 -6.626 4.695 -6.626 4.695 4.695 2.536 -6.626 -6.626 2.536 4.695 -5.426 -6.626 0.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 1.00 152 152 142 194 136 126 230 145 264 144 164 192 155 132 231 159 231 230 234 260 194 61 230 174 238 242 61 185 135 185 242 245 160 H H H H H H C H N H H H H H C H C C C C H H C H C C H H H H C C H 1.634 0.00 533 A 3.41 2.95 -2.71 -2.61 2.53 2.50 2.32 2.27 2.27 2.20 2.17 2.17 2.14 2.11 2.00 1.87 1.83 1.83 1.72 1.65 1.65 1.64 1.61 1.55 1.54 1.52 -1.38 1.36 1.32 -1.27 -1.20 1.19 1.17 1.14 1.14 1.10 1.05 1.03 -1.01 1.00 1 1 2 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 2 2 1 1 3 1 1 1 2 2 S S P:x P:y S S P:y S S P:x S S S S S S S S S S S S S S S P:x P:x S P:x P:z P:z S S S S S S S P:x S -6.626 -6.626 4.695 4.695 2.536 -6.626 -5.426 2.536 -6.626 -7.230 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 -5.836 -6.626 -6.626 -6.626 2.536 2.536 -6.626 -6.626 -5.426 4.695 -6.626 -5.426 4.695 4.695 2.536 -6.626 -6.626 1.301 -6.626 -6.626 -6.626 7.792 -5.836 1.00 1.00 0.00 0.00 0.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.67 0.00 1.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 2.00 95 103 225 258 187 109 216 113 187 265 105 159 113 103 112 104 161 7 155 94 154 178 95 186 171 249 223 90 225 220 245 109 167 178 3 194 115 137 263 3 H H C C H H C H H N H H H H H H H W H H H H H H H C C H C C C H H H W H H H N W 1.659 0.00 534 A 2.99 2.99 2.83 2.68 2.57 2.53 -2.38 2.24 2.19 1.83 -1.65 1.63 1.59 1.53 1.53 1.49 1.40 1.40 1.37 -1.29 1.28 1.22 1.19 -1.16 1.14 1.13 1.09 1.04 1.04 1.01 -1.01 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 1 1 1 2 S S S P:y S S P:x S S P:x P:y S S S P:x P:z S S S P:y S S S P:x S S S S S P:x P:x -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 4.695 -6.626 -6.626 -7.230 4.695 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 2.536 4.695 -6.626 2.536 2.536 -6.626 -6.626 -5.426 4.695 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.67 0.00 112 96 192 216 145 104 225 94 71 265 260 181 155 105 249 249 194 59 109 216 176 174 112 223 161 181 118 60 62 225 206 H H H C H H C H H N C H H H C C H H H C H H H C H H H H H C C 1.704 0.00 535 A 13.78 12.35 -5.69 4.80 4.77 3.77 3.00 2.86 2.79 -2.72 -2.61 -2.61 2.57 2.56 2.51 2.48 2.29 2.28 2.06 1.92 -1.90 -1.87 1.80 1.71 1.48 1.41 -1.24 1.13 1.07 1.03 1 1 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 P:x P:x P:x S P:z S S S S P:x P:x P:y P:x S S S P:y P:z P:y S P:z S S P:y S P:x P:y P:y P:z S -7.230 -5.426 7.792 -6.626 -5.426 -6.626 -6.626 -6.626 2.536 4.695 4.695 4.695 -5.426 -6.626 -13.915 -6.626 -5.426 -5.426 -5.426 2.536 4.695 2.536 -6.626 -5.426 -6.626 -5.426 4.695 -5.426 -5.426 -6.626 1.00 0.67 0.00 1.00 0.67 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 2.00 1.00 0.67 0.67 0.67 0.00 0.00 0.00 1.00 0.67 1.00 0.67 0.00 0.67 0.67 1.00 262 207 262 62 207 59 88 70 69 207 212 200 212 69 207 82 210 210 200 73 205 88 73 209 63 210 213 206 211 182 N C N H C H H H H C C C C H C H C C C H C H H C H C C C C H 1.714 0.00 536 A 2.98 2.72 2.46 -2.37 2.36 2.27 2.19 2.00 1.91 1.79 1.70 1.67 1.65 1.63 1.55 1.44 1.42 1.33 1.29 1.25 1.24 1.24 1.19 1.17 -1.16 1.16 1.15 1.08 1.06 1.05 1.04 1.01 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 S S P:x P:y S P:z S S S S S S S S P:x P:y S P:z S S S S S S P:y S S P:z S P:y S S -6.626 -6.626 -7.230 4.695 -6.626 -5.426 -6.626 2.536 -6.626 2.536 2.536 -6.626 -6.626 -6.626 -5.426 -5.426 -5.836 -5.426 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -7.230 -6.626 -5.426 -6.626 -6.626 1.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 192 174 262 260 85 210 158 85 177 195 158 194 63 195 210 210 8 208 134 68 152 190 82 68 244 106 154 262 137 243 164 70 H H N C H C H H H H H H H H C C W C H H H H H H C H H N H C H H 1.746 0.00 537 A 5.31 3.22 2.97 2.58 -2.37 -2.15 2.04 1.93 1.88 1.77 1.76 1.76 1.71 1.64 -1.55 1.46 1.45 1.45 1.38 1.36 1.34 1.26 1.23 1.23 1.22 1.21 1.19 1.16 -1.09 1.08 1.02 1 1 1 2 2 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 S S S S P:x P:y S S S S S P:z S S S S S P:y S S S S S S P:y S S S P:z P:x S -6.626 -6.626 -6.626 2.536 4.695 4.695 -6.626 -6.626 -6.626 -6.626 2.536 -5.426 -6.626 2.536 2.536 -6.626 -6.626 -7.230 -6.626 -6.626 -6.626 2.536 -5.836 -6.626 -5.426 -6.626 -6.626 -6.626 4.695 -5.426 -6.626 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.67 1.00 1.00 1.00 0.00 0.67 1.00 71 187 72 187 206 258 96 94 63 178 71 206 112 178 72 150 194 265 76 91 163 150 3 174 212 170 104 56 203 206 153 H H H H C C H H H H H C H H H H H N H H H H W H C H H H C C H 1.757 0.00 538 A 4.38 4.34 4.13 3.77 -2.63 2.53 2.29 1.93 -1.87 1.70 -1.63 1.61 1.54 1.47 1.41 1.41 1.34 1.31 1.25 1.20 1.11 1.01 1.01 1 1 1 2 2 2 1 1 2 1 2 1 2 1 1 1 2 2 1 1 2 1 1 S S S S P:x S S S P:y S S S S S P:x S S S S P:y S S S -6.626 -6.626 -6.626 2.536 4.695 2.536 -6.626 -6.626 4.695 -6.626 11.654 -6.626 2.536 -13.915 -5.426 -6.626 2.536 2.536 -6.626 -7.230 2.536 -6.626 -6.626 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 2.00 0.67 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 158 85 79 85 240 158 137 190 244 54 202 138 190 202 249 146 146 119 194 262 189 165 134 H H H H C H H H C H C H H C C H H H H N H H H 1.776 0.00 539 A 5.33 4.00 -3.54 3.13 3.08 -2.90 2.90 2.77 2.32 2.30 2.15 1.94 1.86 1.79 1.68 1.60 1.44 1.36 1.34 1.32 -1.26 1.26 1.23 -1.22 -1.18 1.17 1.16 1.15 1.15 1.14 1.11 1.11 1.08 1.03 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 2 2 2 1 1 2 2 3 1 1 1 1 2 1 1 1 S S P:y S S P:z S S S S P:x P:z P:x S S S S S S S P:x P:y S P:x P:y S S S P:z S S S S P:x -6.626 -6.626 4.695 -6.626 2.536 4.695 -6.626 2.536 -6.626 -6.626 -5.426 -5.426 -7.230 -6.626 -6.626 -5.836 -6.626 2.536 2.536 2.536 4.695 -7.230 -6.626 4.695 4.695 1.301 -6.626 -6.626 -5.426 -6.626 2.536 -6.626 -6.626 -5.426 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.67 156 78 244 158 156 203 76 78 189 84 207 233 262 128 66 10 65 158 73 189 201 264 194 244 204 10 114 159 208 149 66 136 89 210 H H C H H C H H H H C C N H H W H H H H C N H C C W H H C H H H H C 1.790 0.00 540 A 4.63 3.52 3.40 3.03 -2.64 2.44 2.43 -2.33 2.19 -1.89 1.82 -1.81 1.80 1.79 1.66 1.57 1.53 1.49 -1.44 1.43 1.34 1.34 1.33 1.25 1.19 1.18 1.16 1.08 1.05 1.05 1.00 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 2 2 2 1 2 2 1 1 1 1 2 3 1 1 S S S S P:z P:x S P:y S P:x S P:z S S S S S S P:y S P:x S S S S S S S S S S -6.626 -6.626 -6.626 -6.626 4.695 -5.426 -6.626 4.695 -6.626 4.695 -6.626 4.695 -6.626 2.536 -6.626 -6.626 -6.626 2.536 4.695 2.536 -7.230 2.536 2.536 -6.626 -6.626 -6.626 -6.626 2.536 1.301 -6.626 -6.626 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 72 158 75 89 206 207 63 244 150 242 112 213 60 75 57 84 54 69 258 158 262 89 150 186 106 69 87 72 5 151 73 H H H H C C H C H C H C H H H H H H C H N H H H H H H H W H H 1.799 0.00 541 A 6.19 5.89 5.40 5.13 4.34 4.28 4.22 3.90 -3.51 3.04 -3.03 -2.92 2.75 2.72 2.47 -2.35 2.32 -2.26 2.25 -2.05 2.01 -2.00 1.99 1.97 1.78 -1.75 1.64 1.59 1.54 1.52 -1.47 -1.33 1.32 -1.31 -1.30 1.27 1.23 1.19 1.18 1.17 1.15 1.13 -1.12 1.07 1.02 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 2 1 2 2 2 1 2 2 1 1 1 2 2 2 2 2 2 1 1 1 2 1 1 2 2 1 S S P:z S P:y P:z P:y S P:x S P:y P:z S S P:x P:z S P:x S P:z P:x P:x S S S P:x S P:z S P:x P:x P:y S S P:y S P:z P:z S P:y P:x P:y P:y S P:z -6.626 -6.626 -7.230 2.536 -5.426 -5.426 -7.230 -6.626 4.695 -6.626 4.695 4.695 -6.626 -13.915 -5.426 7.792 -6.626 4.695 -6.626 4.695 -5.426 4.695 2.536 2.536 -6.626 4.695 2.536 -5.426 -6.626 -5.426 4.695 4.695 2.536 11.654 4.695 2.536 -5.426 -5.426 -6.626 4.695 -5.426 -5.426 7.792 2.536 -5.426 1.00 1.00 1.00 0.00 0.67 0.67 1.00 1.00 0.00 1.00 0.00 0.00 1.00 2.00 0.67 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 1.00 0.00 0.67 0.67 0.00 0.00 0.67 106 111 263 111 216 217 263 115 226 107 222 222 113 216 216 263 114 217 123 217 214 228 120 110 174 229 106 225 91 217 214 224 107 216 225 115 216 222 125 226 226 223 263 114 218 H H N H C C N H C H C C H C C N H C H C C C H H H C H C H C C C H C C H C C H C C C N H C 1.815 0.00 542 A 3.83 2.71 2.56 2.47 2.40 2.30 2.24 2.23 -2.21 2.11 2.09 1.94 1.83 1.82 1.78 1.77 -1.77 1.76 -1.65 1.62 1.52 1.42 1.40 1.36 -1.35 1.34 1.32 1.28 -1.24 1.23 1.21 1.18 1.16 1.11 -1.09 1.08 1.06 1.01 1 1 2 1 1 1 1 1 2 1 2 1 2 1 3 1 2 2 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 2 1 1 1 S S S S S S S P:x P:x S S S S P:x S P:x P:y S P:x S S S S S P:x P:x S P:y P:x S S S P:x S P:y S S P:y -6.626 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -5.426 4.695 -6.626 2.536 -6.626 -5.836 -7.230 1.301 -5.426 4.695 2.536 4.695 -6.626 -6.626 -6.626 2.536 -6.626 4.695 -5.426 2.536 -5.426 4.695 -6.626 -6.626 -6.626 -5.426 -5.836 4.695 -6.626 -6.626 -5.426 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 2.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 0.00 0.67 0.00 1.00 1.00 1.00 0.67 2.00 0.00 1.00 1.00 0.67 149 114 146 161 113 124 160 235 225 112 114 105 5 264 5 225 241 149 245 136 189 146 189 111 240 232 160 245 229 174 158 156 207 12 244 139 129 232 H H H H H H H C C H H H W N W C C H C H H H H H C C H C C H H H C W C H H C 1.852 0.00 543 A 5.84 5.22 4.55 4.22 2.89 2.73 2.59 2.58 2.23 2.20 2.05 2.04 -1.78 1.74 1.64 1.51 1.49 1.47 -1.47 -1.47 1.45 1.40 1.39 -1.38 1.37 1.32 -1.31 1.24 1.17 -1.12 1.10 1.10 1.08 -1.08 -1.03 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 2 1 1 2 2 2 P:z S P:z S S S P:z P:z S S S S P:z P:z P:x P:y S S P:z P:x S P:z P:x S S P:z P:z S P:x S S S P:z S P:y -5.426 -6.626 -7.230 -6.626 -6.626 -6.626 -5.426 -7.230 -13.915 -13.915 2.536 -13.915 4.695 -5.426 -7.230 -7.230 -6.626 -6.626 7.792 4.695 -6.626 -5.426 -5.426 11.654 -6.626 -5.426 4.695 2.536 -5.426 2.536 -6.626 -6.626 4.695 11.654 4.695 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 2.00 0.00 2.00 0.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.67 0.67 0.00 1.00 0.67 0.00 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 247 194 265 183 84 192 260 262 208 247 191 248 260 208 265 265 191 54 265 201 180 256 201 208 181 249 256 183 249 192 71 75 206 248 213 C H N H H H C N C C H C C C N N H H N C H C C C H C C H C H H H C C C 1.864 0.00 544 A 3.35 3.24 2.63 2.60 2.57 -2.56 2.26 2.15 2.08 2.03 2.02 1.99 1.88 1.84 1.83 1.73 1.63 1.60 1.58 1.50 1.48 -1.46 1.37 -1.33 -1.33 -1.24 1.19 1.15 1.13 1.11 1.11 1.10 1.08 1.03 1.01 1 2 1 3 1 2 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 2 1 2 2 2 2 2 2 3 2 1 2 2 1 S S S S S P:x S S S S P:x S S P:z S S S S S S S P:y P:y P:y P:y P:x S S S S S S S S S -6.626 -5.836 -6.626 1.301 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.836 -5.426 -6.626 -6.626 1.301 -6.626 -6.626 -6.626 -6.626 4.695 -5.426 4.695 4.695 1.859 -5.836 2.536 2.536 1.301 2.536 -6.626 -5.836 2.536 -6.626 1.00 2.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 148 12 149 12 92 241 174 158 123 169 241 161 7 247 151 146 7 152 182 111 84 241 245 242 244 1 2 146 149 10 151 113 10 123 177 H W H W H C H H H H C H W C H H W H H H H C C C C Si W H H W H H W H H 1.899 0.00 545 A 3.65 3.48 3.03 2.92 2.45 2.34 2.23 2.19 2.08 1.94 1.93 1.90 -1.75 1.73 1.58 1.57 1.51 1.48 1.43 -1.42 1.41 1.35 -1.23 1.23 1.19 1.19 -1.14 1.13 1.13 -1.11 -1.09 1.09 -1.07 1.02 1.02 -1.01 -1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 1 1 2 1 2 1 2 1 1 2 2 1 2 1 2 2 2 1 S S S S S S S S S S S S P:z S S S S S S P:y P:y S P:z P:y S S P:z S S S P:y P:z P:y P:x S P:z P:z P:z -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 4.695 2.536 2.536 -6.626 -6.626 -6.626 2.536 4.695 -5.426 -6.626 4.695 -5.426 2.536 -6.626 4.695 -6.626 -6.626 11.654 4.695 -5.426 4.695 -5.426 2.536 4.695 4.695 -5.426 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 0.67 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.67 192 106 183 149 133 166 73 141 123 248 194 118 222 73 188 188 75 152 118 213 248 151 229 260 123 101 256 153 145 248 241 260 260 214 190 213 219 256 H H H H H H H H H C H H C H H H H H H C C H C C H H C H H C C C C C H C C C 1.927 0.00 546 A 7.00 4.44 3.92 3.28 -2.91 2.66 2.48 2.19 2.01 1.95 1.93 1.92 1.81 1.65 1.63 -1.58 1.55 1.49 1.48 -1.44 1.40 1.33 1.30 1.25 1.25 1.20 1.19 1.17 1.16 -1.15 -1.14 -1.14 1.11 -1.11 1.07 1.06 1.06 1.00 1 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 2 2 2 1 1 2 1 S S S S P:z P:z S S S S S S S S P:z P:z P:y P:z S P:x P:z S S S P:z S S S S S P:y P:x S P:y S S P:y S -6.626 -6.626 -6.626 2.536 4.695 -5.426 -6.626 -6.626 2.536 -6.626 -6.626 2.536 -5.836 -6.626 -5.426 4.695 -5.426 -5.426 -6.626 4.695 -7.230 2.536 -6.626 -6.626 -7.230 -6.626 2.536 -6.626 -6.626 2.536 4.695 4.695 2.536 4.695 -6.626 -6.626 4.695 -6.626 1.00 1.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 1.00 0.00 2.00 1.00 0.67 0.00 0.67 0.67 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 75 56 89 75 213 247 68 77 77 69 71 68 8 59 206 205 213 208 61 242 265 89 135 131 262 169 82 182 63 72 204 205 61 209 150 152 213 149 H H H H C C H H H H H H W H C C C C H C N H H H N H H H H H C C H C H H C H 1.938 0.00 547 A 3.80 3.64 3.45 2.83 2.64 -2.17 -1.97 1.87 -1.83 1.73 1.73 1.68 1.65 1.62 -1.61 1.54 1.53 1.52 1.52 1.51 1.50 1.48 1.40 1.40 1.40 1.36 1.26 -1.20 -1.17 1.13 -1.11 1.09 1.07 1.07 1.06 2 1 1 1 1 2 2 2 2 1 1 1 1 3 2 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 2 2 1 1 2 S S S S S P:x P:z S P:x P:y S P:y S S P:y S S P:x S S S P:x P:x S S S P:z P:z S S P:x S P:x S S 2.536 -6.626 -6.626 -6.626 -6.626 4.695 4.695 -5.836 4.695 -5.426 -6.626 -5.426 -6.626 1.301 4.695 -6.626 -6.626 -5.426 2.536 -6.626 -6.626 -5.426 -5.426 -6.626 2.536 -6.626 -5.426 4.695 2.536 -6.626 4.695 2.536 -5.426 -13.915 -5.836 0.00 1.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 0.67 1.00 0.67 1.00 0.00 0.00 1.00 1.00 0.67 0.00 1.00 1.00 0.67 0.67 1.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 0.00 0.67 2.00 2.00 146 148 123 146 192 240 229 5 241 239 71 260 112 5 256 95 166 235 123 109 101 241 232 183 182 156 233 219 192 175 239 151 252 248 10 H H H H H C C W C C H C H W C H H C H H H C C H H H C C H H C H C C W 1.953 0.00 548 A 3.13 2.70 2.42 2.28 1.87 -1.64 1.60 -1.58 1.56 1.55 1.45 1.45 -1.44 1.41 1.40 1.36 1.33 1.26 1.24 1.24 1.16 1.14 1.11 1.10 1.10 -1.09 1.08 1.07 1.06 1.06 1.05 1.05 1.04 1.03 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 S S S S S P:y S P:x S S S S P:y S S S S S P:y S P:z P:y S S S P:y S S S S S P:z S S -6.626 2.536 -6.626 -6.626 -6.626 4.695 -6.626 4.695 -6.626 -6.626 2.536 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 2.536 -6.626 2.536 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -6.626 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 84 188 169 188 78 258 196 201 167 185 196 124 259 151 178 190 74 152 246 174 233 249 78 148 187 242 125 65 75 186 168 264 54 160 H H H H H C H C H H H H C H H H H H C H C C H H H C H H H H H N H H 1.991 0.00 549 A 11.14 8.12 -6.13 3.61 3.47 3.41 -3.23 2.90 2.68 2.66 2.53 2.11 2.08 -1.85 -1.82 1.59 -1.53 1.46 -1.44 1.35 1.30 1.29 1.24 1.22 1.20 -1.17 1.09 1.04 1 1 2 1 1 2 2 1 1 1 1 2 2 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 S S P:x S P:x S P:y S S S S S S P:x P:z P:z P:y S P:z S S S P:x S P:y P:x S S -6.626 -6.626 4.695 -6.626 -5.426 2.536 4.695 -6.626 -6.626 -6.626 -6.626 2.536 2.536 4.695 4.695 -7.230 4.695 -6.626 4.695 -6.626 -6.626 -6.626 -5.426 2.536 -5.426 4.695 -6.626 -6.626 1.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.67 0.00 0.67 0.00 1.00 1.00 124 125 229 110 229 124 229 91 112 111 114 125 114 226 229 265 224 97 224 103 170 154 225 110 229 225 185 67 H H C H C H C H H H H H H C C N C H C H H H C H C C H H 2.001 0.00 550 A 4.04 3.41 3.03 2.94 2.63 2.62 -2.49 2.28 2.06 1.85 1.80 1.80 1.80 1.75 1.67 1.65 1.63 1.47 -1.40 1.39 1.37 1.32 -1.25 1.19 -1.16 1.15 1.14 -1.11 -1.10 -1.10 1.04 -1.03 1.03 -1.03 -1.02 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 2 2 1 2 2 2 2 2 1 2 2 S S S S S S P:z S S S S S P:y S S S S S P:x S S P:x P:y S P:y S S P:y P:y P:z S S S P:x S -6.626 -6.626 -6.626 -6.626 -6.626 2.536 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 2.536 -6.626 2.536 -6.626 -6.626 4.695 2.536 -6.626 -5.426 4.695 -6.626 4.695 2.536 -6.626 4.695 4.695 4.695 -5.836 2.536 -6.626 4.695 2.536 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 1.00 0.00 0.00 106 187 192 166 183 187 222 174 84 97 148 114 260 106 125 115 124 101 229 182 115 252 226 169 258 114 99 260 256 258 13 192 193 201 174 H H H H H H C H H H H H C H H H H H C H H C C H C H H C C C W H H C H 2.026 0.00 551 A 5.74 2.89 2.64 2.42 2.33 2.31 2.27 2.18 1.90 -1.88 -1.87 1.87 -1.60 1.58 1.53 -1.49 1.45 1.32 1.22 1.21 1.19 1.19 1.14 -1.07 1.06 1 2 1 2 2 1 1 1 2 2 2 1 2 1 1 2 1 1 2 3 1 3 1 2 2 S S S S S S S S S P:z P:z S P:y S S P:x P:y S S S S S S P:y S -6.626 2.536 -6.626 -5.836 2.536 -6.626 -6.626 -6.626 -5.836 4.695 4.695 -6.626 4.695 -6.626 -6.626 4.695 -5.426 -6.626 2.536 1.301 -6.626 1.301 -6.626 4.695 2.536 1.00 0.00 1.00 2.00 0.00 1.00 1.00 1.00 2.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 185 185 190 6 190 152 151 195 12 261 257 73 257 127 169 242 246 196 120 12 86 6 84 242 151 H H H W H H H H W C C H C H H C C H H W H W H C H 2.029 0.00 552 A 4.74 4.40 4.12 3.24 2.74 2.56 -2.29 1.76 -1.73 1.63 1.57 1.55 1.51 1.47 1.38 1.35 1.34 1.29 1.27 1.27 -1.26 -1.26 1.25 1.23 1.21 1.19 1.16 1.15 1.15 1.14 -1.12 1.07 -1.03 -1.01 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 2 2 1 3 1 1 2 2 1 1 2 1 2 2 S S S S S S P:x S P:y S S S S S S P:y S S P:z S P:z P:y S S S P:z S S S S P:y S P:z P:x 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -5.836 -5.426 2.536 -6.626 -5.426 -5.836 4.695 4.695 -13.915 1.301 -6.626 -7.230 2.536 2.536 -6.626 -6.626 4.695 -6.626 4.695 4.695 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 0.00 1.00 0.67 2.00 0.00 0.00 2.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 67 82 67 181 191 85 202 159 200 124 84 65 70 160 5 212 181 196 208 11 259 261 208 3 61 262 85 82 141 55 205 72 206 255 H H H H H H C H C H H H H H W C H H C W C C C W H N H H H H C H C C 2.080 0.00 553 A 3.07 3.03 2.98 2.74 2.61 2.60 2.17 2.14 -2.13 2.04 -1.92 -1.87 1.80 1.64 1.60 1.56 1.56 1.52 -1.50 1.44 1.44 1.39 -1.32 1.31 1.28 1.23 -1.21 1.20 1.17 1.16 1.12 -1.09 1.09 1.09 1.03 -1.01 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 2 2 1 1 2 S S S S S S S S P:z S P:y P:x S S S S S S P:z S S S P:y S S S P:y S S S S P:x S P:y S P:z -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 4.695 -6.626 4.695 4.695 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 4.695 -6.626 2.536 -6.626 4.695 -6.626 -6.626 -5.836 4.695 -6.626 -6.626 -6.626 -6.626 4.695 2.536 -5.426 -6.626 4.695 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 2.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 92 125 175 101 149 189 118 111 219 118 259 229 71 120 120 114 110 161 224 191 110 192 241 56 97 2 261 159 68 187 124 215 149 260 182 245 H H H H H H H H C H C C H H H H H H C H H H C H H W C H H H H C H C H C 2.106 0.00 554 A 9.15 -5.29 4.40 3.37 3.26 2.62 2.42 2.26 2.12 1.88 1.84 1.84 1.77 1.69 1.64 1.51 1.48 -1.45 1.35 1.35 1.33 1.32 -1.30 1.29 1.27 1.25 -1.24 1.23 -1.22 1.18 1.15 1.11 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 3 2 2 1 1 2 2 2 1 1 1 S P:z S S S S P:z S S S S S S S S S S P:y S S S S P:z S P:x P:z P:x S P:x S S P:z -6.626 4.695 -6.626 -6.626 -6.626 2.536 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 -5.836 -6.626 2.536 4.695 -6.626 -6.626 -6.626 1.301 4.695 2.536 -5.426 -5.426 4.695 -5.836 4.695 -6.626 -13.915 -7.230 1.00 0.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 0.67 0.00 2.00 0.00 1.00 2.00 1.00 159 245 160 91 148 159 245 166 114 100 133 116 106 114 5 131 148 227 118 183 119 5 226 116 245 233 245 6 241 125 233 264 H C H H H H C H H H H H H H W H H C H H H W C H C C C W C H C N 2.119 0.00 555 A 8.80 7.08 6.34 5.37 4.62 -3.76 2.70 2.29 2.24 1.98 -1.86 1.75 1.63 1.62 1.59 1.52 1.48 1.37 -1.33 1.30 -1.28 -1.23 -1.16 1.16 -1.15 -1.11 1.07 1.05 -1.02 1.00 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 2 2 1 2 2 1 1 2 1 S S S S S P:z S S P:x P:z P:y S S S S P:x D:xz S P:y S P:x P:x P:y S P:y S P:y P:y P:y S 2.536 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -5.426 -5.426 4.695 -6.626 2.536 2.536 -6.626 -7.230 -4.627 -6.626 4.695 -6.626 4.695 4.695 4.695 -6.626 4.695 2.536 -7.230 -5.426 4.695 -6.626 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.67 0.00 1.00 0.00 0.00 1.00 1.00 0.80 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 120 113 123 120 102 229 149 90 216 229 228 92 123 113 97 263 12 124 224 125 228 225 225 106 241 122 263 225 227 159 H H H H H C H H C C C H H H H N W H C H C C C H C H N C C H 2.126 0.00 556 A 2.81 2.58 2.48 2.44 2.39 2.30 1.97 -1.88 1.83 1.82 1.81 1.80 1.79 1.74 1.70 1.51 1.50 1.44 1.38 1.26 1.25 1.24 1.24 1.22 1.21 1.19 -1.18 1.15 1.14 1.13 1.13 1.13 -1.12 -1.12 1.11 -1.07 1.04 1.01 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 S S P:x P:z P:y S S P:z S S P:y P:y S P:z S S S S S S S S S P:y S S P:y S S S S P:x P:y P:y S S S S -6.626 -6.626 -5.426 -7.230 -7.230 -6.626 -6.626 4.695 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 -5.426 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -5.426 4.695 4.695 -6.626 2.536 -6.626 -6.626 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 1.00 0.00 1.00 1.00 91 178 221 265 262 92 175 254 181 188 215 209 101 247 73 74 123 166 188 112 148 67 85 217 100 93 224 95 85 180 118 214 215 217 124 91 158 116 H H C N N H H C H H C C H C H H H H H H H H H C H H C H H H H C C C H H H H 2.147 0.00 557 A 2.89 2.88 2.66 2.65 -2.28 1.99 1.87 1.83 1.78 1.75 1.58 1.54 1.49 1.43 1.38 1.35 1.33 -1.32 1.31 -1.31 1.27 1.25 1.22 -1.20 -1.16 1.12 1.12 1.06 1.04 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 S S S P:z P:y S S P:z P:x S S S P:x S P:y S S P:z P:y P:z S S P:y P:z P:x D:xz S S S -6.626 -6.626 -6.626 -5.426 4.695 -6.626 -6.626 -7.230 -5.426 2.536 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 4.695 -7.230 4.695 -6.626 -6.626 -5.426 4.695 4.695 -4.627 -6.626 2.536 -6.626 1.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 0.80 1.00 0.00 1.00 180 175 181 247 255 149 101 265 248 123 123 189 221 191 215 188 60 247 265 219 167 100 248 252 241 13 91 185 141 H H H C C H H N C H H H C H C H H C N C H H C C C W H H H 2.179 0.00 558 A 3.73 2.67 1.96 1.95 1.74 1.72 1.67 1.65 1.48 -1.46 -1.43 1.42 1.33 -1.33 -1.32 1.32 -1.29 1.27 1.27 1.19 1.17 -1.15 1.11 1.07 1.03 1.03 1.01 1 1 2 1 1 1 1 2 1 2 2 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 2 S S S S S S S S S P:z P:x S P:x P:y P:x D:yz P:z S S D:yz S P:z D:xy S S S S -6.626 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 4.695 4.695 -6.626 -5.426 4.695 4.695 -4.627 4.695 -6.626 -6.626 -4.627 -6.626 4.695 -4.627 -5.836 -6.626 -6.626 2.536 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.80 0.00 1.00 1.00 0.80 1.00 0.00 0.80 2.00 1.00 1.00 0.00 125 159 125 90 115 105 69 159 95 205 226 114 229 258 229 6 245 186 97 2 137 235 4 4 68 191 186 H H H H H H H H H C C H C C C W C H H W H C W W H H H 2.216 0.00 559 A 7.41 5.71 -5.06 4.87 4.83 3.32 2.82 2.56 2.18 -1.88 -1.81 1.73 1.49 1.37 1.31 1.29 -1.27 1.20 1.16 1.11 1.08 1.01 1.00 1 1 2 1 2 1 1 2 2 2 2 2 1 1 1 1 2 1 1 1 2 2 1 S S P:z S S S S S S P:y P:x S P:z P:y S S P:x S S S S S S -6.626 -6.626 4.695 -6.626 2.536 -6.626 -6.626 2.536 2.536 4.695 4.695 2.536 -5.426 -7.230 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -5.836 -5.836 -6.626 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 2.00 1.00 69 68 205 120 120 97 125 69 68 228 205 125 205 262 94 104 229 105 160 55 2 7 124 H H C H H H H H H C C H C N H H C H H H W W H 2.231 0.00 560 A 2.90 2.83 2.67 2.42 1.72 1.68 -1.57 1.54 1.51 1.43 1.37 -1.36 1.34 1.32 1.22 -1.18 1.18 1.17 1.16 1.13 1.05 1.05 1 1 1 2 3 1 2 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 S S S S S P:y P:y S D:xz S P:y S S S S P:y D:xz S S D:xz S S -6.626 -6.626 -6.626 -5.836 1.301 -5.426 4.695 -6.626 -4.627 -6.626 -5.426 2.536 -6.626 -6.626 -6.626 4.695 -4.627 2.536 2.536 -4.627 -6.626 -6.626 1.00 1.00 1.00 2.00 0.00 0.67 0.00 1.00 0.80 1.00 0.67 0.00 1.00 1.00 1.00 0.00 0.80 0.00 0.00 0.80 1.00 1.00 97 91 73 5 5 217 213 146 13 181 221 91 160 112 167 217 11 181 73 12 85 88 H H H W W C C H W H C H H H H C W H H W H H 2.249 0.00 561 A 2.67 2.65 -2.53 2.18 2.05 2.01 1.96 1.78 1.64 1.64 1.61 -1.53 1.40 1.35 1.35 1.34 1.32 1.25 1.23 1.23 -1.22 1.19 1.19 1.07 1.06 1.05 1.01 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 P:y S P:x D:xz S S S S D:yz S S P:y D:z2 S S P:z S P:y S D:yz S S P:y S D:z2 S S -5.426 -6.626 4.695 -4.627 2.536 -6.626 -6.626 -6.626 -4.627 -5.836 -6.626 4.695 -4.627 -6.626 -6.626 -9.204 -6.626 -5.426 2.536 -4.627 2.536 -6.626 -5.426 -6.626 -4.627 -6.626 -6.626 0.67 1.00 0.00 0.80 0.00 1.00 1.00 1.00 0.80 2.00 1.00 0.00 0.80 1.00 1.00 1.33 1.00 0.67 0.00 0.80 0.00 1.00 0.67 1.00 0.80 1.00 1.00 231 138 240 7 146 146 97 133 9 6 161 231 7 101 130 47 104 233 159 7 105 131 237 151 9 113 73 C H C W H H H H W W H C W H H O H C H W H H C H W H H 2.258 0.00 562 A 5.17 4.40 3.43 2.50 2.47 2.45 2.31 2.13 -2.05 2.03 1.91 1.86 1.73 1.68 1.65 1.60 1.58 -1.55 1.47 1.38 1.37 -1.30 1.26 -1.26 1.25 1.13 -1.13 1.11 1.11 -1.09 1.07 1.06 -1.06 1.04 1.01 1 1 1 1 1 1 1 2 2 1 2 2 1 1 2 1 2 2 1 1 1 2 1 2 1 1 2 1 2 2 1 1 2 3 1 S S S S S S S S P:x P:z S P:z S S S P:z S S S P:z P:y P:x S P:y S P:z P:x S S S S S P:z S S -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 4.695 -5.426 2.536 4.695 -6.626 -6.626 2.536 -5.426 -5.836 2.536 -6.626 -5.426 -5.426 4.695 -6.626 4.695 -6.626 -5.426 4.695 -6.626 2.536 2.536 -6.626 -6.626 4.695 1.301 -13.915 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 1.00 1.00 0.00 0.67 2.00 0.00 1.00 0.67 0.67 0.00 1.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 2.00 160 127 143 152 146 137 154 143 245 235 160 245 87 140 152 237 5 127 89 245 239 238 69 239 120 212 240 156 120 159 172 86 240 5 233 H H H H H H H H C C H C H H H C W H H C C C H C H C C H H H H H C W C 2.276 0.00 563 A 2.58 2.41 1.81 1.80 1.76 1.73 -1.61 1.61 -1.41 1.38 1.36 1.36 1.34 1.31 1.28 1.28 1.18 1.15 1.10 1.08 1.05 1.04 1.03 1.02 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 S S P:z S S S P:x S P:y S S P:x S D:xz S S S S P:y P:x S S S S -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 4.695 -6.626 4.695 -6.626 -6.626 -5.426 -6.626 -4.627 -5.836 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.67 1.00 0.80 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 71 60 212 167 125 69 206 91 227 119 78 206 73 13 13 68 191 146 201 248 180 175 92 54 H H C H H H C H C H H C H W W H H H C C H H H H