AMS Opt Mn monomer1 2022.102 r103598 2022-04-22 2022-10-11T12:14:03.000 GEOMETRY OPTIMIZATION DFT 5. 1. 2 452.960471 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;1;6;7;8;9;10;11;12;13;2;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nMnS0S0S0S0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6691,1.5182,8.9664;3.4423,2.5918,7.0357;-.0074,-1.6256,10.5963;4.6335,.3024,9.3341;.1752,4.9462,10.2841;3.0112,1.5511,4.5872;1.9838,.4057,6.2982;1.8305,.3317,7.6618;1.6395,.3202,10.1769;6.5737,1.2235,10.9613;4.7272,2.5901,10.8208;3.4718,2.7222,10.2775;1.2016,2.8452,9.1855;2.7366,1.4246,5.9225;1.0177,-.645,8.1062;.3101,-1.6237,7.2203;.9264,-.6195,9.5195;1.4501,.2678,11.5337;.6007,-.717,11.9526;5.3396,1.4863,10.4302;2.7647,3.7902,10.6918;3.2605,4.8011,11.6794;1.4936,3.8242,10.0685;-.0665,2.9589,8.6773;-.7736,4.0304,9.1452;2.403,1.048,3.9509;3.3224,2.4569,4.2624;7.1638,.5732,10.4599;7.0561,2.0036,11.3932;-.3212,-1.0991,6.4922;-.3153,-2.298,7.8135;1.0329,-2.2214,6.65;1.9673,.9754,12.1718;.3021,-.9651,12.9632;3.5206,4.3174,12.6293;2.4977,5.5635,11.866;4.1685,5.2923,11.307;-.4203,2.2285,7.9585;-1.7795,4.3378,8.8889; VWN Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 46.70000 3.04000 1 3 1211.19362335 2682.99772910 DMSO DFT UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) System Atoms Mn 2.89976200000000 1.26653900000000 9.15700000000000 S 3.92497700000000 1.83662700000000 6.91185200000000 S 0.16073500000000 -2.33348900000000 10.21529200000000 S 4.92663500000000 0.31625800000000 10.31082000000000 S 0.53279500000000 5.24193400000000 9.80828200000000 N 2.61467400000000 1.66064600000000 4.64457200000000 N 1.54132000000000 0.58797200000000 6.31590200000000 N 1.60558700000000 0.22753900000000 7.62757900000000 N 1.60746600000000 -0.23839300000000 10.26883300000000 N 6.58123000000000 1.69008800000000 11.75138600000000 N 4.84838800000000 2.93764500000000 11.08090100000000 N 3.64646900000000 2.95249300000000 10.44133600000000 N 1.27696500000000 2.86327300000000 9.19475500000000 C 2.58946700000000 1.32571700000000 5.93672000000000 C 0.75787700000000 -0.67687300000000 8.02791700000000 C -0.24578900000000 -1.36003200000000 7.18167400000000 C 0.87754300000000 -0.97459700000000 9.45839300000000 C 1.58516500000000 -0.74438900000000 11.54958900000000 C 0.88847600000000 -1.86971700000000 11.68954500000000 C 5.42566300000000 1.75808500000000 11.04835300000000 C 2.96664700000000 4.05834100000000 10.46737500000000 C 3.42409100000000 5.32181000000000 11.11182100000000 C 1.68103300000000 3.96682300000000 9.81316400000000 C 0.01905100000000 3.01729100000000 8.67561800000000 C -0.49921700000000 4.28696700000000 8.91484400000000 H 1.82107998251425 1.43570221615392 4.01821165362432 H 3.26953376014914 2.38071507355088 4.36439955959976 H 7.19258168236040 0.89818394768996 11.58795305313429 H 6.99779382834163 2.56973919403251 12.05023852332114 H -1.16612379238908 -0.76207865007645 7.08935072254007 H -0.52976073660251 -2.33655485886641 7.59521956980808 H 0.15166273366410 -1.50429370560896 6.16924443465356 H 2.16048768410289 -0.23860826268597 12.32032959570974 H 0.72543954121986 -2.44920346510162 12.59371436556337 H 4.02756934252354 5.08338889290804 11.99552753494774 H 2.58176248214359 5.95958393833742 11.40897108186737 H 4.06329722559665 5.89164579356651 10.41991232805773 H -0.44911283283703 2.21288389863359 8.11871588288451 H -1.47341997747577 4.65424488551238 8.60255684968401 end Charge 0 End Task GeometryOptimization Engine ADF Title Opt Mn monomer1 basis type TZP core none end xc LibXC B97-D end relativity level scalar formalism ZORA end Solvation Solv name=dmso End spinpolarization 1 unrestricted numericalquality Good EndEngine NOSYM 0 1 SCF CONVERGED 452.960471 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;1;6;7;8;9;10;11;12;13;2;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nMnS0S0S0S0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6691,1.5182,8.9664;3.4423,2.5918,7.0357;-.0074,-1.6256,10.5963;4.6335,.3024,9.3341;.1752,4.9462,10.2841;3.0112,1.5511,4.5872;1.9838,.4057,6.2982;1.8305,.3317,7.6618;1.6395,.3202,10.1769;6.5737,1.2235,10.9613;4.7272,2.5901,10.8208;3.4718,2.7222,10.2775;1.2016,2.8452,9.1855;2.7366,1.4246,5.9225;1.0177,-.645,8.1062;.3101,-1.6237,7.2203;.9264,-.6195,9.5195;1.4501,.2678,11.5337;.6007,-.717,11.9526;5.3396,1.4863,10.4302;2.7647,3.7902,10.6918;3.2605,4.8011,11.6794;1.4936,3.8242,10.0685;-.0665,2.9589,8.6773;-.7736,4.0304,9.1452;2.403,1.048,3.9509;3.3224,2.4569,4.2624;7.1638,.5732,10.4599;7.0561,2.0036,11.3932;-.3212,-1.0991,6.4922;-.3153,-2.298,7.8135;1.0329,-2.2214,6.65;1.9673,.9754,12.1718;.3021,-.9651,12.9632;3.5206,4.3174,12.6293;2.4977,5.5635,11.866;4.1685,5.2923,11.307;-.4203,2.2285,7.9585;-1.7795,4.3378,8.8889; 17052.36235700 56.13146200 17376.92001390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Mn S S S S N N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.99076674 0.10343821 0.66810849 0.10246799 0.66766754 -0.03527855 -0.28640699 -0.30158226 -0.36261674 -0.03551005 -0.28680268 -0.30235314 -0.36243730 -0.10303318 0.05984196 0.22483324 -0.20497477 0.10763120 -0.21795692 -0.10290707 0.05950623 0.22481184 -0.20523127 0.10778692 -0.21811951 0.06075875 0.04332915 0.04335383 0.06083510 -0.05529649 -0.07512999 -0.05455205 -0.03314231 -0.03146021 -0.05530933 -0.07519745 -0.05464708 -0.03358699 -0.03160487 0.60497511 -0.19817510 0.27194295 -0.20061345 0.27194926 -0.71709002 -0.26524126 -0.18100870 -0.26270813 -0.70338496 -0.26781830 -0.17944663 -0.26227730 0.10138003 0.13166813 0.18333190 -0.10995626 0.22399129 -0.24801746 0.10099325 0.13097355 0.18336994 -0.11116034 0.22426945 -0.25012024 0.41535716 0.33506746 0.32971834 0.41031631 -0.01954489 -0.07723638 -0.02874839 0.05126848 0.09387889 -0.01928402 -0.07715828 -0.02917954 0.04943678 0.09428137 0.71125772 -0.20757583 0.26715902 -0.27191603 -0.07203928 -0.90276603 -0.30456290 -0.20793360 -0.47308061 -0.73716788 -0.36886723 -0.17856236 -0.91930562 0.25309537 0.06319131 0.01467063 0.18320088 0.68150410 -0.79657111 0.28022071 0.32878375 0.00611386 0.10564870 -0.69567044 0.97893013 0.48235974 0.43594738 0.30119764 0.44018744 0.01275601 -0.06769948 0.07889726 -0.01204974 0.34607827 0.02875314 -0.04104842 0.02503012 0.43009500 -0.19826160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Mn S S S S N N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.990767 0.103438 0.668108 0.102468 0.667668 -0.035279 -0.286407 -0.301582 -0.362617 -0.035510 -0.286803 -0.302353 -0.362437 -0.103033 0.059842 0.224833 -0.204975 0.107631 -0.217957 -0.102907 0.059506 0.224812 -0.205231 0.107787 -0.218120 0.060759 0.043329 0.043354 0.060835 -0.055296 -0.075130 -0.054552 -0.033142 -0.031460 -0.055309 -0.075197 -0.054647 -0.033587 -0.031605 0.604975 -0.198175 0.271943 -0.200613 0.271949 -0.717090 -0.265241 -0.181009 -0.262708 -0.703385 -0.267818 -0.179447 -0.262277 0.101380 0.131668 0.183332 -0.109956 0.223991 -0.248017 0.100993 0.130974 0.183370 -0.111160 0.224269 -0.250120 0.415357 0.335067 0.329718 0.410316 -0.019545 -0.077236 -0.028748 0.051268 0.093879 -0.019284 -0.077158 -0.029180 0.049437 0.094281 0.711258 -0.207576 0.267159 -0.271916 -0.072039 -0.902766 -0.304563 -0.207934 -0.473081 -0.737168 -0.368867 -0.178562 -0.919306 0.253095 0.063191 0.014671 0.183201 0.681504 -0.796571 0.280221 0.328784 0.006114 0.105649 -0.695670 0.978930 0.482360 0.435947 0.301198 0.440187 0.012756 -0.067699 0.078897 -0.012050 0.346078 0.028753 -0.041048 0.025030 0.430095 -0.198262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Mn S S S S N N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 1.457801 0.006065 -0.035595 0.006762 -0.035859 -0.006424 -0.009976 -0.047962 -0.034377 -0.006204 -0.009762 -0.048043 -0.034970 -0.008936 -0.047393 -0.002219 -0.025465 0.000215 -0.008455 -0.009225 -0.048269 -0.002250 -0.025301 0.000330 -0.009026 -0.000706 -0.000701 -0.000523 -0.000816 -0.002660 -0.000237 -0.002891 -0.000404 -0.000102 -0.002773 -0.000246 -0.002866 -0.000403 -0.000132 1.076948 0.050785 -0.039960 0.051768 -0.040298 -0.006820 0.000900 0.011463 0.006654 -0.012185 0.001264 0.011297 0.005630 0.005581 -0.034246 -0.002899 -0.019461 0.001716 -0.006745 0.006215 -0.035155 -0.002956 -0.019531 0.001596 -0.007040 0.000387 0.000819 0.003493 0.002392 -0.002371 -0.001896 -0.002068 0.001990 -0.001270 -0.002472 -0.001924 -0.002068 0.001926 -0.001461 1.122583 0.068421 -0.046535 0.054350 -0.048423 0.010973 -0.013331 -0.010338 0.032619 -0.027686 -0.003462 -0.004857 0.023555 0.004241 -0.047632 -0.004885 -0.015895 -0.023147 0.016941 0.000763 -0.043775 -0.006681 -0.022949 -0.035975 0.030944 -0.003788 -0.012484 0.014937 0.003337 -0.001863 -0.001316 0.001236 0.003513 -0.007377 -0.000893 -0.000600 -0.000267 0.007644 -0.011899 -231.323766 231.123917 -13.622326 -224.016003 -0.822056 -2.061242 -240.721488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Mn S S S S N N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.68111361 -0.28456502 0.19430399 -0.28471400 0.19378957 -0.02128713 -0.29925267 -0.24143994 -0.36412143 -0.02080678 -0.29992709 -0.24171047 -0.36392761 0.27765634 0.13376772 0.51616200 0.09468200 0.39190229 0.04447154 0.27756197 0.13484572 0.51554142 0.09510822 0.39291477 0.04410108 0.01760314 0.01665862 0.01645675 0.01593393 -0.13503518 -0.19014320 -0.13447211 -0.21346830 -0.14273876 -0.13487441 -0.19027986 -0.13440120 -0.21439310 -0.14301642 1.57775697 -0.01210885 -0.03663944 -0.01115357 -0.03691421 -0.00612347 -0.00828236 -0.06806841 -0.05785881 -0.00598414 -0.00801070 -0.06800808 -0.05873992 -0.00904766 -0.05680520 0.00450717 -0.02293385 0.00129172 -0.00908420 -0.00934814 -0.05787661 0.00458430 -0.02259725 0.00164279 -0.00981552 -0.00066052 0.00047766 0.00054900 -0.00097066 -0.00306243 -0.00041431 -0.00344077 -0.00048751 0.00057922 -0.00324147 -0.00043004 -0.00336021 -0.00052674 0.00060621 -2.35321063 0.49842676 0.95872126 1.080544 -34.41785195 -3.42508269 -47.78214857 -13.48999849 17.42249309 47.90785044 0.75000000 0.98817054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 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91.363494 92.348624 94.066316 94.561434 97.327711 97.733985 98.384585 98.787746 99.320976 99.526862 101.372531 102.590018 106.106944 106.183526 107.660081 107.938960 108.369481 109.441885 110.024588 110.500640 112.721748 113.056976 114.424721 114.637019 115.593103 117.893205 117.963026 118.717429 119.094465 121.981834 122.007222 123.773296 123.871405 124.553512 124.728122 125.764490 129.032014 131.542098 132.638702 133.545335 136.087025 136.503939 137.249918 137.395187 141.968113 143.833222 143.995461 144.372716 148.721542 148.853480 152.521399 153.233600 155.775985 156.008940 159.129725 160.589226 161.669556 165.423594 166.426099 167.333948 176.190778 177.928293 196.664911 197.907923 201.492996 203.178054 209.133897 210.306589 215.010158 215.148946 220.808311 221.517370 225.138553 226.649317 241.597158 241.876321 248.266820 250.046023 251.606107 254.488208 255.338347 263.845581 265.632101 271.244882 271.392438 357.957251 358.010496 364.402244 367.221127 372.339188 372.520194 373.498939 375.239868 376.265417 376.691507 380.318868 383.747060 389.003836 390.002598 391.827949 393.340515 791.393489 1490.050364 1492.286263 1507.599236 1518.059633 1524.519335 1526.906738 1562.864682 1564.576620 1583.734669 1584.224388 1600.725520 1606.072097 1665.298382 1665.847729 1681.760131 1930.116713 1934.045750 1935.034739 1946.654696 1981.186945 1989.761063 2004.754366 2008.774720 5451.721783 5452.259707 5453.725217 5462.224462 12585.965421 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -8.84634736 -240.721488 0 GEOMETRY CONVERGED 0.00000006332997 0.00013801881941 0.00015924922503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Mn S S S S N N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.6811 -0.2846 0.1943 -0.2847 0.1938 -0.0213 -0.2993 -0.2414 -0.3641 -0.0208 -0.2999 -0.2417 -0.3639 0.2777 0.1338 0.5162 0.0947 0.3919 0.0445 0.2776 0.1348 0.5155 0.0951 0.3929 0.0441 0.0176 0.0167 0.0165 0.0159 -0.1350 -0.1901 -0.1345 -0.2135 -0.1427 -0.1349 -0.1903 -0.1344 -0.2144 -0.1430 1.5778 -0.0121 -0.0366 -0.0112 -0.0369 -0.0061 -0.0083 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5.1670 4.9086 4.9446 1.8259 1.8317 1.8199 1.8273 1.7798 1.8426 1.8527 1.9060 1.8263 1.8317 1.8203 1.8274 1.7799 1.8427 1.8523 1.9064 1.2440 1.2523 1.3016 1.3532 1.3187 1.3147 1.3291 1.3499 1.2532 1.2517 1.3845 1.3932 1.2442 1.2527 1.3009 1.3535 1.3191 1.3151 1.3292 1.3497 1.2529 1.2509 1.3842 1.3935 0.0541 0.0541 0.0554 0.0557 0.0555 0.0557 0.0542 0.0543 0.0411 0.0411 0.0406 0.0406 0.0411 0.0411 0.0381 0.0380 0.0369 0.0370 0.0411 0.0411 0.0406 0.0406 0.0411 0.0411 0.0382 0.0381 0.0369 0.0370 3.6130 2.0940 0.0417 0.0396 0.0723 0.0730 0.0417 0.0396 0.0723 0.0729 0.0210 0.0212 0.0398 0.0403 0.0499 0.0489 0.0398 0.0378 0.0210 0.0212 0.0398 0.0403 0.0499 0.0489 0.0398 0.0378 0.0676 0.0679 0.0493 0.0506 0.0229 0.0238 0.0503 0.0519 0.0413 0.0420 0.0291 0.0292 0.0676 0.0679 0.0493 0.0506 0.0229 0.0238 0.0503 0.0519 0.0413 0.0420 0.0291 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -23.391 1.00 54 A 35.80 9.86 9.30 6.68 6.39 6.39 3.22 2.68 2.53 -1.94 1.80 1.60 1.28 1.23 1.22 1.15 2 2 2 1 1 2 2 1 1 2 2 2 1 1 2 1 S S S S S S S P:z P:z P:z S S P:z S S S -18.727 -13.850 -18.727 -6.615 -6.615 -18.727 -13.850 -7.106 -5.256 4.785 -13.850 -18.727 -7.106 -6.615 -18.727 -6.615 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 0.67 0.00 2.00 2.00 1.00 1.00 2.00 1.00 6 14 8 27 26 10 15 7 14 14 20 12 6 28 9 29 N C N H H N C N C C C N N H N H -23.386 1.00 55 A 35.79 9.73 9.42 6.64 6.39 6.38 3.29 2.91 2.55 -1.87 1.73 1.71 1.22 1.18 1.10 2 2 2 1 1 2 2 1 1 2 2 2 2 1 1 S S S S S S S P:x P:x P:x S S S S S -18.727 -13.850 -18.727 -6.615 -6.615 -18.727 -13.850 -7.106 -5.256 4.785 -18.727 -13.850 -18.727 -6.615 -6.615 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 0.67 0.00 2.00 2.00 2.00 1.00 1.00 10 20 12 28 29 6 21 11 20 20 8 14 13 27 26 N C N H H N C N C C N C N H H -21.012 1.00 56 A 11.36 7.94 7.91 5.53 5.47 3.83 3.54 3.17 2.58 2.34 2.18 2.18 1.95 1.81 1.81 1.74 1.70 1.69 1.66 1.66 1.62 1.56 1.56 1.53 1.50 1.28 1.24 1.15 1.14 1.12 1.12 1.11 1.11 2 2 2 2 2 2 1 1 2 2 1 2 1 2 2 1 1 1 2 2 2 1 1 1 2 1 2 1 1 2 1 1 2 S S S S S S P:z P:x S S P:z S P:y S S P:z P:y S S S S P:z P:x P:x S P:x S P:y S S P:y S S -13.850 -18.727 -13.850 -18.727 -18.727 -18.727 -7.106 -7.106 -13.850 -13.850 -5.256 -18.727 -7.106 -13.850 -13.850 -5.256 -7.106 -6.615 -13.850 -13.850 -13.850 -7.106 -7.106 -5.256 -18.727 -5.256 -13.850 -5.256 -6.615 -13.850 -7.106 -6.615 -13.850 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 0.67 2.00 1.00 2.00 2.00 0.67 1.00 1.00 2.00 2.00 2.00 1.00 1.00 0.67 2.00 0.67 2.00 0.67 1.00 2.00 1.00 1.00 2.00 15 7 21 6 11 10 8 12 17 18 17 8 8 23 14 14 12 27 19 24 16 9 8 20 12 23 20 14 28 22 7 26 25 C N C N N N N N C C C N N C C C N H C C C N N C N C C C H C N H C -21.001 1.00 57 A 11.22 8.01 7.75 5.56 5.54 4.42 3.84 2.58 2.44 2.35 2.22 2.22 2.20 1.91 1.85 1.73 1.70 1.69 1.66 1.53 1.52 1.52 1.43 1.36 1.30 1.29 1.19 1.18 1.17 1.17 1.13 1.10 1.06 2 2 2 2 2 1 2 1 2 1 1 2 2 1 2 2 1 2 2 2 1 2 1 1 1 2 1 2 2 1 1 1 1 S S S S S P:x S P:y S P:z P:x S S P:x S S S S S S P:z S P:y P:y P:y S P:z S S S S P:x P:x -13.850 -18.727 -13.850 -18.727 -18.727 -7.106 -18.727 -7.106 -13.850 -7.106 -5.256 -13.850 -18.727 -5.256 -13.850 -13.850 -6.615 -13.850 -13.850 -13.850 -5.256 -18.727 -7.106 -5.256 -7.106 -13.850 -5.256 -13.850 -13.850 -6.615 -6.615 -7.106 -7.106 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 0.67 2.00 2.00 0.67 2.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00 1.00 0.67 1.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 21 11 15 7 10 12 6 12 23 8 20 24 12 23 20 25 28 22 17 18 17 8 8 20 11 14 14 19 16 27 29 13 8 C N C N N N N N C N C C N C C C H C C C C N N C N C C C C H H N N -20.224 1.00 58 A 23.79 21.80 8.14 7.89 7.44 7.23 2.64 2.49 1.67 1.62 1.32 1.29 1.21 3 3 2 2 2 2 1 1 1 1 1 1 1 S S S S S S P:y P:y P:x P:x S P:z S -17.248 -17.248 -18.727 -13.850 -18.727 -13.850 -5.256 -5.256 -5.256 -5.256 -6.615 -5.256 -6.615 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 3 5 9 19 13 25 23 17 17 24 34 18 39 S S N C N C C C C C H C H -20.152 1.00 59 A 24.21 22.19 8.31 7.96 7.63 7.30 2.72 2.13 1.61 1.59 1.32 1.21 1.05 3 3 2 2 2 2 1 1 1 1 1 1 1 S S S S S S P:y P:y P:x P:x S S P:z -17.248 -17.248 -18.727 -13.850 -18.727 -13.850 -5.256 -5.256 -5.256 -5.256 -6.615 -6.615 -5.256 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 5 3 13 25 9 19 23 17 24 17 39 34 18 S S N C N C C C C C H H C -18.868 1.00 60 A 8.68 8.35 6.51 4.94 4.72 4.23 3.92 3.65 3.62 3.35 2.64 2.24 2.08 2.08 1.97 1.94 1.60 1.59 1.55 1.52 1.45 1.16 1.11 1.10 1.09 2 2 2 2 2 1 2 2 2 3 1 2 1 2 3 2 1 1 3 2 1 1 1 2 1 S S S S S P:z S S S S P:z S S S S S P:x P:x S P:z S S P:y S P:z -13.850 -13.850 -13.850 -13.850 -13.850 -7.106 -18.727 -13.850 -13.850 -17.248 -5.256 -18.727 -6.615 -13.850 -17.248 -18.727 -7.106 -5.256 -17.248 -6.984 -6.615 -6.615 -7.106 -18.727 -7.106 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 2.00 2.00 2.00 1.00 0.67 2.00 1.33 1.00 1.00 1.00 2.00 1.00 18 17 19 24 23 9 8 25 14 2 15 12 33 20 4 6 13 21 3 3 34 38 7 10 7 C C C C C N N C C S C N H C S N N C S S H H N N N -18.859 1.00 61 A 8.82 8.46 6.76 5.09 4.85 4.00 3.87 3.58 3.19 3.03 2.50 2.35 2.30 2.15 2.05 1.93 1.91 1.68 1.65 1.57 1.54 1.52 1.47 1.36 1.24 1.09 2 2 2 2 2 2 2 2 1 3 1 1 2 1 2 2 1 3 1 1 1 1 3 2 1 2 S S S S S S S S P:x S P:x P:z S S S S P:z S P:z P:x S P:y S P:x S S -13.850 -13.850 -13.850 -13.850 -13.850 -18.727 -13.850 -13.850 -5.256 -17.248 -7.106 -7.106 -18.727 -6.615 -13.850 -18.727 -7.106 -17.248 -5.256 -7.106 -6.615 -7.106 -17.248 -6.984 -6.615 -18.727 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 1.33 1.00 2.00 24 23 25 18 17 12 19 20 21 4 13 9 8 38 14 10 13 2 15 11 39 11 5 5 33 6 C C C C C N C C C S N N N H C N N S C N H N S S H N -18.082 1.00 62 A 16.15 11.15 5.04 5.01 4.98 3.46 3.46 3.44 3.40 3.06 2.94 2.48 2.33 2.05 1.96 1.93 1.89 1.74 1.44 1.38 1.36 1.33 1.24 1.24 1.04 2 2 1 1 1 1 1 1 2 3 2 1 2 3 2 3 1 2 1 3 1 1 2 2 1 S S S S S S S S S S S P:y S S S S P:y S P:z S P:z P:x S S P:z -13.850 -13.850 -6.615 -6.615 -6.615 -6.615 -6.615 -6.615 -13.850 -17.248 -13.850 -5.256 -13.850 -17.248 -13.850 -17.248 -5.256 -18.727 -7.106 -17.248 -5.256 -5.256 -18.727 -13.850 -5.256 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 1.00 2.00 0.67 0.67 2.00 2.00 0.67 16 22 32 31 30 37 36 35 15 2 18 15 21 3 24 4 21 8 9 5 21 15 12 14 15 C C H H H H H H C S C C C S C S C N N S C C N C C -18.075 1.00 63 A 15.70 10.64 4.97 4.95 4.87 3.37 3.37 3.35 3.30 3.30 3.16 2.47 2.35 2.24 2.19 2.15 1.99 1.57 1.51 1.48 1.24 1.04 1.01 2 2 1 1 1 1 1 3 2 1 2 1 3 2 2 3 1 2 1 3 2 2 1 S S S S S S S S S S S P:y S S S S P:z S P:y S S S P:z -13.850 -13.850 -6.615 -6.615 -6.615 -6.615 -6.615 -17.248 -13.850 -6.615 -13.850 -5.256 -17.248 -13.850 -13.850 -17.248 -5.256 -18.727 -5.256 -17.248 -13.850 -18.727 -7.106 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 1.00 22 16 35 37 36 30 32 4 21 31 24 21 2 15 18 5 21 12 15 3 20 8 9 C C H H H H H S C H C C S C C S C N C S C N N -17.807 1.00 64 A 26.00 25.06 4.32 4.05 3.18 3.05 2.27 2.15 2.10 1.99 1.92 1.50 1.42 1.34 1.33 1.31 3 3 1 1 2 2 2 1 2 4 1 2 2 2 1 2 S S P:y P:y S S S P:z S S P:x S S S P:z S -17.248 -17.248 -5.256 -5.256 -18.727 -18.727 -13.850 -5.256 -13.850 -5.116 -5.256 -18.727 -18.727 -13.850 -7.106 -13.850 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 1.00 2.00 2 4 20 14 7 11 16 20 22 1 14 8 12 14 8 20 S S C C N N C C C Mn C N N C N C -17.648 1.00 65 A 25.23 24.16 4.78 4.06 3.00 2.88 2.11 2.09 2.02 1.78 1.69 1.62 1.21 1.15 1.01 3 3 1 1 2 2 2 1 2 1 2 2 2 2 1 S S P:y P:y S S S P:z S P:x S S S S P:x -17.248 -17.248 -5.256 -5.256 -18.727 -18.727 -13.850 -5.256 -13.850 -5.256 -13.850 -13.850 -18.727 -18.727 -7.106 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 1.00 4 2 20 14 11 7 22 20 16 14 20 14 12 8 12 S S C C N N C C C C C C N N N -16.112 1.00 66 A 4.42 3.85 3.78 3.47 3.24 3.18 3.09 3.08 2.61 2.52 2.44 2.41 2.20 2.16 1.99 1.87 1.80 1.73 1.63 1.50 1.46 1.46 1.44 1.38 1.36 1.34 1.32 1.27 1.14 1.10 1.07 1.05 1.05 1.03 1.01 1 3 2 1 1 3 2 1 1 1 1 2 1 1 2 3 1 2 2 3 1 1 2 2 2 1 1 1 2 1 1 1 2 1 1 P:z S S P:z P:x S S P:x P:z P:z P:z S P:x P:x S S S S S S S P:x S S S P:x P:z S S P:y P:y S S S S -5.256 -17.248 -13.850 -7.106 -5.256 -17.248 -13.850 -7.106 -7.106 -5.256 -5.256 -13.850 -7.106 -5.256 -13.850 -17.248 -6.615 -13.850 -13.850 -17.248 -6.615 -7.106 -13.850 -13.850 -13.850 -5.256 -7.106 -6.615 -13.850 -7.106 -5.256 -6.615 -18.727 -6.615 -6.615 0.67 2.00 2.00 1.00 0.67 2.00 2.00 1.00 1.00 0.67 0.67 2.00 1.00 0.67 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 0.67 1.00 1.00 2.00 1.00 0.67 1.00 2.00 1.00 1.00 17 3 19 7 23 5 25 11 8 15 18 15 12 24 21 2 34 14 16 4 39 10 20 17 22 21 6 27 23 11 14 30 9 28 32 C S C N C S C N N C C C N C C S H C C S H N C C C C N H C N C H N H H -16.088 1.00 67 A 4.17 3.99 3.95 3.68 3.61 3.26 2.99 2.92 2.67 2.60 2.39 2.27 2.23 2.13 2.01 1.96 1.91 1.82 1.70 1.63 1.58 1.47 1.39 1.38 1.28 1.25 1.25 1.18 1.13 1.11 1.04 1.01 1 1 2 1 3 2 1 3 1 1 3 1 2 1 3 1 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 2 P:x P:x S P:z S S P:z S P:x P:x S P:z S P:z S P:z S S P:x P:x S S P:y S S S P:y S P:y S S S -5.256 -7.106 -13.850 -5.256 -17.248 -13.850 -7.106 -17.248 -7.106 -5.256 -17.248 -7.106 -13.850 -5.256 -17.248 -5.256 -6.615 -13.850 -5.256 -7.106 -6.615 -13.850 -7.106 -13.850 -6.615 -13.850 -5.256 -13.850 -5.256 -13.850 -6.615 -13.850 0.67 1.00 2.00 0.67 2.00 2.00 1.00 2.00 1.00 0.67 2.00 1.00 2.00 0.67 2.00 0.67 1.00 2.00 0.67 1.00 1.00 2.00 1.00 2.00 1.00 2.00 0.67 2.00 0.67 2.00 1.00 2.00 23 11 25 17 5 19 7 3 12 24 4 8 21 15 2 18 39 15 21 10 34 20 11 22 28 23 20 14 14 16 27 17 C N C C S C N S N C S N C C S C H C C N H C N C H C C C C C H C -14.693 1.00 68 A 6.59 5.53 5.25 4.40 4.21 4.09 4.05 3.86 3.86 3.52 3.52 3.48 3.43 3.41 2.48 2.37 2.26 2.03 2.00 1.76 1.75 1.44 1.37 1.37 1 2 2 1 1 1 2 2 1 1 2 1 1 1 2 3 3 1 1 1 1 1 1 1 P:z S S S S S S S S P:y P:z P:x P:z P:y P:x S S P:z P:y P:y P:x P:y P:y P:x -7.106 -13.850 -13.850 -6.615 -6.615 -6.615 -13.850 -13.850 -6.615 -5.256 -6.984 -7.106 -7.106 -5.256 -6.984 -17.248 -17.248 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 1.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 1.33 1.00 1.00 0.67 1.33 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 9 19 25 33 38 34 18 24 39 23 3 13 13 17 5 3 5 23 24 18 17 9 13 18 N C C H H H C C H C S N N C S S S C C C C N N C -14.666 1.00 69 A 6.69 5.80 5.52 4.45 4.39 4.24 4.23 4.01 3.95 3.77 3.55 3.14 3.07 2.74 2.65 2.43 2.36 2.25 2.12 2.05 1.71 1.33 1.30 1.20 1.01 1 2 2 1 1 1 1 1 2 2 2 1 1 2 1 1 3 3 1 1 1 1 1 1 2 P:z S S S P:x S S S S S P:z P:y P:z P:x P:y P:z S S P:y P:x P:y P:y P:y P:x P:z -7.106 -13.850 -13.850 -6.615 -7.106 -6.615 -6.615 -6.615 -13.850 -13.850 -6.984 -5.256 -7.106 -6.984 -5.256 -5.256 -17.248 -17.248 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -6.984 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.33 0.67 1.00 1.33 0.67 0.67 2.00 2.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 9 25 19 39 13 34 38 33 24 18 3 23 13 5 17 23 5 3 24 17 18 9 13 18 5 N C C H N H H H C C S C N S C C S S C C C N N C S -14.374 1.00 70 A 10.07 6.36 4.40 3.26 3.07 2.95 2.84 2.68 2.45 2.38 2.26 2.02 2.02 1.97 1.97 1.86 1.84 1.69 1.57 1.50 1.47 1.39 1.32 1.24 1.24 1.18 1.15 1.14 1 1 2 2 1 1 1 2 1 2 3 3 1 2 1 1 1 1 1 2 1 3 1 3 1 2 1 1 P:z P:x S S P:z S P:z S P:z P:z S S P:x S P:x P:y S P:z S P:x P:z S P:x S P:y S P:x P:y -7.106 -7.106 -13.850 -13.850 -5.256 -6.615 -5.256 -13.850 -7.106 -6.984 -17.248 -17.248 -5.256 -13.850 -7.106 -5.256 -6.615 -7.106 -6.615 -6.984 -5.256 -17.248 -5.256 -17.248 -5.256 -18.727 -5.256 -5.256 1.00 1.00 2.00 2.00 0.67 1.00 0.67 2.00 1.00 1.33 2.00 2.00 0.67 2.00 1.00 0.67 1.00 1.00 1.00 1.33 0.67 2.00 0.67 2.00 0.67 2.00 0.67 0.67 6 10 17 14 14 27 15 23 8 3 3 2 21 20 12 19 28 7 26 5 18 5 20 4 25 9 19 15 N N C C C H C C N S S S C C N C H N H S C S C S C N C C -14.369 1.00 71 A 10.73 6.33 4.35 3.52 3.35 2.87 2.80 2.66 2.37 2.23 2.17 2.05 2.01 1.98 1.84 1.75 1.72 1.63 1.54 1.50 1.40 1.40 1.39 1.31 1.31 1.24 1.19 1.15 1.08 1.01 1 1 2 1 2 1 1 2 2 1 3 2 3 1 1 1 1 1 1 1 2 1 1 3 1 1 3 2 1 1 P:x P:z S P:x S S P:x S P:x P:x S S S P:y P:z S P:z S P:x P:y P:z P:y P:z S P:x P:z S S P:y S -7.106 -7.106 -13.850 -5.256 -13.850 -6.615 -7.106 -13.850 -6.984 -5.256 -17.248 -13.850 -17.248 -5.256 -5.256 -6.615 -5.256 -6.615 -5.256 -5.256 -6.984 -7.106 -7.106 -17.248 -7.106 -5.256 -17.248 -18.727 -5.256 -6.615 1.00 1.00 2.00 0.67 2.00 1.00 1.00 2.00 1.33 0.67 2.00 2.00 2.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.33 1.00 1.00 2.00 1.00 0.67 2.00 2.00 0.67 1.00 10 6 23 21 20 28 12 17 5 20 5 14 4 25 14 27 15 29 24 21 3 12 8 3 11 25 2 13 19 26 N N C C C H N C S C S C S C C H C H C C S N N S N C S N C H -13.524 1.00 72 A 5.96 5.37 5.30 4.12 3.55 3.39 3.17 3.14 2.96 2.38 1.93 1.92 1.90 1.86 1.78 1.77 1.75 1.54 1.52 1.50 1.50 1.46 1.44 1.43 1.38 1.31 1.31 1.27 1.23 1.22 1.22 1.17 1.13 1.01 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 3 3 1 2 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 P:z S S P:y P:y P:z P:x P:y P:y P:y S P:x S P:z P:x S S P:y P:z P:y P:y P:x P:x P:z P:x P:y P:x P:y S S P:x P:x P:x P:x -7.106 -6.615 -6.615 -7.106 -7.106 -7.106 -7.106 -7.106 -7.106 -5.256 -17.248 -7.106 -17.248 -7.106 -7.106 -17.248 -17.248 -5.256 -6.984 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -7.106 -5.256 -18.727 -18.727 -5.256 -6.984 -7.106 -5.256 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 2.00 1.00 1.00 2.00 2.00 0.67 1.33 0.67 0.67 0.67 1.33 0.67 0.67 0.67 1.00 0.67 2.00 2.00 0.67 1.33 1.00 0.67 6 26 29 10 13 10 10 9 6 20 2 6 4 8 9 3 5 25 2 24 14 14 5 17 20 18 12 19 13 9 23 4 11 19 N H H N N N N N N C S N S N N S S C S C C C S C C C N C N N C S N C -13.297 1.00 73 A 7.06 7.03 6.88 6.12 4.71 4.34 3.90 3.79 3.59 2.74 2.14 1.62 1.53 1.34 1.33 1.31 1.30 1.28 1.27 1.25 1.20 1.13 1.04 1.02 1 1 1 1 1 1 3 3 1 1 1 2 1 1 1 1 1 2 1 1 1 1 3 3 P:z S S P:y P:z P:y S S P:x P:x P:y P:x P:y P:x P:y P:x P:z P:z P:y P:x P:y P:y S S -7.106 -6.615 -6.615 -7.106 -7.106 -7.106 -17.248 -17.248 -7.106 -7.106 -5.256 -6.984 -5.256 -7.106 -5.256 -5.256 -7.106 -6.984 -7.106 -5.256 -5.256 -7.106 -17.248 -17.248 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.33 0.67 1.00 0.67 0.67 1.00 1.33 1.00 0.67 0.67 1.00 2.00 2.00 6 29 26 10 10 6 4 2 10 6 20 5 25 11 19 14 7 3 13 20 14 9 5 3 N H H N N N S S N N C S C N C C N S N C C N S S -12.937 1.00 74 A 7.60 7.44 4.09 3.86 3.62 3.39 3.19 3.13 3.00 2.96 2.79 2.77 2.72 2.57 2.39 2.26 2.03 2.01 1.93 1.53 1.48 1.46 1.40 1.29 1.20 1.18 1.16 1.15 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 P:y P:y S S S S P:z P:x P:y P:x S P:y S S S P:z P:y P:z P:y S S P:y P:y P:x S P:y P:x S P:x -7.106 -7.106 -6.615 -6.615 -6.615 -6.615 -7.106 -7.106 -7.106 -5.256 -6.615 -7.106 -6.615 -17.248 -17.248 -5.256 -5.256 -5.256 -5.256 -6.615 -6.615 -7.106 -7.106 -5.256 -18.727 -5.256 -5.256 -18.727 -5.256 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 2.00 0.67 6 10 26 29 27 28 10 6 13 25 34 9 39 2 4 19 24 17 18 33 38 12 8 23 9 25 21 13 19 N N H H H H N N N C H N H S S C C C C H H N N C N C C N C -12.899 1.00 75 A 5.57 5.38 3.74 3.73 3.68 3.29 3.06 2.70 2.58 2.54 2.52 2.52 2.28 2.28 2.24 2.20 2.19 2.13 2.12 1.86 1.82 1.82 1.67 1.62 1.62 1.55 1.46 1.31 1.27 1.25 1.18 1.17 1.16 1.14 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 3 1 1 1 3 P:y P:y S P:x S S S P:y P:z P:x P:x P:z P:z S P:x P:y P:y P:y S S S P:y P:y P:x P:x P:y P:x S S P:y S P:z P:x P:z S -7.106 -7.106 -6.615 -5.256 -6.615 -6.615 -6.615 -5.256 -5.256 -5.256 -7.106 -5.256 -7.106 -6.615 -7.106 -7.106 -5.256 -5.256 -6.615 -18.727 -18.727 -5.256 -7.106 -5.256 -5.256 -6.984 -6.984 -6.615 -6.615 -6.984 -17.248 -5.256 -7.106 -7.106 -17.248 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 2.00 2.00 0.67 1.00 0.67 0.67 1.33 1.33 1.00 1.00 1.33 2.00 0.67 1.00 1.00 2.00 10 6 39 25 34 28 27 25 19 23 9 17 10 29 6 13 24 19 26 13 9 18 9 18 19 5 5 38 33 3 4 24 13 13 2 N N H C H H H C C C N C N H N N C C H N N C N C C S S H H S S C N N S -12.493 1.00 76 A 5.27 4.88 4.08 3.85 3.78 3.55 3.47 3.18 3.17 3.11 3.05 2.98 2.63 2.40 2.26 1.88 1.77 1.77 1.72 1.69 1.47 1.22 1.22 1.17 1.10 1.04 1.02 1.01 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 P:y P:y P:z S S S S P:z P:y S S P:y D:yz P:x P:z S P:x S S S P:z P:z D:xz P:z P:x P:z D:xy S -7.106 -7.106 -7.106 -18.727 -18.727 -13.850 -13.850 -7.106 -5.256 -6.615 -6.615 -5.256 -7.005 -7.106 -5.256 -6.615 -5.256 -6.615 -18.727 -18.727 -5.256 -7.106 -7.005 -6.984 -5.256 -5.256 -7.005 -6.615 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 2.00 2.00 0.67 1.00 1.00 1.33 0.67 0.67 1.00 1.00 12 8 12 8 12 15 21 8 22 31 36 16 1 8 22 33 16 38 7 11 18 9 1 3 24 15 1 32 N N N N N C C N C H H C Mn N C H C H N N C N Mn S C C Mn H -12.203 1.00 77 A 5.30 5.21 4.09 3.77 3.66 3.59 3.38 2.97 2.90 2.84 2.77 2.71 2.45 2.44 2.18 2.06 1.98 1.93 1.85 1.62 1.55 1.48 1.32 1.30 1.25 1.16 1.07 1.07 1.06 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 S S P:y P:y S S P:z S S S S P:z P:y P:z P:x P:y P:z P:x P:z P:x P:z P:x P:y S S P:z P:y S S -6.615 -6.615 -5.256 -5.256 -13.850 -13.850 -7.106 -18.727 -18.727 -6.615 -6.615 -5.256 -7.106 -5.256 -7.106 -7.106 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -7.106 -18.727 -18.727 -5.256 -7.106 -6.615 -6.615 1.00 1.00 0.67 0.67 2.00 2.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 2.00 2.00 0.67 1.00 1.00 1.00 38 33 22 16 21 15 12 12 8 36 31 18 12 22 8 8 9 13 8 16 24 24 6 11 7 16 10 37 32 H H C C C C N N N H H C N C N N N N N C C C N N N C N H H -11.908 1.00 78 A 5.30 5.07 4.47 4.32 3.97 3.71 3.55 3.31 3.17 2.93 2.85 2.81 2.66 2.64 2.61 2.49 2.26 2.18 2.15 1.61 1.56 1.34 1.29 1.16 1.11 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x S P:z S P:y P:x P:x P:z P:z S P:y P:x P:y S S S P:x P:z P:z P:x P:z P:y P:z P:x P:z -7.106 -7.106 -7.106 -6.615 -5.256 -6.615 -7.106 -5.256 -7.106 -5.256 -7.106 -6.615 -7.106 -7.106 -7.106 -6.615 -6.615 -6.615 -5.256 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -7.106 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 8 6 10 27 19 28 7 25 12 14 6 34 10 11 11 39 38 33 20 7 18 7 12 20 24 14 9 N N N H C H N C N C N H N N N H H H C N C N N C C C N -11.881 1.00 79 A 5.90 5.05 5.02 4.13 4.04 3.83 3.77 3.48 3.28 3.28 3.10 2.93 2.92 2.91 2.90 2.81 2.64 1.88 1.38 1.29 1.21 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 P:z P:x P:x S P:y P:y P:y S P:x S P:z P:y S P:z P:x P:x P:z P:z P:y P:z P:x P:y P:x -7.106 -7.106 -7.106 -6.615 -7.106 -7.106 -7.106 -6.615 -5.256 -6.615 -5.256 -7.106 -6.615 -5.256 -5.256 -7.106 -7.106 -7.106 -5.256 -7.106 -5.256 -5.256 -7.106 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 8 10 12 28 6 7 11 27 25 39 19 10 34 14 20 11 6 12 20 7 14 15 7 N N N H N N N H C H C N H C C N N N C N C C N -11.407 1.00 80 A 6.61 5.28 4.52 3.85 3.46 3.34 2.84 2.73 2.56 2.47 2.34 2.32 2.19 1.97 1.87 1.71 1.63 1.48 1.45 1.41 1.41 1.40 1.30 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 3 2 1 1 3 2 1 1 1 S S P:z P:z P:z P:y P:x P:x P:y P:z P:x P:y P:x P:x P:y P:z P:y P:z P:x S S S S S S S P:y P:z -6.615 -6.615 -5.256 -5.256 -7.106 -7.106 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -7.106 -5.256 -7.106 -17.248 -18.727 -6.615 -6.615 -17.248 -18.727 -6.615 -5.256 -5.256 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 0.67 0.67 33 38 18 16 9 12 8 22 8 7 24 15 21 13 21 15 6 24 11 3 7 30 27 5 11 28 17 17 H H C C N N N C N N C C C N C C N C N S N H H S N H C C -11.329 1.00 81 A 5.46 4.37 4.31 3.28 3.27 3.22 2.66 2.60 2.58 2.39 2.38 2.33 2.30 2.00 1.92 1.84 1.78 1.73 1.71 1.67 1.63 1.57 1.53 1.43 1.38 1.34 1.33 1.32 1.10 1.06 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 3 1 3 1 S P:y S P:x P:x P:z P:x P:z P:x P:z P:z P:y S P:x P:z S S P:z P:x S P:z S P:z S P:y S P:y P:y P:y S P:z S P:z -6.615 -7.106 -6.615 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -7.106 -18.727 -7.106 -5.256 -18.727 -6.615 -7.106 -7.106 -18.727 -5.256 -6.615 -7.106 -18.727 -7.106 -6.615 -7.106 -5.256 -5.256 -17.248 -7.106 -17.248 -5.256 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 2.00 0.67 38 12 33 8 22 18 21 16 24 9 7 8 11 13 15 7 36 12 11 12 24 31 11 8 6 28 10 21 15 4 13 5 17 H N H N C C C C C N N N N N C N H N N N C H N N N H N C C S N S C -11.141 1.00 82 A 5.25 4.73 4.66 4.63 4.56 4.55 4.39 3.66 2.89 2.78 2.77 2.66 2.58 2.57 2.41 2.41 2.26 2.12 2.04 2.03 1.90 1.88 1.85 1.67 1.65 1.52 1.51 1.49 1.40 1.35 1.26 1.21 1.20 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 P:z P:z P:x P:z P:x P:x P:x P:z P:z P:y P:y P:y P:x P:y P:y P:y P:y P:x P:y S P:y P:z S P:y S P:x S P:x P:y P:z P:x P:y P:y P:y -7.106 -7.106 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -5.256 -7.106 -5.256 -6.615 -7.106 -7.106 -6.615 -7.106 -6.615 -5.256 -6.615 -5.256 -6.984 -5.256 -7.106 -7.106 -6.984 -7.106 1.00 1.00 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 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.33 0.67 1.00 1.00 1.33 1.00 12 13 15 21 17 8 9 23 22 23 17 8 16 21 15 9 16 7 22 35 13 11 32 12 37 18 30 23 3 24 12 7 5 11 N N C C C N N C C C C N C C C N C N C H N N H N H C H C S C N N S N -11.026 1.00 83 A 5.61 5.36 5.11 4.37 4.34 4.30 4.04 3.63 3.55 3.50 3.05 2.81 2.79 2.77 2.52 2.33 2.27 2.05 1.93 1.91 1.89 1.72 1.67 1.62 1.53 1.52 1.51 1.44 1.35 1.32 1.28 1.25 1.18 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 P:x P:x P:y P:x P:z P:z P:x P:z P:z P:y P:x S P:z P:y P:y S S P:z P:x S P:x P:y P:y P:y P:y P:y P:x P:y P:z P:x P:x P:z P:y P:x -5.256 -5.256 -7.106 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -7.106 -6.615 -7.106 -5.256 -5.256 -6.615 -6.615 -5.256 -7.106 -6.615 -5.256 -5.256 -7.106 -7.106 -5.256 -7.106 -7.106 -5.256 -7.106 -6.984 -5.256 -6.984 -7.106 -5.256 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 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 1.33 0.67 1.33 1.00 0.67 15 16 8 8 22 12 17 21 23 12 7 32 11 15 21 37 35 20 9 30 21 17 9 7 23 11 12 16 13 3 22 5 13 14 C C N N C N C C C N N H N C C H H C N H C C N N C N N C N S C S N C -10.435 1.00 84 A 6.01 4.21 4.15 4.10 3.40 3.39 3.17 2.94 2.82 2.60 2.55 2.48 2.44 2.44 2.35 2.35 2.24 2.13 2.06 1.95 1.92 1.84 1.75 1.73 1.65 1.55 1.37 1.32 1.31 1.21 1.21 1.04 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 P:y P:z P:x P:y P:y P:x P:x P:y P:z P:x P:x P:x S P:x P:z P:y P:x P:z P:y D:xz P:z P:y P:x P:z P:z P:z P:x P:z P:y P:z P:z P:z -7.106 -7.106 -5.256 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -6.984 -7.106 -7.106 -6.615 -6.984 -5.256 -5.256 -7.106 -5.256 -7.106 -7.005 -7.106 -5.256 -5.256 -6.984 -7.106 -5.256 -5.256 -6.984 -5.256 -5.256 -7.106 -5.256 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.33 1.00 1.00 1.00 1.33 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.33 1.00 0.67 0.67 1.33 0.67 0.67 1.00 0.67 9 13 18 13 7 9 14 14 24 2 7 8 34 3 19 17 6 23 11 1 11 19 20 4 12 20 17 5 25 25 10 17 N N C N N N C C C S N N H S C C N C N Mn N C C S N C C S C C N C -10.276 1.00 85 A 12.46 11.10 5.59 5.48 5.20 3.30 2.46 2.18 2.11 1.80 1.78 1.65 1.54 1.43 1.40 1.38 1.38 1.27 1.17 1.16 1.16 1.10 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 2 2 1 S P:x P:x P:x P:x P:z P:x S P:y P:z P:x P:x P:z P:y P:x P:y S P:x S P:z P:x P:x -6.615 -5.256 -7.106 -5.256 -6.984 -5.256 -5.256 -6.615 -6.984 -5.256 -5.256 -7.106 -7.106 -6.984 4.785 -5.256 -6.615 -7.106 -13.850 -6.984 4.785 -5.256 1.00 0.67 1.00 0.67 1.33 0.67 0.67 1.00 1.33 0.67 0.67 1.00 1.00 1.33 0.00 0.67 1.00 1.00 2.00 1.33 0.00 0.67 39 25 13 23 5 20 21 34 4 19 22 10 11 5 23 24 36 11 20 5 24 16 H C N C S C C H S C C N N S C C H N C S C C -10.237 1.00 86 A 11.93 9.39 7.53 3.80 3.22 3.10 3.07 2.07 2.02 2.00 1.43 1.38 1.30 1.30 1.28 1.24 1.21 1.20 1.20 1.14 1.14 1.11 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 S P:z P:z S P:x P:z P:z P:x P:z P:x P:z P:x P:z P:y P:z P:x S S P:z P:z P:z P:z -6.615 -5.256 -6.984 -6.615 -6.984 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 4.785 -5.256 4.785 -5.256 -6.615 -6.615 -5.256 -7.106 -7.106 -5.256 1.00 0.67 1.33 1.00 1.33 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.00 0.67 0.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 34 19 3 39 5 17 9 17 15 25 14 9 17 23 19 16 32 31 16 13 8 25 H C S H S C N C C C C N C C C C H H C N N C -10.128 1.00 87 A 7.60 5.93 4.45 3.68 3.64 2.95 2.75 2.69 2.40 2.33 2.31 2.27 1.94 1.89 1.74 1.68 1.68 1.62 1.61 1.61 1.52 1.30 1.23 1.23 1.21 1.20 1.17 1.05 1.01 1 1 2 3 1 2 1 1 2 1 1 3 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 2 P:y P:y P:y S S P:y S P:z P:z P:z P:z S S P:z S P:z P:z P:x S S P:x P:y P:z S S P:x P:z P:x S -5.256 -5.256 -6.984 -17.248 -6.615 -6.984 -6.615 -5.256 -6.984 -5.256 -7.106 -17.248 -6.615 -5.256 -6.615 -6.984 -7.106 -7.106 -18.727 -13.850 -6.984 -5.256 -5.256 -6.615 -6.615 -5.256 -6.984 -5.256 -18.727 0.67 0.67 1.33 2.00 1.00 1.33 1.00 0.67 1.33 0.67 1.00 2.00 1.00 0.67 1.00 1.33 1.00 1.00 2.00 2.00 1.33 0.67 0.67 1.00 1.00 0.67 1.33 0.67 2.00 22 16 2 2 31 4 36 14 2 21 9 4 33 15 37 4 7 13 7 14 2 14 18 34 38 16 3 20 11 C C S S H S H C S C N S H C H S N N N C S C C H H C S C N -10.115 1.00 88 A 4.31 4.17 3.99 3.42 3.35 2.96 2.57 2.30 2.21 2.12 2.03 1.94 1.83 1.81 1.74 1.74 1.66 1.58 1.54 1.49 1.46 1.43 1.42 1.42 1.33 1.31 1.25 1.20 1.17 1.16 1.13 1.12 1.11 1.09 1.07 1.05 1.04 1.04 1.02 1 1 2 3 2 2 1 1 1 2 1 1 2 3 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 P:x P:z P:y S P:z P:x S S P:z P:z S S P:z S P:z S P:y S S S P:z P:z P:y P:z P:y P:z P:y P:x P:x P:y S P:y P:x P:x P:x P:y S P:y S -5.256 -5.256 -6.984 -17.248 -6.984 -6.984 -6.615 -6.615 -5.256 -6.984 -6.615 -6.615 -6.984 -17.248 -7.106 -6.615 -6.984 -13.850 -6.615 -18.727 -7.106 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -6.615 -5.256 -6.984 -7.106 -6.984 -5.256 -6.615 -7.106 -5.116 0.67 0.67 1.33 2.00 1.33 1.33 1.00 1.00 0.67 1.33 1.00 1.00 1.33 2.00 1.00 1.00 1.33 2.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.33 1.00 1.33 0.67 1.00 1.00 2.00 16 22 4 4 4 5 38 39 20 3 36 30 2 2 13 34 2 20 33 11 11 7 23 9 14 14 21 20 11 15 35 20 2 13 4 22 29 10 1 C C S S S S H H C S H H S S N H S C H N N N C N C C C C N C H C S N S C H N Mn -9.999 1.00 89 A 7.10 5.19 4.17 3.64 3.54 3.39 3.20 3.13 3.07 3.05 3.00 2.95 2.90 2.78 2.74 2.55 2.51 2.49 2.41 2.35 1.93 1.79 1.74 1.72 1.68 1.59 1.54 1.44 1.36 1.23 1.21 1.20 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 P:x P:z P:x P:x P:x P:y P:z P:y P:x P:x P:y P:z P:z P:y P:z P:z P:y P:z P:x P:y P:y P:y P:x P:y P:z P:x P:y P:x P:x P:y P:x P:z P:x P:y P:y -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -6.984 -5.256 -7.106 -7.106 -5.256 -6.984 -5.256 -5.256 -5.256 -7.106 -5.256 -7.106 -7.106 -6.984 -7.106 -7.106 -5.256 -6.984 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -7.106 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 0.67 1.00 1.00 0.67 1.33 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.33 1.00 1.00 0.67 1.33 0.67 0.67 0.67 1.00 1.00 0.67 1.00 9 13 7 19 17 18 23 17 14 3 3 25 11 9 20 5 23 24 18 13 24 11 6 5 10 8 14 5 20 19 16 12 13 25 7 N N N C C C C C C S S C N N C S C C C N C N N S N N C S C C C N N C N -9.828 1.00 90 A 11.18 7.59 7.19 6.66 6.32 5.33 4.29 4.12 3.70 2.68 2.19 2.19 2.18 1.97 1.88 1.84 1.67 1.38 1.14 1.11 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 S P:z S P:y P:z P:y P:z P:x P:z S P:x P:x P:y P:y S P:x P:y P:z P:z P:y P:z P:x -6.615 -5.256 -6.615 -5.256 -5.256 -5.256 -7.106 -5.256 -7.106 -6.615 -7.106 -5.256 -7.106 -5.256 -6.615 -5.256 -7.106 -5.256 -7.106 -6.984 -6.984 -7.106 1.00 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 1.00 0.67 1.00 0.67 1.00 1.33 1.33 1.00 37 22 35 22 20 16 11 22 10 32 7 20 10 20 30 14 11 21 12 2 4 6 H C H C C C N C N H N C N C H C N C N S S N -9.823 1.00 91 A 10.84 8.83 8.67 7.52 5.82 5.68 4.56 4.44 4.02 3.16 2.63 1.72 1.44 1.30 1.25 1.22 1.14 1.12 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S P:x P:y S P:x P:z P:x P:x P:y S S P:y P:x P:y P:y P:x P:x P:x P:z P:z -6.615 -5.256 -5.256 -6.615 -5.256 -5.256 -7.106 -7.106 -5.256 -6.615 -6.615 -7.106 -7.106 -7.106 -7.106 -6.984 -7.106 -5.256 -7.106 -7.106 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 0.67 1.00 1.00 30 16 16 32 14 22 7 6 14 35 37 7 9 11 6 2 8 20 13 10 H C C H C C N N C H H N N N N S N C N N -9.576 1.00 92 A 9.43 5.66 5.00 3.68 3.10 2.68 2.56 2.45 2.45 2.23 1.88 1.77 1.72 1.70 1.57 1.51 1.48 1.43 1.42 1.28 1.25 1.22 1.20 1.06 1.04 1.03 1.03 1.02 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 1 3 P:z P:z P:z S P:z P:y P:z P:z P:z S P:x P:z P:x P:y P:x P:x P:z P:y S P:y P:x S P:z P:x P:y P:y P:x S -5.256 -5.256 -6.984 -6.615 -7.106 -5.256 4.785 -5.256 -5.256 -6.615 -7.106 -6.984 -5.256 -5.256 -6.984 -6.984 -5.256 -5.256 -13.850 -5.256 -5.256 -18.727 4.785 -5.256 -5.256 -6.984 -5.256 -17.248 0.67 0.67 1.33 1.00 1.00 0.67 0.00 0.67 0.67 1.00 1.00 1.33 0.67 0.67 1.33 1.33 0.67 0.67 2.00 0.67 0.67 2.00 0.00 0.67 0.67 1.33 0.67 2.00 16 15 3 30 9 19 15 22 17 32 13 2 21 22 5 4 21 25 17 15 19 9 17 18 16 3 23 3 C C S H N C C C C H N S C C S S C C C C C N C C C S C S -9.562 1.00 93 A 17.26 16.75 7.90 5.36 4.38 4.04 2.80 2.00 1.99 1.99 1.80 1.75 1.61 1.56 1.46 1.10 1.08 1 1 1 1 2 2 1 1 3 2 2 1 1 1 1 1 1 P:x S S S P:y P:z P:y P:y S P:x S P:x P:z P:z P:y P:x P:x -5.256 -6.615 -6.615 -6.615 -6.984 -6.984 -5.256 -7.106 -17.248 4.785 -13.850 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 0.67 1.00 1.00 1.00 1.33 1.33 0.67 1.00 2.00 0.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 22 36 35 37 5 5 22 12 5 21 23 21 25 22 25 24 23 C H H H S S C N S C C C C C C C C -9.547 1.00 94 A 17.05 10.88 5.75 4.74 4.53 3.08 2.81 2.51 2.23 1.81 1.68 1.47 1.37 1.26 1.20 1.19 1.11 1.07 1.06 1.06 1.02 1 1 1 1 1 1 2 1 1 2 1 2 2 1 3 1 1 1 2 1 1 S P:z S P:x P:y S P:y P:y P:y P:x P:z P:x P:z S S P:x P:z P:y P:z P:y P:z -6.615 -5.256 -6.615 -5.256 -7.106 -6.615 -6.984 -5.256 -5.256 -6.984 -5.256 -6.984 -6.984 -6.615 -17.248 -7.106 -5.256 -7.106 -6.984 -7.106 -7.106 1.00 0.67 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.33 0.67 1.33 1.33 1.00 2.00 1.00 0.67 1.00 1.33 1.00 1.00 31 16 32 16 8 30 3 22 16 3 22 4 2 36 3 13 21 12 3 9 12 H C H C N H S C C S C S S H S N C N S N N -9.190 1.00 95 A 5.64 4.68 4.35 4.05 3.98 3.16 3.01 2.66 2.34 2.31 2.31 2.24 2.05 2.03 1.93 1.84 1.79 1.78 1.53 1.52 1.46 1.37 1.35 1.15 1.14 1.10 1.08 1.07 1.06 1.02 1.01 1.01 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 3 1 1 2 1 1 3 2 1 1 2 2 2 2 S P:y S P:z P:y P:z P:y P:y P:x P:x P:y P:y P:y P:z S P:x P:y P:z S P:z S P:x P:x D:yz S P:z P:z P:x P:y S P:x P:y -6.615 -6.984 -6.615 -5.256 -6.984 -6.984 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -7.106 -6.984 -6.615 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-5.256 1.33 1.00 1.00 1.33 0.67 0.67 0.67 1.33 0.67 1.33 1.00 1.33 1.00 0.67 1.00 0.67 0.67 2.00 1.00 1.00 0.67 2.00 1.00 0.67 1.00 1.00 2.00 0.67 1.00 2.00 0.67 0.67 5 38 33 5 25 22 24 3 19 3 13 3 36 18 1 16 18 5 31 9 24 3 37 25 32 9 13 19 13 9 17 16 S H H S C C C S C S N S H C Mn C C S H N C S H C H N N C N N C C -8.832 1.00 97 A 7.79 6.27 5.75 3.49 3.43 3.26 3.12 2.95 2.67 2.67 2.35 2.11 2.01 1.97 1.90 1.86 1.46 1.44 1.39 1.37 1.35 1.30 1.13 1.08 1.06 1.05 1.03 1.03 1.00 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 1 2 1 2 P:y P:z P:y P:z P:x P:z S P:y S P:y P:x P:y D:xy S P:y S P:y P:y P:x P:z P:y P:y P:z P:y P:z P:x S P:z S -7.106 -6.984 -7.106 -7.106 -6.984 -6.984 -6.615 -5.256 -6.615 -5.256 -5.256 -5.256 -7.005 -18.727 -7.106 -18.727 -5.256 -6.984 -6.984 -7.106 -6.984 -7.106 -5.256 -5.256 -7.106 -7.106 -18.727 -5.256 -18.727 1.00 1.33 1.00 1.00 1.33 1.33 1.00 0.67 1.00 0.67 0.67 0.67 1.00 2.00 1.00 2.00 0.67 1.33 1.33 1.00 1.33 1.00 0.67 0.67 1.00 1.00 2.00 0.67 2.00 8 2 12 12 4 4 36 22 31 14 16 20 1 12 7 8 16 4 3 8 2 11 22 21 11 6 11 21 7 N S N N S S H C H C C C Mn N N N C S S N S N C C N N N C N -8.577 1.00 98 A 8.27 6.48 6.15 5.98 4.36 4.28 4.21 3.31 3.08 2.40 2.24 2.21 1.98 1.95 1.78 1.75 1.57 1.57 1.53 1.47 1.47 1.21 1.05 2 2 2 1 2 1 1 1 1 2 1 1 1 1 2 3 2 1 1 3 1 1 1 P:x P:y P:z P:y P:y P:y P:x P:x D:yz P:x P:z P:x D:xz D:xy P:y S P:y P:z P:x S P:z P:z P:x -6.984 -6.984 -6.984 -7.106 -6.984 -7.106 -7.106 -7.106 -7.005 -6.984 -7.106 -7.106 -7.005 -7.005 -6.984 -17.248 -6.984 -7.106 -5.256 -17.248 -7.106 -5.256 -7.106 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 2.00 1.33 1.00 0.67 2.00 1.00 0.67 1.00 3 5 5 13 3 9 13 9 1 5 12 8 1 1 2 5 4 9 25 3 10 20 6 S S S N S N N N Mn S N N Mn Mn S S S N C S N C N -8.461 1.00 99 A 10.25 6.59 5.57 5.46 4.33 4.31 4.22 3.61 3.29 2.98 2.10 2.10 2.08 2.05 1.71 1.47 1.44 1.39 1.35 1.25 1.15 1.13 1.07 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 P:y P:y P:y P:x D:xy P:y P:y P:x P:x P:x P:y P:x P:z D:z2 D:xz P:y P:z P:y S P:x P:x D:yz S -6.984 -6.984 -7.106 -7.106 -7.005 -7.106 -7.106 -7.106 -7.106 -7.106 -7.106 -5.256 -7.106 -7.005 -7.005 -5.256 -7.106 -7.106 -6.615 -5.256 -6.984 -7.005 -17.248 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.00 2.00 3 5 9 6 1 8 13 9 8 13 6 14 9 1 1 14 10 12 32 16 3 1 3 S S N N Mn N N N N N N C N Mn Mn C N N H C S Mn S -8.364 1.00 100 A 10.67 9.17 8.34 4.72 3.27 3.01 2.92 2.87 2.68 2.66 2.49 2.40 2.38 2.17 2.17 2.10 2.10 1.99 1.80 1.56 1.20 1.17 1.14 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 P:z P:z P:y P:y P:y P:z P:z S P:z P:x P:z P:y P:x P:y S P:x P:y P:x P:z D:z2 P:y P:x P:x -7.106 -7.106 -7.106 -7.106 -6.984 -6.984 -5.256 -6.615 -5.256 -5.256 -5.256 -6.984 -7.106 -7.106 -6.615 -7.106 -5.256 -7.106 -5.256 -7.005 -7.106 -6.984 -5.256 1.00 1.00 1.00 1.00 1.33 1.33 0.67 1.00 0.67 0.67 0.67 1.33 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.33 0.67 10 12 12 10 5 4 20 37 21 20 22 3 12 8 35 6 20 8 25 1 13 2 21 N N N N S S C H C C C S N N H N C N C Mn N S C -8.340 1.00 101 A 12.69 7.22 4.36 4.10 3.84 3.83 3.08 2.77 2.52 2.50 2.46 2.40 2.33 2.16 2.12 1.59 1.56 1.55 1.42 1.40 1.29 1.28 1.14 1.01 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 P:x P:x P:y P:z P:x D:xy P:y P:y P:y P:x P:y P:x P:x S P:y S P:y P:z P:y D:yz P:y P:x P:z P:y -7.106 -7.106 -6.984 -7.106 -5.256 -7.005 -7.106 -6.984 -7.106 -7.106 -5.256 -6.984 -7.106 -6.615 -5.256 -6.615 -7.106 -5.256 -6.984 -7.005 -6.984 -5.256 -6.984 -5.256 1.00 1.00 1.33 1.00 0.67 1.00 1.00 1.33 1.00 1.00 0.67 1.33 1.00 1.00 0.67 1.00 1.00 0.67 1.33 1.00 1.33 0.67 1.33 0.67 8 6 5 12 14 1 6 2 13 9 16 3 13 30 15 32 8 20 3 1 4 15 5 22 N N S N C Mn N S N N C S N H C H N C S Mn S C S C -7.594 1.00 102 A 12.41 11.42 7.90 6.33 6.12 5.23 4.93 3.68 3.45 3.22 2.92 2.87 2.68 2.63 2.59 2.17 2.16 1.90 1.49 1.48 1.29 1.12 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 P:x P:z P:y D:yz P:y P:x P:z P:x P:y P:z D:xz D:x2-y2 P:y P:x P:y P:x P:x P:y P:z D:xy P:x P:x -6.984 -6.984 -6.984 -7.005 -6.984 -7.106 -7.106 -5.256 -7.106 -5.256 -7.005 -7.005 -7.106 -6.984 -5.256 -6.984 -6.984 -5.256 -7.106 -7.005 -7.106 -7.106 1.33 1.33 1.33 1.00 1.33 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.33 0.67 1.33 1.33 0.67 1.00 1.00 1.00 1.00 3 5 3 1 5 9 13 19 9 25 1 1 13 5 19 2 4 25 10 1 6 13 S S S Mn S N N C N C Mn Mn N S C S S C N Mn N N -7.104 1.00 103 A 10.08 9.96 9.91 7.30 5.98 5.59 4.63 4.30 3.92 3.49 2.81 2.28 2.10 2.09 1.84 1.84 1.73 1.65 1.30 1.21 1.20 1.02 1.01 2 2 2 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 P:x P:z P:x P:y P:z P:y P:y P:y P:x P:x D:xy P:x P:z P:y D:x2-y2 P:x P:x P:z P:y P:y D:z2 P:y P:y -6.984 -6.984 -6.984 -6.984 -7.106 -6.984 -7.106 -6.984 -7.106 -6.984 -7.005 -7.106 -5.256 -7.106 -7.005 -6.984 -5.256 -7.106 -5.256 -7.106 -7.005 -5.256 -7.106 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.33 1.00 1.00 0.67 1.00 1.00 1.33 0.67 1.00 0.67 1.00 1.00 0.67 1.00 3 5 4 5 13 3 9 4 9 2 1 13 25 13 1 5 19 11 25 12 1 19 7 S S S S N S N S N S Mn N C N Mn S C N C N Mn C N -7.092 1.00 104 A 16.51 6.65 5.58 4.80 4.75 3.91 3.89 3.33 3.21 2.98 2.95 2.90 2.72 2.34 2.02 1.87 1.78 1.67 1.50 1.49 1.15 1.10 1.06 1.02 1.01 2 2 2 1 1 2 1 2 1 1 1 2 1 2 2 2 1 3 1 1 1 2 3 1 1 P:z P:z P:y D:yz D:xz P:y P:x P:y P:y P:z D:x2-y2 P:x P:y S P:x S P:y P:x P:z P:z P:x P:z P:z P:x P:y -6.984 -6.984 -6.984 -7.005 -7.005 -6.984 -7.106 -6.984 -7.106 -7.106 -7.005 -6.984 -7.106 -18.727 -6.984 -18.727 -7.106 -0.794 -7.106 -7.106 -7.106 -6.984 -0.794 -7.106 -7.106 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.00 2.00 1.33 2.00 1.00 0.00 1.00 1.00 1.00 1.33 0.00 1.00 1.00 2 4 2 1 1 3 9 4 11 7 1 4 7 7 3 11 13 1 8 11 11 5 1 6 8 S S S Mn Mn S N S N N Mn S N N S N N Mn N N N S Mn N N -6.764 1.00 105 A 7.13 6.41 4.79 4.68 4.63 4.54 4.05 3.97 3.20 3.14 3.00 2.85 2.76 2.67 2.36 2.16 2.03 1.88 1.79 1.78 1.74 1.64 1.56 1.32 1.31 1.30 1.20 1.13 1.10 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:z P:x P:x P:z P:y P:y P:y P:z P:x P:z P:y P:x P:y P:y P:x P:z P:z P:y P:y P:y P:z P:x P:x P:y P:x P:y P:x -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -6.984 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -6.984 -5.256 -7.106 -7.106 -5.256 -7.106 -7.106 -5.256 -7.106 -5.256 -6.984 -7.106 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.33 0.67 1.00 0.67 0.67 0.67 1.00 1.33 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.33 1.00 17 19 23 6 18 25 17 19 18 10 4 24 7 15 25 23 7 2 21 6 11 24 12 11 23 10 25 4 8 C C C N C C C C C N S C N C C C N S C N N C N N C N C S N -6.679 1.00 106 A 7.91 7.76 7.37 6.69 4.17 4.04 3.38 3.03 2.98 2.87 2.45 2.42 2.32 2.29 2.21 1.88 1.74 1.67 1.51 1.41 1.38 1.36 1.27 1.27 1.21 1.21 1.20 1.18 1.11 2 1 2 2 1 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:y D:z2 P:y P:z P:z P:y P:x P:y P:y P:x P:z P:z P:x P:x P:y P:y D:x2-y2 P:y P:z P:z D:xz P:y P:y P:y P:z -6.984 -5.256 -6.984 -6.984 -5.256 -7.005 -6.984 -5.256 -7.106 -5.256 -6.984 -6.984 -7.106 -6.984 -5.256 -7.106 -6.984 -5.256 -7.106 -7.106 -7.005 -5.256 -7.106 -7.106 -7.005 -5.256 -7.106 -7.106 -7.106 1.33 0.67 1.33 1.33 0.67 1.00 1.33 0.67 1.00 0.67 1.33 1.33 1.00 1.33 0.67 1.00 1.33 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2 24 5 4 24 1 4 23 11 23 2 5 13 5 25 10 3 24 9 12 1 25 8 7 1 21 10 7 13 S C S S C Mn S C N C S S N S C N S C N N Mn C N N Mn C N N N -6.648 1.00 107 A 8.54 6.49 5.57 4.54 4.38 3.98 3.82 3.41 3.31 3.17 2.85 2.72 2.60 2.51 2.11 2.09 2.01 1.96 1.89 1.61 1.47 1.34 1.33 1.31 1.29 1.29 1.23 1.17 1.15 1.05 1.02 1.02 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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:y P:x P:x P:z P:z P:y P:z P:z P:y P:z P:x P:y D:xz P:y P:y P:z P:y P:y P:y P:x P:y P:z P:y P:x P:y D:z2 P:y -5.256 -6.984 -5.256 -5.256 -6.984 -5.256 -7.106 -5.256 -6.984 -5.256 -6.984 -7.106 -5.256 -5.256 -5.256 -7.106 -6.984 -7.005 -7.106 -7.106 -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -7.106 -5.256 -7.106 -7.106 -7.005 -7.106 0.67 1.33 0.67 0.67 1.33 0.67 1.00 0.67 1.33 0.67 1.33 1.00 0.67 0.67 0.67 1.00 1.33 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 18 3 18 17 4 17 6 19 2 23 3 10 25 19 24 7 2 1 11 6 21 15 25 9 15 24 12 23 11 10 1 7 C S C C S C N C S C S N C C C N S Mn N N C C C N C C N C N N Mn N -6.411 1.00 108 A 17.90 14.70 8.34 6.03 3.78 3.59 3.25 2.61 2.58 2.51 2.23 2.12 2.09 1.28 1.18 1.14 1.09 1.09 2 2 1 1 1 2 1 1 1 2 1 2 2 1 2 1 2 1 P:y P:y P:z P:x D:yz P:z P:z D:x2-y2 P:y P:x P:y S S P:x P:y P:x P:y P:z -6.984 -6.984 -7.106 -7.106 -7.005 -6.984 -7.106 -7.005 -7.106 -6.984 -7.106 -18.727 -18.727 -5.256 4.785 -5.256 4.785 -5.256 1.33 1.33 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 2.00 2.00 0.67 0.00 0.67 0.00 0.67 2 4 11 7 1 4 7 1 11 2 7 11 7 19 14 17 20 25 S S N N Mn S N Mn N S N N N C C C C C -6.216 1.00 109 A 15.00 12.25 10.87 6.44 6.43 5.78 4.28 4.00 2.97 2.24 2.06 2.01 1.72 1.69 1.67 1.31 1.27 1.22 1.14 1.08 1.07 2 2 1 1 2 1 1 1 2 2 1 2 1 2 1 2 4 1 2 2 1 P:x P:x D:xz P:y P:z P:y D:z2 D:yz P:z P:y P:x P:y P:x P:y P:z P:z S P:z P:x S D:xy -6.984 -6.984 -7.005 -7.106 -6.984 -7.106 -7.005 -7.005 -6.984 -6.984 -7.106 -6.984 -7.106 -6.984 -7.106 -6.984 -5.116 -7.106 -6.984 -18.727 -7.005 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.33 2.00 1.00 1.33 2.00 1.00 2 4 1 11 4 7 1 1 2 4 9 3 11 5 7 5 1 13 3 11 1 S S Mn N S N Mn Mn S S N S N S N S Mn N S N Mn -6.055 1.00 110 A 9.67 7.86 7.81 7.76 6.30 5.26 4.64 3.93 3.64 3.43 3.01 2.43 2.41 2.26 2.21 2.15 2.03 2.02 2.00 1.69 1.49 1.26 1 1 1 1 2 2 1 2 2 2 1 1 2 3 1 1 1 2 1 2 2 1 P:z P:y P:z P:y P:x P:y P:x P:y S S P:z P:z P:z P:z P:x D:z2 P:y P:x P:y P:y P:y P:x -7.106 -7.106 -7.106 -7.106 -6.984 -6.984 -7.106 -6.984 -18.727 -18.727 -7.106 -7.106 -6.984 -0.794 -7.106 -7.005 -7.106 -6.984 -7.106 4.785 4.785 -7.106 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.33 2.00 2.00 1.00 1.00 1.33 0.00 1.00 1.00 1.00 1.33 1.00 0.00 0.00 1.00 11 7 7 11 2 4 7 2 7 11 8 12 4 1 11 1 12 4 8 20 14 12 N N N N S S N S N N N N S Mn N Mn N S N C C N -5.593 1.00 111 A 13.16 12.87 10.05 9.01 8.93 7.66 4.07 3.45 1.56 1.54 1.26 1.22 1.02 2 2 2 1 2 1 1 1 1 2 1 1 1 P:z P:x P:y P:x P:y P:z P:y P:y P:x P:x P:z P:x P:y -6.984 -6.984 -6.984 -7.106 -6.984 -7.106 -7.106 -7.106 -5.256 -6.984 -5.256 -5.256 -7.106 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 0.67 1.33 0.67 0.67 1.00 4 2 2 6 4 10 6 10 14 4 20 19 8 S S S N S N N N C S C C N -5.439 1.00 112 A 8.65 7.67 7.54 6.06 5.38 4.55 3.71 3.44 3.23 2.89 2.79 1.77 1.65 1.54 1.47 1.44 1.42 1.35 1.32 1.29 1.21 1.16 1.15 1.12 1.11 1.09 1.05 1.05 1.04 1.01 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 D:xz P:z P:x P:x P:z D:z2 D:yz P:y P:x P:y P:x P:x P:z P:y P:z P:x P:x P:x P:x P:y P:z P:y P:z P:y P:x P:z P:x P:x P:z P:z -7.005 -7.106 -7.106 -7.106 -7.106 -7.005 -7.005 -7.106 -6.984 -7.106 -6.984 -7.106 -7.106 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -7.106 -5.256 -6.984 -5.256 -6.984 -6.984 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.33 0.67 1.33 1.33 1 10 6 7 11 1 1 10 4 6 2 8 12 7 25 11 14 19 18 19 20 11 24 25 9 21 3 15 4 5 Mn N N N N Mn Mn N S N S N N N C N C C C C C N C C N C S C S S -5.092 1.00 113 A 13.60 9.81 8.75 5.90 5.84 5.83 5.78 5.61 4.35 4.20 3.67 3.07 1.36 1.27 1.09 1.08 1.06 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 D:z2 D:xy P:x P:z P:z P:x D:x2-y2 D:xz D:yz P:y P:x P:y P:y P:x P:x P:z P:x -7.005 -7.005 -6.984 -7.106 -6.984 -7.106 -7.005 -7.005 -7.005 -7.106 -6.984 -7.106 -6.984 -5.256 -7.106 -5.256 -7.106 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 0.67 1.00 0.67 1.00 1 1 2 11 4 7 1 1 1 7 4 11 2 19 6 25 8 Mn Mn S N S N Mn Mn Mn N S N S C N C N -4.896 1.00 114 A 56.66 18.38 1.73 1.60 1.56 1.53 1.36 1.20 1.09 1 1 2 2 2 1 2 1 2 D:x2-y2 D:z2 P:y P:y P:z P:x P:x P:z P:z -7.005 -7.005 -6.984 -6.984 -6.984 -5.256 -6.984 -5.256 -6.984 1.00 1.00 1.33 1.33 1.33 0.67 1.33 0.67 1.33 1 1 2 4 4 15 3 21 5 Mn Mn S S S C S C S -4.562 1.00 115 A 13.36 11.15 5.65 5.09 4.80 4.69 3.97 3.69 3.54 3.54 3.25 3.16 2.69 2.33 2.12 1.80 1.61 1.42 1.37 1.33 1.20 1.13 1.13 1.10 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 2 D:z2 D:xy D:x2-y2 D:xz P:z D:yz P:y P:z P:x P:y P:y P:x P:y P:x P:x P:z P:z P:z P:x P:y P:z P:x P:y P:z -7.005 -7.005 -7.005 -7.005 -6.984 -7.005 -6.984 -5.256 -5.256 -6.984 -5.256 -6.984 -5.256 -7.106 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -6.984 -6.984 -5.256 -6.984 1.00 1.00 1.00 1.00 1.33 1.00 1.33 0.67 0.67 1.33 0.67 1.33 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.33 1.33 0.67 1.33 1 1 1 1 4 1 2 21 15 4 15 2 21 9 7 13 11 25 19 19 5 3 25 2 Mn Mn Mn Mn S Mn S C C S C S C N N N N C C C S S C S -4.508 1.00 116 A 20.99 9.70 9.05 6.30 5.16 5.00 3.04 2.53 2.26 2.21 2.12 1.96 1.82 1.77 1.68 1.53 1.52 1.36 1.36 1.32 1.18 1.06 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 D:xz D:yz P:x D:z2 P:z P:x P:x P:z P:z P:x D:xy P:x P:y P:z P:y D:x2-y2 P:y P:y P:y P:y P:y P:y -7.005 -7.005 -6.984 -7.005 -6.984 -6.984 -5.256 -5.256 -7.106 -7.106 -7.005 -5.256 -7.106 -5.256 -5.256 -7.005 -7.106 -7.106 -6.984 -7.106 -5.256 -5.256 1.00 1.00 1.33 1.00 1.33 1.33 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.33 1.00 0.67 0.67 1 1 2 1 4 4 15 21 11 7 1 19 7 25 15 1 9 11 2 13 21 19 Mn Mn S Mn S S C C N N Mn C N C C Mn N N S N C C -2.699 0.00 117 A 8.81 5.88 5.84 5.63 5.37 5.01 4.37 4.29 4.23 3.95 3.50 3.00 2.79 2.68 2.54 2.40 2.09 2.06 1.84 1.79 1.74 1.56 1.41 1.34 1.34 1.27 1.14 1.10 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 P:x P:x P:x P:x D:x2-y2 P:y P:x P:x P:x P:y P:y P:y P:y P:y P:z P:x P:y P:z P:z P:x P:z P:x P:z D:z2 P:z P:y P:z P:y -7.106 -5.256 -7.106 -6.984 -7.005 -7.106 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -7.106 -7.106 -7.106 -5.256 -7.106 -5.256 -6.984 -6.984 -6.984 -5.256 -7.005 -5.256 -7.106 -5.256 -5.256 1.00 0.67 1.00 1.33 1.00 1.00 0.67 0.67 0.67 0.67 1.33 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.33 1.33 1.33 0.67 1.00 0.67 1.00 0.67 0.67 8 17 9 3 1 8 14 19 15 17 3 19 15 9 12 6 14 13 23 2 5 4 21 1 20 12 25 23 N C N S Mn N C C C C S C C N N N C N C S S S C Mn C N C C -2.696 0.00 118 A 8.03 5.28 5.26 4.52 4.20 3.98 3.92 3.79 3.73 3.38 3.00 2.79 2.59 2.45 2.28 2.02 1.97 1.96 1.83 1.81 1.72 1.68 1.64 1.62 1.58 1.56 1.52 1.46 1.43 1.30 1.25 1.20 1.07 1.07 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:y P:z P:y P:z P:y P:y P:x D:z2 P:y P:y P:z P:y P:x P:x D:xy P:x P:y P:y P:x P:z P:x P:y P:x P:x P:x P:x P:y P:x P:y -7.106 -5.256 -6.984 -5.256 -7.106 -7.106 -5.256 -7.106 -5.256 -6.984 -5.256 -7.106 -7.005 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -7.005 -7.106 -7.106 -6.984 -6.984 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 1.00 0.67 1.33 0.67 1.00 1.00 0.67 1.00 0.67 1.33 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.33 1.33 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 12 23 5 25 13 12 21 13 20 5 23 8 1 25 9 10 21 17 19 1 12 8 3 3 4 15 20 14 23 21 20 17 25 19 N C S C N N C N C S C N Mn C N N C C C Mn N N S S S C C C C C C C C C -2.326 0.00 119 A 29.58 10.30 9.42 8.86 8.50 5.58 2.11 1.93 1.87 1.85 1.75 1.74 1.72 1.45 1.41 1.21 1 1 2 2 1 1 1 2 2 2 1 1 1 1 2 2 D:xy D:z2 P:z P:x D:yz D:xz P:y P:y S S P:x P:y D:x2-y2 P:x P:y P:x -7.005 -7.005 -6.984 -6.984 -7.005 -7.005 -7.106 -6.984 -18.727 -18.727 -7.106 -7.106 -7.005 -7.106 -6.984 -6.984 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1.33 1.33 1 1 2 4 1 1 13 4 9 13 13 9 1 9 2 5 Mn Mn S S Mn Mn N S N N N N Mn N S S -1.698 0.00 120 A 27.54 14.91 10.68 5.01 4.25 2.73 2.66 2.66 2.65 2.45 1.58 1.43 1.32 1.21 1.18 1.03 1 1 1 2 2 1 2 2 1 1 1 4 1 1 1 1 D:yz D:xz D:xy P:z P:x D:z2 S S P:y P:y P:z S P:z P:x P:z D:x2-y2 -7.005 -7.005 -7.005 -6.984 -6.984 -7.005 -18.727 -18.727 -7.106 -7.106 -7.106 -5.116 -7.106 -7.106 -7.106 -7.005 1.00 1.00 1.00 1.33 1.33 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1 1 1 2 4 1 12 8 12 8 12 1 7 11 8 1 Mn Mn Mn S S Mn N N N N N Mn N N N Mn -0.762 0.00 121 A 9.86 8.88 8.16 7.68 6.61 5.24 4.67 3.85 3.61 3.31 2.78 2.76 2.74 2.10 1.87 1.63 1.62 1.61 1.56 1.46 -1.44 1.40 1.39 1.33 -1.26 1.24 1.23 1.20 -1.17 1.12 -1.10 1.07 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 2 1 1 2 1 2 1 P:x P:x P:z P:z P:y P:y P:y P:x P:y P:x P:x P:z P:z P:y P:x P:y P:z P:y P:x P:y P:x P:z P:x P:y P:x P:x S P:x P:z P:y P:z S -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -6.984 4.785 -5.256 -5.256 -5.256 4.785 -6.984 -6.615 -7.106 4.785 -5.256 4.785 -6.615 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 1.33 0.00 0.67 0.67 0.67 0.00 1.33 1.00 1.00 0.00 0.67 0.00 1.00 18 19 24 25 18 19 24 14 25 15 3 20 21 15 24 17 5 14 17 3 19 23 25 21 18 5 30 7 25 23 24 35 C C C C C C C C C C S C C C C C S C C S C C C C C S H N C C C H -0.732 0.00 122 A 9.58 8.89 6.76 6.62 5.80 5.64 5.21 5.13 3.25 2.72 2.54 2.41 2.31 2.28 2.24 2.10 2.08 2.04 1.99 1.72 1.70 1.58 1.40 1.38 -1.29 -1.26 1.20 1.20 -1.18 -1.17 1.12 1.03 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 2 2 1 1 P:z P:x P:x P:z P:y P:y P:y P:y P:z P:z P:x P:z P:x P:x P:x P:y P:z P:x P:x P:y P:y P:y S P:y P:y P:z S P:y P:y P:x P:y D:z2 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -6.984 -5.256 -6.984 -6.615 -5.256 4.785 4.785 -6.615 -5.256 4.785 4.785 -5.256 11.731 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 1.33 0.67 1.33 1.00 0.67 0.00 0.00 1.00 0.67 0.00 0.00 0.67 0.00 24 18 19 25 18 19 24 25 5 21 15 20 25 17 14 15 23 3 24 3 21 5 37 14 19 25 32 20 25 19 17 5 C C C C C C C C S C C C C C C C C S C S C S H C C C H C C C C S -0.563 0.00 123 A 24.88 23.12 3.64 3.57 3.34 3.30 2.98 2.91 2.48 2.41 2.35 2.21 2.15 2.02 2.02 2.02 2.02 1.95 -1.87 1.83 1.68 -1.60 1.51 1.46 -1.45 -1.44 1.37 1.28 -1.26 1.25 -1.22 1.22 -1.20 -1.16 -1.11 -1.06 2 2 1 1 1 2 1 3 3 2 2 1 1 1 1 1 2 2 2 1 1 2 2 2 3 3 1 1 2 1 2 1 3 3 2 2 P:z P:x P:z D:xy D:yz P:z P:z P:z P:x S S P:x S S P:y D:xz S S P:y P:z P:y P:y S S S S D:xz P:x P:y P:y P:z P:y S S P:y P:x -6.984 -6.984 -5.256 11.731 11.731 -6.984 -5.256 3.656 3.656 -13.850 -13.850 -5.256 -6.615 -6.615 -5.256 11.731 -13.850 -13.850 4.785 -5.256 -5.256 4.785 2.508 2.508 10.220 10.220 11.731 -5.256 4.785 -5.256 4.785 -5.256 10.220 10.220 4.785 4.785 1.33 1.33 0.67 0.00 0.00 1.33 0.67 0.00 0.00 2.00 2.00 0.67 1.00 1.00 0.67 0.00 2.00 2.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 3 5 25 5 3 5 19 3 5 25 19 23 38 33 23 3 23 17 23 17 17 17 36 31 25 19 5 19 25 19 25 25 23 17 19 19 S S C S S S C S S C C C H H C S C C C C C C H H C C S C C C C C C C C C -0.489 0.00 124 A 27.54 21.65 4.76 3.71 3.41 3.19 2.93 2.74 2.64 2.44 2.43 2.33 2.30 2.28 -2.02 2.01 -1.96 1.91 1.88 1.83 1.66 -1.65 1.42 -1.41 -1.36 -1.35 1.34 1.24 -1.23 1.22 1.17 1.13 1.06 -1.01 2 2 2 1 1 1 1 2 2 1 3 1 1 1 3 2 3 2 3 1 1 2 1 2 2 2 1 2 2 2 1 1 1 3 P:z P:x P:z D:yz D:xy P:z P:x S S P:y P:z P:z P:y D:xz S S S S P:x P:z P:x P:y P:x P:y P:y P:y D:xz S P:x S P:y S S S -6.984 -6.984 -6.984 11.731 11.731 -5.256 -5.256 -13.850 -13.850 -5.256 3.656 -5.256 -5.256 11.731 10.220 -13.850 10.220 -13.850 3.656 -5.256 -5.256 4.785 -5.256 4.785 4.785 4.785 11.731 2.508 4.785 2.508 -5.256 -6.615 -6.615 10.220 1.33 1.33 1.33 0.00 0.00 0.67 0.67 2.00 2.00 0.67 0.00 0.67 0.67 0.00 0.00 2.00 0.00 2.00 0.00 0.67 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 1.00 0.00 3 5 5 3 5 19 23 19 25 19 3 25 25 3 19 17 25 23 5 17 17 23 25 17 25 19 5 31 17 36 23 33 38 17 S S S S S C C C C C S C C S C C C C S C C C C C C C S H C H C H H C -0.288 0.00 125 A 11.64 8.48 7.42 5.69 5.27 4.41 3.85 3.81 3.17 2.60 2.51 -2.43 2.14 2.11 2.09 2.03 1.99 1.83 1.78 1.70 1.70 1.69 1.49 1.46 -1.39 1.33 1.27 1.25 1.21 1.14 1.11 -1.04 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 2 2 1 2 P:x P:z P:x P:z P:x P:y P:y P:z P:x P:x P:x P:x P:y P:y P:z P:y P:x P:z P:y S D:x2-y2 P:x P:z P:z P:z P:y P:x S P:y S P:x P:x -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 -7.106 -5.256 -7.106 -5.256 -5.256 4.785 -5.256 -5.256 -7.106 -7.106 -5.256 -7.106 -6.984 -6.615 -7.005 -7.106 -5.256 -5.256 4.785 -7.106 -6.984 2.508 -6.984 2.508 -7.106 7.935 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.00 0.67 0.67 1.00 1.00 0.67 1.00 1.33 1.00 1.00 1.00 0.67 0.67 0.00 1.00 1.33 0.00 1.33 0.00 1.00 0.00 14 20 7 11 18 14 7 24 9 17 20 14 20 18 13 11 19 10 2 26 1 6 23 25 20 9 2 38 4 30 11 9 C C N N C C N C N C C C C C N N C N S H Mn N C C C N S H S H N N -0.177 0.00 126 A 9.30 7.69 7.16 5.40 5.05 4.04 3.62 3.59 3.57 3.56 3.22 3.13 2.52 2.33 2.31 2.25 2.20 2.08 1.95 1.83 -1.61 1.58 1.51 1.44 -1.40 1.38 1.34 1.32 1.32 1.29 -1.27 1.22 -1.18 1.18 -1.10 -1.08 1.07 1.04 1.01 1 1 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 2 1 1 2 1 2 1 2 2 1 2 2 P:z P:z P:x P:x P:y P:y P:x P:y P:z P:z P:y P:y P:y P:y P:z P:z P:x P:x P:x P:z P:x S S P:x P:x P:y P:y S P:z P:y P:z P:x P:y P:z P:z P:y P:y S S -5.256 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -7.106 -7.106 -7.106 -5.256 -7.106 -7.106 -7.106 -5.256 -6.984 -7.106 4.785 -6.615 -6.615 -7.106 4.785 -7.106 -5.256 2.508 -5.256 -5.256 4.785 -7.106 4.785 -5.256 7.935 7.935 -7.106 2.508 2.508 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.33 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.67 0.00 0.67 0.67 0.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 20 11 14 7 20 14 20 24 24 4 11 7 13 18 13 10 11 18 2 12 20 29 26 9 14 9 23 26 23 25 20 6 20 25 11 13 8 37 38 C N C N C C C C C S N N N C N N N C S N C H H N C N C H C C C N C C N N N H H -0.048 0.00 127 A 21.09 7.01 6.35 5.67 5.02 4.92 4.55 4.13 3.85 3.28 2.95 2.85 -2.74 2.61 -2.61 2.60 -2.54 -2.48 2.32 2.12 2.04 1.88 1.77 1.65 1.62 1.61 1.55 1.49 1.26 1.25 1.21 1.20 1.19 -1.15 1.13 1.11 1.08 1.02 5 2 2 2 2 2 4 1 2 2 2 1 4 1 4 1 4 4 2 2 1 1 1 1 2 2 2 1 1 2 2 2 1 2 1 2 1 2 S S S S S S S S S S S S S S S S S S S S P:y S P:y P:y S S P:z S S P:x P:z P:x P:x P:x P:y S P:x P:x 1.214 2.508 2.508 2.508 2.508 2.508 -5.116 -6.615 2.508 2.508 2.508 -6.615 5.334 -6.615 5.334 -6.615 5.334 5.334 2.508 2.508 -5.256 -6.615 -5.256 -5.256 2.508 2.508 -6.984 -6.615 -6.615 -6.984 -6.984 -6.984 -7.106 4.785 -7.106 -13.850 -5.256 -6.984 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.67 0.67 0.00 0.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 0.00 1.00 2.00 0.67 1.33 1 29 32 37 35 26 1 29 30 33 28 32 4 26 2 37 3 5 34 39 14 35 18 17 38 27 2 30 28 2 3 5 7 23 9 14 14 4 Mn H H H H H Mn H H H H H S H S H S S H H C H C C H H S H H S S S N C N C C S 0.191 0.00 128 A 9.64 9.38 9.05 8.37 8.36 7.83 5.27 4.88 4.73 4.68 4.68 4.52 4.49 4.34 3.86 3.82 3.76 3.69 -3.64 3.32 3.20 3.19 3.09 -2.73 -2.11 -2.05 -1.40 1.37 -1.33 -1.29 -1.24 -1.18 -1.17 1.16 -1.14 1.13 -1.07 -1.05 -1.01 2 2 2 2 2 2 2 2 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 2 2 2 2 1 4 2 4 2 3 1 3 1 2 1 3 S S S S S S S S S S S S S S S S S S P:z S S S S P:x P:z P:z P:z P:y S P:z S P:z P:z S S S P:y P:z S 2.508 2.508 2.508 2.508 2.508 2.508 2.508 2.508 2.508 -6.615 -6.615 -6.615 -6.615 2.508 -6.615 -6.615 -6.615 -6.615 4.785 -6.615 2.508 2.508 -6.615 4.785 4.785 4.785 4.785 -5.256 5.334 4.785 5.334 4.785 3.656 -6.615 10.220 -6.615 4.785 -5.256 10.220 0.00 0.00 0.00 0.00 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 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 35 30 26 32 29 37 38 33 27 32 35 26 29 28 30 28 27 37 17 38 36 31 33 23 21 15 24 17 3 16 5 18 3 36 14 31 24 15 20 H H H H H H H H H H H H H H H H H H C H H H H C C C C C S C S C S H C H C C C 0.497 0.00 129 A 11.53 9.99 7.93 7.64 -5.40 4.72 4.52 4.21 4.20 -4.06 3.62 3.59 3.53 3.35 3.24 -3.15 3.00 2.85 2.81 2.80 2.69 2.59 -2.46 -2.39 2.38 2.36 -2.29 2.27 2.24 2.11 2.11 2.06 -2.03 -2.02 1.89 -1.63 1.55 -1.53 1.43 -1.42 1.40 -1.24 1.22 1.19 1.10 1.08 1 1 2 2 2 2 2 2 2 2 2 1 1 2 2 4 2 2 2 3 1 3 4 2 1 2 4 1 1 1 2 2 2 4 3 2 3 2 2 2 2 3 1 1 1 1 S S S S P:z S S P:z P:z P:x S S P:y S S S S P:y S P:y P:y P:y S P:y S S S P:y S S P:y P:x P:z S S P:x S P:z P:x P:y P:z P:z S P:y S P:z -6.615 -6.615 2.508 2.508 4.785 2.508 2.508 -6.984 -6.984 4.785 2.508 -6.615 -5.256 2.508 2.508 5.334 2.508 -6.984 -13.850 3.656 -5.256 3.656 5.334 4.785 -6.615 -13.850 5.334 -5.256 -6.615 -6.615 -6.984 -6.984 7.935 5.334 -17.248 7.935 -17.248 4.785 -6.984 4.785 4.785 3.656 -6.615 -5.256 -6.615 -7.106 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 1.33 2.00 0.00 0.67 0.00 0.00 0.00 1.00 2.00 0.00 0.67 1.00 1.00 1.33 1.33 0.00 0.00 2.00 0.00 2.00 0.00 1.33 0.00 0.00 0.00 1.00 0.67 1.00 1.00 29 26 29 26 14 27 28 4 2 20 36 37 23 32 31 4 37 4 20 4 14 2 2 21 32 14 5 20 27 28 2 4 6 3 4 10 2 20 2 15 21 2 36 21 31 13 H H H H C H H S S C H H C H H S H S C S C S S C H C S C H H S S N S S N S C S C C S H C H N 0.508 0.00 130 A 12.12 11.35 10.55 10.30 8.82 8.01 7.88 7.48 6.33 4.99 4.80 4.32 -4.04 -3.58 3.43 2.87 -2.81 -2.78 2.56 -2.54 2.43 -2.16 -2.15 2.14 -1.98 1.89 1.67 1.58 -1.50 -1.48 -1.20 -1.15 -1.11 1.09 1.06 2 2 1 1 2 2 2 2 1 1 1 1 2 2 2 2 4 4 2 2 2 2 2 2 2 1 2 1 1 2 1 4 2 1 1 S S S S S S S S S S S S P:z P:x S S S S S P:x S P:z P:z S P:x S S S P:z P:x P:x S P:z S S 2.508 2.508 -6.615 -6.615 2.508 2.508 2.508 2.508 -6.615 -6.615 -6.615 -6.615 4.785 4.785 2.508 2.508 5.334 5.334 2.508 7.935 2.508 4.785 7.935 2.508 4.785 -6.615 2.508 -6.615 -5.256 4.785 -5.256 5.334 4.785 -6.615 -6.615 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 0.67 0.00 0.00 1.00 1.00 28 27 28 27 34 39 26 29 26 29 34 39 14 20 33 38 3 5 36 10 31 19 6 35 25 33 30 38 14 15 20 2 21 35 30 H H H H H H H H H H H H C C H H S S H N H C N H C H H H C C C S C H H 0.631 0.00 131 A 5.72 5.51 5.20 4.11 3.44 3.37 3.24 3.17 3.12 3.06 2.97 2.89 2.82 2.81 2.52 2.38 2.37 2.31 2.30 2.13 -2.07 1.97 -1.95 1.95 1.89 1.80 1.74 1.65 1.64 1.50 1.47 -1.42 -1.42 1.41 1.40 1.35 -1.31 1.27 1.26 1.26 1.25 1.24 1.23 1.20 1.18 -1.17 1.14 -1.10 1.07 -1.02 2 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 1 2 2 3 1 2 1 1 2 1 1 1 1 1 2 2 1 2 2 2 2 1 2 1 2 3 3 2 4 1 2 1 2 P:y P:x S P:y P:x S P:z S P:z P:x S P:y P:x S P:z P:x P:x S S P:x S P:y P:x P:y P:z S P:z S S S P:z P:y P:x P:x P:z S P:y S D:yz S S S P:x S S S S P:y D:yz P:x -6.984 -5.256 -6.615 -5.256 -5.256 -13.850 -5.256 2.508 -6.984 -7.106 2.508 -6.984 -7.106 -6.615 -7.106 -7.106 -5.256 -6.615 2.508 -6.984 10.220 -5.256 4.785 -5.256 -5.256 2.508 -7.106 -6.615 -6.615 -6.615 -5.256 4.785 7.935 -5.256 -6.984 2.508 7.935 -13.850 -7.005 2.508 -6.615 2.508 3.656 -17.248 2.508 5.334 -6.615 4.785 11.731 4.785 1.33 0.67 1.00 0.67 0.67 2.00 0.67 0.00 1.33 1.00 0.00 1.33 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.33 0.00 0.67 0.00 0.67 0.67 0.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 0.67 1.33 0.00 0.00 2.00 1.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 4 17 28 15 15 20 20 39 4 8 34 2 7 30 12 9 14 27 38 4 20 21 15 17 23 28 11 32 37 39 21 15 9 18 2 33 10 14 1 31 34 30 4 4 27 3 38 21 4 25 S C H C C C C H S N H S N H N N C H H S C C C C C H N H H H C C N C S H N C Mn H H H S S H S H C S C 0.672 0.00 132 A 12.85 8.26 6.17 5.96 5.45 4.95 4.63 4.25 4.17 4.14 4.07 3.86 -3.85 3.25 -3.02 -3.00 2.95 2.88 2.69 2.48 2.27 -2.08 -1.91 1.78 -1.69 1.62 1.55 1.47 -1.46 1.44 1.34 -1.31 1.30 -1.27 1.21 1.16 1.16 1.16 -1.11 1.05 1.02 1.01 1 2 2 1 2 2 2 2 2 1 3 2 2 1 4 3 1 1 2 1 1 2 4 2 2 2 2 3 2 1 2 2 2 2 1 1 3 1 3 3 2 2 S S P:y S S S P:z S S S P:z S P:z S S S S P:x S P:x S P:x S P:y P:y P:z P:x P:y P:z D:yz S P:y S S P:y P:z P:y P:x S P:x P:y P:x -6.615 2.508 -6.984 -6.615 2.508 2.508 -6.984 2.508 2.508 -6.615 3.656 2.508 4.785 -6.615 5.334 10.220 -6.615 -5.256 -13.850 -5.256 -6.615 4.785 5.334 -6.984 7.935 -6.984 -6.984 3.656 4.785 11.731 2.508 4.785 2.508 2.508 -5.256 -5.256 3.656 -5.256 10.220 3.656 -6.984 4.785 1.00 0.00 1.33 1.00 0.00 0.00 1.33 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 2.00 0.67 1.00 0.00 0.00 1.33 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.67 0.00 0.00 1.33 0.00 27 27 2 28 36 35 2 28 31 35 2 30 21 30 5 14 36 23 14 17 31 15 3 4 6 4 2 5 22 2 32 14 39 26 14 14 3 15 20 4 5 21 H H S H H H S H H H S H C H S C H C C C H C S S N S S S C S H C H H C C S C C S S C 0.764 0.00 133 A 10.37 8.75 5.72 4.52 4.27 3.81 3.52 3.52 3.45 3.27 2.76 2.74 -2.50 2.49 2.40 2.29 2.12 2.04 2.04 2.02 2.00 1.95 -1.88 1.81 -1.68 -1.61 1.59 1.47 -1.47 1.39 1.38 1.36 1.29 -1.24 -1.23 1.22 1.22 1.19 1.18 1.14 1.11 1.10 1.10 -1.01 1 1 1 1 2 1 1 1 5 1 1 2 2 1 2 2 2 1 1 1 2 3 4 1 2 2 1 2 2 1 1 1 2 2 3 1 1 3 2 1 1 2 1 2 P:x P:y S P:y P:z P:x P:y P:x S P:x P:y P:y P:x P:y S S P:x P:y P:x P:z S P:x S P:y P:y P:y P:y P:x P:y P:x S S S P:x S P:y P:x P:z P:z P:x S S P:y P:y -5.256 -5.256 -6.615 -5.256 -6.984 -5.256 -7.106 -7.106 1.214 -7.106 -7.106 -6.984 4.785 -7.106 2.508 2.508 -6.984 -5.256 -7.106 -5.256 -13.850 3.656 5.334 -5.256 4.785 4.785 -5.256 -6.984 7.935 -5.256 -6.615 -6.615 2.508 7.935 10.220 -5.256 -7.106 3.656 -6.984 -5.256 -6.615 -13.850 -7.106 7.935 0.67 0.67 1.00 0.67 1.33 0.67 1.00 1.00 0.00 1.00 1.00 1.33 0.00 1.00 0.00 0.00 1.33 0.67 1.00 0.67 2.00 0.00 0.00 0.67 0.00 0.00 0.67 1.33 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 1.33 0.67 1.00 2.00 1.00 0.00 15 17 28 15 4 17 8 8 1 9 9 4 17 7 31 28 3 14 7 21 20 3 3 20 15 17 18 2 8 18 32 31 34 8 20 23 12 4 2 20 33 14 11 10 C C H C S C N N Mn N N S C N H H S C N C C S S C C C C S N C H H H N C C N S S C H C N N 0.770 0.00 134 A 11.10 7.65 7.42 4.77 4.58 4.20 4.04 -3.62 3.48 3.39 3.39 3.19 2.89 2.81 2.74 2.47 2.40 2.33 2.00 1.94 1.89 1.83 -1.83 1.60 -1.56 -1.56 -1.50 -1.47 1.44 1.40 1.40 1.36 1.27 1.21 1.21 1.18 1.16 1.11 -1.10 1.08 1.05 1.01 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 1 1 2 1 1 1 2 1 1 3 3 1 3 1 P:z P:z P:y P:z P:z P:x P:y P:z P:x P:z P:y P:z P:z P:y P:x P:z P:y P:y P:x S S S P:y P:x P:x P:z P:z P:z S P:y P:y P:y P:x P:x P:z S P:x P:z S P:z P:z P:y -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 4.785 -5.256 -7.106 -6.984 -6.984 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -7.106 -6.615 -6.615 -13.850 4.785 -7.106 4.785 7.935 4.785 7.935 -6.615 -5.256 -6.984 -7.106 -5.256 -5.256 -6.984 -6.615 -7.106 3.656 10.220 -5.256 3.656 -5.256 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.00 0.67 1.00 1.33 1.33 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 1.33 1.00 0.67 0.67 1.33 1.00 1.00 0.00 0.00 0.67 0.00 0.67 21 23 23 13 12 17 21 23 15 11 2 2 20 13 21 24 15 12 9 27 26 14 23 8 17 12 20 13 37 17 4 9 18 14 5 35 7 2 14 14 5 24 C C C N N C C C C N S S C N C C C N N H H C C N C N C N H C S N C C S H N S C C S C 0.828 0.00 135 A 13.16 12.26 8.78 7.07 6.55 5.11 -4.54 4.16 4.01 4.01 3.92 3.47 3.43 -3.27 3.09 -3.05 3.00 -2.91 2.88 2.69 2.40 -2.32 -2.28 2.27 2.23 -2.23 2.12 -2.11 -2.05 -1.99 1.93 1.82 1.81 1.74 1.68 1.65 1.57 1.47 1.45 -1.45 1.44 -1.40 1.39 1.35 -1.32 1.29 1.19 1.17 1.10 1.10 -1.04 1.04 1 2 1 2 2 2 2 1 2 2 2 3 1 2 2 3 1 3 2 1 1 4 2 2 3 3 3 3 2 2 3 2 1 1 2 2 2 1 5 4 1 2 2 1 3 1 2 1 2 1 2 2 S S S S S S P:z S P:y S S P:y S P:x S S P:x P:z P:y P:x P:z S P:x S S S P:y P:x P:z P:y S P:x P:y P:y S P:x S S S S P:y P:y S P:y S S S S S S P:y S -6.615 2.508 -6.615 2.508 2.508 2.508 4.785 -6.615 -6.984 2.508 2.508 3.656 -6.615 4.785 2.508 10.220 -5.256 3.656 -6.984 -5.256 -5.256 5.334 4.785 2.508 -17.248 10.220 3.656 3.656 4.785 4.785 -17.248 -6.984 -5.256 -5.256 -13.850 -6.984 -13.850 -6.615 1.214 5.334 -5.256 4.785 2.508 -5.256 10.220 -6.615 -13.850 -6.615 -13.850 -6.615 4.785 2.508 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.33 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 1.33 0.67 0.67 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 1.33 0.67 0.67 2.00 1.33 2.00 1.00 0.00 0.00 0.67 0.00 0.00 0.67 0.00 1.00 2.00 1.00 2.00 1.00 0.00 0.00 34 34 39 39 36 31 19 36 5 33 37 5 31 23 32 19 17 3 3 23 23 5 25 38 5 25 3 5 17 22 3 3 17 25 17 5 23 33 1 3 23 16 28 19 18 32 19 37 25 35 21 27 H H H H H H C H S H H S H C H C C S S C C S C H S C S S C C S S C C C S C H Mn S C C H C C H C H C H C H 0.905 0.00 136 A 29.59 22.25 19.99 14.73 -9.30 8.84 -8.32 6.87 6.53 5.10 -2.57 -2.37 -2.22 2.11 -1.88 1.87 -1.79 1.72 -1.58 1.54 1.52 1.48 -1.34 1.26 1.19 1.14 -1.09 1.07 1.01 2 2 1 1 2 2 2 2 1 1 4 4 3 3 3 3 3 2 2 1 2 2 3 1 1 1 2 2 2 S S S S P:x S P:z S S S S S S P:y S P:y S S P:z S S S S P:x S S P:x S S 2.508 2.508 -6.615 -6.615 4.785 2.508 4.785 2.508 -6.615 -6.615 5.334 5.334 10.220 3.656 10.220 3.656 10.220 2.508 4.785 -6.615 2.508 2.508 10.220 -5.256 -6.615 -6.615 4.785 2.508 2.508 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 39 34 39 34 25 38 19 33 38 33 5 3 24 3 25 5 18 32 25 26 26 29 19 25 29 28 24 28 37 H H H H C H C H H H S S C S C S C H C H H H C C H H C H H 1.129 0.00 137 A 6.32 5.55 -5.49 -5.11 4.27 4.08 4.03 3.98 3.96 3.90 -3.78 3.74 -3.70 3.58 3.55 3.39 3.22 3.04 3.01 2.86 2.82 2.82 2.78 2.76 2.43 2.36 2.35 2.29 2.25 2.17 2.15 2.10 -1.95 -1.95 1.82 1.80 1.76 1.74 1.69 1.58 1.56 1.41 -1.35 -1.34 1.34 1.21 1.15 1.15 1.14 1.13 1.11 1.10 1.07 1.07 -1.05 2 2 4 4 3 3 2 1 2 1 2 2 2 2 2 2 1 1 1 1 1 2 3 1 1 3 1 1 3 2 1 2 3 3 1 1 2 1 1 1 1 1 3 3 2 1 1 1 1 2 1 3 3 2 2 P:y P:y S S S S S S S S P:x P:x P:z S S S P:y P:y S S S S P:y S S P:y P:x P:y P:x S P:y S S S S S P:z S P:z P:x S S S S S P:z P:x D:z2 P:z S P:x P:z P:y P:x P:y -6.984 -6.984 5.334 5.334 -17.248 -17.248 2.508 -6.615 2.508 -6.615 4.785 -6.984 4.785 -13.850 2.508 -13.850 -5.256 -5.256 -6.615 -6.615 -6.615 2.508 3.656 -6.615 -6.615 3.656 -5.256 -5.256 3.656 -13.850 -5.256 -13.850 10.220 10.220 -6.615 -6.615 -6.984 -6.615 -5.256 -5.256 -6.615 -6.615 10.220 10.220 2.508 -5.256 -5.256 11.731 -5.256 2.508 -5.256 3.656 3.656 -6.984 4.785 1.33 1.33 0.00 0.00 2.00 2.00 0.00 1.00 0.00 1.00 0.00 1.33 0.00 2.00 0.00 2.00 0.67 0.67 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.67 0.67 0.00 2.00 0.67 2.00 0.00 0.00 1.00 1.00 1.33 1.00 0.67 0.67 1.00 1.00 0.00 0.00 0.00 0.67 0.67 0.00 0.67 0.00 0.67 0.00 0.00 1.33 0.00 5 3 3 5 3 5 37 34 32 39 22 3 16 17 30 23 23 17 37 27 32 35 5 28 30 3 17 25 3 19 19 25 17 23 35 31 5 36 25 19 38 33 19 25 27 16 23 3 23 28 22 5 2 5 24 S S S S S S H H H H C S C C H C C C H H H H S H H S C C S C C C C C H H S H C C H H C C H C C S C H C S S S C 1.190 0.00 138 A 18.47 16.49 11.10 10.81 7.66 7.27 -5.53 4.79 -4.66 -4.21 -3.85 -3.63 3.61 3.27 -2.95 2.67 2.56 2.32 2.24 1.97 -1.87 1.79 1.75 -1.72 1.63 1.57 1.56 -1.55 1.54 1.53 1.51 1.50 -1.45 -1.43 1.35 1.33 -1.32 1.30 -1.27 1.25 1.23 -1.18 1.18 -1.16 1.15 1.15 1.14 1.08 1.07 -1.01 1.01 5 4 2 2 1 1 4 1 4 2 4 4 1 2 2 2 1 2 2 1 2 1 2 2 3 2 1 2 3 2 2 2 2 2 1 1 2 3 2 1 2 2 3 2 1 1 2 2 1 2 1 S S S S S S S S S P:z S S S S P:x S P:z S S S P:z P:z S P:z P:y S P:x P:y S P:y S S P:x P:z P:y S P:x S S S S S P:y P:z S P:y P:y S S P:y S 1.214 -5.116 2.508 2.508 -6.615 -6.615 5.334 -6.615 5.334 4.785 5.334 5.334 -6.615 2.508 4.785 2.508 -5.256 2.508 2.508 -6.615 4.785 -5.256 2.508 4.785 3.656 2.508 -5.256 7.935 -17.248 -6.984 2.508 2.508 4.785 4.785 -5.256 -6.615 4.785 -17.248 2.508 -6.615 -13.850 2.508 3.656 7.935 -6.615 -5.256 -6.984 -13.850 -6.615 7.935 -6.615 0.00 2.00 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 0.00 0.67 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 2.00 1.33 0.00 0.00 0.00 0.00 0.67 1.00 0.00 2.00 0.00 1.00 2.00 0.00 0.00 0.00 1.00 0.67 1.33 2.00 1.00 0.00 1.00 1 1 35 30 30 35 5 29 3 16 2 4 26 29 22 26 19 37 39 37 18 25 34 21 5 28 25 10 5 5 27 32 24 22 25 28 15 3 36 27 23 31 3 10 32 19 3 17 33 6 38 Mn Mn H H H H S H S C S S H H C H C H H H C C H C S H C N S S H H C C C H C S H H C H S N H C S C H N H 1.502 0.00 139 A 24.10 14.19 13.10 13.04 -9.62 9.15 7.26 5.74 5.09 4.55 3.65 3.19 3.17 -3.16 3.11 -3.10 -2.69 -2.59 -2.57 -2.55 2.40 2.39 -2.33 2.23 2.08 1.97 1.94 -1.75 1.71 -1.58 -1.58 -1.52 1.41 1.38 -1.23 1.21 -1.16 -1.12 -1.11 1.09 1.02 5 1 2 1 2 4 1 2 1 2 3 2 1 2 2 2 2 2 2 4 2 1 2 3 3 1 2 2 1 2 4 2 2 2 2 1 2 2 4 2 3 S S S S P:z S S S S S P:x S P:z P:x S P:y P:x P:x P:y S S S P:z P:y P:y S S P:x S P:z S P:z P:z P:y S S P:x P:x S P:z P:x 1.214 -6.615 2.508 -6.615 4.785 -5.116 -6.615 2.508 -6.615 2.508 3.656 2.508 -5.256 4.785 2.508 7.935 4.785 4.785 4.785 5.334 2.508 -6.615 4.785 3.656 3.656 -6.615 2.508 4.785 -6.615 7.935 5.334 7.935 -6.984 -6.984 2.508 -6.615 4.785 4.785 5.334 -6.984 -0.794 0.00 1.00 0.00 1.00 0.00 2.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 1.33 0.00 1.00 0.00 0.00 0.00 1.33 0.00 1 29 34 34 19 1 26 32 32 29 3 33 19 25 39 10 18 16 18 3 26 39 14 5 3 35 35 19 33 10 4 6 2 5 31 28 24 20 5 4 1 Mn H H H C Mn H H H H S H C C H N C C C S H H C S S H H C H N S N S S H H C C S S Mn 1.583 0.00 140 A 11.90 11.75 9.06 8.87 8.84 8.03 -7.52 6.55 6.50 6.44 5.59 -4.22 -4.06 3.62 3.38 -3.23 -3.16 -3.12 2.95 -2.85 2.85 2.54 2.42 -2.24 2.06 2.01 -2.00 1.88 1.88 1.83 -1.77 -1.67 1.63 1.50 1.49 1.36 1.35 1.26 1.25 -1.18 1.10 -1.09 -1.08 -1.02 1.00 2 1 1 2 1 1 2 1 1 2 2 2 2 2 1 2 2 2 3 2 2 1 2 2 2 2 2 2 2 5 2 4 1 3 3 1 3 1 2 2 2 4 2 2 2 S S S S S S P:x S S S S P:y P:z S S P:y P:y P:z P:y P:x S S S P:x S S P:x S S S P:z S S P:z P:z S P:y S P:y P:y S S P:y P:z P:y 2.508 -6.615 -6.615 2.508 -6.615 -6.615 4.785 -6.615 -6.615 2.508 2.508 4.785 4.785 2.508 -6.615 7.935 4.785 4.785 3.656 4.785 2.508 -6.615 2.508 4.785 2.508 2.508 4.785 2.508 2.508 1.214 4.785 5.334 -6.615 3.656 -0.794 -6.615 3.656 -6.615 4.785 4.785 2.508 5.334 7.935 4.785 4.785 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 39 37 39 33 26 25 34 38 38 33 24 22 34 27 6 18 24 2 22 26 28 30 16 27 35 18 32 28 1 18 2 30 5 1 35 4 32 14 25 31 5 10 19 21 H H H H H H C H H H H C C H H N C C S C H H H C H H C H H Mn C S H S Mn H S H C C H S N C C 1.703 0.00 141 A 18.10 13.57 12.10 10.51 10.25 9.79 7.42 -6.86 -6.64 6.13 5.71 5.45 -4.55 -4.21 4.08 -3.75 3.69 -3.61 3.45 2.98 -2.89 -2.49 -2.49 2.22 -1.98 1.83 -1.77 -1.69 1.61 1.60 -1.58 1.47 1.45 1.24 1.20 1.06 1.02 2 1 1 2 1 2 1 2 2 1 2 1 2 2 5 2 2 2 2 2 2 2 2 1 2 2 2 2 1 4 2 1 2 2 2 2 2 S S S S S S S P:y P:y S S S P:y P:x S P:z S P:y S S P:y P:y P:x S P:y P:x P:x P:z S S P:y S P:z S P:y S S 2.508 -6.615 -6.615 2.508 -6.615 2.508 -6.615 4.785 4.785 -6.615 2.508 -6.615 4.785 4.785 1.214 4.785 2.508 4.785 2.508 2.508 4.785 4.785 4.785 -6.615 4.785 4.785 4.785 4.785 -6.615 -5.116 4.785 -6.615 4.785 2.508 -6.984 -13.850 -13.850 0.00 1.00 1.00 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 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 0.00 0.00 1.33 2.00 2.00 32 38 32 38 39 37 33 24 16 37 33 34 22 25 1 24 36 18 39 31 25 15 16 36 21 15 18 19 31 1 19 30 21 34 5 17 23 H H H H H H H C C H H H C C Mn C H C H H C C C H C C C C H Mn C H C H S C C 2.009 0.00 142 A 8.06 6.79 5.61 5.06 5.02 4.94 4.58 3.99 -3.96 3.48 3.40 -3.35 3.21 3.09 2.79 2.70 2.67 2.63 2.62 -2.46 2.45 -2.15 -2.08 2.05 2.04 1.94 1.93 -1.88 -1.68 1.62 1.60 -1.53 1.50 -1.44 1.43 1.40 1.29 -1.27 1.24 1.19 1.17 1.09 1.09 1.07 1.05 -1.03 1.00 1 1 1 3 1 2 3 2 2 2 2 2 2 2 1 1 1 1 2 4 1 4 4 2 2 1 2 4 2 1 1 3 2 2 1 2 1 3 2 2 2 1 2 1 2 2 1 S S S P:y S S P:y S P:y S S P:y S S S S S S S S P:z S S S S P:z S S P:z S S S S P:x P:z P:y P:z S S P:z P:z P:y S P:x P:z P:y S -6.615 -6.615 -6.615 3.656 -6.615 2.508 3.656 2.508 7.935 2.508 2.508 7.935 2.508 2.508 -6.615 -6.615 -6.615 -6.615 2.508 5.334 -5.256 5.334 5.334 2.508 2.508 -5.256 2.508 5.334 7.935 -6.615 -6.615 10.220 2.508 7.935 -5.256 4.785 -5.256 10.220 2.508 4.785 4.785 -5.256 -13.850 -5.256 4.785 4.785 -6.615 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.67 2.00 0.67 0.00 0.00 1.00 29 26 28 4 27 36 2 37 10 29 32 6 26 31 36 32 37 33 33 4 19 5 2 28 34 25 39 3 10 31 34 22 27 6 14 22 20 16 38 16 22 25 21 25 20 18 38 H H H S H H S H N H H N H H H H H H H S C S S H H C H S N H H C H N C C C C H C C C C C C C H 2.253 0.00 143 A 16.04 7.62 6.92 4.55 4.10 3.66 3.59 3.51 3.48 -3.42 3.41 2.99 2.90 2.72 -2.70 2.57 -2.52 2.47 2.40 2.31 2.27 -2.25 2.24 2.20 2.15 2.08 -2.00 1.81 -1.71 1.68 1.63 -1.61 1.51 1.38 1.37 1.30 -1.27 -1.25 -1.18 1.16 1.14 1.09 1.06 1.03 -1.01 5 1 1 1 1 2 2 2 1 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 3 4 3 1 2 3 2 2 1 2 4 4 3 1 1 3 2 1 2 S S S S S S S S S P:y S S P:y P:y P:z S P:y S S S S P:x P:z S P:z P:z P:z S S S S S S P:x P:y P:z S S P:x P:x S P:x P:x P:y P:x 1.214 -6.615 -6.615 -6.615 -6.615 2.508 2.508 2.508 -6.615 7.935 -6.615 -6.615 -6.984 -6.984 4.785 2.508 7.935 2.508 2.508 2.508 2.508 4.785 -5.256 -6.615 -6.984 -6.984 3.656 -5.116 10.220 -6.615 -13.850 10.220 -13.850 -6.984 -5.256 4.785 5.334 5.334 3.656 -5.256 -6.615 3.656 4.785 -5.256 7.935 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 1.33 1.33 0.00 2.00 0.00 1.00 2.00 0.00 2.00 1.33 0.67 0.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.67 0.00 1 27 28 26 31 27 35 31 29 6 35 36 4 2 22 36 10 26 28 29 30 16 14 37 4 2 2 1 14 30 14 20 20 2 14 17 3 5 4 20 32 2 23 20 6 Mn H H H H H H H H N H H S S C H N H H H H C C H S S S Mn C H C C C S C C S S S C H S C C N 2.449 0.00 144 A 14.50 13.98 -12.31 9.34 5.88 4.99 3.84 3.59 -3.42 3.34 3.33 3.18 3.07 3.07 2.85 2.77 2.75 -2.46 2.30 -2.02 1.92 1.80 -1.79 1.73 1.67 1.67 -1.58 1.56 1.53 1.48 1.42 1.41 1.35 1.32 1.28 1.24 1.23 -1.23 -1.16 -1.15 -1.08 1.02 1 1 2 2 1 1 1 1 2 2 2 1 2 2 1 1 2 3 5 2 1 2 2 2 2 1 2 2 2 1 4 2 1 2 3 1 1 2 3 2 3 1 S S P:x S S P:z S S P:y S P:z S P:x P:x P:y S S S S P:z S S P:z S S P:z P:x P:x P:z P:y S P:y P:z S S P:z P:z P:x P:z S S P:x -6.615 -6.615 4.785 2.508 -6.615 -5.256 -6.615 -6.615 4.785 2.508 4.785 -6.615 4.785 4.785 -5.256 -6.615 2.508 10.220 1.214 4.785 -6.615 2.508 4.785 2.508 -13.850 -5.256 4.785 4.785 4.785 -5.256 -5.116 4.785 -5.256 -13.850 41.177 -5.256 -5.256 4.785 3.656 2.508 14.174 -5.256 1.00 1.00 0.00 0.00 1.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 0.67 0.00 0.00 0.00 0.67 2.00 0.00 0.67 2.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.67 32 31 16 31 36 16 38 35 22 36 17 26 21 23 22 27 30 15 1 19 34 34 16 32 15 21 22 25 15 19 1 19 19 14 32 23 17 24 3 38 13 15 H H C H H C H H C H C H C C C H H C Mn C H H C H C C C C C C Mn C C C H C C C S H N C 2.473 0.00 145 A 14.87 -10.11 7.34 5.94 5.82 4.82 4.70 4.51 4.19 3.80 3.74 -3.72 3.40 3.11 2.80 2.53 -2.38 2.11 1.95 1.89 1.74 1.74 1.72 1.66 1.60 1.45 1.41 -1.40 1.40 1.32 1.29 1.26 1.26 -1.18 1.17 1.14 -1.12 -1.11 1.11 1.09 1.06 1.05 1 2 1 1 1 2 1 2 1 1 2 2 2 2 2 1 3 2 1 2 2 2 1 2 1 2 1 2 2 2 3 1 1 4 2 2 3 2 1 5 2 2 S P:x S S P:x S P:y S S S P:z P:y S S P:z S S S P:x P:z S P:x S S S P:x S P:z P:y P:x S P:z P:z S P:z S S P:y P:y S S P:y -6.615 4.785 -6.615 -6.615 -5.256 2.508 -5.256 2.508 -6.615 -6.615 4.785 4.785 2.508 2.508 4.785 -6.615 10.220 2.508 -5.256 4.785 2.508 4.785 -6.615 -13.850 -6.615 4.785 -6.615 4.785 4.785 4.785 41.177 -5.256 -5.256 5.334 4.785 -13.850 10.220 4.785 -5.256 1.214 -13.850 -6.984 1.00 0.00 1.00 1.00 0.67 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 2.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 2.00 0.00 0.00 0.67 0.00 2.00 1.33 37 22 36 30 22 36 16 35 29 33 15 16 37 30 19 28 21 38 15 16 28 23 31 20 35 21 39 18 25 16 37 21 15 3 17 21 24 24 22 1 18 4 H C H H C H C H H H C C H H C H C H C C H C H C H C H C C C H C C S C C C C C Mn C S 2.598 0.00 146 A 18.28 15.54 8.27 8.00 -7.18 6.93 -6.43 -5.71 5.69 -4.87 2.72 2.50 2.36 2.28 1.97 1.91 1.79 1.79 -1.73 1.71 1.68 1.64 1.55 1.49 -1.48 1.48 1.43 1.37 1.36 -1.26 1.18 1.17 1.16 1.14 1.13 1.12 1.10 1.02 1 1 1 1 2 2 2 2 2 2 1 1 1 1 2 1 1 1 3 1 2 1 1 1 3 2 1 1 1 2 1 1 1 3 1 2 1 1 S S S S P:y S P:x P:y S P:z P:y S P:x P:y S S S S P:z S P:z P:z P:y P:z P:x S P:z D:z2 P:z P:x P:y P:y P:x P:y P:y P:z P:y S -6.615 -6.615 -6.615 -6.615 4.785 2.508 4.785 4.785 2.508 4.785 -5.256 -6.615 -5.256 -5.256 2.508 -6.615 -6.615 -6.615 3.656 -6.615 4.785 -5.256 -5.256 -5.256 3.656 2.508 -5.256 11.731 -5.256 4.785 -5.256 -5.256 -5.256 3.656 -5.256 4.785 -5.256 -6.615 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 0.67 0.67 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 0.67 0.67 0.00 0.00 0.67 0.00 0.67 0.00 0.67 0.67 0.67 0.00 0.67 0.00 0.67 1.00 36 31 35 30 22 36 22 16 31 16 22 37 22 16 39 26 29 32 3 33 15 16 25 25 5 34 21 3 23 16 23 19 15 2 21 17 17 38 H H H H C H C C H C C H C C H H H H S H C C C C S H C S C C C C C S C C C H -23.411 1.00 54 A 37.07 10.40 9.55 6.89 6.62 5.10 3.38 2.75 2.58 -2.00 1.47 1.34 1.28 1.27 1.03 2 2 2 1 1 2 2 1 1 2 2 1 2 2 1 S S S S S S S P:z P:z P:z S P:z S S P:z -18.727 -13.850 -18.727 -6.615 -6.615 -18.727 -13.850 -7.106 -5.256 4.785 -13.850 -7.106 -18.727 -18.727 -5.256 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 0.67 0.00 2.00 1.00 2.00 2.00 0.67 6 14 8 27 26 10 15 7 14 14 20 6 9 12 17 N C N H H N C N C C C N N N C -23.407 1.00 55 A 37.06 10.29 9.66 6.85 6.62 5.09 3.45 3.01 2.58 -1.92 1.39 1.37 1.28 2 2 2 1 1 2 2 1 1 2 2 2 2 S S S S S S S P:x P:x P:x S S S -18.727 -13.850 -18.727 -6.615 -6.615 -18.727 -13.850 -7.106 -5.256 4.785 -13.850 -18.727 -18.727 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 0.67 0.00 2.00 2.00 2.00 10 20 12 28 29 6 21 11 20 20 14 8 13 N C N H H N C N C C C N N -21.048 1.00 56 A 11.14 8.25 7.77 5.71 5.46 4.03 3.48 3.31 2.53 2.29 2.16 2.03 1.89 1.87 1.74 1.73 1.71 1.71 1.66 1.60 1.58 1.57 1.51 1.50 1.49 1.35 1.24 1.20 1.15 1.13 1.13 1.10 1.07 2 2 2 2 2 2 1 1 2 2 1 2 2 1 1 2 1 2 1 1 2 2 1 1 2 1 2 1 2 1 2 1 1 S S S S S S P:z P:x S S P:z S S P:y P:y S P:z S S P:x S S P:z P:x S P:x S S S P:y S S P:y -13.850 -13.850 -18.727 -18.727 -18.727 -18.727 -7.106 -7.106 -13.850 -13.850 -5.256 -18.727 -13.850 -7.106 -7.106 -13.850 -5.256 -13.850 -6.615 -5.256 -13.850 -13.850 -7.106 -7.106 -18.727 -5.256 -13.850 -6.615 -13.850 -5.256 -13.850 -6.615 -7.106 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 0.67 2.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 0.67 2.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 2.00 0.67 2.00 1.00 1.00 15 21 7 11 6 10 8 12 17 18 17 8 23 8 12 24 14 14 27 20 19 16 9 8 12 23 20 28 22 14 25 26 7 C C N N N N N N C C C N C N N C C C H C C C N N N C C H C C C H N -21.037 1.00 57 A 11.02 8.10 7.84 5.79 5.47 4.32 4.04 2.49 2.46 2.41 2.19 2.17 2.05 1.89 1.75 1.75 1.67 1.64 1.63 1.61 1.59 1.51 1.47 1.33 1.30 1.25 1.25 1.22 1.20 1.20 1.11 1.09 1.06 1.02 2 2 2 2 2 1 2 1 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 1 2 1 1 1 2 2 1 1 1 1 S S S S S P:x S P:y P:z S P:x S S P:x S S S S S P:z S S P:y P:y S P:z P:y S S S S P:x P:x P:z -13.850 -13.850 -18.727 -18.727 -18.727 -7.106 -18.727 -7.106 -7.106 -13.850 -5.256 -13.850 -18.727 -5.256 -13.850 -13.850 -6.615 -13.850 -13.850 -5.256 -13.850 -18.727 -7.106 -5.256 -13.850 -5.256 -7.106 -6.615 -13.850 -13.850 -6.615 -7.106 -7.106 -7.106 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 1.00 2.00 2.00 0.67 2.00 2.00 1.00 0.67 2.00 0.67 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 21 15 11 7 10 12 6 12 8 23 20 24 12 23 17 20 28 25 22 17 18 8 8 20 14 14 11 27 16 19 29 8 13 9 C C N N N N N N N C C C N C C C H C C C C N N C C C N H C C H N N N -20.256 1.00 58 A 23.80 22.08 8.07 7.86 7.47 7.29 2.65 2.47 1.66 1.62 1.31 1.27 1.22 3 3 2 2 2 2 1 1 1 1 1 1 1 S S S S S S P:y P:y P:x P:x S P:z S -17.248 -17.248 -18.727 -13.850 -18.727 -13.850 -5.256 -5.256 -5.256 -5.256 -6.615 -5.256 -6.615 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 3 5 9 19 13 25 23 17 17 24 34 18 39 S S N C N C C C C C H C H -20.185 1.00 59 A 24.19 22.45 8.24 7.92 7.66 7.35 2.71 2.14 1.60 1.59 1.30 1.21 1.05 3 3 2 2 2 2 1 1 1 1 1 1 1 S S S S S S P:y P:y P:x P:x S S P:z -17.248 -17.248 -18.727 -13.850 -18.727 -13.850 -5.256 -5.256 -5.256 -5.256 -6.615 -6.615 -5.256 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 5 3 13 25 9 19 23 17 17 24 39 34 18 S S N C N C C C C C H H C -18.897 1.00 60 A 8.55 8.28 6.51 4.88 4.71 4.17 4.03 3.68 3.64 3.27 2.67 2.31 2.09 2.02 1.97 1.92 1.63 1.59 1.52 1.45 1.44 1.14 1.13 1.13 1.11 2 2 2 2 2 1 2 2 2 3 1 2 2 1 2 3 1 1 2 3 1 1 2 1 1 S S S S S P:z S S S S P:z S S S S S P:x P:x P:z S S S S P:y P:z -13.850 -13.850 -13.850 -13.850 -13.850 -7.106 -18.727 -13.850 -13.850 -17.248 -5.256 -18.727 -13.850 -6.615 -18.727 -17.248 -5.256 -7.106 -6.984 -17.248 -6.615 -6.615 -18.727 -7.106 -7.106 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 1.00 2.00 2.00 0.67 1.00 1.33 2.00 1.00 1.00 2.00 1.00 1.00 18 17 19 24 23 9 8 25 14 2 15 12 20 33 6 4 21 13 3 3 34 38 10 7 7 C C C C C N N C C S C N C H N S C N S S H H N N N -18.888 1.00 61 A 8.68 8.39 6.74 5.03 4.83 4.11 3.88 3.60 3.22 2.97 2.47 2.37 2.32 2.10 2.07 1.97 1.88 1.67 1.66 1.60 1.53 1.52 1.38 1.35 1.22 1.12 2 2 2 2 2 2 2 2 1 3 1 2 1 1 2 2 1 1 3 1 1 1 3 2 1 2 S S S S S S S S P:x S P:x S P:z S S S P:z P:z S P:x P:y S S P:x S S -13.850 -13.850 -13.850 -13.850 -13.850 -18.727 -13.850 -13.850 -5.256 -17.248 -7.106 -18.727 -7.106 -6.615 -13.850 -18.727 -7.106 -5.256 -17.248 -7.106 -7.106 -6.615 -17.248 -6.984 -6.615 -18.727 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 2.00 1.33 1.00 2.00 24 23 25 18 17 12 19 20 21 4 13 8 9 38 14 10 13 15 2 11 11 39 5 5 33 6 C C C C C N C C C S N N N H C N N C S N N H S S H N -18.101 1.00 62 A 15.31 11.75 4.79 4.74 4.73 3.66 3.64 3.64 3.33 2.90 2.75 2.53 2.41 2.17 2.03 2.02 1.95 1.68 1.52 1.46 1.42 1.32 1.29 1.15 2 2 1 1 1 1 1 1 2 2 3 2 1 2 1 3 3 2 3 1 1 2 1 2 S S S S S S S S S S S S P:y S P:y S S S S P:z P:z S P:x S -13.850 -13.850 -6.615 -6.615 -6.615 -6.615 -6.615 -6.615 -13.850 -13.850 -17.248 -13.850 -5.256 -13.850 -5.256 -17.248 -17.248 -18.727 -17.248 -5.256 -7.106 -18.727 -5.256 -13.850 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 0.67 1.00 2.00 0.67 2.00 16 22 32 31 30 37 36 35 15 18 2 21 15 24 21 3 4 8 5 21 9 12 15 14 C C H H H H H H C C S C C C C S S N S C N N C C -18.093 1.00 63 A 14.93 11.30 4.74 4.73 4.62 3.59 3.59 3.49 3.22 3.11 2.95 2.44 2.40 2.39 2.28 2.13 1.93 1.65 1.62 1.53 1.15 1.15 1.11 2 2 1 1 1 1 1 1 2 2 3 2 1 2 3 3 1 1 3 2 2 2 1 S S S S S S S S S S S S P:y S S S P:z P:y S S S S P:z -13.850 -13.850 -6.615 -6.615 -6.615 -6.615 -6.615 -6.615 -13.850 -13.850 -17.248 -13.850 -5.256 -13.850 -17.248 -17.248 -5.256 -5.256 -17.248 -18.727 -13.850 -18.727 -7.106 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 1.00 22 16 35 37 36 32 30 31 21 24 4 15 21 18 2 5 21 15 3 12 20 8 9 C C H H H H H H C C S C C C S S C C S N C N N -17.818 1.00 64 A 26.40 25.32 4.34 4.08 3.19 3.04 2.15 2.14 1.97 1.94 1.89 1.44 1.40 1.36 1.35 1.33 3 3 1 1 2 2 1 2 2 1 4 2 2 2 2 1 S S P:y P:y S S P:z S S P:x S S S S S P:z -17.248 -17.248 -5.256 -5.256 -18.727 -18.727 -5.256 -13.850 -13.850 -5.256 -5.116 -18.727 -13.850 -13.850 -18.727 -7.106 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 1.00 2 4 20 14 7 11 20 16 22 14 1 8 14 20 12 8 S S C C N N C C C C Mn N C C N N -17.661 1.00 65 A 25.49 24.29 4.79 4.05 3.01 2.87 2.10 2.04 1.95 1.78 1.74 1.66 1.17 1.11 1.02 3 3 1 1 2 2 1 2 2 1 2 2 2 2 1 S S P:y P:y S S P:z S S P:x S S S S P:x -17.248 -17.248 -5.256 -5.256 -18.727 -18.727 -5.256 -13.850 -13.850 -5.256 -13.850 -13.850 -18.727 -18.727 -7.106 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 1.00 4 2 20 14 11 7 20 22 16 14 20 14 12 8 12 S S C C N N C C C C C C N N N -16.146 1.00 66 A 4.38 3.84 3.73 3.35 3.33 3.27 3.16 3.08 2.55 2.50 2.40 2.32 2.21 2.18 1.99 1.86 1.76 1.71 1.64 1.55 1.48 1.47 1.42 1.41 1.41 1.37 1.23 1.21 1.17 1.10 1.09 1.05 1.05 1.04 1.02 1.01 1 3 2 1 1 3 2 1 1 1 1 2 1 1 2 3 1 2 2 3 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 P:z S S P:z P:x S S P:x P:z P:z P:z S P:x P:x S S S S S S S S P:x P:x S S P:z S S P:y S P:y S S S S -5.256 -17.248 -13.850 -7.106 -5.256 -17.248 -13.850 -7.106 -5.256 -7.106 -5.256 -13.850 -5.256 -7.106 -13.850 -17.248 -6.615 -13.850 -13.850 -17.248 -6.615 -13.850 -5.256 -7.106 -13.850 -13.850 -7.106 -6.615 -13.850 -7.106 -6.615 -5.256 -18.727 -6.615 -6.615 -13.850 0.67 2.00 2.00 1.00 0.67 2.00 2.00 1.00 0.67 1.00 0.67 2.00 0.67 1.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 0.67 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 17 3 19 7 23 5 25 11 15 8 18 15 24 12 21 2 34 16 14 4 39 22 21 10 20 17 6 27 23 11 30 14 9 32 28 18 C S C N C S C N C N C C C N C S H C C S H C C N C C N H C N H C N H H C -16.122 1.00 67 A 4.12 3.90 3.87 3.77 3.60 3.33 3.02 2.99 2.56 2.56 2.39 2.25 2.23 2.16 2.06 2.00 1.86 1.82 1.73 1.59 1.52 1.45 1.39 1.35 1.24 1.24 1.22 1.21 1.16 1.16 1.03 1.03 1.00 1 2 1 1 3 2 3 1 1 1 3 1 1 2 3 1 1 2 1 1 1 2 2 1 1 2 1 2 2 1 2 1 2 P:x S P:x P:z S S S P:z P:x P:x S P:z P:z S S P:z S S P:x S P:x S S P:y P:y S S S S P:y S S S -5.256 -13.850 -7.106 -5.256 -17.248 -13.850 -17.248 -7.106 -7.106 -5.256 -17.248 -7.106 -5.256 -13.850 -17.248 -5.256 -6.615 -13.850 -5.256 -6.615 -7.106 -13.850 -13.850 -7.106 -5.256 -13.850 -6.615 -13.850 -13.850 -5.256 -13.850 -6.615 -18.727 0.67 2.00 1.00 0.67 2.00 2.00 2.00 1.00 1.00 0.67 2.00 1.00 0.67 2.00 2.00 0.67 1.00 2.00 0.67 1.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 2.00 2.00 0.67 2.00 1.00 2.00 23 25 11 17 5 19 3 7 12 24 4 8 15 21 2 18 39 15 21 34 10 22 20 11 20 23 28 16 14 14 17 27 13 C C N C S C S N N C S N C C S C H C C H N C C N C C H C C C C H N -14.710 1.00 68 A 6.63 5.46 5.33 4.31 4.23 4.00 3.99 3.90 3.88 3.61 3.55 3.53 3.46 3.36 2.49 2.33 2.28 2.06 2.04 1.75 1.72 1.45 1.42 1.36 1 2 2 1 1 1 2 2 1 1 1 1 2 1 2 3 3 1 1 1 1 1 1 1 P:z S S S S S S S S P:x P:y P:z P:z P:y P:x S S P:z P:y P:y P:x P:y P:y P:x -7.106 -13.850 -13.850 -6.615 -6.615 -6.615 -13.850 -13.850 -6.615 -7.106 -5.256 -7.106 -6.984 -5.256 -6.984 -17.248 -17.248 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 1.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 1.33 0.67 1.33 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 9 19 25 33 38 34 18 24 39 13 23 13 3 17 5 3 5 23 24 18 17 9 13 18 N C C H H H C C H N C N S C S S S C C C C N N C -14.683 1.00 69 A 6.88 5.72 5.59 4.41 4.36 4.25 4.14 4.04 3.89 3.80 3.57 3.09 3.08 2.67 2.67 2.41 2.33 2.28 2.11 2.07 1.75 1.39 1.33 1.22 1.00 1 2 2 1 1 1 1 1 2 2 2 1 1 2 1 1 3 3 1 1 1 1 1 1 2 P:z S S P:x S S S S S S P:z P:z P:y P:x P:y P:z S S P:y P:x P:y P:y P:y P:x P:z -7.106 -13.850 -13.850 -7.106 -6.615 -6.615 -6.615 -6.615 -13.850 -13.850 -6.984 -7.106 -5.256 -6.984 -5.256 -5.256 -17.248 -17.248 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -6.984 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.33 1.00 0.67 1.33 0.67 0.67 2.00 2.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 9 25 19 13 39 34 38 33 24 18 3 13 23 5 17 23 5 3 24 17 18 9 13 18 5 N C C N H H H H C C S N C S C C S S C C C N N C S -14.401 1.00 70 A 9.97 6.33 4.35 3.30 3.06 2.98 2.81 2.66 2.59 2.36 2.28 2.08 2.03 2.01 2.00 1.87 1.83 1.78 1.54 1.50 1.42 1.41 1.31 1.25 1.23 1.17 1.16 1.13 1.02 1 1 2 2 1 1 1 2 1 2 3 1 3 1 2 1 1 1 1 2 1 3 1 3 1 2 1 1 1 P:z P:x S S P:z S P:z S P:z P:z S P:x S P:x S S P:y P:z S P:x P:z S P:x S P:y S P:y P:x P:y -7.106 -7.106 -13.850 -13.850 -5.256 -6.615 -5.256 -13.850 -7.106 -6.984 -17.248 -7.106 -17.248 -5.256 -13.850 -6.615 -5.256 -7.106 -6.615 -6.984 -5.256 -17.248 -5.256 -17.248 -5.256 -18.727 -5.256 -5.256 -7.106 1.00 1.00 2.00 2.00 0.67 1.00 0.67 2.00 1.00 1.33 2.00 1.00 2.00 0.67 2.00 1.00 0.67 1.00 1.00 1.33 0.67 2.00 0.67 2.00 0.67 2.00 0.67 0.67 1.00 6 10 17 14 14 27 15 23 8 3 3 12 2 21 20 28 19 7 26 5 18 5 20 4 25 9 15 19 6 N N C C C H C C N S S N S C C H C N H S C S C S C N C C N -14.396 1.00 71 A 10.69 6.31 4.30 3.49 3.40 2.94 2.91 2.64 2.35 2.20 2.20 2.09 2.02 1.95 1.84 1.78 1.70 1.60 1.52 1.50 1.48 1.44 1.39 1.38 1.33 1.21 1.21 1.14 1.06 1.03 1 1 2 1 2 1 1 2 2 1 3 2 3 1 1 1 1 1 1 1 1 1 1 2 3 1 3 2 1 1 P:x P:z S P:x S P:x S S P:x P:x S S S P:y P:z S P:z S P:y P:x P:z P:y P:x P:z S P:z S S P:y P:z -7.106 -7.106 -13.850 -5.256 -13.850 -7.106 -6.615 -13.850 -6.984 -5.256 -17.248 -13.850 -17.248 -5.256 -5.256 -6.615 -5.256 -6.615 -5.256 -5.256 -7.106 -7.106 -7.106 -6.984 -17.248 -5.256 -17.248 -18.727 -5.256 -7.106 1.00 1.00 2.00 0.67 2.00 1.00 1.00 2.00 1.33 0.67 2.00 2.00 2.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.33 2.00 0.67 2.00 2.00 0.67 1.00 10 6 23 21 20 12 28 17 5 20 5 14 4 25 14 27 15 29 21 24 8 12 11 3 3 25 2 13 19 7 N N C C C N H C S C S C S C C H C H C C N N N S S C S N C N -13.531 1.00 72 A 6.13 5.36 5.29 4.01 3.56 3.36 3.32 3.14 2.85 2.37 1.99 1.95 1.88 1.82 1.78 1.73 1.71 1.55 1.50 1.48 1.48 1.47 1.46 1.45 1.42 1.29 1.28 1.28 1.24 1.24 1.23 1.15 1.12 1.02 1.01 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 3 3 1 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 2 P:z S S P:y P:y P:z P:x P:y P:y P:y S S P:x P:z P:x S S P:y P:z P:y P:x P:y P:x P:z P:x P:y P:y P:x S P:x S P:x P:x P:x P:z -7.106 -6.615 -6.615 -7.106 -7.106 -7.106 -7.106 -7.106 -7.106 -5.256 -17.248 -17.248 -7.106 -7.106 -7.106 -17.248 -17.248 -5.256 -6.984 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -18.727 -5.256 -18.727 -6.984 -7.106 -5.256 -6.984 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 2.00 1.00 1.00 1.00 2.00 2.00 0.67 1.33 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 2.00 1.33 1.00 0.67 1.33 6 26 29 10 13 10 10 9 6 20 2 4 6 8 9 3 5 25 2 24 5 14 14 17 20 18 19 12 13 23 9 4 11 19 3 N H H N N N N N N C S S N N N S S C S C S C C C C C C N N C N S N C S -13.305 1.00 73 A 7.23 7.02 6.87 5.99 4.67 4.21 3.95 3.84 3.74 2.69 2.14 1.66 1.54 1.34 1.34 1.32 1.32 1.30 1.29 1.27 1.19 1.13 1.02 1.00 1 1 1 1 1 1 3 3 1 1 1 2 1 1 1 1 2 1 1 1 1 1 3 3 P:z S S P:y P:z P:y S S P:x P:x P:y P:x P:y P:x P:y P:x P:z P:x P:z P:y P:y P:y S S -7.106 -6.615 -6.615 -7.106 -7.106 -7.106 -17.248 -17.248 -7.106 -7.106 -5.256 -6.984 -5.256 -7.106 -5.256 -5.256 -6.984 -5.256 -7.106 -7.106 -5.256 -7.106 -17.248 -17.248 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.33 0.67 1.00 0.67 0.67 1.33 0.67 1.00 1.00 0.67 1.00 2.00 2.00 6 29 26 10 10 6 4 2 10 6 20 5 25 11 19 14 3 20 7 13 14 9 5 3 N H H N N N S S N N C S C N C C S C N N C N S S -12.951 1.00 74 A 7.61 7.47 4.12 3.90 3.58 3.37 3.22 3.14 3.02 2.96 2.80 2.78 2.74 2.57 2.39 2.25 2.03 2.00 1.89 1.47 1.45 1.42 1.39 1.30 1.21 1.18 1.17 1.17 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 P:y P:y S S S S P:z P:x P:y P:x S P:y S S S P:z P:z P:y P:y S P:y S P:y P:x S P:y P:x S P:x -7.106 -7.106 -6.615 -6.615 -6.615 -6.615 -7.106 -7.106 -7.106 -5.256 -6.615 -7.106 -6.615 -17.248 -17.248 -5.256 -5.256 -5.256 -5.256 -6.615 -7.106 -6.615 -7.106 -5.256 -18.727 -5.256 -5.256 -18.727 -5.256 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 2.00 0.67 6 10 26 29 27 28 10 6 13 25 34 9 39 2 4 19 17 24 18 33 12 38 8 23 9 25 21 13 19 N N H H H H N N N C H N H S S C C C C H N H N C N C C N C -12.914 1.00 75 A 5.60 5.41 3.75 3.70 3.70 3.29 3.06 2.69 2.57 2.56 2.55 2.53 2.30 2.30 2.26 2.20 2.14 2.13 2.13 1.88 1.83 1.78 1.68 1.61 1.60 1.55 1.49 1.26 1.24 1.21 1.19 1.16 1.15 1.14 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 2 1 1 3 1 1 1 3 P:y P:y S S P:x S S P:y P:z P:x P:x P:z S P:z P:x P:y S P:y P:y S S P:y P:y P:x P:x P:y P:x P:y S S S P:x P:z P:z S -7.106 -7.106 -6.615 -6.615 -5.256 -6.615 -6.615 -5.256 -5.256 -5.256 -7.106 -5.256 -6.615 -7.106 -7.106 -7.106 -6.615 -5.256 -5.256 -18.727 -18.727 -5.256 -7.106 -5.256 -5.256 -6.984 -6.984 -6.984 -6.615 -6.615 -17.248 -7.106 -7.106 -5.256 -17.248 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 2.00 0.67 1.00 0.67 0.67 1.33 1.33 1.33 1.00 1.00 2.00 1.00 1.00 0.67 2.00 10 6 39 34 25 28 27 25 19 23 9 17 29 10 6 13 26 19 24 13 9 18 9 19 18 5 5 3 38 33 4 13 13 24 2 N N H H C H H C C C N C H N N N H C C N N C N C C S S S H H S N N C S -12.498 1.00 76 A 5.25 4.85 3.98 3.84 3.77 3.61 3.53 3.21 3.14 3.11 3.08 3.02 2.37 2.30 2.07 1.98 1.96 1.80 1.69 1.66 1.61 1.32 1.24 1.19 -1.05 1.03 1.03 1.01 1.01 1.00 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 4 1 1 2 1 1 P:y P:y P:z S S S S P:y S P:z S P:y P:x P:z S D:yz S P:x S S P:z P:z P:z P:x S P:z S P:x S S -7.106 -7.106 -7.106 -18.727 -18.727 -13.850 -13.850 -5.256 -6.615 -7.106 -6.615 -5.256 -7.106 -5.256 -6.615 -7.005 -6.615 -5.256 -18.727 -18.727 -5.256 -7.106 -6.984 -5.256 -5.116 -5.256 -6.615 -6.984 -6.615 -6.615 1.00 1.00 1.00 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 2.00 2.00 0.67 1.00 1.33 0.67 2.00 0.67 1.00 1.33 1.00 1.00 12 8 12 8 12 15 21 22 31 8 36 16 8 22 33 1 38 16 7 11 18 9 3 24 1 15 32 5 35 30 N N N N N C C C H N H C N C H Mn H C N N C N S C Mn C H S H H -12.239 1.00 77 A 5.16 5.06 4.13 3.80 3.69 3.59 3.51 3.05 2.97 2.90 2.83 2.59 2.56 2.41 2.30 2.19 2.12 1.87 1.85 1.62 1.50 1.40 1.34 1.30 1.22 1.10 1.08 1.07 1.01 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 S S P:y P:y P:z S S S S S S P:y P:z P:z P:x P:y P:z P:z P:x P:x P:z P:x S S P:y P:z S S P:y -6.615 -6.615 -5.256 -5.256 -7.106 -13.850 -13.850 -18.727 -18.727 -6.615 -6.615 -7.106 -5.256 -5.256 -7.106 -7.106 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -18.727 -18.727 -7.106 -5.256 -6.615 -6.615 -7.106 1.00 1.00 0.67 0.67 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 2.00 1.00 0.67 1.00 1.00 1.00 38 33 22 16 12 21 15 12 8 36 31 12 18 22 8 8 8 9 13 16 24 24 11 7 6 16 37 32 10 H H C C N C C N N H H N C C N N N N N C C C N N N C H H N -11.913 1.00 78 A 5.79 5.46 4.61 4.21 4.14 3.79 3.56 3.17 3.08 3.06 3.04 2.95 2.58 2.53 2.47 2.43 2.04 2.01 1.96 1.70 1.43 1.40 1.29 1.18 1.12 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:z P:y S P:x P:z P:y S P:x P:x P:z S P:z P:y P:x P:y S S P:x S P:z P:z P:x P:z P:x P:y P:x -7.106 -7.106 -6.615 -7.106 -5.256 -7.106 -6.615 -5.256 -7.106 -5.256 -6.615 -7.106 -7.106 -7.106 -7.106 -6.615 -6.615 -5.256 -6.615 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -7.106 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 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 8 6 27 10 19 7 28 25 12 14 34 6 10 11 11 39 33 20 38 7 18 7 12 14 20 6 N N H N C N H C N C H N N N N H H C H N C N N C C N -11.897 1.00 79 A 5.44 5.32 5.16 4.48 4.00 3.85 3.59 3.50 3.41 3.39 3.26 3.00 2.98 2.96 2.74 2.72 2.47 1.86 1.46 1.24 1.18 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x S P:y P:y P:y P:x S S P:y P:x P:z P:x S P:z P:z P:z P:y P:z P:x S P:y -7.106 -7.106 -7.106 -6.615 -7.106 -7.106 -7.106 -5.256 -6.615 -6.615 -7.106 -5.256 -5.256 -7.106 -6.615 -5.256 -7.106 -7.106 -5.256 -7.106 -5.256 -6.615 -5.256 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 8 10 12 28 6 11 7 25 27 39 10 20 19 11 34 14 6 12 20 7 14 38 15 N N N H N N N C H H N C C N H C N N C N C H C -11.420 1.00 80 A 6.91 5.32 4.63 3.79 3.54 3.33 3.29 2.60 2.54 2.46 2.44 2.31 2.16 1.90 1.85 1.85 1.59 1.49 1.47 1.45 1.42 1.33 1.24 1.13 1.12 1.10 1.07 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 1 2 1 2 3 1 1 S S P:z P:z P:z P:y P:x P:x P:y P:z P:y P:x P:x P:x P:z P:y P:y S P:z S S P:x S S P:y S S S P:z -6.615 -6.615 -5.256 -5.256 -7.106 -7.106 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -7.106 -18.727 -5.256 -6.615 -17.248 -7.106 -6.615 -18.727 -5.256 -18.727 -17.248 -6.615 -5.256 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 2.00 0.67 1.00 2.00 1.00 1.00 2.00 0.67 2.00 2.00 1.00 0.67 33 38 18 16 9 12 8 22 8 7 15 24 21 13 15 21 6 7 24 30 3 11 27 11 17 8 5 28 17 H H C C N N N C N N C C C N C C N N C H S N H N C N S H C -11.353 1.00 81 A 5.78 4.76 4.36 3.35 3.26 3.19 2.82 2.62 2.53 2.39 2.34 2.31 2.28 2.14 1.87 1.78 1.78 1.77 1.73 1.69 1.61 1.48 1.41 1.39 1.35 1.33 1.31 1.29 1.12 1.11 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 3 3 S P:y S P:x P:x P:z P:x P:x P:z P:z P:y S P:z P:x P:z P:z S P:x S S P:z S P:z S S P:y P:y P:y P:y P:z S S -6.615 -7.106 -6.615 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -18.727 -7.106 -7.106 -5.256 -5.256 -18.727 -7.106 -6.615 -18.727 -7.106 -6.615 -7.106 -18.727 -6.615 -7.106 -7.106 -5.256 -5.256 -5.256 -17.248 -17.248 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 1.00 1.00 0.67 0.67 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 2.00 38 12 33 22 8 18 21 24 16 9 8 11 7 13 15 24 7 11 36 12 12 31 11 8 28 6 10 21 15 23 5 4 H N H C N C C C C N N N N N C C N N H N N H N N H N N C C C S S -11.201 1.00 82 A 5.47 4.94 4.89 4.71 4.67 4.37 4.27 3.82 2.92 2.85 2.83 2.67 2.66 2.52 2.44 2.31 2.11 2.04 1.99 1.96 1.94 1.93 1.85 1.80 1.65 1.52 1.52 1.43 1.37 1.34 1.33 1.22 1.19 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 P:z P:x P:z P:z P:x P:x P:x P:z P:y P:z P:y P:y P:y P:x P:y P:y P:y P:x P:y S P:z P:y S P:y S P:x P:x P:y P:z S P:x P:y P:y P:y -7.106 -5.256 -5.256 -7.106 -5.256 -7.106 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -7.106 -5.256 -6.615 -7.106 -7.106 -6.615 -7.106 -6.615 -5.256 -5.256 -6.984 -5.256 -6.615 -7.106 -6.984 -7.106 -7.106 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.33 0.67 1.00 1.00 1.33 1.00 1.00 12 15 21 13 17 8 9 23 8 22 23 21 17 16 9 15 16 7 22 35 11 13 32 12 37 18 23 3 24 30 12 5 7 11 N C C N C N N C N C C C C C N C C N C H N N H N H C C S C H N S N N -11.089 1.00 83 A 5.91 5.32 5.17 4.56 4.46 4.24 4.16 3.75 3.54 3.43 3.06 2.90 2.76 2.70 2.66 2.21 2.12 2.02 1.92 1.87 1.85 1.80 1.76 1.61 1.60 1.54 1.45 1.45 1.42 1.36 1.28 1.17 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 1 1 1 1 1 1 1 1 2 2 1 1 1 P:x P:y P:x P:x P:z P:x P:z P:z P:z P:y P:x P:y P:z S P:y S S P:x P:z S P:y P:x P:y P:y P:y P:x P:y P:y P:z P:x P:z P:y P:x P:x -5.256 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -7.106 -6.615 -5.256 -6.615 -6.615 -7.106 -5.256 -6.615 -5.256 -5.256 -7.106 -5.256 -7.106 -7.106 -5.256 -7.106 -7.106 -6.984 -6.984 -7.106 -5.256 -5.256 0.67 1.00 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 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 1.00 1.33 1.33 1.00 0.67 0.67 15 8 16 8 12 17 22 21 23 12 7 15 11 32 21 35 37 9 20 30 17 21 9 23 7 12 16 11 13 3 5 13 22 14 C N C N N C C C C N N C N H C H H N C H C C N C N N C N N S S N C C -10.446 1.00 84 A 5.95 4.58 4.12 4.10 3.92 3.43 3.29 2.91 2.86 2.82 2.63 2.59 2.47 2.38 2.24 2.20 2.13 2.11 2.05 1.97 1.82 1.79 1.79 1.69 1.54 1.49 1.49 1.30 1.25 1.24 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 P:y P:z P:x P:y P:x P:y P:x P:y P:z P:x P:x P:x P:y P:x P:x P:z P:z P:y S P:z P:y P:z P:z P:x P:z P:z P:x P:y P:z P:z P:y D:xz P:y -7.106 -7.106 -5.256 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -7.106 -7.106 -6.984 -5.256 -6.984 -7.106 -5.256 -7.106 -7.106 -6.615 -5.256 -5.256 -5.256 -7.106 -5.256 -6.984 -6.984 -5.256 -5.256 -5.256 -7.106 -5.256 -7.005 -7.106 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.33 0.67 1.33 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.33 0.67 0.67 0.67 1.00 0.67 1.00 1.00 9 13 18 13 9 7 14 14 24 7 8 3 17 2 6 23 11 11 34 19 19 20 12 20 4 5 17 25 25 10 23 1 8 N N C N N N C C C N N S C S N C N N H C C C N C S S C C C N C Mn N -10.284 1.00 85 A 12.57 10.90 5.59 5.58 5.34 3.15 2.84 2.57 2.22 1.73 1.53 1.53 1.48 1.47 1.40 1.37 1.32 1.20 1.19 1.17 1.03 1.02 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 2 1 1 S P:x P:x P:x P:x S P:z P:z P:x P:y P:x P:y P:x P:z P:x P:z P:x P:y P:x P:z S P:z -6.615 -5.256 -6.984 -7.106 -5.256 -6.615 -5.256 -5.256 -5.256 -6.984 -5.256 -6.984 -7.106 -6.984 4.785 -7.106 -7.106 -5.256 4.785 -6.984 -6.615 -7.106 1.00 0.67 1.33 1.00 0.67 1.00 0.67 0.67 0.67 1.33 0.67 1.33 1.00 1.33 0.00 1.00 1.00 0.67 0.00 1.33 1.00 1.00 39 25 5 13 23 34 20 19 21 4 22 5 10 3 23 11 11 24 24 5 36 9 H C S N C H C C C S C S N S C N N C C S H N -10.247 1.00 86 A 12.13 9.38 8.01 4.68 3.99 3.32 2.91 2.53 2.04 1.72 1.58 1.31 1.25 1.22 1.20 1.19 1.17 1.12 1.11 1.09 1.05 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 S P:z P:z S P:x P:z P:z P:x P:x P:z P:y P:z P:z P:z P:y P:z P:z P:z S P:x P:z -6.615 -5.256 -6.984 -6.615 -6.984 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 4.785 4.785 -7.106 -5.256 -5.256 -7.106 -5.256 -6.615 -5.256 -5.256 1.00 0.67 1.33 1.00 1.33 1.00 0.67 0.67 0.67 0.67 0.67 0.00 0.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 34 19 3 39 5 9 17 25 17 15 23 19 17 8 17 25 13 16 32 23 14 H C S H S N C C C C C C C N C C N C H C C -10.141 1.00 87 A 7.61 5.81 4.71 4.03 3.76 2.96 2.86 2.67 2.61 2.43 2.25 2.22 2.10 1.85 1.85 1.82 1.80 1.73 1.63 1.62 1.51 1.49 1.43 1.23 1.18 1.06 1.01 1 1 2 3 1 1 2 1 2 1 1 3 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 P:y P:y P:y S S P:z P:y S P:z P:z P:z S P:z S S S S P:x P:z P:z P:x P:y P:x P:z P:x S P:y -5.256 -5.256 -6.984 -17.248 -6.615 -5.256 -6.984 -6.615 -6.984 -5.256 -5.256 -17.248 -7.106 -6.615 -18.727 -13.850 -6.615 -6.984 -7.106 -6.984 -7.106 -5.256 -5.256 -5.256 -5.256 -18.727 -7.106 0.67 0.67 1.33 2.00 1.00 0.67 1.33 1.00 1.33 0.67 0.67 2.00 1.00 1.00 2.00 2.00 1.00 1.33 1.00 1.33 1.00 0.67 0.67 0.67 0.67 2.00 1.00 22 16 2 2 31 14 4 36 2 21 15 4 9 37 7 14 33 2 7 4 13 14 16 18 20 11 7 C C S S H C S H S C C S N H N C H S N S N C C C C N N -10.127 1.00 88 A 4.68 4.21 4.09 3.98 3.63 2.76 2.57 2.54 2.38 2.02 1.93 1.88 1.86 1.82 1.80 1.75 1.75 1.69 1.49 1.45 1.42 1.42 1.36 1.33 1.32 1.28 1.25 1.23 1.20 1.19 1.17 1.15 1.12 1.11 1.05 1.03 1.03 1.01 2 1 1 3 2 1 1 2 1 1 1 2 1 2 1 3 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 4 1 P:y P:z P:x S P:z P:z S P:x S P:z S S P:z S S S P:z P:z P:y P:y P:y P:y S P:x S P:z P:y P:z P:y P:x P:z S P:x P:y P:x S S P:y -6.984 -5.256 -5.256 -17.248 -6.984 -5.256 -6.615 -6.984 -6.615 -7.106 -6.615 -13.850 -7.106 -18.727 -6.615 -17.248 -6.984 -6.984 -6.984 -5.256 -5.256 -5.256 -6.615 -5.256 -6.615 -7.106 -5.256 -5.256 -7.106 -6.984 -7.106 -6.615 -6.984 -5.256 -7.106 -6.615 -5.116 -5.256 1.33 0.67 0.67 2.00 1.33 0.67 1.00 1.33 1.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 1.33 1.33 1.33 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.33 1.00 1.00 1.33 0.67 1.00 1.00 2.00 0.67 4 22 16 4 4 20 38 5 36 13 30 20 11 11 39 2 2 3 2 23 14 22 34 20 33 7 21 14 10 4 9 29 2 15 11 35 1 20 S C C S S C H S H N H C N N H S S S S C C C H C H N C C N S N H S C N H Mn C -10.044 1.00 89 A 7.36 4.93 4.34 3.53 3.44 3.42 3.18 3.10 3.05 3.04 2.92 2.80 2.73 2.73 2.61 2.47 2.39 2.36 2.33 2.31 1.76 1.75 1.74 1.70 1.67 1.62 1.46 1.34 1.33 1.29 1.25 1.21 1.02 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 P:x P:z P:x P:x P:x P:y P:y P:z P:x P:x P:y P:z P:y P:z P:z P:z P:y P:x P:z P:y P:y P:y P:x P:x P:y P:z P:x P:x P:x P:z P:y P:y P:y -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -6.984 -7.106 -7.106 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -7.106 -5.256 -6.984 -7.106 -7.106 -5.256 -6.984 -7.106 -5.256 -5.256 -5.256 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.33 0.67 1.33 1.00 1.00 0.67 0.67 1.33 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 1.00 1.00 0.67 1.33 1.00 0.67 0.67 0.67 9 13 7 19 17 18 17 23 3 14 3 11 9 25 20 5 23 18 24 13 11 24 8 16 5 10 6 20 5 12 19 14 25 N N N C C C C C S C S N N C C S C C C N N C N C S N N C S N C C C -9.847 1.00 90 A 12.20 9.08 8.15 6.76 6.61 4.51 4.46 4.06 3.95 2.50 2.34 2.18 1.97 1.86 1.66 1.39 1.24 1.21 1.16 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 S P:z S P:z P:y P:x P:z P:z P:y P:x P:y P:y P:y S P:x P:z P:x P:z P:z S P:y -6.615 -5.256 -6.615 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 -7.106 -5.256 -7.106 -6.615 -7.106 -5.256 -5.256 -6.984 -7.106 -6.615 -6.984 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.33 1.00 1.00 1.33 37 22 35 20 22 22 11 10 16 20 10 20 11 32 7 21 14 4 12 30 2 H C H C C C N N C C N C N H N C C S N H S -9.842 1.00 91 A 11.55 9.89 9.46 8.53 6.58 5.31 4.86 4.37 4.32 2.30 1.74 1.59 1.44 1.38 1.33 1.16 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S P:y P:x S P:x P:x P:x P:z P:y S P:y S P:y P:x P:x P:x P:y -6.615 -5.256 -5.256 -6.615 -5.256 -7.106 -7.106 -5.256 -5.256 -6.615 -7.106 -6.615 -7.106 -7.106 -7.106 -6.984 -7.106 1.00 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 1.00 1.33 1.00 30 16 16 32 14 7 6 22 14 35 7 37 6 9 8 2 11 H C C H C N N C C H N H N N N S N -9.590 1.00 92 A 11.07 4.43 4.32 4.11 4.08 3.29 2.83 2.64 2.53 2.32 2.28 2.17 2.05 2.00 1.92 1.72 1.62 1.58 1.58 1.48 1.45 1.39 1.21 1.18 1.15 1.05 1.03 1.01 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 3 1 1 1 1 2 P:z P:z P:z P:x S S S S P:z P:y P:z P:z P:z P:x P:z P:y P:x P:y S P:x S P:z S P:x P:z P:z P:x P:z -5.256 -6.984 -5.256 -5.256 -6.615 -6.615 -6.615 -6.615 -5.256 -5.256 -7.106 4.785 -5.256 -5.256 -6.984 -5.256 -6.984 -6.984 -6.615 -7.106 -13.850 -5.256 -17.248 -5.256 -5.256 -5.256 -5.256 4.785 0.67 1.33 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.00 0.67 0.67 1.33 0.67 1.33 1.33 1.00 1.00 2.00 0.67 2.00 0.67 0.67 0.67 0.67 0.00 16 3 15 22 30 32 31 35 22 19 9 15 17 21 5 25 5 3 37 13 17 21 3 23 25 19 19 17 C S C C H H H H C C N C C C S C S S H N C C S C C C C C -9.575 1.00 93 A 13.35 11.10 6.87 6.16 4.32 3.27 3.09 2.38 2.21 2.08 2.05 1.80 1.76 1.67 1.56 1.50 1.48 1.40 1.34 1.26 1.22 1.17 1.05 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 3 2 1 1 1 2 1 1 P:x S P:z S S P:z P:y S P:z S S P:z P:z P:x P:x S S P:y P:z P:y P:z P:z P:x -5.256 -6.615 -5.256 -6.615 -6.615 -6.984 -6.984 -6.615 -5.256 -6.615 -6.615 -6.984 -5.256 4.785 -5.256 -17.248 -13.850 -5.256 -5.256 -5.256 4.785 -5.256 -5.256 0.67 1.00 0.67 1.00 1.00 1.33 1.33 1.00 0.67 1.00 1.00 1.33 0.67 0.00 0.67 2.00 2.00 0.67 0.67 0.67 0.00 0.67 0.67 22 36 16 35 37 5 5 30 15 31 32 3 22 21 21 5 23 25 25 22 15 17 23 C H C H H S S H C H H S C C C S C C C C C C C -9.540 1.00 94 A 13.56 6.59 6.02 5.63 5.38 3.81 3.34 3.13 2.84 2.65 2.56 2.26 1.49 1.43 1.41 1.41 1.24 1.16 1.12 1.12 1.10 1.07 1.04 1.02 1.02 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 S S P:x P:y P:y P:y P:z P:z P:y S P:x P:z P:y P:y P:x P:y P:z P:y P:x P:z P:x P:y P:x P:x P:x -6.615 -6.615 -5.256 -5.256 -7.106 -5.256 -5.256 -6.984 -7.106 -6.615 -6.984 -7.106 -7.106 -6.984 -7.106 -7.106 -5.256 4.785 -7.106 -6.984 -5.256 4.785 -5.256 -6.984 -7.106 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 0.67 0.00 1.00 1.33 0.67 0.00 0.67 1.33 1.00 31 36 16 22 8 16 16 2 12 32 4 12 13 3 13 9 22 21 8 4 22 15 14 3 9 H H C C N C C S N H S N N S N N C C N S C C C S N -9.190 1.00 95 A 5.45 5.10 4.94 4.86 3.73 2.98 2.92 2.87 2.71 2.52 2.22 2.18 2.14 2.00 1.95 1.94 1.80 1.64 1.63 1.50 1.47 1.47 1.44 1.36 1.17 1.02 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 3 1 1 1 3 1 1 2 S P:y P:y S P:z P:z P:y P:y P:z P:x P:y P:x P:y P:y P:z P:y S P:x S P:z S P:x S P:x P:x P:z -6.615 -6.984 -6.984 -6.615 -5.256 -6.984 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -7.106 -6.615 -6.984 -17.248 -5.256 -6.615 -7.106 -17.248 -5.256 -5.256 -6.984 1.00 1.33 1.33 1.00 0.67 1.33 0.67 0.67 1.33 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.33 2.00 0.67 1.00 1.00 2.00 0.67 0.67 1.33 33 3 5 38 16 3 24 18 5 22 19 19 25 13 25 9 30 3 3 17 35 9 5 18 23 4 H S S H C S C C S C C C C N C N H S S C H N S C C S -9.169 1.00 96 A 6.24 5.64 5.16 5.01 4.16 3.97 3.57 3.38 3.38 3.28 3.20 2.55 2.34 2.17 2.14 2.07 1.99 1.83 1.66 1.66 1.65 1.52 1.42 1.37 1.35 1.34 1.18 1.18 1.09 2 1 1 2 2 1 2 1 2 1 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 2 2 P:z S S P:y P:y P:y P:x P:y P:z P:x P:y P:y P:z P:y S P:x S S S P:z P:y P:z S S P:x P:z P:x S S -6.984 -6.615 -6.615 -6.984 -6.984 -5.256 -6.984 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -7.106 -17.248 -5.256 -17.248 -6.615 -6.615 -5.256 -7.106 -5.256 -6.615 -6.615 -5.256 -5.256 -7.106 -18.727 -18.727 1.33 1.00 1.00 1.33 1.33 0.67 1.33 0.67 1.33 0.67 0.67 0.67 0.67 1.00 2.00 0.67 2.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 2.00 2.00 5 38 33 5 3 25 3 19 3 22 24 18 16 13 5 18 3 36 31 24 9 25 37 32 19 17 9 13 9 S H H S S C S C S C C C C N S C S H H C N C H H C C N N N -8.836 1.00 97 A 8.92 6.43 5.97 3.65 3.63 3.44 3.28 3.22 3.19 2.97 2.85 2.25 1.96 1.81 1.81 1.72 1.65 1.58 1.37 1.37 1.18 1.15 1.14 1.10 1.08 1.04 1.03 1.02 1 1 2 1 1 2 1 1 2 1 1 1 2 2 2 1 2 1 1 1 1 3 1 1 1 1 3 1 P:y P:y P:z S P:z P:z P:y S P:x P:y P:x P:y S S P:y P:y P:y P:y P:z P:x P:z S P:y P:y P:x P:z S P:z -7.106 -7.106 -6.984 -6.615 -7.106 -6.984 -5.256 -6.615 -6.984 -5.256 -5.256 -5.256 -18.727 -18.727 -6.984 -7.106 -6.984 -5.256 -7.106 -7.106 -5.256 -17.248 -7.106 -5.256 -5.256 -7.106 -17.248 -5.256 1.00 1.00 1.33 1.00 1.00 1.33 0.67 1.00 1.33 0.67 0.67 0.67 2.00 2.00 1.33 1.00 1.33 0.67 1.00 1.00 0.67 2.00 1.00 0.67 0.67 1.00 2.00 0.67 8 12 2 36 12 4 22 31 4 14 16 20 12 8 4 7 2 16 8 6 22 2 11 21 15 11 4 21 N N S H N S C H S C C C N N S N S C N N C S N C C N S C -8.539 1.00 98 A 7.48 5.64 5.38 4.44 4.36 4.08 3.58 3.44 3.35 3.24 2.81 2.44 2.16 1.85 1.78 1.74 1.68 1.67 1.56 1.28 1.17 1.15 1.12 1.12 1.10 1.04 1.01 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 2 1 3 1 1 1 3 1 P:x P:z P:y P:z P:y P:x P:y P:z P:x P:x P:y P:x P:z P:y D:yz P:x P:x P:z P:y P:y D:xz S D:xy P:y P:x S P:y -6.984 -6.984 -7.106 -7.106 -7.106 -7.106 -6.984 -7.106 -7.106 -7.106 -6.984 -6.984 -5.256 -7.106 -7.005 -7.106 -5.256 -7.106 -6.984 -6.984 -7.005 -17.248 -7.005 -5.256 -5.256 -17.248 -5.256 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 0.67 1.00 1.00 1.00 0.67 1.00 1.33 1.33 1.00 2.00 1.00 0.67 0.67 2.00 0.67 3 5 13 12 9 13 5 10 9 8 3 5 20 10 1 6 25 9 2 4 1 5 1 22 14 3 16 S S N N N N S N N N S S C N Mn N C N S S Mn S Mn C C S C -8.448 1.00 99 A 11.68 10.49 5.22 4.40 4.23 4.00 3.69 2.78 2.52 2.21 2.19 2.15 1.95 1.94 1.83 1.81 1.58 1.54 1.48 1.35 1.32 1.30 1.05 1.01 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 P:x P:x P:x P:y P:y P:z P:y P:z S P:y P:z P:y P:y P:y P:y S P:x P:y P:x P:y P:y P:x P:y P:x -7.106 -7.106 -5.256 -7.106 -7.106 -7.106 -6.984 -7.106 -6.615 -7.106 -5.256 -5.256 -5.256 -7.106 -5.256 -6.615 -5.256 -6.984 -5.256 -5.256 -7.106 -5.256 -6.984 -5.256 1.00 1.00 0.67 1.00 1.00 1.00 1.33 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.33 0.67 0.67 1.00 0.67 1.33 0.67 8 6 14 6 8 12 3 10 32 9 20 15 16 10 14 30 15 5 16 19 13 18 2 19 N N C N N N S N H N C C C N C H C S C C N C S C -8.387 1.00 100 A 8.16 7.95 6.10 4.66 3.78 3.41 3.13 2.96 2.84 2.61 2.43 2.32 2.30 2.24 2.11 1.88 1.87 1.73 1.72 1.66 1.49 1.36 1.30 1.12 1.04 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 P:z P:y P:z P:y P:y P:y P:z P:y P:y S P:y P:x P:z P:z P:x P:y P:z P:x P:x S P:x P:z P:x P:x P:x -7.106 -7.106 -7.106 -6.984 -6.984 -7.106 -6.984 -7.106 -7.106 -6.615 -7.106 -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -7.106 -7.106 -6.615 -6.984 -5.256 -6.984 -5.256 -7.106 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.33 0.67 1.33 0.67 1.00 10 12 12 5 3 10 4 8 13 37 9 20 22 21 6 20 20 12 8 35 2 25 3 21 9 N N N S S N S N N H N C C C N C C N N H S C S C N -8.293 1.00 101 A 9.74 7.17 7.12 7.11 6.71 6.10 4.97 3.67 3.04 2.46 1.94 1.90 1.42 1.39 1.36 1.32 1.29 1.28 1.26 1.10 1.03 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 2 1 2 1 3 P:y P:y P:x P:y P:x D:xy P:y P:x P:x P:z P:z D:yz P:z P:x S P:x P:y P:x S D:z2 S -6.984 -7.106 -7.106 -6.984 -7.106 -7.005 -7.106 -7.106 -6.984 -7.106 -7.106 -7.005 -7.106 -5.256 -18.727 -6.984 -6.984 -7.106 -18.727 -7.005 -17.248 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 0.67 2.00 1.33 1.33 1.00 2.00 1.00 2.00 5 13 9 3 13 1 9 8 3 9 13 1 12 17 13 5 2 6 9 1 5 S N N S N Mn N N S N N Mn N C N S S N N Mn S -7.514 1.00 102 A 13.88 13.13 10.01 7.89 7.36 6.57 3.73 3.70 3.33 2.85 2.81 2.66 2.19 1.98 1.74 1.46 1.43 1.10 1.03 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 P:x P:z P:y P:y P:x P:z P:y P:x P:z P:x P:y P:y D:yz P:y P:x P:x P:x P:z P:x -6.984 -6.984 -6.984 -6.984 -7.106 -7.106 -7.106 -5.256 -5.256 -6.984 -7.106 -5.256 -7.005 -5.256 -7.106 -6.984 -6.984 -7.106 -7.106 1.33 1.33 1.33 1.33 1.00 1.00 1.00 0.67 0.67 1.33 1.00 0.67 1.00 0.67 1.00 1.33 1.33 1.00 1.00 3 5 3 5 9 13 9 19 25 5 13 19 1 25 13 4 2 10 6 S S S S N N N C C S N C Mn C N S S N N -7.129 1.00 103 A 14.96 13.39 8.42 6.78 6.48 6.20 5.86 5.55 3.41 2.90 2.49 2.42 2.16 1.45 1.21 1.09 1.01 2 2 2 1 2 1 1 1 2 2 1 1 2 1 1 2 1 P:x P:z P:y P:y P:y P:z P:x P:y P:x P:x P:x P:z P:x P:y P:y P:z D:xy -6.984 -6.984 -6.984 -7.106 -6.984 -7.106 -7.106 -7.106 -6.984 -6.984 -5.256 -5.256 -6.984 -5.256 -5.256 -6.984 -7.005 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 0.67 0.67 1.33 0.67 0.67 1.33 1.00 3 5 3 9 5 13 9 13 5 4 19 25 2 19 25 2 1 S S S N S N N N S S C C S C C S Mn -6.947 1.00 104 A 15.56 8.65 6.73 6.21 5.53 4.64 3.86 3.14 3.05 2.81 2.79 2.38 2.35 2.05 2.01 1.75 1.62 1.38 1.03 2 2 2 2 2 1 1 1 1 1 1 2 2 1 1 3 1 1 1 P:z P:x P:y P:z P:y D:yz P:y P:z P:z P:y D:xz S S D:x2-y2 D:xy P:x P:z P:x P:z -6.984 -6.984 -6.984 -6.984 -6.984 -7.005 -7.106 -7.106 -7.106 -7.106 -7.005 -18.727 -18.727 -7.005 -7.005 -0.794 -7.106 -7.106 -7.106 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 1.00 2 4 4 4 2 1 7 7 11 11 1 7 11 1 1 1 8 11 12 S S S S S Mn N N N N Mn N N Mn Mn Mn N N N -6.805 1.00 105 A 6.97 6.03 6.01 5.16 5.03 4.64 4.44 4.39 4.00 3.97 3.17 2.64 2.52 2.49 2.48 2.37 2.02 2.00 1.89 1.88 1.86 1.44 1.40 1.39 1.35 1.32 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:y P:z P:z P:y P:y P:z P:y P:x P:x P:y P:y P:y P:y P:z P:x P:y P:z P:x P:x P:y P:y P:x -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -6.984 -7.106 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 1.00 1.00 0.67 1.00 1.00 0.67 0.67 17 18 19 6 23 17 24 25 18 19 10 23 7 15 24 25 6 11 21 4 7 12 23 11 10 15 25 C C C N C C C C C C N C N C C C N N C S N N C N N C C -6.703 1.00 106 A 7.45 6.07 5.16 4.92 4.55 4.20 4.14 4.03 3.72 3.17 3.12 3.07 2.84 2.69 2.61 2.50 2.42 2.02 2.01 2.00 1.61 1.53 1.53 1.27 1.26 1.23 1.21 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 P:z P:z P:z P:x P:x P:y P:x P:z P:y P:x P:y P:y P:y P:y P:y P:z P:z P:z P:x P:y P:y P:x P:x P:y P:x P:y P:y P:x -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -6.984 -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 -6.984 -7.106 -7.106 -5.256 -5.256 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 1.33 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.00 1.00 0.67 0.67 24 23 25 17 18 24 19 10 23 6 18 17 25 19 7 11 5 21 15 10 11 23 24 5 7 6 21 25 C C C C C C C N C N C C C C N N S C C N N C C S N N C C -6.600 1.00 107 A 15.72 15.20 3.80 3.55 3.39 3.35 2.73 2.71 2.38 2.07 2.03 1.96 1.95 1.90 1.85 1.83 1.79 1.78 1.54 1.39 1.29 1.24 1.22 1.17 1.02 2 2 2 2 2 1 1 1 1 2 1 1 1 1 1 2 3 1 2 1 1 2 1 1 1 P:z P:x P:x P:x P:y D:z2 P:z P:y P:z P:y P:x D:xz P:z P:x P:z P:z P:y P:y S D:xy P:y S P:y P:y P:y -6.984 -6.984 -6.984 -6.984 -6.984 -7.005 -7.106 -7.106 -7.106 -6.984 -5.256 -7.005 -7.106 -7.106 -7.106 -6.984 -0.794 -7.106 -18.727 -7.005 -5.256 -18.727 -7.106 -7.106 -7.106 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.33 0.67 1.00 1.00 1.00 1.00 1.33 0.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 2 4 2 3 4 1 7 8 8 2 18 1 12 7 11 5 1 12 7 1 18 11 9 13 11 S S S S S Mn N N N S C Mn N N N S Mn N N Mn C N N N N -6.342 1.00 108 A 20.65 17.95 8.35 5.65 5.05 5.02 4.38 2.99 2.72 1.80 1.73 1.53 1.50 1.35 1.05 2 2 1 1 1 1 1 2 2 2 2 2 2 4 1 P:y P:y P:z P:y P:x P:y P:z S S P:z P:z P:y P:y S D:yz -6.984 -6.984 -7.106 -7.106 -7.106 -7.106 -7.106 -18.727 -18.727 -6.984 -6.984 4.785 4.785 -5.116 -7.005 1.33 1.33 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.33 1.33 0.00 0.00 2.00 1.00 2 4 11 11 7 7 7 11 7 4 2 20 14 1 1 S S N N N N N N N S S C C Mn Mn -6.038 1.00 109 A 9.12 8.39 8.29 7.13 6.07 5.78 5.34 4.49 4.12 3.80 3.22 2.74 2.25 2.21 2.21 2.06 1.85 1.53 1.46 1.29 1.15 1 2 1 2 1 1 2 2 2 1 2 2 1 1 1 3 2 1 1 2 1 P:y P:x P:z P:y P:y P:z P:y P:z P:x P:x S S P:x P:z P:z P:z P:y P:y P:y P:y D:z2 -7.106 -6.984 -7.106 -6.984 -7.106 -7.106 -6.984 -6.984 -6.984 -7.106 -18.727 -18.727 -7.106 -7.106 -7.106 -0.794 4.785 -7.106 -7.106 4.785 -7.005 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 2.00 2.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 11 4 11 4 7 7 2 4 2 7 11 7 11 8 12 1 20 8 12 14 1 N S N S N N S S S N N N N N N Mn C N N C Mn -5.989 1.00 110 A 31.88 16.52 10.99 3.66 3.51 3.30 2.81 1.79 1.71 1.36 1.34 1.17 1.13 2 2 2 2 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:x P:z P:x D:xz P:z D:yz P:y P:y -6.984 -6.984 -6.984 -6.984 -7.106 -7.106 -7.106 -7.106 -7.005 -7.106 -7.005 -7.106 -7.106 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2 4 4 2 7 6 10 9 1 7 1 11 6 S S S S N N N N Mn N Mn N N -5.597 1.00 111 A 12.06 10.29 9.45 9.06 8.49 8.47 4.06 3.85 1.60 1.44 1.36 1.24 1.24 1.18 1.12 1.07 1.02 1.01 2 2 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 P:z P:x P:y P:x P:y P:z P:y P:y P:x P:z P:x P:z P:x P:z P:y P:y P:y P:x -6.984 -6.984 -6.984 -7.106 -6.984 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -6.984 -6.984 -7.106 -7.106 -7.106 -7.106 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.33 1.33 1.00 1.00 1.00 1.00 4 2 2 6 4 10 6 10 14 20 19 25 4 2 7 11 8 10 S S S N S N N N C C C C S S N N N N -5.263 1.00 112 A 8.24 7.45 5.44 4.62 4.15 2.96 2.77 2.59 2.56 2.51 2.39 2.33 2.14 2.10 2.01 1.97 1.91 1.87 1.82 1.76 1.73 1.73 1.60 1.57 1.36 1.32 1.25 1.15 1.14 1.10 1.08 1.05 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 P:x P:z P:x P:z P:y P:y P:x P:x P:z P:z P:y P:x P:x P:z P:y P:y P:y D:xz P:x P:x P:z P:z P:y P:y P:y P:y P:x P:x P:y P:y P:z P:y P:z D:yz -7.106 -7.106 -7.106 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -7.106 -7.106 -7.106 -5.256 -5.256 -7.005 -5.256 -6.984 -6.984 -5.256 -5.256 -5.256 -6.984 -7.106 -5.256 -7.106 -5.256 -6.984 -7.106 -7.106 -5.256 -7.005 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.33 1.33 0.67 0.67 0.67 1.33 1.00 0.67 1.00 0.67 1.33 1.00 1.00 0.67 1.00 7 11 6 10 7 11 15 19 21 25 10 8 11 12 6 19 15 1 18 3 5 24 21 25 3 8 14 9 18 5 13 12 20 1 N N N N N N C C C C N N N N N C C Mn C S S C C C S N C N C S N N C Mn -4.918 1.00 113 A 12.87 11.68 8.12 7.76 5.75 4.46 4.29 2.99 2.69 2.20 2.15 2.00 1.98 1.81 1.77 1.62 1.59 1.51 1.46 1.33 1.32 1.03 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:y P:y P:y P:y P:x P:x P:x P:z P:z P:x P:x P:x P:z D:z2 P:z P:y P:y P:y -6.984 -6.984 -7.106 -7.106 -6.984 -6.984 -7.106 -7.106 -6.984 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -7.106 -7.106 -7.005 -7.106 -5.256 -5.256 -5.256 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.00 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2 4 7 11 2 4 7 11 4 15 19 21 25 9 8 11 12 1 13 15 19 25 S S N N S S N N S C C C C N N N N Mn N C C C -3.894 1.00 114 A 36.89 18.11 3.52 2.97 2.37 2.00 1.94 1.82 1.47 1.40 1.23 1.13 1.12 1 1 1 1 2 1 1 2 1 1 2 1 1 D:x2-y2 D:z2 P:x P:z P:x P:x P:z P:z P:y D:xz P:y P:z P:x -7.005 -7.005 -5.256 -5.256 -6.984 -5.256 -5.256 -6.984 -5.256 -7.005 -6.984 -7.106 -7.106 1.00 1.00 0.67 0.67 1.33 0.67 0.67 1.33 0.67 1.00 1.33 1.00 1.00 1 1 15 21 3 17 23 5 15 1 3 12 8 Mn Mn C C S C C S C Mn S N N -3.744 1.00 115 A 21.27 12.57 8.86 8.70 5.62 3.25 3.21 3.12 2.59 1.73 1.67 1.66 1.30 1.29 1.18 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 D:z2 D:xy D:x2-y2 D:xz D:yz P:z P:x P:y P:y P:z P:z P:x P:y P:x P:y -7.005 -7.005 -7.005 -7.005 -7.005 -5.256 -5.256 -5.256 -5.256 -7.106 -6.984 -7.106 -6.984 -6.984 -6.984 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.33 1.33 1.33 1 1 1 1 1 21 15 15 21 13 5 9 3 3 5 Mn Mn Mn Mn Mn C C C C N S N S S S -2.742 0.00 116 A 36.12 20.22 10.64 6.99 4.61 2.68 1.90 1.48 1.18 1 1 1 1 1 2 2 2 1 D:xz D:yz D:x2-y2 D:z2 D:xy P:x P:x P:z P:x -7.005 -7.005 -7.005 -7.005 -7.005 -6.984 -6.984 -6.984 -5.256 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 0.67 1 1 1 1 1 2 4 4 15 Mn Mn Mn Mn Mn S S S C -2.598 0.00 117 A 8.42 4.79 4.76 4.69 4.35 4.31 3.56 2.97 2.91 2.89 2.86 2.75 2.67 2.65 2.54 2.38 2.22 2.10 2.07 1.99 1.80 1.73 1.66 1.63 1.62 1.56 1.53 1.50 1.42 1.35 1.29 1.24 1.18 1.18 1.17 1.08 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 D:z2 D:xy D:xz P:x P:z D:x2-y2 P:x P:x P:x P:z P:y D:yz P:z P:y P:x P:z P:y P:y P:y P:y P:z P:z P:x P:y P:y P:z P:x P:y P:z P:x P:y P:z P:y P:y P:y P:z -7.005 -7.005 -7.005 -7.106 -7.106 -7.005 -5.256 -5.256 -6.984 -5.256 -7.106 -7.005 -5.256 -7.106 -5.256 -6.984 -7.106 -6.984 -7.106 -5.256 -5.256 -6.984 -7.106 -5.256 -5.256 -7.106 -5.256 -6.984 -6.984 -7.106 -5.256 -5.256 -5.256 -5.256 -6.984 -7.106 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.33 0.67 1.00 1.00 0.67 1.00 0.67 1.33 1.00 1.33 1.00 0.67 0.67 1.33 1.00 0.67 0.67 1.00 0.67 1.33 1.33 1.00 0.67 0.67 0.67 0.67 1.33 1.00 1 1 1 8 12 1 17 19 3 23 8 1 25 9 14 5 13 3 12 17 20 4 9 19 14 13 15 5 2 6 23 21 20 25 2 10 Mn Mn Mn N N Mn C C S C N Mn C N C S N S N C C S N C C N C S S N C C C C S N -2.548 0.00 118 A 18.49 9.39 4.35 3.93 3.31 3.29 3.28 2.94 2.60 2.40 2.39 2.35 2.32 2.30 2.29 2.00 1.95 1.79 1.75 1.62 1.59 1.49 1.48 1.48 1.39 1.33 1.30 1.29 1.10 1.04 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 D:x2-y2 D:z2 P:x P:z P:x P:z P:x P:z P:z P:x P:z P:x P:y P:x P:z P:y P:y P:y P:y P:x P:y P:z P:y P:x P:x P:z P:x P:y P:y P:y -7.005 -7.005 -7.106 -7.106 -7.106 -5.256 -5.256 -7.106 -6.984 -6.984 -5.256 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -5.256 -5.256 -6.984 -5.256 -5.256 -6.984 -7.106 -7.106 -7.106 -5.256 -6.984 -5.256 -5.256 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.33 1.33 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.33 0.67 0.67 1.33 1.00 1.00 1.00 0.67 1.33 0.67 0.67 1 1 8 12 9 20 14 13 5 3 25 19 8 17 23 19 12 17 25 4 23 21 3 12 6 10 15 5 15 14 Mn Mn N N N C C N S S C C N C C C N C C S C C S N N N C S C C -1.482 0.00 119 A 35.32 10.32 9.41 6.69 6.39 5.16 2.44 2.30 1.49 1.48 1.40 1.34 1.17 1.16 1 1 1 2 2 1 2 2 2 2 1 1 1 1 D:xy D:yz D:z2 P:z P:x D:xz P:x P:z S S P:y D:x2-y2 P:y P:x -7.005 -7.005 -7.005 -6.984 -6.984 -7.005 -6.984 -6.984 -18.727 -18.727 -7.106 -7.005 -7.106 -7.106 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1 1 1 2 4 1 5 3 9 13 13 1 9 13 Mn Mn Mn S S Mn S S N N N Mn N N -0.871 0.00 120 A 22.18 12.94 8.36 6.63 5.49 3.73 3.23 2.79 2.23 2.02 1.99 1.39 1.38 1.35 -1.13 1.07 1.05 1 1 1 2 2 2 2 1 4 2 2 1 1 1 2 1 1 D:yz D:xz D:xy P:x P:z P:z P:x D:z2 S S S P:x P:z P:y P:y P:y P:y -7.005 -7.005 -7.005 -6.984 -6.984 -6.984 -6.984 -7.005 -5.116 -18.727 -18.727 -7.106 -5.256 -5.256 4.785 -7.106 -7.106 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 2.00 2.00 2.00 1.00 0.67 0.67 0.00 1.00 1.00 1 1 1 5 3 2 4 1 1 12 8 11 25 23 23 12 8 Mn Mn Mn S S S S Mn Mn N N N C C C N N -0.793 0.00 121 A 9.96 9.08 7.47 6.63 6.49 5.39 4.29 4.20 3.67 3.60 3.02 2.70 2.54 2.24 2.00 1.90 1.85 1.83 1.56 1.52 -1.48 1.46 1.43 1.35 1.26 -1.25 1.25 1.06 -1.04 1.01 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 P:x P:x P:z P:y P:z P:y P:y P:x P:y P:x P:x P:z P:z P:y P:y P:y P:x P:z P:x P:y P:x P:z P:x P:x S P:x P:y S P:z S -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -6.984 4.785 -5.256 -5.256 -7.106 -6.615 4.785 -5.256 -6.615 4.785 -6.615 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 1.33 0.00 0.67 0.67 1.00 1.00 0.00 0.67 1.00 0.00 1.00 18 19 24 18 25 19 24 14 25 15 3 21 20 15 17 14 17 5 24 3 19 23 25 7 30 18 21 32 24 35 C C C C C C C C C C S C C C C C C S C S C C C N H C C H C H -0.759 0.00 122 A 9.12 7.87 6.10 5.94 5.31 5.30 5.21 5.17 3.49 2.91 2.58 2.51 2.44 2.38 2.37 2.22 1.99 1.90 1.73 1.71 1.71 1.68 1.34 1.31 -1.26 -1.26 1.18 -1.14 1.11 1.09 1.08 1.06 1.01 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 2 1 2 1 1 1 1 2 P:z P:x P:z P:x P:y P:y P:y P:y P:z P:z P:z P:x P:x P:x P:x P:z P:y P:x P:y P:y P:y P:x P:y S P:y P:y P:y P:z D:z2 P:x P:x S P:z -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -6.984 -5.256 -6.984 -5.256 -6.615 4.785 4.785 -5.256 4.785 11.731 -5.256 -5.256 -6.615 -6.984 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 0.67 1.33 0.67 1.00 0.00 0.00 0.67 0.00 0.00 0.67 0.67 1.00 1.33 24 18 25 19 18 19 25 24 5 21 20 17 14 15 25 23 15 24 5 3 21 3 14 37 19 25 20 25 5 20 23 32 3 C C C C C C C C S C C C C C C C C C S S C S C H C C C C S C C H S -0.523 0.00 123 A 18.74 18.21 5.94 3.68 3.08 2.96 2.59 2.58 2.52 2.51 2.22 2.19 2.19 1.94 1.92 1.73 1.65 1.54 1.51 1.49 1.29 -1.27 1.24 -1.18 1.16 1.15 1.12 -1.08 -1.08 1.05 1.04 -1.03 1.01 1.01 -1.00 1.00 1.00 2 2 1 1 2 1 1 1 1 1 1 1 3 3 2 2 2 1 1 2 1 2 2 2 2 2 1 3 3 1 1 5 1 1 3 1 2 P:z P:x D:yz P:z P:z D:xy D:yz P:z S D:xz S D:xy P:z P:x S S S P:x D:xz S P:y P:z S P:y S S P:y S S P:x P:z S D:xz P:y S S S -6.984 -6.984 -7.005 -5.256 -6.984 11.731 11.731 -5.256 -6.615 -7.005 -6.615 -7.005 3.656 3.656 -13.850 -13.850 -13.850 -5.256 11.731 -13.850 -5.256 4.785 2.508 4.785 2.508 2.508 -5.256 10.220 10.220 -5.256 -5.256 1.214 11.731 -5.256 10.220 -6.615 2.508 1.33 1.33 1.00 0.67 1.33 0.00 0.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 2.00 0.67 0.00 2.00 0.67 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 0.67 0.00 0.00 0.67 0.00 1.00 0.00 3 5 1 25 5 5 3 19 38 1 33 1 3 5 25 19 23 23 3 17 23 25 30 23 35 36 19 25 23 19 17 1 5 17 19 35 31 S S Mn C S S S C H Mn H Mn S S C C C C S C C C H C H H C C C C C Mn S C C H H -0.478 0.00 124 A 26.88 20.03 4.45 3.70 3.34 3.20 2.66 2.61 2.57 2.44 2.36 2.35 2.20 2.05 -1.93 1.89 -1.81 1.69 1.68 1.65 -1.56 1.53 -1.39 1.30 1.29 1.27 -1.27 1.23 1.23 -1.18 1.18 -1.16 1.10 1.08 1.06 2 2 2 1 1 1 2 1 1 2 3 1 1 1 3 2 3 2 3 1 2 1 2 2 1 1 2 1 1 2 2 2 1 1 1 P:z P:x P:z D:yz P:z D:xy S P:z P:x S P:z P:y D:xz P:y S S S S P:x P:z P:y P:x P:y S S P:x P:y D:xy D:xz P:y S P:x D:z2 P:y S -6.984 -6.984 -6.984 11.731 -5.256 11.731 -13.850 -5.256 -5.256 -13.850 3.656 -5.256 11.731 -5.256 10.220 -13.850 10.220 -13.850 3.656 -5.256 4.785 -5.256 4.785 2.508 -6.615 -5.256 4.785 -7.005 11.731 4.785 2.508 4.785 -7.005 -5.256 -6.615 1.33 1.33 1.33 0.00 0.67 0.00 2.00 0.67 0.67 2.00 0.00 0.67 0.00 0.67 0.00 2.00 0.00 2.00 0.00 0.67 0.00 0.67 0.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 1.00 3 5 5 3 19 5 19 25 23 25 3 19 3 25 19 17 25 23 5 17 23 17 17 31 33 25 19 1 5 25 36 17 1 23 38 S S S S C S C C C C S C S C C C C C S C C C C H H C C Mn S C H C Mn C H -0.232 0.00 125 A 13.07 8.77 6.18 5.14 5.13 4.66 4.61 3.67 3.53 -2.92 2.60 2.53 2.53 2.39 2.32 2.22 2.07 1.89 1.87 1.86 1.61 1.41 1.34 1.33 1.29 1.25 -1.25 1.20 1.12 1.11 1.06 1.03 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 P:x P:x P:x P:z P:y P:y D:x2-y2 P:x P:z P:x P:y S P:z P:x P:y P:x S P:x P:x S P:y P:x P:x S P:z P:y P:x P:y P:y P:y P:y P:z -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -7.005 -7.106 -7.106 4.785 -5.256 -6.615 -5.256 -5.256 -6.984 -5.256 2.508 -6.984 -7.106 2.508 -7.106 -5.256 -7.106 2.508 -7.106 -7.106 7.935 -5.256 -5.256 -7.106 -6.984 -7.106 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.67 0.67 1.33 0.67 0.00 1.33 1.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 0.67 0.67 1.00 1.33 1.00 14 7 18 20 14 7 1 9 11 14 18 26 24 17 2 19 38 2 6 30 9 20 8 26 13 11 9 19 20 8 4 10 C N C C C N Mn N N C C H C C S C H S N H N C N H N N N C C N S N -0.179 0.00 126 A 12.04 9.33 5.30 5.28 4.83 4.37 4.06 3.87 3.85 3.68 3.26 3.00 2.74 2.62 2.48 2.20 2.15 1.97 -1.85 1.83 1.77 1.67 -1.64 1.52 1.48 1.43 1.34 1.23 -1.20 -1.19 -1.17 1.05 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 2 1 P:z P:z P:z P:y P:x P:x P:y P:y P:z P:x P:y P:z P:z P:y P:x P:z P:y P:y P:z P:z D:xy P:y P:x P:z P:x P:y P:x P:y P:y P:z P:y P:x -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -6.984 -7.106 -7.106 -7.106 -7.106 -5.256 -7.106 -7.106 -5.256 -7.106 4.785 -5.256 -7.005 -5.256 4.785 -5.256 -5.256 -5.256 -6.984 -7.106 7.935 7.935 4.785 -7.106 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.00 0.67 1.00 0.67 0.00 0.67 0.67 0.67 1.33 1.00 0.00 0.00 0.00 1.00 20 11 24 20 14 20 24 11 4 7 13 13 10 14 11 12 18 7 20 23 1 25 20 25 18 23 2 9 13 11 20 9 C N C C C C C N S N N N N C N N C N C C Mn C C C C C S N N N C N -0.038 0.00 127 A 23.29 6.92 5.89 5.77 4.43 4.33 4.20 4.12 3.03 -2.91 2.59 2.57 -2.51 2.47 2.31 -2.26 2.26 -2.23 2.08 2.00 1.89 1.83 1.61 1.52 1.51 1.41 1.38 1.36 1.34 1.31 1.27 1.27 1.25 -1.20 1.08 1.06 1.05 1.05 1.04 5 2 2 2 4 1 2 2 2 4 1 2 4 1 2 4 2 4 1 2 1 2 1 1 1 2 2 2 2 2 1 2 1 2 1 2 2 1 2 S S S S S S S S S S S S S S S S P:z S S S P:y S P:y P:y S P:x S P:z P:x P:z D:xz P:x P:y P:x S S S S S 1.214 2.508 2.508 2.508 -5.116 -6.615 2.508 2.508 2.508 5.334 -6.615 2.508 5.334 -6.615 2.508 5.334 -6.984 5.334 -6.615 2.508 -5.256 2.508 -5.256 -5.256 -6.615 -6.984 -13.850 -6.984 -6.984 -6.984 -7.005 -6.984 -7.106 4.785 -6.615 2.508 2.508 -6.615 -13.850 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 1.00 0.00 0.67 0.00 0.67 0.67 1.00 1.33 2.00 1.33 1.33 1.33 1.00 1.33 1.00 0.00 1.00 0.00 0.00 1.00 2.00 1 29 32 37 1 29 26 35 30 4 32 28 2 37 33 3 2 5 26 34 14 39 18 17 35 5 14 4 4 3 1 2 9 23 30 27 38 28 20 Mn H H H Mn H H H H S H H S H H S S S H H C H C C H S C S S S Mn S N C H H H H C 0.198 0.00 128 A 9.95 9.58 9.41 8.46 8.31 7.70 5.29 5.08 4.81 4.78 4.65 4.47 4.44 3.97 3.96 -3.72 3.64 3.44 3.43 3.39 3.31 3.20 3.16 -2.73 -2.26 -2.12 1.37 -1.35 -1.33 -1.29 -1.24 -1.23 -1.23 1.16 1.13 -1.11 -1.07 -1.03 -1.02 2 2 2 2 2 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 2 2 2 2 1 2 2 4 3 2 4 1 1 2 1 3 2 S S S S S S S S S S S S S S S P:z S S S S S S S P:x P:z P:z P:y P:z P:z S P:z P:z S S S P:y P:z S P:z 2.508 2.508 2.508 2.508 2.508 2.508 2.508 2.508 -6.615 -6.615 -6.615 2.508 -6.615 2.508 -6.615 4.785 -6.615 -6.615 -6.615 -6.615 -6.615 2.508 2.508 4.785 4.785 4.785 -5.256 4.785 4.785 5.334 3.656 4.785 5.334 -6.615 -6.615 4.785 -5.256 10.220 4.785 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 0.00 0.00 35 30 26 32 29 37 38 33 35 26 32 27 29 28 30 17 37 28 27 38 33 36 31 23 21 15 17 24 16 3 3 18 5 36 31 24 15 14 22 H H H H H H H H H H H H H H H C H H H H H H H C C C C C C S S C S H H C C C C 0.498 0.00 129 A 12.23 8.81 7.08 5.74 5.44 4.78 -4.78 4.42 4.30 -3.97 3.71 3.35 3.31 3.29 -3.18 3.09 -3.08 -2.92 2.89 2.64 2.64 2.53 2.37 2.37 2.27 2.26 2.20 -1.92 -1.92 1.87 1.82 1.74 1.73 1.58 -1.57 1.51 1.49 1.48 1.48 -1.45 1.44 1.35 -1.30 1.28 -1.28 1.23 1.02 1 2 1 2 2 1 2 2 1 2 2 2 2 2 4 1 4 2 2 1 3 2 2 2 3 1 1 4 2 2 2 1 3 1 4 2 1 1 2 2 1 2 2 2 2 3 1 S S S S S P:y P:x S S P:z P:z P:z S S S S S P:y S P:y P:y S P:y S P:y S P:y S P:x S P:x P:y S P:z S P:y S P:z P:x P:z S P:z P:y S P:z S P:y -6.615 2.508 -6.615 2.508 2.508 -5.256 4.785 2.508 -6.615 4.785 -6.984 -6.984 2.508 2.508 5.334 -6.615 5.334 4.785 2.508 -5.256 3.656 2.508 -6.984 -13.850 3.656 -6.615 -5.256 5.334 7.935 -13.850 -6.984 -5.256 -17.248 -7.106 5.334 -6.984 -6.615 -5.256 -6.984 7.935 -6.615 4.785 4.785 2.508 4.785 -17.248 -5.256 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 1.33 1.33 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 1.33 2.00 0.00 1.00 0.67 0.00 0.00 2.00 1.33 0.67 2.00 1.00 0.00 1.33 1.00 0.67 1.33 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.67 29 29 26 28 26 23 20 36 37 14 4 2 37 27 4 28 5 21 32 14 4 31 4 20 2 32 20 2 10 14 4 21 4 13 3 2 36 23 2 6 27 21 15 39 20 2 17 H H H H H C C H H C S S H H S H S C H C S H S C S H C S N C S C S N S S H C S N H C C H C S C 0.517 0.00 130 A 11.15 10.44 9.30 9.22 8.62 8.54 8.47 7.12 5.70 5.46 -4.92 4.68 -4.02 3.79 3.71 3.66 3.61 -2.53 2.49 -2.48 -2.46 -2.43 -2.40 -2.25 2.10 2.09 2.09 2.04 1.92 -1.80 -1.76 -1.56 -1.50 1.31 1.23 1.14 1.10 2 2 2 1 2 1 2 1 2 1 2 1 4 2 2 1 2 4 2 2 2 2 2 2 2 1 1 2 1 2 4 1 2 1 1 1 2 S S S S S S S S S S P:z S S S S S S S S P:z P:x P:z P:x P:x S S S S S P:x S P:z P:z P:x S S P:x 2.508 2.508 2.508 -6.615 2.508 -6.615 2.508 -6.615 2.508 -6.615 4.785 -6.615 5.334 2.508 2.508 -6.615 2.508 5.334 2.508 4.785 4.785 7.935 4.785 4.785 2.508 -6.615 -6.615 2.508 -6.615 7.935 5.334 -5.256 4.785 -5.256 -6.615 -6.615 4.785 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.67 1.00 1.00 0.00 27 34 26 27 28 26 39 28 29 34 14 39 3 31 33 29 38 5 30 19 20 6 15 25 36 33 38 35 30 10 2 14 21 17 35 31 17 H H H H H H H H H H C H S H H H H S H C C N C C H H H H H N S C C C H H C 0.642 0.00 131 A 14.11 13.69 8.74 6.99 6.93 6.83 5.17 4.59 -4.50 4.29 4.08 4.07 3.83 3.65 2.86 -2.68 -2.39 2.29 1.99 -1.94 1.62 -1.55 1.55 1.42 1.39 -1.33 1.27 1.21 -1.15 1.14 1.13 -1.07 1.07 -1.03 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 2 2 1 1 2 2 2 2 1 2 2 2 2 P:x P:x P:y P:y P:x P:x S S P:x P:x P:y P:y P:x S P:y P:x P:x P:y P:x P:y S S S D:yz P:y P:y S S P:x D:xz S P:y P:y P:x -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -6.615 -6.615 4.785 -7.106 -7.106 -7.106 -5.256 2.508 -5.256 4.785 7.935 -7.106 -5.256 4.785 -6.615 2.508 2.508 -7.005 -5.256 4.785 2.508 2.508 7.935 -7.005 2.508 7.935 -6.984 7.935 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 0.00 0.67 0.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 17 15 15 17 9 8 30 28 15 7 8 9 18 28 18 17 9 7 14 17 32 32 36 1 14 15 31 30 8 1 35 9 4 7 C C C C N N H H C N N N C H C C N N C C H H H Mn C C H H N Mn H N S N 0.665 0.00 132 A 11.86 9.24 6.27 5.50 5.30 4.81 4.76 4.75 4.48 4.37 -4.33 4.22 3.30 3.26 3.17 2.45 2.42 2.18 1.91 1.77 1.68 -1.67 1.63 -1.61 1.58 1.55 -1.49 1.47 -1.31 1.29 -1.23 1.23 1.17 1.14 -1.14 -1.13 1.12 1.10 -1.09 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 2 2 2 1 2 1 2 2 1 2 2 4 1 1 2 P:z P:z P:z P:y P:z S S S P:z P:y P:z P:x P:z P:z S P:y P:y P:x S S P:y P:z P:x P:z S S P:y S S S P:z S P:x S P:y S P:y D:yz P:x -5.256 -5.256 -7.106 -5.256 -7.106 -6.615 2.508 -6.615 -7.106 -5.256 4.785 -5.256 -5.256 -5.256 2.508 -7.106 -7.106 -5.256 2.508 -6.615 -5.256 4.785 -7.106 7.935 2.508 2.508 4.785 -6.615 2.508 -6.615 7.935 2.508 -7.106 2.508 4.785 5.334 -7.106 -7.005 4.785 0.67 0.67 1.00 0.67 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.67 0.67 0.67 0.00 1.00 1.00 0.67 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 21 23 12 21 13 35 27 27 11 23 21 23 24 20 39 12 13 21 32 39 24 23 13 13 36 31 15 32 37 37 12 26 12 35 23 5 11 1 25 C C N C N H H H N C C C C C H N N C H H C C N N H H C H H H N H N H C S N Mn C 0.710 0.00 133 A 7.81 7.07 6.56 5.37 4.84 4.47 3.80 3.68 3.42 2.91 -2.76 2.67 -2.47 2.46 2.45 2.39 2.25 2.12 2.08 2.02 1.95 1.79 -1.72 1.63 1.63 -1.61 1.57 1.56 -1.53 1.49 1.49 -1.44 1.43 1.40 1.39 1.32 1.29 -1.28 -1.26 1.23 1.23 1.19 1.14 -1.09 -1.07 -1.07 1.06 1.05 -1.04 1.04 1.03 -1.02 1.01 1 2 2 1 2 2 2 3 2 1 3 2 3 2 1 2 1 2 1 2 2 1 2 3 1 4 3 1 2 3 3 4 1 1 1 1 1 2 2 1 1 3 2 2 2 2 2 1 2 1 1 2 1 S P:y P:y S P:z S P:z P:z S P:z S S S S P:y P:x P:x S P:y S S P:z S P:x P:x S S D:yz P:y P:z P:x S S S P:y P:z P:z P:x P:x P:x P:y S S P:x P:z P:z P:x S P:y P:x D:yz P:y P:z -6.615 -6.984 -6.984 -6.615 -6.984 2.508 -6.984 3.656 -13.850 -5.256 10.220 -13.850 10.220 2.508 -5.256 -6.984 -5.256 2.508 -5.256 2.508 2.508 -5.256 2.508 3.656 -5.256 5.334 -17.248 11.731 7.935 3.656 3.656 5.334 -6.615 -6.615 -5.256 -7.106 -5.256 4.785 7.935 -7.106 -5.256 -17.248 2.508 4.785 4.785 4.785 -6.984 -6.615 7.935 -7.106 11.731 4.785 -7.106 1.00 1.33 1.33 1.00 1.33 0.00 1.33 0.00 2.00 0.67 0.00 2.00 0.00 0.00 0.67 1.33 0.67 0.00 0.67 0.00 0.00 0.67 0.00 0.00 0.67 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 0.67 0.00 0.00 1.00 0.67 2.00 0.00 0.00 0.00 0.00 1.33 1.00 0.00 1.00 0.00 0.00 1.00 27 2 4 28 2 27 4 2 20 20 14 14 20 31 17 4 14 36 23 28 30 14 26 4 15 3 4 2 6 4 3 5 31 36 15 12 23 14 8 7 20 2 35 16 23 20 2 29 10 8 4 15 11 H S S H S H S S C C C C C H C S C H C H H C H S C S S S N S S S H H C N C C N N C S H C C C S H N N S C N 0.763 0.00 134 A 8.93 6.56 5.02 4.25 4.19 4.11 3.78 3.60 2.73 2.43 2.38 2.20 2.12 2.03 2.02 -1.95 1.94 1.93 1.92 1.89 -1.70 1.69 1.67 1.59 1.59 -1.57 1.55 1.51 -1.51 1.50 -1.47 -1.39 1.36 1.35 -1.33 1.27 -1.27 1.26 1.24 -1.15 1.13 1.10 1.08 -1.07 1.07 1.06 1.04 1.04 1.03 1.03 1 1 2 2 2 2 2 2 5 2 2 2 1 1 1 4 1 1 2 2 3 3 3 1 2 4 1 1 3 1 2 2 1 2 2 3 2 1 2 2 1 2 1 2 1 3 1 3 1 1 S S P:y S P:z P:z S P:y S P:x S S P:y P:z P:x S D:yz P:y S S S S P:z P:y S S P:y S S S P:y P:y D:yz P:x P:y P:x P:x P:z P:x P:y P:y S P:y P:z D:x2-y2 S D:xz P:z D:yz P:x -6.615 -6.615 -6.984 2.508 -6.984 -6.984 -13.850 -6.984 1.214 -6.984 2.508 -13.850 -5.256 -5.256 -5.256 5.334 -7.005 -5.256 2.508 2.508 10.220 -17.248 3.656 -5.256 2.508 5.334 -5.256 -6.615 10.220 -6.615 7.935 7.935 11.731 4.785 7.935 3.656 4.785 -5.256 4.785 7.935 -7.106 2.508 -7.106 4.785 -7.005 -17.248 -7.005 3.656 11.731 -7.106 1.00 1.00 1.33 0.00 1.33 1.33 2.00 1.33 0.00 1.33 0.00 2.00 0.67 0.67 0.67 0.00 1.00 0.67 0.00 0.00 0.00 2.00 0.00 0.67 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 0.00 1.00 2.00 1.00 0.00 0.00 1.00 28 27 2 28 4 2 14 4 1 2 31 20 17 21 15 3 1 14 34 33 14 2 2 23 27 2 20 31 20 33 10 6 2 21 12 3 22 14 15 8 8 36 7 23 1 4 1 4 4 12 H H S H S S C S Mn S H C C C C S Mn C H H C S S C H S C H C H N N S C N S C C C N N H N C Mn S Mn S S N 0.818 0.00 135 A 12.86 11.83 9.44 7.78 6.23 5.15 -4.33 4.00 3.99 3.80 3.76 3.60 3.47 3.26 3.13 -3.07 3.03 -2.99 -2.83 -2.46 2.46 -2.43 2.34 2.31 2.26 -2.23 -2.15 2.01 -1.94 1.93 -1.90 1.87 1.85 1.82 1.76 1.71 1.70 1.62 1.62 -1.55 1.51 -1.43 1.32 -1.32 1.30 1.30 1.23 1.17 1.14 -1.14 1 2 1 2 2 2 2 2 1 2 2 1 1 3 2 3 2 2 3 2 2 3 1 3 3 4 3 3 2 1 2 1 5 2 1 2 2 2 1 4 1 2 2 3 1 1 2 2 1 2 S S S S S S P:z P:y S S S P:x S P:y P:y S S P:x P:z P:x S S P:x P:y S S P:x S P:y P:z P:z P:y S P:x P:y P:x S S P:y S P:y P:y S S S S S S S P:y -6.615 2.508 -6.615 2.508 2.508 2.508 4.785 -6.984 -6.615 2.508 2.508 -5.256 -6.615 3.656 -6.984 10.220 2.508 4.785 3.656 4.785 2.508 10.220 -5.256 3.656 -17.248 5.334 3.656 -17.248 4.785 -5.256 4.785 -5.256 1.214 -6.984 -5.256 -6.984 -13.850 -13.850 -5.256 5.334 -5.256 4.785 2.508 10.220 -6.615 -6.615 -13.850 -13.850 -6.615 4.785 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 1.00 0.00 0.00 0.67 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 2.00 0.00 0.00 2.00 0.00 0.67 0.00 0.67 0.00 1.33 0.67 1.33 2.00 2.00 0.67 0.00 0.67 0.00 0.00 0.00 1.00 1.00 2.00 2.00 1.00 0.00 34 34 39 39 36 31 19 5 36 33 37 17 31 5 3 19 32 23 3 25 38 25 23 3 5 5 5 3 22 23 17 23 1 3 25 5 17 23 17 3 19 16 28 18 33 37 19 25 32 21 H H H H H H C S H H H C H S S C H C S C H C C S S S S S C C C C Mn S C S C C C S C C H C H H C C H C 0.912 0.00 136 A 29.54 22.97 20.36 15.49 -9.26 8.50 -8.47 7.00 6.03 4.99 -2.22 -2.15 -2.04 -2.00 1.84 -1.84 1.76 1.67 1.61 1.61 -1.54 1.52 -1.49 1.27 1.22 1.16 1.06 1.05 -1.02 1.01 2 2 1 1 2 2 2 2 1 1 3 4 3 4 3 3 2 3 2 2 3 1 2 1 2 1 1 1 2 2 S S S S P:x S P:z S S S S S S S P:y S S P:y S S S S P:z S S P:x S S P:x S 2.508 2.508 -6.615 -6.615 4.785 2.508 4.785 2.508 -6.615 -6.615 10.220 5.334 10.220 5.334 3.656 10.220 2.508 3.656 2.508 2.508 10.220 -6.615 4.785 -6.615 2.508 -5.256 -6.615 -6.615 4.785 2.508 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 1.00 0.00 0.00 39 34 39 34 25 38 19 33 38 33 24 5 25 3 3 18 32 5 26 29 19 26 25 29 37 25 28 27 24 28 H H H H C H C H H H C S C S S C H S H H C H C H H C H H C H 1.118 0.00 137 A 6.29 5.45 -5.37 -5.16 4.15 4.05 3.96 3.88 3.81 -3.71 3.69 -3.68 3.54 3.52 3.38 3.34 3.28 3.23 3.22 3.18 3.08 2.91 2.78 2.67 2.65 2.31 2.28 2.25 2.12 2.10 2.09 2.08 2.07 -1.93 -1.93 1.81 1.78 1.75 1.68 1.62 1.61 1.56 1.53 1.37 -1.24 -1.22 1.20 1.20 1.17 1.11 -1.08 -1.06 1.03 1.03 1.00 2 2 4 4 3 3 2 2 2 2 2 2 1 2 2 1 1 2 1 1 1 1 3 1 1 3 1 1 2 3 1 1 2 3 3 1 2 1 1 1 1 2 1 2 3 3 1 1 1 1 2 2 3 2 1 P:y P:y S S S S S S S P:x P:x P:z S S S S P:y S S S P:y S P:y S S P:y P:x P:y S P:x S P:y S S S S P:z P:z S S S S P:x S S S P:z P:z D:z2 P:x P:y P:y P:z P:x P:x -6.984 -6.984 5.334 5.334 -17.248 -17.248 2.508 2.508 2.508 4.785 -6.984 4.785 -6.615 -13.850 -13.850 -6.615 -5.256 2.508 -6.615 -6.615 -5.256 -6.615 3.656 -6.615 -6.615 3.656 -5.256 -5.256 -13.850 3.656 -6.615 -5.256 -13.850 10.220 10.220 -6.615 -6.984 -5.256 -6.615 -6.615 -6.615 2.508 -5.256 2.508 10.220 10.220 -5.256 -5.256 11.731 -5.256 4.785 4.785 3.656 -6.984 -5.256 1.33 1.33 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 2.00 2.00 1.00 0.67 0.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 0.67 0.67 2.00 0.00 1.00 0.67 2.00 0.00 0.00 1.00 1.33 0.67 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.67 0.67 0.00 0.67 0.00 0.00 0.00 1.33 0.67 5 3 3 5 3 5 37 30 32 22 3 16 34 17 23 39 23 35 27 28 17 37 5 32 30 3 17 25 19 3 35 19 25 17 23 38 5 25 33 36 31 27 19 28 19 25 23 16 3 22 24 18 5 5 23 S S S S S S H H H C S C H C C H C H H H C H S H H S C C C S H C C C C H S C H H H H C H C C C C S C C C S S C 1.175 0.00 138 A 19.93 17.43 11.01 10.83 7.56 7.17 -5.31 5.17 -4.53 -4.18 -3.97 3.95 -3.74 3.54 2.96 -2.85 2.43 2.36 -1.93 1.92 -1.91 1.91 1.74 1.59 -1.56 -1.55 1.49 1.48 -1.47 1.47 1.45 -1.41 1.38 1.37 1.37 1.32 1.29 -1.24 1.22 -1.21 1.20 1.18 1.17 -1.17 1.14 1.12 1.10 1.08 1.07 -1.01 -1.00 5 4 2 2 1 1 4 1 4 2 4 1 4 2 2 2 1 2 2 2 2 1 1 2 2 2 2 1 2 3 3 2 2 1 2 2 3 2 2 2 1 1 2 2 1 2 2 1 3 2 2 S S S S S S S S S P:z S S S S S P:x P:z S P:z S P:z S P:z S P:y P:x P:y P:x P:z S P:y P:x S P:y S S S S S P:z P:y S P:y S S S P:z S P:y P:z P:y 1.214 -5.116 2.508 2.508 -6.615 -6.615 5.334 -6.615 5.334 4.785 5.334 -6.615 5.334 2.508 2.508 4.785 -5.256 2.508 4.785 2.508 4.785 -6.615 -5.256 2.508 7.935 4.785 -6.984 -5.256 4.785 -17.248 3.656 4.785 2.508 -5.256 2.508 2.508 -17.248 2.508 -13.850 7.935 -5.256 -6.615 -6.984 2.508 -6.615 -13.850 4.785 -6.615 3.656 7.935 7.935 0.00 2.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 1.33 0.67 0.00 2.00 0.00 0.00 0.00 0.67 0.00 0.00 2.00 0.00 2.00 0.00 0.67 1.00 1.33 0.00 1.00 2.00 0.00 1.00 0.00 0.00 0.00 1 1 35 30 30 35 5 29 3 16 2 26 4 29 26 22 19 37 18 39 21 37 25 32 10 24 5 25 22 5 5 15 28 25 34 27 3 36 23 10 19 32 3 31 28 17 19 27 3 6 6 Mn Mn H H H H S H S C S H S H H C C H C H C H C H N C S C C S S C H C H H S H C N C H S H H C C H S N N 1.498 0.00 139 A 22.83 14.03 13.32 13.12 -9.70 8.49 7.21 5.78 4.99 4.41 3.57 3.34 -3.31 3.27 3.09 -3.09 -2.64 -2.61 2.57 -2.53 -2.39 2.34 -2.31 2.30 2.30 2.14 2.04 -1.70 1.66 -1.55 1.51 -1.49 -1.40 -1.37 1.36 1.22 1.20 -1.14 -1.11 -1.11 -1.01 1.00 5 1 2 1 2 4 1 2 1 2 3 2 2 1 2 2 2 4 1 2 2 1 2 2 2 3 3 2 1 2 2 2 4 2 2 1 2 4 2 2 2 1 S S S S P:z S S S S S P:x S P:x P:z S P:y P:x S S P:y P:x S P:z S S P:y P:y P:x S P:z P:z P:z S S P:y S P:z S P:x P:x P:z P:y 1.214 -6.615 2.508 -6.615 4.785 -5.116 -6.615 2.508 -6.615 2.508 3.656 2.508 4.785 -5.256 2.508 7.935 4.785 5.334 -6.615 4.785 4.785 -6.615 4.785 2.508 2.508 3.656 3.656 4.785 -6.615 7.935 -6.984 7.935 5.334 2.508 -6.984 -6.615 -6.984 5.334 4.785 4.785 4.785 -7.106 0.00 1.00 0.00 1.00 0.00 2.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 1.33 1.00 1.33 0.00 0.00 0.00 0.00 1.00 1 29 34 34 19 1 26 32 32 29 3 39 25 19 33 10 18 3 39 18 16 35 14 35 26 5 3 19 33 10 2 6 4 31 5 28 4 5 20 24 16 10 Mn H H H C Mn H H H H S H C C H N C S H C C H C H H S S C H N S N S H S H S S C C C N 1.581 0.00 140 A 12.08 11.44 9.27 8.97 8.69 8.04 -7.35 6.52 6.29 6.26 5.76 -4.11 -4.07 3.58 3.51 -3.30 -3.21 -3.05 2.94 -2.89 2.76 2.56 2.52 -2.36 2.12 -2.02 2.02 1.91 -1.78 1.78 1.73 1.68 -1.62 1.49 1.46 1.41 1.39 1.32 1.28 1.25 -1.12 -1.11 -1.10 -1.02 1.00 2 1 1 1 2 1 2 1 1 2 2 2 2 2 1 2 2 2 3 2 2 1 2 2 2 2 2 2 2 2 1 5 4 3 3 3 1 2 1 2 2 2 4 2 2 S S S S S S P:x S S S S P:z P:y S S P:y P:y P:z P:y P:x S S S P:x S P:x S S P:z S S S S P:z P:z P:y S P:y S S P:y P:y S P:z P:y 2.508 -6.615 -6.615 -6.615 2.508 -6.615 4.785 -6.615 -6.615 2.508 2.508 4.785 4.785 2.508 -6.615 7.935 4.785 4.785 3.656 4.785 2.508 -6.615 2.508 4.785 2.508 4.785 2.508 2.508 4.785 2.508 -6.615 1.214 5.334 3.656 -0.794 3.656 -6.615 4.785 -6.615 2.508 4.785 7.935 5.334 4.785 4.785 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 37 39 37 33 39 26 25 34 38 38 33 22 24 34 27 6 18 24 2 22 26 28 30 16 27 18 35 28 18 32 30 1 2 5 1 4 35 14 32 31 25 10 5 19 21 H H H H H H C H H H H C C H H N C C S C H H H C H C H H C H H Mn S S Mn S H C H H C N S C C 1.698 0.00 141 A 18.13 13.89 12.09 10.84 10.21 9.54 7.42 -6.98 -6.97 5.90 5.75 5.26 -4.74 -4.21 4.05 3.88 -3.88 -3.60 3.45 3.09 -2.91 -2.56 -2.51 2.37 -2.03 1.85 -1.76 1.69 1.65 -1.63 -1.57 1.55 1.48 1.18 1.13 1.02 2 1 1 2 1 2 1 2 2 1 2 1 2 2 5 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 4 2 2 2 2 S S S S S S S P:y P:y S S S P:y P:x S S P:z P:y S S P:y P:y P:x S P:y P:x P:x S S P:z P:y S P:z S P:y S 2.508 -6.615 -6.615 2.508 -6.615 2.508 -6.615 4.785 4.785 -6.615 2.508 -6.615 4.785 4.785 1.214 2.508 4.785 4.785 2.508 2.508 4.785 4.785 4.785 -6.615 4.785 4.785 4.785 -6.615 -6.615 4.785 4.785 -5.116 4.785 2.508 -6.984 -13.850 0.00 1.00 1.00 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 0.00 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 2.00 0.00 0.00 1.33 2.00 32 38 32 38 39 37 33 24 16 37 33 34 22 25 1 36 24 18 39 31 25 15 16 36 21 15 18 31 30 19 19 1 21 34 5 17 H H H H H H H C C H H H C C Mn H C C H H C C C H C C C H H C C Mn C H S C 2.004 0.00 142 A 8.08 6.85 5.73 5.21 5.02 4.97 4.54 4.06 -4.00 3.51 3.47 -3.40 3.19 3.09 2.84 2.83 2.74 2.68 2.65 2.43 -2.42 2.10 -2.08 2.04 -2.04 1.94 1.91 -1.84 -1.70 1.62 1.61 1.58 -1.51 -1.47 1.39 1.32 1.29 -1.26 1.23 1.15 1.14 1.08 1.07 1.07 1.06 -1.04 1.02 -1.01 1.01 1 1 1 1 2 3 3 2 2 2 2 2 2 2 1 1 1 1 2 1 4 2 4 2 4 2 1 4 2 1 1 2 3 2 1 2 1 3 2 2 2 2 2 1 1 2 2 2 1 S S S S S P:y P:y S P:y S S P:y S S S S S S S P:z S S S S S S P:z S P:z S S S S P:x P:z P:y P:z S S P:z P:z P:z S P:y P:x P:y P:y S S -6.615 -6.615 -6.615 -6.615 2.508 3.656 3.656 2.508 7.935 2.508 2.508 7.935 2.508 2.508 -6.615 -6.615 -6.615 -6.615 2.508 -5.256 5.334 2.508 5.334 2.508 5.334 2.508 -5.256 5.334 7.935 -6.615 -6.615 2.508 10.220 7.935 -5.256 4.785 -5.256 10.220 2.508 4.785 4.785 4.785 -13.850 -5.256 -5.256 4.785 4.785 2.508 -6.615 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 2.00 0.67 0.67 0.00 0.00 0.00 1.00 29 26 28 27 36 4 2 37 10 32 29 6 26 31 32 36 37 33 33 19 4 28 5 34 2 39 25 3 10 34 31 27 22 6 14 22 20 16 38 16 22 20 21 25 25 18 20 35 38 H H H H H S S H N H H N H H H H H H H C S H S H S H C S N H H H C N C C C C H C C C C C C C C H H 2.253 0.00 143 A 15.68 7.60 6.90 4.53 4.03 3.70 3.51 3.45 3.40 -3.38 3.32 3.00 2.89 2.79 -2.72 -2.50 2.50 2.46 2.44 2.34 2.29 -2.21 2.20 2.18 2.14 2.08 -1.97 -1.71 1.68 -1.63 1.63 1.59 1.57 1.40 1.38 1.35 -1.22 -1.21 1.17 1.15 -1.15 1.14 1.12 1.03 5 1 1 1 1 2 1 2 2 2 1 2 1 2 2 2 2 2 2 2 1 2 1 2 2 2 3 3 2 3 4 1 2 2 2 1 4 4 1 1 3 3 2 1 S S S S S S S S S P:y S P:y S P:y P:z P:y S S S S P:z P:x S P:z S P:z P:z S S S S S S P:x P:z P:y S S P:x S P:x P:x P:x P:y 1.214 -6.615 -6.615 -6.615 -6.615 2.508 -6.615 2.508 2.508 7.935 -6.615 -6.984 -6.615 -6.984 4.785 7.935 2.508 2.508 2.508 2.508 -5.256 4.785 -6.615 -6.984 2.508 -6.984 3.656 10.220 -13.850 10.220 -5.116 -6.615 -13.850 -6.984 4.785 -5.256 5.334 5.334 -5.256 -6.615 3.656 3.656 4.785 -5.256 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.33 1.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 1.33 0.00 1.33 0.00 0.00 2.00 0.00 2.00 1.00 2.00 1.33 0.00 0.67 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.67 1 27 28 26 31 27 29 35 31 6 35 4 36 2 22 10 26 36 28 29 14 16 37 4 30 2 2 14 14 20 1 30 20 2 17 14 3 5 20 32 4 2 23 20 Mn H H H H H H H H N H S H S C N H H H H C C H S H S S C C C Mn H C S C C S S C H S S C C 2.442 0.00 144 A 15.03 12.79 -11.76 10.06 8.55 4.94 4.23 4.14 4.00 3.80 -3.69 3.27 -3.25 -3.05 2.94 2.64 2.60 2.43 2.43 2.24 2.16 2.04 -2.01 -2.00 1.69 1.65 1.63 1.63 1.53 -1.52 1.40 -1.31 1.27 1.27 1.26 -1.25 1.23 -1.20 1.16 1.14 1.13 -1.10 1.10 1.06 1.04 1 1 2 2 1 2 1 2 2 2 2 1 2 2 1 5 1 1 2 1 1 2 3 2 1 2 4 1 2 3 1 2 2 1 2 2 2 3 2 1 3 3 1 1 1 S S P:x S S S P:z P:x P:z P:x P:x S P:y P:z S S S S P:z S P:y S S P:z P:z S S P:z S P:z P:y S P:x P:z S P:x P:y S S S S P:x P:z D:z2 S -6.615 -6.615 4.785 2.508 -6.615 2.508 -5.256 4.785 4.785 4.785 4.785 -6.615 4.785 4.785 -6.615 1.214 -6.615 -6.615 4.785 -6.615 -5.256 2.508 10.220 4.785 -5.256 2.508 -5.116 -5.256 -13.850 3.656 -5.256 2.508 4.785 -5.256 2.508 4.785 4.785 14.174 2.508 -6.615 41.177 3.656 -5.256 11.731 -6.615 1.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.67 0.00 0.00 0.00 0.67 0.00 2.00 0.67 2.00 0.00 0.67 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 1.00 31 32 16 31 36 36 16 23 17 21 22 38 22 16 26 1 35 27 15 34 22 34 15 19 23 30 1 17 15 3 19 38 25 19 32 24 19 13 39 39 32 5 21 3 37 H H C H H H C C C C C H C C H Mn H H C H C H C C C H Mn C C S C H C C H C C N H H H S C S H 2.473 0.00 145 A 13.63 -7.63 6.77 5.53 5.48 5.09 4.47 4.24 4.11 3.64 -3.64 3.48 3.27 3.05 2.98 2.98 2.86 2.57 2.53 2.39 -2.17 2.08 2.04 1.99 1.93 1.80 1.73 1.38 -1.36 1.21 1.19 -1.18 -1.17 1.17 1.17 -1.17 1.16 1 2 1 1 2 1 2 1 1 2 2 1 2 2 2 1 2 1 1 2 3 1 1 2 1 1 2 2 4 2 1 2 3 3 2 2 2 S P:x S P:y S P:x S S S S P:y S P:z S P:z S P:z S P:x S S P:y S S P:z S S S S S P:z P:z S S P:y P:y P:y -6.615 4.785 -6.615 -5.256 2.508 -5.256 2.508 -6.615 -6.615 2.508 4.785 -6.615 4.785 2.508 4.785 -6.615 4.785 -6.615 -5.256 2.508 10.220 -5.256 -6.615 2.508 -5.256 -6.615 -13.850 2.508 5.334 -13.850 -5.256 4.785 10.220 41.177 4.785 4.785 -6.984 1.00 0.00 1.00 0.67 0.00 0.67 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 0.67 1.00 0.00 0.67 1.00 2.00 0.00 0.00 2.00 0.67 0.00 0.00 0.00 0.00 0.00 1.33 37 22 30 16 35 22 30 36 33 37 16 29 16 36 19 35 15 32 15 38 21 22 28 28 21 38 20 32 3 18 15 18 24 37 25 24 4 H C H C H C H H H H C H C H C H C H C H C C H H C H C H S C C C C H C C S 2.587 0.00 146 A 18.58 15.62 7.69 7.36 7.20 -6.95 -6.93 5.84 -5.33 -4.98 3.00 2.56 2.50 2.18 2.09 2.00 1.99 1.92 1.76 -1.72 1.68 -1.58 1.57 1.56 1.53 -1.52 1.44 1.42 1.35 1.27 1.17 1.17 1.17 1.15 1.12 1.07 1.07 1.04 1.01 1 1 1 1 2 2 2 2 2 2 1 1 1 1 2 1 1 1 1 3 2 2 1 2 1 3 1 1 1 1 2 1 3 1 1 2 2 1 3 S S S S S P:x P:y S P:y P:z S P:x P:y S S P:y S S P:z P:z P:z P:x P:y S P:z P:x S P:z D:z2 P:z P:z P:y P:y P:y P:y P:x P:x P:y P:y -6.615 -6.615 -6.615 -6.615 2.508 4.785 4.785 2.508 4.785 4.785 -6.615 -5.256 -5.256 -6.615 2.508 -5.256 -6.615 -6.615 -5.256 3.656 4.785 4.785 -5.256 2.508 -5.256 3.656 -6.615 -5.256 11.731 -5.256 4.785 -5.256 3.656 -5.256 -5.256 4.785 4.785 -5.256 3.656 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 0.67 1.00 0.00 0.67 1.00 1.00 0.67 0.00 0.00 0.00 0.67 0.00 0.67 0.00 1.00 0.67 0.00 0.67 0.00 0.67 0.00 0.67 0.67 0.00 0.00 0.67 0.00 36 31 35 30 36 22 22 31 16 16 37 22 22 32 39 16 26 29 16 3 15 16 25 34 25 5 33 23 3 21 17 19 2 21 23 23 21 17 4 H H H H H C C H C C H C C H H C H H C S C C C H C S H C S C C C S C C C C C S