AMS Single point Mn monomer1 2022.102 r103598 2022-04-22 2023-03-10T20:25:43.000 SINGLE POINT DFT 5. 1. 2 TZP TZP TZP TZP TZP 452.960471 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VWN Unrestricted Restricted Manganese TZP Sulphur TZP Nitrogen TZP Carbon TZP Hydrogen TZP 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 SinglePoint Properties BondOrders Yes End Engine ADF Title Single point Mn monomer1 BondOrders PrintAll Yes End ExtendedPopan Yes basis type TZP core none end xc LibXC B97-D end relativity level scalar formalism ZORA end spinpolarization 3 unrestricted numericalquality Good EndEngine NOSYM 0 3 452.960471 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2193.23153400 11.05278000 2333.04983711 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 0.96121858 0.08036223 0.67050454 0.18890153 0.70649663 -0.03009247 -0.27344966 -0.26639652 -0.35881366 -0.03861672 -0.25777539 -0.26381907 -0.32977074 -0.10573462 0.06663665 0.21635472 -0.20887598 0.10823204 -0.23685028 -0.12102667 0.06961643 0.21673215 -0.20881716 0.12124989 -0.26288758 0.05350461 0.02421030 0.02580756 0.04925784 -0.06114985 -0.09134799 -0.05464125 -0.04653736 -0.05126459 -0.05431081 -0.09101761 -0.05551974 -0.03586040 -0.05450960 0.55959028 -0.21332434 0.24259641 -0.12424019 0.26738138 -0.58944861 -0.23778649 -0.21602821 -0.32498130 -0.62919449 -0.22262285 -0.19528065 -0.26062316 0.11110714 0.16043258 0.19024510 -0.06293322 0.26733208 -0.24998408 0.11767471 0.16081608 0.18614335 -0.07886587 0.21452583 -0.22046301 0.35463340 0.27955359 0.28955939 0.36737961 -0.03321747 -0.10763907 -0.01127326 0.01864412 0.05139498 -0.00277988 -0.10715808 -0.03456179 0.04525922 0.03813676 0.65093197 -0.24699280 0.02780244 -0.24071741 0.16346985 -0.39695994 -0.40210166 -0.22860032 -0.24969866 -0.79637747 -0.17443258 -0.18798284 -0.20109776 0.21137532 0.27324858 -0.39109424 0.07665022 -0.22476231 0.17664831 0.19602690 0.22106775 -0.09883596 0.00685764 0.17776342 -0.40874253 0.31225527 0.16514480 0.36278334 0.40520674 0.10111431 0.01583649 0.19123205 0.22178950 -0.03462977 -0.01766920 0.03740003 0.02797449 0.10719755 0.17091849 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 0.961219 0.080362 0.670505 0.188902 0.706497 -0.030092 -0.273450 -0.266397 -0.358814 -0.038617 -0.257775 -0.263819 -0.329771 -0.105735 0.066637 0.216355 -0.208876 0.108232 -0.236850 -0.121027 0.069616 0.216732 -0.208817 0.121250 -0.262888 0.053505 0.024210 0.025808 0.049258 -0.061150 -0.091348 -0.054641 -0.046537 -0.051265 -0.054311 -0.091018 -0.055520 -0.035860 -0.054510 0.559590 -0.213324 0.242596 -0.124240 0.267381 -0.589449 -0.237786 -0.216028 -0.324981 -0.629194 -0.222623 -0.195281 -0.260623 0.111107 0.160433 0.190245 -0.062933 0.267332 -0.249984 0.117675 0.160816 0.186143 -0.078866 0.214526 -0.220463 0.354633 0.279554 0.289559 0.367380 -0.033217 -0.107639 -0.011273 0.018644 0.051395 -0.002780 -0.107158 -0.034562 0.045259 0.038137 0.650932 -0.246993 0.027802 -0.240717 0.163470 -0.396960 -0.402102 -0.228600 -0.249699 -0.796377 -0.174433 -0.187983 -0.201098 0.211375 0.273249 -0.391094 0.076650 -0.224762 0.176648 0.196027 0.221068 -0.098836 0.006858 0.177763 -0.408743 0.312255 0.165145 0.362783 0.405207 0.101114 0.015836 0.191232 0.221790 -0.034630 -0.017669 0.037400 0.027974 0.107198 0.170918 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 3.512508 0.041751 -0.023790 -0.132081 -0.040867 0.001418 -0.024143 -0.005521 0.016770 -0.012931 -0.015995 -0.089451 -0.050797 0.000171 -0.009274 0.000189 -0.049250 0.000717 0.001758 -0.024426 -0.019694 -0.003274 -0.057051 0.004713 -0.016715 0.001986 0.001871 -0.002247 -0.002904 -0.001076 0.000299 -0.000590 0.000307 0.000962 -0.000179 -0.000989 -0.001349 -0.000162 -0.000662 2.521203 0.165575 -0.023933 -0.003566 -0.044330 0.006986 0.002886 0.119051 0.114807 -0.023416 0.020475 0.041147 0.016233 0.041373 0.016405 0.002209 -0.018141 0.017692 -0.004084 0.024995 0.002083 -0.000944 -0.035600 0.010851 -0.028194 0.002470 0.009283 0.007345 0.009697 -0.000777 0.000848 0.001758 0.013500 0.005253 0.001836 -0.002286 0.001075 0.004953 0.003281 2.846680 0.198075 -0.034454 -0.025799 -0.040697 0.000886 -0.026781 0.085371 0.137605 -0.055721 -0.020361 -0.004584 0.007065 0.001996 0.009562 -0.004601 -0.031706 0.004751 -0.002866 0.035703 -0.006165 -0.012641 -0.039399 0.018777 -0.030479 -0.005922 -0.000198 0.002574 0.005358 -0.007177 0.000083 -0.001588 0.001989 -0.002556 0.001766 0.003865 -0.005884 -0.009323 0.006798 -228.979667 243.167861 -23.076669 -227.786077 -1.864889 -238.539440 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 0.67894997 -0.27874017 0.15452006 -0.19562052 0.17824839 0.06589245 -0.29901329 -0.22389855 -0.38361763 0.02834784 -0.27155433 -0.22048954 -0.37405102 0.27157214 0.13044455 0.50005941 0.12271960 0.38800686 0.06300701 0.27886034 0.15529190 0.48431152 0.12716726 0.38732096 0.04979045 -0.03256938 -0.02402769 -0.02244790 -0.01579662 -0.14651372 -0.18495581 -0.13808242 -0.23277001 -0.17059864 -0.13637093 -0.18465081 -0.13434940 -0.22845721 -0.16593510 3.68875677 0.02390949 -0.02228603 -0.18013251 -0.03867752 -0.00069002 -0.02344093 -0.03632958 -0.01189544 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95.912096 97.408252 98.013600 98.371204 99.036126 99.988960 101.011836 101.664167 106.403152 106.754793 107.097462 107.619285 108.098419 108.393121 109.135185 109.547528 110.907475 111.903086 113.252737 113.875121 114.295592 117.525730 117.583948 118.281956 119.293378 120.210165 120.392926 120.825374 121.888402 123.708795 123.860521 124.610052 126.704645 129.531863 132.504311 133.063517 133.747593 134.710849 136.082642 138.687376 138.769579 140.761263 143.285884 144.164350 146.477628 147.999698 149.276350 150.336234 152.804043 153.535695 155.304003 155.869369 162.331450 162.692262 167.916214 167.999794 177.786117 178.197637 192.133982 194.335130 200.348774 201.258644 208.952479 210.174444 211.854607 213.295365 218.901328 219.573053 220.919781 221.425994 234.116060 237.291780 243.667637 251.124967 251.173572 251.883568 252.772891 261.891663 263.597239 270.748251 271.050450 357.876421 358.026657 363.413547 366.379345 370.498061 371.161015 372.462528 373.208397 377.193535 377.868768 378.527551 378.625228 387.496661 388.753272 389.803045 390.380233 775.404587 1486.948537 1489.565652 1505.612173 1509.473404 1523.664046 1529.244670 1554.235550 1560.632495 1579.197227 1579.684544 1590.723125 1592.243125 1646.104551 1652.822114 1670.684895 1925.694649 1931.388638 1933.102713 1938.364839 1972.044528 1976.971587 2001.451482 2003.826944 5440.347940 5443.579454 5452.009994 5453.316790 12522.237088 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -8.76615864 -238.539440 0 0.00000006332982 0.00014039861895 0.00016074420950 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 0.6789 -0.2787 0.1545 -0.1956 0.1782 0.0659 -0.2990 -0.2239 -0.3836 0.0283 -0.2716 -0.2205 -0.3741 0.2716 0.1304 0.5001 0.1227 0.3880 0.0630 0.2789 0.1553 0.4843 0.1272 0.3873 0.0498 -0.0326 -0.0240 -0.0224 -0.0158 -0.1465 -0.1850 -0.1381 -0.2328 -0.1706 -0.1364 -0.1847 -0.1343 -0.2285 -0.1659 3.6888 0.0239 -0.0223 -0.1801 -0.0387 -0.0007 -0.0234 -0.0363 -0.0119 -0.0102 -0.0137 -0.1350 -0.0790 0.0000 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1.8258 1.8762 1.8942 1.8084 1.8171 1.8057 1.8152 1.7478 1.8738 1.8474 1.9197 1.2560 1.2561 1.3309 1.3315 1.3275 1.3261 1.3074 1.3594 1.2584 1.2603 1.3959 1.3937 1.2530 1.2676 1.3174 1.3286 1.3309 1.3313 1.3051 1.3658 1.2541 1.2433 1.3889 1.4077 0.0570 0.0569 0.0598 0.0596 0.0590 0.0597 0.0575 0.0575 0.0411 0.0410 0.0421 0.0421 0.0414 0.0415 0.0375 0.0375 0.0380 0.0378 0.0419 0.0419 0.0421 0.0422 0.0406 0.0406 0.0392 0.0389 0.0380 0.0383 4.5268 0.9480 0.0389 0.0342 0.0785 0.0802 0.0416 0.0408 0.0835 0.0863 0.0216 0.0215 0.0402 0.0404 0.0487 0.0466 0.0373 0.0355 0.0212 0.0217 0.0409 0.0420 0.0483 0.0461 0.0364 0.0353 0.0716 0.0712 0.0516 0.0527 0.0237 0.0238 0.0531 0.0533 0.0433 0.0431 0.0313 0.0314 0.0711 0.0732 0.0514 0.0542 0.0231 0.0235 0.0520 0.0532 0.0407 0.0418 0.0306 0.0306 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 -20.960 1.00 56 A 19.44 14.68 10.15 7.65 4.65 3.94 3.82 3.39 3.20 2.87 2.78 2.75 2.70 2.66 2.34 2.28 1.96 1.35 2 2 2 1 1 2 1 2 1 2 2 1 1 2 1 2 1 1 S S S P:x P:y S P:x S S S S P:y P:x S P:y S S P:x -13.850 -18.727 -18.727 -7.106 -7.106 -13.850 -5.256 -13.850 -6.615 -13.850 -13.850 -7.106 -5.256 -18.727 -5.256 -13.850 -6.615 -7.106 2.00 2.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 2.00 2.00 1.00 0.67 2.00 0.67 2.00 1.00 1.00 21 11 10 12 12 23 20 22 28 20 24 11 23 12 20 25 29 13 C N N N N C C C H C C N C N C C H N -20.706 1.00 57 A 19.97 15.24 8.03 5.82 4.58 4.27 3.86 3.50 3.37 3.03 2.82 2.76 2.64 2.45 2.06 2.04 1.95 1.61 1.55 1.43 -1.20 1.11 2 2 2 1 2 1 2 2 2 2 1 1 1 1 1 2 1 1 1 1 2 1 S S S P:z S P:y S S S S P:z P:z S P:x P:z S P:x P:x P:y S P:z S -13.850 -18.727 -18.727 -7.106 -13.850 -7.106 -13.850 -13.850 -13.850 -13.850 -5.256 -5.256 -6.615 -7.106 -7.106 -18.727 -7.106 -5.256 -5.256 -6.615 4.785 -6.615 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 0.00 1.00 15 7 6 8 17 8 16 19 18 14 17 14 27 8 9 8 7 14 14 26 17 31 C N N N C N C C C C C C H N N N N C C H C H -20.628 1.00 58 A 44.81 17.30 14.14 7.90 2.49 2.33 1.72 1.69 -1.54 1.31 -1.19 1.12 1.01 3 2 2 1 1 1 1 1 2 2 2 1 1 S S S P:y P:x S P:y P:y P:y P:y P:y P:z P:x -17.248 -18.727 -13.850 -5.256 -5.256 -6.615 -5.256 -5.256 4.785 -6.984 4.785 -5.256 -5.256 2.00 2.00 2.00 0.67 0.67 1.00 0.67 0.67 0.00 1.33 0.00 0.67 0.67 5 13 25 23 24 39 25 24 23 5 24 25 25 S N C C C H C C C S C C C -20.304 1.00 59 A 42.82 17.85 14.78 5.81 3.20 2.85 2.66 2.12 1.62 -1.43 -1.15 3 2 2 1 1 1 1 1 1 2 2 S S S P:y P:x P:y S P:z P:z P:y P:y -17.248 -18.727 -13.850 -5.256 -5.256 -5.256 -6.615 -5.256 -5.256 4.785 4.785 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.00 0.00 3 9 19 17 17 18 34 19 18 17 18 S N C C C C H C C C C -18.846 1.00 60 A 12.36 12.31 10.48 6.39 5.84 5.33 4.43 4.17 3.58 2.94 2.79 2.64 2.11 1.81 1.77 1.71 1.66 1.57 1.43 1.41 1.38 1.15 1.07 1.05 1.02 1.02 2 2 2 3 2 2 1 1 2 1 2 1 1 1 1 1 2 3 1 1 1 1 2 1 1 1 S S S S S S P:x P:x S S P:x S P:y P:z P:x P:y S S S S P:y P:x S S P:y P:x -13.850 -13.850 -13.850 -17.248 -13.850 -18.727 -5.256 -7.106 -18.727 -6.615 -6.984 -6.615 -7.106 -7.106 -7.106 -5.256 -13.850 -17.248 -6.615 -6.615 -5.256 -7.106 -13.850 -6.615 -7.106 -5.256 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 2.00 1.00 1.33 1.00 1.00 1.00 1.00 0.67 2.00 2.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 0.67 24 23 25 4 20 12 21 13 10 38 5 39 11 13 11 21 22 5 29 28 25 10 21 36 13 20 C C C S C N C N N H S H N N N C C S H H C N C H N C -18.784 1.00 61 A 15.59 12.74 11.78 6.66 4.80 4.72 4.20 3.84 3.36 2.83 2.59 2.52 2.11 2.03 1.90 1.75 1.37 1.20 1.09 1.02 1.00 2 2 2 1 2 3 2 1 1 1 2 2 2 3 1 1 1 1 1 1 1 S S S P:z S S S S P:z S S P:z S S P:y P:y P:x S P:y P:x P:z -13.850 -13.850 -13.850 -7.106 -18.727 -17.248 -13.850 -6.615 -5.256 -6.615 -18.727 -6.984 -18.727 -17.248 -5.256 -5.256 -7.106 -6.615 -7.106 -5.256 -7.106 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 0.67 1.00 2.00 1.33 2.00 2.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 18 17 19 9 8 3 14 33 15 34 6 3 7 2 19 15 7 27 7 19 7 C C C N N S C H C H N S N S C C N H N C N -18.119 1.00 62 A 19.63 12.72 7.65 6.25 6.14 5.83 4.60 3.48 3.08 3.00 2.82 2.65 2.45 2.14 1.87 1.44 1.22 1.12 1.12 1.09 2 3 2 1 1 1 1 2 3 2 2 2 1 1 1 1 1 1 2 2 S S S S S S P:y S S S S S P:x P:y S P:y P:z P:z S S -13.850 -17.248 -13.850 -6.615 -6.615 -6.615 -5.256 -13.850 -17.248 -13.850 -13.850 -13.850 -7.106 -5.256 -6.615 -5.256 -5.256 -7.106 -18.727 -18.727 2.00 2.00 2.00 1.00 1.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 1.00 0.67 1.00 0.67 0.67 1.00 2.00 2.00 22 4 24 37 35 36 21 21 5 23 25 20 13 20 38 25 21 13 12 10 C S C H H H C C S C C C N C H C C N N N -18.039 1.00 63 A 28.43 9.36 9.12 9.00 5.43 4.25 4.02 3.98 3.29 3.25 2.10 2.04 1.99 1.40 1.22 1.20 1.02 1.01 1.00 2 1 1 1 1 2 2 2 3 1 2 3 1 1 1 1 1 1 2 S S S S P:x S S S S P:y S S P:z P:z P:z P:y S P:x S -13.850 -6.615 -6.615 -6.615 -5.256 -18.727 -13.850 -13.850 -17.248 -5.256 -13.850 -17.248 -7.106 -5.256 10.954 10.954 -6.615 10.954 -13.850 2.00 1.00 1.00 1.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 1.00 0.67 0.00 0.00 1.00 0.00 2.00 16 30 31 32 15 8 15 18 3 15 14 2 9 15 32 31 33 30 17 C H H H C N C C S C C S N C H H H H C -17.920 1.00 64 A 37.01 11.72 10.31 5.62 4.73 3.68 3.62 3.52 3.52 2.14 1.92 1.72 1.69 -1.52 1.46 1.27 -1.18 3 1 2 2 1 1 1 2 1 2 1 1 1 2 2 1 2 S P:y S S P:y S S S S S P:x P:y S P:y P:y P:z P:y -17.248 -5.256 -13.850 -18.727 -5.256 -6.615 -6.615 -18.727 -6.615 -13.850 -7.106 -7.106 -6.615 4.785 -6.984 -5.256 4.785 2.00 0.67 2.00 2.00 0.67 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 1.33 0.67 0.00 4 20 22 11 21 37 35 12 36 20 12 10 29 20 4 20 21 S C C N C H H N H C N N H C S C C -17.349 1.00 65 A 49.67 10.14 6.31 5.06 3.30 2.45 2.24 2.08 1.88 1.83 1.68 1.57 1.48 -1.35 -1.13 3 1 2 2 1 1 1 1 2 2 2 1 1 2 2 S P:x S S S P:z P:y P:z S P:x S P:x P:z P:x P:z -17.248 -5.256 -13.850 -18.727 -6.615 -7.106 -5.256 -7.106 -13.850 -6.984 -18.727 -7.106 -5.256 4.785 4.785 2.00 0.67 2.00 2.00 1.00 1.00 0.67 1.00 2.00 1.33 2.00 1.00 0.67 0.00 0.00 2 14 14 7 26 8 14 6 16 2 6 6 14 14 14 S C C N H N C N C S N N C C C -15.955 1.00 66 A 7.33 6.88 5.68 5.59 5.16 4.95 3.97 3.66 3.47 3.43 3.30 3.23 3.18 2.85 2.49 2.39 2.27 1.95 1.87 1.68 1.63 1.52 1.39 1.36 1.36 1.30 1.25 1.11 1.11 1 1 2 1 3 2 1 1 3 1 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 P:x P:x S P:x S S P:x P:x S S S P:y S P:x P:y S S S S P:y P:y S S S S P:z P:z S P:z -7.106 -5.256 -13.850 -7.106 -17.248 -13.850 -7.106 -5.256 -17.248 -6.615 -6.615 -5.256 -13.850 -5.256 -7.106 -13.850 -13.850 -13.850 -6.615 -7.106 -5.256 -18.727 -6.615 -6.615 -6.615 -5.256 -5.256 -18.727 -7.106 1.00 0.67 2.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 1.00 0.67 2.00 0.67 1.00 2.00 2.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 11 23 25 12 5 21 10 24 4 28 39 20 20 21 11 23 22 24 35 10 25 13 36 38 37 21 23 12 11 N C C N S C N C S H H C C C N C C C H N C N H H H C C N N -15.802 1.00 67 A 6.91 6.66 5.75 5.51 5.14 4.62 4.59 4.28 3.63 3.42 3.40 3.13 2.84 2.54 2.48 2.19 2.07 2.00 2.00 1.89 1.81 1.74 1.46 1.39 1.39 1.37 1.32 1.21 1.02 1 1 3 3 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 P:z P:z S S P:z S S P:z S S P:x P:z S S P:z P:y S P:y P:y P:z P:z S P:x P:x S S S S P:y -5.256 -7.106 -17.248 -17.248 -5.256 -13.850 -13.850 -7.106 -13.850 -6.615 -5.256 -5.256 -6.615 -13.850 -7.106 -7.106 -13.850 -7.106 -5.256 -5.256 -7.106 -6.615 -7.106 -7.106 -18.727 -18.727 -6.615 -6.615 -5.256 0.67 1.00 2.00 2.00 0.67 2.00 2.00 1.00 2.00 1.00 0.67 0.67 1.00 2.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 17 7 2 3 15 15 19 8 17 27 14 18 34 14 6 7 16 6 18 19 9 32 7 6 8 9 30 31 17 C N S S C C C N C H C C H C N N C N C C N H N N N N H H C -14.846 1.00 68 A 10.23 10.14 9.02 9.01 8.88 8.64 8.62 4.10 3.92 3.68 2.55 2.54 2.13 2.07 1.72 1.68 1.46 1.17 1.00 2 1 1 2 1 1 2 1 1 3 1 1 2 1 2 2 1 1 2 S P:y S S P:x S P:x P:y P:z S P:y P:y P:z P:z P:y S S S S -13.850 -5.256 -6.615 -13.850 -7.106 -6.615 -6.984 -5.256 -7.106 -17.248 -7.106 -5.256 -6.984 -5.256 4.785 -13.850 -6.615 -6.615 -18.727 2.00 0.67 1.00 2.00 1.00 1.00 1.33 0.67 1.00 2.00 1.00 0.67 1.33 0.67 0.00 2.00 1.00 1.00 2.00 25 23 38 24 13 39 5 24 13 5 13 25 5 23 23 22 35 37 13 C C H C N H S C N S N C S C C C H H N -14.655 1.00 69 A 14.99 10.29 9.09 8.57 8.40 8.06 5.67 4.21 3.93 3.75 2.22 1.89 1.80 1.79 1.42 1.21 1.15 1 2 1 1 2 2 1 1 3 1 1 1 1 1 2 1 1 P:z S S S S P:z P:y P:y S P:x P:y P:z P:x P:x S S S -7.106 -13.850 -6.615 -6.615 -13.850 -6.984 -5.256 -5.256 -17.248 -5.256 -5.256 -5.256 -5.256 -7.106 -13.850 -6.615 -6.615 1.00 2.00 1.00 1.00 2.00 1.33 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 2.00 1.00 1.00 9 19 34 33 18 3 17 18 3 17 19 17 18 9 16 32 30 N C H H C S C C S C C C C N C H H -14.405 1.00 70 A 14.15 6.77 5.32 4.99 4.85 4.08 4.02 3.91 3.78 3.05 2.80 2.70 2.53 2.29 2.06 1.97 1.82 1.81 1.74 1.60 1.34 1.31 1.25 1 2 1 3 1 1 2 1 1 1 3 1 2 1 1 1 1 2 1 1 1 1 2 P:x S S S P:x P:x S P:x P:y P:x S P:y P:x P:x P:z P:y S S P:z P:y P:y P:z S -7.106 -13.850 -6.615 -17.248 -5.256 -7.106 -13.850 -5.256 -5.256 -5.256 -17.248 -7.106 -6.984 -7.106 -5.256 -5.256 -6.615 -18.727 -7.106 -7.106 -5.256 -5.256 -13.850 1.00 2.00 1.00 2.00 0.67 1.00 2.00 0.67 0.67 0.67 2.00 1.00 1.33 1.00 0.67 0.67 1.00 2.00 1.00 1.00 0.67 0.67 2.00 10 23 28 5 21 12 20 24 25 20 4 12 5 11 20 21 29 13 10 13 24 25 25 N C H S C N C C C C S N S N C C H N N N C C C -14.286 1.00 71 A 14.89 6.81 5.79 5.26 4.00 3.87 3.77 3.35 3.26 3.19 2.75 2.65 2.63 2.53 2.44 2.41 2.34 1.81 1.78 1.68 1.67 1.42 1.29 1.19 1.14 1.05 1 2 1 1 2 1 3 3 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 P:z S P:z S S P:z S S P:z P:y S P:z P:z P:z P:y P:y P:y P:x S P:z P:y P:z P:x P:y S P:x -7.106 -13.850 -5.256 -6.615 -13.850 -5.256 -17.248 -17.248 -6.984 -7.106 -6.615 -5.256 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -18.727 -5.256 -6.984 -5.256 -7.106 -5.256 -6.615 -5.256 1.00 2.00 0.67 1.00 2.00 0.67 2.00 2.00 1.33 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 2.00 0.67 1.33 0.67 1.00 0.67 1.00 0.67 6 17 14 27 14 15 2 3 3 6 26 18 7 8 8 15 19 19 9 19 3 17 8 18 33 15 N C C H C C S S S N H C N N N C C C N C S C N C H C -13.436 1.00 72 A 13.30 12.18 6.33 5.00 4.28 3.81 3.36 2.76 2.69 2.54 2.03 1.91 1.85 1.80 1.80 1.55 1.47 1.46 1.43 1.30 1.28 1.23 1.07 1 1 3 1 1 1 1 1 1 1 2 2 3 1 2 1 1 1 1 2 1 4 1 P:y S S P:x P:z P:y P:y P:x P:y P:y P:y P:x S S S P:x P:x P:x P:z P:x P:x S S -7.106 -6.615 -17.248 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -6.984 -6.984 -17.248 -6.615 -18.727 -5.256 -7.106 -7.106 -7.106 -6.984 -7.106 -5.116 -6.615 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.33 1.33 2.00 1.00 2.00 0.67 1.00 1.00 1.00 1.33 1.00 2.00 1.00 10 29 4 10 10 13 25 20 24 20 5 5 5 26 13 23 6 11 6 4 12 1 28 N H S N N N C C C C S S S H N C N N N S N Mn H -13.261 1.00 73 A 13.68 11.65 10.35 6.67 2.93 2.74 2.53 2.34 2.26 2.07 1.73 1.71 1.69 1.69 1.62 1.62 1.59 1.58 1.48 1.44 1.23 1.17 1.16 1.14 1.06 1.05 1.04 1 1 1 3 1 1 1 1 2 1 1 1 1 3 1 1 2 1 1 3 1 1 2 2 1 2 1 S P:x P:z S P:y P:y S P:z P:y P:y S P:z P:z S P:y P:x S P:y P:y S P:x P:x P:z S P:x P:z P:z -6.615 -7.106 -7.106 -17.248 -5.256 -7.106 -6.615 -5.256 -6.984 -5.256 -6.615 -7.106 -7.106 -17.248 -7.106 -5.256 -18.727 -7.106 -5.256 -17.248 -7.106 -5.256 -6.984 -13.850 -7.106 -6.984 -5.256 1.00 1.00 1.00 2.00 0.67 1.00 1.00 0.67 1.33 0.67 1.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 0.67 2.00 1.00 0.67 1.33 2.00 1.00 1.33 0.67 26 6 6 2 19 10 29 14 3 18 27 7 8 3 6 14 9 9 14 4 9 19 3 17 10 2 17 H N N S C N H C S C H N N S N C N N C S N C S C N S C -13.012 1.00 74 A 14.73 6.51 6.24 6.16 6.10 6.09 6.01 5.67 4.52 4.45 3.58 3.55 3.34 1.89 1.69 1.66 1.28 1.14 1.14 1 1 1 1 1 1 1 1 2 1 1 2 3 3 2 1 2 1 1 P:y P:y S S P:y P:y S P:x P:y P:x S S S S P:x P:x P:y P:z P:y -7.106 -5.256 -6.615 -6.615 -5.256 -7.106 -6.615 -5.256 -6.984 -5.256 -6.615 -18.727 -17.248 -17.248 -6.984 -5.256 4.785 -7.106 -7.106 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.33 0.67 1.00 2.00 2.00 2.00 1.33 0.67 0.00 1.00 1.00 10 24 29 28 25 13 39 25 5 23 38 13 4 5 5 21 24 10 12 N C H H C N H C S C H N S S S C C N N -12.871 1.00 75 A 9.42 8.03 7.67 5.70 5.65 4.67 4.57 4.56 4.38 4.34 4.00 3.84 3.54 2.94 2.86 2.22 1.92 1.70 1.46 1.22 1.14 1 1 1 1 1 1 1 1 1 1 2 1 2 1 3 1 3 1 2 1 2 P:x S P:y S S P:y P:y P:y S P:z P:y P:z S P:x S P:x S P:x P:x P:z P:y -7.106 -6.615 -5.256 -6.615 -6.615 -5.256 -7.106 -7.106 -6.615 -5.256 -6.984 -5.256 -18.727 -5.256 -17.248 -7.106 -17.248 -5.256 -6.984 -5.256 4.785 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.33 0.67 2.00 0.67 2.00 1.00 2.00 0.67 1.33 0.67 0.00 6 34 19 26 27 18 6 9 33 17 3 19 9 18 2 9 3 19 3 15 18 N H C H H C N N H C S C N C S N S C S C C -12.200 1.00 76 A 12.06 7.19 7.18 6.19 5.93 5.36 4.17 3.33 2.77 2.41 1.93 1.88 1.76 1.74 1.71 1.59 1.58 1.47 1.43 1.18 1.04 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 3 1 P:y S S P:y S S P:x P:x P:y S S S P:z P:z P:y P:x P:z P:x S S P:y -5.256 -6.615 -13.850 -7.106 -6.615 -18.727 -5.256 -7.106 -5.256 -6.615 -18.727 -6.615 -5.256 -7.106 -7.106 -7.106 -5.256 -6.984 -6.615 -17.248 -5.256 0.67 1.00 2.00 1.00 1.00 2.00 0.67 1.00 0.67 1.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.00 2.00 0.67 22 38 21 12 36 12 24 13 21 37 11 28 22 12 10 10 24 5 35 5 25 C H C N H N C N C H N H C N N N C S H S C -12.077 1.00 77 A 7.91 7.41 7.23 5.88 5.88 5.04 4.52 3.47 3.26 2.71 2.68 2.38 2.10 2.07 1.97 1.92 1.68 1.55 1.55 1.52 1.51 1.32 1.29 1.08 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 3 1 1 P:x S S S P:z S P:y P:z P:x P:z P:z S P:x P:z S P:z S S S P:y P:y S P:x P:y -5.256 -13.850 -6.615 -6.615 -5.256 -18.727 -5.256 -7.106 -7.106 -5.256 -6.984 -6.615 -5.256 -7.106 -6.615 -5.256 -18.727 -6.615 -6.615 -7.106 -7.106 -17.248 -7.106 -5.256 0.67 2.00 1.00 1.00 0.67 2.00 0.67 1.00 1.00 0.67 1.33 1.00 0.67 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 16 15 33 31 18 8 16 9 8 16 3 30 15 8 27 19 7 32 38 8 6 3 6 22 C C H H C N C N N C S H C N H C N H H N N S N C -11.862 1.00 78 A 8.32 8.14 7.63 7.55 5.84 5.81 5.61 4.81 4.57 4.29 2.74 2.37 2.11 1.85 1.67 1.22 1.21 1.16 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 P:y P:x P:x S P:y S P:x P:x P:z P:x P:y P:y P:z P:y S P:x S P:y P:z -7.106 -7.106 -7.106 -6.615 -7.106 -6.615 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -6.615 4.785 -17.248 -5.256 -5.256 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.00 2.00 0.67 0.67 11 10 12 28 10 39 25 11 12 20 21 22 20 20 38 20 4 24 21 N N N H N H C N N C C C C C H C S C C -11.699 1.00 79 A 11.51 7.53 6.55 5.79 5.69 5.56 5.45 4.66 3.91 3.25 2.50 2.36 1.65 1.60 1.57 1.54 1.49 1.46 1.43 1.25 1.14 1.08 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 2 2 P:z S P:y S P:x P:z P:z P:y P:x P:z P:x P:z P:z S P:x S P:x P:x P:z S P:y P:y P:z P:z -7.106 -6.615 -7.106 -6.615 -7.106 -5.256 -5.256 -7.106 -7.106 -7.106 -5.256 -7.106 -5.256 -17.248 -5.256 -6.615 -5.256 -7.106 -5.256 -6.615 -5.256 -5.256 -6.984 4.785 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 2.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.33 0.00 8 27 6 34 7 19 14 7 6 6 15 7 18 2 16 33 14 8 15 31 16 19 3 14 N H N H N C C N N N C N C S C H C N C H C C S C -11.241 1.00 80 A 11.22 9.02 6.27 4.99 4.91 4.13 4.06 3.46 3.33 3.23 3.22 2.45 2.33 1.90 1.80 1.64 1.61 1.52 1.51 1.49 1.48 1.33 1.05 1.03 1.03 1.02 1.01 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 S P:y P:x P:x P:x S P:x S S P:x S S P:z P:y P:y S P:x S P:z P:y P:y P:z P:z P:y P:y S P:y -6.615 -7.106 -5.256 -5.256 -5.256 -6.615 -7.106 -18.727 -6.615 -7.106 -18.727 -6.615 -5.256 -7.106 -5.256 -17.248 -7.106 -17.248 -7.106 -5.256 -5.256 -7.106 -5.256 -5.256 -7.106 -6.615 -5.256 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 1.00 0.67 2.00 1.00 2.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 38 12 22 21 24 36 13 12 35 11 11 28 24 10 23 5 10 4 11 22 21 13 23 24 11 39 20 H N C C C H N N H N N H C N C S N S N C C N C C N H C -11.088 1.00 81 A 12.23 11.80 10.08 9.61 7.23 6.14 4.99 4.22 3.72 3.10 2.59 2.49 2.42 2.41 2.10 1.85 1.68 1.66 1.63 1.58 -1.22 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:z P:z S P:z P:z P:z P:x P:x P:z S P:x S P:y P:x P:y P:z P:x P:z P:z -5.256 -5.256 -5.256 -7.106 -6.615 -7.106 -7.106 -6.984 -7.106 -5.256 -5.256 -6.615 -5.256 -6.615 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 4.785 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.33 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.00 22 21 23 12 37 13 11 5 12 21 24 35 22 36 21 23 23 20 13 25 21 C C C N H N N S N C C H C H C C C C N C C -11.040 1.00 82 A 9.08 8.14 7.71 6.37 5.71 5.57 5.45 5.32 3.51 3.30 2.87 2.71 2.49 2.29 2.27 2.17 1.75 1.68 1.28 1.28 1.12 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 1 1 1 S P:y P:z P:z P:z S P:z P:z S S P:x S P:x P:x P:x S S P:z P:x P:x P:y -6.615 -7.106 -5.256 -5.256 -7.106 -6.615 -5.256 -7.106 -6.615 -18.727 -7.106 -18.727 -5.256 -5.256 -5.256 -6.615 -17.248 -5.256 -5.256 -7.106 -7.106 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 1.00 1.00 33 8 16 18 7 32 15 9 31 8 8 7 17 16 15 27 3 17 18 6 6 H N C C N H C N H N N N C C C H S C C N N -10.944 1.00 83 A 9.89 9.45 8.45 6.44 6.22 5.93 5.89 5.66 5.64 4.08 3.42 3.14 2.82 2.67 1.84 1.55 1.48 1.38 1.28 1.24 1.10 1.07 1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y S P:x P:x P:y P:x P:x P:x P:y P:x S P:y P:y P:x P:x S P:y P:x P:z S P:y P:z -5.256 -5.256 -6.615 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -6.984 -6.615 -7.106 -7.106 -7.106 -5.256 -6.615 -5.256 -5.256 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1.20 1.17 1.14 1.03 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 3 1 2 1 1 1 1 1 1 1 P:z P:z P:z P:z P:x P:x P:y P:z P:z P:z P:z P:x S P:x P:x P:y P:z P:y S P:z P:x S P:y P:x P:y P:x P:y S P:y P:y S -7.106 -5.256 -5.256 -7.106 -7.106 -6.984 -6.984 -5.256 -5.256 -5.256 -6.984 -5.256 -6.615 -5.256 -5.256 -5.256 -5.256 -6.984 -6.615 -7.106 -5.256 -17.248 -5.256 -6.984 -7.106 -7.106 -5.256 -6.615 -5.256 -7.106 -6.615 1.00 0.67 0.67 1.00 1.00 1.33 1.33 0.67 0.67 0.67 1.33 0.67 1.00 0.67 0.67 0.67 0.67 1.33 1.00 1.00 0.67 2.00 0.67 1.33 1.00 1.00 0.67 1.00 0.67 1.00 1.00 13 25 20 11 9 5 4 23 22 24 5 17 36 24 18 23 19 3 34 9 19 4 16 3 8 12 18 37 24 10 38 N C C N N S S C C C S C H C C C C S H N C S C S N N C H C N H -10.205 1.00 86 A 12.58 7.66 5.96 5.66 3.97 3.88 2.68 2.34 2.30 2.21 2.00 1.99 1.84 1.75 1.37 1.25 1.25 1.19 1.14 1.08 1.07 1.05 1.00 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 2 1 S P:z P:z P:y P:z P:z P:x P:z P:z P:z P:z P:y P:z P:z P:y P:z P:x P:z P:z P:x S P:y P:z -6.615 -5.256 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1.33 1.00 1.00 0.67 0.67 0.67 1.00 0.67 2.00 30 17 16 9 34 4 3 20 16 3 23 24 4 19 18 9 25 22 13 5 4 11 10 19 15 20 31 18 20 H C C N H S S C C S C C S C C N C C N S S N N C C C H C C -10.052 1.00 88 A 9.18 6.57 4.81 4.55 4.28 3.86 3.64 3.01 2.95 2.85 2.71 2.61 2.61 2.57 2.34 2.23 2.04 1.92 1.90 1.53 1.44 1.39 1.12 1.07 1.01 2 3 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 P:y S P:x S P:x P:y P:x S P:x P:x P:y P:y S P:x S P:z P:y P:y P:y P:x P:y P:x P:y P:x P:z -6.984 -17.248 -7.106 -6.615 -6.984 -5.256 -5.256 -18.727 -5.256 -5.256 -7.106 -7.106 -13.850 -5.256 -6.615 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 1.33 2.00 1.00 1.00 1.33 0.67 0.67 2.00 0.67 0.67 1.00 1.00 2.00 0.67 1.00 1.33 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 4 4 9 36 3 22 18 11 20 17 11 9 20 19 30 4 16 19 17 23 20 22 3 21 20 S S N H S C C N C C N N C C H S C C C C C C S C C -9.933 1.00 89 A 14.67 11.16 7.77 7.59 7.01 5.11 4.64 2.69 2.25 2.11 1.69 1.51 1.35 1.24 1.19 1.18 1.08 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 3 S P:z P:z P:x P:z P:z S P:x P:y P:z P:x P:y P:x P:z P:y P:y S P:x S -6.615 -5.256 -5.256 -5.256 -7.106 -7.106 -6.615 -5.256 -5.256 -7.106 -7.106 -6.984 -7.106 -5.256 -7.106 -6.984 -6.615 -6.984 -17.248 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.33 1.00 0.67 1.00 1.33 1.00 1.33 2.00 37 20 22 22 11 10 36 20 22 12 11 4 10 21 10 5 31 4 2 H C C C N N H C C N N S N C N S H S S -9.822 1.00 90 A 8.74 7.92 6.90 6.28 5.02 4.62 4.60 3.76 3.41 2.52 2.51 2.44 2.42 2.36 2.17 2.00 1.72 1.62 1.56 1.54 1.36 1.28 1.17 1.02 1 1 1 3 1 1 2 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 P:y S P:x S P:x P:x P:x S P:y P:y P:z S P:y S P:x P:z S P:y P:z S P:z S P:z P:y -5.256 -6.615 -7.106 -17.248 -5.256 -7.106 -6.984 -18.727 -6.984 -5.256 -6.984 -6.615 -7.106 -13.850 -5.256 -5.256 -6.615 -6.984 -7.106 -6.615 -5.256 -6.615 -7.106 -7.106 0.67 1.00 1.00 2.00 0.67 1.00 1.33 2.00 1.33 0.67 1.33 1.00 1.00 2.00 0.67 0.67 1.00 1.33 1.00 1.00 0.67 1.00 1.00 1.00 16 31 7 2 14 8 2 7 2 14 2 30 6 14 22 14 33 5 6 36 20 37 7 7 C H N S C N S N S C S H N C C C H S N H C H N N -9.687 1.00 91 A 9.44 8.57 6.54 5.19 4.44 3.07 2.88 2.61 2.53 2.46 2.25 2.03 1.99 1.95 1.89 1.77 1.66 1.65 1.61 1.55 1.31 1.31 1.30 1.28 1.26 1.20 1.11 1.05 1 2 1 1 1 3 1 2 1 1 2 1 1 1 1 1 2 1 1 3 1 1 1 1 1 1 2 2 S P:y P:z P:x P:x S P:y P:x S P:y P:z P:y P:x P:x P:z P:z S S P:y S P:x P:z P:z P:z P:y P:y S P:x -6.615 -6.984 -5.256 -5.256 -5.256 -17.248 -7.106 -6.984 -6.615 -5.256 -6.984 -5.256 -5.256 -5.256 -7.106 -5.256 -13.850 -6.615 -7.106 -17.248 -7.106 -5.256 -5.256 -7.106 -5.256 -7.106 -18.727 4.785 1.00 1.33 0.67 0.67 0.67 2.00 1.00 1.33 1.00 0.67 1.33 0.67 0.67 0.67 1.00 0.67 2.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 0.67 1.00 2.00 0.00 35 5 22 16 22 5 7 2 30 14 5 25 20 21 10 14 23 36 8 2 6 20 15 11 24 11 7 21 H S C C C S N S H C S C C C N C C H N S N C C N C N N C -9.639 1.00 92 A 9.92 8.77 5.46 5.39 5.22 4.76 4.36 3.88 3.31 3.01 2.62 2.55 2.52 2.20 1.92 1.90 1.88 1.35 1.26 1.19 1.16 1.00 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 3 1 3 1 1 P:y P:y P:x S S P:y P:x P:x P:z P:z P:y P:z P:x P:y P:z P:x P:y S S S P:x P:z -5.256 -7.106 -5.256 -6.615 -6.615 -7.106 -7.106 -6.984 -5.256 -5.256 -7.106 -6.984 -5.256 -6.984 -5.256 -5.256 -5.256 -17.248 -6.615 -17.248 -7.106 -7.106 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.33 0.67 0.67 1.00 1.33 0.67 1.33 0.67 0.67 0.67 2.00 1.00 2.00 1.00 1.00 14 7 16 30 35 6 6 2 22 14 8 5 22 5 15 14 25 2 36 5 8 7 C N C H H N N S C C N S C S C C C S H S N N -9.499 1.00 93 A 15.97 15.20 8.13 4.88 4.78 3.77 3.64 3.51 3.12 2.74 2.48 2.37 2.33 2.27 2.13 1.26 1.19 1.16 1.11 1.04 1 1 2 1 2 2 3 1 1 1 1 2 1 1 2 1 1 1 1 2 P:z S P:z S P:y P:x S P:z P:z P:y P:x S P:y P:z P:z P:y P:x P:x P:z P:z -5.256 -6.615 -6.984 -6.615 -6.984 -6.984 -17.248 -5.256 -5.256 -5.256 -5.256 -13.850 -7.106 -5.256 4.785 -5.256 -7.106 -5.256 -7.106 4.785 0.67 1.00 1.33 1.00 1.33 1.33 2.00 0.67 0.67 0.67 0.67 2.00 1.00 0.67 0.00 0.67 1.00 0.67 1.00 0.00 16 32 3 31 3 3 3 15 19 18 19 17 8 17 15 14 7 16 9 17 C H S H S S S C C C C C N C C C N C N C -9.224 1.00 94 A 7.39 7.08 5.95 5.93 5.91 5.55 5.10 4.90 3.93 3.84 3.00 2.81 2.14 1.66 1.51 1.47 1.30 1.21 1.19 1.16 1.09 1 2 1 1 1 1 1 1 1 1 3 2 4 1 2 1 2 1 2 2 2 S P:y P:x S P:y P:y S P:y P:y P:y S P:z S P:x S P:y P:y S P:y P:z P:z -6.615 -6.984 -5.256 -6.615 -5.256 -5.256 -6.615 -5.256 -7.106 -7.106 -17.248 -6.984 -5.116 -7.106 -18.727 -5.256 4.785 -6.615 4.785 -6.984 -6.984 1.00 1.33 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 2.00 1.33 2.00 1.00 2.00 0.67 0.00 1.00 0.00 1.33 1.33 36 5 22 35 25 22 38 24 12 13 5 5 1 13 13 16 24 31 25 3 2 H S C H C C H C N N S S Mn N N C C H C S S -9.137 1.00 95 A 6.79 3.71 3.57 3.23 2.58 2.52 2.45 2.39 2.38 2.35 2.23 2.00 1.98 1.93 1.87 1.79 1.75 1.73 1.72 1.67 1.63 1.60 1.56 1.46 1.40 1.38 1.37 1.37 1.32 1.28 1.14 1.10 1.03 1.02 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 4 2 1 1 1 1 1 2 3 1 2 1 1 P:y P:x P:x S P:z S S S P:y P:x P:y P:x P:x P:y P:y P:y P:y P:x P:z P:y P:y S P:y P:y P:x P:x S P:z S S P:y P:z P:z P:y -6.984 -5.256 -5.256 -6.615 -6.984 -6.615 -6.615 -6.615 -7.106 -6.984 -7.106 -5.256 -6.984 -5.256 -7.106 -5.256 -5.256 4.785 -6.984 -5.256 -5.256 -5.116 -6.984 -5.256 -5.256 -7.106 -6.615 -5.256 -18.727 -17.248 -5.256 -6.984 -7.106 -5.256 1.33 0.67 0.67 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 0.67 1.33 0.67 1.00 0.67 0.67 0.00 1.33 0.67 0.67 2.00 1.33 0.67 0.67 1.00 1.00 0.67 2.00 2.00 0.67 1.33 1.00 0.67 5 22 23 38 3 33 31 35 11 4 12 21 3 16 9 19 22 23 4 20 24 1 4 21 16 8 32 21 12 5 18 5 12 25 S C C H S H H H N S N C S C N C C C S C C Mn S C C N H C N S C S N C -9.026 1.00 96 A 7.98 7.71 6.04 6.03 4.19 3.85 3.80 2.70 2.46 2.45 2.30 2.26 2.07 1.72 1.48 1.46 1.40 1.40 1.34 1.25 1.10 1.07 1.04 1.03 1 1 1 2 1 2 2 1 3 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 P:z S S P:y P:z P:x P:z P:y S S P:y P:y P:z P:y P:x P:x P:z P:y P:x P:z P:z P:y P:y P:z -5.256 -6.615 -6.615 -6.984 -5.256 -6.984 -6.984 -7.106 -17.248 -6.615 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 4.785 -7.106 -6.984 -6.984 -5.256 -6.984 -7.106 -6.984 0.67 1.00 1.00 1.33 0.67 1.33 1.33 1.00 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.00 1.33 1.33 0.67 1.33 1.00 1.33 16 33 32 3 17 3 3 12 3 31 22 18 15 19 19 18 17 9 4 2 18 4 11 4 C H H S C S S N S H C C C C C C C N S S C S N S -8.578 1.00 97 A 9.94 9.49 4.86 4.15 3.73 3.09 2.91 2.42 2.30 2.28 2.23 2.19 2.09 1.87 1.84 1.76 1.60 1.50 1.39 1.36 1.33 1.31 1.27 1.26 1.26 1.24 1.16 1.15 1.14 1.14 1.12 1.10 1.07 1 2 1 2 1 2 1 1 1 1 2 3 1 1 1 3 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 P:x P:z P:y P:x P:x S P:x P:y P:y S P:y S P:z P:x P:y P:z P:z S S D:xy P:z S S P:y P:z P:y P:x S S D:z2 P:y P:z P:x -7.106 -6.984 -7.106 -6.984 -5.256 -18.727 -7.106 -5.256 -5.256 -6.615 -6.984 -17.248 -7.106 -5.256 -7.106 -0.794 -5.256 -18.727 -6.615 -7.005 -7.106 -18.727 -6.615 -5.256 -5.256 -7.106 -6.984 -18.727 -13.850 -7.005 -5.256 -7.106 4.785 1.00 1.33 1.00 1.33 0.67 2.00 1.00 0.67 0.67 1.00 1.33 2.00 1.00 0.67 1.00 0.00 0.67 2.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 1.33 2.00 2.00 1.00 0.67 1.00 0.00 8 2 12 2 14 8 7 22 16 31 4 2 8 16 11 1 15 12 26 1 6 7 36 20 14 8 4 11 14 1 15 12 14 N S N S C N N C C H S S N C N Mn C N H Mn N N H C C N S N C Mn C N C -8.374 1.00 98 A 16.25 12.35 5.50 5.38 4.19 3.72 3.65 3.34 3.26 2.27 2.26 2.22 2.19 2.15 2.01 1.85 1.77 1.52 1.20 1.10 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 P:z P:z P:z P:z P:x S P:y P:z D:xy P:z P:x P:z P:z P:x S P:x P:x P:y P:x P:z -7.106 -7.106 -5.256 -5.256 -7.106 -6.615 -7.106 -5.256 -7.005 -6.984 -7.106 -6.984 -5.256 -5.256 -6.615 -7.106 -6.984 -7.106 -5.256 -5.256 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.33 1.00 1.33 0.67 0.67 1.00 1.00 1.33 1.00 0.67 0.67 12 10 21 20 12 37 13 22 1 4 10 5 25 20 35 13 5 10 25 24 N N C C N H N C Mn S N S C C H N S N C C -8.297 1.00 99 A 10.06 6.01 5.50 4.22 4.16 4.07 3.96 3.67 3.62 3.15 2.64 2.59 2.37 1.82 1.78 1.77 1.59 1.39 1.33 1.25 1.11 1.09 1.07 1.07 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 P:y P:y P:y P:y P:x P:z P:x P:y P:x P:y D:z2 P:z D:xy P:x P:y S S P:x P:z P:x P:x P:x P:z P:z -7.106 -6.984 -7.106 -7.106 -7.106 -7.106 -7.106 -5.256 -7.106 -7.106 -7.005 -7.106 -7.005 -6.984 -5.256 -18.727 -6.615 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -6.984 1.00 1.33 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.33 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.33 13 5 6 8 8 10 13 14 6 12 1 12 1 3 15 13 30 14 6 20 21 15 8 4 N S N N N N N C N N Mn N Mn S C N H C N C C C N S -8.118 1.00 100 A 10.21 9.63 5.71 5.36 4.17 3.89 3.87 3.65 3.16 3.06 2.90 2.52 2.34 2.22 2.09 2.07 1.91 1.76 1.60 1.58 1.32 1.29 1.29 1.17 1.00 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 P:y P:y P:y P:y P:x P:y P:x D:xz P:y D:xy P:x S P:z P:x P:x P:y P:x S D:z2 P:y S P:y D:yz P:x P:y -7.106 -7.106 -7.106 -6.984 -7.106 -5.256 -7.106 -7.005 -7.106 -7.005 -5.256 -6.615 -7.106 -5.256 -7.106 -6.984 -6.984 -18.727 -7.005 -5.256 -6.615 -7.106 -7.005 -6.984 -5.256 1.00 1.00 1.00 1.33 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.33 1.33 2.00 1.00 0.67 1.00 1.00 1.00 1.33 0.67 8 13 6 5 6 14 13 1 9 1 15 30 8 16 8 3 2 13 1 15 32 7 1 5 19 N N N S N C N Mn N Mn C H N C N S S N Mn C H N Mn S C -7.974 1.00 101 A 17.28 13.82 9.90 8.79 5.14 3.77 3.54 2.70 2.68 2.28 2.14 1.70 1.50 1.24 1.09 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 P:y P:y P:x D:xy D:yz S D:xz P:z P:x P:x P:y P:y P:x P:y P:x -7.106 -6.984 -7.106 -7.005 -7.005 -18.727 -7.005 -7.106 -6.984 -7.106 -6.984 -7.106 -7.106 4.785 -5.256 1.00 1.33 1.00 1.00 1.00 2.00 1.00 1.00 1.33 1.00 1.33 1.00 1.00 0.00 0.67 9 3 9 1 1 9 1 9 3 8 5 13 13 17 17 N S N Mn Mn N Mn N S N S N N C C -7.454 1.00 102 A 25.55 17.04 6.09 5.57 5.07 4.54 3.33 3.20 2.78 2.77 2.54 2.06 1.84 1.47 1.35 1.28 1.24 1.08 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 P:z P:z P:x P:z D:yz P:y P:x P:x D:xz P:y P:x P:y P:z P:z P:x P:x P:z D:x2-y2 -6.984 -7.106 -6.984 -5.256 -7.005 -6.984 -6.984 -7.106 -7.005 -7.106 -7.106 -6.984 -5.256 -7.106 -5.256 -5.256 -7.106 -7.005 1.33 1.00 1.33 0.67 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.33 0.67 1.00 0.67 0.67 1.00 1.00 5 13 5 25 1 5 3 13 1 13 9 3 24 10 25 19 12 1 S N S C Mn S S N Mn N N S C N C C N Mn -7.135 1.00 103 A 24.00 10.96 10.53 8.30 5.94 5.71 4.22 3.76 2.14 2.05 1.91 1.37 1.21 2 1 1 2 1 2 1 1 1 2 2 2 1 P:x P:x P:y P:y P:x P:z D:xz P:z P:y P:z P:x P:x P:z -6.984 -7.106 -7.106 -6.984 -5.256 -6.984 -7.005 -7.106 -5.256 -6.984 -6.984 -6.984 -5.256 1.33 1.00 1.00 1.33 0.67 1.33 1.00 1.00 0.67 1.33 1.33 1.33 0.67 3 9 9 3 19 5 1 13 19 3 4 5 25 S N N S C S Mn N C S S S C -6.925 1.00 104 A 17.49 15.69 12.61 8.89 6.34 5.42 2.66 2.37 1.96 1.49 1.24 1.23 1.21 1.18 1.07 1.05 1.02 1 2 1 1 2 2 1 2 1 2 1 1 1 3 1 2 1 D:x2-y2 P:x D:yz D:xz P:z P:y D:xy P:x P:y S P:y P:z P:x P:x P:x P:y P:y -7.005 -6.984 -7.005 -7.005 -6.984 -6.984 -7.005 -6.984 -7.106 -18.727 -7.106 -7.106 -7.106 -0.794 -7.106 -6.984 -7.106 1.00 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.00 2.00 1.00 1.00 1.00 0.00 1.00 1.33 1.00 1 4 1 1 4 4 1 3 12 11 11 11 9 1 12 3 9 Mn S Mn Mn S S Mn S N N N N N Mn N S N -6.715 1.00 105 A 16.23 12.06 10.60 6.30 4.78 3.75 3.64 3.50 2.53 2.18 2.11 1.86 1.86 1.84 1.78 1.65 1.53 1.52 1.44 1.20 1.06 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 D:xz P:z D:z2 D:xy D:yz P:x P:x P:x P:y S P:z P:x P:y P:y P:x P:y P:x P:z P:y P:y S -7.005 -6.984 -7.005 -7.005 -7.005 -5.256 -6.984 -7.106 -7.106 -18.727 -7.106 -6.984 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -5.256 -6.984 -18.727 1.00 1.33 1.00 1.00 1.00 0.67 1.33 1.00 1.00 2.00 1.00 1.33 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.33 2.00 1 2 1 1 1 18 3 7 11 7 7 2 17 9 17 18 19 8 15 2 11 Mn S Mn Mn Mn C S N N N N S C N C C C N C S N -6.543 1.00 106 A 12.20 9.89 8.81 8.03 7.62 5.75 3.34 2.86 2.41 2.14 1.93 1.92 1.77 1.61 1.51 1.43 1.42 1.40 1.33 1.30 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z D:xz P:z P:z P:x P:z P:x P:y P:x P:x P:y D:x2-y2 P:y P:x D:z2 P:x P:y -5.256 -5.256 -5.256 -7.106 -7.005 -7.106 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -7.005 -5.256 -5.256 -7.005 -5.256 -7.106 0.67 0.67 0.67 1.00 1.00 1.00 1.33 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 24 23 25 10 1 11 5 24 21 23 24 25 10 23 1 25 19 1 17 7 C C C N Mn N S C C C C C N C Mn C C Mn C N -6.496 1.00 107 A 11.15 9.88 9.32 7.99 5.02 4.50 3.98 3.96 3.69 3.27 2.93 2.77 2.37 1.87 1.86 1.50 1.34 1.21 1.20 1.11 1.05 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 P:x P:x P:x D:z2 P:y P:y P:y P:y P:x P:y P:y P:x D:yz P:z P:z P:x P:x P:x D:x2-y2 P:x P:z -5.256 -5.256 -5.256 -7.005 -5.256 -7.106 -5.256 -5.256 -6.984 -7.106 -6.984 -7.106 -7.005 -5.256 -6.984 -7.106 -7.106 -6.984 -7.005 -5.256 -6.984 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.33 1.00 1.33 1.00 1.00 0.67 1.33 1.00 1.00 1.33 1.00 0.67 1.33 18 17 19 1 18 6 19 17 3 7 3 6 1 24 2 7 8 2 1 15 5 C C C Mn C N C C S N S N Mn C S N N S Mn C S -6.426 1.00 108 A 25.13 12.73 8.20 5.85 4.52 4.04 4.02 3.84 3.15 2.41 2.06 1.91 1.39 1.22 1.07 1.01 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 D:z2 D:xz D:x2-y2 P:z P:z P:y D:yz P:z P:x P:x P:z P:x P:y P:z P:x P:z -7.005 -7.005 -7.005 -6.984 -5.256 -7.106 -7.005 -5.256 -6.984 -7.106 -5.256 -6.984 -7.106 -7.106 -5.256 -7.106 1.00 1.00 1.00 1.33 0.67 1.00 1.00 0.67 1.33 1.00 0.67 1.33 1.00 1.00 0.67 1.00 1 1 1 4 23 11 1 25 4 11 24 2 7 7 25 12 Mn Mn Mn S C N Mn C S N C S N N C N -6.087 1.00 109 A 12.16 12.14 9.24 8.63 7.99 7.32 4.92 3.98 3.97 2.42 2.36 2.14 2.03 1.46 1.45 1.32 1.24 1.19 1.08 1 1 2 2 1 1 1 2 2 4 1 2 2 1 1 2 2 2 3 D:yz D:x2-y2 P:y P:y D:z2 P:y P:x P:z P:x S P:z P:z S D:xz P:z S P:x P:y P:x -7.005 -7.005 -6.984 -6.984 -7.005 -7.106 -7.106 -6.984 -6.984 -5.116 -7.106 -6.984 -18.727 -7.005 -7.106 -18.727 -6.984 4.785 -0.794 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.33 2.00 1.00 1.33 2.00 1.00 1.00 2.00 1.33 0.00 0.00 1 1 4 2 1 11 7 4 2 1 11 2 11 1 7 7 4 20 1 Mn Mn S S Mn N N S S Mn N S N Mn N N S C Mn -5.808 1.00 110 A 11.27 8.73 7.15 6.58 6.44 5.27 4.37 3.73 3.73 3.53 3.48 3.03 2.71 2.24 2.05 1.68 1.42 1.32 1.31 1.25 1.15 1.13 1.05 1 1 1 1 1 2 1 1 2 2 1 3 2 1 1 2 1 2 2 3 1 1 1 D:xy D:yz P:y P:z D:z2 P:z P:x P:y P:y P:y P:z P:y S P:z P:x S P:x P:x P:y P:x P:y P:x P:y -7.005 -7.005 -7.106 -7.106 -7.005 -6.984 -7.106 -7.106 -6.984 -6.984 -7.106 -0.794 -18.727 -7.106 -7.106 -18.727 -7.106 -6.984 4.785 -0.794 -7.106 -7.106 -7.106 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.00 0.00 2.00 1.00 1.00 2.00 1.00 1.33 0.00 0.00 1.00 1.00 1.00 1 1 11 11 1 2 7 12 4 2 7 1 11 8 8 7 12 2 20 1 9 11 6 Mn Mn N N Mn S N N S S N Mn N N N N N S C Mn N N N -5.714 1.00 111 A 20.12 17.96 7.19 6.65 5.74 4.51 3.87 2.49 2.45 2.35 2.09 2.03 1.40 1.28 1.21 1.07 1.02 1.00 1 1 2 2 2 1 1 1 1 1 1 1 2 3 1 2 2 2 D:x2-y2 D:xy P:x P:x P:y P:y D:yz P:z P:y P:x P:y D:z2 S P:z P:y S P:y P:x -7.005 -7.005 -6.984 -6.984 -6.984 -7.106 -7.005 -7.106 -7.106 -7.106 -7.106 -7.005 -18.727 -0.794 -7.106 -18.727 4.785 -6.984 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 1.00 2.00 0.00 1.33 1 1 4 2 4 11 1 7 7 7 13 1 7 1 9 11 20 3 Mn Mn S S S N Mn N N N N Mn N Mn N N C S -5.509 1.00 112 A 23.84 16.63 15.72 11.71 3.00 2.25 1.54 1.43 1.41 1.33 1.18 1.13 1.10 1.08 1.07 1.05 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 P:z P:z D:x2-y2 P:x P:x P:z D:xz P:y P:z P:z P:y D:yz P:z P:z P:z P:x -6.984 -7.106 -7.005 -6.984 -7.106 -5.256 -7.005 -7.106 -7.106 -5.256 -6.984 -7.005 -5.256 -6.984 -5.256 -7.106 1.33 1.00 1.00 1.33 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.00 0.67 1.33 0.67 1.00 4 10 1 4 10 20 1 10 12 24 4 1 21 5 25 7 S N Mn S N C Mn N N C S Mn C S C N -5.184 1.00 113 A 11.21 10.92 7.83 6.63 4.91 4.57 3.97 3.91 3.40 3.15 2.94 2.73 1.80 1.78 1.50 1.41 1.26 1.23 1.14 1.09 1.03 1.03 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 4 1 3 P:x D:z2 P:x P:y D:x2-y2 P:x P:x P:x P:y P:z D:xz P:z P:y P:x P:x S P:x P:z P:z S P:y P:z -6.984 -7.005 -7.106 -7.106 -7.005 -6.984 -7.106 -7.106 -6.984 -7.106 -7.005 -6.984 -5.256 -7.106 -7.106 -18.727 -5.256 -7.106 -7.106 -5.116 -5.256 -0.794 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.33 0.67 1.00 1.00 2.00 0.67 1.00 1.00 2.00 0.67 0.00 2 1 7 6 1 4 8 6 2 10 1 2 14 9 11 7 19 11 7 1 15 1 S Mn N N Mn S N N S N Mn S C N N N C N N Mn C Mn -5.136 1.00 114 A 20.57 9.41 6.58 6.27 5.53 4.39 3.22 3.09 3.00 2.43 2.37 2.22 2.00 1.92 1.54 1.48 1.46 1.40 1.39 1.20 1.09 1.07 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 3 P:y P:y P:y D:x2-y2 D:z2 P:x D:yz P:z D:xy P:x P:y P:y P:y P:z P:z P:x P:z P:z P:y P:y P:x P:z -6.984 -7.106 -7.106 -7.005 -7.005 -7.106 -7.005 -6.984 -7.005 -5.256 -7.106 -5.256 -5.256 -7.106 -7.106 -5.256 -7.106 -7.106 -7.106 -6.984 -6.984 -0.794 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.33 1.33 0.00 2 6 7 1 1 6 1 2 1 15 9 14 15 10 6 19 7 11 8 3 3 1 S N N Mn Mn N Mn S Mn C N C C N N C N N N S S Mn -4.741 1.00 115 A 13.87 12.67 10.68 8.92 5.27 4.95 4.46 2.96 2.64 2.63 2.47 2.13 2.00 1.89 1.39 1.20 1.15 1.11 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 P:z P:z P:x P:z D:z2 P:z P:x P:z D:xz P:z P:z P:x P:y P:z P:z P:x P:x P:y -7.106 -6.984 -6.984 -5.256 -7.005 -5.256 -7.106 -7.106 -7.005 -7.106 -6.984 -5.256 -7.106 -5.256 -7.106 -5.256 -6.984 -5.256 1.00 1.33 1.33 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.33 0.67 1.00 0.67 1.00 0.67 1.33 0.67 11 4 4 21 1 25 11 13 1 12 5 21 11 24 10 25 2 21 N S S C Mn C N N Mn N S C N C N C S C -4.507 1.00 116 A 35.00 13.49 6.51 5.71 5.31 5.04 3.72 2.77 2.61 1.84 1.62 1.37 1.34 1.27 2 1 1 2 1 1 1 1 1 1 2 1 1 1 P:y P:y P:x P:x P:x P:y D:yz P:x P:x D:xy P:x P:z P:y P:y -6.984 -7.106 -7.106 -6.984 -5.256 -5.256 -7.005 -7.106 -5.256 -7.005 -6.984 -7.106 -7.106 -5.256 1.33 1.00 1.00 1.33 0.67 0.67 1.00 1.00 0.67 1.00 1.33 1.00 1.00 0.67 2 7 7 2 15 15 1 9 19 1 3 7 8 19 S N N S C C Mn N C Mn S N N C -4.092 0.00 117 A 30.05 13.98 6.06 4.78 4.54 4.37 3.58 3.47 2.75 2.17 1.89 1.53 1.46 1.45 1.42 1.37 1 2 2 1 1 1 1 1 2 1 2 2 1 2 2 1 D:xy P:x P:z D:x2-y2 D:z2 D:yz P:y P:y P:z D:xz P:y S P:z S P:x P:x -7.005 -6.984 -6.984 -7.005 -7.005 -7.005 -7.106 -7.106 -6.984 -7.005 -6.984 -18.727 -7.106 -18.727 -6.984 -7.106 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 2.00 1.00 2.00 1.33 1.00 1 4 4 1 1 1 12 13 2 1 4 13 12 12 2 13 Mn S S Mn Mn Mn N N S Mn S N N N S N -3.884 1.00 118 A 20.67 20.60 19.57 3.56 2.84 2.46 2.29 2.28 2.02 1.67 1.36 1.22 1.07 1 1 2 1 1 1 2 2 1 1 1 2 1 D:yz D:xz P:z P:x P:z P:y P:x S P:y P:z P:y P:y D:z2 -7.005 -7.005 -6.984 -7.106 -7.106 -7.106 -6.984 -18.727 -7.106 -7.106 -7.106 -6.984 -7.005 1.00 1.00 1.33 1.00 1.00 1.00 1.33 2.00 1.00 1.00 1.00 1.33 1.00 1 1 2 8 8 12 2 8 9 7 8 2 1 Mn Mn S N N N S N N N N S Mn -2.452 0.00 119 A 13.16 11.70 10.27 8.31 7.61 6.95 4.93 3.87 3.07 2.54 2.22 1.97 1.96 1.89 1.87 1.73 1.71 1.71 1.65 1.39 1.30 1.27 1.15 -1.13 -1.12 -1.03 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 3 2 2 P:z P:z P:z P:z P:z P:z P:z P:x P:z P:x P:z P:x P:y P:x P:x P:x P:x P:y P:y P:z P:y S P:y P:z P:z P:z -7.106 -5.256 -6.984 -7.106 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -6.984 -5.256 -6.984 -6.984 -5.256 -7.106 -5.256 -7.106 -5.256 -7.106 -7.106 -6.615 -5.256 3.656 4.785 7.935 1.00 0.67 1.33 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 0.67 1.33 1.33 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.00 0.00 0.00 12 23 5 13 25 21 20 12 10 23 4 20 5 5 25 13 21 12 23 11 13 37 25 5 23 12 N C S N C C C N N C S C S S C N C N C N N H C S C N -2.269 0.00 120 A 10.72 10.37 8.53 8.38 8.00 5.94 5.64 5.47 5.20 3.96 3.53 3.44 2.55 2.42 1.86 1.70 1.68 1.46 1.22 -1.04 -1.02 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 3 P:x P:y P:x P:x P:x P:x P:y P:y P:y P:x P:y P:y P:y P:y P:y P:x P:y P:x S P:x P:x -5.256 -7.106 -6.984 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -6.984 -5.256 -7.106 -6.984 -5.256 -7.106 -7.106 -6.615 4.785 3.656 0.67 1.00 1.33 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.33 0.67 1.00 1.33 0.67 1.00 1.00 1.00 0.00 0.00 17 8 3 8 9 19 17 14 15 15 9 3 19 6 2 14 7 6 30 17 3 C N S N N C C C C C N S C N S C N N H C S -0.843 0.00 121 A 27.91 19.76 6.35 5.87 5.45 5.10 4.63 -3.75 3.06 3.02 2.83 -2.47 2.28 2.21 2.07 1.69 1.37 1.29 1.26 1.13 -1.02 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 P:z P:z P:x P:z P:z P:x P:y P:z P:y P:z P:z P:z P:z S P:x D:z2 P:x P:z P:z P:x P:x -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 4.785 -5.256 -7.106 -5.256 4.785 -5.256 -6.615 -5.256 11.731 -6.984 10.954 -7.106 -5.256 4.785 0.67 0.67 0.67 0.67 1.33 0.67 0.67 0.00 0.67 1.00 0.67 0.00 0.67 1.00 0.67 0.00 1.33 0.00 1.00 0.67 0.00 24 25 24 21 5 25 24 25 25 13 20 24 23 37 21 5 5 38 12 20 25 C C C C S C C C C N C C C H C S S H N C C -0.618 0.00 122 A 13.49 8.18 8.13 7.81 6.81 6.42 6.42 5.26 4.42 4.21 3.78 3.66 3.04 -2.91 -2.49 -2.21 2.10 1.78 1.61 1.47 1.30 -1.23 1.22 1.20 1.05 1 1 1 1 2 1 2 2 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 2 P:x P:y P:x P:y P:y P:x P:z P:x P:y P:z P:x P:x P:y P:y P:x P:x D:xz D:x2-y2 S S P:z S D:xy P:x S -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -6.984 -6.984 -5.256 -5.256 -6.984 -5.256 -5.256 4.785 4.785 4.785 11.731 11.731 -6.615 -6.615 -5.256 2.508 11.731 -7.106 -13.850 0.67 0.67 0.67 0.67 1.33 0.67 1.33 1.33 0.67 0.67 1.33 0.67 0.67 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 1.00 2.00 18 18 19 19 3 17 3 5 15 19 3 15 14 19 17 18 3 3 32 30 17 30 5 8 19 C C C C S C S S C C S C C C C C S S H H C H S N C -0.548 0.00 123 A 36.85 7.71 5.39 5.32 5.27 -4.75 3.92 3.85 3.70 -3.63 3.43 3.36 -3.15 2.68 2.27 -1.72 1.62 1.61 1.57 1.56 1.55 1.44 1.33 1.19 1.14 -1.14 2 1 1 2 3 2 2 2 1 3 1 1 2 2 1 3 1 1 1 1 1 2 1 1 4 4 P:x D:xy P:y P:z P:x P:y S S P:x S P:x P:x P:y S P:y S D:xz P:y P:x S P:y P:z S P:y S P:x -6.984 11.731 -5.256 -6.984 3.656 4.785 -13.850 -13.850 -5.256 10.220 -5.256 -5.256 4.785 2.508 -5.256 10.220 11.731 -7.106 -5.256 -6.615 -5.256 -6.984 -6.615 -5.256 -5.116 32.765 1.33 0.00 0.67 1.33 0.00 0.00 2.00 2.00 0.67 0.00 0.67 0.67 0.00 0.00 0.67 0.00 0.00 1.00 0.67 1.00 0.67 1.33 1.00 0.67 2.00 0.00 5 5 23 5 5 23 25 23 23 25 19 18 25 39 25 23 5 13 25 38 18 3 30 14 1 5 S S C S S C C C C C C C C H C C S N C H C S H C Mn S -0.478 0.00 124 A 38.27 8.53 5.63 5.05 4.34 4.34 4.25 3.66 -3.57 -3.46 -3.41 3.37 3.20 3.01 2.90 2.88 2.14 2.12 -1.68 1.65 1.40 1.39 1.32 -1.29 1.20 -1.16 1.10 -1.05 1.05 -1.03 2 1 3 1 2 1 2 1 3 2 2 1 2 2 1 2 1 2 3 1 1 1 1 4 1 3 1 2 1 2 P:z P:x P:z P:y P:x D:yz S P:x S P:y P:x D:z2 P:y S P:z S D:xz S S S P:x P:z S P:z S S P:z P:x S P:y -6.984 -5.256 3.656 -5.256 -6.984 11.731 -13.850 -5.256 10.220 4.785 4.785 11.731 -6.984 -13.850 -5.256 2.508 11.731 2.508 10.220 -6.615 -7.106 -5.256 -6.615 32.765 -6.615 10.220 -5.256 4.785 -6.615 4.785 1.33 0.67 0.00 0.67 1.33 0.00 2.00 0.67 0.00 0.00 0.00 0.00 1.33 2.00 0.67 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 3 19 3 17 5 3 19 18 19 17 19 3 3 17 19 34 3 31 17 33 9 17 31 3 34 16 18 17 30 19 S C S C S S C C C C C S S C C H S H C H N C H S H C C C H C -0.167 0.00 125 A 10.12 8.98 7.95 7.09 6.87 6.85 5.50 5.37 5.29 5.02 4.77 3.50 3.35 2.74 2.53 2.38 2.34 -2.28 2.27 2.26 2.19 -2.09 -2.07 -1.93 1.92 -1.65 1.52 -1.41 1.16 -1.16 1.15 -1.05 -1.00 2 2 1 1 2 2 2 2 2 1 2 1 1 2 1 1 1 4 2 2 2 4 4 4 2 2 2 2 1 2 4 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S P:x S P:z P:z P:z S P:x P:x 2.508 2.508 -6.615 -6.615 2.508 2.508 2.508 2.508 2.508 -6.615 2.508 -6.615 -6.615 2.508 -6.615 -6.615 -6.615 5.334 2.508 2.508 2.508 5.334 5.334 5.334 2.508 4.785 2.508 7.935 -7.106 4.785 -5.116 4.785 7.935 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 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 1.00 0.00 2.00 0.00 0.00 26 29 26 29 30 28 37 39 27 28 38 27 30 35 37 39 38 5 36 33 32 4 3 2 34 20 31 6 11 14 1 14 10 H H H H H H H H H H H H H H H H H S H H H S S S H C H N N C Mn C N -0.066 0.00 126 A 11.15 7.56 5.67 -5.37 5.30 5.17 4.82 4.58 4.58 4.55 4.25 3.73 3.54 3.52 3.35 3.32 3.16 2.74 2.58 2.51 2.19 1.81 1.58 -1.54 1.43 1.38 1.35 -1.34 1.33 -1.33 1.21 1.12 -1.09 1.07 1.06 1.04 1 1 1 2 1 2 2 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 2 2 1 2 1 1 4 2 1 1 P:z P:z S P:x S S S S P:z P:x S P:z P:z S P:z P:z S P:x S P:x S S S P:x S P:z S P:z P:x P:z S P:x S S P:y P:y -5.256 -7.106 -6.615 4.785 -6.615 2.508 2.508 2.508 -5.256 -5.256 2.508 -7.106 -6.984 2.508 -5.256 -7.106 2.508 -5.256 -6.615 -7.106 -6.615 -6.615 -6.615 4.785 2.508 -5.256 2.508 7.935 -5.256 4.785 -6.615 -7.106 5.334 2.508 -5.256 -5.256 0.67 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.67 0.00 1.00 1.33 0.00 0.67 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.67 0.67 20 11 29 20 28 29 30 28 23 20 39 13 4 38 24 10 26 18 39 11 26 30 38 25 27 21 32 11 19 23 27 9 3 34 20 18 C N H C H H H H C C H N S H C N H C H N H H H C H C H N C C H N S H C C 0.057 0.00 127 A 12.87 10.24 7.68 7.47 6.80 6.49 6.27 6.00 4.81 -4.54 4.10 3.94 3.35 3.00 2.74 2.54 2.30 2.24 2.21 -2.05 2.01 -1.82 1.74 -1.58 1.56 -1.53 -1.49 -1.42 1.30 1.25 1.23 1.19 1.17 1.08 1.07 1.04 1.02 1.01 -1.00 2 2 2 1 1 1 2 1 2 2 1 2 1 1 1 1 2 1 1 2 1 2 2 2 1 4 2 2 2 1 1 2 2 1 1 1 2 1 2 S S S P:z S S S S S P:z P:z S S S P:z S S P:z P:x P:x P:x P:z S P:z P:x S P:x P:z S S S S P:x P:z P:x P:z S P:y P:z 2.508 2.508 2.508 -5.256 -6.615 -6.615 2.508 -6.615 2.508 4.785 -7.106 2.508 -6.615 -6.615 -5.256 -6.615 2.508 -7.106 -5.256 7.935 -5.256 4.785 2.508 4.785 -7.106 5.334 4.785 7.935 2.508 -6.615 -6.615 2.508 -6.984 -5.256 -7.106 -7.106 2.508 -7.106 7.935 0.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 0.67 0.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.33 0.67 1.00 1.00 0.00 1.00 0.00 29 28 26 20 29 28 35 26 33 20 11 27 27 35 23 33 36 13 23 10 20 21 34 14 10 4 23 6 30 34 36 38 4 24 11 10 32 11 13 H H H C H H H H H C N H H H C H H N C N C C H C N S C N H H H H S C N N H N N 0.202 0.00 128 A 19.83 9.41 6.85 5.82 5.25 4.85 4.74 -4.47 4.41 4.02 3.68 3.22 3.17 3.10 2.76 2.69 2.52 2.02 1.80 1.80 1.71 1.62 1.42 -1.39 1.39 1.39 -1.21 -1.14 -1.08 1.05 -1.02 -1.01 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 2 2 2 2 1 4 2 P:y P:y P:x P:x P:x P:y P:x P:y P:x P:y P:y S P:y P:y S S P:x P:x P:y P:x S S P:z P:x S S P:y P:x P:y D:xz S P:x -5.256 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 4.785 -7.106 -6.984 -7.106 2.508 -7.106 -5.256 2.508 2.508 -6.984 -7.106 -5.256 -5.256 -6.615 -6.615 -5.256 7.935 -6.615 2.508 4.785 4.785 4.785 11.731 5.334 7.935 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.00 1.00 1.33 1.00 0.00 1.00 0.67 0.00 0.00 1.33 1.00 0.67 0.67 1.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 18 9 14 17 17 14 7 2 9 32 6 18 34 26 2 6 19 19 34 32 14 9 26 31 19 18 17 3 3 7 C N C N C C C C N S N H N C H H S N C C H H C N H H C C C S S N 0.240 0.00 129 A 17.50 16.35 14.25 11.97 9.12 -7.40 7.40 7.28 6.77 5.21 -4.69 4.17 4.08 -4.02 -2.88 -2.75 2.61 -2.55 -2.53 2.36 2.28 1.82 1.70 1.68 -1.52 -1.47 1.44 1.26 -1.26 1.26 1.25 1.16 1.03 1.03 1 2 2 1 2 2 2 2 1 1 2 2 1 4 2 2 2 2 1 2 1 1 2 1 4 3 1 2 2 5 2 1 1 2 S S S S S P:z S S S S P:z S S S P:x P:x S P:x P:z S S P:z S S S P:z S P:z P:z S S P:x P:z P:z -6.615 2.508 2.508 -6.615 2.508 4.785 2.508 2.508 -6.615 -6.615 7.935 2.508 -6.615 5.334 4.785 4.785 2.508 4.785 -5.256 2.508 -6.615 -5.256 2.508 -6.615 5.334 3.656 -6.615 4.785 4.785 1.214 -18.727 -5.256 -5.256 -6.984 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 0.67 0.67 1.33 26 26 27 27 30 14 39 34 30 39 6 31 34 3 16 15 28 25 14 38 28 20 29 38 2 2 31 15 19 1 6 17 19 4 H H H H H C H H H H N H H S C C H C C H H C H H S S H C C Mn N C C S 0.342 0.00 130 A 21.03 18.56 12.20 -10.92 9.30 9.02 6.85 6.78 -6.77 -6.05 4.90 4.61 4.56 4.54 4.13 3.82 3.77 3.22 -3.00 -2.41 2.15 2.06 2.03 1.71 -1.71 1.62 -1.53 -1.53 1.52 1.50 -1.48 1.36 -1.31 1.27 1.27 -1.09 1.09 2 2 1 4 2 1 2 1 2 2 2 2 1 2 3 1 2 2 4 2 1 1 2 1 1 2 2 2 1 1 2 1 2 1 1 2 3 S S S S S S S S P:y P:y S S S S P:y S S P:y S P:x P:y S S S P:y S P:y P:x P:x S P:x P:z P:x S P:x P:x S 2.508 2.508 -6.615 5.334 2.508 -6.615 2.508 -6.615 4.785 4.785 2.508 2.508 -6.615 2.508 3.656 -6.615 2.508 4.785 5.334 4.785 -5.256 -6.615 2.508 -6.615 -5.256 2.508 4.785 4.785 -5.256 -6.615 7.935 -5.256 4.785 -6.615 -5.256 4.785 -17.248 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.67 0.00 0.00 0.00 0.67 1.00 0.00 0.67 0.00 1.00 0.67 0.00 2.00 36 37 37 5 39 36 28 28 21 22 30 35 39 31 5 30 34 23 3 20 23 29 32 34 21 29 24 15 25 31 10 25 23 35 17 16 5 H H H S H H H H C C H H H H S H H C S C C H H H C H C C C H N C C H C C S 0.530 0.00 131 A 33.15 25.01 13.39 -12.22 10.85 9.96 6.83 -5.65 4.21 -3.60 3.58 3.20 3.04 -2.34 -2.18 -2.12 -1.89 -1.82 -1.71 1.71 1.64 1.63 -1.60 1.54 1.51 1.48 -1.44 1.31 1.24 -1.17 1.13 -1.05 -1.05 2 1 2 2 1 2 1 2 1 3 2 2 1 3 2 3 2 2 3 2 1 2 4 5 1 1 3 4 1 3 1 2 2 S S S P:z S S S P:x S P:z S S S S P:z S P:x P:y P:x S S S S S S P:z P:x S S S P:z P:x P:x 2.508 -6.615 2.508 4.785 -6.615 2.508 -6.615 4.785 -6.615 3.656 2.508 2.508 -6.615 10.220 4.785 10.220 4.785 4.785 3.656 2.508 -6.615 2.508 5.334 1.214 -6.615 -5.256 3.656 -5.116 -6.615 41.177 -5.256 7.935 4.785 0.00 1.00 0.00 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 1.00 0.00 0.00 0.00 1.00 0.67 0.00 2.00 1.00 0.00 0.67 0.00 0.00 34 34 39 19 39 33 33 25 29 3 29 30 30 18 17 19 20 19 5 38 28 28 3 1 37 19 4 1 38 34 23 10 16 H H H C H H H C H S H H H C C C C C S H H H S Mn H C S Mn H H C N C 0.666 0.00 132 A 22.55 22.14 -9.79 9.77 5.49 5.33 -4.14 4.01 3.77 3.69 3.62 3.57 3.47 3.36 -3.30 -3.22 3.20 -2.83 2.82 2.77 -2.69 2.65 2.32 2.22 2.21 2.12 1.94 -1.91 1.85 1.74 1.67 1.64 1.55 -1.55 -1.53 1.48 -1.46 1.37 1.21 -1.15 1.12 -1.05 2 1 2 2 2 1 3 2 1 2 1 2 1 2 2 2 2 4 1 2 3 1 1 2 2 1 3 3 1 2 1 2 1 2 2 3 2 1 2 2 2 2 S S P:x S S S P:x S S S S S P:x S P:z P:x S S S S P:z S P:y P:y S S P:y S S P:x S S S P:z P:y S P:z P:y P:y P:y P:y P:y 2.508 -6.615 4.785 2.508 2.508 -6.615 3.656 2.508 -6.615 2.508 -6.615 2.508 -5.256 2.508 4.785 4.785 2.508 5.334 -6.615 2.508 3.656 -6.615 -5.256 -6.984 2.508 -6.615 3.656 10.220 -6.615 -6.984 -6.615 2.508 -6.615 4.785 4.785 -17.248 4.785 -5.256 -6.984 4.785 4.785 4.785 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 1.33 0.00 1.00 0.00 0.00 1.00 1.33 1.00 0.00 1.00 0.00 0.00 2.00 0.00 0.67 1.33 0.00 0.00 0.00 39 39 25 31 32 34 5 37 31 36 28 34 17 35 17 23 33 3 30 28 3 37 23 3 30 32 3 25 33 5 36 38 35 25 16 3 19 19 5 21 17 22 H H C H H H S H H H H H C H C C H S H H S H C S H H S C H S H H H C C S C C S C C C 0.755 0.00 133 A 8.90 7.75 5.09 4.93 4.76 4.56 4.55 4.54 3.86 3.23 3.13 2.95 2.81 2.70 -2.47 2.37 2.34 2.09 2.07 1.97 -1.95 1.87 1.83 1.54 1.51 -1.50 1.49 1.45 1.31 1.30 1.28 1.26 -1.26 1.23 -1.18 1.15 1.13 -1.12 1.12 -1.06 1.05 -1.05 -1.01 -1.01 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 2 2 1 1 1 2 1 3 1 1 2 2 2 1 2 1 2 3 1 2 5 2 2 2 P:z S S P:z S S P:z P:z P:z P:z P:y S P:x P:x P:z S P:y P:x S P:x P:y S P:z S D:yz P:x S P:z S P:x S P:z P:z P:y P:z P:y S S P:y P:y S P:x P:y S -5.256 -6.615 -6.615 -5.256 2.508 -6.615 -6.984 -7.106 -7.106 -7.106 -6.984 -6.615 -7.106 -5.256 4.785 2.508 -5.256 -6.984 2.508 -5.256 7.935 2.508 -5.256 -6.615 11.731 7.935 -6.615 3.656 -6.615 -5.256 -13.850 -6.984 4.785 -5.256 7.935 -7.106 2.508 10.220 -5.256 4.785 1.214 7.935 7.935 2.508 0.67 1.00 1.00 0.67 0.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.00 0.67 0.00 0.00 0.67 1.33 0.00 0.67 0.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 0.67 2.00 1.33 0.00 0.67 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 21 27 28 23 27 37 4 11 12 13 4 29 12 23 21 30 20 2 34 20 10 28 20 36 4 6 34 2 38 21 20 2 23 23 11 12 32 20 15 20 1 8 6 37 C H H C H H S N N N S H N C C H C S H C N H C H S N H S H C C S C C N N H C C C Mn N N H 0.836 0.00 134 A 11.37 9.17 7.03 6.14 -5.21 4.58 3.95 3.94 3.16 2.97 2.94 2.84 -2.66 2.41 2.27 2.14 2.00 -1.98 -1.84 1.78 1.60 1.59 1.55 1.53 1.51 1.49 1.48 1.41 1.39 1.37 1.30 1.29 -1.29 1.26 -1.23 1.23 1.21 1.19 1.13 1.13 1.08 -1.08 1.08 1.02 1 2 1 1 2 2 1 2 1 2 1 2 2 1 1 1 1 4 3 3 1 2 1 1 1 1 1 3 2 3 1 3 2 5 2 1 1 1 2 1 1 2 3 1 S P:y S S P:y S P:x S P:y P:x P:z S P:x P:z P:z S P:z S S P:y P:y P:z P:y P:y P:y P:z P:x P:x P:y S P:x P:z P:y S P:z S P:x S S D:xy P:y P:y P:y P:y -6.615 -6.984 -6.615 -6.615 7.935 2.508 -5.256 2.508 -5.256 -6.984 -7.106 -13.850 4.785 -5.256 -5.256 -6.615 -5.256 5.334 10.220 3.656 -5.256 -6.984 -7.106 -7.106 -7.106 -7.106 -7.106 3.656 -6.984 -17.248 -5.256 -0.794 4.785 1.214 4.785 -6.615 -7.106 -6.615 2.508 11.731 -5.256 7.935 3.656 -7.106 1.00 1.33 1.00 1.00 0.00 0.00 0.67 0.00 0.67 1.33 1.00 2.00 0.00 0.67 0.67 1.00 0.67 0.00 0.00 0.00 0.67 1.33 1.00 1.00 1.00 1.00 1.00 0.00 1.33 2.00 0.67 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 1.00 29 4 28 36 10 29 17 36 15 4 12 20 22 21 20 33 23 5 20 5 14 4 10 8 7 11 9 4 5 4 15 1 20 1 21 37 8 31 33 4 17 9 4 9 H S H H N H C H C S N C C C C H C S C S C S N N N N N S S S C Mn C Mn C H N H H S C N S N 0.936 0.00 135 A 11.43 7.38 7.38 6.11 4.87 4.24 4.21 -3.65 3.51 3.43 2.96 2.90 -2.79 2.67 2.57 2.48 2.44 2.38 2.38 2.35 -2.34 2.22 2.21 2.15 1.90 -1.88 1.81 -1.75 -1.68 1.60 1.54 1.47 1.39 1.36 1.34 -1.31 -1.27 1.26 1.26 -1.22 1.18 -1.16 1.13 1.09 1.09 -1.08 1.07 1.04 -1.00 1 1 2 1 1 1 1 2 1 1 1 1 4 3 1 1 1 1 1 3 2 2 2 1 2 2 1 2 3 1 1 1 1 3 1 2 2 2 2 2 3 2 4 1 1 4 1 1 2 S P:y S P:y P:y P:y P:x P:y P:y P:x P:x S S P:x P:x P:x P:y S S P:y S P:x S S P:x P:y S P:y P:z P:z P:x S P:z S P:z P:x P:y P:y S P:y P:y P:x S S P:y S P:z D:xy P:y -6.615 -5.256 2.508 -5.256 -7.106 -5.256 -5.256 4.785 -7.106 -7.106 -5.256 -6.615 5.334 3.656 -5.256 -7.106 -7.106 -6.615 -6.615 3.656 2.508 -6.984 2.508 -6.615 -6.984 4.785 -6.615 4.785 3.656 -5.256 -7.106 -6.615 -5.256 -17.248 -7.106 4.785 7.935 -6.984 -13.850 4.785 3.656 7.935 -5.116 -6.615 -5.256 5.334 -7.106 11.731 7.935 1.00 0.67 0.00 0.67 1.00 0.67 0.67 0.00 1.00 1.00 0.67 1.00 0.00 0.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 1.33 0.00 1.00 1.33 0.00 1.00 0.00 0.00 0.67 1.00 1.00 0.67 2.00 1.00 0.00 0.00 1.33 2.00 0.00 0.00 0.00 2.00 1.00 0.67 0.00 1.00 0.00 0.00 31 17 31 15 7 14 15 16 8 8 17 28 3 3 18 9 9 26 30 3 30 2 33 36 3 15 27 17 3 21 7 29 23 3 12 22 10 4 17 14 5 6 1 33 16 5 8 3 8 H C H C N C C C N N C H S S C N N H H S H S H H S C H C S C N H C S N C N S C C S N Mn H C S N S N 0.997 0.00 136 A 19.03 10.88 8.77 -5.35 4.58 -3.81 3.58 3.54 3.43 2.90 2.74 2.55 2.33 2.27 2.20 2.09 2.08 -2.06 2.03 1.74 1.63 1.61 1.59 1.48 1.47 1.33 1.28 -1.25 1.24 -1.18 1.17 1.16 -1.10 -1.09 1.08 1.08 1 1 2 2 2 2 1 1 2 1 1 2 1 1 1 2 1 2 3 2 1 1 2 1 4 1 1 4 1 3 1 1 2 2 1 2 S S S P:x P:z P:y P:z P:z P:x P:x S P:y P:y P:z S S P:z P:x P:z S S P:z S P:x S P:x P:x S P:y S P:x P:y P:y P:z D:xz S -6.615 -6.615 2.508 7.935 -6.984 7.935 -5.256 -5.256 -6.984 -5.256 -6.615 -6.984 -7.106 -7.106 -6.615 2.508 -7.106 4.785 3.656 2.508 -6.615 -7.106 2.508 -5.256 -5.116 -5.256 -5.256 5.334 -5.256 10.220 -7.106 -7.106 7.935 4.785 11.731 -13.850 1.00 1.00 0.00 0.00 1.33 0.00 0.67 0.67 1.33 0.67 1.00 1.33 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 2.00 0.67 0.67 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 2.00 27 26 27 6 2 6 21 23 2 14 28 2 6 12 39 32 13 14 2 39 32 11 28 17 1 21 23 3 15 14 8 7 10 21 2 14 H H H N S N C C S C H S N N H H N C S H H N H C Mn C C S C C N N N C S C 1.223 0.00 137 A 23.35 20.18 9.75 6.05 4.98 4.73 3.70 -3.20 2.93 -2.90 2.85 2.77 2.74 -2.58 -2.57 2.55 -2.53 -2.47 2.37 -2.33 -2.30 2.19 2.19 1.91 1.89 -1.70 1.69 1.66 1.64 -1.60 1.58 -1.55 1.53 -1.47 1.45 1.39 1.26 1.17 1.11 1.10 1.08 -1.03 5 4 1 2 1 2 1 4 1 2 2 2 2 2 2 2 4 4 1 2 2 1 3 2 2 2 3 2 1 2 2 2 3 2 1 1 3 1 2 1 2 3 S S S S S S S S S P:y P:x S P:y P:y P:z S S S S P:x P:x S P:y P:y S P:z S P:y S P:y S P:x S P:x S P:y P:y P:x S P:y S S 1.214 -5.116 -6.615 2.508 -6.615 2.508 -6.615 5.334 -6.615 4.785 -6.984 -13.850 -6.984 4.785 4.785 2.508 5.334 5.334 -6.615 4.785 4.785 -6.615 3.656 4.785 -13.850 4.785 -17.248 -6.984 -6.615 4.785 2.508 4.785 -17.248 4.785 -6.615 -5.256 3.656 -5.256 -13.850 -5.256 2.508 10.220 0.00 2.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.33 2.00 1.33 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 2.00 1.33 1.00 0.00 0.00 0.00 2.00 0.00 1.00 0.67 0.00 0.67 2.00 0.67 0.00 0.00 1 1 34 30 30 34 38 2 27 16 2 14 3 18 19 33 4 3 39 18 17 33 5 22 17 22 3 5 29 19 36 24 2 16 35 23 3 14 19 17 35 23 Mn Mn H H H H H S H C S C S C C H S S H C C H S C C C S S H C H C S C H C S C C C H C 1.295 0.00 138 A 19.05 12.42 10.74 10.09 -5.93 5.79 5.25 -4.90 -4.89 4.84 4.83 -4.73 4.61 4.57 4.41 4.20 -3.90 3.77 3.56 3.36 3.11 2.93 2.92 -2.63 2.57 2.39 -2.28 -2.11 2.05 -1.99 -1.96 1.79 1.70 -1.66 1.54 1.46 1.41 1.35 1.15 -1.04 5 4 3 1 2 2 1 4 2 1 2 2 2 2 1 1 2 3 1 1 1 2 3 4 2 2 2 2 3 2 3 2 1 2 1 2 2 2 2 2 S S P:y S P:y S S S P:y S S P:x S S S P:z P:z P:x S S S P:y S S S S P:y P:y P:y P:y S S S P:y P:x P:x S S S P:z 1.214 -5.116 3.656 -6.615 4.785 2.508 -6.615 5.334 4.785 -6.615 2.508 4.785 2.508 2.508 -6.615 -5.256 4.785 3.656 -6.615 -6.615 -6.615 -6.984 -17.248 5.334 2.508 2.508 4.785 4.785 3.656 7.935 10.220 2.508 -6.615 4.785 -5.256 -6.984 2.508 2.508 -13.850 4.785 0.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.33 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 1.33 0.00 0.00 2.00 0.00 1 1 3 39 24 38 38 3 16 29 39 25 34 30 30 19 19 3 26 34 31 3 3 4 33 29 19 25 4 10 17 28 28 18 17 3 35 31 20 14 Mn Mn S H C H H S C H H C H H H C C S H H H S S S H H C C S N C H H C C S H H C C 1.334 0.00 139 A 10.62 9.11 -7.63 7.58 -6.81 6.62 6.01 5.13 4.59 4.35 4.17 -3.59 3.47 3.43 3.19 3.11 2.77 -2.52 2.51 2.50 2.29 2.11 2.09 2.07 2.05 2.04 -2.03 -2.02 2.00 1.97 -1.62 1.59 1.59 1.58 1.55 -1.55 1.48 1.42 1.39 1.38 1.38 -1.36 1.33 1.32 1.32 -1.32 1.28 -1.19 -1.18 1.15 -1.14 1.13 1.12 1.06 1.02 3 2 4 1 2 2 1 2 3 2 2 2 3 2 1 1 1 2 1 1 2 2 1 2 1 1 3 4 2 1 2 1 2 2 3 2 3 1 1 1 2 2 1 3 1 3 2 3 2 3 2 1 1 2 1 P:y S S S P:x S S P:y P:y S P:y P:z S S S S S P:x P:x P:z S S S S S P:z S S S S P:y P:x P:z S S P:y P:z S P:y P:z P:x P:z P:y P:z P:y S S P:x P:y P:x P:x P:x S P:x P:z 3.656 2.508 5.334 -6.615 4.785 2.508 -6.615 -6.984 3.656 2.508 -6.984 4.785 -17.248 2.508 -6.615 -6.615 -6.615 4.785 -5.256 -5.256 -13.850 2.508 -6.615 2.508 -6.615 -5.256 10.220 5.334 2.508 -6.615 4.785 -5.256 -6.984 2.508 -17.248 4.785 3.656 -6.615 -5.256 -5.256 4.785 4.785 -5.256 3.656 -5.256 10.220 -13.850 3.656 4.785 3.656 4.785 -5.256 -6.615 -6.984 -5.256 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.33 0.00 0.00 1.33 0.00 2.00 0.00 1.00 1.00 1.00 0.00 0.67 0.67 2.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.67 1.33 0.00 2.00 0.00 0.00 1.00 0.67 0.67 0.00 0.00 0.67 0.00 0.67 0.00 2.00 0.00 0.00 0.00 0.00 0.67 1.00 1.33 0.67 5 35 5 33 22 33 35 4 4 37 5 18 5 38 34 36 37 25 25 25 20 34 27 39 28 20 20 4 28 26 19 22 5 30 4 18 4 39 23 21 15 21 20 5 25 23 23 4 16 5 20 15 38 4 19 S H S H C H H S S H S C S H H H H C C C C H H H H C C S H H C C S H S C S H C C C C C S C C C S C S C C H S C 1.534 0.00 140 A 21.53 21.34 18.00 10.59 -10.21 9.25 -6.91 -5.62 -4.34 -4.22 3.70 3.54 3.33 2.83 2.75 2.69 2.53 2.44 -2.40 2.25 2.24 -2.07 2.01 1.69 1.66 1.65 1.52 1.47 1.40 -1.39 -1.22 1.19 -1.16 1.16 1.10 1.08 -1.07 1.04 -1.04 -1.01 -1.01 2 1 2 1 2 1 2 2 2 2 2 2 1 2 2 3 1 2 4 1 2 2 3 1 3 3 2 2 2 2 3 2 2 1 1 3 1 1 3 1 2 S S S S P:z S P:z P:y P:x P:y S P:z P:z P:x P:z P:z S S S P:z S P:x P:x P:z P:y P:x S S S P:z S P:y P:z S S S P:z P:x P:z P:y P:x 2.508 -6.615 2.508 -6.615 4.785 -6.615 4.785 4.785 4.785 4.785 2.508 4.785 -5.256 -6.984 4.785 3.656 -6.615 2.508 5.334 -5.256 2.508 4.785 3.656 -5.256 3.656 3.656 -13.850 -13.850 2.508 4.785 10.220 4.785 7.935 -6.615 -6.615 -17.248 -5.256 -5.256 3.656 -5.256 4.785 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.33 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 2.00 0.67 0.67 0.00 0.67 0.00 33 33 37 37 22 34 18 18 18 19 34 21 21 2 20 5 32 32 2 19 27 22 5 14 2 2 14 18 35 19 18 21 12 26 28 2 18 16 4 19 23 H H H H C H C C C C H C C S C S H H S C H C S C S S C C H C C C N H H S C C S C C 1.724 0.00 141 A 23.59 18.91 9.90 7.70 6.90 5.61 -5.49 -4.31 3.26 3.20 -2.99 2.89 2.75 2.58 -2.43 2.34 2.28 -2.03 -1.91 1.90 1.82 -1.75 1.54 -1.50 -1.50 1.48 1.41 -1.34 1.33 1.31 -1.28 1.24 -1.22 1.19 1.16 1.09 -1.08 1.07 1.03 1.01 1.01 2 1 1 2 1 2 2 2 1 1 2 2 2 1 4 2 3 2 2 4 1 2 2 3 2 2 3 2 1 2 3 2 2 2 2 2 2 1 1 3 3 S S S S S S P:z P:y S S P:x P:x S S S P:y P:x P:y P:z S P:x P:x S S P:y P:y S P:y P:z P:y S P:x S P:x P:z S P:y P:y P:z P:y S 2.508 -6.615 -6.615 2.508 -6.615 2.508 4.785 4.785 -6.615 -6.615 4.785 -6.984 -13.850 -6.615 5.334 -6.984 3.656 7.935 4.785 -5.116 -5.256 4.785 -13.850 10.220 7.935 4.785 -17.248 4.785 -5.256 -6.984 10.220 4.785 2.508 -6.984 -6.984 -13.850 4.785 -5.256 -5.256 3.656 -17.248 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.33 2.00 1.00 0.00 1.33 0.00 0.00 0.00 2.00 0.67 0.00 2.00 0.00 0.00 0.00 2.00 0.00 0.67 1.33 0.00 0.00 0.00 1.33 1.33 2.00 0.00 0.67 0.67 0.00 2.00 32 32 38 37 37 38 16 24 28 39 16 2 14 29 3 5 3 7 22 1 16 22 17 14 10 16 3 15 21 3 16 15 30 3 2 25 25 23 19 4 5 H H H H H H C C H H C S C H S S S N C Mn C C C C N C S C C S C C H S S C C C C S S 1.936 0.00 142 A 7.71 6.53 6.15 6.00 4.89 -4.85 4.03 3.51 3.39 3.39 3.18 3.14 -3.13 3.10 -3.05 2.98 2.83 -2.83 2.61 -2.29 2.27 2.23 1.95 1.84 1.82 1.80 1.74 1.73 1.69 1.69 1.62 1.60 1.49 1.45 1.44 1.42 1.34 1.28 -1.25 -1.24 1.21 1.19 1.08 1.06 1.05 -1.03 1.03 1 1 1 3 2 2 2 1 2 1 1 2 4 2 4 3 3 2 2 4 2 2 1 2 1 2 2 3 1 1 1 2 1 1 3 2 3 2 3 4 1 2 1 2 1 3 2 S S S P:y S P:y S S S S S S S S S P:x P:y P:x P:x S S P:y P:x P:z P:z S P:y P:y P:y P:x P:y P:y P:y P:z S S S S S S P:z P:y S S S S P:z -6.615 -6.615 -6.615 3.656 2.508 7.935 2.508 -6.615 2.508 -6.615 -6.615 2.508 5.334 2.508 5.334 3.656 3.656 7.935 -6.984 5.334 2.508 -6.984 -5.256 4.785 -5.256 2.508 -6.984 3.656 -5.256 -5.256 -7.106 4.785 -5.256 -5.256 -17.248 -13.850 -17.248 2.508 10.220 5.334 -5.256 4.785 -6.615 2.508 -6.615 10.220 4.785 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.67 0.00 0.67 0.00 1.33 0.00 0.67 0.67 1.00 0.00 0.67 0.67 2.00 2.00 2.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 29 28 26 4 35 10 32 27 36 35 32 27 2 29 5 2 5 6 2 3 38 4 25 15 19 26 5 2 25 14 10 25 20 14 5 14 2 28 16 4 25 16 36 31 38 22 19 H H H S H N H H H H H H S H S S S N S S H S C C C H S S C C N C C C S C S H C S C C H H H C C 2.170 0.00 143 A 15.14 -11.72 11.15 10.91 8.13 5.22 4.68 3.37 3.37 2.87 -2.75 2.65 2.62 2.59 2.52 2.49 2.20 2.14 2.10 2.09 -2.02 1.89 1.86 1.73 1.69 1.58 -1.56 -1.52 1.51 1.49 1.47 -1.45 1.32 1.30 -1.29 1.22 1.21 1.16 1.16 -1.13 1.11 1.06 2 2 1 1 2 1 2 2 2 1 4 1 3 2 2 1 1 1 2 1 4 1 3 1 1 2 2 2 3 2 2 2 1 2 2 2 3 2 3 2 3 3 S P:z S S S S S P:z S S S S P:x P:x S S P:z P:y S S S P:y P:y P:x S P:y P:y P:x S S P:x P:y S S P:z S S P:z S P:y P:x P:x 2.508 4.785 -6.615 -6.615 2.508 -6.615 2.508 4.785 2.508 -6.615 5.334 -6.615 3.656 -6.984 2.508 -6.615 -5.256 -5.256 -13.850 -6.615 5.334 -5.256 3.656 -5.256 -6.615 -6.984 4.785 7.935 41.177 2.508 4.785 4.785 -6.615 2.508 4.785 2.508 -17.248 -6.984 -17.248 4.785 3.656 3.656 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.33 0.00 1.00 0.67 0.67 2.00 1.00 0.00 0.67 0.00 0.67 1.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 1.33 2.00 0.00 0.00 0.00 35 22 37 35 37 33 36 21 31 36 5 27 2 2 27 31 21 22 14 26 2 25 5 14 38 5 22 6 37 33 15 16 39 38 18 26 2 2 5 18 3 5 H C H H H H H C H H S H S S H H C C C H S C S C H S C N H H C C H H C H S S S C S S 2.279 0.00 144 A 11.78 9.52 7.88 6.04 5.84 5.47 5.19 -4.03 3.88 3.75 3.47 -3.33 3.22 2.76 2.71 2.69 2.68 2.61 2.51 2.43 2.40 2.27 2.18 -2.17 2.16 2.15 2.12 1.89 1.85 1.83 -1.83 1.82 -1.79 1.73 1.73 -1.71 -1.62 -1.60 1.58 1.56 -1.54 1.53 -1.48 -1.36 -1.35 -1.34 1.25 1.22 1.19 1.15 1.11 1.11 1.08 -1.08 -1.08 -1.02 -1.02 4 1 5 2 2 1 2 2 2 2 3 2 2 3 3 2 2 2 1 1 1 1 1 3 2 2 2 2 1 2 2 1 2 1 2 3 1 3 2 2 2 1 3 3 3 2 1 1 2 1 1 1 1 3 3 2 2 S S S P:x P:y S S P:z S S P:y P:x P:y P:y P:x S P:x P:z P:z S P:z S P:x S S P:z P:z P:x S S P:z S S S S S P:z S S P:y P:z P:y P:z S P:z P:x P:y P:y P:z D:x2-y2 S S P:x P:x S P:y S -5.116 -6.615 1.214 4.785 -6.984 -6.615 2.508 4.785 2.508 2.508 3.656 4.785 4.785 3.656 3.656 -13.850 4.785 4.785 -5.256 -6.615 -5.256 -6.615 -5.256 10.220 2.508 -6.984 -6.984 -6.984 -6.615 -13.850 4.785 -6.615 -13.850 -6.615 2.508 10.220 -5.256 10.220 2.508 4.785 4.785 -5.256 3.656 14.174 3.656 4.785 -7.106 -5.256 4.785 11.731 -6.615 -6.615 -5.256 -0.794 10.220 7.935 2.508 2.00 1.00 0.00 0.00 1.33 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.67 1.00 0.67 1.00 0.67 0.00 0.00 1.33 1.33 1.33 1.00 2.00 0.00 1.00 2.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 0.00 1 33 1 21 4 32 33 18 38 32 5 18 22 4 2 20 23 19 16 31 19 29 20 23 30 4 2 2 34 18 14 27 23 30 28 20 18 14 37 18 16 20 4 13 2 22 11 18 24 4 37 39 21 1 18 10 39 Mn H Mn C S H H C H H S C C S S C C C C H C H C C H S S S H C C H C H H C C C H C C C S N S C N C C S H H C Mn C N H 2.334 0.00 145 A 29.09 22.34 -10.63 -8.19 5.80 5.11 4.89 3.65 3.27 3.04 3.03 3.00 2.65 2.64 2.43 2.39 2.19 -1.98 1.94 -1.89 1.83 -1.74 1.73 1.64 1.63 1.59 1.51 -1.50 1.47 1.33 -1.31 -1.28 1.13 -1.10 1.03 1 1 2 2 1 1 1 1 5 2 2 1 2 1 3 2 1 4 2 4 2 2 1 1 1 2 2 2 3 2 2 2 1 3 2 S S P:x P:y P:y P:y P:x S S P:y S P:y P:y P:y S S P:z S P:x S P:z P:z S D:xz P:x P:x S P:z P:y P:y P:z S S S S -6.615 -6.615 4.785 4.785 -5.256 -5.256 -5.256 -6.615 1.214 -6.984 2.508 -5.256 4.785 -5.256 -17.248 2.508 -5.256 5.334 4.785 -5.116 -6.984 4.785 -6.615 11.731 -5.256 4.785 -18.727 4.785 3.656 4.785 4.785 2.508 -6.615 14.174 2.508 1.00 1.00 0.00 0.00 0.67 0.67 0.67 1.00 0.00 1.33 0.00 0.67 0.00 0.67 2.00 0.00 0.67 0.00 0.00 2.00 1.33 0.00 1.00 0.00 0.67 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 35 36 22 22 25 22 22 29 1 5 36 23 25 21 5 39 22 5 21 1 5 22 32 5 25 23 12 25 5 21 23 35 38 12 30 H H C C C C C H Mn S H C C C S H C S C Mn S C H S C C N C S C C H H N H 2.425 0.00 146 A 38.21 8.77 4.31 4.27 -3.97 3.85 -3.84 3.28 3.05 -2.91 2.71 2.68 2.51 2.07 2.07 1.82 1.82 1.81 1.67 1.62 1.61 -1.57 1.51 1.47 1.47 -1.47 1.40 -1.36 -1.33 1.30 -1.29 1.29 -1.18 -1.14 1.12 1.11 -1.08 1.06 -1.05 -1.01 4 1 2 1 3 1 3 1 1 2 1 1 2 2 2 3 3 1 2 1 2 3 2 1 2 2 2 2 4 2 2 2 2 6 2 2 2 2 3 2 S S P:z S P:x S P:z S P:z P:z P:y S P:x S P:y P:x P:x S P:x P:x P:z S S P:y S P:x S S S P:y S S P:z S S P:x P:z P:x P:z P:z -5.116 -6.615 -6.984 -6.615 3.656 -6.615 3.656 -6.615 -5.256 4.785 -5.256 -6.615 -6.984 -18.727 4.785 3.656 -0.794 -6.615 4.785 -7.106 -6.984 14.174 2.508 -5.256 2.508 4.785 2.508 2.508 5.334 4.785 2.508 -13.850 4.785 15.163 2.508 4.785 4.785 4.785 3.656 7.935 2.00 1.00 1.33 1.00 0.00 1.00 0.00 1.00 0.67 0.00 0.67 1.00 1.33 2.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 32 2 26 4 31 2 27 16 16 22 36 4 8 22 3 1 28 23 7 4 8 36 17 28 22 34 32 3 20 26 14 21 1 27 17 14 21 4 9 Mn H S H S H S H C C C H S N C S Mn H C N S N H C H C H H S C H C C Mn H C C C S N 2.513 0.00 147 A 15.02 14.31 9.00 8.26 6.93 -6.86 6.50 4.41 -4.07 -3.49 2.87 2.82 2.65 2.65 2.46 -2.34 -2.34 -2.32 2.04 2.01 -1.94 1.90 1.73 1.69 1.69 1.69 1.68 1.58 1.55 1.50 1.50 -1.38 1.38 1.37 1.37 -1.34 1.30 -1.29 1.26 1.26 1.24 1.19 1.19 1.18 -1.15 1.12 1.10 1.09 -1.08 1.03 -1.00 1 1 2 4 2 2 2 1 2 4 1 2 1 2 1 3 3 2 1 1 2 2 2 2 2 2 1 1 1 1 1 3 3 1 1 2 2 3 2 3 2 1 2 2 2 1 3 1 2 1 2 S S P:y S S P:z P:x P:z P:y S S P:x P:y P:z S S S P:x P:x P:x S P:y P:z P:y S P:x P:y P:x P:y P:z P:z P:z P:y S S P:x P:z S P:z P:x S P:y S P:x P:z S S D:z2 P:x P:z P:x -6.615 -6.615 4.785 -5.116 2.508 4.785 4.785 -5.256 4.785 5.334 -6.615 4.785 -5.256 4.785 -6.615 10.220 10.220 4.785 -5.256 -5.256 -13.850 4.785 4.785 4.785 -13.850 4.785 -5.256 -5.256 -5.256 -5.256 -5.256 3.656 3.656 -6.615 -6.615 7.935 -6.984 10.220 4.785 3.656 -13.850 -5.256 2.508 -6.984 4.785 -6.615 -17.248 11.731 7.935 -5.256 4.785 1.00 1.00 0.00 2.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 0.67 0.67 2.00 0.00 0.00 0.00 2.00 0.00 0.67 0.67 0.67 0.67 0.67 0.00 0.00 1.00 1.00 0.00 1.33 0.00 0.00 0.00 2.00 0.67 0.00 1.33 0.00 1.00 2.00 0.00 0.00 0.67 0.00 32 31 22 1 31 16 21 16 16 5 33 23 22 17 35 21 23 16 22 21 23 19 24 24 21 22 19 19 17 19 22 3 5 26 28 9 3 15 15 2 24 25 38 3 21 39 3 3 13 17 19 H H C Mn H C C C C S H C C C H C C C C C C C C C C C C C C C C S S H H N S C C S C C H S C H S S N C C -21.001 1.00 56 A 19.17 14.81 10.41 7.72 4.60 3.98 3.91 3.29 3.26 2.83 2.80 2.74 2.73 2.59 2.36 2.16 2.01 1.35 2 2 2 1 1 2 1 2 1 2 2 1 1 2 1 2 1 1 S S S P:x P:y S P:x S S S S P:x P:y S P:y S S P:x -13.850 -18.727 -18.727 -7.106 -7.106 -13.850 -5.256 -13.850 -6.615 -13.850 -13.850 -5.256 -7.106 -18.727 -5.256 -13.850 -6.615 -7.106 2.00 2.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 2.00 2.00 0.67 1.00 2.00 0.67 2.00 1.00 1.00 21 11 10 12 12 23 20 22 28 20 24 23 11 12 20 25 29 13 C N N N N C C C H C C C N N C C H N -20.726 1.00 57 A 19.92 15.11 8.07 5.81 4.66 4.24 3.82 3.45 3.44 2.93 2.92 2.74 2.65 2.43 2.07 2.06 1.93 1.61 1.55 1.44 -1.19 1.11 2 2 2 1 2 1 2 2 2 2 1 1 1 1 1 2 1 1 1 1 2 1 S S S P:z S P:y S S S S P:z P:z S P:x P:z S P:x P:x P:y S P:z S -13.850 -18.727 -18.727 -7.106 -13.850 -7.106 -13.850 -13.850 -13.850 -13.850 -5.256 -5.256 -6.615 -7.106 -7.106 -18.727 -7.106 -5.256 -5.256 -6.615 4.785 -6.615 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 0.00 1.00 15 7 6 8 17 8 16 19 18 14 17 14 27 8 9 8 7 14 14 26 17 31 C N N N C N C C C C C C H N N N N C C H C H -20.671 1.00 58 A 44.94 17.17 14.27 7.89 2.45 2.33 1.69 1.67 -1.53 1.30 -1.19 1.11 1.02 3 2 2 1 1 1 1 1 2 2 2 1 1 S S S P:y P:x S P:y P:y P:y P:y P:y P:z P:x -17.248 -18.727 -13.850 -5.256 -5.256 -6.615 -5.256 -5.256 4.785 -6.984 4.785 -5.256 -5.256 2.00 2.00 2.00 0.67 0.67 1.00 0.67 0.67 0.00 1.33 0.00 0.67 0.67 5 13 25 23 24 39 24 25 23 5 24 25 25 S N C C C H C C C S C C C -20.311 1.00 59 A 43.07 17.92 14.68 5.86 3.23 2.83 2.65 2.13 1.64 -1.45 -1.15 3 2 2 1 1 1 1 1 1 2 2 S S S P:y P:x P:y S P:z P:z P:y P:y -17.248 -18.727 -13.850 -5.256 -5.256 -5.256 -6.615 -5.256 -5.256 4.785 4.785 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.00 0.00 3 9 19 17 17 18 34 19 18 17 18 S N C C C C H C C C C -18.910 1.00 60 A 12.12 11.82 10.17 7.63 6.02 5.26 4.33 4.05 3.83 2.76 2.73 2.51 2.09 1.78 1.74 1.72 1.71 1.54 1.44 1.37 1.29 1.25 1.16 1.08 1.08 2 2 2 3 2 2 1 1 2 1 2 1 1 2 1 1 1 1 1 3 1 2 1 1 1 S S S S S S P:x P:x S S P:x S P:y S P:z P:y P:x S S S P:y S P:x P:x S -13.850 -13.850 -13.850 -17.248 -13.850 -18.727 -5.256 -7.106 -18.727 -6.615 -6.984 -6.615 -7.106 -13.850 -7.106 -5.256 -7.106 -6.615 -6.615 -17.248 -5.256 -13.850 -7.106 -5.256 -6.615 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 2.00 1.00 1.33 1.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 2.00 1.00 0.67 1.00 23 24 25 4 20 12 21 13 10 38 5 39 11 22 13 21 11 29 28 5 25 21 10 20 36 C C C S C N C N N H S H N C N C N H H S C C N C H -18.804 1.00 61 A 15.50 12.79 11.86 6.61 4.92 4.48 4.18 3.79 3.42 2.83 2.62 2.54 2.19 1.90 1.87 1.77 1.40 1.22 1.11 1.04 2 2 2 1 2 3 2 1 1 1 2 2 2 3 1 1 1 1 1 1 S S S P:z S S S S P:z S S P:z S S P:y P:y P:x S P:y P:z -13.850 -13.850 -13.850 -7.106 -18.727 -17.248 -13.850 -6.615 -5.256 -6.615 -18.727 -6.984 -18.727 -17.248 -5.256 -5.256 -7.106 -6.615 -7.106 -7.106 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 0.67 1.00 2.00 1.33 2.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 18 17 19 9 8 3 14 33 15 34 6 3 7 2 19 15 7 27 7 7 C C C N N S C H C H N S N S C C N H N N -18.173 1.00 62 A 24.76 11.87 7.57 5.14 3.67 3.63 3.58 3.37 3.30 3.25 2.79 2.78 2.26 2.20 1.89 1.51 1.37 1.31 1.31 1.11 1.06 3 2 2 1 1 1 2 1 2 2 3 2 1 1 1 1 1 2 2 2 1 S S S P:y S S S S S S S S P:x P:y S S P:y S S P:y P:z -17.248 -13.850 -13.850 -5.256 -6.615 -6.615 -13.850 -6.615 -13.850 -13.850 -17.248 -13.850 -7.106 -5.256 -6.615 -6.615 -5.256 -18.727 -18.727 -6.984 -7.106 2.00 2.00 2.00 0.67 1.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 0.67 2.00 2.00 1.33 1.00 4 22 24 20 37 35 25 36 23 20 5 21 13 21 38 29 25 11 10 4 13 S C C C H H C H C C S C N C H H C N N S N -18.042 1.00 63 A 27.60 9.08 8.84 8.74 5.28 4.12 3.96 3.85 3.19 3.15 1.98 1.91 1.86 1.32 1.18 1.16 2 1 1 1 1 2 2 2 1 3 2 1 3 1 1 1 S S S S P:x S S S P:y S S P:z S P:z P:z P:y -13.850 -6.615 -6.615 -6.615 -5.256 -18.727 -13.850 -13.850 -5.256 -17.248 -13.850 -7.106 -17.248 -5.256 10.954 10.954 2.00 1.00 1.00 1.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 1.00 2.00 0.67 0.00 0.00 16 30 31 32 15 8 15 18 15 3 14 9 2 15 32 31 C H H H C N C C C S C N S C H H -18.006 1.00 64 A 24.63 17.23 8.39 6.78 5.94 5.82 5.64 4.63 4.30 1.66 -1.52 1.26 -1.17 1.05 1.02 3 2 1 1 1 1 1 2 2 1 2 1 2 2 2 S S P:y P:y S S S S S P:x P:y P:y P:y S S -17.248 -13.850 -5.256 -5.256 -6.615 -6.615 -6.615 -18.727 -18.727 -7.106 4.785 -7.106 4.785 -13.850 -13.850 2.00 2.00 0.67 0.67 1.00 1.00 1.00 2.00 2.00 1.00 0.00 1.00 0.00 2.00 2.00 4 22 20 21 37 35 36 11 12 12 21 10 20 16 21 S C C C H H H N N N C N C C C -17.321 1.00 65 A 49.79 10.01 6.59 4.97 3.38 2.46 2.20 2.20 1.90 1.79 1.73 1.57 1.48 -1.36 -1.15 3 1 2 2 1 1 1 1 2 2 2 1 1 2 2 S P:x S S S P:z P:y P:z P:x S S P:x P:z P:x P:z -17.248 -5.256 -13.850 -18.727 -6.615 -7.106 -5.256 -7.106 -6.984 -13.850 -18.727 -7.106 -5.256 4.785 4.785 2.00 0.67 2.00 2.00 1.00 1.00 0.67 1.00 1.33 2.00 2.00 1.00 0.67 0.00 0.00 2 14 14 7 26 8 14 6 2 16 6 6 14 14 14 S C C N H N C N S C N N C C C -16.005 1.00 66 A 7.19 6.98 5.83 5.65 5.32 4.87 3.91 3.68 3.33 3.32 3.26 3.24 3.02 2.84 2.47 2.42 2.38 2.03 1.94 1.68 1.57 1.56 1.46 1.42 1.40 1.32 1.25 1.07 1.05 1 1 2 1 3 2 1 1 1 1 2 3 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 2 P:x P:x S P:x S S P:x P:x S S S S P:y P:x P:y S S S S P:y P:y S S S S P:z P:z P:z S -7.106 -5.256 -13.850 -7.106 -17.248 -13.850 -7.106 -5.256 -6.615 -6.615 -13.850 -17.248 -5.256 -5.256 -7.106 -13.850 -13.850 -13.850 -6.615 -5.256 -7.106 -18.727 -6.615 -6.615 -6.615 -5.256 -5.256 -7.106 -18.727 1.00 0.67 2.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 2.00 2.00 0.67 0.67 1.00 2.00 2.00 2.00 1.00 0.67 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 2.00 11 23 25 12 5 21 10 24 39 28 20 4 20 21 11 22 23 24 35 25 10 13 36 37 38 21 23 11 12 N C C N S C N C H H C S C C N C C C H C N N H H H C C N N -15.818 1.00 67 A 7.09 6.56 5.93 5.59 5.22 4.62 4.53 4.16 3.68 3.47 3.32 3.17 2.85 2.36 2.30 2.16 2.15 2.02 1.95 1.90 1.79 1.73 1.44 1.42 1.39 1.39 1.37 1.25 1.00 1 1 3 3 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 P:z P:z S S P:z S S P:z S P:x S P:z S S P:z S P:y P:y P:y P:z S P:z S P:x P:x S S S P:y -5.256 -7.106 -17.248 -17.248 -5.256 -13.850 -13.850 -7.106 -13.850 -5.256 -6.615 -5.256 -6.615 -13.850 -7.106 -13.850 -7.106 -5.256 -7.106 -5.256 -6.615 -7.106 -18.727 -7.106 -7.106 -18.727 -6.615 -6.615 -5.256 0.67 1.00 2.00 2.00 0.67 2.00 2.00 1.00 2.00 0.67 1.00 0.67 1.00 2.00 1.00 2.00 1.00 0.67 1.00 0.67 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 17 7 2 3 15 19 15 8 17 14 27 18 34 14 6 16 7 18 6 19 32 9 9 7 6 8 30 31 17 C N S S C C C N C C H C H C N C N C N C H N N N N N H H C -14.869 1.00 68 A 10.18 10.16 9.09 9.02 8.94 8.57 8.53 4.07 4.00 3.60 2.60 2.54 2.12 2.10 1.77 1.71 1.47 1.17 2 1 1 2 1 2 1 1 1 3 1 1 2 1 2 2 1 1 S P:y P:x S S P:x S P:y P:z S P:y P:y P:z P:z P:y S S S -13.850 -5.256 -7.106 -13.850 -6.615 -6.984 -6.615 -5.256 -7.106 -17.248 -7.106 -5.256 -6.984 -5.256 4.785 -13.850 -6.615 -6.615 2.00 0.67 1.00 2.00 1.00 1.33 1.00 0.67 1.00 2.00 1.00 0.67 1.33 0.67 0.00 2.00 1.00 1.00 25 23 13 24 38 5 39 24 13 5 13 25 5 23 23 22 35 37 C C N C H S H C N S N C S C C C H H -14.656 1.00 69 A 14.98 10.25 9.04 8.65 8.44 8.17 5.72 4.18 3.82 3.78 2.26 1.93 1.81 1.80 1.42 1.22 1.16 1 2 1 1 2 2 1 1 3 1 1 1 1 1 2 1 1 P:z S S S S P:z P:y P:y S P:x P:y P:z P:x P:x S S S -7.106 -13.850 -6.615 -6.615 -13.850 -6.984 -5.256 -5.256 -17.248 -5.256 -5.256 -5.256 -5.256 -7.106 -13.850 -6.615 -6.615 1.00 2.00 1.00 1.00 2.00 1.33 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 2.00 1.00 1.00 9 19 34 33 18 3 17 18 3 17 19 17 18 9 16 32 30 N C H H C S C C S C C C C N C H H -14.456 1.00 70 A 14.08 6.72 5.24 5.13 4.71 4.28 4.19 3.83 3.76 2.95 2.80 2.68 2.48 2.37 2.01 1.96 1.88 1.84 1.74 1.66 1.36 1.29 1.28 1.01 1 2 1 3 1 1 2 1 1 1 3 1 2 1 1 1 1 2 1 1 1 1 2 2 P:x S S S P:x P:x S P:x P:y P:x S P:y P:x P:x P:z P:y S S P:z P:y P:y P:z S P:y -7.106 -13.850 -6.615 -17.248 -5.256 -7.106 -13.850 -5.256 -5.256 -5.256 -17.248 -7.106 -6.984 -7.106 -5.256 -5.256 -6.615 -18.727 -7.106 -7.106 -5.256 -5.256 -13.850 -6.984 1.00 2.00 1.00 2.00 0.67 1.00 2.00 0.67 0.67 0.67 2.00 1.00 1.33 1.00 0.67 0.67 1.00 2.00 1.00 1.00 0.67 0.67 2.00 1.33 10 23 28 5 21 12 20 24 25 20 4 12 5 11 20 21 29 13 10 13 24 25 25 5 N C H S C N C C C C S N S N C C H N N N C C C S -14.301 1.00 71 A 14.87 6.69 5.82 5.44 4.06 3.85 3.73 3.45 3.31 3.10 2.79 2.70 2.65 2.61 2.54 2.38 2.26 1.76 1.75 1.66 1.66 1.34 1.30 1.23 1.06 1.03 1 2 1 1 2 3 1 3 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 P:z S P:z S S S P:z S P:y P:z P:z P:z S P:z P:y P:y P:y S P:x P:z P:y P:z P:x P:y P:x S -7.106 -13.850 -5.256 -6.615 -13.850 -17.248 -5.256 -17.248 -7.106 -6.984 -7.106 -7.106 -6.615 -5.256 -7.106 -5.256 -5.256 -18.727 -5.256 -5.256 -6.984 -5.256 -7.106 -5.256 -5.256 -6.615 1.00 2.00 0.67 1.00 2.00 2.00 0.67 2.00 1.00 1.33 1.00 1.00 1.00 0.67 1.00 0.67 0.67 2.00 0.67 0.67 1.33 0.67 1.00 0.67 0.67 1.00 6 17 14 27 14 2 15 3 6 3 7 8 26 18 8 15 19 9 19 19 3 17 8 18 15 33 N C C H C S C S N S N N H C N C C N C C S C N C C H -13.466 1.00 72 A 14.31 13.16 6.87 5.49 4.62 3.92 3.52 2.94 2.87 2.71 2.13 2.06 1.92 1.89 1.63 1.62 1.43 1.40 1.13 1.08 1 1 3 1 1 1 1 1 1 1 2 2 3 2 1 1 2 1 1 1 P:y S S P:x P:z P:y P:y P:x P:y P:y P:y P:x S S P:x P:x P:x P:x S S -7.106 -6.615 -17.248 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -6.984 -6.984 -17.248 -18.727 -5.256 -7.106 -6.984 -7.106 -6.615 -6.615 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.33 1.33 2.00 2.00 0.67 1.00 1.33 1.00 1.00 1.00 10 29 4 10 10 13 25 20 20 24 5 5 5 13 23 11 4 12 28 26 N H S N N N C C C C S S S N C N S N H H -13.258 1.00 73 A 14.59 12.24 11.24 7.18 3.12 2.61 2.45 2.21 1.88 1.86 1.80 1.77 1.75 1.72 1.71 1.70 1.68 1.64 1.56 1.31 1.24 1.24 1.19 1.14 1.11 1 1 1 3 1 1 2 1 1 1 3 1 1 1 1 2 1 1 1 1 1 2 2 1 2 S P:x P:z S P:y P:z P:y P:y P:y P:z S P:z S P:x S S P:y P:y P:y P:x P:x P:z S P:z P:z -6.615 -7.106 -7.106 -17.248 -5.256 -5.256 -6.984 -5.256 -7.106 -7.106 -17.248 -7.106 -6.615 -5.256 -6.615 -18.727 -7.106 -7.106 -5.256 -7.106 -5.256 -6.984 -13.850 -5.256 -6.984 1.00 1.00 1.00 2.00 0.67 0.67 1.33 0.67 1.00 1.00 2.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 0.67 1.00 0.67 1.33 2.00 0.67 1.33 26 6 6 2 19 14 3 18 10 8 3 7 27 14 29 9 9 6 14 9 19 3 17 17 2 H N N S C C S C N N S N H C H N N N C N C S C C S -13.045 1.00 74 A 14.38 6.40 6.35 6.14 6.10 6.09 5.95 5.71 4.64 4.60 3.66 3.48 3.15 1.88 1.77 1.72 1.28 1.19 1.06 1.03 1 1 1 1 1 1 1 1 1 2 2 1 3 3 2 1 2 1 1 1 P:y P:y P:y P:y S S S P:x P:x P:y S S S S P:x P:x P:y P:y P:z P:x -7.106 -5.256 -7.106 -5.256 -6.615 -6.615 -6.615 -5.256 -5.256 -6.984 -18.727 -6.615 -17.248 -17.248 -6.984 -5.256 4.785 -7.106 -7.106 -7.106 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.33 2.00 1.00 2.00 2.00 1.33 0.67 0.00 1.00 1.00 1.00 10 24 13 25 28 39 29 25 23 5 13 38 4 5 5 21 24 12 10 13 N C N C H H H C C S N H S S S C C N N N -12.866 1.00 75 A 9.36 8.10 7.83 5.66 5.66 4.74 4.58 4.53 4.37 4.33 4.14 3.82 3.59 2.92 2.84 2.19 1.93 1.76 1.50 1.22 1.17 1 1 1 1 1 1 1 1 1 1 2 1 2 1 3 1 3 1 2 1 2 P:x S P:y S S P:y P:y P:y P:z S P:y P:z S P:x S P:x S P:x P:x P:z P:y -7.106 -6.615 -5.256 -6.615 -6.615 -5.256 -7.106 -7.106 -5.256 -6.615 -6.984 -5.256 -18.727 -5.256 -17.248 -7.106 -17.248 -5.256 -6.984 -5.256 4.785 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.33 0.67 2.00 0.67 2.00 1.00 2.00 0.67 1.33 0.67 0.00 6 34 19 27 26 18 6 9 17 33 3 19 9 18 2 9 3 19 3 15 18 N H C H H C N N C H S C N C S N S C S C C -12.223 1.00 76 A 13.02 7.91 7.58 7.01 6.44 5.77 4.32 3.46 2.94 2.58 2.13 1.98 1.91 1.86 1.84 1.68 1.50 1.50 1.49 1.33 1.01 1.00 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 3 2 1 P:y S S P:y S S P:x P:x P:y S S P:z S P:z P:y P:z P:x S P:x S S P:y -5.256 -6.615 -13.850 -7.106 -6.615 -18.727 -5.256 -7.106 -5.256 -6.615 -18.727 -7.106 -6.615 -5.256 -7.106 -5.256 -7.106 -6.615 -6.984 -17.248 -13.850 -5.256 0.67 1.00 2.00 1.00 1.00 2.00 0.67 1.00 0.67 1.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.33 2.00 2.00 0.67 22 38 21 12 36 12 24 13 21 37 11 12 28 22 10 24 10 35 5 5 24 25 C H C N H N C N C H N N H C N C N H S S C C -12.066 1.00 77 A 8.34 8.27 7.91 6.65 6.05 5.08 4.61 3.92 3.12 3.00 2.87 2.54 2.40 2.31 2.13 1.86 1.77 1.69 1.65 1.64 1.49 1.43 1.12 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 3 2 P:x S S P:z S S P:y P:z P:x P:z P:z S P:z S P:x P:z P:y S P:y S P:x S P:z -5.256 -6.615 -13.850 -5.256 -6.615 -18.727 -5.256 -7.106 -7.106 -6.984 -5.256 -6.615 -5.256 -6.615 -5.256 -7.106 -7.106 -18.727 -7.106 -6.615 -7.106 -17.248 4.785 0.67 1.00 2.00 0.67 1.00 2.00 0.67 1.00 1.00 1.33 0.67 1.00 0.67 1.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 2.00 0.00 16 33 15 18 31 8 16 9 8 3 16 30 19 27 15 8 6 7 8 32 6 3 18 C H C C H N C N N S C H C H C N N N N H N S C -11.892 1.00 78 A 8.45 8.22 7.91 7.64 6.20 5.73 5.67 4.85 4.64 4.37 2.60 2.21 2.17 1.85 1.81 1.25 1.22 1.18 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 P:x P:y S P:x P:y S P:x P:x P:z P:x P:y P:z P:y P:y S P:x P:y S P:z -7.106 -7.106 -6.615 -7.106 -7.106 -6.615 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -6.615 4.785 -5.256 -17.248 -5.256 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.67 2.00 0.67 10 11 28 12 10 39 25 11 12 20 21 20 22 20 38 20 24 4 21 N N H N N H C N N C C C C C H C C S C -11.689 1.00 79 A 11.79 7.52 6.51 5.95 5.76 5.31 5.26 4.60 3.94 3.18 2.95 2.41 1.87 1.61 1.52 1.50 1.47 1.42 1.37 1.23 1.19 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 2 P:z S P:y S P:x P:z P:z P:y P:x P:z P:x P:z P:x S P:x P:x S P:z P:y P:z P:y S P:z -7.106 -6.615 -7.106 -6.615 -7.106 -5.256 -5.256 -7.106 -7.106 -7.106 -5.256 -7.106 -5.256 -17.248 -5.256 -7.106 -6.615 -5.256 -5.256 -5.256 -5.256 -6.615 4.785 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 2.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.00 8 27 6 34 7 14 19 7 6 6 15 7 16 2 14 8 31 15 16 18 19 33 14 N H N H N C C N N N C N C S C N H C C C C H C -11.275 1.00 80 A 11.68 9.69 6.33 5.30 4.95 4.29 4.08 3.51 3.38 3.36 3.11 2.55 2.48 1.96 1.74 1.74 1.61 1.50 1.41 1.34 1.33 1.30 1.19 1.17 1.04 1.03 1.01 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 2 S P:y P:x P:x P:x P:x S S P:x S S P:z S P:y P:y S P:x S P:y P:y P:z P:z P:z P:y P:y P:y P:y -6.615 -7.106 -5.256 -5.256 -5.256 -7.106 -6.615 -18.727 -7.106 -18.727 -6.615 -5.256 -6.615 -7.106 -5.256 -17.248 -7.106 -17.248 -5.256 -5.256 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -6.984 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 1.00 2.00 1.00 0.67 1.00 1.00 0.67 2.00 1.00 2.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.33 38 12 22 21 24 13 36 12 11 11 35 24 28 10 23 5 10 4 21 22 11 23 13 11 24 20 4 H N C C C N H N N N H C H N C S N S C C N C N N C C S -11.167 1.00 81 A 12.21 11.44 10.72 10.53 6.81 6.48 5.37 4.27 4.12 2.85 2.49 2.44 2.23 2.12 1.96 1.90 1.89 1.69 1.62 1.49 -1.27 1.00 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:z P:z P:z P:z S P:z P:z P:x P:x S P:z P:y P:x P:y P:x S P:z P:z P:x P:z P:x -5.256 -5.256 -7.106 -5.256 -7.106 -6.615 -7.106 -6.984 -7.106 -5.256 -6.615 -5.256 -5.256 -5.256 -5.256 -5.256 -6.615 -5.256 -5.256 -7.106 4.785 -5.256 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.00 0.67 21 22 12 23 13 37 11 5 12 21 35 24 21 23 23 22 36 20 25 13 21 20 C C N C N H N S N C H C C C C C H C C N C C -11.032 1.00 82 A 10.23 7.92 7.82 6.41 6.15 5.51 5.31 5.08 4.14 4.07 3.41 3.11 2.79 2.46 1.87 1.86 1.50 1.39 1.31 1.28 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 1 1 1 P:y S P:z S P:z P:z P:z P:z P:x P:x P:x S S S S P:x P:x S P:z P:x P:y -7.106 -6.615 -5.256 -6.615 -5.256 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -18.727 -6.615 -18.727 -6.615 -5.256 -7.106 -17.248 -5.256 -7.106 -7.106 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 2.00 1.00 2.00 1.00 0.67 1.00 2.00 0.67 1.00 1.00 8 33 16 32 15 7 18 9 16 17 15 8 31 7 27 18 8 3 17 6 7 N H C H C N C N C C C N H N H C N S C N N -10.980 1.00 83 A 10.67 9.87 8.14 7.37 6.34 6.19 4.72 4.28 4.22 3.97 3.38 2.51 2.45 2.43 2.25 2.17 2.00 1.45 1.39 1.14 1.05 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x S P:x P:y P:x S P:x P:x P:x S P:z P:y P:y P:y P:x P:y P:z S P:x -5.256 -5.256 -7.106 -6.615 -7.106 -5.256 -5.256 -6.615 -5.256 -5.256 -6.984 -6.615 -5.256 -7.106 -7.106 -7.106 -7.106 -5.256 -5.256 -6.615 -5.256 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.33 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 15 16 8 30 9 17 17 31 15 16 3 33 18 9 7 8 7 19 17 34 18 C C N H N C C H C C S H C N N N N C C H C -10.328 1.00 84 A 16.68 13.36 7.39 6.75 5.64 4.99 3.94 2.47 2.42 2.41 1.90 1.79 1.69 1.66 1.46 1.33 1.18 1.15 1.07 1.06 1.05 1.01 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 3 2 1 2 S P:x P:x P:x P:z P:x P:x P:z P:y S P:z P:x P:y P:z P:x P:x P:x P:x P:x P:x P:y P:y -6.615 -5.256 -6.984 -7.106 -6.984 -5.256 -7.106 -5.256 -7.106 -6.615 -7.106 -5.256 -5.256 -5.256 4.785 4.785 -7.106 -5.256 3.656 4.785 -5.256 4.785 1.00 0.67 1.33 1.00 1.33 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.00 0.00 1.00 0.67 0.00 0.00 0.67 0.00 39 25 5 13 5 23 11 20 12 38 12 21 23 24 24 25 10 22 5 23 20 21 H C S N S C N C N H N C C C C C N C S C C C -10.298 1.00 85 A 12.84 6.91 6.75 5.20 4.37 3.96 3.88 3.57 3.27 3.03 2.84 2.75 2.43 2.04 1.78 1.48 1.48 1.48 1.38 1.33 1.19 1.12 1.07 1.04 1.03 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 3 1 P:z P:z P:x P:z P:z P:z P:z P:z P:y S P:x P:z P:x P:y S P:x P:z S S S P:y P:y P:y S P:y -7.106 -5.256 -6.984 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -6.615 -5.256 -6.984 -7.106 -6.984 -6.615 -7.106 -7.106 -6.615 -6.615 -6.615 -7.106 -5.256 -5.256 -17.248 -7.106 1.00 0.67 1.33 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 13 25 5 11 23 20 22 24 23 39 24 5 12 4 36 9 12 38 37 35 10 21 24 4 13 N C S N C C C C C H C S N S H N N H H H N C C S N -10.221 1.00 86 A 10.84 7.65 6.47 6.17 4.63 3.68 3.12 2.29 2.01 1.99 1.94 1.68 1.63 1.63 1.62 1.50 1.43 1.36 1.34 1.23 1.14 1.13 1.13 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 3 S P:z P:y P:z P:x P:x P:z P:y P:x P:z P:y P:y P:z P:x P:z P:z P:z P:z S P:x P:z P:z S -6.615 -5.256 -6.984 -7.106 -5.256 -7.106 -6.984 -5.256 -5.256 -5.256 -6.984 -7.106 -5.256 -5.256 -7.106 -5.256 -5.256 -5.256 -6.615 -5.256 -7.106 4.785 -17.248 1.00 0.67 1.33 1.00 0.67 1.00 1.33 0.67 0.67 0.67 1.33 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.00 2.00 34 19 3 9 17 9 3 18 19 17 4 8 16 20 13 23 24 25 32 18 7 18 4 H C S N C N S C C C S N C C N C C C H C N C S -10.144 1.00 87 A 6.71 5.31 5.29 4.07 4.03 3.66 3.37 2.90 2.78 2.64 2.52 2.50 2.20 2.04 1.93 1.83 1.81 1.63 1.49 1.35 1.35 1.26 1.24 1.19 1.19 1.19 1.15 1.15 1.10 1.06 1.05 1.02 1.01 1.01 1.00 1 1 1 2 1 2 2 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 3 1 S P:y S P:y P:x P:z P:x P:x P:y P:y P:x S P:y P:z P:z P:y P:x P:y P:z P:y S P:z P:y P:x P:z S P:y P:y S S P:z P:y P:z S P:z -6.615 -5.256 -6.615 -6.984 -5.256 -6.984 -6.984 -7.106 -5.256 -5.256 -5.256 -17.248 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -6.984 -7.106 -6.615 -5.256 -7.106 -7.106 -5.256 -6.615 -6.984 4.785 -13.850 -6.615 -7.106 -5.256 -5.256 -17.248 -5.256 1.00 0.67 1.00 1.33 0.67 1.33 1.33 1.00 0.67 0.67 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 1.33 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.33 0.00 2.00 1.00 1.00 0.67 0.67 2.00 0.67 34 17 30 4 16 3 3 9 19 16 20 4 9 19 9 22 18 15 4 11 31 18 7 8 23 36 3 17 20 33 10 20 24 3 25 H C H S C S S N C C C S N C N C C C S N H C N N C H S C C H N C C S C -10.084 1.00 88 A 9.07 6.26 5.17 4.55 4.14 3.72 3.49 3.00 2.85 2.75 2.74 2.68 2.63 2.57 2.50 2.17 2.02 1.97 1.92 1.71 1.30 1.29 1.27 1.21 1.19 1.14 1.02 2 3 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 P:y S P:x P:x S P:x P:y P:x S P:x P:y P:x S S P:y P:y P:y P:z P:y P:x P:x P:y P:x P:x P:z P:y P:y -6.984 -17.248 -7.106 -6.984 -6.615 -5.256 -5.256 -5.256 -18.727 -5.256 -7.106 -5.256 -6.615 -13.850 -7.106 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 1.33 2.00 1.00 1.33 1.00 0.67 0.67 0.67 2.00 0.67 1.00 0.67 1.00 2.00 1.00 0.67 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 4 4 9 3 36 18 22 17 11 20 9 19 30 20 11 17 19 4 16 23 16 20 22 21 20 3 18 S S N S H C C C N C N C H C N C C S C C C C C C C S C -9.959 1.00 89 A 16.61 11.35 9.00 8.84 7.07 5.71 5.38 2.95 2.27 2.08 1.77 1.56 1.46 1.36 1.35 1.21 1.15 1.08 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 S P:z P:x P:z P:z S P:z P:x P:y P:z P:x P:y P:z P:y P:x P:y P:x P:x -6.615 -5.256 -5.256 -5.256 -7.106 -6.615 -7.106 -5.256 -5.256 -7.106 -7.106 -6.984 -5.256 -6.984 -7.106 -7.106 -7.106 -6.984 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.33 0.67 1.33 1.00 1.00 1.00 1.33 37 20 22 22 11 36 10 20 22 12 11 5 21 4 10 10 13 4 H C C C N H N C C N N S C S N N N S -9.815 1.00 90 A 9.98 8.28 8.02 5.81 5.68 5.32 4.35 4.23 3.71 3.59 3.42 3.37 2.26 2.04 2.03 2.02 1.69 1.59 1.40 1.39 1.04 1 1 1 1 3 1 1 1 2 2 2 1 2 1 2 2 1 1 1 1 1 P:y S P:x P:x S P:x S P:y P:y P:x S P:y P:z P:y P:y S P:z P:x S P:z S -5.256 -6.615 -7.106 -5.256 -17.248 -7.106 -6.615 -5.256 -6.984 -6.984 -18.727 -7.106 -6.984 -7.106 -6.984 -13.850 -7.106 -5.256 -6.615 -5.256 -6.615 0.67 1.00 1.00 0.67 2.00 1.00 1.00 0.67 1.33 1.33 2.00 1.00 1.33 1.00 1.33 2.00 1.00 0.67 1.00 0.67 1.00 16 31 7 14 2 8 30 14 2 2 7 6 2 7 5 14 6 22 33 14 36 C H N C S N H C S S N N S N S C N C H C H -9.701 1.00 91 A 12.31 9.82 8.60 5.74 3.74 3.73 3.18 2.39 2.17 2.11 2.09 1.88 1.86 1.81 1.78 1.69 1.50 1.35 1.32 1.18 1.17 1.15 1.09 1 2 1 1 3 2 1 1 1 2 1 2 1 1 1 3 1 2 1 1 1 2 1 S P:y P:z P:x S P:z P:y P:x S S P:x P:x P:x P:z P:y S P:z P:x P:z P:x P:y S P:z -6.615 -6.984 -5.256 -5.256 -17.248 -6.984 -5.256 -5.256 -6.615 -13.850 -5.256 -6.984 -5.256 -7.106 -5.256 -17.248 -5.256 4.785 -7.106 -5.256 -7.106 -18.727 -5.256 1.00 1.33 0.67 0.67 2.00 1.33 0.67 0.67 1.00 2.00 0.67 1.33 0.67 1.00 0.67 2.00 0.67 0.00 1.00 0.67 1.00 2.00 0.67 35 5 22 22 5 5 25 21 36 23 16 2 20 10 24 2 20 21 11 24 11 7 14 H S C C S S C C H C C S C N C S C C N C N N C -9.650 1.00 92 A 10.32 10.19 8.29 6.77 6.30 4.98 4.92 4.63 3.36 3.30 3.17 2.17 2.06 1.85 1.81 1.60 1.38 1.22 1.20 1.02 1 1 1 2 1 1 1 1 1 3 1 2 1 2 1 1 1 1 2 1 P:y P:y P:x P:x S P:x P:z P:y P:y S P:z S S S P:z P:z P:x P:z P:z P:x -7.106 -5.256 -5.256 -6.984 -6.615 -7.106 -5.256 -7.106 -7.106 -17.248 -5.256 -18.727 -6.615 -13.850 -7.106 -5.256 -5.256 -5.256 -6.984 -5.256 1.00 0.67 0.67 1.33 1.00 1.00 0.67 1.00 1.00 2.00 0.67 2.00 1.00 2.00 1.00 0.67 0.67 0.67 1.33 0.67 7 14 16 2 30 6 14 6 8 2 15 7 35 14 7 17 14 22 5 22 N C C S H N C N N S C N H C N C C C S C -9.505 1.00 93 A 16.21 15.37 8.58 4.77 4.67 3.93 3.71 3.45 3.30 2.85 2.56 2.38 2.35 2.26 2.14 1.51 1.19 1.14 1.12 1.05 1.02 1 1 2 2 1 2 3 1 1 1 1 2 1 1 2 1 1 1 1 1 2 P:z S P:z P:y S P:x S P:z P:z P:y P:x S P:y P:z P:z P:y P:x P:x P:z S P:z -5.256 -6.615 -6.984 -6.984 -6.615 -6.984 -17.248 -5.256 -5.256 -5.256 -5.256 -13.850 -7.106 -5.256 4.785 -5.256 -5.256 -7.106 -7.106 -6.615 4.785 0.67 1.00 1.33 1.33 1.00 1.33 2.00 0.67 0.67 0.67 0.67 2.00 1.00 0.67 0.00 0.67 0.67 1.00 1.00 1.00 0.00 16 32 3 3 31 3 3 15 19 18 19 17 8 17 15 14 16 7 9 33 17 C H S S H S S C C C C C N C C C C N N H C -9.223 1.00 94 A 11.41 9.01 8.34 7.48 7.05 6.80 6.23 3.94 3.68 3.57 3.05 2.55 1.89 1.60 1.52 1.38 2 1 1 1 1 1 1 3 2 1 1 1 1 2 2 2 P:y P:x S S S P:y P:y S P:z P:y P:y P:x P:y P:y P:y S -6.984 -5.256 -6.615 -6.615 -6.615 -5.256 -5.256 -17.248 -6.984 -7.106 -5.256 -5.256 -7.106 4.785 4.785 -18.727 1.33 0.67 1.00 1.00 1.00 0.67 0.67 2.00 1.33 1.00 0.67 0.67 1.00 0.00 0.00 2.00 5 22 35 38 36 25 24 5 5 13 22 23 12 25 24 13 S C H H H C C S S N C C N C C N -9.118 1.00 95 A 5.02 4.28 3.53 3.40 3.28 3.24 2.74 2.72 2.57 2.51 2.42 2.39 2.23 2.17 2.13 1.92 1.85 1.82 1.67 1.63 1.59 1.55 1.55 1.51 1.46 1.44 1.43 1.29 1.26 1.24 1.15 1.15 1.07 1.04 1.00 1 1 1 1 2 2 2 1 2 1 1 2 1 1 1 1 1 2 1 4 2 1 1 1 1 1 2 3 1 1 2 2 2 1 1 P:y P:y S S P:z P:x P:y P:y P:x P:y P:y P:z P:y P:x S P:y P:y S P:z S P:y P:y P:x P:x P:z P:x S S P:z P:x P:y S P:x P:x P:x -7.106 -5.256 -6.615 -6.615 -6.984 -6.984 -6.984 -7.106 -6.984 -5.256 -7.106 -6.984 -5.256 -5.256 -6.615 -5.256 -5.256 -18.727 -7.106 -5.116 -6.984 -5.256 -7.106 -5.256 -5.256 -5.256 -18.727 -17.248 -5.256 -5.256 4.785 -18.727 4.785 -7.106 -5.256 1.00 0.67 1.00 1.00 1.33 1.33 1.33 1.00 1.33 0.67 1.00 1.33 0.67 0.67 1.00 0.67 0.67 2.00 1.00 2.00 1.33 0.67 1.00 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.00 2.00 0.00 1.00 0.67 12 22 33 31 3 4 5 11 3 16 9 4 19 23 32 20 21 12 12 1 4 18 8 21 16 16 11 3 21 18 21 9 23 9 22 N C H H S S S N S C N S C C H C C N N Mn S C N C C C N S C C C N C N C -9.019 1.00 96 A 7.33 7.08 6.84 5.55 4.06 3.90 3.87 3.52 3.27 2.50 2.13 2.06 2.05 1.83 1.43 1.42 1.40 1.37 1.28 1.28 1.27 1.27 1.26 1.13 1.13 1.08 1.01 1 1 2 1 1 1 2 2 1 3 1 1 1 2 1 1 1 1 1 2 2 2 2 2 1 1 1 P:z S P:y S P:z P:y P:x P:z P:y S S P:y P:z P:x P:x P:y P:z P:y P:x P:y P:z P:z P:z S P:z P:y P:y -5.256 -6.615 -6.984 -6.615 -5.256 -7.106 -6.984 -6.984 -5.256 -17.248 -6.615 -5.256 -5.256 -6.984 -5.256 -7.106 -7.106 -5.256 -5.256 -6.984 4.785 -6.984 -6.984 -18.727 -5.256 -5.256 -5.256 0.67 1.00 1.33 1.00 0.67 1.00 1.33 1.33 0.67 2.00 1.00 0.67 0.67 1.33 0.67 1.00 1.00 0.67 0.67 1.33 0.00 1.33 1.33 2.00 0.67 0.67 0.67 16 33 3 32 17 12 3 3 22 3 31 18 15 4 19 11 12 19 18 4 17 4 2 12 18 20 21 C H S H C N S S C S H C C S C N N C C S C S S N C C C -8.540 1.00 97 A 10.56 9.66 5.27 4.52 3.86 3.28 2.96 2.93 2.50 2.42 2.41 2.32 2.06 1.89 1.66 1.58 1.50 1.44 1.44 1.41 1.34 1.32 1.24 1.22 1.19 1.15 1.11 1.10 1.09 1 2 2 1 1 2 1 3 1 1 1 2 1 1 1 1 1 1 1 2 3 1 1 2 2 2 1 1 2 P:x P:z P:x P:y P:x S P:x S S P:y P:z P:y P:x P:y P:y P:z S P:y P:z S P:z P:z S S S P:x P:y P:y P:z -7.106 -6.984 -6.984 -7.106 -5.256 -18.727 -7.106 -17.248 -6.615 -5.256 -7.106 -6.984 -5.256 -5.256 -7.106 -5.256 -6.615 -7.106 -5.256 -13.850 -0.794 -7.106 -6.615 -18.727 -18.727 4.785 -5.256 -5.256 4.785 1.00 1.33 1.33 1.00 0.67 2.00 1.00 2.00 1.00 0.67 1.00 1.33 0.67 0.67 1.00 0.67 1.00 1.00 0.67 2.00 0.00 1.00 1.00 2.00 2.00 0.00 0.67 0.67 0.00 8 2 2 12 14 8 7 2 31 16 8 4 16 22 8 14 26 11 15 14 1 6 36 7 12 14 15 20 14 N S S N C N N S H C N S C C N C H N C C Mn N H N N C C C C -8.444 1.00 98 A 19.42 16.54 6.66 5.96 4.87 4.83 4.18 3.54 3.26 2.66 2.52 2.52 2.02 1.95 1.89 1.29 1.20 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 P:z P:z P:z P:z P:x S P:z P:x P:z P:z P:x P:y P:z S P:y P:x P:z -7.106 -7.106 -5.256 -5.256 -7.106 -6.615 -5.256 -5.256 -6.984 -5.256 -7.106 -7.106 -6.984 -6.615 -7.106 -5.256 -5.256 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.33 0.67 1.00 1.00 1.33 1.00 1.00 0.67 0.67 12 10 20 21 12 37 22 20 4 25 10 12 5 35 10 21 24 N N C C N H C C S C N N S H N C C -8.271 1.00 99 A 10.48 9.02 8.83 6.95 6.82 6.19 3.66 3.51 2.73 2.58 2.51 2.48 2.47 2.17 2.03 1.83 1.58 1.44 1.41 1.23 1.22 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 P:y P:y P:x P:x P:y P:y P:y S P:x P:x P:x P:z P:x P:z P:y P:x P:y P:x P:y P:x S -7.106 -7.106 -7.106 -7.106 -5.256 -7.106 -5.256 -6.615 -6.984 -5.256 -7.106 -7.106 -5.256 -7.106 -6.984 -5.256 -5.256 -5.256 -6.984 -5.256 -18.727 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.33 0.67 1.00 1.00 0.67 1.00 1.33 0.67 0.67 0.67 1.33 0.67 2.00 6 8 8 6 14 13 15 30 3 14 13 6 15 8 5 19 16 16 2 18 13 N N N N C N C H S C N N C N S C C C S C N -7.991 1.00 100 A 21.01 8.74 8.35 6.62 4.33 2.97 2.65 2.31 1.92 1.87 1.86 1.81 1.72 1.68 1.58 1.56 1.26 1.18 1.12 1.10 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 P:y P:x P:y P:y S P:y P:x P:y P:x P:y P:x P:x P:x P:y D:xy P:z S P:y P:y P:y -7.106 -7.106 -6.984 -7.106 -18.727 -7.106 -6.984 -7.106 -6.984 -5.256 -7.106 -5.256 -5.256 -7.106 -7.005 -7.106 -6.615 -6.984 -5.256 4.785 1.00 1.00 1.33 1.00 2.00 1.00 1.33 1.00 1.33 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.33 0.67 0.00 13 13 5 8 13 9 5 6 2 14 6 15 16 7 1 8 30 3 23 23 N N S N N N S N S C N C C N Mn N H S C C -7.678 1.00 101 A 19.82 14.35 13.28 5.44 3.92 3.81 3.80 2.79 2.55 2.36 1.79 1.42 1.36 1.14 1.10 1 2 1 2 1 1 2 2 1 1 1 1 3 2 2 P:y P:y P:x S P:x P:z P:y P:z P:z D:xy P:y P:y P:y P:y P:x -7.106 -6.984 -7.106 -18.727 -7.106 -7.106 -6.984 -6.984 -7.106 -7.005 -7.106 -5.256 -0.794 4.785 -6.984 1.00 1.33 1.00 2.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 0.67 0.00 0.00 1.33 9 3 9 9 13 9 5 5 13 1 13 19 1 17 3 N S N N N N S S N Mn N C Mn C S -7.456 1.00 102 A 28.56 18.75 7.15 6.26 4.49 4.20 4.11 3.65 2.92 1.96 1.63 1.18 1.11 2 1 2 1 2 1 1 2 1 1 1 2 1 P:z P:z P:x P:z P:y P:x P:y P:y P:x P:z P:x P:x P:z -6.984 -7.106 -6.984 -5.256 -6.984 -7.106 -7.106 -6.984 -7.106 -5.256 -5.256 -6.984 -7.106 1.33 1.00 1.33 0.67 1.33 1.00 1.00 1.33 1.00 0.67 0.67 1.33 1.00 5 13 5 25 5 9 13 3 13 24 25 3 10 S N S C S N N S N C C S N -7.123 1.00 103 A 31.97 18.32 10.49 7.86 7.09 2.87 1.99 1.85 1.29 1.23 1.13 1.12 2 1 1 2 1 2 1 2 1 1 1 1 P:x P:y P:x P:y P:x P:z P:y P:z P:x P:y P:z P:x -6.984 -7.106 -7.106 -6.984 -5.256 -6.984 -5.256 -6.984 -5.256 -7.106 -7.106 -5.256 1.33 1.00 1.00 1.33 0.67 1.33 0.67 1.33 0.67 1.00 1.00 0.67 3 9 9 3 19 3 19 5 18 13 13 17 S N N S C S C S C N N C -6.621 1.00 104 A 9.24 7.47 6.89 6.69 6.51 5.77 4.10 3.83 3.72 3.55 3.10 2.19 2.13 2.00 1.90 1.59 1.46 1.45 1.43 1.28 1.26 1.25 1.21 1.13 1.08 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 P:x P:x P:x P:z P:z P:z P:y P:y P:z P:x P:y P:y P:z P:x P:y P:x P:y P:x P:z P:x P:x P:z P:y P:y P:y -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -6.984 -5.256 -7.106 -7.106 -7.106 -7.106 -5.256 -6.984 -5.256 -5.256 -5.256 -7.106 -6.984 -5.256 -5.256 -5.256 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.33 0.67 1.00 1.00 1.00 1.00 0.67 1.33 0.67 0.67 0.67 1.00 1.33 0.67 0.67 0.67 18 17 19 24 23 25 18 17 10 3 19 6 11 7 7 24 3 23 21 25 6 5 15 23 24 C C C C C C C C N S C N N N N C S C C C N S C C C -6.571 1.00 105 A 9.69 8.70 7.75 6.22 5.75 5.70 3.85 3.58 2.94 2.92 2.56 2.23 2.12 2.00 1.85 1.79 1.78 1.56 1.49 1.44 1.40 1.36 1.22 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 P:z P:z P:z P:x P:x P:x P:z P:z P:y P:y P:y P:z P:z P:x P:x P:x P:x P:y P:y P:y P:x P:y P:y -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -6.984 -7.106 -7.106 -5.256 -7.106 -5.256 -5.256 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 1.33 1.00 1.00 0.67 1.00 0.67 0.67 24 23 25 18 17 19 11 10 17 18 19 5 21 24 25 23 3 6 7 24 7 23 25 C C C C C C N N C C C S C C C C S N N C N C C -6.453 1.00 106 A 30.13 17.32 12.49 4.49 3.22 3.03 2.04 1.80 1.78 1.73 1.38 1.33 1.26 1.10 2 2 2 1 1 1 1 1 1 3 2 2 1 1 P:x P:z P:y P:y D:xy D:x2-y2 P:z D:yz P:x P:x S S P:x S -6.984 -6.984 -6.984 -7.106 -7.005 -7.005 -7.106 -7.005 -7.106 -0.794 -18.727 -18.727 -7.106 -6.615 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 2.00 1.00 1.00 4 4 4 12 1 1 12 1 11 1 11 12 12 29 S S S N Mn Mn N Mn N Mn N N N H -5.959 1.00 107 A 24.98 14.25 8.80 7.55 5.47 4.83 3.96 3.95 2.46 2.16 2.12 1.50 1.44 1.19 1.01 1 2 1 2 1 2 2 1 1 1 4 1 1 2 1 P:y P:y P:z S P:y P:x P:y P:x P:x P:z S P:x D:xz P:x D:yz -7.106 -6.984 -7.106 -18.727 -7.106 -6.984 4.785 -7.106 -7.106 -7.106 -5.116 -7.106 -7.005 -6.984 -7.005 1.00 1.33 1.00 2.00 1.00 1.33 0.00 1.00 1.00 1.00 2.00 1.00 1.00 1.33 1.00 11 4 11 11 12 4 20 11 12 12 1 7 1 2 1 N S N N N S C N N N Mn N Mn S Mn -5.814 1.00 108 A 23.21 7.23 7.10 6.57 5.70 5.18 5.17 4.19 3.70 3.38 2.90 1.92 1.36 1.03 2 2 1 1 2 1 1 1 1 2 2 2 1 3 P:z P:x P:z P:x P:z D:xz P:z P:x P:z S P:x S P:y P:x -6.984 -6.984 -7.106 -7.106 -6.984 -7.005 -7.106 -7.106 -7.106 -18.727 -6.984 -18.727 -7.106 -0.794 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 2.00 1.33 2.00 1.00 0.00 2 4 7 8 4 1 8 7 10 7 2 8 7 1 S S N N S Mn N N N N S N N Mn -5.707 1.00 109 A 22.96 19.65 14.36 3.67 3.39 2.80 2.71 2.44 2.06 1.83 1.72 1.63 1.26 1.23 1.17 1.15 2 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 P:z P:x P:z P:x P:z P:y P:z P:x P:z S P:x D:yz P:y P:z P:y P:y -6.984 -6.984 -7.106 -7.106 -7.106 -6.984 -6.984 -7.106 -7.106 -18.727 -7.106 -7.005 -7.106 -5.256 -7.106 -7.106 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 4 4 10 7 7 2 2 10 8 7 8 1 6 20 7 10 S S N N N S S N N N N Mn N C N N -5.477 1.00 110 A 27.28 19.30 11.89 4.90 3.44 2.87 2.81 2.51 2.28 2.14 1.81 1.32 1.28 1.19 1.18 1.10 2 2 1 1 1 3 2 2 2 1 1 1 4 2 1 2 P:x P:z P:x P:z D:z2 P:z S P:x P:y P:y P:x P:y S P:y P:z P:z -6.984 -6.984 -7.106 -7.106 -7.005 -0.794 -18.727 4.785 -6.984 -7.106 -7.106 -7.106 -5.116 -6.984 -7.106 -6.984 1.33 1.33 1.00 1.00 1.00 0.00 2.00 0.00 1.33 1.00 1.00 1.00 2.00 1.33 1.00 1.33 2 2 7 7 1 1 7 14 2 7 8 11 1 4 8 4 S S N N Mn Mn N C S N N N Mn S N S -5.245 1.00 111 A 39.46 14.07 6.82 3.41 2.66 2.34 2.31 1.93 1.91 1.62 1.53 1.47 1.05 1.05 2 1 1 1 1 1 2 1 1 1 1 1 2 1 P:y P:y P:x P:y P:y P:z P:x P:y P:x P:z P:x P:x P:z P:y -6.984 -7.106 -7.106 -5.256 -7.106 -7.106 -6.984 -5.256 -5.256 -7.106 -5.256 -7.106 -6.984 -7.106 1.33 1.00 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.00 0.67 1.00 1.33 1.00 2 6 6 14 7 6 2 15 19 10 15 8 2 8 S N N C N N S C C N C N S N -4.950 1.00 112 A 18.01 9.82 8.52 6.07 5.44 5.27 3.25 3.21 2.90 2.81 2.48 1.99 1.90 1.50 1.33 1.28 1.08 1.07 1.05 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:z P:z P:z P:x P:z P:z P:z P:y P:x P:y P:z P:x P:x P:y P:x -7.106 -6.984 -5.256 -7.106 -5.256 -7.106 -7.106 -6.984 -7.106 -6.984 -5.256 -7.106 -5.256 -7.106 -5.256 -5.256 -7.106 -5.256 -7.106 1.00 1.33 0.67 1.00 0.67 1.00 1.00 1.33 1.00 1.33 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 11 4 21 11 25 10 12 4 13 5 24 11 21 7 20 25 12 21 10 N S C N C N N S N S C N C N C C N C N -4.680 1.00 113 A 27.15 17.36 6.84 5.86 5.62 4.95 2.89 1.97 1.78 1.76 1.76 1.69 1.54 1.15 1.08 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 P:y P:y P:x P:x P:x P:y P:x P:x P:z P:x P:y P:z P:y P:z P:y -6.984 -7.106 -7.106 -6.984 -5.256 -5.256 -5.256 -7.106 -7.106 -6.984 -7.106 -6.984 -7.106 -7.106 -5.256 1.33 1.00 1.00 1.33 0.67 0.67 0.67 1.00 1.00 1.33 1.00 1.33 1.00 1.00 0.67 2 7 7 2 15 15 19 9 7 3 8 4 9 11 19 S N N S C C C N N S N S N N C -2.905 1.00 114 A 33.88 6.59 4.65 4.03 3.36 3.31 3.22 2.67 2.38 2.15 2.07 1.73 1.62 1.49 1.48 1.35 1.13 1.03 1.00 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 D:x2-y2 D:z2 P:z P:z P:z P:z P:x P:z P:x P:x P:y P:z P:y P:x P:z P:y P:x P:x P:y -7.005 -7.005 -5.256 -7.106 -6.984 -5.256 -5.256 -7.106 -6.984 -7.106 -7.106 -5.256 -5.256 -7.106 -6.984 -5.256 -5.256 -6.984 -7.106 1.00 1.00 0.67 1.00 1.33 0.67 0.67 1.00 1.33 1.00 1.00 0.67 0.67 1.00 1.33 0.67 0.67 1.33 1.00 1 1 23 12 5 21 17 13 3 8 8 25 17 9 4 15 15 5 7 Mn Mn C N S C C N S N N C C N S C C S N -2.821 0.00 115 A 11.58 6.39 5.50 4.93 4.88 4.76 3.85 3.73 3.47 2.77 2.72 2.53 2.16 2.08 2.07 1.89 1.88 1.70 1.70 1.67 1.64 1.49 1.43 1.36 1.14 1.11 1.08 1.08 1.05 1.04 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 D:x2-y2 P:z P:z P:z P:z P:z D:z2 D:xz P:z D:xy P:z D:yz P:y P:x P:x P:z P:x P:x P:x P:y P:x P:x P:x P:y P:y P:x P:z P:y P:y P:x -7.005 -7.106 -6.984 -5.256 -7.106 -5.256 -7.005 -7.005 -5.256 -7.005 -5.256 -7.005 -5.256 -7.106 -7.106 -7.106 -6.984 -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 -6.984 -5.256 -6.984 -7.106 -7.106 -6.984 -5.256 1.00 1.00 1.33 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.33 0.67 0.67 1.00 1.00 0.67 0.67 1.33 0.67 1.33 1.00 1.00 1.33 0.67 1 12 5 21 13 23 1 1 25 1 20 1 15 8 12 10 3 17 15 8 9 23 21 5 17 4 11 9 3 19 Mn N S C N C Mn Mn C Mn C Mn C N N N S C C N N C C S C S N N S C -2.161 0.00 116 A 28.14 15.53 14.92 12.46 2.84 2.27 1.91 1.75 1.66 1.54 1.31 1.21 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 D:x2-y2 D:xz D:yz D:z2 P:y P:x P:y P:x P:y P:x P:x P:x D:xy -7.005 -7.005 -7.005 -7.005 -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 -6.984 -7.106 -7.005 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.00 1.00 1 1 1 1 14 19 8 8 15 15 3 9 1 Mn Mn Mn Mn C C N N C C S N Mn -2.002 0.00 117 A 17.87 16.88 10.26 5.85 5.12 4.23 3.93 3.62 3.37 2.60 2.53 1.97 1.93 1.82 1.73 1.67 1.34 1.08 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 D:z2 D:xz D:x2-y2 D:yz P:x P:y P:x P:x P:x P:x P:y P:y P:x P:y P:y P:y D:xy P:z -7.005 -7.005 -7.005 -7.005 -5.256 -7.106 -7.106 -6.984 -5.256 -6.984 -5.256 -6.984 -7.106 -5.256 -5.256 -6.984 -7.005 -7.106 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.33 0.67 1.33 0.67 1.33 1.00 0.67 0.67 1.33 1.00 1.00 1 1 1 1 17 8 9 3 19 4 17 2 8 14 19 3 1 8 Mn Mn Mn Mn C N N S C S C S N C C S Mn N -1.788 0.00 118 A 42.33 12.32 12.13 4.18 3.12 3.09 2.53 2.00 1.46 1.41 1.35 1.06 1 1 1 1 2 2 1 2 2 2 1 1 D:z2 D:xz D:yz P:z P:z P:z P:z P:z P:y P:x P:z P:z -7.005 -7.005 -7.005 -5.256 -6.984 -6.984 -5.256 -6.984 -6.984 -6.984 -5.256 -7.106 1.00 1.00 1.00 0.67 1.33 1.33 0.67 1.33 1.33 1.33 0.67 1.00 1 1 1 25 2 4 23 5 2 5 24 12 Mn Mn Mn C S S C S S S C N -1.637 0.00 119 A 76.53 2.80 2.48 1.28 1.04 1 2 1 1 1 D:xy P:x D:x2-y2 P:y P:x -7.005 -6.984 -7.005 -7.106 -5.256 1.00 1.33 1.00 1.00 0.67 1 4 1 13 23 Mn S Mn N C -0.961 0.00 120 A 34.99 25.50 4.13 3.71 2.48 2.47 1.67 1.52 1.11 -1.08 1.07 1 1 2 2 2 1 1 1 2 2 1 D:yz D:xz P:z P:y P:z P:x S P:z S P:x P:y -7.005 -7.005 -6.984 -6.984 -6.984 -5.256 -6.615 -5.256 -18.727 4.785 -5.256 1.00 1.00 1.33 1.33 1.33 0.67 1.00 0.67 2.00 0.00 0.67 1 1 3 3 2 17 26 17 8 17 14 Mn Mn S S S C H C N C C -0.833 0.00 121 A 24.83 17.01 5.89 5.63 4.35 4.25 4.12 4.01 -3.31 2.96 2.66 2.41 2.27 2.22 2.16 2.11 -2.11 1.61 1.59 1.55 1.43 1.22 1.14 1.10 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 P:z P:z P:z P:x P:z P:x P:y P:z P:z D:z2 P:z P:y P:x S P:z D:xz P:z P:z P:x P:x D:z2 P:z P:z P:z -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 4.785 -7.005 -7.106 -5.256 -5.256 -6.615 -5.256 -7.005 4.785 -7.106 -6.984 -5.256 11.731 -7.106 10.954 -6.984 0.67 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.00 1.00 1.33 0.67 0.00 1.00 0.00 1.33 24 25 21 24 5 25 24 20 25 1 13 25 21 37 23 1 24 12 5 20 5 10 38 4 C C C C S C C C C Mn N C C H C Mn C N S C S N H S -0.570 0.00 122 A 15.04 11.54 7.43 7.34 6.19 5.15 3.38 3.38 2.83 2.73 2.71 2.41 2.26 2.07 2.03 1.79 1.77 1.73 -1.72 -1.70 1.65 -1.52 1.52 1.52 1.43 1.40 1.26 -1.24 1.19 1.11 1.07 -1.06 -1.04 1.00 2 1 1 1 1 1 1 1 1 2 2 1 1 1 3 1 2 1 2 2 2 2 2 1 2 1 1 3 1 1 1 2 2 2 P:x P:x D:yz P:x P:y P:y D:xy P:y P:x P:y P:x P:x P:z P:y P:x P:y S P:x P:x P:y P:z P:y P:z S S P:x P:z S D:x2-y2 D:xz D:xz P:x P:y S -6.984 -5.256 -7.005 -5.256 -5.256 -5.256 11.731 -5.256 -5.256 -6.984 -6.984 -5.256 -5.256 -5.256 3.656 -5.256 -13.850 -7.106 4.785 4.785 -6.984 4.785 -6.984 -6.615 -13.850 -5.256 -5.256 10.220 -7.005 -7.005 11.731 4.785 4.785 2.508 1.33 0.67 1.00 0.67 0.67 0.67 0.00 0.67 0.67 1.33 1.33 0.67 0.67 0.67 0.00 0.67 2.00 1.00 0.00 0.00 1.33 0.00 1.33 1.00 2.00 0.67 0.67 0.00 1.00 1.00 0.00 0.00 0.00 0.00 5 18 1 19 18 19 5 15 17 3 3 15 19 23 5 14 23 8 18 23 5 19 3 32 25 23 25 25 1 1 3 17 25 39 S C Mn C C C S C C S S C C C S C C N C C S C S H C C C C Mn Mn S C C H -0.552 0.00 123 A 26.60 7.90 7.25 5.50 4.42 3.93 3.74 3.66 -3.38 2.80 2.74 2.68 -2.57 -2.41 2.29 2.15 2.03 2.02 1.79 1.77 1.70 1.62 -1.59 1.57 1.55 1.41 1.36 -1.24 1.24 1.23 2 1 1 1 2 1 1 3 2 2 2 1 3 2 1 1 1 1 1 1 2 1 2 1 2 2 1 3 1 1 P:x P:x P:x D:xy P:z P:y P:y P:x P:y S S P:x S P:y S P:y P:y P:x P:y P:y P:x P:y P:x P:x S P:z S S D:xz D:xy -6.984 -5.256 -5.256 11.731 -6.984 -5.256 -5.256 3.656 4.785 -13.850 -13.850 -5.256 10.220 4.785 -6.615 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -7.106 4.785 -5.256 2.508 -6.984 -6.615 10.220 11.731 -7.005 1.33 0.67 0.67 0.00 1.33 0.67 0.67 0.00 0.00 2.00 2.00 0.67 0.00 0.00 1.00 0.67 0.67 0.67 0.67 0.67 1.33 1.00 0.00 0.67 0.00 1.33 1.00 0.00 0.00 1.00 5 18 19 5 5 23 18 5 23 25 23 23 25 25 30 19 25 15 14 15 3 13 19 25 39 3 38 23 5 1 S C C S S C C S C C C C C C H C C C C C S N C C H S H C S Mn -0.456 0.00 124 A 38.37 5.61 4.61 4.50 4.35 4.33 3.96 3.66 3.49 -3.39 -2.93 2.91 2.87 2.84 2.45 2.37 2.24 -2.24 2.11 1.93 -1.78 -1.66 1.40 -1.29 -1.28 -1.27 1.07 1.07 1.04 2 3 1 1 1 2 1 2 2 3 2 2 1 1 1 2 1 2 2 1 3 2 1 2 4 3 2 1 2 P:z P:z P:y P:x P:z S D:yz P:y P:x S P:y S D:z2 D:xz S S D:xz P:x S D:yz S P:y S P:x P:z S S P:z S -6.984 3.656 -5.256 -5.256 -5.256 -13.850 11.731 -6.984 -6.984 10.220 4.785 -13.850 11.731 11.731 -6.615 2.508 -7.005 4.785 2.508 -7.005 10.220 4.785 -6.615 4.785 32.765 10.220 2.508 -5.256 2.508 1.33 0.00 0.67 0.67 0.67 2.00 0.00 1.33 1.33 0.00 0.00 2.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 3 3 17 19 19 19 3 3 5 19 17 17 3 3 33 31 1 19 34 1 17 19 31 17 3 16 39 17 26 S S C C C C S S S C C C S S H H Mn C H Mn C C H C S C H C H -0.129 0.00 125 A 10.86 8.98 8.27 6.74 5.97 5.48 4.05 3.94 -3.32 3.30 3.18 3.00 2.88 2.81 2.64 2.41 2.29 2.17 2.12 2.09 -2.06 2.05 1.95 1.84 -1.78 1.47 1.43 1.35 1.31 -1.28 1.27 1.23 1.22 1.19 -1.18 -1.02 2 1 2 1 2 2 2 1 2 2 1 1 2 1 2 1 1 2 1 1 4 2 1 1 4 2 1 2 1 2 1 1 1 2 4 4 S S S S S S S S P:x S P:z S S P:z S D:xz S S P:z P:z S S P:z S S P:z P:x S P:z P:x S P:z S S S S 2.508 -6.615 2.508 -6.615 2.508 2.508 2.508 -6.615 4.785 2.508 -7.106 -6.615 2.508 -5.256 2.508 -7.005 -6.615 2.508 -7.106 -5.256 5.334 2.508 -5.256 -6.615 5.334 -6.984 -5.256 2.508 -7.106 7.935 -6.615 -5.256 -6.615 2.508 5.334 5.334 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.67 0.00 1.00 1.00 0.00 1.00 0.67 0.00 0.00 0.67 1.00 0.00 1.33 0.67 0.00 1.00 0.00 1.00 0.67 1.00 0.00 0.00 0.00 29 29 28 28 37 26 30 26 20 39 11 37 27 20 38 1 30 35 13 24 4 36 23 27 5 4 20 33 10 10 39 25 38 34 3 2 H H H H H H H H C H N H H C H Mn H H N C S H C H S S C H N N H C H H S S -0.047 0.00 126 A 10.54 7.25 7.24 6.40 4.84 4.81 4.15 4.01 4.01 3.87 3.64 3.14 3.11 3.05 -3.02 2.98 2.78 2.65 2.35 2.31 -2.29 2.20 2.14 -2.04 1.63 1.57 1.50 1.47 1.43 1.42 -1.25 1.16 1.08 1.05 1.02 1 2 2 1 2 2 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 1 2 4 2 1 1 1 1 1 4 2 1 1 1 P:z S S P:z S S P:z S P:x P:z P:z S P:z S P:x D:yz S P:z P:x S P:x S S S S S S S P:x P:z S P:z S P:x P:x -5.256 2.508 2.508 -7.106 2.508 2.508 -5.256 -6.615 -5.256 -7.106 -5.256 -6.615 -6.984 2.508 4.785 -7.005 -6.615 -7.106 -7.106 2.508 4.785 -6.615 2.508 5.334 2.508 -6.615 -6.615 -6.615 -5.256 -5.256 5.334 -6.984 -6.615 -5.256 -5.256 0.67 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.67 1.00 0.67 1.00 1.33 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 0.67 0.00 1.33 1.00 0.67 0.67 20 30 39 11 26 38 23 39 20 13 24 26 4 34 20 1 30 10 11 32 25 38 27 3 31 29 28 27 23 21 5 3 34 18 25 C H H N H H C H C N C H S H C Mn H N N H C H H S H H H H C C S S H C C 0.054 0.00 127 A 15.65 11.51 8.92 7.56 7.53 6.50 5.60 4.67 4.29 3.81 -3.73 3.39 2.91 2.75 2.65 -2.30 2.28 2.24 2.08 -1.71 1.63 -1.56 -1.56 1.47 -1.41 1.39 1.38 -1.37 1.37 1.36 1.30 -1.27 1.26 1.19 1.16 1.13 1.11 1.03 2 2 1 1 2 2 1 2 1 2 2 1 1 1 2 2 1 2 2 4 1 2 2 1 2 1 1 2 1 1 2 2 2 2 1 2 1 1 S S S S S S S S P:z S P:z S S S S P:x P:z S S S P:x P:z P:x P:z P:z S P:x P:z P:z S S P:z S S S P:x S D:xz 2.508 2.508 -6.615 -6.615 2.508 2.508 -6.615 2.508 -5.256 2.508 4.785 -6.615 -6.615 -6.615 2.508 7.935 -7.106 2.508 2.508 5.334 -5.256 4.785 4.785 -5.256 7.935 -6.615 -7.106 4.785 -7.106 -6.615 2.508 4.785 2.508 2.508 -6.615 -6.984 -6.615 -7.005 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.33 1.00 1.00 29 28 29 28 26 35 26 33 20 27 20 27 35 33 30 10 11 36 38 4 23 21 23 23 6 30 10 14 13 38 34 17 32 37 36 4 34 1 H H H H H H H H C H C H H H H N N H H S C C C C N H N C N H H C H H H S H Mn 0.222 0.00 128 A 15.41 10.52 8.48 7.06 6.44 6.19 5.33 4.91 -4.17 3.57 3.41 3.40 3.08 3.01 2.97 2.84 2.60 -2.41 2.38 2.14 1.89 -1.88 1.79 1.35 1.29 1.14 -1.06 -1.03 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 4 P:y S S P:x P:y P:x P:x S P:z P:y P:x P:x P:y P:y P:y P:y S P:y P:x S P:x P:x P:x D:x2-y2 S P:y P:z S -5.256 2.508 -6.615 -5.256 -7.106 -7.106 -5.256 2.508 4.785 -6.984 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -6.615 4.785 -6.984 2.508 -7.106 7.935 -5.256 -7.005 -6.615 -5.256 7.935 5.334 0.67 0.00 1.00 0.67 1.00 1.00 0.67 0.00 0.00 1.33 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.00 1.33 0.00 1.00 0.00 0.67 1.00 1.00 0.67 0.00 0.00 14 26 26 18 7 9 17 27 14 2 7 14 9 6 18 17 27 14 2 32 6 9 19 1 32 19 6 2 C H H C N N C H C S N C N N C C H C S H N N C Mn H C N S 0.253 0.00 129 A 10.76 10.72 10.42 10.36 9.58 8.83 6.38 6.20 5.94 -5.43 4.88 -4.07 -3.78 3.76 2.83 -2.47 2.32 2.29 -2.26 -1.92 -1.89 1.87 -1.78 -1.78 1.78 1.63 1.61 1.60 1.49 1.39 1.38 1.31 -1.23 1.07 1.02 -1.01 1.01 2 1 2 1 2 2 1 1 2 4 2 2 2 1 1 2 1 1 2 1 2 2 2 2 2 1 2 1 1 5 1 1 3 2 1 2 2 S S S S S S S S S S S P:z P:z S P:y P:x S P:y P:y P:z P:x S P:x P:z S S S P:z P:x S D:yz S P:z P:z P:y P:y S 2.508 -6.615 2.508 -6.615 2.508 2.508 -6.615 -6.615 2.508 5.334 2.508 4.785 7.935 -6.615 -5.256 4.785 -6.615 -7.106 4.785 -5.256 4.785 2.508 4.785 4.785 2.508 -6.615 2.508 -5.256 -5.256 1.214 -7.005 -6.615 3.656 -6.984 -5.256 4.785 -18.727 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 0.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 0.67 0.00 1.00 1.00 0.00 1.33 0.67 0.00 2.00 27 27 34 26 30 26 30 34 31 3 39 14 6 39 14 16 31 7 14 14 15 38 25 19 28 28 29 20 14 1 1 38 2 4 17 19 6 H H H H H H H H H S H C N H C C H N C C C H C C H H H C C Mn Mn H S S C C N 0.349 0.00 130 A 20.12 17.51 11.90 -10.65 9.69 8.42 7.70 7.38 -6.72 -5.80 4.93 4.01 3.97 3.96 3.56 3.22 3.06 2.91 2.66 -2.58 -2.38 2.35 2.14 -1.72 1.64 1.61 1.58 -1.52 1.49 -1.39 -1.37 1.23 -1.10 1.10 1.03 1.01 2 2 1 4 2 1 2 1 2 2 1 2 2 3 2 1 2 2 1 2 4 2 1 2 2 1 1 1 1 2 2 1 2 1 1 3 S S S S S S S S P:y P:y S S S P:y S S P:y S S P:x S S P:y P:x S P:z P:x P:y P:x P:x P:y S P:x S S S 2.508 2.508 -6.615 5.334 2.508 -6.615 2.508 -6.615 4.785 4.785 -6.615 2.508 2.508 3.656 2.508 -6.615 4.785 2.508 -6.615 4.785 5.334 2.508 -5.256 7.935 2.508 -5.256 -5.256 -5.256 -5.256 4.785 4.785 -6.615 4.785 -6.615 -6.615 -17.248 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 1.00 0.00 1.00 1.00 2.00 36 37 37 5 39 36 28 28 21 22 39 30 35 5 31 30 23 34 29 20 3 29 23 10 32 25 17 21 25 15 24 34 25 31 35 5 H H H S H H H H C C H H H S H H C H H C S H C N H C C C C C C H C H H S 0.541 0.00 131 A 32.21 23.65 14.66 12.00 -11.42 9.45 -6.22 6.19 4.21 3.57 -3.14 2.51 2.50 -2.27 -2.14 -1.94 -1.88 -1.80 -1.71 1.70 -1.61 1.46 1.42 1.40 1.39 -1.36 1.35 1.31 1.25 -1.10 1.02 2 1 2 1 2 2 2 1 1 2 3 1 2 3 3 2 2 2 3 1 4 2 1 5 2 3 1 1 1 3 4 S S S S P:z S P:x S S S P:z S S S S P:x P:z P:y P:x S S S S S S P:x P:z P:z P:z S S 2.508 -6.615 2.508 -6.615 4.785 2.508 4.785 -6.615 -6.615 2.508 3.656 -6.615 2.508 10.220 10.220 4.785 4.785 4.785 3.656 -6.615 5.334 2.508 -6.615 1.214 2.508 3.656 -5.256 -5.256 -5.256 41.177 -5.116 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.67 0.67 0.00 2.00 34 34 39 39 19 33 25 33 29 29 3 30 30 18 19 20 17 19 5 37 3 28 28 1 38 4 23 19 21 34 1 H H H H C H C H H H S H H C C C C C S H S H H Mn H S C C C H Mn 0.655 0.00 132 A 21.07 20.81 -9.04 8.68 6.04 5.29 4.23 3.97 -3.81 3.66 3.64 3.30 3.29 -3.26 3.25 3.06 2.96 -2.93 -2.57 2.55 -2.52 2.51 2.30 2.21 2.20 2.05 -1.90 -1.72 1.68 1.65 1.61 1.61 1.60 1.52 1.50 -1.46 1.42 1.32 -1.28 1.19 -1.14 1.12 1.11 1.08 1.03 2 1 2 2 1 2 2 1 3 2 2 2 1 2 1 1 2 2 3 1 4 2 2 2 1 1 3 2 3 1 1 2 1 1 2 2 3 1 2 2 2 1 1 1 2 S S P:x S S S S P:x P:x S S S S P:z S S S P:x P:z S S S S P:y P:y S S P:z P:y S S S P:y S P:x P:z S P:x P:y P:y P:y P:x P:x P:y P:y 2.508 -6.615 4.785 2.508 -6.615 2.508 2.508 -5.256 3.656 2.508 2.508 2.508 -6.615 4.785 -6.615 -6.615 2.508 4.785 3.656 -6.615 5.334 2.508 2.508 -6.984 -5.256 -6.615 10.220 4.785 3.656 -6.615 -6.615 2.508 -5.256 -6.615 -6.984 4.785 -17.248 -5.256 4.785 -6.984 4.785 -7.106 -7.106 -7.106 4.785 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.67 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 1.00 1.33 0.00 2.00 0.67 0.00 1.33 0.00 1.00 1.00 1.00 0.00 39 39 25 31 34 32 34 17 5 37 36 35 28 17 30 31 33 23 3 37 3 28 30 3 23 32 25 19 3 33 36 38 19 35 5 25 3 15 16 5 21 8 9 8 17 H H C H H H H C S H H H H C H H H C S H S H H S C H C C S H H H C H S C S C C S C N N N C 0.720 0.00 133 A 12.77 7.05 6.82 6.67 4.49 4.31 4.27 3.86 -3.58 3.38 2.85 2.82 2.65 2.64 2.51 2.49 2.34 2.31 2.17 2.13 2.09 -1.87 1.67 1.67 1.67 1.50 1.50 -1.44 -1.41 -1.37 -1.35 1.33 1.27 1.26 1.22 1.21 1.20 1.17 1.10 -1.10 -1.08 1.07 -1.06 -1.01 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 2 1 1 2 1 1 2 2 2 2 2 1 1 1 1 2 1 2 2 2 1 2 3 P:z P:z P:z P:z S P:z S P:x P:z P:z S S P:x P:z S P:x S P:y P:x S S S S P:y S S P:x P:z P:z P:z P:z S P:x P:z P:y P:y S P:x S P:x P:z P:x P:z P:z -5.256 -5.256 -7.106 -7.106 -6.615 -7.106 -6.615 -5.256 4.785 -5.256 -6.615 -6.615 -7.106 -6.984 2.508 -5.256 2.508 -5.256 -5.256 2.508 -6.615 2.508 -6.615 -5.256 2.508 -6.615 -7.106 4.785 4.785 7.935 7.935 2.508 -5.256 -5.256 -7.106 -5.256 2.508 -7.106 2.508 4.785 4.785 -7.106 7.935 3.656 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.00 0.67 1.00 1.00 1.00 1.33 0.00 0.67 0.00 0.67 0.67 0.00 1.00 0.00 1.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 1.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 21 23 12 11 37 13 36 23 21 20 27 28 12 4 34 20 27 15 21 30 34 37 38 17 28 31 11 23 19 12 13 31 17 24 12 20 38 8 33 23 15 13 11 3 C C N N H N H C C C H H N S H C H C C H H H H C H H N C C N N H C C N C H N H C C N N S 0.873 0.00 134 A 14.30 12.02 11.82 -7.17 4.11 3.93 3.51 3.38 3.16 3.08 -2.52 2.41 2.33 2.25 2.17 -2.04 1.99 1.98 1.76 -1.73 1.72 -1.70 1.57 1.44 1.43 1.43 -1.34 1.31 1.30 1.29 1.29 1.18 1.13 1.09 1.06 1.05 1.05 1.04 1.01 1.01 1 2 1 2 2 1 2 1 2 2 3 1 2 2 3 2 1 2 1 2 3 4 2 1 3 3 2 1 1 3 2 1 1 5 1 1 1 2 3 1 S P:y S P:y S S S S S P:z S S P:x P:x P:x P:y P:y S P:y P:x S S S P:x P:z P:y P:x D:yz D:x2-y2 P:y P:y S D:x2-y2 S D:xy P:z P:z P:z P:z P:y -6.615 -6.984 -6.615 7.935 2.508 -6.615 -13.850 -6.615 2.508 -6.984 10.220 -6.615 -6.984 -6.984 3.656 4.785 -7.106 2.508 -5.256 4.785 -17.248 5.334 2.508 -5.256 -0.794 3.656 7.935 11.731 -7.005 3.656 -6.984 -6.615 11.731 1.214 11.731 -5.256 -7.106 -6.984 3.656 -5.256 1.00 1.33 1.00 0.00 0.00 1.00 2.00 1.00 0.00 1.33 0.00 1.00 1.33 1.33 0.00 0.00 1.00 0.00 0.67 0.00 2.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 1.33 1.00 0.00 0.00 0.00 0.67 1.00 1.33 0.00 0.67 29 4 28 10 29 36 20 27 36 4 20 26 4 2 4 20 10 28 20 22 4 5 27 17 1 5 6 4 1 4 5 33 4 1 4 20 12 2 4 15 H S H N H H C H H S C H S S S C N H C C S S H C Mn S N S Mn S S H S Mn S C N S S C 0.898 0.00 135 A 9.24 7.81 6.56 6.29 6.21 5.44 4.72 4.68 4.56 4.19 3.48 3.34 3.21 3.06 2.78 2.65 2.48 -2.42 2.42 -2.38 2.19 -2.14 2.13 2.05 1.97 -1.75 1.73 -1.54 1.53 1.52 1.45 -1.45 1.42 1.41 -1.37 1.34 -1.29 -1.22 1.21 -1.06 1.03 1.01 1.00 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 3 2 1 3 1 1 2 2 2 1 4 1 2 2 3 2 1 1 2 S P:y P:y S P:y P:y P:x P:x P:y P:x P:z P:x S P:x P:y P:z P:z P:y P:x S S P:y S S P:x P:y P:x P:z S P:x S P:x P:y P:z S P:z P:x P:y P:y P:x P:z P:y P:x -6.615 -5.256 -5.256 2.508 -7.106 -5.256 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 2.508 -7.106 -7.106 -5.256 -7.106 4.785 -7.106 2.508 -6.615 4.785 -6.615 -6.615 3.656 4.785 -5.256 3.656 -6.615 -5.256 2.508 4.785 -6.984 -7.106 5.334 -7.106 4.785 7.935 3.656 7.935 -5.256 -5.256 -6.984 1.00 0.67 0.67 0.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 0.67 0.00 0.00 1.33 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 1.33 31 15 17 31 7 14 8 15 8 17 21 18 33 9 9 23 12 16 7 30 33 15 39 36 3 17 14 3 30 23 39 18 2 11 3 13 17 7 3 8 20 16 3 H C C H N C N C N C C C H N N C N C N H H C H H S C C S H C H C S N S N C N S N C C S 1.001 0.00 136 A 22.89 13.33 9.43 -6.97 5.52 5.13 4.26 -3.92 -3.68 2.99 2.69 2.30 2.28 2.28 -2.10 2.01 1.91 1.85 1.77 1.75 1.61 1.59 -1.57 1.57 -1.50 1.49 1.49 1.49 1.38 -1.38 1.35 1.33 1.32 1.30 -1.19 1.17 1.12 1.05 1.05 1 1 2 2 1 2 2 2 4 1 3 3 2 2 2 3 2 2 1 1 2 2 2 1 2 2 1 1 2 3 4 2 1 1 2 1 2 2 1 S S S P:x S P:x P:z P:y S S P:y P:z S S P:y S P:y S S P:y P:y S P:y P:x P:x S P:x S S S S S P:z S P:z D:xz P:x S P:y -6.615 -6.615 2.508 7.935 -6.615 -6.984 -6.984 7.935 5.334 -6.615 3.656 3.656 2.508 2.508 7.935 -17.248 -6.984 2.508 -6.615 -7.106 -6.984 2.508 4.785 -5.256 4.785 2.508 -7.106 -6.615 -13.850 10.220 -5.116 -13.850 -5.256 -6.615 4.785 11.731 -6.984 2.508 -5.256 1.00 1.00 0.00 0.00 1.00 1.33 1.33 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.33 0.00 1.00 1.00 1.33 0.00 0.00 0.67 0.00 0.00 1.00 1.00 2.00 0.00 2.00 2.00 0.67 1.00 0.00 0.00 1.33 0.00 0.67 27 26 27 6 28 2 2 6 3 31 3 2 28 31 10 3 3 32 29 6 2 39 16 14 14 35 6 39 17 14 1 14 19 32 16 2 3 26 17 H H H N H S S N S H S S H H N S S H H N S H C C C H N H C C Mn C C H C S S H C 1.229 0.00 137 A 19.22 13.21 9.48 6.25 5.83 4.05 3.91 3.73 3.64 -3.42 -3.30 3.25 3.23 3.11 2.70 -2.56 -2.48 2.40 2.37 2.32 2.30 -2.24 2.16 2.12 2.09 -2.08 2.00 1.93 -1.89 1.68 1.67 -1.63 -1.63 -1.56 1.52 1.51 -1.38 -1.30 1.27 1.21 1.20 -1.11 1.11 1.00 1.00 5 4 1 2 1 1 3 2 2 2 4 2 1 2 1 2 4 2 2 2 3 2 3 1 2 2 2 1 2 1 1 2 2 3 1 2 2 2 3 2 3 3 1 1 1 S S S S S S P:y S P:y P:y S S S P:y S P:y S S P:x S S P:z P:y S P:y P:x S P:y P:x S P:y P:z P:x S S S P:y P:x S P:x S S S P:y P:x 1.214 -5.116 -6.615 2.508 -6.615 -6.615 3.656 2.508 -6.984 4.785 5.334 2.508 -6.615 -6.984 -6.615 4.785 5.334 -13.850 -6.984 -13.850 -17.248 4.785 3.656 -6.615 4.785 4.785 2.508 -5.256 4.785 -6.615 -5.256 4.785 4.785 10.220 -6.615 -13.850 4.785 4.785 -17.248 -6.984 -17.248 10.220 -6.615 -5.256 -5.256 0.00 2.00 1.00 0.00 1.00 1.00 0.00 0.00 1.33 0.00 0.00 0.00 1.00 1.33 1.00 0.00 0.00 2.00 1.33 2.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.67 0.00 0.00 0.00 1.00 2.00 0.00 0.00 2.00 1.33 2.00 0.00 1.00 0.67 0.67 1 1 34 30 30 38 5 34 3 16 3 33 33 5 39 18 2 14 2 17 3 19 3 27 22 18 36 23 17 36 17 22 16 23 31 19 19 24 5 3 2 25 29 19 14 Mn Mn H H H H S H S C S H H S H C S C S C S C S H C C H C C H C C C C H C C C S S S C H C C 1.309 0.00 138 A 23.09 12.12 10.20 9.11 7.35 6.43 -6.25 6.06 -5.93 5.77 5.43 5.23 5.06 4.99 -4.97 4.77 -4.77 4.41 4.30 -3.67 -3.33 -3.13 2.49 2.41 -2.36 1.99 1.74 1.69 -1.66 -1.61 -1.60 1.54 1.53 1.39 -1.31 -1.25 1.20 -1.16 1.09 1.07 -1.01 5 4 1 3 2 2 2 1 2 1 1 2 2 1 2 2 2 1 1 4 2 2 3 1 2 3 2 2 2 2 4 2 1 1 3 1 2 2 3 1 4 S S S P:y S S P:y S P:x S S S S S P:z S P:y P:z S S P:y P:y P:x S P:y S P:y S P:x P:y S S S S S P:y S P:x P:y P:x S 1.214 -5.116 -6.615 3.656 2.508 2.508 4.785 -6.615 4.785 -6.615 -6.615 2.508 2.508 -6.615 4.785 2.508 4.785 -5.256 -6.615 5.334 4.785 4.785 3.656 -6.615 4.785 -17.248 -6.984 2.508 7.935 7.935 5.334 2.508 -6.615 -6.615 10.220 -5.256 2.508 4.785 3.656 -5.256 5.334 0.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 1.33 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 1 1 39 3 38 34 24 26 25 34 38 39 33 29 19 30 16 19 30 3 19 18 3 31 25 3 3 29 6 10 4 27 27 33 17 19 28 18 5 17 2 Mn Mn H S H H C H C H H H H H C H C C H S C C S H C S S H N N S H H H C C H C S C S 1.359 0.00 139 A 10.59 -7.59 7.44 7.35 7.24 -7.10 6.03 5.08 -4.38 4.17 3.72 3.47 3.46 3.16 3.13 3.06 -2.89 2.50 -2.42 2.42 2.36 2.33 2.31 2.18 2.09 1.99 1.93 1.91 1.87 1.64 -1.58 1.50 1.48 1.41 1.39 1.33 1.32 1.31 1.30 1.30 1.23 -1.23 1.16 1.15 1.12 1.11 1.09 1.08 1.07 1.04 1.02 2 4 1 3 2 2 3 2 4 2 2 1 4 1 3 2 2 1 3 1 1 1 3 1 1 2 5 3 1 2 2 2 1 3 2 2 2 1 2 2 3 2 2 2 1 1 2 1 2 1 1 S S S P:y P:y P:x P:y S S S P:y S S S S S P:z S S P:z S P:z S P:x S S S P:x P:y S S S P:y P:z P:x P:z S P:x P:z S P:z P:z S P:y S P:y P:x P:z S P:z S 2.508 5.334 -6.615 3.656 -6.984 4.785 3.656 2.508 5.334 -13.850 -6.984 -6.615 -5.116 -6.615 -17.248 2.508 4.785 -6.615 10.220 -5.256 -6.615 -5.256 -17.248 -5.256 -6.615 2.508 1.214 3.656 -5.256 -13.850 2.508 2.508 -5.256 3.656 4.785 -6.984 2.508 -5.256 4.785 2.508 3.656 4.785 2.508 4.785 -6.615 -5.256 -6.984 -5.256 -13.850 -7.106 -6.615 0.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 2.00 1.33 1.00 2.00 1.00 2.00 0.00 0.00 1.00 0.00 0.67 1.00 0.67 2.00 0.67 1.00 0.00 0.00 0.00 0.67 2.00 0.00 0.00 0.67 0.00 0.00 1.33 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 1.33 0.67 2.00 1.00 1.00 35 5 35 5 4 22 4 37 4 20 5 33 1 37 5 28 18 36 20 20 27 25 4 25 28 38 1 3 20 23 36 30 25 4 15 5 33 22 19 39 5 21 32 25 26 23 4 21 25 12 30 H S H S S C S H S C S H Mn H S H C H C C H C S C H H Mn S C C H H C S C S H C C H S C H C H C S C C N H 1.539 0.00 140 A 23.44 23.34 18.77 12.60 -11.61 10.36 -7.78 -6.34 -4.74 -4.34 4.02 3.47 3.26 2.78 2.43 2.31 2.26 -2.21 2.14 -2.04 1.85 1.62 1.57 -1.52 1.52 1.51 1.51 1.49 1.39 1.28 1.27 1.20 -1.16 1.13 -1.11 -1.06 1.05 2 1 2 1 2 1 2 2 2 2 2 2 2 2 1 1 3 4 2 2 3 1 1 2 3 3 1 2 2 2 2 2 3 1 1 1 3 S S S S P:z S P:z P:y P:y P:x S P:z P:z P:x P:z P:z P:z S S P:x P:x S S P:z P:x P:y P:z S S S S P:y S S P:y P:z S 2.508 -6.615 2.508 -6.615 4.785 -6.615 4.785 4.785 4.785 4.785 2.508 4.785 4.785 -6.984 -5.256 -5.256 3.656 5.334 2.508 4.785 3.656 -6.615 -6.615 4.785 3.656 3.656 -5.256 -13.850 2.508 2.508 -13.850 4.785 10.220 -6.615 -5.256 -5.256 -17.248 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.67 0.67 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 2.00 0.00 0.00 2.00 0.00 0.00 1.00 0.67 0.67 2.00 33 33 37 37 22 34 18 18 19 18 34 21 20 2 21 19 5 2 35 22 5 32 28 19 2 2 14 18 32 27 14 21 18 35 19 18 2 H H H H C H C C C C H C C S C C S S H C S H H C S S C C H H C C C H C C S 1.735 0.00 141 A 25.21 20.36 10.41 6.32 5.88 -5.82 5.29 -4.59 3.47 3.12 -3.04 2.89 -2.86 2.44 2.40 2.26 -2.24 2.01 1.92 1.76 1.63 1.56 -1.56 -1.52 -1.47 1.47 1.45 -1.40 -1.37 1.35 1.29 1.24 1.24 -1.20 -1.19 -1.16 1.14 1.08 1.04 1.03 2 1 1 2 2 2 1 2 1 2 2 2 4 1 3 2 2 1 1 2 2 3 3 2 3 1 2 2 2 2 2 2 4 2 2 2 1 2 2 1 S S S S S P:z S P:y S P:x P:x S S S P:x P:y P:y P:x S P:y S S S P:y S P:z P:z S P:x P:y P:x P:x S P:y P:z P:y P:y S P:z P:z 2.508 -6.615 -6.615 2.508 2.508 4.785 -6.615 4.785 -6.615 -6.984 4.785 -13.850 5.334 -6.615 3.656 -6.984 7.935 -5.256 -6.615 4.785 -13.850 -17.248 10.220 4.785 10.220 -5.256 -6.984 2.508 4.785 -6.984 4.785 -6.984 -5.116 4.785 4.785 7.935 -5.256 -13.850 4.785 -5.256 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 0.00 2.00 0.00 1.00 0.00 1.33 0.00 0.67 1.00 0.00 2.00 2.00 0.00 0.00 0.00 0.67 1.33 0.00 0.00 1.33 0.00 1.33 2.00 0.00 0.00 0.00 0.67 2.00 0.00 0.67 32 32 38 38 37 16 37 24 39 2 16 14 3 28 3 5 7 16 29 16 17 3 14 15 16 19 2 30 22 3 15 3 1 25 22 10 23 25 15 21 H H H H H C H C H S C C S H S S N C H C C S C C C C S H C S C S Mn C C N C C C C 1.935 0.00 142 A 8.19 7.10 6.45 5.39 -5.24 4.95 3.82 3.34 3.34 3.30 -3.29 -3.21 3.02 2.89 2.88 2.82 2.81 2.57 2.54 -2.48 2.01 2.00 -1.98 1.95 1.91 1.74 1.72 1.71 1.71 1.68 1.64 1.61 1.60 1.58 1.58 1.53 1.53 1.40 -1.37 1.35 1.28 1.15 -1.12 -1.07 1.03 1 1 3 1 2 2 2 2 1 2 4 4 3 2 1 2 3 1 2 2 2 1 4 2 1 3 2 2 1 1 2 1 1 3 1 2 2 3 4 1 1 2 3 3 2 S S P:y S P:y S S S S S S S P:x S S P:x P:y S P:y P:x S P:x S P:y P:y P:y P:y P:z P:y P:x S P:y P:z S P:z S S S S S P:z P:z S S P:y -6.615 -6.615 3.656 -6.615 7.935 2.508 2.508 2.508 -6.615 2.508 5.334 5.334 3.656 2.508 -6.615 -6.984 3.656 -6.615 -6.984 7.935 2.508 -5.256 5.334 -6.984 -5.256 3.656 4.785 4.785 -7.106 -5.256 2.508 -5.256 -5.256 -17.248 -5.256 2.508 -13.850 -17.248 5.334 -6.615 -5.256 -6.984 10.220 10.220 4.785 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.33 0.00 1.00 1.33 0.00 0.00 0.67 0.00 1.33 0.67 0.00 0.00 0.00 1.00 0.67 0.00 0.67 0.67 2.00 0.67 0.00 2.00 2.00 0.00 1.00 0.67 1.33 0.00 0.00 0.00 29 28 4 26 10 35 36 32 35 29 5 2 2 27 27 2 5 32 4 6 38 25 3 5 25 2 25 15 10 14 26 20 19 5 14 28 14 2 4 36 25 2 16 22 16 H H S H N H H H H H S S S H H S S H S N H C S S C S C C N C H C C S C H C S S H C S C C C 2.182 0.00 143 A 14.18 -12.26 12.22 10.00 9.63 7.24 4.91 3.33 3.02 2.83 2.81 2.60 2.54 2.49 2.32 2.31 2.26 -2.21 2.16 2.06 -2.02 -1.96 1.92 -1.79 -1.70 1.69 1.68 1.66 1.60 1.53 -1.48 1.47 -1.43 1.40 1.36 -1.36 1.29 1.23 1.00 2 2 1 1 2 1 2 2 1 2 2 3 2 1 3 2 2 4 1 1 4 2 1 2 2 1 1 3 1 2 2 2 2 1 2 2 3 3 1 S P:z S S S S S S S P:x P:z P:x S S P:y S S S S P:z S P:z S P:y P:y P:y P:x S P:y P:y P:x P:x P:y S P:z P:x S P:x P:x 2.508 4.785 -6.615 -6.615 2.508 -6.615 2.508 2.508 -6.615 -6.984 4.785 3.656 2.508 -6.615 3.656 -13.850 2.508 5.334 -6.615 -5.256 5.334 4.785 -6.615 4.785 4.785 -5.256 -5.256 41.177 -5.256 -6.984 4.785 4.785 4.785 -6.615 -6.984 7.935 -17.248 3.656 -5.256 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.33 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 0.00 0.67 0.67 0.00 0.67 1.33 0.00 0.00 0.00 1.00 1.33 0.00 2.00 0.00 0.67 35 22 37 35 37 33 36 31 36 2 21 2 27 31 5 14 33 2 27 21 5 18 26 22 16 25 14 37 22 5 22 15 18 38 2 6 2 5 15 H C H H H H H H H S C S H H S C H S H C S C H C C C C H C S C C C H S N S S C 2.276 0.00 144 A 10.54 8.20 6.80 6.75 5.95 5.71 4.85 4.25 3.78 -3.53 3.35 3.25 3.19 3.00 2.94 2.88 -2.70 2.60 2.56 2.39 2.37 -2.27 2.27 2.27 2.07 -1.95 1.95 1.86 1.83 1.80 -1.68 1.68 1.67 -1.66 1.54 1.52 -1.48 1.44 -1.42 -1.41 1.41 1.38 -1.35 1.34 -1.31 -1.29 1.19 1.15 -1.09 -1.09 1.09 -1.08 -1.08 -1.06 -1.05 -1.04 -1.00 5 1 2 4 1 2 2 2 2 2 2 3 2 1 3 1 2 1 2 3 2 3 2 2 1 2 1 1 2 2 2 1 1 3 1 2 2 2 2 1 2 2 3 1 4 3 1 2 3 3 2 2 2 3 4 4 3 S S P:x S S P:y S S P:y P:z S P:x P:x S P:y P:z P:x P:z P:z P:y P:x S S S P:x S S S S P:z P:z S P:y S S P:z P:z P:y S P:z S P:z S S S S P:x S P:x S P:x P:y P:x S S S P:z 1.214 -6.615 4.785 -5.116 -6.615 -6.984 2.508 2.508 4.785 4.785 2.508 3.656 4.785 -6.615 3.656 -5.256 4.785 -5.256 4.785 3.656 -6.984 10.220 -13.850 2.508 -5.256 -13.850 -6.615 -6.615 -13.850 -6.984 4.785 -6.615 -5.256 10.220 -6.615 -6.984 4.785 4.785 2.508 -5.256 2.508 4.785 10.220 -6.615 5.334 14.174 -5.256 2.508 -0.794 10.220 4.785 4.785 4.785 10.220 5.334 5.334 3.656 0.00 1.00 0.00 2.00 1.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.67 0.00 0.00 1.33 0.00 2.00 0.00 0.67 2.00 1.00 1.00 2.00 1.33 0.00 1.00 0.67 0.00 1.00 1.33 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 33 21 1 32 4 38 33 22 18 32 2 23 31 5 16 18 19 19 4 2 23 20 30 20 23 29 30 18 2 14 27 20 14 39 4 16 18 39 18 28 24 20 34 3 13 21 37 1 18 19 25 22 15 4 5 4 Mn H C Mn H S H H C C H S C H S C C C C S S C C H C C H H C S C H C C H S C C H C H C C H S N C H Mn C C C C C S S S 2.327 0.00 145 A 29.91 24.00 -12.12 -8.35 6.39 5.75 4.85 3.72 3.36 3.07 2.99 2.76 2.65 2.57 2.39 2.38 2.15 1.89 1.83 1.79 1.75 1.69 -1.64 -1.56 1.53 -1.43 -1.31 1.24 1.15 -1.02 1.02 1 1 2 2 1 1 1 2 1 2 1 2 2 1 2 2 3 2 1 5 1 1 2 2 3 2 4 2 2 3 1 S S P:x P:y P:y P:y P:x S S P:y P:y P:x P:y P:y S P:x S P:z P:z S D:xz P:x P:z P:z P:y P:z S P:y S P:x S -6.615 -6.615 4.785 4.785 -5.256 -5.256 -5.256 2.508 -6.615 -6.984 -5.256 4.785 4.785 -5.256 2.508 4.785 -17.248 -6.984 -5.256 1.214 11.731 -5.256 4.785 4.785 3.656 4.785 5.334 4.785 -18.727 3.656 -6.615 1.00 1.00 0.00 0.00 0.67 0.67 0.67 0.00 1.00 1.33 0.67 0.00 0.00 0.67 0.00 0.00 2.00 1.33 0.67 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 35 36 22 22 22 25 22 36 29 5 21 21 25 23 39 23 5 5 22 1 5 25 25 23 5 22 5 21 12 5 38 H H C C C C C H H S C C C C H C S S C Mn S C C C S C S C N S H 2.491 0.00 146 A 24.35 19.38 -10.41 7.35 7.27 -5.23 4.44 -3.26 2.70 2.63 2.63 2.36 2.26 2.14 2.06 2.04 1.92 1.86 1.85 -1.84 1.78 1.71 1.71 1.61 1.52 -1.51 -1.50 1.41 1.32 1.31 1.30 1.27 1.23 -1.23 1.21 -1.21 -1.14 -1.14 -1.12 1.07 1 1 2 2 1 2 1 2 2 1 1 1 2 3 2 1 2 2 3 3 1 1 1 2 2 2 4 2 1 2 1 1 2 2 2 2 3 2 4 1 S S P:z S P:z P:y S P:x P:x P:y P:x P:z P:y P:x P:y P:y S P:z S P:z D:z2 S S P:z P:x S S P:z S S P:x S P:y P:x S P:z S S S P:x -6.615 -6.615 4.785 2.508 -5.256 4.785 -6.615 4.785 4.785 -5.256 -5.256 -5.256 4.785 3.656 4.785 -5.256 -13.850 4.785 -17.248 3.656 11.731 -6.615 -6.615 -6.984 -6.984 2.508 5.334 4.785 -6.615 -13.850 -5.256 -6.615 -6.984 7.935 2.508 4.785 10.220 2.508 5.334 -5.256 1.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.67 0.67 0.67 0.00 0.00 0.00 0.67 2.00 0.00 2.00 0.00 0.00 1.00 1.00 1.33 1.33 0.00 0.00 0.00 1.00 2.00 0.67 1.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.67 32 31 16 31 16 16 26 16 21 17 19 19 19 2 22 19 15 15 3 3 3 36 27 3 3 32 5 17 33 14 22 35 3 6 34 19 15 33 3 16 H H C H C C H C C C C C C S C C C C S S S H H S S H S C H C C H S N H C C H S C