AMS Single point Mn monomer2 2022.102 r103598 2022-04-22 2022-10-13T15:51:54.000 SINGLE POINT DFT 5. 1. 2 TZP TZP TZP TZP TZP 452.960471 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;1;6;7;8;9;10;11;12;13;2;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nMnS0S0S0S0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9702,3.437,.724;-2.8893,3.6715,-.877;1.6706,6.6577,2.8047;-2.215,2.5684,2.7374;2.0453,1.119,-1.955;-4.6086,5.6424,-.83;-2.7679,6.1126,.3971;-1.5768,5.6208,.8609;.7447,4.5792,1.6844;-.9899,1.2818,4.6999;.2018,1.2499,2.7796;.2163,1.654,1.4728;.3759,2.7437,-.9553;-3.4127,5.2394,-.3727;-.8208,6.4379,1.5525;-1.1386,7.8466,1.891;.4384,5.8276,1.9545;2.0034,4.264,2.1547;2.6444,5.2417,2.7991;-.89,1.6588,3.4078;1.1328,1.1388,.7095;2.1188,.0932,1.0952;1.1273,1.7129,-.6363;.5163,3.0859,-2.2751;1.372,2.3194,-2.9716;-4.9551,6.5642,-.5776;-5.1476,5.0341,-1.4331;-.1558,.9281,5.2026;-1.7263,1.725,5.2381;-1.5775,8.3481,1.0182;-.2513,8.4025,2.2159;-1.8902,7.8858,2.6944;2.3793,3.2601,1.9779;3.6315,5.2377,3.2505;3.0327,.5351,1.523;2.4162,-.5155,.231;1.682,-.5582,1.8618;-.0722,3.9142,-2.662;1.6538,2.3944,-4.0173; 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 -0.97022500000000 3.43694900000000 0.72402600000000 S -2.88924500000000 3.67150800000000 -0.87700100000000 S 1.67062900000000 6.65762700000000 2.80464500000000 S -2.21503300000000 2.56839800000000 2.73743300000000 S 2.04532300000000 1.11894700000000 -1.95498400000000 N -4.60854200000000 5.64240500000000 -0.82996900000000 N -2.76793100000000 6.11257900000000 0.39708300000000 N -1.57676700000000 5.62072900000000 0.86088900000000 N 0.74468800000000 4.57912800000000 1.68434900000000 N -0.98993500000000 1.28177700000000 4.69990300000000 N 0.20180700000000 1.24986200000000 2.77958300000000 N 0.21627700000000 1.65397200000000 1.47278800000000 N 0.37587800000000 2.74363900000000 -0.95527800000000 C -3.41267700000000 5.23933400000000 -0.37267200000000 C -0.82081100000000 6.43785400000000 1.55253000000000 C -1.13861200000000 7.84652300000000 1.89102800000000 C 0.43840600000000 5.82752400000000 1.95449600000000 C 2.00334000000000 4.26399600000000 2.15466500000000 C 2.64442000000000 5.24165500000000 2.79911100000000 C -0.88997000000000 1.65877900000000 3.40775500000000 C 1.13280800000000 1.13879800000000 0.70954200000000 C 2.11874800000000 0.09319900000000 1.09523400000000 C 1.12731700000000 1.71288300000000 -0.63631000000000 C 0.51629200000000 3.08592500000000 -2.27509200000000 C 1.37194800000000 2.31942500000000 -2.97161500000000 H -4.95507860897384 6.56414089450532 -0.57761099626063 H -5.14756278480758 5.03408996874580 -1.43314251725630 H -0.15575682537112 0.92808171120300 5.20261137044031 H -1.72625821929975 1.72498776297191 5.23809813457509 H -1.57749304136936 8.34802301628766 1.01817440780222 H -0.25127374708473 8.40243673790336 2.21585408291524 H -1.89023349323875 7.88572734544871 2.69441188671784 H 2.37933679461202 3.26010629968311 1.97792797939141 H 3.63147461945974 5.23763965177801 3.25045593066995 H 3.03269285491024 0.53512338537222 1.52296696387724 H 2.41618064235738 -0.51546917530245 0.23103745765088 H 1.68201063490461 -0.55818997560753 1.86174619192559 H -0.07215235613644 3.91415856227418 -2.66198057168485 H 1.65381053473477 2.39443135377994 -4.01723920181344 end Charge 0 End Task SinglePoint Properties BondOrders Yes End Engine ADF Title Single point Mn monomer2 BondOrders PrintAll Yes PrintTolerance 0.1 End ExtendedPopan Yes basis type TZP core none end xc LibXC B97-D end relativity level scalar formalism ZORA end spinpolarization 1 unrestricted numericalquality Good EndEngine NOSYM 0 1 452.960471 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4120.57904200 7.27538800 4129.23148894 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 0.87149668 0.14044550 0.66796176 0.12413238 0.67058246 -0.02892271 -0.26249137 -0.25810455 -0.33105129 -0.03179469 -0.26416704 -0.24200122 -0.34288723 -0.10650547 0.06361468 0.21862992 -0.20141126 0.11462031 -0.23590812 -0.09711050 0.07284425 0.21793722 -0.20647799 0.11120512 -0.23420810 0.05125609 0.03052470 0.05751385 0.02442540 -0.05528535 -0.09327751 -0.05603010 -0.04766289 -0.04815818 -0.06092949 -0.08539830 -0.05233089 -0.04825688 -0.04681916 0.49616401 -0.16687213 0.24114599 -0.15588085 0.23722233 -0.14809334 -0.23865311 -0.19187520 -0.26718209 -0.57056676 -0.23004727 -0.20545703 -0.31801478 0.00999706 0.15922957 0.19036707 -0.07379308 0.25533372 -0.25714934 0.11346244 0.16605852 0.18749176 -0.06292302 0.25024298 -0.22430318 0.20249403 0.10970024 0.35498985 0.26504127 -0.00537421 -0.10868134 -0.03336327 0.02732618 0.06144475 -0.03810307 -0.09645471 -0.00593774 0.01932203 0.05169171 0.62281028 -0.02980260 0.17312889 -0.19532450 -0.23912426 2.05761120 -0.15780592 -0.09889186 -0.37833482 -0.60676445 -0.23345529 -0.23161038 -0.25048235 -1.13659718 0.18590080 0.02203509 0.04551429 0.95930934 -1.01045196 0.21439594 0.31007781 -0.21301467 0.14371429 -0.93118327 0.90352264 -0.42541639 -0.66077664 0.35927914 0.24415674 -0.02657205 0.07028913 -0.05990740 -0.11939073 0.35716269 0.01217224 0.08992796 0.04398606 0.38154292 -0.19163072 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 0.871497 0.140446 0.667962 0.124132 0.670582 -0.028923 -0.262491 -0.258105 -0.331051 -0.031795 -0.264167 -0.242001 -0.342887 -0.106505 0.063615 0.218630 -0.201411 0.114620 -0.235908 -0.097110 0.072844 0.217937 -0.206478 0.111205 -0.234208 0.051256 0.030525 0.057514 0.024425 -0.055285 -0.093278 -0.056030 -0.047663 -0.048158 -0.060929 -0.085398 -0.052331 -0.048257 -0.046819 0.496164 -0.166872 0.241146 -0.155881 0.237222 -0.148093 -0.238653 -0.191875 -0.267182 -0.570567 -0.230047 -0.205457 -0.318015 0.009997 0.159230 0.190367 -0.073793 0.255334 -0.257149 0.113462 0.166059 0.187492 -0.062923 0.250243 -0.224303 0.202494 0.109700 0.354990 0.265041 -0.005374 -0.108681 -0.033363 0.027326 0.061445 -0.038103 -0.096455 -0.005938 0.019322 0.051692 0.622810 -0.029803 0.173129 -0.195325 -0.239124 2.057611 -0.157806 -0.098892 -0.378335 -0.606764 -0.233455 -0.231610 -0.250482 -1.136597 0.185901 0.022035 0.045514 0.959309 -1.010452 0.214396 0.310078 -0.213015 0.143714 -0.931183 0.903523 -0.425416 -0.660777 0.359279 0.244157 -0.026572 0.070289 -0.059907 -0.119391 0.357163 0.012172 0.089928 0.043986 0.381543 -0.191631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Mn S S S S N N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 1.563150 -0.031499 -0.030341 -0.066884 -0.022976 -0.019080 -0.008335 -0.073002 -0.033000 -0.005814 -0.013869 -0.052462 -0.008685 -0.025576 -0.045568 -0.003167 -0.035042 0.002673 -0.011865 -0.008181 -0.013932 -0.001884 -0.040195 -0.000780 0.000231 -0.001299 -0.001056 -0.001331 -0.002304 -0.001603 -0.000793 -0.003418 -0.000158 -0.000234 -0.000935 -0.000691 -0.000316 -0.000335 0.000556 1.124621 0.026090 -0.031070 -0.011649 -0.025601 0.114408 0.002402 -0.022867 -0.009404 -0.010430 0.002001 0.007686 0.030056 -0.029274 -0.031565 -0.002482 -0.025517 0.008962 -0.031931 0.012292 -0.001610 -0.000699 -0.022191 0.006931 0.000343 -0.048687 -0.046607 0.005469 0.000625 -0.001973 -0.002152 -0.000692 0.001342 0.008314 -0.000979 -0.000852 0.001264 0.003441 0.001984 1.263822 0.070477 -0.026824 -0.004712 -0.031655 0.309970 0.024246 -0.039104 -0.043002 -0.030241 -0.014911 -0.006632 0.032795 -0.213277 -0.039477 -0.011131 -0.013551 0.067454 -0.071502 0.016651 -0.001942 -0.007724 -0.027600 0.004637 0.003195 -0.103211 -0.109613 0.005716 0.001604 -0.002247 0.007741 0.000422 -0.021024 0.025265 -0.004628 0.003131 -0.001855 -0.013211 0.001948 -227.546056 229.769519 -14.841393 -223.338763 -1.911713 -237.868406 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 0.56609363 -0.23841531 0.15647975 -0.21699960 0.15870076 0.08839659 -0.28008163 -0.19248021 -0.37342563 0.03648188 -0.28810808 -0.19840507 -0.35716920 0.26623899 0.14231140 0.49642948 0.13529473 0.40547537 0.05150863 0.27899248 0.13218748 0.49721305 0.11744561 0.39006427 0.05774750 -0.03335996 -0.03569036 -0.01793698 -0.01835598 -0.13672346 -0.19377933 -0.13639745 -0.22913887 -0.17819488 -0.14971350 -0.17567456 -0.13579283 -0.22457961 -0.16663906 1.64206041 -0.04611280 -0.03013148 -0.10482800 -0.02244348 -0.01951170 -0.00323163 -0.08831270 -0.05128323 -0.00499957 -0.01297765 -0.06842537 -0.00983495 -0.02589317 -0.05053195 0.00237430 -0.03439015 0.00571426 -0.01367100 -0.00199600 -0.01008973 -0.00002173 -0.04443272 0.00027175 0.00198824 -0.00035014 0.00087497 -0.00166802 0.00026736 -0.00237798 -0.00079444 -0.00399864 -0.00034697 0.00091236 -0.00101545 -0.00057599 -0.00040897 -0.00039836 0.00059032 1.36063186 0.46743900 0.09474927 0.476945 -5.54841913 -0.56198518 9.17859934 -0.75246857 0.08050046 6.30088771 0.75000000 1.26763420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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93.892435 95.272019 96.102154 96.259690 97.589757 98.604570 99.617956 100.901265 102.038582 102.860232 103.796956 105.573418 106.344192 106.534292 107.745941 108.050374 108.293992 108.462413 110.341400 110.676758 111.202228 111.658830 114.435335 114.878326 117.220672 117.371744 118.455871 119.264260 119.720590 120.492451 120.519664 121.853827 123.267460 123.883333 124.552299 127.227389 129.338100 132.049153 132.159577 133.598481 134.885764 137.547493 137.995598 140.020937 140.433686 142.788561 143.708261 145.430604 147.305952 148.631365 149.739933 152.454458 153.046366 154.693050 156.040140 162.252818 162.711546 167.766656 168.360612 177.091424 177.353645 192.402225 193.558226 200.291018 201.700457 208.602233 209.478105 211.570007 213.691759 218.853185 220.913479 221.467120 223.582444 232.659344 235.951384 243.025327 250.096560 250.567342 252.271691 252.861989 262.566537 263.586553 270.229619 270.435561 357.959976 358.422399 363.419696 366.461668 370.450642 371.014908 372.404668 373.041020 376.608892 376.942503 378.791766 378.824417 387.454751 388.120536 389.506504 390.510834 773.529491 1486.721179 1490.702823 1505.382564 1509.704918 1522.397423 1526.140998 1553.321591 1561.574228 1578.697492 1589.720615 1592.453585 1593.648647 1644.092784 1651.947672 1670.474375 1923.739318 1931.000699 1933.826548 1938.065313 1973.455597 1977.752925 2000.718350 2001.743239 5439.401806 5440.617101 5452.093916 5453.657876 12518.306920 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -8.74149858 -237.868406 0 0.00000006332949 0.00014272447421 0.00016045478650 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 0.5661 -0.2384 0.1565 -0.2170 0.1587 0.0884 -0.2801 -0.1925 -0.3734 0.0365 -0.2881 -0.1984 -0.3572 0.2662 0.1423 0.4964 0.1353 0.4055 0.0515 0.2790 0.1322 0.4972 0.1174 0.3901 0.0577 -0.0334 -0.0357 -0.0179 -0.0184 -0.1367 -0.1938 -0.1364 -0.2291 -0.1782 -0.1497 -0.1757 -0.1358 -0.2246 -0.1666 1.6421 -0.0461 -0.0301 -0.1048 -0.0224 -0.0195 -0.0032 -0.0883 -0.0513 -0.0050 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -20.950 1.00 56 A 19.62 15.50 9.39 9.31 4.22 4.16 3.54 3.32 3.06 2.98 2.88 2.77 2.69 2.29 2.14 2.12 1.71 1.56 2 2 2 1 1 2 2 1 2 1 2 1 2 2 1 1 1 1 S S S P:z P:z S S P:x S S S P:z S S P:x P:x S P:z -13.850 -18.727 -18.727 -7.106 -5.256 -13.850 -13.850 -7.106 -13.850 -6.615 -13.850 -5.256 -13.850 -18.727 -7.106 -5.256 -6.615 -7.106 2.00 2.00 2.00 1.00 0.67 2.00 2.00 1.00 2.00 1.00 2.00 0.67 2.00 2.00 1.00 0.67 1.00 1.00 21 11 10 12 20 23 22 12 24 29 20 23 25 12 11 20 28 13 C N N N C C C N C H C C C N N C H N -20.786 1.00 57 A 19.66 15.01 8.40 8.01 4.58 3.67 3.60 3.51 3.49 3.31 3.13 2.75 2.56 2.51 1.96 1.92 1.56 1.48 1.06 1.03 2 2 2 1 2 1 2 1 2 2 2 1 1 2 1 1 1 1 1 1 S S S P:x S P:x S P:z S S S S P:x S P:y P:z S P:x S P:y -13.850 -18.727 -18.727 -7.106 -13.850 -5.256 -13.850 -7.106 -13.850 -13.850 -13.850 -6.615 -5.256 -18.727 -7.106 -5.256 -6.615 -7.106 -6.615 -5.256 2.00 2.00 2.00 1.00 2.00 0.67 2.00 1.00 2.00 2.00 2.00 1.00 0.67 2.00 1.00 0.67 1.00 1.00 1.00 0.67 15 7 6 8 17 14 16 8 18 19 14 27 17 8 7 14 26 9 31 16 C N N N C C C N C C C H C N N C H N H C -20.417 1.00 58 A 42.98 17.09 15.24 4.31 4.05 3.71 2.68 1.61 1.11 1.08 3 2 2 1 1 1 1 1 2 1 S S S P:y P:x P:z S P:y P:y P:x -17.248 -18.727 -13.850 -5.256 -5.256 -5.256 -6.615 -5.256 -6.984 -5.256 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 1.33 0.67 5 13 25 23 23 24 39 25 5 24 S N C C C C H C S C -20.310 1.00 59 A 41.83 17.50 15.50 6.98 3.40 2.80 2.09 1.55 1.50 1.27 -1.07 -1.02 3 2 2 1 1 1 1 2 1 1 2 2 S S S P:y P:x S P:y P:y P:z P:z P:y P:y -17.248 -18.727 -13.850 -5.256 -5.256 -6.615 -5.256 -6.984 -5.256 -5.256 4.785 4.785 2.00 2.00 2.00 0.67 0.67 1.00 0.67 1.33 0.67 0.67 0.00 0.00 3 9 19 17 18 34 19 3 17 18 17 18 S N C C C H C S C C C C -18.930 1.00 60 A 15.23 13.26 11.86 5.15 4.94 4.39 4.02 3.90 3.59 2.99 2.82 2.77 2.53 1.92 1.88 1.84 1.59 1.33 1.19 1.18 1.15 2 2 2 2 1 1 2 3 1 2 1 1 2 2 1 3 1 1 1 1 1 S S S S P:z P:z S S S P:z P:y S S S P:z S P:x P:y P:x P:x S -13.850 -13.850 -13.850 -18.727 -5.256 -7.106 -13.850 -17.248 -6.615 -6.984 -7.106 -6.615 -18.727 -18.727 -7.106 -17.248 -7.106 -5.256 -5.256 -5.256 -6.615 2.00 2.00 2.00 2.00 0.67 1.00 2.00 2.00 1.00 1.33 1.00 1.00 2.00 2.00 1.00 2.00 1.00 0.67 0.67 0.67 1.00 24 23 25 12 21 13 20 5 38 5 13 39 10 11 11 4 11 25 21 25 29 C C C N C N C S H S N H N N N S N C C C H -18.875 1.00 61 A 15.47 12.71 11.48 5.11 4.79 4.34 4.32 3.80 3.76 3.52 2.64 2.63 2.53 2.37 2.35 1.86 1.71 1.34 1.24 1.21 2 2 2 2 3 1 2 1 1 1 2 1 2 1 3 2 1 1 1 1 S S S S S P:x S S P:x P:y S S P:x P:y S S P:x P:z P:z S -13.850 -13.850 -13.850 -18.727 -17.248 -5.256 -13.850 -6.615 -7.106 -7.106 -18.727 -6.615 -6.984 -5.256 -17.248 -18.727 -7.106 -5.256 -7.106 -6.615 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 2.00 1.00 1.33 0.67 2.00 2.00 1.00 0.67 1.00 1.00 18 17 19 8 3 15 14 33 9 9 6 34 3 19 2 7 7 15 7 27 C C C N S C C H N N N H S C S N N C N H -18.194 1.00 62 A 29.26 9.56 9.30 9.23 5.30 4.71 4.55 4.07 3.86 3.54 1.52 1.49 1.34 1.23 -1.14 1.11 1.02 2 1 1 1 1 1 2 2 2 3 1 2 2 3 2 1 1 S S S S P:x P:y S S S S P:z S S S P:y S P:x -13.850 -6.615 -6.615 -6.615 -5.256 -5.256 -13.850 -13.850 -18.727 -17.248 -7.106 -13.850 -13.850 -17.248 4.785 -6.615 10.954 2.00 1.00 1.00 1.00 0.67 0.67 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 0.00 1.00 0.00 22 35 37 36 21 21 24 21 12 5 13 20 23 4 21 38 35 C H H H C C C C N S N C C S C H H -18.043 1.00 63 A 27.29 8.79 8.60 8.51 8.10 4.51 4.43 3.88 3.77 3.71 2.55 -1.76 1.33 1.21 1.11 1.10 1.07 1.07 2 1 1 1 1 2 2 3 3 2 2 2 1 1 1 2 2 1 S S S S P:y S S S S S S P:y P:y P:x P:y S S S -13.850 -6.615 -6.615 -6.615 -5.256 -13.850 -13.850 -17.248 -17.248 -18.727 -13.850 4.785 -5.256 -7.106 -7.106 -18.727 -13.850 -6.615 2.00 1.00 1.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00 2.00 2.00 1.00 16 32 30 31 15 15 18 2 3 8 14 15 19 9 9 6 17 33 C H H H C C C S S N C C C N N N C H -17.554 1.00 64 A 41.50 9.86 8.53 4.50 4.34 2.67 2.54 2.16 2.02 -2.01 1.85 1.73 1.65 1.62 1.24 1.13 1.12 1.11 1.06 3 1 3 2 2 2 1 1 1 2 2 1 1 1 2 4 2 1 1 S P:y S S S S S P:y P:z P:y P:y P:x P:x P:y S S S S S -17.248 -5.256 -17.248 -18.727 -13.850 -13.850 -6.615 -7.106 -5.256 4.785 -6.984 -7.106 -5.256 -5.256 -18.727 -5.116 -18.727 -6.615 -6.615 2.00 0.67 2.00 2.00 2.00 2.00 1.00 1.00 0.67 0.00 1.33 1.00 0.67 0.67 2.00 2.00 2.00 1.00 1.00 2 14 4 7 14 16 26 6 14 14 2 8 20 15 8 1 6 30 32 S C S N C C H N C C S N C C N Mn N H H -17.479 1.00 65 A 43.22 8.61 7.58 5.73 4.01 2.80 2.72 2.01 1.91 1.58 1.49 1.26 1.24 1.14 -1.10 3 1 3 2 2 1 1 1 1 2 2 1 1 2 2 S P:x S S S P:y S P:z P:y P:x S P:z P:x S P:x -17.248 -5.256 -17.248 -13.850 -18.727 -5.256 -6.615 -7.106 -5.256 -6.984 -18.727 -7.106 -7.106 -13.850 4.785 2.00 0.67 2.00 2.00 2.00 0.67 1.00 1.00 0.67 1.33 2.00 1.00 1.00 2.00 0.00 4 20 2 20 11 20 28 12 14 4 10 10 10 22 20 S C S C N C H N C S N N N C C -15.972 1.00 66 A 8.59 7.48 5.67 5.43 5.38 5.15 4.72 4.67 3.68 3.62 3.30 3.23 3.12 3.01 2.53 2.06 1.96 1.81 1.75 1.62 1.55 1.45 1.44 1.30 1.27 1.21 1.16 1.04 1 1 3 3 1 2 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 P:z P:z S S P:z S S P:z P:z P:z P:x S S S S S P:x P:y S P:x P:y S P:y S S S P:z S -7.106 -5.256 -17.248 -17.248 -7.106 -13.850 -13.850 -5.256 -7.106 -5.256 -5.256 -13.850 -6.615 -6.615 -13.850 -13.850 -7.106 -5.256 -6.615 -7.106 -5.256 -18.727 -5.256 -6.615 -18.727 -6.615 -7.106 -13.850 1.00 0.67 2.00 2.00 1.00 2.00 2.00 0.67 1.00 0.67 0.67 2.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 2.00 1.00 1.00 2.00 11 23 5 4 12 25 21 24 10 21 20 23 29 39 20 22 11 25 37 10 21 12 20 35 13 36 13 24 N C S S N C C C N C C C H H C C N C H N C N C H N H N C -15.896 1.00 67 A 7.39 6.75 5.60 4.90 4.84 4.74 4.56 4.01 3.91 3.63 3.55 3.48 2.93 2.85 2.81 2.78 2.54 2.39 2.25 1.85 1.75 1.44 1.32 1.32 1.26 1.22 1.06 1.01 1.01 1 1 3 3 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 P:x P:x S S S P:x S P:x P:y S P:x S P:x P:z S S P:y P:y S P:z S S S S S P:x P:z P:z P:z -7.106 -5.256 -17.248 -17.248 -13.850 -7.106 -13.850 -5.256 -5.256 -6.615 -7.106 -13.850 -5.256 -7.106 -6.615 -13.850 -5.256 -5.256 -13.850 -7.106 -6.615 -6.615 -6.615 -18.727 -18.727 -7.106 -5.256 -5.256 -7.106 1.00 0.67 2.00 2.00 2.00 1.00 2.00 0.67 0.67 1.00 1.00 2.00 0.67 1.00 1.00 2.00 0.67 0.67 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 0.67 1.00 7 17 3 2 19 8 15 18 14 27 6 17 15 7 34 14 19 15 16 6 30 32 31 8 9 9 17 18 8 N C S S C N C C C H N C C N H C C C C N H H H N N N C C N -14.801 1.00 68 A 10.08 9.22 8.83 7.99 7.65 6.92 6.53 6.53 4.29 3.91 2.42 1.80 1.63 1.60 1.42 1.41 1.37 1.21 1.16 1.08 1.04 2 1 1 2 1 1 1 2 1 3 1 1 1 1 1 2 2 1 1 2 1 S P:z S S S P:y P:y P:z P:x S P:x P:y P:z P:z P:x S P:y S S S P:x -13.850 -7.106 -6.615 -13.850 -6.615 -5.256 -7.106 -6.984 -5.256 -17.248 -5.256 -5.256 -5.256 -5.256 -7.106 -13.850 -6.984 -6.615 -6.615 -13.850 -5.256 2.00 1.00 1.00 2.00 1.00 0.67 1.00 1.33 0.67 2.00 0.67 0.67 0.67 0.67 1.00 2.00 1.33 1.00 1.00 2.00 0.67 25 13 39 24 38 23 13 5 23 5 24 24 25 24 13 22 5 37 35 21 25 C N H C H C N S C S C C C C N C S H H C C -14.733 1.00 69 A 10.33 10.13 9.07 8.66 8.27 8.18 8.02 6.06 3.68 3.23 1.71 1.55 1.48 1.37 1.31 1.30 1.16 1.12 1.06 2 1 1 1 2 1 1 2 3 1 2 2 2 1 1 1 1 1 1 S P:y S S S P:y P:x P:x S P:y P:y S P:y P:x P:z S S P:x P:y -13.850 -5.256 -6.615 -6.615 -13.850 -7.106 -7.106 -6.984 -17.248 -5.256 4.785 -13.850 -6.984 -5.256 -5.256 -6.615 -6.615 -5.256 -5.256 2.00 0.67 1.00 1.00 2.00 1.00 1.00 1.33 2.00 0.67 0.00 2.00 1.33 0.67 0.67 1.00 1.00 0.67 0.67 19 17 34 33 18 9 9 3 3 18 17 16 3 19 18 30 32 18 19 C C H H C N N S S C C C S C C H H C C -14.392 1.00 70 A 16.66 6.94 5.94 4.95 4.86 4.83 4.24 4.14 3.79 3.67 3.44 3.34 2.64 2.44 2.26 1.82 1.70 1.68 1.41 1.30 1.21 1.18 1 2 1 2 1 1 1 2 1 1 3 3 1 1 1 2 1 1 1 2 1 1 P:z S P:z P:z S P:z P:z S P:y P:z S S P:z S P:x S P:x P:x S S P:y P:y -7.106 -13.850 -5.256 -6.984 -6.615 -7.106 -5.256 -13.850 -5.256 -5.256 -17.248 -17.248 -7.106 -6.615 -5.256 -18.727 -5.256 -7.106 -6.615 -13.850 -5.256 -5.256 1.00 2.00 0.67 1.33 1.00 1.00 0.67 2.00 0.67 0.67 2.00 2.00 1.00 1.00 0.67 2.00 0.67 1.00 1.00 2.00 0.67 0.67 10 23 21 5 29 12 20 20 25 24 5 4 11 28 25 13 21 12 38 24 23 20 N C C S H N C C C C S S N H C N C N H C C C -14.353 1.00 71 A 14.45 6.73 5.79 5.43 5.24 4.30 4.08 3.88 3.76 3.57 3.55 3.17 3.16 2.28 1.84 1.84 1.77 1.68 1.63 1.36 1.31 1.29 1.09 1.03 1 2 1 1 1 1 2 2 1 3 3 1 1 1 1 1 1 2 1 1 1 1 2 2 P:x S S P:x P:y P:x S P:x P:x S S P:x P:z S P:z P:x P:z S P:y S P:y P:y S S -7.106 -13.850 -6.615 -5.256 -5.256 -5.256 -13.850 -6.984 -7.106 -17.248 -17.248 -5.256 -7.106 -6.615 -7.106 -7.106 -5.256 -18.727 -5.256 -6.615 -7.106 -5.256 -18.727 -13.850 1.00 2.00 1.00 0.67 0.67 0.67 2.00 1.33 1.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 2.00 0.67 1.00 1.00 0.67 2.00 2.00 6 17 27 15 19 14 14 3 8 3 2 18 6 26 8 7 15 9 17 33 9 14 7 18 N C H C C C C S N S S C N H N N C N C H N C N C -13.439 1.00 72 A 12.52 8.90 6.33 5.73 4.24 3.36 2.84 2.13 1.97 1.91 1.73 1.66 1.62 1.53 1.42 1.35 1.33 1.32 1.24 1.23 1.17 1.17 1.13 1.11 1.10 1.10 1.04 1.01 1 1 1 1 3 1 3 1 1 1 1 1 2 1 1 1 1 1 2 3 2 4 1 1 3 1 1 1 P:y S S P:x S P:z S P:y P:y P:x P:x P:z P:z S P:y P:x P:x P:y P:x S S S P:z P:x S P:z P:x P:z -7.106 -6.615 -6.615 -7.106 -17.248 -7.106 -17.248 -7.106 -7.106 -7.106 -5.256 -5.256 -6.984 -6.615 -7.106 -5.256 -7.106 -5.256 -6.984 -17.248 -18.727 -5.116 -5.256 -5.256 -17.248 -5.256 -7.106 -7.106 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.33 1.00 1.00 0.67 1.00 0.67 1.33 2.00 2.00 2.00 0.67 0.67 2.00 0.67 1.00 1.00 6 26 28 10 2 10 4 10 9 6 14 20 5 27 13 20 13 19 3 5 13 1 14 25 3 23 7 11 N H H N S N S N N N C C S H N C N C S S N Mn C C S C N N -13.327 1.00 73 A 11.74 9.63 9.34 8.38 4.92 4.40 4.30 3.51 2.11 1.89 1.65 1.49 1.46 1.42 1.32 1.30 1.26 1.03 1.01 1 1 1 1 3 3 1 1 1 1 1 2 1 1 1 1 1 1 1 P:y S P:x S S S P:z P:y P:z P:x P:x P:z P:x S S P:z P:z P:y P:y -7.106 -6.615 -7.106 -6.615 -17.248 -17.248 -7.106 -7.106 -5.256 -7.106 -5.256 -6.984 -5.256 -6.615 -6.615 -7.106 -7.106 -5.256 -7.106 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 0.67 1.33 0.67 1.00 1.00 1.00 1.00 0.67 1.00 6 28 10 26 4 2 10 10 20 6 14 5 20 27 29 11 12 19 9 N H N H S S N N C N C S C H H N N C N -12.993 1.00 74 A 7.39 5.97 5.41 5.09 4.33 4.09 3.52 3.38 2.72 2.68 2.57 2.49 2.33 2.20 2.01 1.91 1.84 1.77 1.65 1.54 1.51 1.47 1.44 1.41 1.21 1.21 1.14 1.11 1.02 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 1 1 2 1 1 1 3 1 2 1 1 3 1 1 P:y S P:x P:y S S P:y P:x P:x S S P:z P:z P:z S S S P:y P:y S P:z S P:y P:x S P:y S P:z P:y -7.106 -6.615 -5.256 -5.256 -6.615 -6.615 -7.106 -7.106 -5.256 -18.727 -6.615 -7.106 -5.256 -5.256 -17.248 -6.615 -6.615 -6.984 -5.256 -6.615 -5.256 -17.248 -5.256 -6.984 -6.615 -7.106 -17.248 -7.106 -7.106 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 0.67 2.00 1.00 1.00 1.33 0.67 1.00 0.67 2.00 0.67 1.33 1.00 1.00 2.00 1.00 1.00 6 34 19 18 27 26 9 10 17 9 33 6 19 25 2 39 28 3 19 29 23 3 24 3 38 13 4 9 10 N H C C H H N N C N H N C C S H H S C H C S C S H N S N N -12.961 1.00 75 A 7.78 6.69 6.08 3.99 3.45 3.11 2.93 2.80 2.80 2.76 2.59 2.55 2.55 2.49 2.35 1.92 1.89 1.84 1.80 1.57 1.57 1.47 1.41 1.31 1.28 1.25 1.22 1.15 1.12 1.10 1.10 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 3 1 2 3 1 1 1 1 1 1 2 P:x P:z S S S P:z P:y S P:x S P:x P:x P:y P:x S P:y P:z P:y P:y P:x S P:x S S S P:z P:z P:y S P:y P:y -7.106 -5.256 -6.615 -6.615 -6.615 -5.256 -5.256 -18.727 -5.256 -6.615 -5.256 -7.106 -5.256 -5.256 -6.615 -7.106 -6.984 -7.106 -7.106 -6.984 -17.248 -5.256 -18.727 -17.248 -6.615 -5.256 -5.256 -7.106 -6.615 -5.256 -6.984 1.00 0.67 1.00 1.00 1.00 0.67 0.67 2.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.33 1.00 1.00 1.33 2.00 0.67 2.00 2.00 1.00 0.67 0.67 1.00 1.00 0.67 1.33 10 25 39 29 28 23 24 13 24 34 25 13 18 19 38 9 5 13 10 5 4 17 9 5 27 19 21 6 33 19 5 N C H H H C C N C H C N C C H N S N N S S C N S H C C N H C S -12.215 1.00 76 A 8.96 7.73 7.68 7.10 6.11 5.59 4.60 3.71 3.35 3.20 3.00 2.26 2.19 2.09 1.87 1.65 1.56 1.45 1.42 1.41 1.34 1.31 1.23 1.00 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 3 1 1 1 2 2 P:x S S P:y S S P:y P:z P:x S P:z P:y P:y P:x S S P:z P:x S S P:z P:y P:y S -5.256 -13.850 -6.615 -5.256 -6.615 -18.727 -7.106 -5.256 -7.106 -6.615 -7.106 -5.256 -5.256 -5.256 -18.727 -6.615 -6.984 -7.106 -17.248 -6.615 -7.106 -5.256 -6.984 -13.850 0.67 2.00 1.00 0.67 1.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 2.00 1.00 1.33 1.00 2.00 1.00 1.00 0.67 1.33 2.00 22 21 38 22 36 12 12 24 12 35 13 21 24 21 11 29 5 10 5 37 10 25 5 24 C C H C H N N C N H N C C C N H S N S H N C S C -12.118 1.00 77 A 10.62 9.85 7.54 5.12 4.49 4.43 4.25 4.24 3.78 3.54 2.68 2.34 2.10 2.02 1.82 1.78 1.69 1.56 1.56 1.26 1.25 1.20 1.18 1.13 1.12 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 3 1 1 1 1 1 P:y S S S P:y S P:x P:y S P:x P:x P:z P:x P:y P:x P:y P:y S S S P:z P:y S P:x P:x -5.256 -6.615 -13.850 -6.615 -7.106 -18.727 -5.256 -5.256 -6.615 -7.106 -7.106 -7.106 -5.256 -5.256 -6.984 -6.984 -5.256 -18.727 -6.615 -17.248 -5.256 -7.106 -6.615 -5.256 -7.106 0.67 1.00 2.00 1.00 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.33 1.33 0.67 2.00 1.00 2.00 0.67 1.00 1.00 0.67 1.00 16 33 15 31 8 8 18 18 27 9 6 6 19 19 3 3 15 7 32 3 16 6 30 14 7 C H C H N N C C H N N N C C S S C N H S C N H C N -11.838 1.00 78 A 9.04 8.00 7.70 6.67 6.52 6.31 6.05 5.82 4.66 2.35 1.77 1.76 1.70 1.48 1.40 1.35 1.25 1.20 1.16 1.10 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 1 1 1 P:z S P:z P:x P:z P:x S P:z P:z P:x S P:y P:y P:x P:z S P:z P:y P:y P:x S P:x -7.106 -6.615 -7.106 -7.106 -5.256 -7.106 -6.615 -5.256 -7.106 -5.256 -6.615 -5.256 -7.106 -5.256 4.785 -17.248 -6.984 -5.256 -5.256 -5.256 -6.615 -7.106 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.00 2.00 1.33 0.67 0.67 0.67 1.00 1.00 12 29 10 11 25 10 39 20 11 21 38 24 12 20 20 4 5 22 21 22 36 12 N H N N C N H C N C H C N C C S S C C C H N -11.790 1.00 79 A 8.54 6.56 6.40 5.73 5.69 5.40 5.04 4.89 4.63 4.57 4.41 3.41 3.36 2.21 1.75 1.36 1.33 1.16 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 2 P:x S P:y P:y S P:y P:x P:x P:x P:x P:z P:y P:z S P:z P:y S S S P:z P:x -7.106 -6.615 -7.106 -5.256 -6.615 -5.256 -7.106 -5.256 -5.256 -7.106 -7.106 -7.106 -7.106 -6.615 -5.256 -7.106 -6.615 -17.248 -18.727 -5.256 4.785 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 2.00 0.67 0.00 8 34 8 15 27 16 6 14 19 7 7 7 6 31 14 6 32 2 8 19 14 N H N C H C N C C N N N N H C N H S N C C -11.202 1.00 80 A 9.04 7.84 6.18 6.01 4.77 4.55 4.27 3.68 3.57 3.17 3.01 2.58 2.57 2.20 2.20 2.19 2.12 2.10 1.94 1.74 1.73 1.73 1.43 1.42 1.22 1.17 1.07 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 S P:y P:z S P:z P:y P:z P:x P:x P:y S S P:x P:z S P:z S P:x P:x P:y P:z S P:z P:z P:x P:y S -6.615 -7.106 -5.256 -6.615 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -18.727 -18.727 -5.256 -7.106 -6.615 -7.106 -6.615 -7.106 -7.106 -5.256 -7.106 -17.248 -7.106 -5.256 -5.256 -5.256 -17.248 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 0.67 0.67 2.00 38 12 22 37 24 11 21 21 22 13 12 11 23 11 36 13 29 12 10 24 12 5 10 23 24 22 4 H N C H C N C C C N N N C N H N H N N C N S N C C C S -11.181 1.00 81 A 5.65 5.37 5.34 4.37 4.31 3.51 3.46 3.43 3.33 3.03 2.98 2.20 2.19 2.18 2.04 2.00 1.95 1.87 1.86 1.81 1.74 1.68 1.60 1.56 1.53 1.46 1.43 1.38 1.19 1.18 1.11 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 P:y S S P:y P:x P:y P:x S P:y P:x P:x P:z S P:y P:x S P:x P:x P:y P:x P:z P:y P:z P:y P:x S S P:x P:y P:y P:z P:z S -5.256 -6.615 -6.615 -7.106 -7.106 -5.256 -5.256 -6.615 -5.256 -5.256 -5.256 -5.256 -6.615 -7.106 -5.256 -18.727 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -18.727 -6.615 -6.984 -5.256 -5.256 -7.106 -5.256 -6.615 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 1.00 1.33 0.67 0.67 1.00 0.67 1.00 21 35 33 8 12 23 16 31 22 22 15 22 36 12 18 8 13 21 7 23 21 17 16 9 9 7 30 5 18 24 13 15 38 C H H N N C C H C C C C H N C N N C N C C C C N N N H S C C N C H -11.024 1.00 82 A 5.19 4.76 3.75 3.54 3.33 3.27 3.20 3.03 3.01 2.99 2.81 2.72 2.36 2.23 2.00 1.94 1.94 1.90 1.64 1.63 1.56 1.51 1.50 1.50 1.48 1.43 1.42 1.35 1.33 1.32 1.19 1.11 1.08 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 2 1 1 1 1 1 1 1 2 1 2 P:y S P:z P:z P:y P:y P:x S P:y S P:x P:y S P:x P:y P:x P:x P:x P:y P:z P:x P:x S S S S P:y P:x P:y P:x P:z P:x P:y P:z P:y -7.106 -6.615 -5.256 -5.256 -5.256 -5.256 -7.106 -6.615 -5.256 -6.615 -5.256 -7.106 -6.615 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -5.256 -6.984 -5.256 -17.248 -18.727 -18.727 -6.615 -7.106 -5.256 -5.256 -7.106 -5.256 -5.256 4.785 -7.106 -6.984 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.33 0.67 2.00 2.00 2.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.00 1.00 1.33 8 33 15 16 22 23 12 35 21 30 18 7 36 13 18 21 23 16 9 22 5 22 3 8 7 31 12 15 24 8 21 17 18 13 3 N H C C C C N H C H C N H N C C C C N C S C S N N H N C C N C C C N S -10.947 1.00 83 A 10.26 9.45 9.04 7.73 7.10 6.68 4.85 4.64 4.58 3.27 3.13 2.95 2.21 2.14 1.95 1.87 1.84 1.83 1.79 1.70 1.40 1.34 1.27 -1.12 1 1 1 1 1 1 1 1 2 1 1 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:x P:x P:z P:x P:z P:z S P:y P:x P:x S P:z P:x P:y P:z P:y P:y P:z -5.256 -7.106 -5.256 -5.256 -6.615 -7.106 -5.256 -5.256 -6.984 -7.106 -5.256 -7.106 -6.615 -5.256 -5.256 -7.106 -6.615 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 4.785 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.00 17 8 15 16 32 9 16 15 3 9 18 7 31 17 17 8 30 19 7 16 14 15 18 15 C N C C H N C C S N C N H C C N H C N C C C C C -10.383 1.00 84 A 16.88 13.60 9.00 5.85 5.61 3.37 2.61 2.45 2.43 2.36 2.27 2.18 1.78 1.78 1.69 1.60 1.54 1.37 1.33 1.20 1.19 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 3 3 1 S P:z P:z P:x P:z P:z P:z P:x P:y P:z S P:z P:x P:z P:z P:y P:z P:z S P:z P:z -6.615 -6.984 -5.256 -5.256 -7.106 -5.256 -7.106 -7.106 -7.106 -5.256 -6.615 4.785 -5.256 4.785 4.785 -5.256 -7.106 -5.256 -17.248 3.656 -5.256 1.00 1.33 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.00 0.67 0.00 0.00 0.67 1.00 0.67 2.00 0.00 0.67 39 5 25 23 13 23 12 13 13 24 38 24 25 23 25 25 11 21 5 5 22 H S C C N C N N N C H C C C C C N C S S C -10.308 1.00 85 A 17.30 11.33 8.99 6.84 4.76 2.64 2.45 2.12 2.07 1.99 1.88 1.88 1.79 1.77 1.75 1.48 1.43 1.38 1.30 1.15 1.15 1.04 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 3 2 1 1 1 3 1 S P:x P:x P:x P:x P:z P:z P:x P:x P:x P:x P:x P:z P:x S S P:x P:y P:z P:x P:x P:z -6.615 -6.984 -5.256 -7.106 -5.256 -5.256 -6.984 -7.106 -5.256 4.785 -5.256 4.785 -5.256 -7.106 -6.615 -17.248 4.785 -5.256 -7.106 -5.256 3.656 -7.106 1.00 1.33 0.67 1.00 0.67 0.67 1.33 1.00 0.67 0.00 0.67 0.00 0.67 1.00 1.00 2.00 0.00 0.67 1.00 0.67 0.00 1.00 34 3 19 9 17 17 3 8 15 18 16 17 19 7 33 3 19 17 9 18 3 8 H S C N C C S N C C C C C N H S C C N C S N -10.269 1.00 86 A 7.99 6.87 5.91 5.89 4.84 4.36 3.14 2.98 2.95 2.89 2.84 2.83 2.80 2.75 2.61 2.34 1.87 1.83 1.81 1.75 1.38 1.34 1.33 1.24 1.13 1.10 1.09 1.04 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:y P:y P:y P:y P:x P:x P:y P:z S P:z P:x P:z P:y P:y P:y P:z P:z P:x P:y P:z P:x P:z S P:y -7.106 -6.984 -6.615 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -6.615 -7.106 -5.256 -5.256 -7.106 -5.256 -6.984 -5.256 -5.256 -7.106 -7.106 -5.256 -7.106 -5.256 -6.615 -7.106 1.00 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.33 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 13 5 35 24 13 23 22 24 23 25 25 9 36 13 22 22 11 20 5 25 23 12 12 19 11 17 32 10 N S H C N C C C C C C N H N C C N C S C C N N C N C H N -10.128 1.00 87 A 9.63 7.55 6.73 5.51 4.75 4.08 3.83 3.38 3.31 3.25 2.85 2.80 2.42 2.02 1.81 1.76 1.68 1.51 1.44 1.42 1.22 1.22 1.22 1.12 1.09 1.06 1.04 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 P:z P:z P:z P:z P:z S P:z P:x S P:x P:z P:z P:z P:x S P:x P:x P:y P:x P:x P:x P:y P:x P:z P:y P:x P:y -7.106 -5.256 -6.984 -5.256 -5.256 -6.615 -5.256 -7.106 -6.615 -5.256 -7.106 -5.256 -7.106 -7.106 -6.615 -5.256 -5.256 -7.106 -5.256 -6.984 -6.984 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 1.00 0.67 1.33 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.33 1.33 0.67 1.00 1.00 0.67 0.67 0.67 9 18 3 17 19 32 16 9 35 22 7 14 8 13 30 17 19 9 16 3 5 23 7 6 19 18 24 N C S C C H C N H C N C N N H C C N C S S C N N C C C -9.979 1.00 88 A 9.14 8.42 7.68 6.60 6.01 5.47 5.39 4.94 4.52 3.43 3.15 3.09 2.32 1.70 1.60 1.27 1.26 1.22 1.07 1 3 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 S S P:x P:x P:y S P:y P:z P:x S P:x P:z P:z S P:y S P:z P:y S -6.615 -17.248 -6.984 -7.106 -5.256 -18.727 -6.984 -5.256 -7.106 -13.850 -5.256 -5.256 -7.106 -6.615 -7.106 -6.615 -5.256 -5.256 -6.615 1.00 2.00 1.33 1.00 0.67 2.00 1.33 0.67 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 36 4 4 11 22 11 4 20 12 20 20 22 11 38 10 32 16 21 28 H S S N C N S C N C C C N H N H C C H -9.911 1.00 89 A 14.61 9.51 8.14 5.27 4.93 4.44 4.28 3.94 3.51 2.50 2.39 1.97 1.90 1.78 1.74 1.55 1.27 1.24 1.22 1.18 1.14 1.08 2 3 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 P:y S S S P:y P:x P:y S P:y P:x P:y P:y P:x S P:z P:z P:z P:y S P:z P:y P:y -6.984 -17.248 -6.615 -18.727 -5.256 -5.256 -7.106 -13.850 -5.256 -5.256 -5.256 -7.106 -7.106 -6.615 -7.106 -6.984 -7.106 -7.106 -6.615 -5.256 4.785 4.785 1.33 2.00 1.00 2.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 0.67 0.00 0.00 2 2 31 7 16 14 7 14 14 16 15 6 7 33 8 2 7 8 26 16 14 15 S S H N C C N C C C C N N H N S N N H C C C -9.845 1.00 90 A 16.81 12.10 8.09 8.09 7.95 4.70 3.28 2.90 2.72 1.90 1.53 1.32 1.27 1.27 1.26 1.19 1.12 1.04 1 1 1 1 1 1 2 1 1 1 2 1 1 1 3 1 1 1 P:y P:y P:y S P:x P:y P:x P:x P:x P:x P:z P:x P:z P:y S S P:z P:z -5.256 -7.106 -7.106 -6.615 -5.256 -7.106 -6.984 -7.106 -5.256 -7.106 -6.984 -7.106 -7.106 -5.256 -17.248 -6.615 -7.106 -5.256 0.67 1.00 1.00 1.00 0.67 1.00 1.33 1.00 0.67 1.00 1.33 1.00 1.00 0.67 2.00 1.00 1.00 0.67 20 11 10 35 22 12 4 10 20 12 3 11 11 22 4 37 9 21 C N N H C N S N C N S N N C S H N C -9.694 1.00 91 A 14.56 12.52 10.98 8.05 7.55 4.61 4.22 3.78 3.78 3.69 3.48 3.11 2.51 2.20 1.60 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z P:z S P:z P:z P:y P:z P:x P:x S P:y P:z P:x P:x P:y -5.256 -5.256 -6.615 -7.106 -7.106 -5.256 -7.106 -7.106 -7.106 -6.615 -7.106 -6.984 -5.256 -5.256 -7.106 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.33 0.67 0.67 1.00 14 16 32 6 7 14 8 6 7 30 7 2 16 14 6 C C H N N C N N N H N S C C N -9.628 1.00 92 A 18.09 14.85 8.09 5.79 4.69 3.76 2.88 2.79 2.48 2.36 2.07 1.98 1.87 1.70 1.69 1.52 1.22 1.17 1.07 1 1 2 1 1 1 2 3 2 2 1 1 1 1 1 1 1 1 2 S P:z P:y S P:y P:z P:x S P:z S P:z P:y P:y P:z P:x P:x P:x P:y P:z -6.615 -5.256 -6.984 -6.615 -5.256 -5.256 -6.984 -17.248 4.785 -13.850 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -6.984 1.00 0.67 1.33 1.00 0.67 0.67 1.33 2.00 0.00 2.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.33 37 22 5 36 22 21 5 5 21 23 23 13 25 24 25 22 12 12 5 H C S H C C S S C C C N C C C C N N S -9.548 1.00 93 A 12.93 12.19 10.68 7.57 3.99 3.92 3.72 3.25 2.98 2.58 2.34 2.00 1.95 1.80 1.52 1.40 1.38 1.36 1.11 1.09 1.06 1 2 1 1 1 1 1 1 3 2 2 1 1 1 1 1 1 2 2 1 2 S P:y P:x S P:y P:z P:x P:y S S P:x P:y P:x P:y P:x P:y P:y P:y P:x S P:y -6.615 -6.984 -5.256 -6.615 -5.256 -5.256 -5.256 -5.256 -17.248 -13.850 4.785 -5.256 -5.256 -7.106 -5.256 -7.106 -5.256 4.785 -6.984 -6.615 4.785 1.00 1.33 0.67 1.00 0.67 0.67 0.67 0.67 2.00 2.00 0.00 0.67 0.67 1.00 0.67 1.00 0.67 0.00 1.33 1.00 0.00 30 3 16 31 19 16 15 16 3 17 15 15 17 9 18 8 17 17 3 32 19 H S C H C C C C S C C C C N C N C C S H C -9.173 1.00 94 A 10.39 8.83 5.23 5.12 5.03 4.46 3.85 3.48 3.22 3.01 2.99 2.29 2.24 1.97 1.56 1.54 1.46 1.45 1.43 1.41 1.24 1.14 1.11 2 1 2 1 1 1 1 3 1 1 1 1 2 2 1 1 2 1 1 4 1 1 2 P:y S P:x P:y P:z S P:y S P:x S P:x P:x S P:z P:x P:z P:y P:x P:y S P:y P:y P:y -6.984 -6.615 -6.984 -5.256 -5.256 -6.615 -5.256 -17.248 -5.256 -6.615 -5.256 -7.106 -18.727 -6.984 -7.106 -7.106 4.785 -5.256 -7.106 -5.116 -5.256 -7.106 -6.984 1.33 1.00 1.33 0.67 0.67 1.00 0.67 2.00 0.67 1.00 0.67 1.00 2.00 1.33 1.00 1.00 0.00 0.67 1.00 2.00 0.67 1.00 1.33 5 38 5 25 22 36 24 5 25 37 24 13 13 5 12 13 25 22 13 1 19 12 3 S H S C C H C S C H C N N S N N C C N Mn C N S -9.071 1.00 95 A 8.84 4.78 4.66 4.60 4.44 3.76 3.37 2.91 2.72 2.27 2.08 2.07 2.06 2.01 1.73 1.69 1.63 1.60 1.57 1.43 1.38 1.33 1.31 1.27 1.24 1.17 1.17 1.15 1.14 1.07 1.06 2 1 1 2 1 1 1 1 2 1 1 3 1 1 2 1 1 2 2 1 4 1 1 2 1 1 1 2 3 1 1 P:y S P:y P:y S P:x P:y S P:x S P:y S P:z P:y S S P:z P:z P:y P:y S P:x P:y P:y P:z P:x P:y P:x S P:z P:y -6.984 -6.615 -5.256 -6.984 -6.615 -5.256 -5.256 -6.615 -6.984 -6.615 -7.106 -17.248 -5.256 -7.106 -18.727 -6.615 -5.256 -6.984 -6.984 -5.256 -5.116 -5.256 -5.256 4.785 -5.256 -7.106 -5.256 -6.984 -17.248 -7.106 -5.256 1.33 1.00 0.67 1.33 1.00 0.67 0.67 1.00 1.33 1.00 1.00 2.00 0.67 1.00 2.00 1.00 0.67 1.33 1.33 0.67 2.00 0.67 0.67 0.00 0.67 1.00 0.67 1.33 2.00 1.00 0.67 3 33 19 5 31 16 18 38 5 37 9 3 23 8 9 30 22 4 4 22 1 20 24 19 16 9 21 3 5 9 16 S H C S H C C H S H N S C N N H C S S C Mn C C C C N C S S N C -8.943 1.00 96 A 10.58 5.38 3.67 3.27 2.86 2.70 2.66 2.63 2.31 2.28 2.23 2.18 2.17 2.14 2.13 2.09 1.81 1.63 1.51 1.23 1.15 1.14 1.13 1.10 1.09 1.08 1.03 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 3 1 2 2 2 4 1 2 1 2 2 P:y S P:x P:y P:y S P:x P:z P:y P:y P:y P:x P:y P:y P:x P:y S P:x P:x P:x S S P:y P:y P:z S P:y -6.984 -6.615 -5.256 -6.984 -5.256 -6.615 -5.256 -6.984 -7.106 -5.256 -5.256 -7.106 -5.256 -5.256 -6.984 -7.106 -17.248 -5.256 4.785 -6.984 -18.727 -5.116 -5.256 -6.984 -7.106 -18.727 -6.984 1.33 1.00 0.67 1.33 0.67 1.00 0.67 1.33 1.00 0.67 0.67 1.00 0.67 0.67 1.33 1.00 2.00 0.67 0.00 1.33 2.00 2.00 0.67 1.33 1.00 2.00 1.33 3 33 16 2 18 30 17 4 8 14 19 12 16 15 2 12 3 22 17 4 12 1 20 4 7 8 5 S H C S C H C S N C C N C C S N S C C S N Mn C S N N S -8.583 1.00 97 A 9.31 6.95 5.85 3.50 3.26 3.18 3.11 2.93 2.85 2.78 2.72 2.72 2.55 2.32 2.28 2.14 2.07 1.83 1.63 1.56 1.54 1.49 1.35 1.33 1.19 1.07 1 2 1 1 2 2 2 1 2 2 1 1 1 1 1 2 1 3 3 1 2 1 1 1 1 2 P:y P:y P:x P:y P:x P:x P:z P:y P:y S P:y P:y P:x S P:y S P:z S S S S P:x P:x P:y P:y P:y -7.106 -6.984 -7.106 -5.256 -6.984 -6.984 -6.984 -5.256 -6.984 -18.727 -7.106 -7.106 -5.256 -6.615 -5.256 -18.727 -7.106 -17.248 -17.248 -6.615 -18.727 -7.106 -5.256 -5.256 -5.256 4.785 1.00 1.33 1.00 0.67 1.33 1.33 1.33 0.67 1.33 2.00 1.00 1.00 0.67 1.00 0.67 2.00 1.00 2.00 2.00 1.00 2.00 1.00 0.67 0.67 0.67 0.00 8 2 12 16 2 4 4 14 4 8 7 12 20 31 15 12 8 4 2 36 7 11 22 22 21 14 N S N C S S S C S N N N C H C N N S S H N N C C C C -8.378 1.00 98 A 17.28 14.99 7.69 6.87 4.68 3.99 3.26 3.16 2.61 2.30 2.03 1.88 1.70 1.62 1.51 1.27 1.24 1.19 1.03 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x S P:y P:x P:y P:x P:x P:x P:x P:z P:y P:x P:z P:y P:y -7.106 -7.106 -7.106 -5.256 -7.106 -6.615 -5.256 -5.256 -6.984 -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.33 0.67 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 1.00 10 12 12 20 10 35 21 21 4 20 22 5 25 20 25 24 21 22 9 N N N C N H C C S C C S C C C C C C N -8.220 1.00 99 A 18.13 13.86 6.28 5.86 4.78 4.44 3.97 3.90 3.76 3.48 2.95 2.44 1.91 1.90 1.84 1.61 1.54 1.25 1.04 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 P:z P:z P:z P:z P:x S P:z P:x P:y P:y P:z S P:z P:x P:z P:z P:x P:y P:z -7.106 -7.106 -5.256 -5.256 -7.106 -6.615 -5.256 -7.106 -7.106 -7.106 -5.256 -6.615 -6.984 -5.256 -6.984 -5.256 -5.256 -5.256 -7.106 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.33 0.67 1.33 0.67 0.67 0.67 1.00 8 6 14 15 8 32 16 6 8 6 19 30 2 14 3 18 15 14 7 N N C C N H C N N N C H S C S C C C N -7.960 1.00 100 A 13.16 9.77 7.47 6.46 4.13 4.07 3.58 3.36 3.02 2.80 2.57 2.29 2.09 1.48 1.34 1.31 1.25 1.22 1.19 1.14 1.06 1.05 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 2 2 3 2 2 1 P:z P:x P:y P:x S P:y P:y P:z P:y P:z P:x D:xz D:yz D:x2-y2 P:y P:y P:y P:x P:x P:x P:z P:z -7.106 -7.106 -7.106 -6.984 -18.727 -6.984 -6.984 -6.984 -7.106 -7.106 -7.106 -7.005 -7.005 -7.005 -7.106 -7.106 -6.984 -6.984 -0.794 -6.984 4.785 -5.256 1.00 1.00 1.00 1.33 2.00 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 0.00 1.33 0.00 0.67 13 13 13 5 13 5 3 5 9 9 9 1 1 1 8 12 2 3 1 4 24 25 N N N S N S S S N N N Mn Mn Mn N N S S Mn S C C -7.767 1.00 101 A 12.03 11.63 7.50 6.16 5.60 5.60 4.95 4.87 4.05 3.55 2.70 2.05 1.90 1.56 1.25 1.10 1.06 1 1 2 1 1 2 1 1 2 1 2 2 2 2 1 1 1 P:y P:x P:y P:x D:xy P:z D:xz P:z S P:z P:y P:x P:z S D:z2 P:y P:y -7.106 -7.106 -6.984 -7.106 -7.005 -6.984 -7.005 -7.106 -18.727 -7.106 -6.984 -6.984 -6.984 -18.727 -7.005 -7.106 -7.106 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 2.00 1.00 1.33 1.33 1.33 2.00 1.00 1.00 1.00 9 9 3 13 1 3 1 9 9 13 5 3 5 13 1 12 13 N N S N Mn S Mn N N N S S S N Mn N N -7.306 1.00 102 A 18.87 13.36 11.57 9.74 8.07 5.60 3.95 3.90 2.26 1.95 1.90 1.53 1.31 1.13 1.06 1.00 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 P:x P:y P:x P:z P:y P:x P:z P:y P:z P:z P:x P:x P:y P:z D:xz P:y -6.984 -6.984 -7.106 -6.984 -7.106 -5.256 -7.106 -5.256 -5.256 -6.984 -7.106 -6.984 -7.106 -7.106 -7.005 -7.106 1.33 1.33 1.00 1.33 1.00 0.67 1.00 0.67 0.67 1.33 1.00 1.33 1.00 1.00 1.00 1.00 5 5 13 3 13 25 9 25 19 5 9 3 9 13 1 10 S S N S N C N C C S N S N N Mn N -7.086 1.00 103 A 22.36 19.90 7.95 6.89 6.38 4.16 4.03 3.61 2.71 1.81 1.74 1.20 1.17 1.11 2 1 2 2 1 2 1 2 1 1 1 1 1 1 P:z P:z P:x P:x P:z P:y P:y P:y P:x P:x P:x P:z P:x D:z2 -6.984 -7.106 -6.984 -6.984 -5.256 -6.984 -7.106 -6.984 -7.106 -5.256 -7.106 -7.106 -5.256 -7.005 1.33 1.00 1.33 1.33 0.67 1.33 1.00 1.33 1.00 0.67 1.00 1.00 0.67 1.00 3 9 5 3 19 5 13 3 13 19 9 13 25 1 S N S S C S N S N C N N C Mn -6.684 1.00 104 A 9.86 8.17 7.47 7.22 5.71 5.25 3.98 3.96 3.62 3.60 3.59 3.27 2.48 2.08 1.66 1.34 1.20 1.15 1.14 1.10 1.07 1.02 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:y P:y P:x P:x P:z P:z P:z P:y P:y P:y P:y P:z P:z P:z P:z P:x P:x -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -7.106 -6.984 -7.106 -5.256 -5.256 -5.256 -6.984 -5.256 -7.106 -7.106 -5.256 -7.106 -7.106 -7.106 -5.256 -7.106 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 0.67 0.67 0.67 1.33 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 24 23 25 24 23 25 10 5 11 18 17 19 5 21 12 11 23 11 7 6 21 10 C C C C C C N S N C C C S C N N C N N N C N -6.576 1.00 105 A 14.90 11.03 10.25 7.73 3.10 3.10 3.02 2.66 2.61 2.38 2.36 2.28 1.92 1.91 1.85 1.72 1.58 1.56 1.26 1.25 1.20 1.05 1.04 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:x P:z P:x P:x P:x P:x P:x P:y P:y P:z P:y P:x P:y P:y P:x P:y P:z P:y -5.256 -5.256 -5.256 -6.984 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -7.106 -5.256 -7.106 -7.106 0.67 0.67 0.67 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 1.00 0.67 1.00 1.00 18 17 19 3 6 18 7 17 24 23 25 19 18 24 15 25 3 23 17 7 19 8 10 C C C S N C N C C C C C C C C C S C C N C N N -6.333 1.00 106 A 9.63 9.43 9.00 8.39 6.94 6.68 3.99 3.23 3.20 2.31 2.30 2.18 2.16 2.05 2.05 1.65 1.41 1.38 1.29 1.16 1 1 2 2 2 1 1 1 1 1 2 1 2 2 2 3 1 1 1 1 D:x2-y2 D:z2 P:x P:z P:z P:y D:xy P:y P:y P:x S P:x P:y S P:x P:x P:y P:z P:z P:x -7.005 -7.005 -6.984 -6.984 -6.984 -7.106 -7.005 -7.106 -7.106 -7.106 -18.727 -7.106 -6.984 -18.727 -6.984 -0.794 -7.106 -7.106 -7.106 -7.106 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.33 2.00 1.33 0.00 1.00 1.00 1.00 1.00 1 1 2 4 2 7 1 11 8 12 7 11 4 11 4 1 12 11 12 8 Mn Mn S S S N Mn N N N N N S N S Mn N N N N -6.252 1.00 107 A 18.92 15.33 7.58 6.42 6.03 5.28 3.07 2.58 2.36 2.36 2.22 2.02 1.86 1.83 1.45 1.39 1.34 1.20 1 2 2 2 1 1 2 1 1 1 2 1 2 1 3 1 1 1 D:xz P:x P:z P:z P:y D:xy P:y P:x P:y P:y S D:x2-y2 P:x P:x P:z D:yz P:z P:z -7.005 -6.984 -6.984 -6.984 -7.106 -7.005 -6.984 -7.106 -7.106 -7.106 -18.727 -7.005 -6.984 -7.106 -0.794 -7.005 -7.106 -7.106 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.00 2.00 1.00 1.33 1.00 0.00 1.00 1.00 1.00 1 2 2 4 11 1 4 12 10 8 11 1 4 11 1 1 12 11 Mn S S S N Mn S N N N N Mn S N Mn Mn N N -5.963 1.00 108 A 25.38 8.84 8.39 8.10 6.95 5.17 3.42 2.98 2.48 2.36 2.07 1.96 1.89 1.62 1.55 1.52 1.22 2 2 1 1 1 1 4 1 2 2 2 2 2 2 2 1 1 P:x P:z P:y D:yz P:x P:y S D:z2 P:y P:y S S P:x P:z P:x P:y D:x2-y2 -6.984 -6.984 -7.106 -7.005 -7.106 -7.106 -5.116 -7.005 -6.984 -6.984 -18.727 -18.727 4.785 -6.984 -6.984 -7.106 -7.005 1.33 1.33 1.00 1.00 1.00 1.00 2.00 1.00 1.33 1.33 2.00 2.00 0.00 1.33 1.33 1.00 1.00 4 4 7 1 11 11 1 1 2 4 11 7 20 2 2 8 1 S S N Mn N N Mn Mn S S N N C S S N Mn -5.713 1.00 109 A 24.91 17.21 10.77 9.41 4.84 4.13 2.74 2.62 2.09 1.90 1.53 1.40 1.15 1.01 2 1 2 2 1 1 2 1 1 2 3 1 1 1 P:z D:z2 P:y P:z P:z P:y P:x P:y D:xy P:y P:x P:x D:xz P:y -6.984 -7.005 -6.984 -6.984 -7.106 -7.106 -6.984 -7.106 -7.005 -6.984 -0.794 -7.106 -7.005 -7.106 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.33 0.00 1.00 1.00 1.00 2 1 4 4 6 10 2 7 1 2 1 6 1 6 S Mn S S N N S N Mn S Mn N Mn N -5.687 1.00 110 A 19.54 7.40 5.72 5.28 4.82 4.72 3.84 3.79 3.73 3.24 3.13 2.76 2.74 2.51 2.20 2.00 1.97 1.82 1.58 1.44 1.36 1.15 1.07 1.06 1 1 2 2 2 1 2 2 2 1 1 3 1 2 2 1 1 1 2 1 1 2 1 1 P:y P:x P:z P:x P:y P:y S P:z P:x P:y D:xy P:y D:xz P:y S P:x P:z D:yz P:y P:y P:x P:x P:z P:x -7.106 -7.106 -6.984 -6.984 -6.984 -7.106 -18.727 -6.984 -6.984 -7.106 -7.005 -0.794 -7.005 -6.984 -18.727 -7.106 -7.106 -7.005 4.785 -7.106 -7.106 4.785 -7.106 -7.106 1.00 1.00 1.33 1.33 1.33 1.00 2.00 1.33 1.33 1.00 1.00 0.00 1.00 1.33 2.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 7 11 2 2 2 8 7 4 4 11 1 1 1 4 11 12 11 1 14 12 7 20 12 8 N N S S S N N S S N Mn Mn Mn S N N N Mn C N N C N N -5.371 1.00 111 A 11.36 10.48 9.83 9.69 9.01 6.14 5.03 2.83 2.32 2.29 2.05 1.79 1.70 1.55 1.33 1.31 1.24 1.16 1.02 2 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 P:y P:y P:z P:z P:x P:z P:y D:yz P:x D:xy P:y P:x D:x2-y2 P:y P:y P:x P:x P:x P:y -6.984 -7.106 -6.984 -6.984 -6.984 -7.106 -6.984 -7.005 -7.106 -7.005 -5.256 -7.106 -7.005 -7.106 -5.256 -6.984 -7.106 -5.256 -5.256 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.00 0.67 0.67 4 10 2 4 2 6 2 1 10 1 20 6 1 6 21 4 12 25 25 S N S S S N S Mn N Mn C N Mn N C S N C C -5.073 1.00 112 A 12.72 11.05 6.05 5.82 5.63 4.25 3.61 3.48 3.44 2.62 2.44 2.43 1.81 1.77 1.38 1.36 1.36 1.30 1.27 1.18 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 P:y D:z2 P:y P:x D:xy P:x P:y P:z P:x P:y P:z P:x P:y P:x P:z P:y P:y P:x P:y P:z -7.106 -7.005 -7.106 -6.984 -7.005 -7.106 -5.256 -7.106 -5.256 -6.984 -5.256 -5.256 -7.106 -7.106 -7.106 -5.256 -5.256 -6.984 -7.106 -7.106 1.00 1.00 1.00 1.33 1.00 1.00 0.67 1.00 0.67 1.33 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.33 1.00 1.00 11 1 10 2 1 11 21 6 21 4 15 25 12 10 7 25 20 5 13 11 N Mn N S Mn N C N C S C C N N N C C S N N -4.896 1.00 113 A 13.68 7.60 5.47 5.46 4.96 4.79 4.74 4.49 3.78 3.49 3.02 2.48 2.41 2.06 2.05 1.91 1.44 1.36 1.35 1.34 1.21 1.03 1.02 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 P:z D:x2-y2 P:y P:z P:x P:z D:xy P:y D:z2 D:yz P:z P:x P:z P:z D:xz P:z P:x P:z P:y P:y P:x P:y P:x -7.106 -7.005 -6.984 -7.106 -7.106 -5.256 -7.005 -7.106 -7.005 -7.005 -5.256 -6.984 -7.106 -6.984 -7.005 -7.106 -7.106 -6.984 -7.106 -7.106 -5.256 -6.984 -7.106 1.00 1.00 1.33 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.00 0.67 1.33 1.00 7 1 4 6 7 15 1 11 1 1 19 4 8 2 1 9 6 3 7 6 15 2 8 N Mn S N N C Mn N Mn Mn C S N S Mn N N S N N C S N -4.517 1.00 114 A 20.94 19.08 15.71 6.55 6.41 3.55 3.47 3.44 2.60 2.23 1.58 1.58 1.14 1 1 1 1 2 1 1 2 2 2 1 1 1 D:x2-y2 D:z2 D:yz D:xz P:z D:xy P:z P:x P:y P:y P:x P:z P:z -7.005 -7.005 -7.005 -7.005 -6.984 -7.005 -7.106 -6.984 -6.984 -6.984 -7.106 -5.256 -5.256 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 0.67 0.67 1 1 1 1 2 1 7 2 4 2 7 15 19 Mn Mn Mn Mn S Mn N S S S N C C -4.361 1.00 115 A 27.75 11.06 9.71 8.31 7.75 5.07 4.25 2.69 2.14 2.10 2.03 1.40 1.15 1 1 2 2 1 1 2 1 1 1 2 1 2 D:xy D:z2 P:y P:x D:x2-y2 D:yz P:z P:y P:y P:x P:x P:z P:x -7.005 -7.005 -6.984 -6.984 -7.005 -7.005 -6.984 -7.106 -5.256 -5.256 -6.984 -7.106 -6.984 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 0.67 0.67 1.33 1.00 1.33 1 1 4 2 1 1 4 11 21 21 4 7 5 Mn Mn S S Mn Mn S N C C S N S -4.198 1.00 116 A 48.16 6.69 6.33 5.78 3.43 3.32 2.55 2.45 1.63 1.59 1.45 1.31 1.25 1.06 1 2 2 1 1 1 2 1 1 1 2 2 2 1 D:yz P:x P:z D:xy D:xz P:z P:y D:x2-y2 P:x P:x P:z P:y P:z P:z -7.005 -6.984 -6.984 -7.005 -7.005 -5.256 -6.984 -7.005 -7.106 -7.106 -6.984 -6.984 -6.984 -7.106 1.00 1.33 1.33 1.00 1.00 0.67 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1 2 4 1 1 15 4 1 11 13 2 2 3 7 Mn S S Mn Mn C S Mn N N S S S N -3.240 0.00 117 A 33.64 17.96 10.04 5.11 4.60 2.99 1.90 1.89 1.71 1.38 1.33 1.33 1.33 1.10 1 1 1 1 2 2 1 1 2 1 1 2 1 1 D:x2-y2 D:xy D:xz P:y P:x P:z P:y D:z2 S P:y P:z S D:yz P:x -7.005 -7.005 -7.005 -7.106 -6.984 -6.984 -7.106 -7.005 -18.727 -7.106 -7.106 -18.727 -7.005 -7.106 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1 1 1 8 2 2 12 1 8 9 9 9 1 9 Mn Mn Mn N S S N Mn N N N N Mn N -3.140 0.00 118 A 38.63 14.78 11.07 5.22 2.82 2.60 2.00 1.90 1.33 1.31 1.21 1.07 1.02 1 1 2 1 2 2 1 2 1 2 1 2 1 D:xz D:z2 P:z D:xy P:z P:x P:y P:x D:x2-y2 P:y P:x S P:z -7.005 -7.005 -6.984 -7.005 -6.984 -6.984 -7.106 -6.984 -7.005 -6.984 -7.106 -18.727 -7.106 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.00 2.00 1.00 1 1 4 1 2 2 12 4 1 4 13 12 13 Mn Mn S Mn S S N S Mn S N N N -2.432 0.00 119 A 8.93 7.82 7.57 6.51 5.58 5.55 5.27 4.79 4.73 4.52 4.50 4.02 3.44 3.37 2.64 2.26 1.34 1.20 1.14 1.03 1.03 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 P:y P:x P:x P:x P:x P:y P:x P:y D:x2-y2 P:y P:y P:y P:x P:y P:y P:y P:x P:z P:z S P:z -7.106 -7.106 -5.256 -6.984 -7.106 -5.256 -5.256 -5.256 -7.005 -5.256 -6.984 -7.106 -5.256 -5.256 -7.106 -6.984 -5.256 -7.106 -7.106 -6.615 -5.256 1.00 1.00 0.67 1.33 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.00 0.67 0.67 1.00 1.33 0.67 1.00 1.00 1.00 0.67 12 12 23 5 13 23 25 21 1 20 5 13 21 25 10 4 20 12 8 35 23 N N C S N C C C Mn C S N C C N S C N N H C -2.300 0.00 120 A 12.32 11.05 8.50 7.44 6.36 5.70 3.92 3.69 3.64 2.39 2.33 2.19 2.06 1.91 1.76 1.57 1.51 1.48 1.41 1.30 1.25 1.20 1.19 1.11 -1.07 1.06 1.01 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 P:z P:z P:z P:z P:z P:z P:z P:x D:yz P:x P:z P:z P:x P:x P:y P:z P:x P:x P:y D:xz P:x P:z P:y S P:z P:y P:y -7.106 -5.256 -6.984 -7.106 -5.256 -5.256 -5.256 -7.106 -7.005 -5.256 -7.106 -6.984 -7.106 -6.984 -7.106 -7.106 -5.256 -5.256 -5.256 -7.005 -5.256 -6.984 -7.106 -6.615 4.785 -5.256 -6.984 1.00 0.67 1.33 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.33 1.00 1.33 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.00 1.00 0.00 0.67 1.33 8 17 3 9 19 15 14 8 1 17 6 2 9 3 8 7 15 19 17 1 14 4 9 32 17 14 3 N C S N C C C N Mn C N S N S N N C C C Mn C S N H C C S -0.720 0.00 121 A 15.48 12.27 11.28 11.11 5.53 5.14 4.74 4.51 4.28 3.47 -2.98 2.25 2.25 -1.91 -1.87 1.78 -1.55 1.55 1.33 1.31 1.28 1.18 1.18 1.14 1.11 1.04 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 2 2 1 1 1 1 1 1 1 2 1 P:x P:y P:y P:x P:x P:y P:z P:y P:x P:x P:y P:z S P:x P:x P:y P:x P:y S P:y P:z P:x P:x D:x2-y2 P:y D:xz -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -6.984 4.785 -5.256 -6.615 4.785 4.785 -6.984 4.785 -5.256 -6.615 -7.106 -5.256 -7.106 -5.256 11.731 -6.984 11.731 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 1.33 0.00 0.67 1.00 0.00 0.00 1.33 0.00 0.67 1.00 1.00 0.67 1.00 0.67 0.00 1.33 0.00 24 25 24 25 23 21 5 20 21 5 25 24 35 24 23 5 25 23 37 10 21 12 20 5 4 5 C C C C C C S C C S C C H C C S C C H N C N C S S S -0.592 0.00 122 A 22.82 17.24 6.85 5.91 4.97 4.12 3.98 3.62 3.27 3.08 2.88 -2.79 -2.76 2.66 2.01 1.90 1.84 -1.50 1.40 1.24 1.22 1.02 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 P:z P:z P:z P:z P:x P:z P:x P:x P:y P:z P:z P:z P:z P:y S P:x S P:z P:z P:y P:z P:z -5.256 -5.256 -6.984 -5.256 -5.256 -5.256 -6.984 -5.256 -5.256 -6.984 -5.256 4.785 4.785 -5.256 -6.615 -5.256 -6.615 4.785 -7.106 -5.256 -7.106 10.954 0.67 0.67 1.33 0.67 0.67 0.67 1.33 0.67 0.67 1.33 0.67 0.00 0.00 0.67 1.00 0.67 1.00 0.00 1.00 0.67 1.00 0.00 18 19 5 15 18 17 3 19 19 3 14 19 18 18 32 15 30 17 9 25 8 33 C C S C C C S C C S C C C C H C H C N C N H -0.562 0.00 123 A 35.09 6.10 5.65 5.26 4.38 4.13 4.04 3.83 -3.16 3.12 2.90 -2.90 2.82 2.61 2.37 -2.21 2.09 2.05 -1.97 -1.66 1.62 1.49 1.47 1.39 1.35 1.22 -1.21 1.20 1.19 1.15 1.14 1.11 -1.05 2 3 1 1 1 2 2 1 3 1 2 2 1 2 1 2 1 2 3 2 2 1 1 1 1 1 4 1 1 2 1 2 3 P:z P:z P:x D:yz P:z P:y S P:z S D:xz S P:x P:z S P:z P:y P:x S S P:x P:z S P:x S P:y P:x P:z D:x2-y2 S S P:y P:x S -6.984 3.656 -5.256 11.731 -5.256 -6.984 -13.850 -5.256 10.220 11.731 -13.850 4.785 -5.256 2.508 -5.256 4.785 -5.256 2.508 10.220 4.785 -6.984 -6.615 -5.256 -6.615 -5.256 -7.106 32.765 11.731 -6.615 2.508 -5.256 -6.984 10.220 1.33 0.00 0.67 0.00 0.67 1.33 2.00 0.67 0.00 0.00 2.00 0.00 0.67 0.00 0.67 0.00 0.67 0.00 0.00 0.00 1.33 1.00 0.67 1.00 0.67 1.00 0.00 0.00 1.00 0.00 0.67 1.33 0.00 5 5 25 5 23 5 25 18 25 5 23 25 19 36 25 23 24 39 23 23 3 38 19 36 25 13 5 5 35 35 24 3 22 S S C S C S C C C S C C C H C C C H C C S H C H C N S S H H C S C -0.473 0.00 124 A 40.38 8.41 7.48 5.52 5.50 5.07 4.61 -4.23 3.65 -3.60 -3.60 3.53 3.52 3.12 2.66 1.83 -1.76 1.75 1.68 1.48 1.43 1.42 -1.31 -1.25 1.20 -1.17 1.09 1.08 -1.04 2 1 1 2 3 2 1 3 2 2 2 2 2 2 1 2 3 1 1 1 1 2 4 2 1 3 1 1 2 P:x D:xy P:y P:z P:x S P:x S S P:y P:y P:z P:y S P:z S S S P:x S S P:y P:x S D:x2-y2 S P:x D:xz P:z -6.984 11.731 -5.256 -6.984 3.656 -13.850 -5.256 10.220 2.508 4.785 4.785 -6.984 -6.984 -13.850 -5.256 2.508 10.220 -6.615 -5.256 -6.615 -6.615 4.785 32.765 2.508 11.731 10.220 10.954 11.731 4.785 1.33 0.00 0.67 1.33 0.00 2.00 0.67 0.00 0.00 0.00 0.00 1.33 1.33 2.00 0.67 0.00 0.00 1.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 3 19 3 3 19 17 19 34 19 17 5 3 17 17 31 17 33 19 31 34 15 3 33 3 16 31 3 17 S S C S S C C C H C C S S C C H C H C H H C S H S C H S C -0.225 0.00 125 A 17.59 15.64 9.83 9.01 8.11 5.95 4.93 4.36 4.21 -3.95 2.73 2.51 -2.41 2.32 -2.16 -2.13 2.06 1.98 1.81 1.81 1.59 1.46 1.46 1.45 1.40 -1.40 -1.37 -1.32 1.26 1.22 1.15 1.13 -1.12 1.07 1.06 -1.02 -1.02 2 1 2 2 2 1 2 1 1 2 2 1 2 1 4 4 1 2 1 2 2 2 2 1 1 4 2 2 1 2 1 1 2 2 2 3 2 S S S S S S S S S P:z S P:y P:z P:x S S S S P:y S S P:y S P:x P:x S P:x P:x P:y S P:x S P:z S S S P:x 2.508 -6.615 2.508 2.508 2.508 -6.615 2.508 -6.615 -6.615 4.785 2.508 -7.106 7.935 -5.256 5.334 5.334 -6.615 2.508 -5.256 2.508 2.508 -6.984 2.508 -5.256 -7.106 5.334 4.785 4.785 -5.256 2.508 -5.256 -6.615 4.785 2.508 -18.727 10.220 4.785 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1.33 0.00 0.67 1.00 0.00 0.00 0.00 0.67 0.00 0.67 1.00 0.00 0.00 2.00 0.00 0.00 28 28 35 34 29 29 33 34 35 20 37 11 10 24 5 4 33 32 20 36 26 4 39 23 13 3 19 20 24 27 20 26 23 30 10 18 22 H H H H H H H H H C H N N C S S H H C H H S H C N S C C C H C H C H N C C 0.013 0.00 126 A 12.42 9.06 8.90 8.80 6.31 5.77 5.11 4.16 3.75 3.36 2.50 2.42 -2.23 -2.03 1.90 -1.85 1.82 -1.81 1.79 1.77 1.73 1.72 -1.71 1.49 1.45 -1.45 1.44 1.42 1.39 1.36 1.30 1.29 1.18 1.14 -1.09 1.08 -1.06 1.05 1.00 2 1 1 2 1 2 1 2 2 1 1 1 4 4 1 2 1 2 1 1 2 1 2 5 1 2 2 2 1 1 1 1 2 2 2 1 4 1 1 S S P:y S S S P:y S S S S P:y S S P:y P:x P:x P:z S S P:y P:x P:y S P:y P:z S S P:x P:x P:y S S P:x P:y P:z S P:z P:x 2.508 -6.615 -5.256 2.508 -6.615 2.508 -7.106 2.508 2.508 -6.615 -6.615 -5.256 5.334 5.334 -7.106 7.935 -7.106 4.785 -6.615 -6.615 -6.984 -5.256 4.785 1.214 -5.256 4.785 2.508 2.508 -7.106 -5.256 -7.106 -6.615 2.508 -6.984 4.785 -7.106 5.334 -5.256 -5.256 0.00 1.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.33 0.67 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.67 1.00 1.00 0.00 1.33 0.00 1.00 0.00 0.67 0.67 26 26 20 27 27 39 11 30 38 39 28 24 2 5 10 6 13 20 30 38 4 20 14 1 23 25 36 31 11 24 13 29 28 4 20 7 3 14 17 H H C H H H N H H H H C S S N N N C H H S C C Mn C C H H N C N H H S C N S C C 0.062 0.00 127 A 15.74 12.70 11.72 10.89 8.10 5.49 4.20 3.93 3.76 3.63 3.43 -3.25 3.05 2.58 2.45 -2.45 -2.34 2.33 2.18 -2.10 1.93 1.84 1.59 1.58 1.58 -1.52 1.47 1.45 1.41 -1.39 1.35 -1.34 -1.33 -1.33 1.32 -1.30 1.26 1.24 -1.05 2 2 1 1 2 1 1 2 2 2 1 2 1 2 1 2 4 2 2 2 1 1 2 1 1 2 2 1 1 4 2 2 2 2 1 2 1 1 2 S S S S S P:y S S S S P:y P:x S S P:x P:x S S S P:z S P:z P:y P:x S P:y S S P:y S S P:x P:x P:y S P:x P:x P:y P:x 2.508 2.508 -6.615 -6.615 2.508 -5.256 -6.615 2.508 2.508 2.508 -7.106 4.785 -6.615 2.508 -5.256 7.935 5.334 2.508 2.508 4.785 -6.615 -5.256 -6.984 -7.106 -6.615 4.785 2.508 -6.615 -5.256 5.334 2.508 4.785 4.785 4.785 -6.615 4.785 -5.256 -7.106 4.785 0.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 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 0.67 1.33 1.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 0.00 26 27 26 27 35 20 35 36 37 34 11 14 34 30 20 6 5 32 33 23 36 23 4 11 33 20 39 37 23 2 28 24 22 21 32 19 24 10 15 H H H H H C H H H H N C H H C N S H H C H C S N H C H H C S H C C C H C C N C 0.113 0.00 128 A 12.43 6.69 5.45 4.80 4.60 4.31 4.10 3.93 3.49 3.49 3.14 3.08 2.89 2.70 2.64 2.33 2.31 -1.88 -1.79 1.77 1.66 1.59 1.52 -1.47 1.39 -1.26 1.21 1.17 -1.14 1.07 -1.06 1.03 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 2 2 1 1 2 1 2 2 P:z P:z S P:z P:z S P:z S P:x P:y P:x P:y P:z S P:z P:x P:x P:z P:x P:x P:y P:y P:y P:z S P:y P:x P:y P:x P:x P:z S -5.256 -7.106 2.508 -5.256 -7.106 2.508 -5.256 -6.615 -5.256 -5.256 -5.256 -5.256 -7.106 -6.615 -6.984 -7.106 -7.106 4.785 4.785 -5.256 -5.256 -7.106 -7.106 7.935 2.508 4.785 -5.256 -7.106 4.785 -5.256 7.935 2.508 0.67 1.00 0.00 0.67 1.00 0.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.33 1.00 1.00 0.00 0.00 0.67 0.67 1.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 14 7 28 17 9 29 18 28 14 20 24 14 6 29 2 7 13 14 14 23 24 7 11 9 39 20 25 13 21 17 10 34 C N H C N H C H C C C C N H S N N C C C C N N N H C C N C C N H 0.185 0.00 129 A 12.91 12.26 11.19 10.77 8.24 7.86 6.87 -4.63 3.93 -3.84 3.83 3.73 2.92 -2.78 -2.75 -2.69 2.31 2.28 2.27 2.09 2.08 -1.84 1.78 1.73 1.67 1.51 1.51 1.43 1.30 1.25 -1.25 1.22 1.08 -1.05 -1.04 2 2 1 1 2 1 1 2 1 2 2 2 1 4 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 3 S S S S S P:z S P:z P:z P:z S S P:z S P:x P:x S P:z P:x S P:x P:z P:z S P:z P:y P:y P:z P:z S P:z P:x S P:y P:z 2.508 2.508 -6.615 -6.615 2.508 -5.256 -6.615 4.785 -7.106 7.935 2.508 2.508 -5.256 5.334 4.785 4.785 2.508 -7.106 -5.256 -6.615 -5.256 -5.256 -5.256 -6.615 -6.984 -5.256 -5.256 -5.256 -7.106 -6.615 4.785 -7.106 2.508 4.785 3.656 0.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.33 0.67 0.67 0.67 1.00 1.00 0.00 1.00 0.00 0.00 0.00 29 28 28 29 35 14 35 20 7 10 39 36 18 5 22 21 34 9 23 39 14 20 19 34 2 20 14 17 6 36 14 7 33 20 4 H H H H H C H C N N H H C S C C H N C H C C C H S C C C N H C N H C S 0.403 0.00 130 A 21.05 18.11 15.07 -13.63 9.79 9.10 8.40 7.08 6.01 5.86 -5.27 4.25 -3.90 3.83 -3.66 2.76 2.64 -2.58 -2.41 2.17 -2.16 -2.07 1.80 1.70 1.66 -1.60 1.59 1.57 -1.53 1.41 1.40 1.38 -1.34 1.32 1.31 1.28 1.16 1.08 1.07 1.06 -1.02 2 2 2 4 1 1 1 2 1 2 2 3 2 2 2 1 2 1 2 2 2 4 1 1 2 2 1 2 2 1 3 2 2 1 1 1 5 2 1 1 2 S S S S S S S S S S P:y P:y P:x S P:y S S P:y P:y S P:x S S P:x S P:z P:z P:y P:z S S S P:x S P:x P:y S P:x S S P:y 2.508 2.508 2.508 5.334 -6.615 -6.615 -6.615 2.508 -6.615 2.508 4.785 3.656 4.785 2.508 4.785 -6.615 2.508 -5.256 4.785 2.508 4.785 5.334 -6.615 -5.256 2.508 4.785 -5.256 4.785 4.785 -6.615 -17.248 2.508 7.935 -6.615 -5.256 -5.256 1.214 4.785 -6.615 -6.615 4.785 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.67 0.00 0.00 0.67 0.00 0.00 1.00 2.00 0.00 0.00 1.00 0.67 0.67 0.00 0.00 1.00 1.00 0.00 31 34 32 3 34 31 32 30 27 27 15 3 19 36 16 30 37 15 18 39 14 5 26 19 35 19 17 17 16 36 3 26 6 35 17 19 1 15 28 37 21 H H H S H H H H H H C S C H C H H C C H C S H C H C C C C H S H N H C C Mn C H H C 0.494 0.00 131 A 42.31 33.89 -17.03 9.55 5.94 5.48 5.16 4.68 -4.36 4.20 -3.16 -3.08 3.01 3.00 2.80 -2.76 -2.28 2.13 2.11 1.91 1.74 1.73 -1.57 -1.57 -1.51 1.36 -1.35 -1.29 -1.24 -1.21 1.16 -1.04 2 1 2 2 1 1 2 2 3 1 3 2 1 2 1 3 2 1 5 2 1 2 2 2 3 1 3 2 2 2 4 4 S S P:z S S S S S P:z S S P:z S S P:z S P:x S S P:z P:x S P:z P:z S P:y P:x P:x P:x P:x S S 2.508 -6.615 4.785 2.508 -6.615 -6.615 2.508 2.508 3.656 -6.615 10.220 4.785 -6.615 2.508 -5.256 10.220 4.785 -6.615 1.214 -6.984 -5.256 2.508 4.785 4.785 41.177 -7.106 3.656 4.785 4.785 4.785 -5.116 5.334 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 1.33 0.67 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 39 39 25 38 38 35 34 35 5 34 25 23 26 26 25 24 19 27 1 5 23 27 21 22 39 11 2 21 14 22 1 5 H H C H H H H H S H C C H H C C C H Mn S C H C C H N S C C C Mn S 0.660 0.00 132 A 20.11 19.14 -8.89 6.59 5.85 5.03 4.28 -4.15 -3.77 3.75 -3.60 3.48 3.31 3.06 2.60 2.49 2.40 2.31 -2.23 2.04 2.01 2.01 1.99 1.98 1.98 1.69 -1.69 1.65 1.62 1.58 -1.58 1.57 -1.52 1.51 1.46 1.45 -1.40 1.39 1.39 1.33 -1.28 1.19 -1.19 1.06 1 2 2 2 1 2 1 2 3 2 4 2 2 1 1 1 3 1 2 1 1 1 2 1 2 3 2 1 2 1 2 2 2 2 1 1 3 4 1 2 2 1 2 2 S S P:x S P:x S S P:x P:x S S S S S S P:y P:y P:x P:x P:x S P:y S S P:x S P:y P:x P:y S P:y S P:y S P:x S S S P:y P:y P:z S P:x P:z -6.615 2.508 4.785 2.508 -5.256 2.508 -6.615 4.785 3.656 2.508 5.334 2.508 2.508 -6.615 -6.615 -5.256 3.656 -5.256 4.785 -5.256 -6.615 -5.256 2.508 -6.615 -6.984 -17.248 4.785 -7.106 -6.984 -6.615 4.785 2.508 4.785 2.508 -7.106 -6.615 10.220 -5.116 -7.106 -6.984 4.785 -6.615 7.935 -6.984 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.67 0.00 0.67 1.00 0.67 0.00 1.00 1.33 2.00 0.00 1.00 1.33 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 2.00 1.00 1.33 0.00 1.00 0.00 1.33 34 34 19 36 23 31 27 17 3 32 5 30 27 29 31 21 5 17 23 21 30 25 37 36 3 5 15 13 5 28 16 33 22 29 12 32 19 1 13 4 19 33 10 3 H H C H C H H C S H S H H H H C S C C C H C H H S S C N S H C H C H N H C Mn N S C H N S 0.730 0.00 133 A 12.98 9.76 7.01 6.46 -4.84 4.77 4.36 4.27 4.10 3.99 3.63 3.59 -3.13 2.99 2.82 2.63 2.59 2.50 -2.49 2.42 -2.28 2.23 -2.14 2.03 2.01 2.01 1.99 1.94 1.86 1.81 1.65 1.65 1.63 1.61 1.57 1.53 1.42 -1.38 1.27 1.23 1.23 -1.23 1.21 -1.12 1.06 -1.05 -1.04 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 2 2 1 2 2 2 1 4 3 1 2 1 1 1 1 2 1 1 1 1 1 1 3 1 2 2 2 3 2 1 2 2 S S P:y P:y P:y P:z P:y P:y P:x P:x S P:y P:z P:y S P:x S S S S P:y P:z S P:x P:x S P:x P:x S S P:z P:z P:x S P:z P:z D:xz P:z P:z S S P:x S P:z P:z P:y P:x -6.615 2.508 -5.256 -5.256 4.785 -5.256 -7.106 -7.106 -7.106 -5.256 -6.615 -5.256 4.785 -7.106 2.508 -6.984 2.508 -6.615 2.508 2.508 4.785 -5.256 5.334 3.656 -7.106 2.508 -5.256 -5.256 -6.615 -6.615 -6.984 -5.256 -7.106 -6.615 -7.106 -5.256 11.731 3.656 -7.106 -13.850 2.508 7.935 -17.248 4.785 -5.256 7.935 4.785 1.00 0.00 0.67 0.67 0.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.00 1.00 0.00 1.33 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.67 0.67 1.00 1.00 1.33 0.67 1.00 1.00 1.00 0.67 0.00 0.00 1.00 2.00 0.00 0.00 2.00 0.00 0.67 0.00 0.00 36 36 21 23 21 23 12 11 12 21 39 20 23 13 38 5 39 34 35 34 22 17 5 5 13 29 23 24 32 38 5 15 11 29 7 14 5 5 8 23 37 12 5 22 22 13 19 H H C C C C N N N C H C C N H S H H H H C C S S N H C C H H S C N H N C S S N C H N S C C N C 0.825 0.00 134 A 17.39 10.50 9.32 -6.74 5.59 4.98 4.37 4.05 3.24 3.13 3.12 3.11 2.66 2.56 2.50 -2.31 2.01 2.00 1.87 -1.76 1.51 1.50 -1.45 -1.35 1.34 -1.23 1.16 1.13 1.12 1.09 -1.06 1.06 1.00 1 1 2 2 2 1 2 1 2 2 2 2 1 2 1 3 2 3 1 2 2 1 2 2 1 2 2 1 3 1 2 1 1 S S P:x P:x S S P:y S S P:z P:y S P:y S P:x S S P:z S P:z S P:y P:y P:x P:z P:x S D:xz P:y S P:y S P:y -6.615 -6.615 -6.984 7.935 2.508 -6.615 -6.984 -6.615 2.508 -6.984 -6.984 -13.850 -5.256 2.508 -7.106 10.220 2.508 3.656 -6.615 4.785 2.508 -7.106 7.935 4.785 -5.256 4.785 2.508 11.731 -0.794 -6.615 7.935 -6.615 -7.106 1.00 1.00 1.33 0.00 0.00 1.00 1.33 1.00 0.00 1.33 1.33 2.00 0.67 0.00 1.00 0.00 0.00 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 29 28 4 10 29 26 2 34 37 4 4 20 20 34 10 20 31 4 37 22 26 12 6 19 17 20 28 4 1 35 10 32 11 H H S N H H S H H S S C C H N C H S H C H N N C C C H S Mn H N H N 0.897 0.00 135 A 18.10 12.08 10.32 -6.49 4.77 3.27 -3.22 3.22 -3.21 -3.14 3.09 2.81 2.77 2.65 2.38 2.21 2.14 2.10 -1.75 1.58 1.50 1.49 1.49 1.47 1.43 1.42 1.31 -1.25 1.24 1.22 1.22 1.01 1 1 2 2 2 1 2 1 4 2 2 2 1 2 1 1 2 2 3 1 1 1 3 3 2 3 1 2 1 2 2 3 S S P:y P:y S P:y P:x S S P:z S S S P:x S P:z S P:z S P:z P:z P:y P:x S P:y P:y P:y P:y S S S S -6.615 -6.615 -6.984 7.935 2.508 -5.256 4.785 -6.615 5.334 7.935 2.508 -13.850 -6.615 -6.984 -6.615 -5.256 2.508 -6.984 10.220 -7.106 -7.106 -5.256 3.656 -17.248 -6.984 3.656 -5.256 4.785 -6.615 2.508 2.508 -17.248 1.00 1.00 1.33 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 2.00 1.00 1.33 1.00 0.67 0.00 1.33 0.00 1.00 1.00 0.67 0.00 2.00 1.33 0.00 0.67 0.00 1.00 0.00 0.00 2.00 27 26 2 6 27 14 16 31 3 6 26 14 32 2 29 15 30 2 14 6 8 19 2 3 3 3 17 14 28 32 31 2 H H S N H C C H S N H C H S H C H S C N N C S S S S C C H H H S 1.010 0.00 136 A 12.42 8.77 7.35 6.19 5.59 5.37 4.71 3.97 3.73 3.72 3.38 -3.18 2.80 2.58 2.41 2.36 -2.15 1.99 1.98 -1.92 1.91 -1.89 -1.88 1.77 1.74 -1.68 1.49 1.46 -1.46 1.39 1.38 1.37 -1.21 -1.20 1.14 1.11 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 1 2 2 1 1 2 1 1 2 1 1 2 2 2 1 1 P:z P:z P:z P:z S P:z S P:x P:z S P:x P:z P:z S P:x S P:z P:y P:y P:z P:y P:x S S P:x P:z P:x P:x P:z S P:y P:z P:x P:y S P:y -5.256 -5.256 -7.106 -7.106 -6.615 -7.106 -6.615 -5.256 -5.256 -6.615 -5.256 4.785 -5.256 -6.615 -7.106 2.508 4.785 -6.984 -6.984 7.935 -5.256 7.935 2.508 -6.615 -7.106 7.935 -7.106 -5.256 4.785 -6.615 -5.256 -6.984 4.785 7.935 -6.615 -7.106 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.00 0.67 1.00 1.00 0.00 0.00 1.33 1.33 0.00 0.67 0.00 0.00 1.00 1.00 0.00 1.00 0.67 0.00 1.00 0.67 1.33 0.00 0.00 1.00 1.00 15 17 8 9 29 7 32 17 14 28 15 15 18 27 8 29 17 2 4 9 17 10 32 30 7 8 9 14 14 26 15 3 17 6 31 9 C C N N H N H C C H C C C H N H C S S N C N H H N N N C C H C S C N H N 1.218 0.00 137 A 17.02 16.78 8.37 8.00 6.96 4.76 -4.59 3.89 3.82 3.26 3.21 -3.18 -2.95 -2.94 2.92 2.86 2.81 -2.63 2.52 -2.35 -2.32 2.24 2.18 2.10 2.07 2.00 1.91 -1.84 1.78 -1.61 1.45 1.44 -1.39 1.13 1.03 5 4 2 1 1 1 4 2 1 2 3 2 2 2 2 1 2 2 2 4 4 2 2 3 1 1 2 2 2 2 1 1 2 3 2 S S S S S S S S S P:y S P:x P:x P:z S S S P:z P:x S S P:x S P:y P:x P:y S P:y S P:y S S P:x S S 1.214 -5.116 2.508 -6.615 -6.615 -6.615 5.334 2.508 -6.615 -6.984 -17.248 4.785 4.785 4.785 -13.850 -6.615 -13.850 4.785 -6.984 5.334 5.334 -6.984 2.508 3.656 -5.256 -5.256 2.508 4.785 -13.850 4.785 -6.615 -6.615 4.785 -17.248 2.508 0.00 2.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.33 2.00 0.00 0.00 0.00 2.00 1.00 2.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 0.67 0.67 0.00 0.00 2.00 0.00 1.00 1.00 0.00 2.00 0.00 1 1 35 39 35 34 5 38 38 5 5 24 23 22 23 33 20 25 4 2 4 5 34 5 23 25 39 18 25 24 26 29 22 4 37 Mn Mn H H H H S H H S S C C C C H C C S S S S H S C C H C C C H H C S H 1.294 0.00 138 A 19.41 -9.06 9.04 8.93 7.15 7.11 6.81 -6.35 6.11 6.02 5.36 4.45 4.24 -4.03 3.82 3.68 3.62 -3.31 -3.18 3.14 3.11 2.84 2.17 -2.08 2.02 2.01 -1.98 1.83 1.79 -1.78 -1.70 -1.67 1.66 1.63 1.62 -1.52 1.52 -1.45 -1.31 1.20 -1.11 1.05 -1.02 1.01 -1.01 1.01 5 2 2 4 1 1 2 2 2 1 2 1 3 2 3 1 2 2 4 1 1 1 3 4 3 2 2 1 2 2 2 2 3 1 2 2 1 2 2 1 2 3 2 2 4 1 S P:z S S S S S P:x S S S S P:y P:y P:y S S P:y S S S P:y P:x S P:z P:y P:z P:y S P:x P:y P:y S P:z P:y P:z P:x P:x P:x S P:y P:x P:z S S S 1.214 4.785 2.508 -5.116 -6.615 -6.615 2.508 4.785 2.508 -6.615 2.508 -6.615 3.656 4.785 3.656 -6.615 2.508 4.785 5.334 -6.615 -6.615 -5.256 3.656 5.334 3.656 -6.984 4.785 -5.256 2.508 4.785 4.785 7.935 -17.248 -5.256 -6.984 4.785 -5.256 4.785 7.935 -6.615 4.785 3.656 4.785 2.508 5.334 -6.615 0.00 0.00 0.00 2.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 1.33 0.00 0.67 0.00 0.00 0.00 0.00 2.00 0.67 1.33 0.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1 25 38 1 34 39 39 19 34 26 33 28 5 24 3 38 35 18 5 35 33 25 5 3 5 5 19 19 32 16 22 6 5 25 3 22 19 24 10 32 14 3 18 30 4 31 Mn C H Mn H H H C H H H H S C S H H C S H H C S S S S C C H C C N S C S C C C N H C S C H S H 1.322 0.00 139 A 9.80 8.54 -7.79 7.36 -7.13 7.05 6.94 5.58 5.57 4.81 4.77 4.69 4.62 4.39 4.10 3.89 -3.52 3.31 2.93 -2.70 2.31 2.28 2.13 -1.98 -1.92 1.89 1.86 1.86 -1.63 1.59 1.54 -1.51 1.47 -1.32 1.30 1.26 -1.18 1.18 1.05 1.04 2 2 4 1 2 4 2 1 1 2 3 3 3 5 3 2 4 2 1 2 2 3 1 3 2 3 1 2 3 2 2 4 2 3 1 3 2 2 1 2 S S S S P:x S P:y S P:y P:y P:y P:y S S P:x S S S P:y S S P:x P:z S P:y S P:x P:y S S P:y S P:z S S S P:y S P:y S 2.508 2.508 5.334 -6.615 4.785 -5.116 -6.984 -6.615 -5.256 -6.984 3.656 3.656 -17.248 1.214 3.656 -13.850 5.334 -13.850 -5.256 2.508 2.508 3.656 -5.256 10.220 4.785 -17.248 -5.256 4.785 10.220 -13.850 -6.984 5.334 -6.984 10.220 -6.615 -17.248 7.935 2.508 -7.106 2.508 0.00 0.00 0.00 1.00 0.00 2.00 1.33 1.00 0.67 1.33 0.00 0.00 2.00 0.00 0.00 2.00 0.00 2.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 2.00 0.67 0.00 0.00 2.00 1.33 0.00 1.33 0.00 1.00 2.00 0.00 0.00 1.00 0.00 30 32 3 30 16 1 3 32 19 2 2 3 3 1 5 14 2 17 14 31 37 3 17 14 15 2 16 19 17 19 5 5 2 23 31 5 7 27 7 39 H H S H C Mn S H C S S S S Mn S C S C C H H S C C C S C C C C S S S C H S N H N H 1.578 0.00 140 A 22.94 21.21 -11.01 6.30 5.98 5.19 5.13 5.09 -4.20 4.16 -3.97 -3.85 3.82 3.79 3.51 2.72 2.65 2.57 2.15 1.99 1.98 1.95 1.86 -1.82 -1.65 1.59 1.58 1.57 -1.52 -1.52 1.50 1.38 1.37 1.37 -1.32 1.31 1.30 1.27 1.24 1.22 -1.19 -1.12 -1.12 1.02 1.02 1 2 2 2 1 2 2 1 4 2 2 2 1 2 2 3 1 2 2 3 1 2 1 2 3 1 1 2 2 2 1 3 2 2 3 1 4 1 1 2 2 2 2 2 5 S S P:y S S P:x S S S S P:z P:x S S S P:x P:x P:z P:z S P:y S S P:z S S S P:y P:y P:x P:z P:y P:y P:y S P:x S S P:z S P:z P:y P:x S S -6.615 2.508 4.785 2.508 -6.615 -6.984 2.508 -6.615 5.334 2.508 4.785 4.785 -6.615 2.508 -13.850 3.656 -5.256 4.785 4.785 -17.248 -5.256 -13.850 -6.615 4.785 10.220 -6.615 -6.615 -6.984 4.785 4.785 -5.256 3.656 4.785 4.785 10.220 -5.256 -5.116 -6.615 -5.256 2.508 4.785 4.785 7.935 2.508 1.214 1.00 0.00 0.00 0.00 1.00 1.33 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.67 0.00 0.00 2.00 0.67 2.00 1.00 0.00 0.00 1.00 1.00 1.33 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.67 2.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 38 38 24 32 37 4 37 39 4 29 16 24 32 30 20 4 22 15 14 4 20 24 30 24 24 33 28 4 16 22 15 4 22 25 20 20 1 29 20 28 25 18 10 33 1 H H C H H S H H S H C C H H C S C C C S C C H C C H H S C C C S C C C C Mn H C H C C N H Mn 1.721 0.00 141 A 20.78 13.61 10.85 7.85 6.80 6.32 -5.87 5.80 5.58 -5.34 5.16 -3.87 3.62 -3.55 3.49 -3.24 3.14 2.39 2.38 2.37 -1.96 1.89 1.82 1.70 -1.61 1.61 1.52 -1.41 -1.40 1.39 1.36 1.28 -1.28 -1.26 1.25 -1.19 -1.14 1.11 -1.08 1.08 1.03 2 1 1 2 2 1 2 2 1 2 1 2 2 2 3 2 1 2 1 1 4 2 1 1 2 2 2 2 3 1 3 2 2 2 1 1 2 2 2 2 2 S S S S S S P:y S S P:y S P:x S P:z P:x P:y S P:x S S S P:y S S P:x P:y P:x P:y P:y P:x S S P:z P:y P:x P:y P:z S P:y P:z S 2.508 -6.615 -6.615 2.508 2.508 -6.615 4.785 2.508 -6.615 4.785 -6.615 4.785 2.508 4.785 3.656 4.785 -6.615 4.785 -6.615 -6.615 5.334 -6.984 -6.615 -6.615 4.785 -6.984 -6.984 4.785 3.656 -5.256 -17.248 -13.850 4.785 7.935 -5.256 -5.256 4.785 2.508 7.935 4.785 -13.850 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.33 1.00 1.00 0.00 1.33 1.33 0.00 0.00 0.67 2.00 2.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 2.00 37 37 33 32 33 32 22 36 34 18 38 22 38 16 5 24 27 21 39 35 5 3 26 36 16 5 5 21 5 25 5 23 25 11 22 22 19 27 6 15 19 H H H H H H C H H C H C H C S C H C H H S S H H C S S C S C S C C N C C C H N C C 1.879 0.00 142 A 8.62 6.73 6.16 5.10 5.06 4.36 3.82 -3.79 3.78 3.71 3.68 -3.64 3.61 3.05 -2.86 2.51 2.42 2.16 2.12 2.12 2.03 2.00 1.97 1.97 1.90 1.86 -1.79 -1.76 -1.69 1.63 1.62 -1.61 1.57 1.52 1.50 1.46 1.44 -1.43 1.40 1.39 1.38 1.38 1.35 1.35 1.28 1.22 1.19 1.18 1.14 -1.07 -1.05 -1.05 1.03 1.02 1.00 1 1 1 1 3 2 3 2 2 2 2 2 2 2 4 1 2 1 1 1 2 2 2 2 2 1 4 2 4 1 2 2 3 2 3 1 1 3 2 2 3 2 1 2 1 2 3 2 1 3 3 3 2 1 1 S S S S P:y S P:x P:y S P:y P:x P:x S S S S S P:y P:y P:x S S P:y S S P:y S P:z S S P:z P:x P:z P:y S P:z P:y S P:y S P:y P:y S S S P:y S S P:x S P:z S P:z S P:x -6.615 -6.615 -6.615 -6.615 3.656 2.508 3.656 7.935 2.508 -6.984 -6.984 7.935 2.508 2.508 5.334 -6.615 -13.850 -5.256 -5.256 -5.256 2.508 2.508 -6.984 2.508 2.508 -5.256 5.334 7.935 5.334 -6.615 4.785 4.785 3.656 -6.984 -17.248 -5.256 -7.106 10.220 4.785 -13.850 3.656 4.785 -6.615 2.508 -6.615 4.785 -17.248 -13.850 -7.106 10.220 3.656 10.220 -6.984 -6.615 -5.256 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 1.00 2.00 0.67 0.67 0.67 0.00 0.00 1.33 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 2.00 0.67 1.00 0.00 0.00 2.00 0.00 0.00 1.00 0.00 1.00 0.00 2.00 2.00 1.00 0.00 0.00 0.00 1.33 1.00 0.67 27 26 28 29 2 29 4 6 26 2 4 10 31 27 4 38 20 14 19 20 37 36 4 33 28 25 5 6 2 31 21 19 2 3 4 20 6 14 22 14 4 25 34 38 37 19 2 24 10 20 4 22 4 36 19 H H H H S H S N H S S N H H S H C C C C H H S H H C S N S H C C S S S C N C C C S C H H H C S C N C S C S H C 2.109 0.00 143 A 16.72 -15.62 13.55 11.72 10.87 10.19 5.15 -5.09 4.81 3.76 3.07 2.76 2.75 -2.54 2.05 2.04 1.86 1.61 1.57 1.53 -1.47 1.46 1.40 1.37 -1.34 1.19 1.19 1.16 1.14 1.14 -1.13 1.10 -1.09 1.09 1.05 1.05 -1.03 1.03 2 2 1 1 2 1 2 2 1 2 3 1 2 2 1 1 1 1 1 2 2 1 3 3 4 2 3 2 2 1 2 1 2 1 2 2 2 1 S P:z S S S S S P:z S S P:z S P:z P:x P:z S P:z S P:z P:y S P:x S P:x S S S S P:y S P:y P:x P:y P:y P:x P:x P:x P:y 2.508 4.785 -6.615 -6.615 2.508 -6.615 2.508 4.785 -6.615 2.508 3.656 -6.615 4.785 4.785 -5.256 -6.615 -5.256 -6.615 -5.256 -6.984 2.508 -5.256 41.177 3.656 5.334 2.508 41.177 2.508 4.785 -6.615 4.785 -5.256 4.785 -5.256 -6.984 4.785 4.785 -5.256 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.67 1.00 0.67 1.33 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.67 1.33 0.00 0.00 0.67 30 16 30 32 32 36 36 22 37 31 3 38 15 16 22 31 16 29 15 5 37 25 32 5 3 33 30 29 15 26 24 22 25 19 4 21 17 23 H C H H H H H C H H S H C C C H C H C S H C H S S H H H C H C C C C S C C C 2.158 0.00 144 A 11.46 10.42 7.05 5.49 4.58 4.36 3.68 3.36 3.24 -3.23 3.22 3.10 3.09 3.00 2.99 2.96 -2.74 2.67 -2.57 2.30 2.20 2.08 2.02 1.91 1.81 1.79 1.69 1.67 1.65 1.61 -1.57 -1.45 -1.44 -1.41 1.27 -1.25 -1.24 1.21 -1.21 1.17 1.17 -1.17 1.15 -1.12 1.11 1.10 -1.08 1.06 1.05 -1.04 1.04 1.03 5 1 2 2 4 2 2 1 2 2 1 2 2 1 2 2 2 1 2 1 1 2 2 1 2 3 3 1 1 2 4 4 4 3 2 3 2 3 3 1 2 3 1 2 1 2 3 1 1 2 3 2 S S P:y S S S S P:y P:z P:z S P:x S S S P:x P:y S P:x S S S S S P:y P:x P:z P:x P:y S S S S S P:y S P:z S S P:x P:x S P:z S P:x P:x S P:y S P:z P:z P:z 1.214 -6.615 -6.984 2.508 -5.116 2.508 2.508 -5.256 4.785 4.785 -6.615 4.785 2.508 -6.615 2.508 4.785 4.785 -6.615 4.785 -6.615 -6.615 -13.850 -13.850 -6.615 4.785 3.656 3.656 -5.256 -5.256 2.508 5.334 5.334 5.334 10.220 4.785 10.220 4.785 -17.248 10.220 -5.256 4.785 10.220 -5.256 2.508 -5.256 -6.984 10.220 -5.256 -6.615 4.785 3.656 4.785 0.00 1.00 1.33 0.00 2.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 2.00 2.00 1.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.67 0.00 0.00 0.67 0.00 0.67 1.33 0.00 0.67 1.00 0.00 0.00 0.00 1 38 2 33 1 38 32 14 25 16 37 15 35 30 37 22 24 31 24 32 35 14 24 33 16 4 2 14 22 27 3 2 5 14 18 17 20 2 21 21 17 23 25 34 15 4 24 19 29 24 3 21 Mn H S H Mn H H C C C H C H H H C C H C H H C C H C S S C C H S S S C C C C S C C C C C H C S C C H C S C 2.270 0.00 145 A 26.07 18.04 -16.14 7.85 5.08 3.65 -3.22 3.18 2.53 2.50 -2.39 -2.30 2.27 2.21 2.15 2.05 2.04 1.84 1.78 1.68 1.50 1.38 1.34 1.33 1.28 1.27 1.25 1.19 1.19 1.16 1.07 1.06 1.06 -1.02 1 1 2 1 1 2 2 1 1 3 2 2 1 2 1 1 2 2 2 2 1 2 1 2 2 2 1 1 2 1 2 3 1 3 S S P:z P:z S S P:x S P:y P:x P:x P:z S P:y P:y P:x S S S P:y P:x P:y S S P:y S P:x D:z2 S P:z P:x S S S -6.615 -6.615 4.785 -5.256 -6.615 2.508 4.785 -6.615 -5.256 3.656 7.935 4.785 -6.615 4.785 -5.256 -5.256 2.508 -13.850 2.508 -6.984 -5.256 -6.984 -6.615 -13.850 4.785 2.508 -7.106 11.731 2.508 -5.256 -6.984 -17.248 -6.615 10.220 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.67 0.67 0.00 2.00 0.00 1.33 0.67 1.33 1.00 2.00 0.00 0.00 1.00 0.00 0.00 0.67 1.33 2.00 1.00 0.00 37 36 22 22 28 36 22 29 25 4 10 16 32 16 23 25 39 20 30 4 22 5 31 21 15 32 10 5 33 20 4 5 30 24 H H C C H H C H C S N C H C C C H C H S C S H C C H N S H C S S H C 2.349 0.00 146 A 26.94 24.28 -16.10 8.82 -7.78 6.20 5.55 4.79 4.76 4.61 3.95 3.81 3.46 2.83 2.48 2.34 -1.91 1.86 1.74 1.55 -1.45 -1.44 1.39 -1.24 1.21 1.11 -1.11 1.10 1.03 1 1 2 2 2 1 1 1 1 2 2 1 2 1 2 2 3 2 3 2 3 3 3 3 2 1 2 2 2 S S P:x S P:z P:y P:x P:z S P:y P:x P:y P:x P:y S P:y P:y P:z P:z S S S S P:x S P:y P:y S P:y -6.615 -6.615 4.785 2.508 4.785 -5.256 -5.256 -5.256 -6.615 -6.984 4.785 -5.256 4.785 -5.256 2.508 4.785 3.656 4.785 3.656 -13.850 14.174 10.220 -17.248 3.656 -18.727 10.954 4.785 2.508 4.785 1.00 1.00 0.00 0.00 0.00 0.67 0.67 0.67 1.00 1.33 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 2.00 0.00 2.00 0.00 0.00 0.00 0.00 31 30 16 31 16 19 16 16 26 3 17 17 15 15 34 15 3 19 3 15 9 18 3 3 8 31 16 33 24 H H C H C C C C H S C C C C H C S C S C N C S S N H C H C 2.609 0.00 147 A 29.27 11.16 8.81 6.04 5.92 4.68 4.36 3.65 3.51 -3.31 3.27 -3.18 -3.16 -2.88 2.42 2.27 2.26 -2.19 2.13 -2.12 2.03 2.02 1.99 -1.98 1.96 1.85 1.78 -1.78 1.76 1.74 -1.64 1.63 1.59 1.54 1.49 1.43 -1.43 -1.40 1.38 -1.33 1.32 -1.30 -1.30 -1.24 1.23 1.22 1.10 1.07 -1.05 1.03 1.02 1.02 4 2 1 2 2 2 2 2 3 4 2 3 2 3 1 2 2 3 2 3 3 1 2 2 2 2 1 3 1 3 5 2 1 2 1 2 2 3 2 2 2 3 6 2 2 2 1 2 2 1 2 1 S P:y P:y P:x P:x P:y P:x P:y P:x S P:z S P:y P:x S S S S P:x P:z P:y S S S P:x S P:x S S P:x S P:x P:y P:z S P:y P:y S P:x S P:y P:y S P:x P:y P:y P:x P:y P:z D:x2-y2 S P:x -5.116 4.785 -5.256 4.785 4.785 4.785 4.785 -6.984 3.656 5.334 4.785 10.220 4.785 3.656 -6.615 2.508 -13.850 10.220 4.785 3.656 3.656 -6.615 2.508 -13.850 -6.984 -13.850 -5.256 10.220 -6.615 -0.794 1.214 4.785 -5.256 -6.984 -6.615 4.785 7.935 10.220 4.785 2.508 4.785 3.656 15.163 7.935 7.935 4.785 -5.256 4.785 4.785 11.731 -13.850 -5.256 2.00 0.00 0.67 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 1.33 2.00 0.67 0.00 1.00 0.00 0.00 0.00 0.67 1.33 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 2.00 0.67 1 16 16 22 15 18 17 2 5 3 16 15 15 2 27 33 14 17 21 4 4 34 27 17 2 15 15 21 38 1 1 16 15 4 26 14 9 14 20 34 24 2 1 9 8 22 17 23 20 2 16 21 Mn C C C C C C S S S C C C S H H C C C S S H H C S C C C H Mn Mn C C S H C N C C H C S Mn N N C C C C S C C 2.681 0.00 148 A 39.04 13.83 7.39 6.14 5.90 5.34 5.25 -4.80 -4.53 3.88 -3.67 3.39 3.37 2.98 2.93 2.82 2.80 2.67 -2.66 -2.60 -2.54 -2.42 2.20 2.18 1.84 1.74 -1.73 -1.57 1.57 1.56 1.55 -1.50 1.48 1.36 -1.35 -1.33 -1.25 -1.25 -1.24 -1.21 1.17 -1.15 1.14 -1.13 1.12 1.12 -1.09 1.07 -1.07 -1.07 1.06 1.05 1.04 -1.01 -1.01 1.01 -1.00 4 2 2 1 2 2 1 2 5 2 2 1 3 1 1 1 2 1 3 2 2 3 1 2 2 2 3 4 1 1 2 2 2 2 2 4 3 2 2 3 1 2 1 3 1 2 1 1 2 6 1 1 1 2 2 2 3 S P:x S P:y P:z S S S S P:z P:y S P:x P:z S S P:y P:x P:z P:z P:x S S P:y P:x S S S P:x S S S P:y P:z S S P:y P:y P:x P:z P:z P:x P:x S D:xy P:x P:y S P:z S P:x P:y P:y P:y P:y S S -5.116 4.785 2.508 -5.256 4.785 2.508 -6.615 2.508 1.214 4.785 4.785 -6.615 3.656 -5.256 -6.615 -6.615 4.785 -5.256 3.656 4.785 7.935 10.220 -6.615 4.785 4.785 2.508 10.220 5.334 -5.256 -6.615 -13.850 -13.850 4.785 -6.984 -13.850 5.334 3.656 4.785 4.785 3.656 -5.256 4.785 -5.256 14.174 11.731 4.785 -5.256 -6.615 4.785 15.163 -5.256 -5.256 -5.256 4.785 7.935 2.508 10.220 2.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 2.00 2.00 0.00 1.33 2.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.67 0.67 0.67 0.00 0.00 0.00 0.00 1 22 38 22 21 35 39 39 1 23 21 35 5 21 33 36 16 22 4 25 13 21 38 24 24 36 23 5 24 29 21 23 15 4 25 4 4 22 18 2 23 21 21 8 5 19 21 30 22 1 23 16 15 18 13 30 15 Mn C H C C H H H Mn C C H S C H H C C S C N C H C C H C S C H C C C S C S S C C S C C C N S C C H C Mn C C C C N H C -20.975 1.00 56 A 19.50 15.55 9.53 9.33 4.27 4.15 3.47 3.31 3.09 3.01 2.84 2.82 2.65 2.26 2.14 2.13 1.73 1.55 2 2 2 1 1 2 2 1 2 1 2 1 2 2 1 1 1 1 S S S P:z P:z S S P:x S S S P:z S S P:x P:x S P:z -13.850 -18.727 -18.727 -7.106 -5.256 -13.850 -13.850 -7.106 -13.850 -6.615 -13.850 -5.256 -13.850 -18.727 -5.256 -7.106 -6.615 -7.106 2.00 2.00 2.00 1.00 0.67 2.00 2.00 1.00 2.00 1.00 2.00 0.67 2.00 2.00 0.67 1.00 1.00 1.00 21 11 10 12 20 23 22 12 24 29 20 23 25 12 20 11 28 13 C N N N C C C N C H C C C N C N H N -20.829 1.00 57 A 19.70 15.15 8.55 8.06 4.57 3.73 3.54 3.51 3.47 3.16 3.12 2.78 2.59 2.40 1.97 1.95 1.58 1.47 1.06 1.02 2 2 2 1 2 1 2 1 2 2 2 1 1 2 1 1 1 1 1 1 S S S P:x S P:x S P:z S S S S P:x S P:y P:z S P:x S P:y -13.850 -18.727 -18.727 -7.106 -13.850 -5.256 -13.850 -7.106 -13.850 -13.850 -13.850 -6.615 -5.256 -18.727 -7.106 -5.256 -6.615 -7.106 -6.615 -5.256 2.00 2.00 2.00 1.00 2.00 0.67 2.00 1.00 2.00 2.00 2.00 1.00 0.67 2.00 1.00 0.67 1.00 1.00 1.00 0.67 15 7 6 8 17 14 16 8 18 19 14 27 17 8 7 14 26 9 31 16 C N N N C C C N C C C H C N N C H N H C -20.430 1.00 58 A 42.88 16.99 15.04 4.31 4.05 3.68 2.65 1.60 1.09 1.06 3 2 2 1 1 1 1 1 2 1 S S S P:y P:x P:z S P:y P:y P:x -17.248 -18.727 -13.850 -5.256 -5.256 -5.256 -6.615 -5.256 -6.984 -5.256 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 1.33 0.67 5 13 25 23 23 24 39 25 5 24 S N C C C C H C S C -20.341 1.00 59 A 41.76 17.35 15.54 6.90 3.36 2.79 2.05 1.54 1.50 1.26 -1.05 -1.02 3 2 2 1 1 1 1 2 1 1 2 2 S S S P:y P:x S P:y P:y P:z P:z P:y P:y -17.248 -18.727 -13.850 -5.256 -5.256 -6.615 -5.256 -6.984 -5.256 -5.256 4.785 4.785 2.00 2.00 2.00 0.67 0.67 1.00 0.67 1.33 0.67 0.67 0.00 0.00 3 9 19 17 18 34 19 3 17 18 17 18 S N C C C H C S C C C C -18.958 1.00 60 A 15.06 13.28 11.84 5.23 4.95 4.36 4.08 3.66 3.52 2.99 2.78 2.74 2.61 1.95 1.95 1.90 1.60 1.28 1.22 1.17 1.15 1.02 2 2 2 2 1 1 2 3 1 2 1 1 2 2 3 1 1 1 1 1 1 1 S S S S P:z P:z S S S P:z P:y S S S S P:z P:x P:y P:x S P:x P:z -13.850 -13.850 -13.850 -18.727 -5.256 -7.106 -13.850 -17.248 -6.615 -6.984 -7.106 -6.615 -18.727 -18.727 -17.248 -7.106 -7.106 -5.256 -5.256 -6.615 -5.256 -5.256 2.00 2.00 2.00 2.00 0.67 1.00 2.00 2.00 1.00 1.33 1.00 1.00 2.00 2.00 2.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 24 23 25 12 21 13 20 5 38 5 13 39 10 11 4 11 11 25 21 29 25 20 C C C N C N C S H S N H N N S N N C C H C C -18.910 1.00 61 A 15.21 12.69 11.45 5.20 4.56 4.43 4.39 3.72 3.70 3.45 2.73 2.60 2.53 2.45 2.30 1.90 1.73 1.37 1.25 1.24 2 2 2 2 3 2 1 1 1 1 2 1 2 3 1 2 1 1 1 1 S S S S S S P:x P:x S P:y S S P:x S P:y S P:x P:z P:z S -13.850 -13.850 -13.850 -18.727 -17.248 -13.850 -5.256 -7.106 -6.615 -7.106 -18.727 -6.615 -6.984 -17.248 -5.256 -18.727 -7.106 -5.256 -7.106 -6.615 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 2.00 1.00 1.33 2.00 0.67 2.00 1.00 0.67 1.00 1.00 18 17 19 8 3 14 15 9 33 9 6 34 3 2 19 7 7 15 7 27 C C C N S C C N H N N H S S C N N C N H -18.208 1.00 62 A 29.04 9.47 9.22 9.12 5.22 4.72 4.67 4.19 3.75 3.62 1.56 1.47 1.40 1.34 1.15 -1.13 1.01 2 1 1 1 1 2 1 2 2 3 1 2 2 3 1 2 1 S S S S P:x S P:y S S S P:z S S S S P:y P:x -13.850 -6.615 -6.615 -6.615 -5.256 -13.850 -5.256 -13.850 -18.727 -17.248 -7.106 -13.850 -13.850 -17.248 -6.615 4.785 10.954 2.00 1.00 1.00 1.00 0.67 2.00 0.67 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 0.00 0.00 22 35 37 36 21 24 21 21 12 5 13 20 23 4 38 21 35 C H H H C C C C N S N C C S H C H -18.068 1.00 63 A 26.80 8.63 8.44 8.29 8.03 4.67 4.67 4.07 3.95 3.58 2.55 -1.71 1.39 1.26 1.17 1.16 1.12 1.10 2 1 1 1 1 2 2 3 3 2 2 2 1 1 1 2 1 2 S S S S P:y S S S S S S P:y P:y P:x P:y S S S -13.850 -6.615 -6.615 -6.615 -5.256 -13.850 -13.850 -17.248 -17.248 -18.727 -13.850 4.785 -5.256 -7.106 -7.106 -13.850 -6.615 -18.727 2.00 1.00 1.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00 2.00 1.00 2.00 16 32 30 31 15 15 18 2 3 8 14 15 19 9 9 17 33 6 C H H H C C C S S N C C C N N C H N -17.597 1.00 64 A 38.48 11.82 9.15 4.25 3.92 2.62 2.31 2.26 1.97 -1.90 1.88 1.70 1.61 1.58 1.29 1.20 1.14 1.08 1.05 1.03 1.02 3 3 1 2 2 2 1 1 1 2 1 2 1 1 2 2 4 1 2 1 2 S S P:y S S S S P:x P:y P:y P:z P:y P:x P:y S S S S S S S -17.248 -17.248 -5.256 -18.727 -13.850 -13.850 -6.615 -5.256 -7.106 4.785 -5.256 -6.984 -7.106 -5.256 -13.850 -18.727 -5.116 -6.615 -18.727 -6.615 -18.727 2.00 2.00 0.67 2.00 2.00 2.00 1.00 0.67 1.00 0.00 0.67 1.33 1.00 0.67 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2 4 14 7 14 16 26 20 6 14 14 2 8 15 20 8 1 30 11 32 6 S S C N C C H C N C C S N C C N Mn H N H N -17.533 1.00 65 A 40.81 10.45 7.97 5.07 3.76 2.61 2.58 2.44 1.82 1.47 1.36 1.15 1.15 1.11 1.10 1.09 -1.04 3 3 1 2 2 1 1 1 1 2 2 1 2 2 2 1 2 S S P:x S S P:y P:y S P:z P:x S P:x S S S P:z P:x -17.248 -17.248 -5.256 -13.850 -18.727 -5.256 -5.256 -6.615 -7.106 -6.984 -18.727 -7.106 -18.727 -13.850 -13.850 -7.106 4.785 2.00 2.00 0.67 2.00 2.00 0.67 0.67 1.00 1.00 1.33 2.00 1.00 2.00 2.00 2.00 1.00 0.00 4 2 20 20 11 14 20 28 12 4 10 10 7 22 14 10 20 S S C C N C C H N S N N N C C N C -16.001 1.00 66 A 8.51 7.58 5.69 5.42 5.20 5.19 4.69 4.68 3.66 3.62 3.19 3.15 3.06 3.00 2.60 2.16 1.96 1.82 1.80 1.58 1.56 1.41 1.37 1.35 1.31 1.25 1.10 1.10 1 1 3 1 2 3 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 P:z P:z S P:z S S S P:z P:z P:z S P:x S S S S P:x P:y S P:y P:x S P:y S S S P:z S -7.106 -5.256 -17.248 -7.106 -13.850 -17.248 -13.850 -5.256 -7.106 -5.256 -13.850 -5.256 -6.615 -6.615 -13.850 -13.850 -7.106 -5.256 -6.615 -5.256 -7.106 -18.727 -5.256 -6.615 -18.727 -6.615 -7.106 -13.850 1.00 0.67 2.00 1.00 2.00 2.00 2.00 0.67 1.00 0.67 2.00 0.67 1.00 1.00 2.00 2.00 1.00 0.67 1.00 0.67 1.00 2.00 0.67 1.00 2.00 1.00 1.00 2.00 11 23 5 12 25 4 21 24 10 21 23 20 29 39 20 22 11 25 37 21 10 12 20 35 13 36 13 24 N C S N C S C C N C C C H H C C N C H C N N C H N H N C -15.938 1.00 67 A 7.28 6.80 5.67 4.87 4.86 4.69 4.50 3.98 3.85 3.53 3.44 3.44 2.98 2.80 2.78 2.74 2.57 2.43 2.41 1.83 1.81 1.51 1.39 1.31 1.29 1.16 1.06 1.01 1 1 3 3 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 P:x P:x S S S P:x S P:x P:y S S P:x P:x P:z S S P:y P:y S S P:z S S S S P:x P:z P:z -7.106 -5.256 -17.248 -17.248 -13.850 -7.106 -13.850 -5.256 -5.256 -6.615 -13.850 -7.106 -5.256 -7.106 -6.615 -13.850 -5.256 -5.256 -13.850 -6.615 -7.106 -6.615 -6.615 -18.727 -18.727 -7.106 -5.256 -5.256 1.00 0.67 2.00 2.00 2.00 1.00 2.00 0.67 0.67 1.00 2.00 1.00 0.67 1.00 1.00 2.00 0.67 0.67 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 0.67 7 17 3 2 19 8 15 18 14 27 17 6 15 7 34 14 19 15 16 30 6 32 31 8 9 9 17 18 N C S S C N C C C H C N C N H C C C C H N H H N N N C C -14.808 1.00 68 A 10.01 9.19 8.72 7.89 7.56 6.88 6.49 6.46 4.24 3.84 2.40 1.78 1.61 1.59 1.42 1.40 1.37 1.20 1.16 1.04 1.02 2 1 1 2 1 1 1 2 1 3 1 1 1 1 1 2 2 1 1 2 1 S P:z S S S P:y P:y P:z P:x S P:x P:y P:z P:z P:x S P:y S S S P:x -13.850 -7.106 -6.615 -13.850 -6.615 -5.256 -7.106 -6.984 -5.256 -17.248 -5.256 -5.256 -5.256 -5.256 -7.106 -13.850 -6.984 -6.615 -6.615 -13.850 -5.256 2.00 1.00 1.00 2.00 1.00 0.67 1.00 1.33 0.67 2.00 0.67 0.67 0.67 0.67 1.00 2.00 1.33 1.00 1.00 2.00 0.67 25 13 39 24 38 23 13 5 23 5 24 24 25 24 13 22 5 37 35 21 25 C N H C H C N S C S C C C C N C S H H C C -14.750 1.00 69 A 10.23 10.00 8.92 8.49 8.20 8.15 8.09 5.94 3.62 3.18 1.71 1.55 1.47 1.37 1.31 1.29 1.16 1.13 1.02 2 1 1 1 1 2 1 2 3 1 2 2 2 1 1 1 1 1 1 S P:y S S P:y S P:x P:x S P:y P:y S P:y P:x P:z S S P:x P:y -13.850 -5.256 -6.615 -6.615 -7.106 -13.850 -7.106 -6.984 -17.248 -5.256 4.785 -13.850 -6.984 -5.256 -5.256 -6.615 -6.615 -5.256 -5.256 2.00 0.67 1.00 1.00 1.00 2.00 1.00 1.33 2.00 0.67 0.00 2.00 1.33 0.67 0.67 1.00 1.00 0.67 0.67 19 17 34 33 9 18 9 3 3 18 17 16 3 19 18 30 32 18 19 C C H H N C N S S C C C S C C H H C C -14.418 1.00 70 A 16.65 6.91 5.87 4.98 4.88 4.84 4.25 4.16 3.74 3.65 3.51 3.32 2.72 2.47 2.23 1.82 1.72 1.68 1.37 1.28 1.21 1.17 1 2 1 1 2 1 2 1 1 1 3 3 1 1 1 2 1 1 1 2 1 1 P:z S P:z P:z P:z S S P:z P:y P:z S S P:z S P:x S P:x P:x S S P:y P:y -7.106 -13.850 -5.256 -7.106 -6.984 -6.615 -13.850 -5.256 -5.256 -5.256 -17.248 -17.248 -7.106 -6.615 -5.256 -18.727 -5.256 -7.106 -6.615 -13.850 -5.256 -5.256 1.00 2.00 0.67 1.00 1.33 1.00 2.00 0.67 0.67 0.67 2.00 2.00 1.00 1.00 0.67 2.00 0.67 1.00 1.00 2.00 0.67 0.67 10 23 21 12 5 29 20 20 25 24 5 4 11 28 25 13 21 12 38 24 23 20 N C C N S H C C C C S S N H C N C N H C C C -14.390 1.00 71 A 14.43 6.66 5.79 5.44 5.17 4.24 4.15 3.91 3.84 3.61 3.57 3.17 3.10 2.25 1.92 1.89 1.77 1.68 1.64 1.34 1.31 1.28 1.08 1.04 1 2 1 1 1 1 2 1 2 3 3 1 1 1 1 1 1 2 1 1 1 1 2 2 P:x S S P:x P:y P:x S P:x P:x S S P:z P:x S P:x P:z P:z S P:y S P:y P:y S S -7.106 -13.850 -6.615 -5.256 -5.256 -5.256 -13.850 -7.106 -6.984 -17.248 -17.248 -7.106 -5.256 -6.615 -7.106 -7.106 -5.256 -18.727 -5.256 -6.615 -5.256 -7.106 -18.727 -13.850 1.00 2.00 1.00 0.67 0.67 0.67 2.00 1.00 1.33 2.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 0.67 1.00 0.67 1.00 2.00 2.00 6 17 27 15 19 14 14 8 3 3 2 6 18 26 7 8 15 9 17 33 14 9 7 18 N C H C C C C N S S S N C H N N C N C H C N N C -13.457 1.00 72 A 13.13 9.33 5.98 5.41 4.48 3.21 2.68 2.08 2.04 2.01 1.86 1.56 1.55 1.52 1.39 1.33 1.32 1.31 1.23 1.21 1.16 1.15 1.11 1.10 1.09 1.05 1.04 1.03 1.00 1 1 1 1 3 1 3 1 1 1 1 1 1 2 1 1 2 1 1 1 3 3 1 2 4 1 1 1 2 P:y S S P:x S P:z S P:x P:y P:y P:x P:z S P:z P:y P:y P:x P:x P:x P:z S S P:x S S P:z P:x P:x S -7.106 -6.615 -6.615 -7.106 -17.248 -7.106 -17.248 -7.106 -7.106 -7.106 -5.256 -5.256 -6.615 -6.984 -5.256 -7.106 -6.984 -5.256 -7.106 -5.256 -17.248 -17.248 -7.106 -18.727 -5.116 -5.256 -7.106 -5.256 -18.727 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.33 0.67 1.00 1.33 0.67 1.00 0.67 2.00 2.00 1.00 2.00 2.00 0.67 1.00 0.67 2.00 6 26 28 10 2 10 4 6 9 10 14 20 27 5 19 13 3 20 13 14 5 3 7 13 1 23 8 25 9 N H H N S N S N N N C C H S C N S C N C S S N N Mn C N C N -13.347 1.00 73 A 10.95 10.15 9.86 7.81 5.11 4.53 4.13 3.69 2.20 1.84 1.61 1.58 1.56 1.40 1.38 1.35 1.28 1 1 1 1 3 1 3 1 1 1 1 1 2 1 1 1 1 P:y S P:x S S P:z S P:y P:z P:x P:x P:x P:z P:z S P:z S -7.106 -6.615 -7.106 -6.615 -17.248 -7.106 -17.248 -7.106 -5.256 -7.106 -5.256 -5.256 -6.984 -7.106 -6.615 -7.106 -6.615 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 1.00 0.67 0.67 1.33 1.00 1.00 1.00 1.00 6 28 10 26 4 10 2 10 20 6 20 14 5 11 29 12 27 N H N H S N S N C N C C S N H N H -13.012 1.00 74 A 8.11 6.78 6.11 5.70 4.85 4.42 4.11 3.19 3.12 2.82 2.82 2.66 2.22 2.18 2.02 1.94 1.69 1.68 1.39 1.28 1.24 1.20 1.15 1.15 1.08 1.02 1 1 1 1 1 1 1 1 2 1 1 1 1 3 2 1 2 3 1 1 1 1 1 2 1 1 P:y S P:x P:y S S P:y P:x S S P:z P:z P:x S P:y P:y P:x S P:z P:z S S P:x P:z P:z P:z -7.106 -6.615 -5.256 -5.256 -6.615 -6.615 -7.106 -5.256 -18.727 -6.615 -7.106 -5.256 -7.106 -17.248 -6.984 -5.256 -6.984 -17.248 -5.256 -7.106 -6.615 -6.615 -5.256 -6.984 -5.256 -5.256 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 1.00 2.00 1.33 0.67 1.33 2.00 0.67 1.00 1.00 1.00 0.67 1.33 0.67 0.67 6 34 19 18 27 26 9 17 9 33 6 19 10 2 3 19 3 3 25 9 28 39 15 3 23 18 N H C C H H N C N H N C N S S C S S C N H H C S C C -12.972 1.00 75 A 8.70 7.48 6.80 4.47 3.86 3.68 3.34 3.21 3.11 2.94 2.84 2.68 2.21 2.19 2.03 1.87 1.85 1.79 1.71 1.69 1.53 1.40 1.36 1.24 1.09 1.05 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 3 1 1 3 1 1 2 1 1 P:x P:z S S S P:z P:y S P:x P:x P:x S P:y P:z P:y S P:x S P:y P:x S P:z P:y P:y P:y P:x -7.106 -5.256 -6.615 -6.615 -6.615 -5.256 -5.256 -18.727 -5.256 -5.256 -7.106 -6.615 -7.106 -6.984 -7.106 -6.615 -6.984 -17.248 -5.256 -5.256 -17.248 -5.256 -7.106 -6.984 -5.256 -5.256 1.00 0.67 1.00 1.00 1.00 0.67 0.67 2.00 0.67 0.67 1.00 1.00 1.00 1.33 1.00 1.00 1.33 2.00 0.67 0.67 2.00 0.67 1.00 1.33 0.67 0.67 10 25 39 29 28 23 24 13 24 25 13 38 13 5 10 34 5 4 18 19 5 21 9 5 25 17 N C H H H C C N C C N H N S N H S S C C S C N S C C -12.236 1.00 76 A 9.00 7.63 7.35 7.01 6.17 5.68 4.97 3.55 3.54 3.24 2.86 2.30 2.08 2.05 1.94 1.55 1.52 1.39 1.38 1.36 1.27 1.23 1.19 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 3 1 1 2 P:x S S P:y S S P:y P:x P:z S P:z P:y P:y P:x S S P:z P:x S S P:y P:z P:y -5.256 -13.850 -6.615 -5.256 -6.615 -18.727 -7.106 -7.106 -5.256 -6.615 -7.106 -5.256 -5.256 -5.256 -18.727 -6.615 -6.984 -7.106 -6.615 -17.248 -5.256 -7.106 -6.984 0.67 2.00 1.00 0.67 1.00 2.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 2.00 1.00 1.33 1.00 1.00 2.00 0.67 1.00 1.33 22 21 38 22 36 12 12 12 24 35 13 21 24 21 11 29 5 10 37 5 25 10 5 C C H C H N N N C H N C C C N H S N H S C N S -12.154 1.00 77 A 10.88 9.61 7.48 5.38 5.28 4.66 4.08 4.03 3.43 3.41 2.40 2.14 1.94 1.94 1.88 1.78 1.72 1.68 1.65 1.34 1.27 1.20 1.13 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 3 1 1 P:y S S S P:y S P:y P:x S P:x P:x P:z P:y P:x P:y P:y P:x S S P:z S S P:y -5.256 -6.615 -13.850 -6.615 -7.106 -18.727 -5.256 -5.256 -6.615 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -6.984 -6.984 -18.727 -6.615 -5.256 -17.248 -6.615 -7.106 0.67 1.00 2.00 1.00 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.33 1.33 2.00 1.00 0.67 2.00 1.00 1.00 16 33 15 31 8 8 18 18 27 9 6 6 19 19 15 3 3 7 32 16 3 30 6 C H C H N N C C H N N N C C C S S N H C S H N -11.854 1.00 78 A 8.87 8.01 7.74 6.55 6.46 6.37 5.92 5.81 4.54 2.26 1.89 1.82 1.56 1.42 1.40 1.30 1.21 1.09 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 1 P:z S P:z P:x P:z P:x S P:z P:z P:x S P:y P:y P:x P:z S P:z P:y P:y P:x -7.106 -6.615 -7.106 -7.106 -5.256 -7.106 -6.615 -5.256 -7.106 -5.256 -6.615 -5.256 -7.106 -5.256 4.785 -17.248 -6.984 -5.256 -5.256 -7.106 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.00 2.00 1.33 0.67 0.67 1.00 12 29 10 11 25 10 39 20 11 21 38 24 12 20 20 4 5 22 21 12 N H N N C N H C N C H C N C C S S C C N -11.823 1.00 79 A 8.48 6.40 6.21 5.96 5.31 5.24 4.98 4.71 4.70 4.62 4.41 3.54 3.32 1.95 1.77 1.47 1.21 1.16 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 P:x S P:y S P:y P:x P:x P:x P:y P:x P:z P:z P:y S P:z P:y S S P:x P:z -7.106 -6.615 -7.106 -6.615 -5.256 -7.106 -5.256 -5.256 -5.256 -7.106 -7.106 -7.106 -7.106 -6.615 -5.256 -7.106 -6.615 -17.248 4.785 -5.256 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 0.00 0.67 8 34 8 27 15 6 14 19 16 7 7 6 7 31 14 6 32 2 14 19 N H N H C N C C C N N N N H C N H S C C -11.231 1.00 80 A 10.43 6.26 6.02 5.26 5.01 4.74 4.72 3.90 3.76 3.67 3.41 2.48 1.83 1.62 1.61 1.55 1.55 1.54 1.53 1.47 1.28 1.27 1.22 1.19 1.08 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 P:y P:x P:x P:y S P:y P:x P:y S P:y S P:z P:z P:y P:x P:y S S P:z P:x P:y P:x P:z S P:x S -7.106 -5.256 -5.256 -7.106 -6.615 -5.256 -5.256 -5.256 -6.615 -7.106 -6.615 -5.256 -5.256 -6.984 -5.256 -7.106 -6.615 -6.615 -7.106 -5.256 -5.256 -5.256 -5.256 -18.727 -7.106 -18.727 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.33 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 1.00 2.00 12 22 21 11 37 21 23 22 35 13 38 24 23 5 24 8 33 31 12 16 20 15 22 12 10 11 N C C N H C C C H N H C C S C N H H N C C C C N N N -11.213 1.00 81 A 6.87 6.71 6.60 5.20 4.03 3.71 3.50 2.97 2.86 2.77 2.72 2.43 2.01 2.01 1.94 1.84 1.78 1.63 1.59 1.53 1.47 1.44 1.23 1.19 1.17 1.17 1.12 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 1 1 1 2 1 1 1 P:z S P:x P:z S S P:y P:z P:y P:z P:y P:z S S P:y S P:x P:x S S S P:x P:z P:y P:y S S P:x P:z -5.256 -6.615 -7.106 -5.256 -6.615 -6.615 -5.256 -7.106 -7.106 -7.106 -5.256 -5.256 -6.615 -18.727 -5.256 -18.727 -5.256 -5.256 -6.615 -6.615 -17.248 -5.256 -7.106 -7.106 -7.106 -18.727 -6.615 -7.106 -5.256 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 2.00 0.67 2.00 0.67 0.67 1.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 0.67 22 38 12 21 36 33 23 13 8 11 24 24 35 12 21 11 16 15 31 29 5 18 10 9 7 8 37 13 16 C H N C H H C N N N C C H N C N C C H H S C N N N N H N C -11.066 1.00 82 A 5.94 5.71 5.01 4.31 3.60 3.21 2.97 2.93 2.84 2.59 2.55 2.42 2.19 2.05 1.92 1.90 1.85 1.82 1.62 1.58 1.54 1.53 1.48 1.35 1.34 1.33 1.32 1.26 1.21 1.21 1.17 1.16 1.15 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 2 2 1 1 1 1 1 1 1 P:z P:y P:z S S P:x P:x P:y P:y P:y P:y S P:z S P:x P:y P:x P:z P:x P:z P:x P:y P:x S P:x S S P:y P:y P:z P:z P:y P:x P:x P:x -5.256 -7.106 -5.256 -6.615 -6.615 -7.106 -5.256 -5.256 -7.106 -5.256 -5.256 -6.615 -5.256 -6.615 -7.106 -7.106 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -17.248 -6.984 -18.727 -18.727 -6.984 -5.256 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 1.33 2.00 2.00 1.33 0.67 0.67 1.00 1.00 0.67 0.67 0.67 15 8 16 33 30 12 18 23 7 21 22 35 17 36 8 9 13 9 17 22 23 18 21 3 5 8 7 3 24 21 7 12 22 19 16 C N C H H N C C N C C H C H N N N N C C C C C S S N N S C C N N C C C -11.012 1.00 83 A 9.94 9.32 7.21 6.31 5.87 5.65 5.65 5.54 4.20 3.71 2.76 2.60 2.54 2.44 2.14 1.84 1.64 1.49 1.48 1.38 1.37 1.36 1.32 1.01 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:z P:x P:z P:x P:z P:x P:z S P:y P:z P:x P:y P:z P:x S P:x P:y P:y P:z S -7.106 -5.256 -5.256 -6.615 -7.106 -5.256 -5.256 -5.256 -6.984 -7.106 -5.256 -6.615 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -6.615 -7.106 -5.256 -5.256 -5.256 -6.615 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.33 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 8 17 15 32 9 15 16 16 3 9 18 31 17 7 7 18 19 17 33 8 16 15 14 30 N C C H N C C C S N C H C N N C C C H N C C C H -10.397 1.00 84 A 16.56 13.59 8.61 6.33 5.20 3.18 2.79 2.72 2.65 2.41 2.28 2.12 1.99 1.74 1.72 1.68 1.40 1.33 1.29 1.17 1.06 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 3 1 3 1 S P:z P:z P:x P:z P:z P:y P:x P:z P:z S P:z P:x P:z P:y P:z P:z S P:z P:z P:x -6.615 -6.984 -5.256 -5.256 -7.106 -5.256 -7.106 -7.106 -7.106 -5.256 -6.615 4.785 -5.256 4.785 -5.256 4.785 -7.106 -17.248 -5.256 3.656 -7.106 1.00 1.33 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.00 0.67 0.00 0.67 0.00 1.00 2.00 0.67 0.00 1.00 39 5 25 23 13 23 13 13 12 24 38 24 25 23 25 25 11 5 21 5 11 H S C C N C N N N C H C C C C C N S C S N -10.330 1.00 85 A 17.34 11.31 9.00 6.76 4.71 2.63 2.49 2.10 1.99 1.98 1.86 1.81 1.80 1.74 1.67 1.51 1.45 1.43 1.28 1.17 1.14 1.01 1.00 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 3 1 2 1 1 3 1 1 S P:x P:x P:x P:x P:z P:z P:x P:x P:x P:x S P:z P:x P:x S P:y P:x P:z P:x P:x P:z P:y -6.615 -6.984 -5.256 -7.106 -5.256 -5.256 -6.984 -7.106 -5.256 4.785 4.785 -6.615 -5.256 -7.106 -5.256 -17.248 -5.256 4.785 -7.106 -5.256 3.656 -7.106 -5.256 1.00 1.33 0.67 1.00 0.67 0.67 1.33 1.00 0.67 0.00 0.00 1.00 0.67 1.00 0.67 2.00 0.67 0.00 1.00 0.67 0.00 1.00 0.67 34 3 19 9 17 17 3 8 15 18 17 33 19 7 16 3 17 19 9 18 3 8 16 H S C N C C S N C C C H C N C S C C N C S N C -10.297 1.00 86 A 7.26 6.63 5.43 5.42 4.34 4.29 3.39 2.95 2.71 2.68 2.60 2.54 2.51 2.51 2.43 2.20 2.00 1.99 1.95 1.72 1.64 1.50 1.50 1.48 1.38 1.22 1.19 1.15 1.14 1.12 1.10 1.07 1.03 1.00 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:x P:x S P:y P:y P:z P:z P:y P:y P:x P:x P:x P:y S P:z P:y P:z P:y P:y P:x P:z P:z P:y P:z P:x P:z S P:y P:z S P:x P:z P:x -7.106 -6.984 -5.256 -6.615 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.615 -5.256 -7.106 -5.256 -5.256 -6.984 -7.106 -5.256 -5.256 -7.106 -5.256 -7.106 -5.256 -6.615 -7.106 -7.106 -6.615 -6.984 -5.256 -5.256 1.00 1.33 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.33 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.33 0.67 0.67 13 5 24 35 13 23 9 13 24 22 23 25 22 25 36 22 11 25 20 5 12 19 23 12 17 11 18 32 10 7 39 3 16 18 N S C H N C N N C C C C C C H C N C C S N C C N C N C H N N H S C C -10.167 1.00 87 A 9.46 7.19 6.92 5.38 4.57 3.66 3.45 3.44 3.31 3.16 3.11 3.07 2.84 2.22 1.84 1.71 1.59 1.45 1.42 1.38 1.35 1.30 1.23 1.23 1.10 1.02 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 P:z P:z P:z P:z P:z S P:z P:x S P:z P:x P:z P:z P:x P:x P:x S P:x P:x P:y P:y P:x P:x P:z P:y P:y -7.106 -5.256 -6.984 -5.256 -5.256 -6.615 -5.256 -7.106 -6.615 -5.256 -5.256 -7.106 -7.106 -7.106 -5.256 -5.256 -6.615 -6.984 -7.106 -7.106 -5.256 -5.256 -6.984 -7.106 -5.256 -5.256 1.00 0.67 1.33 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.33 1.00 1.00 0.67 0.67 1.33 1.00 0.67 0.67 9 18 3 17 19 32 16 9 35 14 22 7 8 13 17 19 30 5 7 9 23 16 3 6 24 19 N C S C C H C N H C C N N N C C H S N N C C S N C C -10.001 1.00 88 A 9.72 8.32 7.73 6.69 6.63 5.43 5.42 5.05 4.44 3.46 3.35 3.16 2.31 1.64 1.63 1.30 1.26 1.15 1.11 1.08 1 3 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 S S P:x P:y P:x S P:y P:z P:x S P:z P:x P:z P:y S S P:z S P:y S -6.615 -17.248 -6.984 -5.256 -7.106 -18.727 -6.984 -5.256 -7.106 -13.850 -5.256 -5.256 -7.106 -7.106 -6.615 -6.615 -5.256 -6.615 -5.256 -6.615 1.00 2.00 1.33 0.67 1.00 2.00 1.33 0.67 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 36 4 4 22 11 11 4 20 12 20 22 20 11 10 38 35 16 32 21 28 H S S C N N S C N C C C N N H H C H C H -9.933 1.00 89 A 14.64 9.59 8.53 5.40 5.36 4.64 4.29 4.01 3.40 2.78 2.43 2.03 1.86 1.79 1.72 1.50 1.36 1.22 1.20 1.13 1.11 2 3 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 P:y S S P:y S P:x P:y S P:y P:x P:y P:y P:x S P:z P:z P:z S P:y P:y P:y -6.984 -17.248 -6.615 -5.256 -18.727 -5.256 -7.106 -13.850 -5.256 -5.256 -5.256 -7.106 -7.106 -6.615 -7.106 -6.984 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-7.106 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.33 0.67 0.67 1.00 14 16 32 6 7 14 8 6 30 7 7 2 16 14 6 C C H N N C N N H N N S C C N -9.641 1.00 92 A 18.25 14.97 8.14 5.88 4.70 3.56 2.90 2.75 2.43 2.31 2.00 1.94 1.90 1.70 1.65 1.65 1.21 1.18 1.11 1 1 2 1 1 1 2 3 2 2 1 1 1 1 1 1 1 1 2 S P:z P:y S P:y P:z P:x S P:z S P:z P:y P:y P:x P:x P:z P:x P:y P:z -6.615 -5.256 -6.984 -6.615 -5.256 -5.256 -6.984 -17.248 4.785 -13.850 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 -7.106 -7.106 -6.984 1.00 0.67 1.33 1.00 0.67 0.67 1.33 2.00 0.00 2.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.33 37 22 5 36 22 21 5 5 21 23 23 13 25 25 22 24 12 12 5 H C S H C C S S C C C N C C C C N N S -9.572 1.00 93 A 13.17 12.29 10.83 7.81 4.20 4.04 3.52 3.12 2.93 2.54 2.27 1.90 1.84 1.70 1.48 1.38 1.30 1.28 1.15 1.08 1.03 1 2 1 1 1 1 1 1 3 2 2 1 1 1 1 1 2 1 2 2 1 S P:y P:x S P:z P:y P:x P:y S S P:x P:y P:x P:y P:x P:y P:y P:y P:x P:y S -6.615 -6.984 -5.256 -6.615 -5.256 -5.256 -5.256 -5.256 -17.248 -13.850 4.785 -5.256 -5.256 -7.106 -5.256 -7.106 4.785 -5.256 -6.984 4.785 -6.615 1.00 1.33 0.67 1.00 0.67 0.67 0.67 0.67 2.00 2.00 0.00 0.67 0.67 1.00 0.67 1.00 0.00 0.67 1.33 0.00 1.00 30 3 16 31 16 19 15 16 3 17 15 15 17 9 18 8 17 17 3 19 32 H S C H C C C C S C C C C N C N C C S C H -9.176 1.00 94 A 10.84 8.99 5.44 5.24 5.10 4.48 3.95 3.54 3.26 3.19 3.00 2.17 2.15 1.87 1.49 1.48 1.43 1.37 1.34 1.24 1.18 1.13 1.09 1.01 2 1 2 1 1 1 1 3 1 1 1 2 1 2 2 1 1 1 1 1 4 1 2 1 P:y S P:x P:z P:y S P:y S P:x S P:x S P:x P:z P:y P:x P:x P:z P:y P:y S P:y P:y S -6.984 -6.615 -6.984 -5.256 -5.256 -6.615 -5.256 -17.248 -5.256 -6.615 -5.256 -18.727 -7.106 -6.984 4.785 -7.106 -5.256 -7.106 -7.106 -5.256 -5.116 -7.106 -6.984 -6.615 1.33 1.00 1.33 0.67 0.67 1.00 0.67 2.00 0.67 1.00 0.67 2.00 1.00 1.33 0.00 1.00 0.67 1.00 1.00 0.67 2.00 1.00 1.33 1.00 5 38 5 22 25 36 24 5 25 37 24 13 13 5 25 12 22 13 13 19 1 12 3 31 S H S C C H C S C H C N N S C N C N N C Mn N S H -9.080 1.00 95 A 9.01 4.85 4.75 4.58 4.57 3.89 3.40 2.82 2.62 2.22 2.09 2.07 2.02 2.01 1.82 1.71 1.63 1.63 1.54 1.49 1.36 1.32 1.30 1.28 1.21 1.17 1.15 1.13 1.11 1.10 1.03 1.03 2 1 1 2 1 1 1 1 2 1 3 1 1 1 1 2 2 2 1 1 1 1 1 2 1 4 2 1 3 1 1 1 P:y S P:y P:y S P:x P:y S P:x S S P:y P:z P:y S S P:y P:z P:z P:y P:x P:z P:y P:y P:y S P:x P:x S P:x P:z P:y -6.984 -6.615 -5.256 -6.984 -6.615 -5.256 -5.256 -6.615 -6.984 -6.615 -17.248 -7.106 -5.256 -7.106 -6.615 -18.727 -6.984 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 4.785 -5.256 -5.116 -6.984 -7.106 -17.248 -7.106 -7.106 -5.256 1.33 1.00 0.67 1.33 1.00 0.67 0.67 1.00 1.33 1.00 2.00 1.00 0.67 1.00 1.00 2.00 1.33 1.33 0.67 0.67 0.67 0.67 0.67 0.00 0.67 2.00 1.33 1.00 2.00 1.00 1.00 0.67 3 33 19 5 31 16 18 38 5 37 3 8 23 9 30 9 4 4 22 22 20 16 24 19 21 1 3 9 5 12 9 16 S H C S H C C H S H S N C N H N S S C C C C C C C Mn S N S N N C -8.958 1.00 96 A 10.48 5.36 3.62 3.56 2.84 2.71 2.67 2.65 2.65 2.40 2.37 2.31 2.23 2.21 2.17 2.06 1.76 1.64 1.50 1.19 1.14 1.14 1.12 1.07 1.07 1.03 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 3 1 2 2 2 2 1 2 1 2 P:y S P:y P:x P:y P:x P:y S P:z P:y P:y P:y P:x P:x P:y P:y S P:x P:x S S P:x P:z P:y P:y P:y -6.984 -6.615 -6.984 -5.256 -5.256 -5.256 -7.106 -6.615 -6.984 -5.256 -5.256 -5.256 -7.106 -6.984 -5.256 -7.106 -17.248 -5.256 4.785 -18.727 -18.727 -6.984 -7.106 -6.984 -5.256 4.785 1.33 1.00 1.33 0.67 0.67 0.67 1.00 1.00 1.33 0.67 0.67 0.67 1.00 1.33 0.67 1.00 2.00 0.67 0.00 2.00 2.00 1.33 1.00 1.33 0.67 0.00 3 33 2 16 18 17 8 30 4 14 16 15 12 2 19 12 3 22 17 8 12 4 7 4 20 14 S H S C C C N H S C C C N S C N S C C N N S N S C C -8.632 1.00 97 A 9.07 6.99 5.90 3.51 3.33 3.22 3.07 3.03 2.89 2.87 2.63 2.54 2.45 2.38 2.25 2.17 2.17 1.94 1.74 1.64 1.51 1.45 1.39 1.36 1.20 1.03 1 2 1 1 2 2 2 1 1 2 2 1 1 1 1 2 1 3 3 1 1 1 1 2 1 2 P:y P:y P:x P:y P:x P:z P:x P:y P:y P:y S P:x S P:y P:y S P:z S S S P:x P:x P:y S P:y P:y -7.106 -6.984 -7.106 -5.256 -6.984 -6.984 -6.984 -7.106 -5.256 -6.984 -18.727 -5.256 -6.615 -7.106 -5.256 -18.727 -7.106 -17.248 -17.248 -6.615 -5.256 -7.106 -5.256 -18.727 -5.256 4.785 1.00 1.33 1.00 0.67 1.33 1.33 1.33 1.00 0.67 1.33 2.00 0.67 1.00 1.00 0.67 2.00 1.00 2.00 2.00 1.00 0.67 1.00 0.67 2.00 0.67 0.00 8 2 12 16 4 4 2 12 14 4 8 20 31 7 15 12 8 4 2 36 22 11 22 7 21 14 N S N C S S S N C S N C H N C N N S S H C N C N C C -8.421 1.00 98 A 17.69 14.98 7.91 7.23 4.74 4.11 3.10 3.09 2.76 2.48 2.19 2.07 1.76 1.65 1.48 1.31 1.28 1.24 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x S P:x P:y P:y P:x P:x P:x P:z P:x P:y P:z P:x P:y -7.106 -7.106 -7.106 -5.256 -7.106 -6.615 -5.256 -5.256 -6.984 -5.256 -6.984 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.33 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 10 12 12 20 10 35 21 21 4 20 5 22 20 25 25 21 24 22 N N N C N H C C S C S C C C C C C C -8.297 1.00 99 A 18.02 13.99 6.40 5.74 4.79 4.78 4.44 4.22 4.01 3.44 2.88 2.65 1.93 1.92 1.91 1.57 1.52 1.45 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 P:z P:z P:z P:z P:x S P:z P:y P:x P:y P:z S P:x P:z P:z P:z P:x P:y -7.106 -7.106 -5.256 -5.256 -7.106 -6.615 -5.256 -7.106 -7.106 -7.106 -5.256 -6.615 -5.256 -6.984 -6.984 -5.256 -5.256 -5.256 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.33 1.33 0.67 0.67 0.67 8 6 14 15 8 32 16 8 6 6 19 30 14 2 3 18 15 14 N N C C N H C N N N C H C S S C C C -7.918 1.00 100 A 11.94 8.01 7.00 5.76 5.09 4.87 4.37 4.30 3.72 2.99 2.73 1.76 1.72 1.65 1.42 1.34 1.15 1.00 1 1 1 2 2 1 1 1 2 2 2 2 1 2 2 3 1 2 P:z P:x P:y P:x P:y P:y P:z P:x S P:y P:z P:x P:y S P:y P:x P:y P:x -7.106 -7.106 -7.106 -6.984 -6.984 -7.106 -7.106 -7.106 -18.727 -6.984 -6.984 -6.984 -7.106 -18.727 -6.984 -0.794 -7.106 -6.984 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 2.00 1.33 1.33 1.33 1.00 2.00 1.33 0.00 1.00 1.33 13 13 13 5 3 9 9 9 13 5 5 3 12 9 2 1 8 4 N N N S S N N N N S S S N N S Mn N S -7.675 1.00 101 A 11.59 11.50 9.81 6.24 5.67 5.63 4.06 3.96 3.89 3.70 2.86 2.71 1.93 1.92 1.63 1.06 1 1 1 1 2 2 2 2 1 1 2 2 1 1 2 3 P:x P:y P:x P:z P:y P:z S P:y P:z D:xz P:z S P:y D:xy P:x P:z -7.106 -7.106 -7.106 -7.106 -6.984 -6.984 -18.727 -6.984 -7.106 -7.005 -6.984 -18.727 -7.106 -7.005 -6.984 -0.794 1.00 1.00 1.00 1.00 1.33 1.33 2.00 1.33 1.00 1.00 1.33 2.00 1.00 1.00 1.33 0.00 9 9 13 13 3 3 9 5 9 1 5 13 13 1 3 1 N N N N S S N S N Mn S N N Mn S Mn -7.323 1.00 102 A 18.63 13.48 11.64 10.80 7.81 5.50 4.24 3.84 2.49 2.22 1.99 1.63 1.53 1.04 2 2 1 2 1 1 1 1 1 1 2 2 1 1 P:x P:y P:x P:z P:y P:x P:z P:y P:z P:x P:z P:x P:y P:z -6.984 -6.984 -7.106 -6.984 -7.106 -5.256 -7.106 -5.256 -5.256 -7.106 -6.984 -6.984 -7.106 -7.106 1.33 1.33 1.00 1.33 1.00 0.67 1.00 0.67 0.67 1.00 1.33 1.33 1.00 1.00 5 5 13 3 13 25 9 25 19 9 5 3 9 13 S S N S N C N C C N S S N N -7.133 1.00 103 A 21.62 20.42 8.62 7.01 6.55 4.63 3.87 3.84 2.19 1.93 1.66 1.46 1.39 1.01 1.00 2 1 2 2 1 1 2 2 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z P:y P:y P:y P:x P:x P:z P:x P:x P:z P:y -6.984 -7.106 -6.984 -6.984 -5.256 -7.106 -6.984 -6.984 -7.106 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 1.33 1.00 1.33 1.33 0.67 1.00 1.33 1.33 1.00 0.67 1.00 1.00 0.67 0.67 0.67 3 9 5 3 19 13 5 3 13 19 13 9 25 17 19 S N S S C N S S N C N N C C C -6.725 1.00 104 A 9.90 8.04 7.29 7.22 5.57 5.15 4.23 4.16 4.06 3.85 3.81 2.82 2.47 1.89 1.69 1.46 1.30 1.17 1.15 1.08 1.06 1.01 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:y P:z P:z P:y P:x P:z P:x P:y P:y P:y P:y P:z P:z P:z P:x P:x P:x -5.256 -5.256 -5.256 -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 -7.106 -7.106 -5.256 -5.256 -7.106 -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 1.33 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 24 23 25 24 23 25 18 17 10 5 19 11 5 21 11 12 6 7 23 21 10 18 C C C C C C C C N S C N S C N N N N C C N C -6.624 1.00 105 A 14.22 10.79 10.06 7.06 3.04 3.03 3.02 2.94 2.87 2.87 2.54 2.25 2.25 2.04 1.90 1.88 1.85 1.49 1.30 1.21 1.18 1.18 1.12 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:z P:z P:z P:z P:x P:z P:z P:x P:x P:x P:x P:y P:x P:y P:y P:z P:y P:x P:y P:y P:z P:y P:x -5.256 -5.256 -5.256 -6.984 -5.256 -7.106 -7.106 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -7.106 -5.256 -7.106 -5.256 -7.106 0.67 0.67 0.67 1.33 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.00 0.67 1.00 0.67 1.00 18 17 19 3 24 6 7 18 25 23 17 24 19 25 23 15 18 3 10 17 8 19 7 C C C S C N N C C C C C C C C C C S N C N C N -6.195 1.00 106 A 15.40 8.50 5.36 5.13 4.66 4.24 3.58 3.58 3.43 3.30 3.29 3.12 3.02 2.88 2.86 2.48 2.08 1.82 1.39 1.37 1.07 2 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 3 2 2 1 P:z P:z P:x D:x2-y2 P:y P:x P:x P:y P:y P:x D:xy D:z2 S P:y P:y P:z P:z P:x S S P:y -6.984 -6.984 -6.984 -7.005 -7.106 -7.106 -6.984 -7.106 -6.984 -7.106 -7.005 -7.005 -18.727 -7.106 -7.106 -7.106 -7.106 -0.794 -18.727 -18.727 -7.106 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 2.00 2.00 1.00 4 2 2 1 11 12 4 7 4 11 1 1 11 12 8 11 12 1 12 7 10 S S S Mn N N S N S N Mn Mn N N N N N Mn N N N -6.099 1.00 107 A 14.09 10.76 8.61 6.33 6.16 5.70 5.69 5.04 3.63 2.49 2.27 1.95 1.56 1.40 1.36 1.22 1.18 1.11 1.00 2 2 1 1 1 2 2 2 1 1 2 1 1 3 1 1 1 2 1 P:x P:z D:xz P:y P:y P:y P:z P:x D:x2-y2 P:y S P:y P:x P:z P:x P:y P:x S P:y -6.984 -6.984 -7.005 -7.106 -7.106 -6.984 -6.984 -6.984 -7.005 -7.106 -18.727 -7.106 -7.106 -0.794 -7.106 -7.106 -7.106 -18.727 -5.256 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 2.00 1.00 1.00 0.00 1.00 1.00 1.00 2.00 0.67 2 2 1 8 7 4 4 4 1 10 7 11 12 1 8 12 7 8 16 S S Mn N N S S S Mn N N N N Mn N N N N C -5.901 1.00 108 A 19.10 11.94 9.91 8.46 8.21 7.38 3.47 3.46 3.33 2.80 2.28 1.66 1.52 1.31 1.13 2 2 1 1 2 1 2 4 2 1 2 2 1 1 2 P:x P:z P:x P:y P:z P:y P:x S S D:yz P:x S P:z P:x P:y -6.984 -6.984 -7.106 -7.106 -6.984 -7.106 -6.984 -5.116 -18.727 -7.005 4.785 -18.727 -7.106 -7.106 -6.984 1.33 1.33 1.00 1.00 1.33 1.00 1.33 2.00 2.00 1.00 0.00 2.00 1.00 1.00 1.33 4 2 11 7 4 11 2 1 11 1 20 7 11 12 2 S S N N S N S Mn N Mn C N N N S -5.699 1.00 109 A 19.61 15.46 9.06 6.28 4.65 3.98 2.36 2.17 2.06 2.04 1.77 1.65 1.64 1.57 1.48 1.48 1.43 1.29 1.11 1.07 1.06 1 2 2 1 1 2 1 2 1 2 2 2 1 3 1 2 1 1 2 2 1 P:y P:z P:x P:x P:y S P:y P:x P:x P:y S P:z P:z P:y P:x P:y D:xz P:x P:z P:x D:z2 -7.106 -6.984 -6.984 -7.106 -7.106 -18.727 -7.106 -6.984 -7.106 -6.984 -18.727 -6.984 -7.106 -0.794 -7.106 4.785 -7.005 -7.106 4.785 4.785 -7.005 1.00 1.33 1.33 1.00 1.00 2.00 1.00 1.33 1.00 1.33 2.00 1.33 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 7 2 4 11 8 7 11 2 12 2 11 4 11 1 7 14 1 8 14 20 1 N S S N N N N S N S N S N Mn N C Mn N C C Mn -5.499 1.00 110 A 22.96 14.22 12.98 9.28 5.84 5.60 2.71 2.00 1.71 1.46 1.42 1.32 1.13 1.11 2 2 2 1 2 1 2 1 1 1 1 1 1 1 P:x P:y P:z P:y P:y P:z P:z P:x P:y D:xz D:z2 P:x P:y P:y -6.984 -6.984 -6.984 -7.106 -6.984 -7.106 -6.984 -7.106 -7.106 -7.005 -7.005 -7.106 -5.256 -7.106 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2 4 4 10 2 6 2 10 6 1 1 6 20 11 S S S N S N S N N Mn Mn N C N -5.358 1.00 111 A 11.64 10.37 9.63 9.50 9.10 7.15 5.01 2.53 2.33 2.11 1.80 1.71 1.33 1.28 1.26 1.13 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z P:z P:y P:y P:x P:y P:x P:y P:y P:y P:z P:x P:z -6.984 -6.984 -7.106 -6.984 -7.106 -6.984 -6.984 -7.106 -7.106 -7.106 -5.256 -7.106 -5.256 -5.256 -5.256 -5.256 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 2 4 10 2 6 4 2 6 6 10 20 11 21 14 25 15 S S N S N S S N N N C N C C C C -4.930 1.00 112 A 18.72 16.29 5.93 5.02 4.28 4.24 3.16 2.66 2.62 2.46 2.17 1.72 1.71 1.54 1.37 1.30 1.22 1.22 1.20 1.07 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 P:y P:y P:x P:z P:x P:y P:x P:x P:z P:z P:y P:y P:y P:x P:z P:y P:z P:x D:z2 P:y -6.984 -7.106 -7.106 -6.984 -5.256 -5.256 -6.984 -5.256 -7.106 -5.256 -7.106 -7.106 -5.256 -6.984 -7.106 -7.106 -7.106 -7.106 -7.005 -6.984 1.33 1.00 1.00 1.33 0.67 0.67 1.33 0.67 1.00 0.67 1.00 1.00 0.67 1.33 1.00 1.00 1.00 1.00 1.00 1.33 4 11 11 4 21 21 4 25 7 15 12 10 25 5 11 13 6 13 1 5 S N N S C C S C N C N N C S N N N N Mn S -4.813 1.00 113 A 17.73 8.58 7.47 7.31 5.97 5.02 4.56 3.97 2.71 2.58 2.33 2.22 1.95 1.88 1.70 1.67 1.38 1.08 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 P:z P:z P:x P:z P:x P:y P:y P:z P:z P:y P:z P:z P:y P:z P:x P:z D:yz P:z -7.106 -6.984 -6.984 -5.256 -7.106 -6.984 -6.984 -5.256 -7.106 -7.106 -7.106 -7.106 -7.106 -6.984 -5.256 -6.984 -7.005 -5.256 1.00 1.33 1.33 0.67 1.00 1.33 1.33 0.67 1.00 1.00 1.00 1.00 1.00 1.33 0.67 1.33 1.00 0.67 7 2 2 15 7 4 2 19 6 11 9 8 7 3 15 4 1 18 N S S C N S S C N N N N N S C S Mn C -3.391 1.00 114 A 46.32 11.42 8.78 5.23 2.31 1.90 1.77 1.69 1.67 1.64 1.26 1.17 1.13 1.02 1 1 1 1 2 1 2 1 1 1 1 2 1 1 D:x2-y2 D:xy D:z2 D:yz P:z P:y P:x P:x P:y P:x P:x P:y P:x P:y -7.005 -7.005 -7.005 -7.005 -6.984 -5.256 -6.984 -7.106 -5.256 -5.256 -5.256 -6.984 -7.106 -7.106 1.00 1.00 1.00 1.00 1.33 0.67 1.33 1.00 0.67 0.67 0.67 1.33 1.00 1.00 1 1 1 1 2 21 5 12 23 23 21 5 13 12 Mn Mn Mn Mn S C S N C C C S N N -3.201 1.00 115 A 49.92 4.93 4.19 3.71 3.50 3.19 2.92 2.76 2.69 1.90 1.36 1.29 1.21 1.13 1.00 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 D:yz P:z P:z D:xy P:z P:z P:z D:xz P:z D:z2 P:z D:x2-y2 P:x P:z P:z -7.005 -6.984 -5.256 -7.005 -6.984 -7.106 -7.106 -7.005 -5.256 -7.005 -5.256 -7.005 -5.256 -7.106 -5.256 1.00 1.33 0.67 1.00 1.33 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1 4 15 1 3 9 8 1 17 1 14 1 15 6 19 Mn S C Mn S N N Mn C Mn C Mn C N C -2.616 0.00 116 A 34.40 4.18 3.33 3.28 3.23 3.15 2.92 2.88 2.85 2.61 2.50 2.22 2.14 2.05 2.05 2.05 1.89 1.85 1.63 1.55 1.43 1.31 1.04 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 D:z2 P:y D:xz P:y P:y P:z P:x P:x P:x P:x P:x P:x P:z P:z P:y P:y D:x2-y2 P:y P:y P:y P:x P:z P:z -7.005 -7.106 -7.005 -5.256 -5.256 -5.256 -6.984 -5.256 -7.106 -5.256 -7.106 -5.256 -7.106 -6.984 -7.106 -7.106 -7.005 -6.984 -5.256 -5.256 -6.984 -7.106 -6.984 1.00 1.00 1.00 0.67 0.67 0.67 1.33 0.67 1.00 0.67 1.00 0.67 1.00 1.33 1.00 1.00 1.00 1.33 0.67 0.67 1.33 1.00 1.33 1 12 1 20 21 17 5 25 12 21 13 23 8 3 13 10 1 5 25 23 2 9 2 Mn N Mn C C C S C N C N C N S N N Mn S C C S N S -2.261 0.00 117 A 23.71 5.06 5.01 4.51 3.05 2.81 2.79 2.72 2.67 2.32 2.29 2.22 1.92 1.84 1.84 1.73 1.71 1.66 1.57 1.57 1.55 1.43 1.42 1.39 1.27 1.23 1.19 1.11 1.06 1.03 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 D:yz P:z P:z P:y P:z P:z P:x D:xy P:x P:z P:x P:x P:x P:y P:y P:z P:x D:z2 P:y P:x P:y P:y P:x P:z P:y P:y P:z P:x P:y D:x2-y2 -7.005 -5.256 -7.106 -7.106 -6.984 -5.256 -7.106 -7.005 -5.256 -7.106 -6.984 -5.256 -7.106 -6.984 -5.256 -5.256 -7.106 -7.005 -5.256 -6.984 -5.256 -6.984 -7.106 -5.256 -5.256 -7.106 -7.106 -6.984 -7.106 -7.005 1.00 0.67 1.00 1.00 1.33 0.67 1.00 1.00 0.67 1.00 1.33 0.67 1.00 1.33 0.67 0.67 1.00 1.00 0.67 1.33 0.67 1.33 1.00 0.67 0.67 1.00 1.00 1.33 1.00 1.00 1 17 8 12 3 19 13 1 23 9 5 25 8 4 23 15 12 1 20 2 25 5 9 14 21 9 7 3 13 1 Mn C N N S C N Mn C N S C N S C C N Mn C S C S N C C N N S N Mn -2.207 0.00 118 A 37.17 12.36 5.48 4.72 4.02 3.10 2.55 2.50 2.47 2.21 1.32 1.26 1.21 1.21 1.18 1.13 1.02 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 D:xz D:z2 D:xy D:x2-y2 P:x P:z P:z P:z P:z P:z P:y P:z P:x P:z P:z P:x P:x -7.005 -7.005 -7.005 -7.005 -6.984 -7.106 -5.256 -6.984 -6.984 -5.256 -7.106 -6.984 -7.106 -5.256 -7.106 -5.256 -6.984 1.00 1.00 1.00 1.00 1.33 1.00 0.67 1.33 1.33 0.67 1.00 1.33 1.00 0.67 1.00 0.67 1.33 1 1 1 1 2 8 19 4 2 15 12 3 13 17 9 23 5 Mn Mn Mn Mn S N C S S C N S N C N C S -2.064 0.00 119 A 55.99 21.14 2.62 1.71 1.27 1.18 1.03 1 1 1 2 1 1 1 D:xy D:x2-y2 P:y P:z P:x D:z2 P:z -7.005 -7.005 -7.106 -6.984 -7.106 -7.005 -5.256 1.00 1.00 1.00 1.33 1.00 1.00 0.67 1 1 8 4 12 1 14 Mn Mn N S N Mn C -1.961 0.00 120 A 32.21 23.54 7.60 7.36 4.16 1.67 1.54 1.29 1.20 1.18 1.14 1.05 1 1 1 1 1 2 2 1 1 1 1 2 D:xz D:z2 D:x2-y2 D:yz D:xy P:y P:z P:x P:x P:z P:y S -7.005 -7.005 -7.005 -7.005 -7.005 -6.984 -6.984 -7.106 -5.256 -7.106 -7.106 -18.727 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 0.67 1.00 1.00 2.00 1 1 1 1 1 4 5 12 23 13 13 13 Mn Mn Mn Mn Mn S S N C N N N -0.731 0.00 121 A 14.56 10.90 10.70 10.45 5.39 5.02 4.38 4.31 3.41 3.28 -2.60 2.30 2.01 1.97 1.84 1.74 -1.69 -1.66 -1.63 1.57 1.38 1.31 1.24 1.24 1.21 1.20 1.09 1.02 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 2 2 1 2 1 1 1 1 1 1 2 P:x P:y P:x P:y P:y P:x P:x P:y P:x P:z P:y S P:z P:z P:y P:z P:x P:x P:x P:y P:y P:x S P:y P:z D:x2-y2 P:x P:z -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -6.984 4.785 -6.615 -5.256 -5.256 -6.984 -5.256 4.785 4.785 4.785 -5.256 -6.984 -7.106 -6.615 -7.106 -5.256 11.731 -5.256 -6.984 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 0.00 1.00 0.67 0.67 1.33 0.67 0.00 0.00 0.00 0.67 1.33 1.00 1.00 1.00 0.67 0.00 0.67 1.33 24 25 25 24 21 23 21 20 5 5 25 35 24 18 5 19 23 25 24 23 4 12 37 10 21 5 20 3 C C C C C C C C S S C H C C S C C C C C S N H N C S C S -0.620 0.00 122 A 22.86 17.41 6.81 4.87 4.76 3.82 3.64 3.29 3.18 2.99 2.89 -2.86 -2.69 2.67 2.28 2.07 1.92 1.66 -1.57 1.44 1.14 1.03 1 1 1 1 1 1 2 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 P:z P:z P:z P:x P:z P:x P:z P:x P:z P:y P:z P:z P:z P:y S P:x S P:y P:z P:z P:z P:z -5.256 -5.256 -5.256 -5.256 -5.256 -5.256 -6.984 -6.984 -5.256 -5.256 -6.984 4.785 4.785 -5.256 -6.615 -5.256 -6.615 -5.256 4.785 -7.106 -7.106 10.954 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 0.67 0.67 1.33 0.00 0.00 0.67 1.00 0.67 1.00 0.67 0.00 1.00 1.00 0.00 18 19 15 18 17 19 3 3 14 19 5 19 18 18 32 15 30 25 17 8 9 33 C C C C C C S S C C S C C C H C H C C N N H -0.570 0.00 123 A 38.66 6.30 5.64 5.15 4.82 4.38 4.24 3.55 -3.46 3.19 -2.87 2.87 2.64 2.42 -2.29 2.15 -2.04 1.87 -1.84 1.79 1.66 1.47 -1.30 1.26 1.22 -1.21 1.20 1.18 1.15 -1.11 1.04 2 3 1 1 1 2 2 1 3 2 2 2 2 1 2 2 3 1 2 1 1 1 4 1 1 2 1 1 2 3 1 P:z P:z D:yz P:x P:z S P:y D:xz S S P:x P:x S P:z P:y S S P:y P:x S P:x S P:z P:z P:x P:y D:x2-y2 P:x P:z S P:z -6.984 3.656 11.731 -5.256 -5.256 -13.850 -6.984 11.731 10.220 -13.850 4.785 -6.984 2.508 -5.256 4.785 2.508 10.220 -5.256 4.785 -6.615 -5.256 -6.615 32.765 -5.256 -7.106 4.785 11.731 -5.256 -6.984 10.220 10.954 1.33 0.00 0.00 0.67 0.67 2.00 1.33 0.00 0.00 2.00 0.00 1.33 0.00 0.67 0.00 0.00 0.00 0.67 0.00 1.00 0.67 1.00 0.00 0.67 1.00 0.00 0.00 0.67 1.33 0.00 0.00 5 5 5 25 23 25 5 5 25 23 25 3 36 25 23 39 23 25 23 38 24 36 5 18 13 25 5 23 3 22 36 S S S C C C S S C C C S H C C H C C C H C H S C N C S C S C H -0.481 0.00 124 A 39.45 8.19 7.54 5.19 5.11 4.88 4.70 4.35 -4.11 -3.52 3.49 -3.48 3.45 3.02 2.69 1.70 -1.68 1.66 1.56 1.47 1.38 1.31 -1.28 -1.23 1.17 -1.13 1.08 1.05 -1.04 2 1 1 3 2 2 2 1 3 2 2 2 2 2 1 2 3 1 1 2 1 1 4 2 1 3 1 1 2 P:x D:xy P:y P:x P:z S P:z P:x S P:y S P:y P:y S P:z S S S P:x P:y S S P:x S D:x2-y2 S D:xz P:x P:z -6.984 11.731 -5.256 3.656 -6.984 -13.850 -6.984 -5.256 10.220 4.785 2.508 4.785 -6.984 -13.850 -5.256 2.508 10.220 -6.615 -5.256 4.785 -6.615 -6.615 32.765 2.508 11.731 10.220 11.731 10.954 4.785 1.33 0.00 0.67 0.00 1.33 2.00 1.33 0.67 0.00 0.00 0.00 0.00 1.33 2.00 0.67 0.00 0.00 1.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 3 19 3 3 19 5 17 19 19 34 17 3 17 17 31 17 33 19 15 31 34 3 33 3 16 3 31 17 S S C S S C S C C C H C S C C H C H C C H H S H S C S H C -0.212 0.00 125 A 17.39 15.39 10.13 9.09 7.58 5.54 4.97 4.45 4.36 -3.91 2.69 2.47 2.39 -2.36 2.10 -2.10 2.10 -1.95 1.85 1.77 1.73 1.61 1.61 1.56 -1.44 1.41 -1.40 -1.40 1.34 1.26 -1.18 1.17 -1.08 1.06 -1.04 1.01 2 1 2 2 2 1 2 1 1 2 2 1 1 2 1 4 2 4 1 2 2 1 1 2 2 2 4 2 1 2 2 1 2 1 3 2 S S S S S S S S S P:z S P:y P:x P:z S S S S P:y S P:y P:x P:x S P:x S S P:x P:y S P:z P:x P:x S S S 2.508 -6.615 2.508 2.508 2.508 -6.615 2.508 -6.615 -6.615 4.785 2.508 -7.106 -5.256 7.935 -6.615 5.334 2.508 5.334 -5.256 2.508 -6.984 -5.256 -7.106 2.508 4.785 2.508 5.334 4.785 -5.256 2.508 4.785 -5.256 4.785 -6.615 10.220 -18.727 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 0.67 0.00 1.33 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 0.00 1.00 0.00 2.00 28 28 35 34 29 29 33 35 34 20 37 11 24 10 33 5 32 4 20 36 4 23 13 26 19 39 3 20 24 27 23 20 22 26 18 10 H H H H H H H H H C H N C N H S H S C H S C N H C H S C C H C C C H C N -0.001 0.00 126 A 10.01 6.99 6.22 5.52 5.04 4.57 3.51 3.32 3.19 3.11 3.04 -2.49 2.48 2.31 2.17 2.14 2.12 2.00 1.87 1.76 1.73 1.65 1.63 -1.62 1.55 1.55 1.54 1.54 1.53 1.52 -1.49 1.49 -1.45 -1.44 -1.43 1.37 1.31 1.23 1.20 1.15 1.13 -1.12 1.06 1 2 2 1 1 2 1 2 2 1 1 4 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 2 4 2 1 1 1 5 2 2 2 1 P:y S S P:y S S S S S P:z S S P:y P:z P:y P:y P:x P:x S P:y S P:y P:x P:y P:y S S S P:x P:z P:z S P:z S P:y P:z P:x P:z S P:x S P:x P:z -5.256 2.508 2.508 -7.106 -6.615 2.508 -6.615 2.508 2.508 -5.256 -6.615 5.334 -5.256 -7.106 -6.984 -7.106 -5.256 -7.106 2.508 -5.256 2.508 -5.256 -7.106 4.785 -7.106 -6.615 2.508 -6.615 -5.256 -7.106 4.785 -6.615 4.785 5.334 4.785 -5.256 -5.256 -5.256 1.214 -6.984 2.508 7.935 -5.256 0.67 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.67 1.00 1.33 1.00 0.67 1.00 0.00 0.67 0.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.67 0.67 0.00 1.33 0.00 0.00 0.67 20 26 39 11 26 27 39 38 30 14 27 5 24 7 4 10 20 13 36 23 35 14 11 14 13 28 34 30 24 9 25 38 20 2 20 23 17 18 1 4 31 6 17 C H H N H H H H H C H S C N S N C N H C H C N C N H H H C N C H C S C C C C Mn S H N C 0.056 0.00 127 A 21.32 16.75 15.83 14.06 6.39 -4.41 3.71 3.28 3.25 -3.14 2.94 2.84 2.62 2.60 2.59 -2.09 2.02 1.95 1.80 -1.79 1.64 1.52 1.38 -1.38 1.26 1.25 -1.24 -1.23 -1.23 -1.17 1.16 -1.13 1.13 -1.11 -1.08 1.07 -1.05 -1.04 1.00 2 2 1 1 2 2 2 2 1 2 2 2 2 1 1 4 2 2 1 2 1 1 1 4 2 1 3 2 2 1 1 2 1 2 2 1 2 2 1 S S S S S P:x S S S P:x S S S P:y S S S S S P:z P:y P:x S S S S S S P:x P:x S P:x P:z P:x P:x P:z P:x P:y S 2.508 2.508 -6.615 -6.615 2.508 4.785 2.508 2.508 -6.615 7.935 2.508 2.508 2.508 -5.256 -6.615 5.334 2.508 2.508 -6.615 4.785 -7.106 -5.256 -6.615 5.334 -18.727 -6.615 10.220 -13.850 4.785 -5.256 -6.615 4.785 -5.256 4.785 4.785 -5.256 4.785 4.785 -6.615 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 0.00 2.00 1.00 0.00 2.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 0.67 0.00 0.00 1.00 26 27 26 27 35 14 30 32 35 6 37 34 36 20 34 2 28 33 32 23 11 20 33 5 6 36 14 14 15 14 37 19 23 24 17 17 22 14 30 H H H H H C H H H N H H H C H S H H H C N C H S N H C C C C H C C C C C C C H 0.114 0.00 128 A 12.13 6.70 5.50 5.28 5.24 4.47 3.46 3.46 3.37 2.84 2.69 2.65 2.65 2.59 2.32 2.12 1.86 -1.86 1.86 -1.63 1.56 -1.54 -1.53 1.52 1.40 1.38 1.27 1.24 1.21 1.18 1.15 1.08 1.06 1.05 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:z P:x S P:x P:z P:y P:y P:z P:x P:x S S P:z P:y P:x P:z P:y P:z P:y P:x D:z2 P:x P:x P:y P:x P:x P:y P:x S -5.256 -7.106 -5.256 -5.256 -7.106 -5.256 -5.256 2.508 -5.256 -6.984 -5.256 -7.106 -7.106 -7.106 -7.106 2.508 -6.615 4.785 -5.256 4.785 -5.256 4.785 7.935 -7.106 -5.256 -7.005 -5.256 -5.256 -7.106 -5.256 -7.106 -5.256 -7.106 -6.615 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.00 0.67 1.33 0.67 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 0.00 0.67 0.00 0.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 14 7 18 20 9 17 24 28 14 2 14 11 6 13 7 29 28 14 24 14 19 20 9 7 25 1 23 18 13 17 9 23 11 29 C N C C N C C H C S C N N N N H H C C C C C N N C Mn C C N C N C N H 0.178 0.00 129 A 15.17 14.82 14.45 12.19 10.35 8.61 -5.84 5.51 4.55 -4.52 4.33 -3.75 -3.55 -3.36 3.07 2.98 2.67 2.30 -2.27 2.16 1.88 1.46 1.43 1.32 -1.27 -1.21 1.14 1.11 1.00 2 2 1 1 2 1 2 2 2 2 1 4 2 2 2 1 1 1 1 1 1 1 1 2 3 4 1 1 2 S S S S S S P:z S S P:z P:z S P:x P:x S S P:x S P:z P:z P:z P:z S S P:z S P:z P:x S 2.508 2.508 -6.615 -6.615 2.508 -6.615 4.785 2.508 2.508 7.935 -5.256 5.334 4.785 4.785 2.508 -6.615 -5.256 -6.615 -5.256 -7.106 -5.256 -5.256 -6.615 2.508 3.656 5.334 -7.106 -5.256 -18.727 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.00 0.00 0.00 1.00 0.67 2.00 28 29 28 29 35 35 20 39 36 10 14 5 21 22 34 39 23 34 20 7 18 19 36 33 4 4 9 14 10 H H H H H H C H H N C S C C H H C H C N C C H H S S N C N 0.403 0.00 130 A 20.97 18.05 15.16 -13.57 9.74 9.01 8.54 6.92 6.05 5.96 -5.21 4.26 -3.88 -3.63 3.48 2.65 -2.63 2.55 -2.37 -2.17 2.02 -1.93 1.91 1.82 1.64 -1.64 -1.55 1.54 1.53 1.49 1.38 -1.37 1.31 1.28 1.21 1.19 1.13 1.08 1.04 1.02 2 2 2 4 1 1 1 2 1 2 2 3 2 2 2 1 1 2 2 2 2 4 1 1 1 2 2 2 2 2 3 2 1 1 1 1 1 5 2 1 S S S S S S S S S S P:y P:y P:x P:y S S P:y S P:y P:x S S S P:z P:x P:z P:z P:y S S S P:x P:y S S P:x S S P:x S 2.508 2.508 2.508 5.334 -6.615 -6.615 -6.615 2.508 -6.615 2.508 4.785 3.656 4.785 4.785 2.508 -6.615 -5.256 2.508 4.785 4.785 2.508 5.334 -6.615 -5.256 -5.256 4.785 4.785 4.785 2.508 2.508 -17.248 7.935 -5.256 -6.615 -6.615 -5.256 -6.615 1.214 4.785 -6.615 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.67 1.00 1.00 0.67 1.00 0.00 0.00 1.00 31 34 32 3 34 31 32 30 27 27 15 3 19 16 36 30 15 37 18 14 39 5 26 17 19 19 16 17 35 26 3 6 19 35 36 17 28 1 15 37 H H H S H H H H H H C S C C H H C H C C H S H C C C C C H H S N C H H C H Mn C H 0.499 0.00 131 A 42.65 34.13 -17.16 9.06 5.51 5.38 4.68 -4.21 4.07 3.80 -3.27 2.99 2.97 -2.82 -2.73 2.72 -2.10 2.06 1.73 1.72 1.71 1.64 -1.57 -1.48 1.46 -1.45 -1.34 -1.25 -1.10 1.06 -1.05 1.03 -1.01 2 1 2 2 1 1 2 3 2 1 3 1 2 2 3 1 2 1 2 1 5 1 2 3 2 2 3 2 2 1 2 1 4 S S P:z S S S S P:z S S S S S P:z S P:z P:x P:x P:z S S P:y P:z S S P:z P:x P:x P:x D:z2 P:x P:y S 2.508 -6.615 4.785 2.508 -6.615 -6.615 2.508 3.656 2.508 -6.615 10.220 -6.615 2.508 4.785 10.220 -5.256 4.785 -5.256 -6.984 -6.615 1.214 -7.106 4.785 41.177 2.508 4.785 3.656 4.785 4.785 11.731 4.785 -5.256 5.334 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.67 1.33 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 39 39 25 38 38 35 34 5 35 34 25 26 26 23 24 25 19 23 5 27 1 11 22 39 27 21 2 21 14 5 22 20 5 H H C H H H H S H H C H H C C C C C S H Mn N C H H C S C C S C C S 0.642 0.00 132 A 15.62 14.55 7.21 -6.72 6.24 4.88 4.13 4.10 -3.60 3.06 3.06 3.05 3.03 -2.90 2.89 2.88 2.78 2.67 -2.64 2.41 2.38 2.32 2.24 2.13 1.96 1.90 1.72 -1.71 -1.68 1.61 1.55 -1.50 -1.48 1.46 1.42 1.36 1.28 1.21 -1.18 1.17 1.17 1.14 1.13 1.09 -1.07 -1.07 1.01 1 2 1 2 1 2 1 1 2 1 2 1 2 3 1 1 1 2 2 1 1 1 2 1 1 1 2 4 2 1 1 2 2 2 2 3 2 1 2 1 4 2 1 2 3 2 5 S S P:x P:x P:y S P:x S P:x P:x S S S P:x P:x P:y S S P:x P:x P:y P:y S P:x S P:y S S P:y P:y S P:y P:x P:y P:y P:y P:x P:x P:y S S S P:y S S P:z S -6.615 2.508 -5.256 4.785 -5.256 2.508 -5.256 -6.615 4.785 -7.106 2.508 -6.615 2.508 3.656 -7.106 -7.106 -6.615 2.508 4.785 -5.256 -7.106 -7.106 2.508 -5.256 -6.615 -5.256 2.508 5.334 4.785 -5.256 -6.615 4.785 7.935 -6.984 -6.984 3.656 -6.984 -7.106 4.785 -6.615 -5.116 2.508 -5.256 2.508 10.220 4.785 1.214 1.00 0.00 0.67 0.00 0.67 0.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 0.67 1.00 0.67 0.00 0.00 0.00 0.67 1.00 0.00 0.00 1.33 1.33 0.00 1.33 1.00 0.00 1.00 2.00 0.00 0.67 0.00 0.00 0.00 0.00 34 34 23 19 21 31 21 27 17 12 30 29 27 3 13 13 31 32 23 17 11 12 29 24 30 25 33 5 15 23 33 16 12 5 4 5 3 11 23 35 1 37 20 36 19 19 1 H H C C C H C H C N H H H S N N H H C C N N H C H C H S C C H C N S S S S N C H Mn H C H C C Mn 0.695 0.00 133 A 15.22 15.03 8.35 8.16 4.96 4.89 -4.85 4.66 -4.01 -3.70 3.31 -3.30 3.27 -3.17 3.11 3.01 2.91 2.87 2.85 2.78 2.63 2.18 2.10 2.08 2.07 2.06 1.94 -1.91 -1.87 1.84 1.78 1.76 -1.56 1.53 -1.51 1.38 1.36 1.33 1.23 1.20 1.19 1.12 2 1 1 2 1 1 2 1 4 2 2 2 1 2 1 2 2 1 1 1 1 3 1 2 2 3 1 2 3 2 2 1 3 1 2 1 2 2 1 1 1 1 S S S S S P:y P:y P:z S P:x S P:z P:y P:y P:y P:x S P:z P:y P:y S S P:x P:z S P:x S S P:z S S P:x P:x P:y P:z P:z P:x P:z P:z P:z S D:xz 2.508 -6.615 -6.615 2.508 -6.615 -5.256 4.785 -5.256 5.334 4.785 2.508 4.785 -5.256 4.785 -5.256 -6.984 2.508 -5.256 -7.106 -7.106 -6.615 -17.248 -7.106 -6.984 2.508 3.656 -6.615 2.508 3.656 2.508 -13.850 -5.256 3.656 -7.106 4.785 -7.106 -6.984 4.785 -5.256 -5.256 -6.615 11.731 0.00 1.00 1.00 0.00 1.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 0.67 1.33 0.00 0.67 1.00 1.00 1.00 2.00 1.00 1.33 0.00 0.00 1.00 0.00 0.00 0.00 2.00 0.67 0.00 1.00 0.00 1.00 1.33 0.00 0.67 0.67 1.00 0.00 36 36 34 34 39 23 21 23 5 19 38 23 20 22 21 5 39 17 12 11 32 5 12 5 37 5 38 35 5 32 23 21 3 13 22 7 3 21 15 14 37 5 H H H H H C C C S C H C C C C S H C N N H S N S H S H H S H C C S N C N S C C C H S 0.833 0.00 134 A 17.60 9.31 8.93 -6.30 5.89 3.66 3.42 3.08 3.04 3.02 2.92 2.89 2.81 2.74 2.65 2.34 -2.30 2.09 2.03 2.00 1.95 1.92 -1.74 1.68 1.52 1.28 1.27 -1.23 -1.20 1.13 -1.13 1.09 1.09 1.05 -1.03 1 2 1 2 2 1 2 2 1 2 2 1 1 2 1 1 3 1 1 2 1 3 2 1 1 1 2 2 2 1 2 1 1 1 2 S P:x S P:x S S P:y S P:z P:y S P:z S P:z P:y P:x S P:z S S P:z P:z P:z S P:z P:y S P:z P:x P:z P:y P:x D:xz S P:x -6.615 -6.984 -6.615 7.935 2.508 -6.615 -6.984 -13.850 -5.256 -6.984 2.508 -5.256 -6.615 -6.984 -5.256 -7.106 10.220 -7.106 -6.615 2.508 -5.256 3.656 4.785 -6.615 -7.106 -7.106 2.508 4.785 4.785 -7.106 7.935 -7.106 11.731 -6.615 4.785 1.00 1.33 1.00 0.00 0.00 1.00 1.33 2.00 0.67 1.33 0.00 0.67 1.00 1.33 0.67 1.00 0.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 29 4 28 10 29 26 2 20 17 4 37 15 34 4 20 10 20 7 32 34 14 4 22 37 8 12 26 17 20 9 6 8 4 35 19 H S H N H H S C C S H C H S C N C N H H C S C H N N H C C N N N S H C 0.884 0.00 135 A 10.14 8.79 7.08 6.57 4.71 4.60 4.07 -3.90 3.89 3.44 -3.15 -3.11 3.08 2.97 2.89 2.50 2.39 2.31 2.24 2.16 -2.11 2.09 2.01 1.94 1.89 1.83 1.83 -1.66 1.63 1.63 -1.59 1.48 1.47 -1.39 1.30 1.16 1.15 1.14 1.12 1.08 1.06 1.05 -1.04 -1.01 1 1 1 2 1 1 1 2 1 1 2 4 1 1 1 2 2 1 2 2 2 2 2 1 1 1 2 2 3 1 2 1 1 3 3 2 3 1 2 3 1 1 2 2 S S P:z P:y S P:z S P:y P:y P:z P:x S P:x P:y P:z P:z P:x P:z S S P:z S S P:x P:z P:z P:z P:y S P:x P:z P:y P:x S P:y S P:x P:x P:y P:z D:xz P:z P:y P:z -6.615 -6.615 -5.256 -6.984 -6.615 -7.106 -6.615 7.935 -5.256 -5.256 4.785 5.334 -5.256 -5.256 -7.106 -6.984 -6.984 -7.106 2.508 2.508 7.935 2.508 -13.850 -5.256 -5.256 -7.106 -6.984 4.785 -17.248 -7.106 4.785 -7.106 -7.106 10.220 3.656 -13.850 3.656 -5.256 -6.984 3.656 11.731 -5.256 7.935 7.935 1.00 1.00 0.67 1.33 1.00 1.00 1.00 0.00 0.67 0.67 0.00 0.00 0.67 0.67 1.00 1.33 1.33 1.00 0.00 0.00 0.00 0.00 2.00 0.67 0.67 1.00 1.33 0.00 2.00 1.00 0.00 1.00 1.00 0.00 0.00 2.00 0.00 0.67 1.33 0.00 0.00 0.67 0.00 0.00 27 26 15 2 31 8 32 6 14 17 16 3 17 17 9 2 2 7 27 31 6 26 14 15 18 6 3 14 3 7 15 8 9 14 3 17 2 16 3 3 3 14 8 9 H H C S H N H N C C C S C C N S S N H H N H C C C N S C S N C N N C S C S C S S S C N N 0.956 0.00 136 A 11.57 9.62 6.29 5.90 5.19 5.07 -4.24 4.17 3.63 3.58 -3.01 3.00 2.99 2.86 2.77 2.41 2.06 2.01 1.68 1.62 1.50 1.50 1.42 1.42 1.42 -1.38 -1.30 1.25 1.22 1.21 1.17 1.11 1.09 -1.05 1.04 1.04 -1.03 -1.01 1 1 2 1 1 1 2 1 2 2 2 1 1 2 1 1 1 2 2 2 1 1 1 1 2 2 2 5 1 1 1 1 2 2 1 1 2 2 S S P:y S P:z S P:y P:z S S P:x P:z P:z P:y P:z S P:z P:x S S P:x P:x P:y P:x S P:z P:z S P:x S P:z P:x S P:y P:x P:y P:z P:z -6.615 -6.615 -6.984 -6.615 -5.256 -6.615 7.935 -5.256 2.508 2.508 7.935 -7.106 -7.106 -6.984 -7.106 -6.615 -5.256 -6.984 2.508 2.508 -5.256 -5.256 -7.106 -7.106 2.508 4.785 4.785 1.214 -5.256 -6.615 -5.256 -5.256 -13.850 7.935 -5.256 -5.256 7.935 7.935 1.00 1.00 1.33 1.00 0.67 1.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 1.33 1.00 1.00 0.67 1.33 0.00 0.00 0.67 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.67 0.67 2.00 0.00 0.67 0.67 0.00 0.00 27 29 2 26 15 28 6 17 27 29 10 8 9 4 7 30 14 4 30 26 15 17 6 8 34 14 15 1 20 34 18 23 14 10 14 21 6 8 H H S H C H N C H H N N N S N H C S H H C C N N H C C Mn C H C C C N C C N N 1.216 0.00 137 A 12.41 11.45 9.44 8.37 -6.06 6.06 5.83 4.18 4.10 -3.76 3.50 3.40 3.34 2.95 2.91 2.84 2.79 2.70 -2.62 2.59 2.54 -2.45 2.44 -2.33 2.11 -1.89 1.71 -1.48 -1.39 -1.36 -1.31 -1.14 -1.14 1.12 1.09 1.09 -1.06 1.01 5 4 2 1 4 1 1 2 3 2 1 1 2 3 2 2 2 1 2 2 2 2 1 2 2 4 2 2 2 4 2 3 2 1 1 3 3 1 S S S S S S S P:y S P:z S S S P:y P:x S S P:y P:x S P:x P:y P:x P:x S S S P:x P:y S P:z S P:y P:x S P:z S P:y 1.214 -5.116 2.508 -6.615 5.334 -6.615 -6.615 -6.984 -17.248 4.785 -6.615 -6.615 -13.850 3.656 -6.984 2.508 -13.850 -5.256 4.785 2.508 -6.984 4.785 -5.256 4.785 -13.850 5.334 2.508 4.785 4.785 5.334 4.785 10.220 4.785 -5.256 -6.615 3.656 10.220 -5.256 0.00 2.00 0.00 1.00 0.00 1.00 1.00 1.33 2.00 0.00 1.00 1.00 2.00 0.00 1.33 0.00 2.00 0.67 0.00 0.00 1.33 0.00 0.67 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.67 1 1 35 35 5 34 39 5 5 22 33 38 23 5 5 38 20 25 23 34 4 18 23 24 25 4 37 22 24 2 25 23 22 25 29 5 25 21 Mn Mn H H S H H S S C H H C S S H C C C H S C C C C S H C C S C C C C H S C C 1.297 0.00 138 A 15.08 8.42 -6.97 6.39 6.11 6.11 5.98 -5.90 5.66 5.15 5.13 4.61 4.49 4.46 -4.27 -4.25 4.11 -3.92 3.65 3.52 3.30 2.82 2.64 2.55 2.47 -2.34 2.21 2.17 2.00 1.99 1.95 1.82 1.72 -1.71 1.68 -1.66 -1.62 1.61 -1.58 1.54 -1.45 -1.33 1.26 -1.26 1.25 1.13 1.11 -1.06 1.05 5 2 2 1 4 1 3 2 2 2 1 1 2 2 2 4 1 2 2 1 1 2 3 2 1 2 3 3 1 1 1 1 2 4 1 2 2 3 2 1 2 3 3 2 2 1 2 2 1 S S P:z S S S P:y P:x S S S S S S P:y S S P:x P:y P:y S S P:y S S P:y S P:x S S P:x P:y P:y S S P:z P:y P:z P:y P:x P:x S P:z P:y P:y S S S P:z 1.214 2.508 4.785 -6.615 -5.116 -6.615 3.656 4.785 2.508 2.508 -6.615 -6.615 2.508 2.508 4.785 5.334 -6.615 4.785 -6.984 -5.256 -6.615 2.508 3.656 2.508 -6.615 4.785 -17.248 3.656 -6.615 -6.615 -5.256 -5.256 -6.984 5.334 -6.615 4.785 4.785 3.656 7.935 -5.256 7.935 10.220 3.656 4.785 4.785 -6.615 2.508 2.508 -5.256 0.00 0.00 0.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 0.67 1.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 1.00 1.00 0.67 0.67 1.33 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 1 38 25 26 1 39 3 19 34 39 34 28 32 33 24 3 38 16 3 19 32 35 5 30 35 18 3 3 33 30 19 25 2 5 31 19 22 3 6 16 10 17 5 14 19 29 29 31 25 Mn H C H Mn H S C H H H H H H C S H C S C H H S H H C S S H H C C S S H C C S N C N C S C C H H H C 1.333 0.00 139 A 14.56 13.13 8.27 6.96 6.07 -5.65 -5.17 -4.94 4.93 4.88 4.79 4.47 4.39 4.27 -3.90 3.85 3.21 3.09 2.89 2.71 2.64 -2.27 -2.24 2.22 2.16 -2.13 2.00 1.59 -1.55 -1.53 1.48 1.45 -1.38 1.35 -1.28 1.26 1.21 1.21 -1.18 1.17 -1.15 1.12 1.12 1.05 1.04 1.02 5 4 2 2 1 4 2 4 3 2 1 2 2 3 2 1 2 3 1 2 1 2 2 2 3 2 3 2 3 4 3 2 3 2 3 2 3 3 2 1 2 2 2 1 1 2 S S S S S S P:x S P:x P:y S P:y S P:y P:z P:y S S S S P:y P:y S S S P:x P:y P:y S S P:y S S P:y P:z P:z P:x S P:y P:x P:z P:x S S P:z S 1.214 -5.116 2.508 2.508 -6.615 5.334 4.785 5.334 3.656 -6.984 -6.615 -6.984 -13.850 3.656 4.785 -5.256 2.508 -17.248 -6.615 -13.850 -5.256 4.785 2.508 2.508 -17.248 4.785 3.656 -6.984 10.220 5.334 3.656 2.508 10.220 4.785 3.656 -6.984 3.656 -17.248 7.935 -5.256 4.785 4.785 -13.850 -6.615 -5.256 2.508 0.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 1.00 1.33 2.00 0.00 0.00 0.67 0.00 2.00 1.00 2.00 0.67 0.00 0.00 0.00 2.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 2.00 0.00 0.67 0.00 0.00 2.00 1.00 0.67 0.00 1 1 30 32 30 3 16 2 5 2 32 3 14 2 25 19 39 3 39 17 14 15 31 37 2 24 3 5 14 5 5 27 23 19 4 2 3 5 7 16 24 22 19 34 17 26 Mn Mn H H H S C S S S H S C S C C H S H C C C H H S C S S C S S H C C S S S S N C C C C H C H 1.579 0.00 140 A 23.19 21.46 -11.30 6.00 5.81 5.21 5.07 4.98 4.54 4.53 -4.21 -4.03 -3.97 3.82 3.40 2.70 2.63 2.48 2.47 2.21 1.95 1.88 1.84 -1.79 1.78 1.68 1.62 -1.61 -1.60 -1.55 1.46 1.36 1.34 1.29 -1.26 -1.24 1.23 1.22 1.22 -1.19 1.15 -1.14 1.11 -1.04 1 2 2 1 2 1 2 2 2 2 2 4 2 1 2 1 3 1 2 2 1 2 3 2 1 1 1 2 2 3 2 3 2 2 2 3 1 1 2 2 1 2 4 2 S S P:y S S S S P:x S S P:z S P:x S S P:x P:x S P:z P:z P:y S S P:z S S S P:y P:x S P:y P:y P:y P:y P:x S P:x P:z S P:z P:z P:y S P:x -6.615 2.508 4.785 -6.615 2.508 -6.615 2.508 -6.984 2.508 2.508 4.785 5.334 4.785 -6.615 -13.850 -5.256 3.656 -6.615 4.785 4.785 -5.256 -13.850 -17.248 4.785 -6.615 -6.615 -6.615 4.785 4.785 10.220 -6.984 3.656 4.785 4.785 7.935 10.220 -5.256 -5.256 2.508 4.785 -5.256 4.785 -5.116 4.785 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1.00 2.00 0.67 0.00 1.00 0.00 0.00 0.67 2.00 2.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.67 0.00 2.00 0.00 38 38 24 37 32 39 37 4 29 30 16 4 24 32 20 22 4 30 15 14 20 24 4 24 28 33 29 16 22 24 4 4 22 25 10 20 20 20 28 25 15 18 1 25 H H C H H H H S H H C S C H C C S H C C C C S C H H H C C C S S C C N C C C H C C C Mn C 1.719 0.00 141 A 20.86 13.58 10.92 7.68 7.04 6.30 -6.19 6.16 5.62 5.53 -5.42 3.96 -3.82 -3.73 -3.48 3.46 2.99 2.48 2.45 2.44 -1.93 1.88 1.76 1.65 1.61 -1.59 1.53 -1.48 -1.45 1.44 1.36 -1.31 1.30 -1.28 1.22 -1.21 -1.15 1.08 1.05 -1.01 1.00 2 1 1 2 2 1 2 2 1 1 2 2 2 2 2 3 1 2 1 1 4 1 2 2 1 2 2 2 3 1 3 2 2 2 1 1 2 2 2 2 2 S S S S S S P:y S S S P:y S P:x P:z P:y P:x S P:x S S S S P:y P:y S P:y P:x P:x P:y P:x S P:z S P:y P:x P:y P:z S P:z P:y S 2.508 -6.615 -6.615 2.508 2.508 -6.615 4.785 2.508 -6.615 -6.615 4.785 2.508 4.785 4.785 4.785 3.656 -6.615 4.785 -6.615 -6.615 5.334 -6.615 -6.984 -6.984 -6.615 4.785 -6.984 4.785 3.656 -5.256 -17.248 4.785 -13.850 7.935 -5.256 -5.256 4.785 2.508 4.785 7.935 -13.850 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.33 1.33 1.00 0.00 1.33 0.00 0.00 0.67 2.00 0.00 2.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 2.00 37 37 33 32 33 32 22 36 34 38 18 38 22 16 24 5 27 21 35 39 5 36 3 5 26 21 5 16 5 25 5 25 23 11 22 22 19 27 15 6 25 H H H H H H C H H H C H C C C S H C H H S H S S H C S C S C S C C N C C C H C N C 1.878 0.00 142 A 8.84 6.83 6.20 5.41 5.18 4.41 4.01 -3.90 3.79 -3.70 3.69 3.53 3.39 3.32 2.80 -2.64 2.29 2.25 2.12 1.98 1.98 1.96 1.90 1.85 1.80 -1.80 1.79 -1.79 1.79 -1.75 1.64 -1.62 1.55 1.53 1.51 -1.51 1.49 1.48 1.46 1.42 1.37 1.34 1.33 1.28 1.24 1.24 1.24 1.19 1.16 -1.09 -1.06 -1.05 -1.03 1 1 1 1 3 2 2 2 2 2 2 3 2 2 1 4 1 2 1 2 1 2 2 1 2 4 2 4 1 2 2 2 2 3 2 3 2 2 1 2 1 3 1 3 1 3 2 2 1 3 3 3 2 S S S S P:y S P:y P:y S P:x S P:x P:x S S S P:y S P:y S P:x S S P:y S S P:y S S P:z P:z P:x S P:z P:y S P:y S P:y P:y S S P:z P:y S S S P:y P:x P:z S P:x P:y -6.615 -6.615 -6.615 -6.615 3.656 2.508 -6.984 7.935 2.508 7.935 2.508 3.656 -6.984 2.508 -6.615 5.334 -5.256 -13.850 -5.256 2.508 -5.256 2.508 2.508 -5.256 2.508 5.334 -6.984 5.334 -6.615 7.935 4.785 4.785 -13.850 3.656 -6.984 10.220 4.785 2.508 -7.106 4.785 -6.615 -17.248 -5.256 3.656 -6.615 -17.248 -13.850 4.785 -7.106 3.656 10.220 3.656 4.785 1.00 1.00 1.00 1.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 0.00 0.67 2.00 0.67 0.00 0.67 0.00 0.00 0.67 0.00 0.00 1.33 0.00 1.00 0.00 0.00 0.00 2.00 0.00 1.33 0.00 0.00 0.00 1.00 0.00 1.00 2.00 0.67 0.00 1.00 2.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 27 26 28 29 2 29 2 6 26 10 31 4 4 27 38 4 14 20 19 33 20 37 36 25 28 2 4 5 31 6 21 19 14 2 3 14 22 38 6 25 34 4 20 4 37 2 24 19 10 4 22 2 24 H H H H S H S N H N H S S H H S C C C H C H H C H S S S H N C C C S S C C H N C H S C S H S C C N S C S C 2.106 0.00 143 A 17.10 -16.52 14.45 13.03 12.30 10.27 5.34 -5.29 4.44 4.14 3.53 3.23 -2.68 2.53 2.01 1.89 1.71 -1.67 1.62 1.53 -1.50 1.49 1.47 1.40 1.38 1.29 -1.25 1.23 1.22 1.18 1.17 -1.14 1.13 2 2 1 1 2 1 2 2 1 1 2 3 2 2 1 1 1 2 2 3 2 1 3 1 1 1 2 3 2 2 1 2 1 S P:z S S S S S P:z S S S P:z P:x P:z P:z P:z S P:y P:y S S P:z P:x S P:x P:x P:y S P:x S P:y P:y P:x 2.508 4.785 -6.615 -6.615 2.508 -6.615 2.508 4.785 -6.615 -6.615 2.508 3.656 4.785 4.785 -5.256 -5.256 -6.615 4.785 -6.984 41.177 2.508 -5.256 3.656 -6.615 -5.256 -5.256 4.785 41.177 4.785 2.508 -5.256 4.785 -5.256 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 1.00 0.00 1.33 0.00 0.00 0.67 0.00 1.00 0.67 0.67 0.00 0.00 0.00 0.00 0.67 0.00 0.67 30 16 30 32 32 36 36 22 37 38 31 3 16 15 16 22 31 24 5 32 37 15 5 29 25 22 22 30 21 29 23 25 21 H C H H H H H C H H H S C C C C H C S H H C S H C C C H C H C C C 2.152 0.00 144 A 12.01 9.01 7.03 5.97 5.23 3.91 3.87 3.42 3.24 2.97 2.96 2.93 2.90 2.29 -2.26 2.23 2.18 -2.16 2.16 2.13 2.07 2.01 -2.01 1.99 1.93 -1.79 1.73 1.69 -1.64 1.59 1.56 1.49 -1.42 1.37 -1.36 -1.35 -1.30 1.25 -1.25 1.25 -1.23 1.22 1.19 1.18 1.17 -1.15 -1.12 1.08 -1.08 1.07 -1.06 5 1 2 2 4 1 2 1 1 2 2 2 2 2 2 2 2 2 1 1 3 2 2 2 1 4 2 1 4 1 3 1 4 2 3 2 3 1 2 1 3 1 3 2 1 2 3 2 3 2 3 S S P:y S S S S P:y S P:z S P:x S P:x P:y S P:y P:x S S P:x S P:z S S S S P:x S P:y P:z S S P:x S P:z S S S P:y S P:z S P:y P:z P:z S S S P:x S 1.214 -6.615 -6.984 2.508 -5.116 -6.615 2.508 -5.256 -6.615 4.785 2.508 4.785 2.508 4.785 4.785 2.508 4.785 4.785 -6.615 -6.615 3.656 -13.850 4.785 -13.850 -6.615 5.334 2.508 -5.256 5.334 -5.256 3.656 -6.615 5.334 -6.984 10.220 4.785 10.220 -6.615 2.508 -5.256 10.220 -5.256 -17.248 4.785 -5.256 4.785 10.220 2.508 10.220 4.785 10.220 0.00 1.00 1.33 0.00 2.00 1.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 2.00 0.00 2.00 1.00 0.00 0.00 0.67 0.00 0.67 0.00 1.00 0.00 1.33 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.67 2.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1 38 2 33 1 37 38 14 31 25 37 15 35 22 24 32 16 24 33 35 4 14 16 24 30 3 27 14 5 22 2 29 2 4 14 20 21 32 34 19 17 25 2 18 22 24 20 31 24 17 23 Mn H S H Mn H H C H C H C H C C H C C H H S C C C H S H C S C S H S S C C C H H C C C S C C C C H C C C 2.270 0.00 145 A 25.94 17.88 -16.19 7.74 5.12 3.70 -3.27 3.18 2.54 2.50 2.42 -2.41 2.24 -2.19 2.05 1.97 1.93 1.89 1.77 1.71 1.59 1.51 1.44 1.31 1.25 1.24 1.23 1.19 1.19 1.16 1.15 1.15 1.13 1.13 -1.06 -1.05 -1.05 1 1 2 1 1 2 2 1 1 3 1 2 2 2 2 1 1 2 1 2 2 1 2 2 2 1 2 1 2 2 2 2 2 1 2 2 3 S S P:z P:z S S P:x S S P:x P:y P:x P:y P:z S P:y P:x S S S P:y P:x S P:y S P:x S P:z P:x P:y S S S D:z2 P:x P:z S -6.615 -6.615 4.785 -5.256 -6.615 2.508 4.785 -6.615 -6.615 3.656 -5.256 7.935 4.785 4.785 2.508 -5.256 -5.256 -13.850 -6.615 2.508 -6.984 -5.256 2.508 -6.984 2.508 -7.106 -13.850 -5.256 -6.984 4.785 2.508 2.508 2.508 11.731 4.785 4.785 10.220 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.67 0.67 2.00 1.00 0.00 1.33 0.67 0.00 1.33 0.00 1.00 2.00 0.67 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 36 22 22 28 36 22 29 32 4 25 10 16 16 39 23 25 20 31 30 4 22 32 5 31 10 21 20 4 15 37 38 33 5 16 25 24 H H C C H H C H H S C N C C H C C C H H S C H S H N C C S C H H H S C C C 2.345 0.00 146 A 26.47 24.87 -16.13 8.54 -8.12 5.82 5.39 4.95 4.92 4.40 4.26 3.82 3.68 2.98 2.48 2.41 -1.81 1.81 1.55 -1.50 -1.44 1.41 1.36 -1.27 1.19 1.12 1.08 -1.05 1.01 1 1 2 2 2 1 1 1 1 2 2 2 1 1 2 2 3 2 3 3 3 2 2 3 3 2 1 2 2 S S P:x S P:z P:y P:x S P:z P:y P:x P:x P:y P:y P:y S P:y P:z P:z S S S S P:x S S P:y P:y P:y -6.615 -6.615 4.785 2.508 4.785 -5.256 -5.256 -6.615 -5.256 -6.984 4.785 4.785 -5.256 -5.256 4.785 2.508 3.656 4.785 3.656 14.174 10.220 -13.850 2.508 3.656 -17.248 -18.727 10.954 4.785 4.785 1.00 1.00 0.00 0.00 0.00 0.67 0.67 1.00 0.67 1.33 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 31 30 16 31 16 19 16 26 16 3 17 15 17 15 15 34 3 19 3 9 18 15 33 3 3 8 31 16 24 H H C H C C C H C S C C C C C H S C S N C C H S S N H C C 2.635 0.00 147 A 16.47 14.46 9.66 6.88 5.41 4.55 -4.25 -3.90 3.87 3.77 3.47 3.31 3.23 3.14 -2.91 2.71 2.68 2.65 -2.63 -2.53 2.49 -2.44 2.41 -2.29 2.26 2.24 2.19 2.08 1.96 -1.96 -1.91 1.85 1.83 1.58 1.45 -1.43 1.41 -1.40 1.29 1.27 1.26 1.25 1.23 1.22 1.09 1.08 -1.06 -1.05 1.04 1.01 2 2 1 3 2 2 3 3 1 2 2 1 2 1 4 2 2 2 2 2 1 3 1 2 2 2 2 1 2 2 2 4 2 2 2 2 1 2 2 2 2 3 1 2 1 1 2 3 3 2 P:x P:y P:y P:x P:x S S S S P:z P:x P:y P:y P:x S S P:z P:y P:x P:y P:y S P:x S P:x P:y P:y S S S P:x S P:x P:x S P:z S P:x S P:y P:y P:y S S P:x P:y S S P:y P:y 4.785 4.785 -5.256 3.656 4.785 2.508 10.220 10.220 -6.615 4.785 4.785 -5.256 4.785 -5.256 5.334 2.508 4.785 4.785 4.785 4.785 -5.256 10.220 -5.256 -13.850 4.785 4.785 -6.984 -6.615 -13.850 2.508 4.785 -5.116 4.785 4.785 2.508 4.785 -6.615 4.785 -13.850 4.785 4.785 3.656 -6.615 -13.850 -5.256 -5.256 -13.850 10.220 3.656 4.785 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 2.00 0.00 0.00 1.33 1.00 2.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 2.00 0.67 0.67 2.00 0.00 0.00 0.00 22 16 16 5 15 38 15 21 38 16 21 15 24 22 3 35 21 18 24 21 22 17 21 17 16 22 2 39 14 39 23 1 19 17 27 25 30 25 18 19 23 4 34 15 15 24 23 23 3 20 C C C S C H C C H C C C C C S H C C C C C C C C C C S H C H C Mn C C H C H C C C C S H C C C C C S C 2.797 0.00 148 A 65.43 -7.10 -4.80 4.77 4.57 4.36 -3.91 3.74 3.67 3.63 3.49 3.42 3.18 3.17 -3.00 -2.90 -2.88 -2.85 2.71 2.69 2.58 2.56 -2.51 2.37 -2.26 2.04 2.04 -1.99 -1.95 -1.94 1.75 -1.71 1.68 1.67 1.62 1.47 -1.45 1.45 1.42 -1.41 1.39 -1.36 -1.31 -1.28 -1.27 1.23 1.21 -1.20 -1.19 -1.12 1.08 -1.05 1.04 -1.02 4 5 3 2 1 2 2 2 1 2 1 2 2 1 3 2 2 2 2 2 1 2 2 2 2 1 2 6 3 4 1 4 2 3 2 1 2 2 2 2 1 3 2 2 3 1 2 3 4 2 1 2 1 2 S S P:z P:x P:y P:z P:x S S S S P:z P:x P:z P:x P:x S P:y P:x P:x S S P:y S P:x S P:z S P:z S S S P:y P:x P:x S P:x P:y P:x P:z P:z S P:y P:z S S P:y P:y S P:z P:x P:z P:x S -5.116 1.214 3.656 4.785 -5.256 4.785 7.935 2.508 -6.615 2.508 -6.615 4.785 4.785 -5.256 3.656 4.785 2.508 4.785 4.785 4.785 -6.615 2.508 4.785 2.508 7.935 -6.615 -6.984 15.163 3.656 5.334 -6.615 5.334 4.785 -0.794 -6.984 -6.615 4.785 -6.984 4.785 4.785 -5.256 10.220 4.785 7.935 10.220 -6.615 -6.984 3.656 5.334 4.785 -5.256 4.785 -5.256 2.508 2.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.33 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 1.00 0.00 1.33 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 1.33 0.00 0.00 0.00 0.67 0.00 0.67 0.00 1 1 4 24 22 23 13 33 35 38 39 21 22 21 2 21 39 22 23 17 36 36 15 35 9 29 4 1 2 4 27 2 18 1 2 33 18 2 20 25 23 20 21 13 14 37 4 2 5 20 24 22 23 34 Mn Mn S C C C N H H H H C C C S C H C C C H H C H N H S Mn S S H S C Mn S H C S C C C C C N C H S S S C C C C H