AMS 2021.101 r94406 2021-05-14 2025-09-04T10:53:50.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 683.621682 AuxInfo=1/0/N:3;7;8;9;10;11;14;16;2;4;12;17;5;15;6;1;13/rA:21nTcK4ClK4O3OClClClClClK4TcClO3ClK4HHHH/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;s5;s5;s15;s15;/rC:-.0439,-.0345,1.8186;-3.6973,.0134,-.0026;-1.741,1.661,2.0011;-.0276,-3.6432,-.0318;-.027,-.058,4.0058;-.0379,-.012,.0086;1.6474,1.6533,2.0656;1.6544,-1.6795,-2.0302;-1.7344,-1.712,2.0177;1.6628,1.7,-1.9392;1.6489,-1.7287,1.9569;3.6196,-.0364,.0163;-.034,.0135,-1.8016;-1.7237,1.6965,-2.0016;-.0088,.0395,-3.9879;-1.7304,-1.676,-2.0016;-.0582,3.6213,.0448;-.9063,.1557,4.3867;.5683,.6467,4.3452;-.8903,-.1751,-4.3636;.5843,-.6683,-4.3246;/R:/0/N:3,14,7,9,10,16,11,8,17,2,12,4,5,15,6,1,13/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(16,17)/CRV:9.4,10.4,11.4,12.4,13.3,14.3,16.6,17.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1289.58492135 3639.56237661 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 0.0 0.0 1.852602 adf.R=1.967 K -3.5063 0.0 9.143013143971877e-17 adf.R=2.575 Cl -1.677765 1.677765 1.960338 adf.R=2.05 K 0.0 -3.5063 9.143013143971877e-17 adf.R=2.575 O 0.0 0.0 3.862602 adf.R=1.72 O 0.0 0.0 9.143013143971877e-17 adf.R=1.72 Cl 1.677765 1.677765 1.960338 adf.R=2.05 Cl 1.677765 -1.677765 -1.960338 adf.R=2.05 Cl -1.677765 -1.677765 1.960338 adf.R=2.05 Cl 1.677765 1.677765 -1.960338 adf.R=2.05 Cl 1.677765 -1.677765 1.960338 adf.R=2.05 K 3.5063 0.0 9.143013143971877e-17 adf.R=2.575 Tc 0.0 0.0 -1.852602 adf.R=1.967 Cl -1.677765 1.677765 -1.960338 adf.R=2.05 O 0.0 0.0 -3.862602 adf.R=1.72 Cl -1.677765 -1.677765 -1.960338 adf.R=2.05 K 0.0 3.5063 9.143013143971877e-17 adf.R=2.575 H -0.9563196562992362 0.08311446170670093 3.874631182470803 adf.R=1.30 H 0.294626632874464 0.5033535767138695 4.625117786072924 adf.R=1.30 H -0.9541535017054037 -0.07962734655100849 -3.932248111625569 adf.R=1.30 H 0.340863389879187 -0.7298845271247375 -4.38479040134952 adf.R=1.30 End Charge +2 BondOrders 1 3 1.0 1 5 1.0 1 6 1.0 1 7 1.0 1 9 1.0 1 11 1.0 2 3 1.0 2 9 1.0 2 14 1.0 2 16 1.0 4 8 1.0 4 9 1.0 4 11 1.0 4 16 1.0 12 7 1.0 12 8 1.0 12 10 1.0 12 11 1.0 13 6 1.0 13 8 1.0 13 10 1.0 13 14 1.0 13 15 1.0 13 16 1.0 17 3 1.0 17 7 1.0 17 10 1.0 17 14 1.0 18 5 1.0 19 5 1.0 20 15 1.0 21 15 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 2 XC GGA PBE End Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 2 2 SCF CONVERGED 683.621682 AuxInfo=1/0/N:3;7;8;9;10;11;14;16;2;4;12;17;5;15;6;1;13/rA:21nTcK4ClK4O3OClClClClClK4TcClO3ClK4HHHH/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;s5;s5;s15;s15;/rC:-.0439,-.0345,1.8186;-3.6973,.0134,-.0026;-1.741,1.661,2.0011;-.0276,-3.6432,-.0318;-.027,-.058,4.0058;-.0379,-.012,.0086;1.6474,1.6533,2.0656;1.6544,-1.6795,-2.0302;-1.7344,-1.712,2.0177;1.6628,1.7,-1.9392;1.6489,-1.7287,1.9569;3.6196,-.0364,.0163;-.034,.0135,-1.8016;-1.7237,1.6965,-2.0016;-.0088,.0395,-3.9879;-1.7304,-1.676,-2.0016;-.0582,3.6213,.0448;-.9063,.1557,4.3867;.5683,.6467,4.3452;-.8903,-.1751,-4.3636;.5843,-.6683,-4.3246;/R:/0/N:3,14,7,9,10,16,11,8,17,2,12,4,5,15,6,1,13/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(16,17)/CRV:9.4,10.4,11.4,12.4,13.3,14.3,16.6,17.6 1605.40433100 19.62922600 1708.93986893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Tc K Cl K O O Cl Cl Cl Cl Cl K Tc Cl O Cl K H H H H 1.800955 0.796794 -0.386531 0.793847 -0.379603 -1.451247 -0.372160 -0.372010 -0.383081 -0.390494 -0.390486 0.796725 1.800722 -0.383383 -0.379223 -0.385756 0.793826 0.128908 0.117011 0.127475 0.117710 1.341867 0.777433 -0.343998 0.771981 -0.782917 -1.089950 -0.332697 -0.331409 -0.332493 -0.339667 -0.339408 0.775799 1.340947 -0.332037 -0.781541 -0.344326 0.771292 0.397344 0.388859 0.395759 0.389164 1.507593 0.831188 -0.419849 0.815857 -0.692378 -1.093379 -0.400923 -0.400236 -0.415453 -0.422602 -0.422962 0.824797 1.506495 -0.415855 -0.691290 -0.419079 0.815383 0.384011 0.362908 0.382957 0.362818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Tc K Cl K O O Cl Cl Cl Cl Cl K Tc Cl O Cl K H H H H 0.758051 0.005811 0.057601 0.005769 0.000078 -0.021126 0.059830 0.058076 0.063055 0.062965 0.060829 0.005814 0.757175 0.060917 0.000055 0.059430 0.005749 -0.000010 -0.000033 -0.000002 -0.000033 0.641368 0.009310 0.067573 0.009599 0.015952 0.043264 0.070322 0.068295 0.075600 0.076001 0.073494 0.009514 0.640428 0.073198 0.015901 0.069591 0.009609 0.007598 0.007858 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43.143714 44.074352 44.214874 45.067083 45.908142 46.776651 48.224879 49.052044 49.803948 50.954328 51.360672 51.633845 52.487949 53.087236 54.879705 55.039816 55.094365 55.200759 55.655805 56.071150 56.113239 56.225288 56.729139 57.147579 57.211417 57.658799 57.822755 58.222086 58.389425 58.743117 58.803030 59.291672 59.394576 59.669677 60.050528 61.356671 61.428200 62.387396 62.858002 63.066218 64.506148 65.225096 66.266200 67.220865 68.702991 69.389334 69.811696 70.017172 70.218750 71.163628 71.261018 71.348186 71.709620 72.003834 72.503751 73.381851 75.001978 75.204700 75.797100 77.817175 79.241851 79.362176 79.568109 79.675035 80.535671 81.113682 81.721805 83.038709 91.131178 92.712712 93.453133 94.461414 102.594939 105.702303 126.096960 127.986216 134.953158 136.637170 139.233050 141.093268 141.934295 142.309928 144.716048 149.628899 150.587397 151.436488 153.715539 154.569079 181.756072 422.937490 423.110682 428.211609 429.106257 429.356982 429.735011 432.511414 435.762001 474.078996 474.776474 475.296029 476.975736 477.802345 478.567053 478.979236 479.047051 480.094832 480.243757 480.562897 481.505775 482.511098 482.874006 483.062693 483.580608 486.723666 487.027085 487.528907 488.105264 488.544903 491.543778 491.750685 493.087147 949.341789 974.249914 974.445492 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -3.12720009 -85.095489 2 GEOMETRY CONVERGED 0.00000000177109 0.00007123813188 0.00003196808153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Tc K Cl K O O Cl Cl Cl Cl Cl K Tc Cl O Cl K H H H H 0.9904 0.9717 -0.4371 0.9696 -0.5767 -0.7052 -0.4376 -0.4403 -0.4261 -0.4339 -0.4374 0.9720 0.9894 -0.4301 -0.5767 -0.4337 0.9697 0.3669 0.3691 0.3669 0.3692 0.8275 0.0040 0.0484 0.0038 -0.0066 -0.0666 0.0504 0.0487 0.0539 0.0538 0.0517 0.0040 0.8266 0.0517 -0.0066 0.0503 0.0038 0.0003 0.0002 0.0003 0.0002 A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B 1.0952 1.0839 0.9974 0.9951 1.9993 2.0001 0.9972 0.9951 0.9216 0.9217 0.9712 0.9733 1.9999 2.0007 2.0001 2.0009 1.9997 2.0005 1.9993 2.0001 1.9994 2.0002 0.9970 0.9948 1.0950 1.0838 1.9998 2.0005 0.9218 0.9218 1.9992 2.0000 0.9972 0.9951 0.2776 0.2773 0.2750 0.2748 0.2775 0.2772 0.2750 0.2748 3.2519 3.2324 2.9965 2.9954 5.7275 5.6811 2.9970 2.9959 2.3444 2.3508 2.3143 2.3772 5.7280 5.6796 5.7282 5.6816 5.7239 5.6722 5.7285 5.6768 5.7292 5.6796 2.9967 2.9956 3.2521 3.2326 5.7249 5.6753 2.3442 2.3506 5.7267 5.6785 2.9970 2.9959 0.0391 0.0391 0.0406 0.0406 0.0392 0.0392 0.0405 0.0404 3.0715 2.2748 0.0222 0.0216 0.0160 0.0131 0.0229 0.0223 0.0190 0.0192 0.0338 0.0355 0.0161 0.0133 0.0162 0.0133 0.0164 0.0134 0.0160 0.0131 0.0160 0.0131 0.0223 0.0217 3.0715 2.2756 0.0163 0.0134 0.0191 0.0192 0.0161 0.0132 0.0229 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -20.640 1.00 48 A 15.75 14.30 12.56 11.09 10.88 10.72 10.25 9.09 2 2 2 2 2 2 2 2 S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 9 13 14 8 11 10 7 12 Cl Cl Cl Cl Cl Cl Cl Cl -20.603 1.00 49 A 14.99 14.26 13.11 12.43 11.21 11.05 9.62 8.11 2 2 2 2 2 2 2 2 S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 10 7 9 12 13 14 11 Cl Cl Cl Cl Cl Cl Cl Cl -20.295 1.00 50 A 52.37 14.48 12.26 10.19 4.35 1.92 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 9 12 14 13 10 11 Cl Cl Cl Cl Cl Cl -20.290 1.00 51 A 30.14 27.45 19.21 8.53 6.81 2.66 1.54 1.12 2 2 2 2 2 2 1 1 S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 7 13 8 11 14 10 1 2 Cl Cl Cl Cl Cl Cl Tc Tc -20.277 1.00 52 A 34.79 34.12 13.78 7.32 5.08 1.09 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 8 10 14 11 13 9 Cl Cl Cl Cl Cl Cl -20.226 1.00 53 A 30.13 25.39 18.04 16.37 5.10 1.85 1.43 1.27 2 2 2 2 2 2 1 1 S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 7 13 10 14 11 8 2 1 Cl Cl Cl Cl Cl Cl Tc Tc -20.220 1.00 54 A 53.76 11.63 10.59 8.70 8.55 2.65 1.45 2 2 2 2 2 2 2 S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 7 9 10 14 13 11 Cl Cl Cl Cl Cl Cl Cl -20.210 1.00 55 A 53.00 16.43 14.24 6.11 3.75 3.65 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 11 14 8 12 10 9 Cl Cl Cl Cl Cl Cl -18.779 1.00 56 A 48.94 17.46 16.92 15.22 1 1 1 1 P:x P:y P:y P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 6 4 5 K K K K -18.771 1.00 57 A 46.36 20.55 12.95 11.80 4.78 1.95 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 5 3 4 6 6 3 K K K K K K -18.770 1.00 58 A 37.79 23.63 19.75 13.51 2.23 1.69 1.03 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 3 4 6 5 5 6 3 K K K K K K K -18.762 1.00 59 A 32.81 21.93 16.42 15.66 5.04 3.79 1.83 1.70 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 3 5 6 4 5 3 6 4 K K K K K K K K -18.760 1.00 60 A 37.01 21.41 13.24 12.53 5.14 2.63 2.54 2.47 1.70 1.00 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:z P:z P:z P:y P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 6 4 3 6 4 5 4 6 K K K K K K K K K K -18.741 1.00 61 A 32.09 25.57 18.64 15.54 4.95 1 1 1 1 1 P:y P:y P:x P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 4 6 3 5 4 K K K K K -18.740 1.00 62 A 39.22 32.98 7.31 5.18 4.97 4.25 2.43 1 1 1 1 1 1 1 P:z P:z P:y P:y P:y P:y P:z -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 6 3 5 4 4 K K K K K K K -18.734 1.00 63 A 32.07 24.52 12.99 11.04 8.47 3.55 2.45 2.04 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:z P:z P:x P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 3 6 6 5 3 5 4 K K K K K K K K -18.732 1.00 64 A 48.36 12.41 7.63 7.54 6.39 4.96 4.14 3.07 1.54 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:x P:z P:x P:z P:z -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 6 5 5 3 3 4 4 5 K K K K K K K K K -18.730 1.00 65 A 26.38 16.43 16.15 14.92 8.53 5.64 3.05 2.59 2.41 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:y P:z P:z P:x P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 4 4 4 6 3 6 5 3 K K K K K K K K K -18.724 1.00 66 A 38.70 27.29 10.45 8.53 6.05 2.32 1.51 1.50 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:x P:x P:z P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 4 4 6 5 3 3 4 K K K K K K K K -18.715 1.00 67 A 30.77 25.05 23.85 11.93 2.43 2.00 1.23 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 6 5 3 5 4 6 K K K K K K K -14.826 1.00 68 A 54.12 11.28 11.26 5.94 5.46 2.12 2.07 1.18 1.15 1.14 1 1 1 1 1 2 2 1 1 1 P:x S S P:y P:x S S D:xz S S -9.089 -6.493 -6.493 -9.089 -9.089 2.471 2.471 -6.613 -6.493 -6.493 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.00 1.00 1.00 17 20 21 17 15 20 21 2 18 19 O H H O O H H Tc H H -14.815 1.00 69 A 54.28 11.30 11.23 5.87 5.55 2.12 2.06 1.15 1.14 1.07 1 1 1 1 1 2 2 1 1 1 P:x S S P:y P:x S S S S D:xz -9.089 -6.493 -6.493 -9.089 -9.089 2.471 2.471 -6.493 -6.493 -6.613 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.00 1.00 1.00 15 18 19 15 17 18 19 20 21 1 O H H O O H H H H Tc -13.840 1.00 70 A 49.75 12.88 12.84 7.05 7.00 1.84 1.84 1.28 1.26 -1.18 -1.18 1 1 1 1 1 2 2 1 1 2 2 P:z D:z2 D:z2 P:z P:z D:z2 D:z2 P:y P:y S S -9.089 -6.613 -6.613 -9.089 -9.089 3.846 3.846 -9.089 -9.089 -5.052 -5.052 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.33 1.33 2.00 2.00 16 1 2 15 17 2 1 15 17 2 1 O Tc Tc O O Tc Tc O O Tc Tc -12.255 1.00 71 A 23.56 23.24 11.95 11.92 2.75 2.71 2.54 2.53 1.41 1.39 1.34 1.33 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y S S D:z2 D:z2 S S S S -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -6.613 -6.613 -6.493 -6.493 -6.493 -6.493 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 15 17 15 17 15 17 2 1 19 21 18 20 O O O O O O Tc Tc H H H H -11.915 1.00 72 A 33.21 9.85 9.81 8.05 7.81 6.98 3.99 3.95 1.55 1.50 1.13 1.11 1.08 1.03 1 1 1 1 1 1 1 1 1 1 2 2 1 1 P:y D:yz D:yz P:y P:y P:z P:z P:z S S P:z P:z P:x P:x -9.089 -6.613 -6.613 -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -8.622 -8.622 -9.089 -9.089 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.67 1.67 1.33 1.33 16 2 1 17 15 16 17 15 17 15 12 11 17 15 O Tc Tc O O O O O O O Cl Cl O O -11.685 1.00 73 A 64.34 12.81 12.80 1 1 1 P:x D:xz D:xz -9.089 -6.613 -6.613 1.33 1.00 1.00 16 2 1 O Tc Tc -11.512 1.00 74 A 29.54 11.08 11.07 10.98 5.98 5.87 4.14 4.12 1.59 1.57 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y P:y D:yz D:yz S S -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -24.020 -24.020 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 2.00 2.00 16 17 16 15 17 15 1 2 17 15 O O O O O O Tc Tc O O -10.526 1.00 75 A 6.77 6.47 5.59 5.55 5.38 5.20 4.94 4.81 4.68 4.66 4.23 3.99 3.91 3.88 3.77 3.70 3.70 3.68 3.54 3.46 1.31 1.22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 D:z2 D:z2 P:y P:y P:x P:x P:y P:y P:x P:x S S P:y P:y P:y P:x P:x P:y P:x P:x S S -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 0.762 0.762 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 2 1 13 9 9 13 10 8 8 10 2 1 7 14 12 7 14 11 12 11 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -10.415 1.00 76 A 18.73 15.63 6.65 6.39 6.29 6.14 6.01 6.00 5.73 5.61 1.60 1.41 1.08 1.02 1 1 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:x P:y P:y P:y P:y P:x P:x P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 9 8 9 13 10 8 13 10 11 11 14 14 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -10.373 1.00 77 A 23.42 14.41 6.94 6.88 6.59 6.39 3.34 3.18 3.11 3.00 2.38 2.20 2.14 2.08 2.08 2.01 1.85 1.79 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:y P:y P:x P:x P:y P:y P:x P:x P:x P:y P:y P:y P:x P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 7 7 12 12 9 9 13 13 10 11 10 8 11 8 14 14 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -10.371 1.00 78 A 10.58 10.00 7.58 6.75 6.13 5.75 5.39 3.77 3.33 3.16 2.98 2.85 2.80 2.65 2.61 2.55 2.02 1.85 1.76 1.73 1.24 1.19 1.13 2 2 2 2 1 2 2 2 2 2 1 1 2 2 2 2 1 1 2 1 2 3 3 P:x P:y P:y P:x D:xy P:x P:y P:y P:x P:x D:z2 D:z2 S P:y S P:y P:y P:y P:x P:z P:x S S -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -5.052 -8.622 -5.052 -8.622 -9.089 -9.089 -8.622 -9.089 -8.622 0.762 0.762 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2.00 1.67 2.00 1.67 1.33 1.33 1.67 1.33 1.67 0.00 0.00 14 14 11 11 2 7 7 12 8 12 2 1 2 8 1 10 17 15 10 16 9 2 1 Cl Cl Cl Cl Tc Cl Cl Cl Cl Cl Tc Tc Tc Cl Tc Cl O O Cl O Cl Tc Tc -10.175 1.00 79 A 16.74 16.41 12.58 11.71 4.97 4.95 2.45 2.42 2.24 2.14 1.81 1.71 1.57 1.38 1.32 1.25 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 2 P:y P:y P:z P:z D:yz D:yz P:x P:x P:z P:z P:z P:z D:z2 D:z2 P:x P:x -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 17 15 17 15 1 2 17 15 14 7 9 8 2 1 7 14 O O O O Tc Tc O O Cl Cl Cl Cl Tc Tc Cl Cl -10.025 1.00 80 A 20.09 17.83 4.14 4.14 4.10 4.05 3.98 3.98 3.80 3.78 3.77 3.69 3.60 3.58 3.54 3.48 3.35 3.22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:x P:x P:x P:y P:x P:y P:y P:x P:x P:y P:y P:y P:x P:x P:y P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 13 9 11 13 14 14 9 12 10 11 10 7 8 7 8 12 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.945 1.00 81 A 20.24 17.93 4.26 4.24 4.18 3.99 3.88 3.79 3.79 3.73 3.68 3.57 3.54 3.44 3.37 3.28 3.08 2.95 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:x P:x P:y P:y P:x P:x P:y P:y P:y P:y P:x P:x P:y P:y P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 8 7 10 12 9 14 8 7 13 11 10 12 9 14 13 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.838 1.00 82 A 14.46 13.95 12.16 11.32 5.94 3.86 3.79 3.52 3.11 3.03 1.95 1.83 1.52 1.40 1.30 1.20 1.13 1.06 1 1 1 1 1 2 2 1 2 2 2 2 1 1 2 2 2 2 P:z P:z P:y P:y P:z P:x P:x P:y P:x P:x P:z P:z P:x P:x P:y P:y P:y P:y -9.089 -9.089 -9.089 -9.089 -9.089 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -1.119 -1.119 1.33 1.33 1.33 1.33 1.33 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 0.00 0.00 15 17 15 17 16 12 11 16 10 13 7 14 15 17 12 11 1 2 O O O O O Cl Cl O Cl Cl Cl Cl O O Cl Cl Tc Tc -9.151 1.00 83 A 13.62 13.08 9.13 8.93 8.65 8.27 6.25 6.14 3.86 3.44 3.19 2.59 2.38 1.84 1.76 1.19 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x D:xz P:x P:x D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -8.622 -8.622 -1.119 -6.613 -8.622 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 0.00 1.00 1.67 1.67 1.00 9 13 11 14 8 10 12 7 2 13 9 1 2 10 8 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Tc Cl Cl Tc -9.127 1.00 84 A 12.74 11.98 7.80 7.35 7.19 6.99 4.82 4.71 4.63 4.03 3.89 3.54 3.37 3.35 3.01 1.71 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 P:y P:y P:y P:y P:y P:y P:x P:x D:xz P:y P:y P:x D:xz P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 0.00 0.00 8 10 9 13 12 7 10 8 1 11 14 13 2 9 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Tc Cl Tc Tc -8.937 1.00 85 A 10.79 10.46 9.62 9.58 9.08 8.67 8.06 7.79 2.64 2.57 2.09 2.07 2.03 1.96 1.68 1.54 1.53 1.47 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:z P:y P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -9.089 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.33 1.67 1.33 1.67 1.67 1.67 1.67 1.67 11 12 14 7 13 10 9 8 2 1 17 11 15 12 14 9 7 8 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc O Cl O Cl Cl Cl Cl Cl -8.899 1.00 86 A 8.29 8.26 7.95 7.79 5.45 5.43 5.35 5.28 5.24 5.07 3.92 3.86 3.83 3.80 1.84 1.81 1.70 1.62 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:z P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.33 1.33 0.00 0.00 7 12 11 14 10 8 13 9 15 17 12 11 14 7 15 17 1 2 Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Cl Cl O O Tc Tc -8.628 1.00 87 A 13.81 13.79 11.25 10.58 6.88 6.75 5.85 5.63 4.62 4.38 1.08 1.01 1 1 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 9 8 10 13 11 12 7 14 12 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.591 1.00 88 A 19.34 17.59 16.36 15.04 5.10 4.65 4.46 4.11 2.42 2.40 2.16 2.13 2 2 2 2 2 2 2 2 1 1 2 2 P:z P:z P:z P:z P:z P:z P:z P:z D:yz D:yz P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 0.00 0.00 13 10 12 11 9 8 7 14 2 1 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -8.386 1.00 89 A 16.70 15.16 9.56 9.52 7.93 7.84 6.65 6.57 3.91 3.06 2.44 2.31 2 2 1 1 2 2 1 1 2 2 1 1 P:z P:z D:yz D:yz P:z P:z P:y P:y P:z P:z P:z P:z -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -9.089 -9.089 1.67 1.67 1.00 1.00 1.67 1.67 1.33 1.33 1.67 1.67 1.33 1.33 9 8 1 2 7 14 17 15 10 13 17 15 Cl Cl Tc Tc Cl Cl O O Cl Cl O O -8.200 1.00 90 A 20.42 20.36 16.80 14.58 7.33 6.36 5.06 4.21 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 13 8 9 14 7 11 12 Cl Cl Cl Cl Cl Cl Cl Cl -8.134 1.00 91 A 16.52 13.16 11.00 10.10 7.45 7.06 5.77 4.69 4.36 1.51 1.31 1.29 1.22 1.18 1.14 -1.14 1.11 1.11 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:x P:z P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 9.585 -8.622 -8.622 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 7 14 12 16 11 9 13 8 10 14 11 8 9 7 10 16 13 12 Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl -8.099 1.00 92 A 28.72 27.34 9.29 9.27 4.08 2.31 2.07 2.05 1.70 1.59 1.59 1.44 1.41 1.17 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:y P:z P:z P:z P:y P:z P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -1.119 -1.119 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.33 1.67 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 11 12 10 13 16 7 2 1 13 14 12 11 10 9 Cl Cl Cl Cl O Cl Tc Tc Cl Cl Cl Cl Cl Cl -8.071 1.00 93 A 24.64 23.50 11.64 11.41 3.61 2.25 2.22 2.21 2.12 2.11 1.91 1.88 1.54 1.52 1.52 1.04 2 2 2 2 1 2 1 1 1 1 2 2 2 2 2 2 P:z P:z P:z P:z P:y P:y P:y P:z P:z P:y P:y P:y P:z P:y P:z P:y -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -9.089 -9.089 -9.089 -9.089 -8.622 -8.622 -1.119 -8.622 -1.119 -8.622 1.67 1.67 1.67 1.67 1.33 1.67 1.33 1.33 1.33 1.33 1.67 1.67 0.00 1.67 0.00 1.67 14 7 8 9 16 7 17 17 15 15 14 9 2 8 1 12 Cl Cl Cl Cl O Cl O O O O Cl Cl Tc Cl Tc Cl -8.032 1.00 94 A 11.01 10.74 10.48 10.17 10.05 9.72 8.84 8.58 3.78 2.92 2.86 2.17 1.24 1.12 1.04 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 14 11 7 9 12 13 8 10 8 10 14 11 9 16 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl -8.018 1.00 95 A 10.73 10.65 8.87 8.84 8.75 8.57 8.00 7.83 3.65 3.09 2.79 2.61 2.44 2.28 2.12 1.98 1.83 1.56 1.48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 11 14 12 8 7 10 9 13 13 10 9 12 11 8 7 14 16 14 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl -7.980 1.00 96 A 12.99 12.16 11.99 11.41 9.43 9.38 9.07 8.83 4.01 3.70 2.55 2.36 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 12 9 13 8 14 10 11 9 13 7 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.966 1.00 97 A 13.10 12.65 12.03 11.81 9.99 9.93 8.39 8.35 3.93 3.57 2.50 2.33 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 10 14 11 7 12 9 13 8 10 14 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.778 1.00 98 A 15.55 14.99 12.94 12.38 11.38 10.97 10.62 10.10 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 12 10 13 14 7 8 9 Cl Cl Cl Cl Cl Cl Cl Cl -7.570 1.00 99 A 8.67 8.66 8.65 8.49 8.43 8.16 8.13 8.10 4.39 4.22 4.22 4.21 4.20 4.01 4.00 3.90 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:x P:y P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 13 13 11 14 9 9 14 12 10 10 12 7 7 8 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.565 1.00 100 A 8.85 8.56 8.51 8.50 8.45 8.20 8.10 8.04 4.25 4.24 4.22 4.16 4.11 4.06 4.03 4.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:y P:y P:y P:x P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 10 10 12 7 7 8 8 13 11 13 11 14 9 14 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.491 1.00 101 A 30.88 29.80 2.59 2.48 2.44 2.42 2.40 2.40 2.35 2.35 2.31 2.26 2.25 2.24 2.22 2.21 2.21 2.11 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:x P:y P:x P:x P:x P:y P:x P:x P:x P:x P:y P:y P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 10 11 12 10 13 8 12 11 8 14 7 9 13 14 7 9 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.435 1.00 102 A 30.80 29.71 2.59 2.51 2.51 2.46 2.37 2.36 2.36 2.34 2.34 2.33 2.31 2.30 2.25 2.21 2.20 2.17 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:x P:y P:x P:x P:x P:y P:x P:x P:x P:y P:y P:x P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 11 10 13 11 12 14 9 8 14 10 13 12 8 9 7 7 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.326 1.00 103 A 28.50 28.48 6.64 6.40 5.85 5.65 3.33 3.19 2.90 2.83 1 1 2 2 2 2 2 2 2 2 D:xz D:xz P:z P:z P:z P:z P:z P:z P:z P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 12 13 7 9 11 10 14 8 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -6.295 1.00 104 A 29.36 29.31 6.39 6.24 5.64 5.23 3.05 2.99 2.71 2.50 1 1 2 2 2 2 2 2 2 2 D:yz D:yz P:z P:z P:z P:z P:z P:z P:z P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 11 10 14 8 12 13 7 9 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -5.019 0.00 105 A 33.97 33.92 23.34 -1.75 1 1 1 2 D:xz D:xz P:x P:x -6.613 -6.613 -9.089 9.585 1.00 1.00 1.33 0.00 1 2 16 16 Tc Tc O O -4.952 0.00 106 A 34.07 34.03 23.13 -1.75 1 1 1 2 D:yz D:yz P:y P:y -6.613 -6.613 -9.089 9.585 1.00 1.00 1.33 0.00 2 1 16 16 Tc Tc O O -3.691 0.00 107 A 26.00 23.67 3.58 3.56 3.53 3.53 3.32 3.24 3.23 3.19 1.97 1.91 1.90 1.89 1.85 1.79 1.74 1.70 1.69 1.68 1 1 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 D:xy D:xy P:x P:y P:y P:x P:x P:y P:y P:x P:x D:z2 P:y P:y P:x D:z2 P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1 2 12 12 7 7 13 13 9 9 10 2 10 8 8 1 11 14 11 14 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Tc Cl Cl Cl Cl -3.670 0.00 108 A 27.45 27.32 7.27 3.37 3.31 3.30 3.26 3.18 3.16 2.66 1.19 1.19 1.18 1.17 1 1 1 2 2 2 2 1 1 1 2 2 2 2 D:z2 D:z2 D:xy 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1.11 1.11 1.10 1 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z S S P:z P:z P:x P:x P:y P:x P:y P:x P:y P:x P:y P:x P:x P:x P:y P:y P:y P:y -6.613 -6.613 -9.089 -5.052 -5.052 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 2.00 2.00 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 16 1 2 17 15 11 14 11 7 12 12 14 10 7 8 13 9 8 10 9 13 Tc Tc O Tc Tc O O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -1.372 0.00 111 A 15.17 15.02 15.01 14.11 7.81 7.77 3.35 3.33 2.56 2.54 2.40 2.37 1.62 1.58 1.57 1.47 1.47 1.38 1.37 1.37 -1.03 -1.02 2 2 2 2 3 3 2 2 1 1 1 1 3 2 2 2 2 3 3 3 3 3 S S S S S S S S S S S S S S S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 0.253 2.471 2.471 2.471 2.471 0.253 0.253 0.253 5.298 5.298 1.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 4 6 5 2 1 2 1 20 18 21 19 3 20 18 21 19 5 4 6 13 10 K K K K Tc Tc Tc Tc H H H H K H H H H K K K Cl Cl -0.733 0.00 112 A 31.74 31.70 3.97 3.95 3.76 3.62 3.28 3.27 3.25 3.16 2.46 2.37 1.99 1.89 1.10 2 2 3 3 1 1 1 2 2 1 2 2 2 2 2 S S S S S S S S S S S S S S P:y -2.317 -2.317 0.762 0.762 -6.493 -6.493 -6.493 -5.052 -5.052 -6.493 2.471 2.471 2.471 2.471 -0.622 1.00 1.00 0.00 0.00 1.00 1.00 1.00 2.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 6 4 2 1 21 19 18 1 2 20 21 19 18 20 5 K K Tc Tc H H H Tc Tc H H H H H K -0.708 0.00 113 A 50.87 48.02 1.56 1.54 2 2 2 2 S S P:x P:x -2.317 -2.317 -0.622 -0.622 1.00 1.00 0.00 0.00 5 3 6 4 K K K K -0.624 0.00 114 A 18.27 18.21 8.78 8.77 6.92 6.91 5.68 5.57 4.30 4.19 3.45 3.36 2.47 2.41 -1.89 -1.88 1.58 -1.23 -1.19 1.08 1.06 2 2 3 3 2 2 1 1 1 1 2 2 2 2 2 2 2 3 3 2 2 S S S S S S S S S S S S S S P:z P:z P:z S S P:z P:z -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 -0.622 5.298 5.298 -0.622 -0.622 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 2 1 1 2 18 20 21 19 18 20 21 19 2 1 3 10 13 4 6 K K Tc Tc Tc Tc H H H H H H H H Tc Tc K Cl Cl K K -0.319 0.00 115 A 31.47 30.90 26.63 26.56 -3.20 -3.14 -3.06 -3.06 2 2 2 2 3 3 3 3 S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 3 5 4 6 3 5 4 6 K K K K K K K K -0.228 0.00 116 A 13.00 12.98 8.95 8.64 8.56 8.05 8.05 7.06 4.55 4.48 4.34 4.31 2.15 2.13 -1.49 -1.47 1.16 1.13 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 S S S S S S S S S S S S S S P:z P:z S S -2.317 -2.317 -2.317 -6.493 -6.493 -6.493 -6.493 -2.317 2.471 2.471 2.471 2.471 -5.052 -5.052 -1.119 -1.119 0.762 0.762 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 4 6 3 18 20 21 19 5 18 20 19 21 1 2 1 2 1 2 K K K H H H H K H H H H Tc Tc Tc Tc Tc Tc -20.592 1.00 48 A 16.03 14.35 12.63 11.07 10.76 10.55 10.33 9.03 2 2 2 2 2 2 2 2 S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 9 13 14 8 11 10 7 12 Cl Cl Cl Cl Cl Cl Cl Cl -20.555 1.00 49 A 15.16 14.16 13.35 12.57 11.19 10.96 9.60 7.92 2 2 2 2 2 2 2 2 S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 10 7 9 12 13 14 11 Cl Cl Cl Cl Cl Cl Cl Cl -20.254 1.00 50 A 52.61 13.69 12.71 11.18 3.40 1.48 1.30 2 2 2 2 2 2 2 S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 9 12 13 14 10 11 7 Cl Cl Cl Cl Cl Cl Cl -20.249 1.00 51 A 30.40 24.10 20.06 8.58 8.17 3.08 1.60 1.18 1.16 2 2 2 2 2 2 1 1 2 S S S S S S D:xy D:xy S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 7 13 8 11 14 10 1 2 12 Cl Cl Cl Cl Cl Cl Tc Tc Cl -20.235 1.00 52 A 34.54 33.65 14.64 7.18 5.25 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 8 10 14 11 13 Cl Cl Cl Cl Cl -20.184 1.00 53 A 33.53 27.40 15.91 14.16 4.89 1.26 1.15 2 2 2 2 2 1 2 S S S S S D:xy S -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -20.730 2.00 2.00 2.00 2.00 2.00 1.00 2.00 7 13 10 14 11 2 8 Cl Cl Cl Cl Cl Tc Cl -20.178 1.00 54 A 54.54 12.25 10.91 10.51 7.06 1.09 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 12 10 9 14 7 13 Cl Cl Cl Cl Cl Cl -20.167 1.00 55 A 54.80 15.49 14.21 5.38 3.59 3.49 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 11 14 8 12 10 9 Cl Cl Cl Cl Cl Cl -18.778 1.00 56 A 48.64 17.57 17.06 15.23 1 1 1 1 P:x P:y P:y P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 6 4 5 K K K K -18.769 1.00 57 A 44.39 19.56 13.28 11.55 6.05 3.23 1.37 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 4 6 6 3 5 K K K K K K K -18.769 1.00 58 A 37.06 23.42 18.15 13.07 3.70 2.44 1.70 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 3 4 6 5 5 6 3 K K K K K K K -18.760 1.00 59 A 20.37 18.66 13.44 12.94 9.42 8.95 7.34 6.96 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:z P:z P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 5 3 6 4 6 4 K K K K K K K K -18.758 1.00 60 A 21.91 19.14 11.68 11.01 9.70 9.31 7.87 7.50 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:z P:z P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 3 5 6 4 6 4 K K K K K K K K -18.740 1.00 61 A 31.93 25.14 18.89 15.24 5.32 1 1 1 1 1 P:y P:y P:x P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 4 6 3 5 4 K K K K K -18.737 1.00 62 A 36.31 30.24 9.05 6.38 5.84 5.31 2.32 1.41 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:y P:y P:z P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 6 3 5 4 4 4 K K K K K K K K -18.732 1.00 63 A 30.52 23.06 17.56 10.48 8.37 2.94 1.81 1.30 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:z P:z P:x P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 3 6 6 5 3 5 5 K K K K K K K K -18.730 1.00 64 A 42.67 10.24 9.23 7.68 6.78 6.65 6.60 3.32 2.52 1.34 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:z P:y P:x P:z P:z P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 6 5 4 3 5 3 5 4 6 K K K K K K K K K K -18.728 1.00 65 A 25.26 15.61 14.97 14.25 9.27 7.18 3.13 2.86 2.50 1.77 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:y P:z P:y P:x P:z P:z -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 4 4 4 6 3 3 5 6 5 K K K K K K K K K K -18.721 1.00 66 A 40.90 29.83 8.60 7.17 5.30 1.98 1.49 1.26 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:x P:x P:z P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 4 4 6 5 3 3 4 K K K K K K K K -18.712 1.00 67 A 30.85 25.20 24.00 12.05 2.24 1.78 1.12 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 6 5 3 5 4 6 K K K K K K K -14.826 1.00 68 A 54.78 11.39 11.37 6.01 4.92 2.14 2.09 1.09 1.03 1.02 1 1 1 1 1 2 2 1 1 1 P:x S S P:y P:x S S D:xz S S -9.089 -6.493 -6.493 -9.089 -9.089 2.471 2.471 -6.613 -6.493 -6.493 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.00 1.00 1.00 17 20 21 17 15 20 21 2 18 19 O H H O O H H Tc H H -14.815 1.00 69 A 54.93 11.40 11.35 5.94 5.00 2.15 2.08 1.03 1.03 1 1 1 1 1 2 2 1 1 P:x S S P:y P:x S S S S -9.089 -6.493 -6.493 -9.089 -9.089 2.471 2.471 -6.493 -6.493 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.00 1.00 15 18 19 15 17 18 19 20 21 O H H O O H H H H -13.768 1.00 70 A 51.06 11.93 11.89 7.30 7.24 1.80 1.80 1.35 1.32 -1.30 -1.30 1 1 1 1 1 2 2 1 1 2 2 P:z D:z2 D:z2 P:z P:z D:z2 D:z2 P:y P:y S S -9.089 -6.613 -6.613 -9.089 -9.089 3.846 3.846 -9.089 -9.089 -5.052 -5.052 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.33 1.33 2.00 2.00 16 1 2 15 17 2 1 15 17 2 1 O Tc Tc O O Tc Tc O O Tc Tc -12.241 1.00 71 A 23.79 23.46 12.03 12.01 2.78 2.74 2.29 2.28 1.40 1.38 1.34 1.33 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y S S D:z2 D:z2 S S S S -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -6.613 -6.613 -6.493 -6.493 -6.493 -6.493 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 15 17 15 17 15 17 2 1 19 21 18 20 O O O O O O Tc Tc H H H H -11.885 1.00 72 A 32.61 8.55 8.51 8.47 8.22 8.17 4.51 4.47 1.65 1.61 1.10 1.09 1.09 1.04 1 1 1 1 1 1 1 1 1 1 2 1 2 1 P:y D:yz D:yz P:y P:y P:z P:z P:z S S P:z P:x P:z P:x -9.089 -6.613 -6.613 -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -8.622 -9.089 -8.622 -9.089 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.67 1.33 1.67 1.33 16 2 1 17 15 16 17 15 17 15 12 17 11 15 O Tc Tc O O O O O O O Cl O Cl O -11.658 1.00 73 A 67.29 11.60 11.57 1 1 1 P:x D:xz D:xz -9.089 -6.613 -6.613 1.33 1.00 1.00 16 2 1 O Tc Tc -11.507 1.00 74 A 33.12 11.16 10.46 10.33 5.54 5.44 4.11 4.10 1.49 1.47 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y P:y D:yz D:yz S S -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -24.020 -24.020 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 2.00 2.00 16 16 17 15 17 15 1 2 17 15 O O O O O O Tc Tc O O -10.387 1.00 75 A 6.28 6.08 6.06 5.59 5.50 5.20 5.15 5.06 4.96 4.65 4.05 4.02 4.00 3.97 3.87 3.52 3.51 3.39 3.31 3.19 1.30 1.17 2 2 2 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 P:x P:y P:y D:z2 P:x D:z2 P:x P:y P:y P:x P:y P:y P:x P:x S S P:y P:y P:x P:x S S -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 0.762 0.762 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 1.67 1.67 1.67 1.67 0.00 0.00 9 9 13 2 13 1 8 10 8 10 7 14 14 7 2 1 12 11 12 11 2 1 Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc -10.302 1.00 76 A 16.24 13.64 7.60 7.44 6.94 6.88 6.86 6.61 6.27 6.05 1.23 1.04 1 1 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:x P:y P:y P:y P:y P:x P:x P:x P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 8 9 8 9 10 13 10 13 11 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -10.264 1.00 77 A 10.33 9.67 8.23 7.53 7.20 6.40 5.37 5.15 4.51 2.67 2.63 2.56 2.49 2.38 2.22 2.02 1.90 1.27 1.26 1.11 1.03 2 2 2 2 2 2 1 2 2 1 1 2 1 2 1 1 2 2 2 2 3 P:x P:y P:x P:y P:y P:x D:xy P:y P:x D:z2 D:xy S P:y S D:z2 P:y P:x P:y P:x P:y S -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -5.052 -9.089 -5.052 -6.613 -9.089 -8.622 -8.622 -8.622 -8.622 0.762 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.00 2.00 1.33 2.00 1.00 1.33 1.67 1.67 1.67 1.67 0.00 7 7 14 14 12 12 1 11 11 1 2 1 17 2 2 15 9 9 8 13 1 Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Tc Tc O Tc Tc O Cl Cl Cl Cl Tc -10.257 1.00 78 A 18.44 18.32 5.48 5.42 5.12 5.12 3.86 3.81 3.61 3.57 3.42 3.32 3.32 3.30 2.24 2.07 2.06 1.98 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:y P:y P:x P:x P:y P:y P:x P:x P:y P:x P:y P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 14 14 11 11 12 12 7 7 8 10 10 8 13 9 13 9 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -10.135 1.00 79 A 17.28 17.12 12.81 12.03 4.02 3.99 2.47 2.46 2.29 2.18 2.04 1.82 1.76 1.72 1 1 1 1 1 1 1 1 2 2 1 2 1 2 P:y P:y P:z P:z D:yz D:yz P:x P:x P:z P:z D:z2 P:z D:z2 P:z -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -9.089 -9.089 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.67 1.67 1.00 1.67 1.00 1.67 17 15 17 15 1 2 17 15 14 7 2 9 1 8 O O O O Tc Tc O O Cl Cl Tc Cl Tc Cl -9.822 1.00 80 A 14.49 13.91 12.25 11.33 5.93 3.38 3.23 3.16 2.71 2.54 2.04 2.00 1.94 1.83 1.58 1.45 1.10 1.06 1 1 1 1 1 2 2 1 2 2 2 2 2 2 1 1 1 1 P:z P:z P:y P:y P:z P:x P:x P:y P:x P:x P:y P:y P:z P:z P:x P:x D:z2 D:z2 -9.089 -9.089 -9.089 -9.089 -9.089 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -6.613 -6.613 1.33 1.33 1.33 1.33 1.33 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.00 1.00 15 17 15 17 16 12 11 16 10 13 12 11 7 14 15 17 1 2 O O O O O Cl Cl O Cl Cl Cl Cl Cl Cl O O Tc Tc -9.630 1.00 81 A 13.26 11.82 5.03 4.89 4.81 4.79 4.77 4.71 4.53 4.40 4.39 4.36 4.32 4.31 4.27 4.23 4.01 3.96 1.57 1.40 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:x P:y P:x P:y P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:y P:y D:x2-y2 D:x2-y2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 2 1 9 13 14 14 13 11 9 10 11 8 7 7 12 10 8 12 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -9.540 1.00 82 A 13.36 11.91 4.87 4.85 4.83 4.81 4.78 4.65 4.43 4.37 4.28 4.28 4.21 4.19 4.19 4.18 3.94 3.74 1.48 1.31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:x P:x P:y P:y P:x P:x P:x P:y P:y P:x P:y P:x P:x P:y P:y P:y D:x2-y2 D:x2-y2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1 2 12 10 10 7 8 7 9 8 13 13 14 11 14 12 9 11 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -9.095 1.00 83 A 13.42 12.65 9.20 8.61 8.59 8.25 6.34 6.11 3.89 3.50 3.44 2.47 2.36 2.19 2.05 1.27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x 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20.81 16.51 13.87 7.17 6.30 5.20 4.23 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 13 10 8 9 14 7 11 12 Cl Cl Cl Cl Cl Cl Cl Cl -8.119 1.00 91 A 19.67 15.42 14.14 10.12 8.36 7.16 5.77 4.24 3.95 -1.14 2 2 2 1 2 2 2 2 2 2 P:z P:z P:z P:x P:z P:z P:z P:z P:z P:x -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 9.585 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 0.00 7 14 12 16 11 9 13 8 10 16 Cl Cl Cl O Cl Cl Cl Cl Cl O -8.082 1.00 92 A 33.09 28.83 11.33 10.12 4.42 2.37 2.19 2.18 2 2 2 2 1 2 2 2 P:z P:z P:z P:z P:y P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -1.119 -1.119 1.67 1.67 1.67 1.67 1.33 1.67 0.00 0.00 11 12 10 13 16 7 2 1 Cl Cl Cl Cl O Cl Tc Tc -8.059 1.00 93 A 29.09 24.53 14.18 11.89 4.50 2.30 2.11 2.10 1.97 1.42 1.39 2 2 2 2 1 1 1 1 1 2 2 P:z P:z P:z P:z P:y P:y P:y P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -9.089 -9.089 -9.089 -1.119 -1.119 1.67 1.67 1.67 1.67 1.33 1.33 1.33 1.33 1.33 0.00 0.00 14 7 8 9 16 17 15 17 15 2 1 Cl Cl Cl Cl O O O O O Tc Tc -7.965 1.00 94 A 12.13 11.71 11.65 11.09 9.41 8.95 7.98 7.46 3.87 3.59 3.39 3.11 1.53 1.53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 9 12 13 14 11 8 10 7 12 9 13 8 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.951 1.00 95 A 12.97 12.93 11.10 10.70 8.49 8.31 7.89 7.88 4.30 4.20 2.98 2.84 1.47 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 14 11 8 10 12 7 13 9 14 11 8 10 13 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.905 1.00 96 A 12.94 12.18 12.12 11.36 8.48 8.37 7.95 7.81 4.94 4.59 3.89 3.60 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 12 9 13 8 14 10 11 9 13 7 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.888 1.00 97 A 12.99 12.68 12.05 11.85 8.79 8.70 7.52 7.30 5.01 4.60 3.63 3.50 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 10 14 11 12 7 13 9 8 10 14 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.761 1.00 98 A 15.63 14.99 12.85 12.24 11.38 10.93 10.73 10.16 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 12 10 13 14 7 8 9 Cl Cl Cl Cl Cl Cl Cl Cl -7.463 1.00 99 A 8.55 8.40 8.38 8.36 8.16 7.83 7.82 7.74 4.70 4.55 4.54 4.50 4.42 4.24 4.21 4.12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:y P:y P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 13 11 13 14 14 9 9 12 10 10 12 7 8 7 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.458 1.00 100 A 8.61 8.39 8.35 8.27 8.12 7.85 7.84 7.74 4.58 4.52 4.50 4.49 4.38 4.26 4.24 4.23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:x P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 10 10 12 7 8 7 8 11 13 11 13 14 14 9 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.070 1.00 101 A 31.91 31.83 5.26 5.17 4.66 4.56 3.07 2.99 2.69 2.64 1 1 2 2 2 2 2 2 2 2 D:xz D:xz P:z P:z P:z P:z P:z P:z P:z P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 12 13 7 9 11 10 14 8 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -6.032 1.00 102 A 32.63 32.63 5.01 5.00 4.47 4.19 2.78 2.78 2.49 2.34 1 1 2 2 2 2 2 2 2 2 D:yz D:yz P:z P:z P:z P:z P:z P:z P:z P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 11 10 14 8 13 12 7 9 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -5.476 0.00 103 A 37.40 36.61 1.76 1.69 1.67 1.65 1.64 1.63 1.60 1.60 1.59 1.56 1.56 1.55 1.55 1.55 1.54 1.50 -1.46 -1.43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x P:y P:x P:x P:x P:y P:x P:y P:y D:x2-y2 D:x2-y2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1 2 10 11 13 12 10 8 11 12 8 9 14 13 14 7 7 9 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -5.411 0.00 104 A 37.63 36.84 1.75 1.75 1.73 1.65 1.65 1.63 1.63 1.62 1.62 1.60 1.59 1.58 1.57 1.55 1.54 1.52 -1.30 -1.26 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:x P:y P:x P:x P:x P:x P:y P:x P:x P:y P:y P:x P:y D:x2-y2 D:x2-y2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 2 1 11 10 13 11 12 9 8 14 10 14 13 12 8 9 7 7 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -4.756 0.00 105 A 35.47 35.35 21.20 -1.75 -1.06 -1.05 1 1 1 2 2 2 D:xz D:xz P:x P:x D:xz D:xz -6.613 -6.613 -9.089 9.585 3.846 3.846 1.00 1.00 1.33 0.00 0.00 0.00 1 2 16 16 2 1 Tc Tc O O Tc Tc -4.686 0.00 106 A 35.50 35.46 21.01 -1.76 1 1 1 2 D:yz D:yz P:y P:y -6.613 -6.613 -9.089 9.585 1.00 1.00 1.33 0.00 2 1 16 16 Tc Tc O O -3.504 0.00 107 A 30.46 24.55 2.97 2.94 2.93 2.91 2.83 2.74 2.71 2.68 2.42 2.36 2.35 2.31 2.25 2.20 2.20 2.19 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:y P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 12 12 7 7 10 10 8 8 13 13 9 9 11 11 14 14 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.463 0.00 108 A 31.02 25.29 3.17 3.11 3.08 3.04 2.83 2.76 2.73 2.73 2.60 2.53 2.48 2.47 2.30 2.27 2.24 2.22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:y P:y P:x P:x P:y P:x P:y P:x P:y P:y P:x P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 13 13 9 9 11 11 14 14 10 10 8 8 12 12 7 7 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.331 0.00 109 A 32.83 32.65 3.34 3.32 3.00 1.25 1.24 1.24 1.20 1.05 1.05 1.02 1.00 1 1 1 1 1 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z S P:x P:y P:x P:y P:x P:y P:x P:y -6.613 -6.613 -9.089 -9.089 -24.020 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 1.33 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 17 15 16 14 11 11 14 7 12 12 7 Tc Tc O O O Cl Cl Cl Cl Cl Cl Cl Cl -1.665 0.00 110 A 25.90 25.73 14.98 1.91 1.88 1.22 1.21 1.17 1.15 1.07 1.07 1.05 1.05 1.04 1.04 1.02 1.01 1.00 1 1 1 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z S S P:z P:z P:z P:z P:x P:x P:y P:x P:y P:x P:y P:x P:y -6.613 -6.613 -9.089 -5.052 -5.052 -1.119 -1.119 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 2.00 2.00 0.00 0.00 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 16 1 2 2 1 17 15 14 11 11 7 12 12 14 10 7 Tc Tc O Tc Tc Tc Tc O O Cl Cl Cl Cl Cl Cl Cl Cl Cl -1.356 0.00 111 A 15.19 15.02 15.02 14.12 7.85 7.81 3.14 3.10 2.58 2.56 2.41 2.39 1.63 1.61 1.60 1.50 1.50 1.39 1.38 1.38 -1.01 -1.01 2 2 2 2 3 3 2 2 1 1 1 1 3 2 2 2 2 3 3 3 3 3 S S S S S S S S S S S S S S S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 0.253 2.471 2.471 2.471 2.471 0.253 0.253 0.253 5.298 5.298 1.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 4 6 5 2 1 2 1 20 18 21 19 3 20 18 21 19 5 4 6 13 10 K K K K Tc Tc Tc Tc H H H H K H H H H K K K Cl Cl -0.716 0.00 112 A 31.93 31.91 3.82 3.80 3.64 3.49 3.39 3.37 3.13 3.01 2.42 2.32 1.94 1.83 1.11 -1.03 -1.03 2 2 3 3 1 1 2 2 1 1 2 2 2 2 2 2 2 S S S S S S S S S S S S S S P:y P:z P:z -2.317 -2.317 0.762 0.762 -6.493 -6.493 -5.052 -5.052 -6.493 -6.493 2.471 2.471 2.471 2.471 -0.622 -1.119 -1.119 1.00 1.00 0.00 0.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 4 2 1 21 19 1 2 18 20 21 19 18 20 5 2 1 K K Tc Tc H H Tc Tc H H H H H H K Tc Tc -0.692 0.00 113 A 50.73 47.95 1.58 1.57 2 2 2 2 S S P:x P:x -2.317 -2.317 -0.622 -0.622 1.00 1.00 0.00 0.00 5 3 6 4 K K K K -0.607 0.00 114 A 17.97 17.92 8.77 8.76 7.25 7.23 5.62 5.51 4.26 4.15 3.47 3.37 2.48 2.42 -2.00 -2.00 1.61 -1.28 -1.23 1.10 1.08 1.02 2 2 3 3 2 2 1 1 1 1 2 2 2 2 2 2 2 3 3 2 2 2 S S S S S S S S S S S S S S P:z P:z P:z S S P:z P:z P:z -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 -0.622 5.298 5.298 -0.622 -0.622 -0.622 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 2 1 1 2 18 20 21 19 18 20 21 19 2 1 3 10 13 4 6 5 K K Tc Tc Tc Tc H H H H H H H H Tc Tc K Cl Cl K K K -0.298 0.00 115 A 31.47 30.92 26.06 26.00 -3.16 -3.10 -3.02 -3.01 2 2 2 2 3 3 3 3 S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 3 5 4 6 3 5 4 6 K K K K K K K K -0.217 0.00 116 A 13.42 13.40 8.75 8.55 8.46 7.98 7.98 6.89 4.52 4.45 4.31 4.28 2.12 2.10 -1.52 -1.50 1.15 1.11 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 S S S S S S S S S S S S S S P:z P:z S S -2.317 -2.317 -2.317 -6.493 -6.493 -6.493 -6.493 -2.317 2.471 2.471 2.471 2.471 -5.052 -5.052 -1.119 -1.119 0.762 0.762 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 4 6 3 18 20 21 19 5 18 20 19 21 1 2 1 2 1 2 K K K H H H H K H H H H Tc Tc Tc Tc Tc Tc