AMS 2021.101 r94406 2021-05-14 2025-09-04T10:51:49.000 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:-.0911,-.0277,1.8983;-3.4505,-.0558,.0032;-1.7569,1.68,2.1916;-.317,-3.5674,-.017;.1778,-.0262,4.0834;-.5359,-.0682,.0076;1.5945,1.6425,1.8378;1.5938,-1.6867,-1.8437;-1.7564,-1.7128,2.2664;1.5998,1.6673,-1.7444;1.5851,-1.7114,1.8006;3.6985,-.044,.013;-.0855,-.0009,-1.8807;-1.7413,1.7004,-2.1945;.188,.0559,-4.0635;-1.7602,-1.6935,-2.2449;-.2866,3.5803,.0286;-.6782,.0371,4.5602;.6831,.7639,4.3761;-.6684,-.0508,-4.5318;.7324,-.705,-4.3634;/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 1286.81827185 3624.44705353 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 6 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 6 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:-.0911,-.0277,1.8983;-3.4505,-.0558,.0032;-1.7569,1.68,2.1916;-.317,-3.5674,-.017;.1778,-.0262,4.0834;-.5359,-.0682,.0076;1.5945,1.6425,1.8378;1.5938,-1.6867,-1.8437;-1.7564,-1.7128,2.2664;1.5998,1.6673,-1.7444;1.5851,-1.7114,1.8006;3.6985,-.044,.013;-.0855,-.0009,-1.8807;-1.7413,1.7004,-2.1945;.188,.0559,-4.0635;-1.7602,-1.6935,-2.2449;-.2866,3.5803,.0286;-.6782,.0371,4.5602;.6831,.7639,4.3761;-.6684,-.0508,-4.5318;.7324,-.705,-4.3634;/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 1657.70360000 19.87724200 1760.41108108 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 1.753340 0.795741 -0.384089 0.789525 -0.370868 -1.430488 -0.367196 -0.369066 -0.377316 -0.381647 -0.383378 0.796699 1.753292 -0.377889 -0.369765 -0.382687 0.788176 0.132839 0.127027 0.131036 0.126712 1.246769 0.776833 -0.341547 0.768379 -0.767686 -1.053468 -0.313650 -0.316592 -0.325900 -0.321569 -0.324202 0.783291 1.245650 -0.325812 -0.764429 -0.340531 0.769151 0.402509 0.401680 0.400381 0.400743 1.429469 0.818484 -0.413026 0.814317 -0.695638 -1.068773 -0.387176 -0.390661 -0.400782 -0.408323 -0.410302 0.834350 1.427676 -0.402805 -0.690221 -0.409876 0.816575 0.393518 0.377057 0.390425 0.375713 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 2.221001 0.010112 0.102481 0.008550 0.047273 0.491349 0.123764 0.119706 0.111677 0.124101 0.121796 0.008909 2.220675 0.113219 0.046912 0.099999 0.008547 0.004573 0.005320 0.004683 0.005354 1.849508 0.029024 0.144908 0.022385 0.104297 0.593029 0.172346 0.167152 0.159167 0.178714 0.175713 0.019739 1.849433 0.161160 0.103727 0.141809 0.021691 0.024248 0.028594 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43.664126 43.865345 45.108995 45.291949 45.866439 47.872931 48.153575 49.117466 50.455980 50.838048 52.149711 52.419186 53.997754 54.705196 54.809519 55.082654 55.259393 55.383955 55.838084 56.006422 56.497849 56.608840 57.077442 57.169408 57.857872 57.940372 58.168905 58.685419 58.855026 59.208249 59.531201 59.693893 59.937858 60.388215 61.432873 61.568252 62.596129 62.859280 63.320157 64.705158 65.214970 65.816153 67.220523 68.676378 68.831829 69.686724 70.396083 70.570939 71.307773 71.351555 71.489544 71.846788 72.345847 72.384065 72.737737 75.308602 75.645618 76.673840 77.942841 78.695289 79.121274 79.510006 79.881718 80.517445 82.158443 82.797975 85.609663 89.987738 91.283642 92.953216 93.441541 103.463369 104.924342 126.218269 127.692565 135.002762 138.627152 139.552843 141.040701 141.838683 142.005919 144.727740 146.673173 148.016516 149.257919 153.351772 153.540223 176.211053 423.968844 425.208470 427.100671 427.998538 430.104981 432.444093 433.915289 438.911131 474.129835 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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -3.11053956 -84.642133 2 GEOMETRY CONVERGED 0.00000000177102 0.00007474993501 0.00003578665900 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 1.0459 0.9666 -0.4317 0.9653 -0.5841 -0.8280 -0.4329 -0.4340 -0.4303 -0.4319 -0.4326 0.9678 1.0454 -0.4288 -0.5847 -0.4328 0.9651 0.3715 0.3762 0.3717 0.3765 2.4466 0.0095 0.0808 0.0067 -0.0062 0.3523 0.0984 0.0946 0.0892 0.0983 0.0964 0.0052 2.4466 0.0902 -0.0067 0.0788 0.0061 0.0032 0.0034 0.0033 0.0034 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 1.1115 1.0702 0.9982 0.9926 1.9986 1.9998 0.9983 0.9946 0.9225 0.9223 0.9706 0.9643 2.0009 2.0025 2.0006 2.0022 1.9990 2.0001 2.0003 2.0020 2.0001 2.0017 0.9986 0.9958 1.1117 1.0702 1.9991 2.0004 0.9229 0.9227 1.9985 1.9996 0.9981 0.9949 0.2771 0.2742 0.2741 0.2707 0.2769 0.2740 0.2741 0.2708 3.2668 3.2217 2.9967 2.9944 5.7410 5.6644 2.9982 2.9964 2.3462 2.3553 2.5999 2.2634 5.7455 5.6526 5.7451 5.6556 5.7440 5.6593 5.7460 5.6530 5.7459 5.6547 2.9971 2.9958 3.2669 3.2216 5.7434 5.6577 2.3458 2.3554 5.7410 5.6663 2.9981 2.9964 0.0388 0.0385 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18.80 12.19 10.52 9.21 8.76 8.25 7.54 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 8 11 13 12 10 14 7 Cl Cl Cl Cl Cl Cl Cl Cl -20.440 1.00 50 A 24.16 24.15 23.14 21.31 2.12 1.19 1.14 2 2 2 2 2 1 1 S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 1.00 1.00 11 12 9 8 7 2 1 Cl Cl Cl Cl Cl Tc Tc -20.334 1.00 51 A 28.65 25.81 9.31 8.57 7.19 6.93 6.65 4.52 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 8 11 7 13 10 12 14 Cl Cl Cl Cl Cl Cl Cl Cl -20.304 1.00 52 A 34.03 26.38 19.80 7.43 4.24 3.58 1.75 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 13 11 12 10 7 14 8 Cl Cl Cl Cl Cl Cl Cl -20.274 1.00 53 A 49.04 24.15 12.15 4.56 3.32 2.52 1.21 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 10 13 12 9 8 14 11 Cl Cl Cl Cl Cl Cl Cl -20.247 1.00 54 A 44.50 30.46 10.35 5.71 3.18 1.50 1.41 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 7 14 12 11 9 10 8 Cl Cl Cl Cl Cl Cl Cl -20.229 1.00 55 A 41.46 23.26 15.57 14.39 1.93 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 14 7 10 13 11 Cl Cl Cl Cl Cl -18.728 1.00 56 A 39.07 29.97 16.32 13.47 1 1 1 1 P:y P:x P:y P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 5 6 6 K K K K -18.727 1.00 57 A 36.31 34.15 14.23 13.42 1 1 1 1 P:y P:x P:x P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 5 4 4 K K K K -18.719 1.00 58 A 77.88 9.53 9.49 1 1 1 P:z P:z P:z -18.767 -18.767 -18.767 2.00 2.00 2.00 5 4 6 K K K -18.707 1.00 59 A 41.35 37.64 11.98 6.91 1 1 1 1 P:y P:x P:y P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 4 6 6 K K K K -18.704 1.00 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P:z D:z2 D:z2 P:y P:y D:xz D:xz S S S -9.089 -9.089 -9.089 -6.613 -6.613 -9.089 -9.089 -6.613 -6.613 -24.020 -24.020 0.762 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.00 2.00 2.00 0.00 16 15 17 1 2 15 17 1 2 15 17 1 O O O Tc Tc O O Tc Tc O O Tc -12.325 1.00 71 A 25.52 25.30 9.59 9.49 3.20 3.15 2.63 2.58 1.38 1.36 1.28 1.27 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y D:z2 D:z2 S S S S S S -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -24.020 -24.020 -6.493 -6.493 -6.493 -6.493 1.33 1.33 1.33 1.33 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 17 15 15 17 2 1 15 17 18 20 19 21 O O O O Tc Tc O O H H H H -11.308 1.00 72 A 30.56 9.67 8.61 5.00 4.48 3.65 3.57 3.31 3.20 2.83 2.67 2.24 2.00 1.85 1.54 1.23 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:z P:y P:y D:yz P:y D:z2 D:yz P:z D:z2 P:z P:x P:x S S D:xz D:xz P:z P:z -9.089 -9.089 -9.089 -6.613 -9.089 -6.613 -6.613 -9.089 -6.613 -9.089 -9.089 -9.089 -24.020 -24.020 -6.613 -6.613 -8.622 -8.622 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 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1 2 1 2 1 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 D:xy D:xy P:x D:yz P:y D:yz P:y P:y P:x P:x P:y P:x P:y P:x P:x P:y P:y P:y P:z P:y P:x P:z P:x -6.613 -6.613 -8.622 -6.613 -8.622 -6.613 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -9.089 -8.622 1.00 1.00 1.67 1.00 1.67 1.00 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.33 1.67 1 2 12 2 12 1 16 7 7 11 11 9 14 14 8 9 8 13 17 10 13 15 10 Tc Tc Cl Tc Cl Tc O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl O Cl -10.566 1.00 77 A 9.66 8.91 8.56 8.20 7.13 6.02 5.80 5.68 5.31 4.62 3.28 2.87 2.84 2.60 1.99 1.43 1.33 1.12 2 2 2 1 2 2 2 2 1 2 1 1 2 1 2 1 1 1 P:x P:y P:x D:xy P:y P:x P:x P:y D:xy P:y D:xz P:x S D:xz S D:z2 D:yz P:y -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -9.089 -5.052 -6.613 -5.052 -6.613 -6.613 -9.089 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.33 2.00 1.00 2.00 1.00 1.00 1.33 11 11 14 2 14 12 7 12 1 7 2 16 2 1 1 2 2 17 Cl Cl Cl Tc Cl Cl Cl Cl Tc Cl Tc O Tc Tc Tc Tc Tc O -10.477 1.00 78 A 6.93 5.56 4.90 4.62 4.42 4.39 4.34 4.22 4.19 4.05 4.01 3.89 3.74 3.28 3.22 3.13 2.95 2.93 2.91 2.77 2.29 2.26 1.26 1.20 1.12 1.06 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 3 2 3 1 P:z P:y P:x P:y P:y P:y P:x P:y P:x D:z2 D:z2 P:y P:y S P:y P:x P:x P:y S P:x P:x P:x S P:z S D:yz -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -5.052 -8.622 -8.622 -8.622 -9.089 -5.052 -8.622 -8.622 -8.622 0.762 -8.622 0.762 -6.613 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 2.00 1.67 1.67 1.67 1.33 2.00 1.67 1.67 1.67 0.00 1.67 0.00 1.00 16 7 9 9 12 8 8 13 7 2 1 10 14 1 11 14 12 16 2 13 11 10 1 14 2 2 O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Tc Cl Cl Cl O Tc Cl Cl Cl Tc Cl Tc Tc -10.199 1.00 79 A 19.93 18.94 4.45 4.13 3.88 3.68 3.66 3.58 3.51 3.51 3.30 3.11 3.07 2.97 2.70 2.50 2.22 2.13 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 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1.26 1.17 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 P:y P:x P:z P:y P:z D:yz P:z P:x P:z P:x D:yz D:xz D:xz P:y P:x D:x2-y2 P:y -9.089 -9.089 -9.089 -9.089 -9.089 -6.613 -8.622 -9.089 -8.622 -9.089 -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 1.33 1.33 1.33 1.33 1.33 1.00 1.67 1.33 1.67 1.33 1.00 1.00 1.00 1.67 1.67 1.00 1.67 17 16 17 15 15 1 8 17 9 15 2 2 1 11 14 2 12 O O O O O Tc Cl O Cl O Tc Tc Tc Cl Cl Tc Cl -9.918 1.00 82 A 12.20 10.57 9.75 8.78 7.55 4.87 4.24 3.84 3.01 2.91 2.78 2.75 2.39 2.32 1.58 1.41 1.38 1.34 1.21 1.08 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 1 2 2 1 2 P:y P:y P:y P:z P:z D:xz D:xz P:x P:z P:z P:x P:x P:z P:x P:y D:z2 P:y P:x D:z2 P:x -9.089 -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -9.089 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -1.119 -6.613 -1.119 -8.622 -6.613 -8.622 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.67 1.67 1.67 1.67 1.33 1.33 0.00 1.00 0.00 1.67 1.00 1.67 15 17 16 15 17 2 1 15 13 10 11 12 16 17 1 1 2 7 2 13 O O O O O Tc Tc O Cl Cl Cl Cl O O Tc Tc Tc Cl Tc Cl -9.230 1.00 83 A 13.54 11.55 8.00 7.71 7.39 7.29 6.45 5.95 4.46 3.62 3.44 2.97 2.53 2.50 1.44 1.19 1.19 1.15 1.02 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 1 1 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:z P:x D:xz P:x D:yz P:z P:x D:xz P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -8.622 -8.622 -6.613 -1.119 -6.613 -8.622 -9.089 -6.613 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.00 0.00 1.00 1.67 1.33 1.00 1.67 10 8 7 13 12 9 14 11 10 1 8 8 1 2 1 9 16 2 13 Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Tc Tc Cl O Tc Cl -9.204 1.00 84 A 11.58 8.54 8.29 6.74 6.16 5.41 5.00 4.82 4.05 3.88 3.42 3.40 3.08 2.69 2.55 2.22 1.96 1.96 1.33 1.31 1.28 1.14 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 2 2 1 P:y P:y P:x P:x P:x P:y P:x D:xz P:z P:y P:y P:y D:xz P:x P:z P:x P:x P:x P:y P:y P:x D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -1.119 -8.622 -8.622 -1.119 -1.119 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 1.67 1.67 0.00 0.00 1.67 1.00 13 9 13 10 9 10 8 2 9 14 11 8 1 12 8 2 7 11 2 1 14 2 Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl Tc Tc Cl Tc -8.997 1.00 85 A 11.67 11.08 10.26 9.96 8.99 8.61 7.64 7.61 3.05 2.38 1.74 1.58 1.44 1.37 1.34 1.18 1.17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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:z P:z P:z P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -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 0.00 0.00 1.67 1.67 1.67 1.67 1.33 1.67 1.67 11 9 14 13 12 8 10 7 2 1 14 14 8 7 17 7 11 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl O Cl Cl -8.974 1.00 86 A 9.43 7.90 7.24 6.92 6.22 5.39 4.96 4.52 4.15 3.89 3.80 3.37 3.17 3.16 2.71 1.96 1.78 1.77 1.68 1.41 1.06 1.06 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 1 P:y P:y P:y P:x P:y P:x P:y P:x P:y P:x P:y P:y P:y P:y P:x P:x P:x P:x P:x P:z D:yz 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 -9.089 -9.089 -8.622 -1.119 -8.622 -8.622 -1.119 -8.622 -6.613 -9.089 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 1.33 1.67 0.00 1.67 1.67 0.00 1.67 1.00 1.33 7 12 14 12 11 7 8 11 9 14 10 13 17 15 10 1 8 13 2 9 2 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Tc Cl Cl Tc Cl Tc O -8.780 1.00 87 A 17.93 15.87 15.71 13.74 9.99 9.12 3.31 2.99 2.19 1.07 1.03 2 2 2 2 1 1 1 2 1 2 2 P:z P:z P:z P:z D:yz D:yz P:y P:z P:y P:z P:z -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -9.089 -8.622 -9.089 -1.119 -8.622 1.67 1.67 1.67 1.67 1.00 1.00 1.33 1.67 1.33 0.00 1.67 12 13 11 10 1 2 15 8 17 1 9 Cl Cl Cl Cl Tc Tc O Cl O Tc Cl -8.636 1.00 88 A 13.36 11.17 10.14 8.87 7.05 5.58 3.53 3.19 2.84 2.72 2.72 2.43 2.33 2.20 2.02 1.57 1.44 1.29 1.26 1.22 1.18 1.03 2 2 1 1 2 2 1 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 P:z P:z D:xz D:xz P:z P:z P:z P:y P:z P:x P:z P:z P:x P:x P:y P:x D:z2 P:x D:z2 P:z P:y P:y -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -9.089 -8.622 -9.089 -8.622 -9.089 -8.622 -6.613 -9.089 -6.613 -9.089 -8.622 -9.089 1.67 1.67 1.00 1.00 1.67 1.67 1.33 1.33 1.67 1.67 1.33 1.67 1.33 1.67 1.33 1.67 1.00 1.33 1.00 1.33 1.67 1.33 9 11 1 2 8 12 16 15 10 8 15 7 15 9 17 7 2 17 1 17 11 16 Cl Cl Tc Tc Cl Cl O O Cl Cl O Cl O Cl O Cl Tc O Tc O Cl O -8.588 1.00 89 A 17.95 12.57 11.05 9.49 6.81 5.63 4.76 4.72 4.15 2.95 2.61 2.03 1.56 1.30 1.19 1.15 1.05 2 2 2 2 1 1 1 1 1 1 1 1 1 2 2 2 2 P:z P:z P:z P:z P:y D:yz D:yz P:y P:z P:z P:x P:x P:x P:z P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -9.089 -6.613 -6.613 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -8.622 -1.119 -8.622 -8.622 1.67 1.67 1.67 1.67 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.67 0.00 1.67 1.67 8 14 7 9 17 2 1 15 17 15 16 17 15 12 1 7 14 Cl Cl Cl Cl O Tc Tc O O O O O O Cl Tc Cl Cl -8.368 1.00 90 A 18.64 18.26 17.68 15.62 7.77 4.82 3.46 3.02 1.12 2 2 2 2 2 2 2 1 2 P:z P:z P:z P:z P:z P:z P:z P:y P:z -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 1.33 1.67 12 9 11 8 13 10 7 16 14 Cl Cl Cl Cl Cl Cl Cl O Cl -8.130 1.00 91 A 14.97 12.81 9.96 9.42 8.05 7.99 4.91 4.63 2.53 2.45 2.41 2.11 2.03 1.98 1.74 1.50 1.34 1.32 1.20 1.11 1.10 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 2 2 2 2 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:y P:z P:y P:x P:x P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -8.622 -1.119 -9.089 -9.089 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 0.00 1.33 1.33 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.33 10 13 14 7 11 12 9 8 1 12 2 17 15 11 16 10 7 14 13 8 16 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc O O Cl O Cl Cl Cl Cl Cl O -8.087 1.00 92 A 11.78 11.22 10.80 9.62 9.24 8.66 8.56 7.97 3.56 2.04 1.84 1.69 1.56 1.42 1.24 1.18 1.07 2 2 2 2 2 2 2 2 1 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:x P:z P:y P:y P:z P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -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 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 14 7 13 10 11 9 8 12 16 14 13 10 7 8 7 14 9 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -8.081 1.00 93 A 12.29 11.19 10.99 10.42 9.18 8.08 7.85 7.07 5.50 5.46 1.55 1.30 1.03 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:z P:z P:x P:x 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 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 9 11 8 12 14 7 13 10 7 14 9 8 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.987 1.00 94 A 14.58 12.53 11.95 11.57 11.27 9.74 9.24 8.70 2.98 2.04 1.93 1.15 1.06 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 -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 12 9 7 11 8 13 14 10 12 9 7 13 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.980 1.00 95 A 12.64 12.27 11.70 11.49 10.76 9.88 9.84 9.38 2.45 2.11 1.96 1.71 1.24 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 -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 11 14 8 7 10 12 13 9 11 14 8 10 13 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.930 1.00 96 A 17.89 15.10 13.63 10.81 9.69 5.61 3.89 3.08 2.99 2.91 2.63 2.22 1.75 1.48 1.04 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:z P:x P:x -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 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 16 14 7 10 13 9 8 12 12 8 9 11 11 7 10 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.839 1.00 97 A 15.52 14.21 13.90 11.99 10.35 10.20 10.18 9.94 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 12 13 11 10 8 14 7 9 Cl Cl Cl Cl Cl Cl Cl Cl -7.798 1.00 98 A 19.25 19.16 16.18 15.47 14.10 2.54 2.16 1.94 1.70 1.01 1.01 2 2 2 1 2 2 2 2 2 2 2 P:z P:z P:z P:y P:z P:z P:z P:z P:z P:y P:y -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -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 14 7 10 16 13 9 11 12 8 11 12 Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl -7.584 1.00 99 A 11.06 10.57 9.55 9.32 6.57 6.47 6.29 6.28 5.67 5.25 5.22 5.13 3.99 3.24 2.92 2.69 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:x P:x P:y P:x P:y P:y P:x P:x P:x 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 -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 14 13 14 13 10 9 11 7 10 11 9 7 12 8 12 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.569 1.00 100 A 9.68 9.61 9.22 8.77 7.26 6.49 6.15 6.09 5.28 5.21 5.19 5.02 3.85 3.83 3.81 3.74 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x P:x P:y P:x P:x 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 -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 10 10 7 7 12 12 8 8 14 14 13 13 9 11 11 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.724 1.00 101 A 26.91 23.55 3.25 2.92 2.78 2.78 2.73 2.46 2.42 2.38 2.35 2.33 2.32 2.30 2.10 2.08 2.06 1.95 1.86 1.53 1 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 D:x2-y2 D:x2-y2 P:y P:y P:y P:x P:y P:x D:xz P:y P:x P:x P:x P:y P:y P:x P:x P:x P:y D:xz -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 2 1 13 10 14 14 11 7 2 12 11 13 9 7 9 10 12 8 8 1 Tc Tc Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -6.689 1.00 102 A 21.41 21.27 10.96 8.84 6.84 6.18 4.54 3.59 2.89 2.62 2.29 1.38 1.11 1 1 2 2 2 2 2 2 1 2 2 1 2 D:yz D:yz P:z P:z P:z P:z P:z P:z D:x2-y2 P:z P:z D:xz P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.67 1 2 12 9 7 13 11 8 2 14 10 1 13 Tc Tc Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Cl -6.661 1.00 103 A 25.45 20.12 3.49 3.12 2.79 2.60 2.57 2.57 2.50 2.40 2.32 2.19 2.13 2.02 2.01 1.98 1.80 1.69 1.62 1.59 1.52 1.43 1.41 1.39 1.31 1.28 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 1 2 1 D:x2-y2 D:x2-y2 P:x P:y P:z P:x P:y P:x P:y P:z P:y P:x D:xz P:y P:y P:y P:x D:xz P:x P:y P:x P:z P:z D:yz P:x D:yz -6.613 -6.613 -8.622 -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 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1 2 10 8 11 14 7 7 12 8 11 13 2 9 10 13 12 1 8 14 11 14 10 1 9 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Cl Tc Cl Tc -6.638 1.00 104 A 18.49 18.14 8.17 7.79 4.67 4.33 4.23 4.23 4.07 3.33 2.71 2.67 2.66 2.45 1.07 1.04 1 1 2 2 2 2 2 1 2 1 1 1 2 2 2 2 D:xz D:xz P:z P:z P:z P:z P:z D:x2-y2 P:z D:x2-y2 D:z2 D:z2 P:z P:z P:x P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1 2 11 8 10 12 14 1 9 2 2 1 13 7 8 10 Tc Tc Cl Cl Cl Cl Cl Tc Cl Tc Tc Tc Cl Cl Cl Cl -6.169 1.00 105 A 27.34 27.27 22.35 1.98 1.97 1.89 1.69 1.16 1.13 1.02 1 1 1 1 1 2 2 2 2 2 D:xz D:xz P:x D:x2-y2 D:x2-y2 P:z P:z P:z P:x P:z -6.613 -6.613 -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1 2 16 1 2 11 8 12 10 9 Tc Tc O Tc Tc Cl Cl Cl Cl Cl -5.772 1.00 106 A 32.84 27.28 27.19 1.27 -1.06 1 1 1 2 2 P:y D:yz D:yz P:z P:y -9.089 -6.613 -6.613 -8.622 9.585 1.33 1.00 1.00 1.67 0.00 16 1 2 12 16 O Tc Tc Cl O -3.941 0.00 107 A 30.87 30.82 7.08 3.69 3.62 2.26 1.34 1.28 1.14 1.11 1.11 1.02 1 1 1 1 1 1 2 2 2 2 2 2 D:z2 D:z2 P:x P:z P:z S P:y P:x P:y P:x P:y P:x -6.613 -6.613 -9.089 -9.089 -9.089 -24.020 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 1.33 1.33 2.00 1.67 1.67 1.67 1.67 1.67 1.67 2 1 16 17 15 16 9 9 8 8 12 12 Tc Tc O O O O Cl Cl Cl Cl Cl Cl -3.883 0.00 108 A 29.45 19.32 3.70 3.62 3.49 3.40 3.40 3.38 3.34 3.23 2.39 2.36 2.29 2.24 2.22 2.20 2.19 2.07 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:y P:x P:y P:x P:x P:x P:y P:y P:x 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 2 1 11 11 14 9 14 13 9 13 8 8 10 10 12 12 7 7 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.830 0.00 109 A 29.78 19.53 3.80 3.68 3.60 3.56 3.56 3.51 3.41 3.40 2.56 2.54 2.40 2.39 2.32 2.23 2.22 2.18 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:x P:y P:x P:y P:x P:y P:x P:x P:y P:y P:x 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 12 12 7 8 8 7 10 10 11 11 14 14 9 9 13 13 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.648 0.00 110 A 22.00 21.82 19.46 3.37 3.26 1.72 1.72 1.50 1.46 1.41 1.37 1.18 1.17 1.16 1.13 1.12 1.12 1.04 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z D:xz D:xz P:z P:z P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -9.089 -6.613 -6.613 -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 1.00 1.00 1.33 1.00 1.00 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 2 16 2 1 15 17 7 13 14 10 14 7 12 10 9 13 11 Tc Tc O Tc Tc O O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -1.369 0.00 111 A 16.16 15.94 15.47 13.15 6.12 6.00 3.43 3.35 2.76 2.69 2.33 2.26 2.16 1.77 1.74 1.54 1.53 1.46 1.43 1.42 -1.09 -1.06 -1.04 -1.04 -1.02 2 2 2 2 3 3 2 2 1 1 1 1 3 2 2 3 3 2 3 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 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 0.253 0.253 2.471 0.253 2.471 5.298 5.298 5.298 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 0.00 0.00 0.00 4 3 6 5 2 1 2 1 20 18 21 19 3 20 18 4 6 21 5 19 8 9 10 13 11 K K K K Tc Tc Tc Tc H H H H K H H K K H K H Cl Cl Cl Cl Cl -0.747 0.00 112 A 15.39 14.98 8.26 7.99 6.65 6.43 6.32 6.15 6.08 6.08 4.03 3.80 3.62 3.61 -1.31 -1.21 -1.03 2 2 3 3 2 1 2 1 1 1 2 2 2 2 2 2 3 S S S S S S S S S S S S S S P:z P:z S -2.317 -2.317 0.762 0.762 -5.052 -6.493 -5.052 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 5.298 1.00 1.00 0.00 0.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 4 1 2 1 19 2 21 18 20 19 21 18 20 1 2 14 K K Tc Tc Tc H Tc H H H H H H H Tc Tc Cl -0.679 0.00 113 A 56.48 39.49 2.00 1.94 1.54 2 2 2 2 2 S S S P:x P:x -2.317 -2.317 -2.317 -0.622 -0.622 1.00 1.00 1.00 0.00 0.00 5 3 4 4 6 K K K K K -0.653 0.00 114 A 35.34 32.46 4.16 4.06 3.21 3.17 2.98 2.59 1.88 1.86 1.80 1.73 1.60 1.54 -1.23 2 2 3 3 2 2 1 1 2 2 1 2 1 2 3 S S S S S S S S P:y S S S S S S -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -0.622 2.471 -6.493 -2.317 -6.493 2.471 5.298 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 6 4 2 1 2 1 20 18 3 20 19 5 21 18 13 K K Tc Tc Tc Tc H H K H H K H H Cl -0.270 0.00 115 A 19.86 17.26 8.30 8.13 7.80 7.73 4.77 4.35 4.22 4.13 4.12 4.06 1.56 1.54 -1.14 -1.12 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S P:z P:z -2.317 -2.317 -6.493 -6.493 -6.493 -6.493 -2.317 2.471 2.471 2.471 -2.317 2.471 -5.052 -5.052 -1.119 -1.119 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2.00 2.00 0.00 0.00 3 5 18 20 19 21 6 18 20 19 4 21 1 2 1 2 K K H H H H K H H H K H Tc Tc Tc Tc -0.267 0.00 116 A 35.63 33.63 30.04 13.88 -4.14 -3.70 -3.45 -2.25 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 4 6 3 5 3 4 6 5 K K K K K K K K 0.506 0.00 117 A 24.09 23.94 23.20 22.83 2.12 1.45 1.06 2 2 2 2 2 3 1 P:y P:x P:x P:y P:z S S -0.622 -0.622 -0.622 -0.622 -0.622 0.253 -6.493 0.00 0.00 0.00 0.00 0.00 0.00 1.00 3 4 6 5 3 4 19 K K K K K K H 0.636 0.00 118 A 39.44 30.29 3.96 3.89 3.62 3.58 2.40 2.10 1.87 1.53 1.42 1.41 -1.38 1.37 1.36 -1.36 1.33 -1.27 2 2 1 1 1 1 2 2 2 1 2 1 2 2 2 2 2 3 P:z P:z S S S S P:y S S D:xz S D:xz P:x S P:x P:x P:x S -0.622 -0.622 -6.493 -6.493 -6.493 -6.493 -0.622 2.471 2.471 2.648 2.471 2.648 9.585 2.471 -0.622 9.585 -0.622 5.298 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 3 19 18 21 20 3 19 21 3 18 5 15 20 4 17 6 10 K K H H H H K H H K H K O H K O K Cl 0.696 0.00 119 A 33.25 32.92 3.54 3.21 3.20 3.11 2.28 2.14 1.89 1.82 1.71 1.62 1.62 -1.55 -1.39 1.38 1.34 1.16 1.08 2 2 3 1 1 1 1 2 3 1 1 2 2 3 3 2 2 2 2 P:z P:z S S S S S P:x S D:yz D:yz P:x P:x S S S S S P:x -0.622 -0.622 0.253 -6.493 -6.493 -6.493 -6.493 -0.622 0.253 2.648 2.648 -0.622 -0.622 5.298 5.298 -2.317 2.471 2.471 -0.622 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 6 4 3 20 21 19 18 5 5 6 4 6 4 13 10 3 21 19 3 K K K H H H H K K K K K K Cl Cl K H H K 0.736 0.00 120 A 19.31 18.43 17.04 14.32 4.77 4.14 3.05 2.47 2.45 1.82 1.82 1.78 1.57 1.15 -1.12 -1.06 1.04 2 2 2 2 1 1 1 2 1 3 3 3 3 2 3 3 2 P:z P:z P:z P:z S S S P:y S S S S S P:y S S P:y -0.622 -0.622 -0.622 -0.622 -6.493 -6.493 -6.493 -0.622 -6.493 0.762 0.253 0.762 0.253 -0.622 5.298 5.298 -0.622 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 0.00 0.00 6 4 5 3 18 20 21 3 19 2 6 1 4 4 13 12 6 K K K K H H H K H Tc K Tc K K Cl Cl K 0.779 0.00 121 A 19.67 15.32 13.56 8.35 8.30 7.22 6.26 6.10 2.51 2.46 1.42 -1.40 -1.13 1.03 3 2 2 2 2 3 2 3 2 2 1 3 3 1 S P:x P:x P:x P:z S P:z S S P:x D:x2-y2 S S S 0.253 -0.622 -0.622 -0.622 -0.622 0.253 -0.622 0.253 -2.317 -0.622 2.648 5.298 5.298 -6.493 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 5 6 4 3 6 4 4 6 5 5 3 7 14 20 K K K K K K K K K K K Cl Cl H 0.802 0.00 122 A 36.74 17.07 13.46 6.30 6.13 4.22 4.05 3.99 2.86 2.05 1.98 -1.43 1.40 -1.25 1.24 -1.18 1.09 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 3 2 S S S S S S S P:x P:x S P:x P:x P:z S P:y S P:z 0.253 0.253 0.253 -5.052 -5.052 0.762 0.762 -0.622 -0.622 0.253 -0.622 -0.622 -0.622 5.298 -0.622 5.298 -0.622 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 4 6 2 1 2 1 5 4 5 6 3 6 11 6 12 4 K K K Tc Tc Tc Tc K K K K K K Cl K Cl K 0.837 0.00 123 A 22.37 18.16 15.56 12.83 4.57 4.49 4.41 3.09 2.94 1.65 1.49 1.17 1.06 1.02 2 2 3 3 2 2 2 2 2 2 2 1 1 2 P:y P:y S S P:z P:y P:y P:z P:z S S D:xy D:xy P:y -0.622 -0.622 0.253 0.253 -0.622 -0.622 -0.622 -0.622 -0.622 -2.317 -2.317 2.648 2.648 -1.119 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 5 3 6 4 3 4 6 6 4 4 6 3 5 1 K K K K K K K K K K K K K Tc 0.998 0.00 124 A 25.51 16.77 7.74 7.65 7.43 5.78 5.77 -5.73 5.28 5.23 5.10 4.96 -4.65 3.37 -3.35 3.23 -2.70 2.42 1.60 1.57 1.39 1.36 -1.27 -1.23 1.21 1.16 1.05 3 3 2 2 2 2 2 2 2 1 3 3 2 1 2 2 2 1 3 2 4 4 2 3 1 1 1 S S P:x S S P:z P:z P:x P:x D:x2-y2 S S S D:x2-y2 P:y P:x S D:x2-y2 S P:z S S S S D:z2 D:x2-y2 S 0.253 0.253 -0.622 -5.052 -5.052 -1.119 -1.119 -0.622 -0.622 2.648 0.762 0.762 -2.317 2.648 -0.622 -0.622 -2.317 2.648 0.253 -0.622 11.077 11.077 -2.317 5.298 2.648 2.648 -6.493 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 5 3 6 1 2 1 2 5 4 3 1 2 5 4 6 3 6 6 6 4 1 2 4 8 3 5 19 K K K Tc Tc Tc Tc K K K Tc Tc K K K K K K K K Tc Tc K Cl K K H 1.034 0.00 125 A 22.87 21.84 19.48 16.25 4.74 4.51 3.87 3.57 1.54 1.07 1.02 2 2 2 2 1 1 1 1 2 1 1 P:z P:z P:z P:z D:xz D:yz D:yz D:xz P:y S S -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 -0.622 -6.493 -6.493 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 5 3 4 6 3 4 6 5 5 21 19 K K K K K K K K K H H 1.078 0.00 126 A 32.09 30.59 18.42 9.56 4.09 2.09 1.75 -1.68 1.48 1.28 1.14 3 3 2 2 2 2 2 2 2 3 1 S S P:y P:y P:y P:y P:x S P:z S D:x2-y2 0.253 0.253 -0.622 -0.622 -0.622 -0.622 -0.622 -2.317 -0.622 0.253 2.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 6 4 5 3 6 4 4 4 3 5 6 K K K K K K K K K K K 1.131 0.00 127 A 12.38 11.87 -9.27 8.25 8.20 7.66 -7.45 7.36 6.14 6.05 6.03 5.89 5.47 4.29 4.16 3.93 3.34 2.74 -2.45 2.43 2.38 2.35 -1.84 1.51 1.49 -1.17 -1.15 -1.05 -1.03 -1.03 2 2 2 2 2 1 2 3 3 3 2 2 1 1 1 1 3 2 2 3 4 4 2 1 1 2 2 2 2 2 P:x P:x S P:z 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P:y D:xz D:xy P:z P:x P:x P:x P:x P:y P:y P:y P:y -6.493 -6.493 -0.622 -6.493 -6.493 -0.622 -0.622 -0.622 2.648 2.648 -0.622 9.585 9.585 -9.089 -9.089 -1.119 -1.119 9.585 9.585 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 19 21 3 18 20 6 4 5 3 5 5 15 17 15 17 1 2 15 17 H H K H H K K K K K K O O O O Tc Tc O O -23.446 1.00 47 A 94.13 1.51 1.50 1 1 1 S D:z2 D:z2 -24.020 -6.613 -6.613 2.00 1.00 1.00 16 1 2 O Tc Tc -20.640 1.00 48 A 23.86 17.87 15.72 13.61 6.38 6.23 6.09 5.08 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 9 11 12 10 13 7 14 Cl Cl Cl Cl Cl Cl Cl Cl -20.584 1.00 49 A 19.28 18.63 11.75 10.45 9.28 8.95 8.67 8.10 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 8 11 13 12 10 14 7 Cl Cl Cl Cl Cl Cl Cl Cl -20.349 1.00 50 A 23.75 23.72 23.42 21.91 1.93 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 9 11 12 8 7 Cl Cl Cl Cl Cl -20.250 1.00 51 A 26.70 22.32 14.54 11.24 10.84 6.50 3.33 2.03 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 8 13 7 10 14 11 12 Cl Cl Cl Cl Cl Cl Cl Cl -20.218 1.00 52 A 34.11 23.90 23.05 6.08 3.32 3.22 2.64 1.13 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 11 12 13 8 14 7 10 9 Cl Cl Cl Cl Cl Cl Cl Cl -20.192 1.00 53 A 46.27 25.72 13.26 4.27 3.98 2.29 1.00 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 10 13 12 9 14 8 11 Cl Cl Cl Cl Cl Cl Cl -20.174 1.00 54 A 41.26 32.30 10.96 6.23 3.79 1.77 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 7 14 12 11 9 8 Cl Cl Cl Cl Cl Cl -20.154 1.00 55 A 35.94 24.33 19.64 16.48 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 14 7 10 13 Cl Cl Cl Cl -18.726 1.00 56 A 48.50 21.36 16.24 12.90 1 1 1 1 P:y P:x P:y P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 5 6 6 K K K K -18.724 1.00 57 A 41.58 26.58 14.85 13.90 1.36 1 1 1 1 1 P:x P:y P:x P:y P:x -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 5 5 4 4 6 K K K K K -18.716 1.00 58 A 77.15 10.03 9.92 1 1 1 P:z P:z P:z -18.767 -18.767 -18.767 2.00 2.00 2.00 5 4 6 K K K -18.705 1.00 59 A 40.62 36.38 12.90 7.87 1 1 1 1 P:y P:x P:y P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 4 6 6 K K K K -18.702 1.00 60 A 41.79 34.66 13.17 7.60 1 1 1 1 P:x P:y P:x P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 6 4 4 K K K K -18.683 1.00 61 A 33.32 14.04 10.80 9.32 9.28 9.19 6.70 3.18 1.29 1.03 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:x P:z P:y P:x P:z P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 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-20.730 2.00 2.00 3 14 K Cl -18.575 1.00 67 A 94.20 1.47 1.34 1 1 1 P:z P:z P:z -18.767 -18.767 -18.767 2.00 2.00 2.00 3 4 6 K K K -14.826 1.00 68 A 54.19 12.54 12.45 11.76 2.32 2.31 1 1 1 1 2 2 P:x S S P:y S S -9.089 -6.493 -6.493 -9.089 2.471 2.471 1.33 1.00 1.00 1.33 0.00 0.00 17 20 21 17 20 21 O H H O H H -14.811 1.00 69 A 51.23 14.51 12.57 12.43 2.32 2.31 1 1 1 1 2 2 P:x P:y S S S S -9.089 -9.089 -6.493 -6.493 2.471 2.471 1.33 1.33 1.00 1.00 0.00 0.00 15 15 18 19 18 19 O O H H H H -12.604 1.00 70 A 21.25 20.46 15.07 6.44 6.31 6.06 5.98 1.69 1.59 1.36 1.33 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 3 3 P:z P:z P:z P:y D:z2 P:y D:z2 S S D:xz D:xz S S -9.089 -9.089 -9.089 -9.089 -6.613 -9.089 -6.613 -24.020 -24.020 -6.613 -6.613 0.762 0.762 1.33 1.33 1.33 1.33 1.00 1.33 1.00 2.00 2.00 1.00 1.00 0.00 0.00 15 17 16 15 1 17 2 15 17 1 2 1 2 O O O O Tc O Tc O O Tc Tc Tc Tc -12.215 1.00 71 A 26.70 25.74 10.28 10.04 2.83 2.79 2.25 2.14 1.38 1.35 1.30 1.28 1.00 1 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 P:x -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -6.613 -6.613 -6.493 -6.493 -6.493 -6.493 -9.089 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 17 15 17 15 17 15 2 1 20 18 21 19 15 O O O O O O Tc Tc H H H H O -10.975 1.00 72 A 45.32 9.64 8.78 4.38 4.12 2.49 2.06 1.96 1.85 1.80 1.76 1.39 1.30 1.26 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:z P:y P:y D:z2 D:z2 P:x P:x P:z S P:z S D:xz D:yz D:xz D:z2 D:z2 -9.089 -9.089 -9.089 -6.613 -6.613 -9.089 -9.089 -9.089 -24.020 -9.089 -24.020 -6.613 -6.613 -6.613 3.846 3.846 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 2.00 1.33 2.00 1.00 1.00 1.00 0.00 0.00 16 17 15 2 1 15 17 17 17 15 15 2 1 1 1 2 O O O Tc Tc O O O O O O Tc Tc Tc Tc Tc -10.390 1.00 73 A 7.72 6.96 6.65 6.45 6.17 5.17 4.29 4.16 4.07 3.79 3.72 3.61 3.54 3.40 3.25 3.18 3.18 2.92 2.76 2.55 2.33 1.20 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 D:z2 P:y D:z2 P:x P:y P:x P:y P:y P:y P:x P:x P:y P:y P:y P:x P:x P:x S P:x P:x S S -6.613 -8.622 -6.613 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7.58 7.57 6.79 1.41 1.19 1.14 1 1 2 2 2 2 2 2 2 2 1 2 1 D:xy D:xy P:x P:y P:y P:y P:y P:x P:x P:x D:z2 S D:z2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -5.052 -6.613 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 2.00 1.00 2 1 11 11 7 14 12 7 12 14 2 1 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc -10.192 1.00 76 A 16.60 8.69 5.93 4.70 4.27 4.24 4.18 4.08 3.97 3.67 3.01 2.76 2.43 2.41 2.39 1.76 1.68 1.64 1.56 1.55 1.51 1.48 1.40 1.27 1.13 1.06 1 1 2 1 1 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 1 2 2 1 2 1 D:xy D:xy P:x P:y P:x P:x P:y P:y P:x P:y P:y P:y P:y P:x P:z P:x P:x P:z P:y P:y P:z P:x P:z P:x P:y P:x -6.613 -6.613 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -9.089 -8.622 -9.089 1.00 1.00 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.33 1.67 1.33 1 2 8 17 16 12 8 12 9 7 15 9 10 10 17 7 11 14 13 11 15 13 7 17 14 15 Tc Tc Cl O O Cl Cl Cl Cl Cl O Cl Cl Cl O Cl Cl Cl Cl Cl O Cl Cl O Cl O -10.167 1.00 77 A 9.39 8.88 8.14 6.02 5.23 4.92 4.27 4.11 3.25 3.06 2.92 2.80 2.68 2.66 2.48 2.29 2.06 2.02 1.91 1.76 1.36 1.29 1.22 1.19 1.02 1.01 1 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 2 2 2 1 2 2 2 1 2 2 P:y P:x P:y D:xy P:x P:z P:x P:z D:xy P:x P:y P:y D:xz P:x D:xz P:x P:y P:x P:y D:yz P:z P:z P:y D:yz P:z P:z -9.089 -9.089 -9.089 -6.613 -8.622 -9.089 -8.622 -9.089 -6.613 -8.622 -8.622 -8.622 -6.613 -9.089 -6.613 -9.089 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 1.33 1.33 1.33 1.00 1.67 1.33 1.67 1.33 1.00 1.67 1.67 1.67 1.00 1.33 1.00 1.33 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 17 16 15 2 14 17 7 15 1 11 11 14 2 15 1 17 7 12 12 2 14 7 13 1 12 11 O O O Tc Cl O Cl O Tc Cl Cl Cl Tc O Tc O Cl Cl Cl Tc Cl Cl Cl Tc Cl Cl -10.016 1.00 78 A 12.75 9.88 9.18 7.78 7.06 6.75 5.76 4.32 4.04 3.06 2.60 2.26 1.97 1.88 1.78 1.49 1.48 1.36 1.35 1.19 1.05 1.02 1 1 1 1 1 1 2 2 1 1 2 1 2 2 2 1 2 2 1 2 2 2 P:y P:z P:z P:z D:yz D:yz P:z P:z P:y P:y P:z P:x P:x P:z P:z P:x P:y P:y D:xz P:z P:x P:y -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -8.622 -8.622 -9.089 -9.089 -8.622 -9.089 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 1.33 1.33 1.33 1.33 1.00 1.00 1.67 1.67 1.33 1.33 1.67 1.33 1.67 1.67 1.67 1.33 1.67 1.67 1.00 1.67 1.67 1.67 16 16 15 17 2 1 7 14 15 17 9 15 9 12 8 17 9 8 1 11 8 10 O O O O Tc Tc Cl Cl O O Cl O Cl Cl Cl O Cl Cl Tc Cl Cl Cl -9.730 1.00 79 A 22.34 5.50 4.68 4.68 4.65 4.65 4.15 3.88 3.78 3.71 3.07 2.90 2.41 2.35 2.27 1.56 1.53 1.32 1.28 1.23 1.22 1.13 1.12 1.07 1.07 1.04 1 2 1 1 2 1 1 1 2 1 1 2 2 1 2 2 1 2 1 2 1 2 2 2 2 2 P:x P:z P:y P:y P:z P:z D:xz P:z P:x D:xz P:x P:x P:y P:x P:y P:z D:x2-y2 P:x D:x2-y2 P:x D:yz P:y P:x P:z P:z P:x -9.089 -8.622 -9.089 -9.089 -8.622 -9.089 -6.613 -9.089 -8.622 -6.613 -9.089 -8.622 -8.622 -9.089 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -6.613 -8.622 -1.119 -8.622 -8.622 -1.119 1.33 1.67 1.33 1.33 1.67 1.33 1.00 1.33 1.67 1.00 1.33 1.67 1.67 1.33 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.67 0.00 1.67 1.67 0.00 16 8 15 17 9 15 2 17 11 1 15 12 7 17 14 11 2 13 1 10 1 13 1 12 10 2 O Cl O O Cl O Tc O Cl Tc O Cl Cl O Cl Cl Tc Cl Tc Cl Tc Cl Tc Cl Cl Tc -9.619 1.00 80 A 18.62 6.50 6.14 5.66 5.47 5.45 4.35 4.24 4.19 3.56 2.80 2.44 2.44 2.42 2.15 2.08 1.92 1.71 1.64 1.56 1.45 1.23 1.22 1.08 1 2 1 2 1 2 2 1 2 1 2 1 1 2 2 2 1 1 1 1 2 2 2 2 P:y P:x P:y P:x P:y P:x P:y P:z P:z P:z P:z D:yz D:x2-y2 P:x P:y P:y D:yz P:x P:x P:z P:x P:x P:y P:x -9.089 -8.622 -9.089 -8.622 -9.089 -8.622 -8.622 -9.089 -8.622 -9.089 -8.622 -6.613 -6.613 -8.622 -1.119 -1.119 -6.613 -9.089 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 1.33 1.67 1.33 1.67 1.33 1.67 1.67 1.33 1.67 1.33 1.67 1.00 1.00 1.67 0.00 0.00 1.00 1.33 1.33 1.33 1.67 1.67 1.67 1.67 16 9 17 12 15 14 11 17 10 15 13 1 2 10 2 1 2 15 17 16 8 11 13 7 O Cl O Cl O Cl Cl O Cl O Cl Tc Tc Cl Tc Tc Tc O O O Cl Cl Cl Cl -9.604 1.00 81 A 9.66 9.14 7.37 7.18 7.01 6.91 6.11 5.50 4.89 4.46 2.54 2.05 2.02 2.00 1.80 1.70 1.59 1.40 1.39 1.38 1.37 1.33 1.31 1.14 1.04 1 2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 1 2 D:x2-y2 P:y P:x P:y D:x2-y2 P:x P:y P:x P:y P:x P:y P:x P:y P:y P:x P:x P:z P:x D:xz P:y P:y D:x2-y2 P:z P:x D:x2-y2 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 3.846 -8.622 -9.089 3.846 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 1.67 1.33 0.00 1 12 8 8 2 7 9 11 11 13 10 10 14 16 14 9 13 12 2 13 7 1 9 16 2 Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Tc Cl Cl Tc Cl O Tc -9.504 1.00 82 A 10.98 10.55 6.21 5.95 5.82 5.53 5.39 5.05 4.88 4.29 4.16 4.03 3.74 3.64 3.34 3.23 3.19 3.13 1.42 1.36 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:y P:x P:y P:x P:x P:y P:y 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 11 12 9 8 13 11 10 12 9 8 7 14 14 7 10 13 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -9.058 1.00 83 A 13.14 10.53 8.79 7.34 6.29 6.18 5.57 4.62 4.37 4.13 4.05 3.27 2.93 2.77 2.13 2.05 1.96 1.82 1.66 1.27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 P:y P:y P:y P:y P:y P:y P:x P:y P:x P:z P:y P:x P:x P:z P:x P:z D:xz P:x D:xz 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 -1.119 -8.622 -6.613 -1.119 -6.613 -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 0.00 1.67 1.00 0.00 1.00 1.67 10 13 8 9 7 14 10 12 8 8 11 13 9 9 1 11 1 2 2 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc Tc Tc Cl -9.021 1.00 84 A 14.05 11.02 10.28 7.94 7.09 6.21 4.99 4.92 4.88 4.72 4.69 4.18 2.61 2.03 1.25 2 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:x P:x P:y P:x P:x P:x P:x 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 -1.119 -1.119 -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 0.00 0.00 1.67 13 10 9 8 14 11 7 9 13 12 10 8 2 1 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl -8.913 1.00 85 A 10.46 9.87 8.98 8.61 7.98 7.85 7.02 6.41 3.49 3.09 2.68 2.17 2.13 1.88 1.85 1.82 1.81 1.51 1.16 1.15 1.03 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:z P:y P:y P:y P:y P:y P:z P:z 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 -1.119 -8.622 -8.622 -9.089 -1.119 -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 0.00 1.67 1.67 1.33 0.00 1.67 1.67 1.33 1.67 1.67 11 14 12 9 13 7 8 10 14 7 8 2 11 12 17 1 9 11 15 14 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl O Tc Cl Cl O Cl Cl -8.844 1.00 86 A 7.32 6.74 6.48 5.80 5.49 5.21 4.95 4.47 4.45 4.30 4.14 3.35 2.88 2.72 2.50 2.43 2.04 1.94 1.78 1.71 1.70 1.53 1.47 1.45 1.40 1.10 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 1 2 1 2 1 1 P:x P:x P:y P:x P:x P:x P:y P:y P:x P:y P:y P:z P:x P:y P:x P:z P:z P:z P:y P:z D:yz P:y D:yz P:z P:x P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -6.613 -8.622 -6.613 -8.622 -9.089 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.00 1.67 1.00 1.67 1.33 1.33 12 7 7 14 11 10 15 17 13 14 12 9 8 11 9 8 12 13 16 11 2 8 1 10 15 15 Cl Cl Cl Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Tc Cl Tc Cl O O -8.554 1.00 87 A 16.14 15.64 12.82 11.85 8.64 6.98 5.62 4.73 2.87 2.02 1.99 1.74 1.74 2 2 2 2 2 2 2 2 1 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -1.119 -1.119 -9.089 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 0.00 1.33 1.33 10 13 11 12 8 9 14 7 16 1 2 15 17 Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc O O -8.246 1.00 88 A 31.60 25.75 12.33 6.23 3.34 2.05 1.66 1.65 1.53 1.45 1.38 1.35 1.25 1.07 1.03 2 2 2 2 1 2 2 2 2 1 2 2 1 2 2 P:z P:z P:z P:z P:y P:z P:z P:z P:x D:xz P:x P:x D:xz P:z P:x -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.67 1.67 9 8 7 14 16 13 10 11 9 1 8 10 2 12 13 Cl Cl Cl Cl O Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl -8.217 1.00 89 A 15.22 14.88 14.80 7.60 7.37 6.02 5.65 4.56 4.48 4.08 3.40 1.25 1.18 1.10 2 2 2 2 2 1 1 2 2 1 1 1 1 2 P:z P:z P:z P:z P:z D:yz D:yz P:z P:z P:y P:y P:z P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -9.089 -9.089 -9.089 -9.089 -8.622 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.33 1.33 1.33 1.33 1.67 7 13 14 12 8 2 1 9 10 15 17 15 15 13 Cl Cl Cl Cl Cl Tc Tc Cl Cl O O O O Cl -8.183 1.00 90 A 23.81 19.39 18.72 10.98 4.49 3.94 3.72 2.02 1.57 1.15 1.05 2 2 2 2 2 1 1 1 1 1 2 P:z P:z P:z P:z P:z D:xz D:xz P:z P:y P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -9.089 -9.089 -9.089 -8.622 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.33 1.33 1.33 1.67 11 10 12 13 14 2 1 16 17 17 8 Cl Cl Cl Cl Cl Tc Tc O O O Cl -8.018 1.00 91 A 12.67 12.39 12.19 11.62 7.91 7.33 6.46 6.35 2.76 2.65 1.94 1.74 1.72 1.70 1.69 1.60 1.30 1.13 1.06 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:y P:z P:x P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -8.622 -9.089 -9.089 -8.622 -9.089 -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 1.67 1.33 1.33 1.67 1.33 1.67 1.67 1.67 1.67 11 12 7 14 10 13 8 9 1 2 14 15 17 12 16 7 11 11 12 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl O O Cl O Cl Cl Cl Cl -7.995 1.00 92 A 12.97 12.26 11.45 11.41 9.80 8.76 8.47 7.94 3.45 3.37 1.59 1.38 1.06 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:z P:z 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 -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 9 11 8 12 14 13 7 10 7 14 9 8 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.985 1.00 93 A 13.61 13.33 12.15 10.67 10.15 10.13 9.48 9.20 1.57 1.27 1.10 1.09 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 14 7 13 10 11 9 8 12 13 10 7 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.905 1.00 94 A 14.40 12.31 11.99 11.93 11.61 9.88 9.84 9.43 2.41 1.79 1.36 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 -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 12 9 11 7 8 13 14 10 12 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.892 1.00 95 A 12.52 12.03 11.30 11.26 10.77 10.05 9.69 8.77 1.86 1.73 1.71 1.63 1.06 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 -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 7 14 10 8 11 13 12 9 14 11 8 10 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.710 1.00 96 A 19.15 18.61 16.58 15.49 9.45 8.59 4.79 2.04 1.01 2 2 2 2 2 2 1 2 2 P:z P:z P:z P:z P:z P:z P:x P:z P:z -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 1.33 1.67 1.67 8 9 14 7 11 12 16 13 10 Cl Cl Cl Cl Cl Cl O Cl Cl -7.661 1.00 97 A 25.60 18.56 13.80 13.31 12.68 5.39 2.33 1.30 1.22 1 2 2 2 2 2 2 2 2 P:x P:z P:z P:z P:z P:z P:z P:y P:y -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 16 10 13 12 11 14 7 14 7 O Cl Cl Cl Cl Cl Cl Cl Cl -7.484 1.00 98 A 15.18 8.65 8.03 7.27 6.62 4.82 4.09 3.80 3.73 3.47 3.41 3.33 3.07 2.92 2.68 2.58 2.54 2.07 1.94 1.89 1.58 1.57 1.16 1.13 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:z P:z P:z P:z P:x P:x P:y P:y P:y P:x P:x P:y P:y P:y P:y P:z P:z P:y P:z P:x P:x P:x P:z -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 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 16 7 13 14 10 14 13 11 14 9 10 7 12 13 10 8 12 9 7 11 11 9 8 8 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.459 1.00 99 A 14.03 9.36 8.82 6.73 6.43 6.32 6.18 6.06 5.08 4.98 4.45 2.98 2.98 2.56 2.10 2.04 1.91 1.17 1.14 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:x P:x P:x P:z P:x P:z P:z P:z P:y P:y P:y P:y P:x P:z P:x P:x -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 -8.622 -8.622 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 1.67 1.67 16 13 14 13 11 9 7 14 14 13 10 9 11 7 10 12 12 10 8 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.453 1.00 100 A 11.16 10.82 10.64 9.54 8.78 7.12 6.95 6.45 3.74 3.66 3.43 3.16 3.12 2.93 2.52 2.46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y 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 10 7 10 7 12 8 12 8 14 13 14 13 11 9 11 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.197 0.00 101 A 33.82 32.36 4.89 4.45 3.96 3.90 3.69 2.99 2.01 1.17 1 1 1 2 2 1 2 2 1 2 D:yz D:yz D:xz P:z P:z D:x2-y2 P:z P:z D:xz P:z -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 -8.622 1.00 1.00 1.00 1.67 1.67 1.00 1.67 1.67 1.00 1.67 2 1 2 9 12 1 13 7 1 8 Tc Tc Tc Cl Cl Tc Cl Cl Tc Cl -5.168 0.00 102 A 24.95 20.24 10.88 5.20 5.11 4.62 4.03 3.72 3.61 3.15 3.08 2.51 1 1 1 1 1 1 2 2 1 1 2 2 D:xz D:xz D:x2-y2 D:z2 D:z2 D:yz P:z P:z D:yz D:x2-y2 P:z P:z -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1 2 2 1 2 1 8 11 2 1 10 14 Tc Tc Tc Tc Tc Tc Cl Cl Tc Tc Cl Cl -5.147 0.00 103 A 35.59 33.46 3.75 1.89 -1.59 1.50 -1.49 1.44 1.43 1.42 1.41 1.36 1.34 1.33 1.32 1.32 1.29 1.27 1.18 1.13 1.10 1.08 1.07 1.00 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 D:x2-y2 D:x2-y2 D:xz D:yz D:x2-y2 P:y D:x2-y2 P:x P:y P:y P:x P:y P:y P:x P:y P:y P:y P:x P:x P:x P:x P:x D:xz D:yz -6.613 -6.613 -6.613 -6.613 3.846 -8.622 3.846 -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 -6.613 -6.613 1.00 1.00 1.00 1.00 0.00 1.67 0.00 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 1.00 1.00 2 1 2 1 2 14 1 13 8 13 10 7 9 9 11 10 12 11 14 7 8 12 1 2 Tc Tc Tc Tc Tc Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -5.074 0.00 104 A 33.86 27.87 7.48 6.86 1.60 1.58 1.47 -1.42 1.35 1.33 1.28 1.25 1.24 1.24 1.18 1.16 -1.15 1.11 1.05 1.02 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:xz D:xz P:y P:x P:x D:x2-y2 P:y P:x P:y P:x P:x P:y P:y P:x D:x2-y2 P:y P:y P:x -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.67 1 2 1 2 10 8 12 1 7 9 13 7 11 12 14 10 2 8 11 14 Tc Tc Tc Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl -4.514 0.00 105 A 34.38 34.37 14.73 2.20 2.17 1.28 1.08 1 1 1 1 1 2 2 D:xz D:xz P:x D:x2-y2 D:x2-y2 P:z P:z -6.613 -6.613 -9.089 -6.613 -6.613 -8.622 -8.622 1.00 1.00 1.33 1.00 1.00 1.67 1.67 1 2 16 1 2 11 8 Tc Tc O Tc Tc Cl Cl -4.069 0.00 106 A 34.03 33.64 24.94 -1.43 -1.22 -1.18 1 1 1 2 2 2 D:yz D:yz P:y P:y D:yz D:yz -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 1 2 Tc Tc O O Tc Tc -3.197 0.00 107 A 34.18 22.49 3.00 2.95 2.94 2.91 2.86 2.76 2.76 2.65 1.99 1.97 1.92 1.88 1.85 1.79 1.79 1.72 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:x P:x P:y P:y P:y P:x P:x P:y P:x P:y P:x 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 2 1 9 9 11 13 11 14 13 14 12 12 7 8 8 7 10 10 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.143 0.00 108 A 34.70 22.93 3.17 3.17 3.03 3.00 3.00 2.94 2.90 2.82 2.12 2.04 2.03 2.02 2.01 1.98 1.93 1.93 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:x P:y P:y P:x P:x P:y P:x P:y P:x P:x 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 8 8 12 10 10 12 7 7 9 11 9 11 13 13 14 14 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.031 0.00 109 A 33.39 33.19 7.15 2.57 2.49 2.05 1.08 1 1 1 1 1 1 2 D:z2 D:z2 P:x P:z P:z S P:y -6.613 -6.613 -9.089 -9.089 -9.089 -24.020 -8.622 1.00 1.00 1.33 1.33 1.33 2.00 1.67 2 1 16 17 15 16 11 Tc Tc O O O O Cl -1.865 0.00 110 A 22.72 22.46 16.83 4.59 4.47 1.24 1.21 1.17 1.16 1.15 1.14 1.02 1 1 1 1 1 2 2 2 1 1 2 1 D:z2 D:z2 P:z D:xz D:xz P:y P:y P:y P:z P:z P:y S -6.613 -6.613 -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -6.493 1.00 1.00 1.33 1.00 1.00 1.67 1.67 1.67 1.33 1.33 1.67 1.00 1 2 16 2 1 7 13 14 15 17 10 18 Tc Tc O Tc Tc Cl Cl Cl O O Cl H -1.322 0.00 111 A 16.41 15.81 15.81 13.60 6.51 6.39 2.79 2.72 2.58 2.52 2.29 2.19 2.19 1.80 1.77 1.57 1.55 1.46 1.44 1.39 -1.08 -1.04 -1.01 -1.01 2 2 2 2 3 3 1 1 2 2 1 3 1 2 2 3 3 3 2 2 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 S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -6.493 -6.493 -5.052 -5.052 -6.493 0.253 -6.493 2.471 2.471 0.253 0.253 0.253 2.471 2.471 5.298 5.298 5.298 5.298 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 2.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 3 6 5 2 1 20 18 2 1 21 3 19 20 18 4 6 5 21 19 8 9 13 10 K K K K Tc Tc H H Tc Tc H K H H H K K K H H Cl Cl Cl Cl -0.704 0.00 112 A 21.66 21.19 6.80 6.50 5.46 5.32 5.10 4.99 4.81 4.78 3.50 3.22 2.92 2.91 -1.27 -1.16 -1.08 -1.01 2 2 3 3 1 2 1 2 1 1 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 0.762 0.762 -6.493 -5.052 -6.493 -5.052 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 5.298 5.298 1.00 1.00 0.00 0.00 1.00 2.00 1.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 4 1 2 19 1 21 2 20 18 19 21 20 18 1 2 14 7 K K Tc Tc H Tc H Tc H H H H H H Tc Tc Cl Cl -0.651 0.00 113 A 57.33 39.70 1.81 1.51 1.03 2 2 2 2 2 S S P:x P:x S -2.317 -2.317 -0.622 -0.622 -2.317 1.00 1.00 0.00 0.00 1.00 5 3 4 6 4 K K K K K -0.616 0.00 114 A 29.10 27.06 5.99 5.85 4.46 4.34 4.09 3.71 2.63 2.56 2.52 2.29 1.49 1.42 -1.33 1.32 -1.11 2 2 3 3 2 2 1 1 1 2 1 2 2 2 3 2 3 S S S S S S S S S S S S P:y S S S S -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 2.471 -6.493 2.471 -0.622 2.471 5.298 2.471 5.298 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 6 4 2 1 2 1 20 18 19 20 21 18 3 19 13 21 10 K K Tc Tc Tc Tc H H H H H H K H Cl H Cl -0.237 0.00 115 A 44.17 24.14 23.36 22.01 -4.57 -3.46 -3.20 -2.49 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 4 5 6 3 4 6 5 K K K K K K K K -0.232 0.00 116 A 15.54 14.89 8.54 8.36 7.97 7.91 7.03 5.45 4.56 4.42 4.26 4.19 1.66 1.64 -1.31 -1.29 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S P:z P:z -2.317 -2.317 -6.493 -6.493 -6.493 -6.493 -2.317 -2.317 2.471 2.471 2.471 2.471 -5.052 -5.052 -1.119 -1.119 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 6 4 18 20 19 21 5 3 18 20 19 21 1 2 1 2 K K H H H H K K H H H H Tc Tc Tc Tc 0.541 0.00 117 A 23.60 23.34 23.15 22.89 2.23 1.66 1.10 1.02 1.02 2 2 2 2 2 3 1 3 1 P:x P:y P:y P:x P:z S S S S -0.622 -0.622 -0.622 -0.622 -0.622 0.253 -6.493 0.253 -6.493 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 4 3 5 6 3 4 19 6 21 K K K K K K H K H 0.667 0.00 118 A 39.83 29.38 3.99 3.91 3.70 3.62 2.57 2.07 1.86 1.56 1.52 1.49 1.48 1.42 1.38 -1.37 -1.36 -1.21 2 2 1 1 1 1 2 2 2 1 2 2 1 2 2 2 2 3 P:z P:z S S S S P:y S S D:xz P:x P:x D:xz S S P:x P:x S -0.622 -0.622 -6.493 -6.493 -6.493 -6.493 -0.622 2.471 2.471 2.648 -0.622 -0.622 2.648 2.471 2.471 9.585 9.585 5.298 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 3 18 19 20 21 3 19 21 3 4 6 5 18 20 15 17 10 K K H H H H K H H K K K K H H O O Cl 0.724 0.00 119 A 32.39 31.05 4.08 3.43 3.28 3.24 2.57 2.53 2.32 1.88 1.84 1.84 1.69 -1.51 1.40 1.39 -1.33 1.30 1.21 2 2 3 1 1 1 3 1 2 2 1 2 1 3 2 2 3 2 2 P:z P:z S S S S S S P:x P:x D:yz P:x D:yz S S S S P:x S -0.622 -0.622 0.253 -6.493 -6.493 -6.493 0.253 -6.493 -0.622 -0.622 2.648 -0.622 2.648 5.298 -2.317 2.471 5.298 -0.622 2.471 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 0.00 0.00 0.00 6 4 3 21 20 19 5 18 5 6 6 4 4 13 3 21 10 3 19 K K K H H H K H K K K K K Cl K H Cl K H 0.782 0.00 120 A 18.25 16.64 16.43 12.88 4.27 3.68 3.56 3.00 2.95 2.74 2.45 2.08 1.82 1.50 1.41 1.16 -1.10 -1.02 2 2 2 2 1 1 2 3 1 3 1 3 3 2 2 2 3 3 P:z P:z P:z P:z S S P:y S S S S S S P:y P:y P:y S S -0.622 -0.622 -0.622 -0.622 -6.493 -6.493 -0.622 0.253 -6.493 0.253 -6.493 0.762 0.762 -0.622 -0.622 -0.622 5.298 5.298 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 5 3 18 20 3 6 21 4 19 1 2 4 6 5 12 13 K K K K H H K K H K H Tc Tc K K K Cl Cl 0.803 0.00 121 A 23.35 13.23 11.91 10.37 8.72 7.70 7.62 5.27 2.10 -1.46 1.28 1.23 -1.14 3 3 3 2 2 2 2 2 2 3 1 2 3 S S S P:x P:x P:z P:x P:z S S D:x2-y2 P:y S 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 -0.622 -2.317 5.298 2.648 -0.622 5.298 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 5 4 6 6 4 6 3 4 5 7 3 4 14 K K K K K K K K K Cl K K Cl 0.825 0.00 122 A 37.66 10.99 8.55 6.45 5.25 5.20 5.10 4.84 4.43 4.39 3.98 2.94 -1.58 -1.50 -1.39 3 3 3 2 2 2 2 2 3 2 3 2 2 3 3 S S S P:x P:x P:x S S S P:z S P:z P:x S S 0.253 0.253 0.253 -0.622 -0.622 -0.622 -5.052 -5.052 0.762 -0.622 0.762 -0.622 -0.622 5.298 5.298 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 4 6 4 6 5 2 1 2 6 1 4 3 11 12 K K K K K K Tc Tc Tc K Tc K K Cl Cl 0.865 0.00 123 A 19.41 16.21 16.21 14.15 6.15 4.44 4.42 3.79 3.68 1.48 1.25 1.19 1.16 1.07 2 3 2 3 2 2 2 2 2 2 2 1 1 1 P:y S P:y S P:z P:z P:z P:y P:y S S S D:xy D:xy -0.622 0.253 -0.622 0.253 -0.622 -0.622 -0.622 -0.622 -0.622 -2.317 -2.317 -6.493 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 5 6 3 4 3 6 4 6 4 4 6 18 3 5 K K K K K K K K K K K H K K 1.032 0.00 124 A 28.21 16.35 10.80 7.76 5.88 5.74 5.18 4.70 -4.53 -4.25 4.13 4.03 3.59 3.57 2.75 -2.63 -2.12 1.67 1.55 1.34 -1.33 1.08 1.08 1.07 1.05 -1.03 3 3 2 2 2 2 1 2 2 2 3 3 2 2 1 2 2 1 3 1 3 2 2 4 4 3 S S P:x P:x S S D:x2-y2 P:x P:x S S S P:z P:z D:x2-y2 P:y S D:x2-y2 S D:z2 S P:y P:z S S S 0.253 0.253 -0.622 -0.622 -5.052 -5.052 2.648 -0.622 -0.622 -2.317 0.762 0.762 -1.119 -1.119 2.648 -0.622 -2.317 2.648 0.253 2.648 5.298 -0.622 -0.622 11.077 11.077 5.298 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 3 6 4 1 2 3 3 5 5 1 2 2 1 4 6 6 6 6 3 8 5 4 1 2 11 K K K K Tc Tc K K K K Tc Tc Tc Tc K K K K K K Cl K K Tc Tc Cl 1.073 0.00 125 A 23.03 21.19 19.11 15.64 4.62 4.56 3.87 3.75 2.08 1.19 1.18 2 2 2 2 1 1 1 1 2 1 1 P:z P:z P:z P:z D:xz D:yz D:yz D:xz P:y S S -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 -0.622 -6.493 -6.493 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 5 3 4 6 3 4 6 5 5 19 21 K K K K K K K K K H H 1.106 0.00 126 A 30.21 27.75 20.28 10.67 4.25 2.27 1.80 1.65 1.60 -1.56 1.21 3 3 2 2 2 2 2 2 3 2 1 S S P:y P:y P:y P:y P:x P:z S S D:x2-y2 0.253 0.253 -0.622 -0.622 -0.622 -0.622 -0.622 -0.622 0.253 -2.317 2.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 6 4 5 3 6 4 4 3 5 4 6 K K K K K K K K K K K 1.187 0.00 127 A 11.33 11.21 10.35 -9.47 8.30 7.02 6.70 5.98 4.72 4.51 4.09 3.96 -3.94 3.55 3.45 3.37 3.21 2.85 2.72 2.56 2.49 2.44 2.35 -1.94 1.47 -1.45 1.44 1.16 -1.14 -1.13 -1.07 2 2 3 2 3 1 1 3 2 2 3 3 2 1 2 2 1 1 1 1 1 3 1 2 4 2 4 4 2 2 2 P:x P:x S S S S S S S S S S P:x D:x2-y2 P:z P:z D:x2-y2 S D:x2-y2 S D:xy S D:xy S S P:x S S P:x P:x S -0.622 -0.622 0.253 -2.317 0.253 -6.493 -6.493 0.253 -5.052 -5.052 0.762 0.762 -0.622 2.648 -1.119 -1.119 2.648 -6.493 2.648 -6.493 2.648 0.253 2.648 -2.317 11.077 -0.622 11.077 6.236 9.585 9.585 2.471 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 6 4 3 3 6 18 20 4 2 1 2 1 3 5 2 1 6 19 4 21 4 5 6 5 2 5 1 3 15 17 20 K K K K K H H K Tc Tc Tc Tc K K Tc Tc K H K H K K K K Tc K Tc K O O H 1.217 0.00 128 A 38.07 10.67 6.80 6.67 6.56 -6.17 5.99 5.89 -5.19 3.62 3.51 3.38 -3.29 2.68 2.46 2.34 2.33 2.26 2.15 -2.13 -1.67 1.49 1.46 1.44 1.42 1.40 1.22 3 3 2 1 3 2 2 2 2 1 2 2 2 1 3 3 1 3 1 2 2 4 4 1 4 4 2 S S P:x D:x2-y2 S S P:z P:z S D:x2-y2 S S P:y D:x2-y2 S S S S S P:y P:x S S D:x2-y2 S S P:z 0.253 0.253 -0.622 2.648 0.253 -2.317 -1.119 -1.119 -2.317 2.648 -5.052 -5.052 -0.622 2.648 0.762 0.762 -6.493 0.253 -6.493 -0.622 -0.622 6.236 6.236 2.648 11.077 11.077 -0.622 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 4 5 5 6 4 1 2 6 6 1 2 4 4 1 2 19 3 21 6 3 6 4 3 1 2 6 K K K K K K Tc Tc K K Tc Tc K K Tc Tc H K H K K K K K Tc Tc K 1.335 0.00 129 A 22.86 10.24 9.53 9.48 9.38 7.83 6.85 5.69 5.43 2.38 -2.24 2.23 -2.22 -2.19 1.97 -1.77 1.73 -1.45 -1.42 1.23 1.13 1.11 1.03 3 3 3 1 2 1 1 2 1 1 2 1 2 2 2 2 2 2 2 1 2 2 2 S S S S P:x S S P:x S D:xy P:x D:xy P:x P:x P:z P:x P:z S S P:x S P:x S 0.253 0.253 0.253 -6.493 -0.622 -6.493 -6.493 -0.622 -6.493 2.648 9.585 2.648 -1.119 -1.119 -0.622 9.585 -0.622 -2.317 -2.317 -9.089 2.471 -0.622 2.471 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.33 0.00 0.00 0.00 3 4 6 21 5 19 20 3 18 4 17 6 2 1 6 15 4 5 3 17 20 6 18 K K K H K H H K H K O K Tc Tc K O K K K O H K H 1.438 0.00 130 A 16.43 14.71 14.26 9.99 9.16 6.47 6.23 5.94 4.41 4.03 3.46 -2.73 -2.64 1.94 1.89 -1.57 -1.57 -1.56 -1.26 1 1 2 1 1 2 2 2 1 1 2 2 2 1 1 2 2 2 2 S S P:z S S P:y P:y P:y D:xz D:xy P:z P:x P:x P:x P:x P:y P:y P:y P:y -6.493 -6.493 -0.622 -6.493 -6.493 -0.622 -0.622 -0.622 2.648 2.648 -0.622 9.585 9.585 -9.089 -9.089 -1.119 -1.119 9.585 9.585 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 19 21 3 18 20 6 4 5 3 5 5 15 17 15 17 1 2 15 17 H H K H H K K K K K K O O O O Tc Tc O O