AMS 2021.101 r94406 2021-05-14 2025-09-03T17:37:52.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 717.538258 AuxInfo=1/1/N:5;15;3;7;8;9;10;11;14;16;2;4;12;17;6;1;13/rA:17nTcK4ClK4ClOClClClClClK4TcClClClK4/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;/rC:7.0126,0,1.8452;3.4461,0,0;5.2964,1.7161,1.9382;7.0126,-3.559,0;7.0127,0,4.2443;7.0126,0,0;8.7288,1.7161,1.9382;8.7288,-1.7161,-1.9382;5.2964,-1.7161,1.9382;8.7288,1.7161,-1.9382;8.7288,-1.7161,1.9382;10.5792,0,0;7.0126,0,-1.8452;5.2964,1.7161,-1.9382;7.0127,0,-4.2443;5.2964,-1.7161,-1.9382;7.0126,3.559,0;/R:/0/N:5,15,3,7,9,11,14,10,16,8,17,2,12,4,6,1,13/E:(1,2)(3,4,5,6,7,8,9,10)(11,12,13,14)(16,17)/CRV:11.4,12.4,13.4,14.4,16.6,17.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1304.39911961 3691.42405987 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 0 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 1.589311 0.758812 -0.460092 0.757435 -0.546372 -1.437656 -0.460083 -0.460086 -0.460096 -0.460090 -0.460086 0.758808 1.589337 -0.460096 -0.546382 -0.460099 0.757434 1.250117 0.757174 -0.420150 0.755897 -0.596045 -0.973121 -0.420136 -0.420139 -0.420154 -0.420143 -0.420141 0.757170 1.250140 -0.420153 -0.596054 -0.420156 0.755895 1.328368 0.841331 -0.470921 0.840390 -0.616331 -1.020187 -0.470901 -0.470906 -0.470927 -0.470909 -0.470909 0.841318 1.328393 -0.470926 -0.616342 -0.470928 0.840387 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 0.795633 0.006268 0.054498 0.006270 -0.016196 -0.024587 0.054501 0.054544 0.054497 0.054543 0.054501 0.006269 0.799718 0.054541 -0.015810 0.054540 0.006270 0.694920 0.009282 0.067665 0.009300 0.003967 0.019125 0.067668 0.067780 0.067664 0.067779 0.067667 0.009283 0.698549 0.067777 0.004500 0.067776 0.009300 0.699259 0.008543 0.073113 0.008558 -0.012437 0.002659 0.073116 0.073220 0.073112 0.073219 0.073116 0.008544 0.702867 0.073217 -0.011879 0.073216 0.008558 -59.983657 60.342403 -3.541605 -65.880673 -2.220260 0.000000 -71.283787 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 0.85595222 0.94879577 -0.48789629 0.94834880 -0.44683754 -0.70936919 -0.48788543 -0.48789178 -0.48790078 -0.48789627 -0.48789007 0.94878972 0.85599110 -0.48790248 -0.44684769 -0.48790712 0.94834702 0.87051078 0.00447150 0.04347081 0.00445447 -0.02126706 -0.06900867 0.04347422 0.04348767 0.04346994 0.04348656 0.04347350 0.00447213 0.87501835 0.04348425 -0.02093598 0.04348303 0.00445452 0.00000653 0.00001716 0.00003348 0.000038 67.38265850 0.00029787 0.00066585 66.77668041 0.00025584 -134.15933890 2.00000000 2.00712733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -2.61962963 -71.283787 0 GEOMETRY CONVERGED 0.00000000215186 0.00005675404913 0.00001926465932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc K Cl K Cl O Cl Cl Cl Cl Cl K Tc Cl Cl Cl K 0.8560 0.9488 -0.4879 0.9483 -0.4468 -0.7094 -0.4879 -0.4879 -0.4879 -0.4879 -0.4879 0.9488 0.8560 -0.4879 -0.4468 -0.4879 0.9483 0.8705 0.0045 0.0435 0.0045 -0.0213 -0.0690 0.0435 0.0435 0.0435 0.0435 0.0435 0.0045 0.8750 0.0435 -0.0209 0.0435 0.0045 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 1.1228 1.1099 1.0007 0.9979 1.9970 1.9979 1.0006 0.9978 1.9913 1.9912 0.9733 0.9749 1.9970 1.9979 1.9970 1.9979 1.9970 1.9979 1.9970 1.9979 1.9970 1.9979 1.0007 0.9979 1.1228 1.1099 1.9970 1.9979 1.9913 1.9912 1.9970 1.9979 1.0006 0.9978 3.2538 3.2325 2.9980 2.9969 5.7532 5.7118 2.9980 2.9969 5.7087 5.7298 2.3176 2.3834 5.7532 5.7118 5.7532 5.7118 5.7532 5.7118 5.7532 5.7118 5.7532 5.7118 2.9980 2.9969 3.2539 3.2324 5.7532 5.7118 5.7088 5.7297 5.7532 5.7118 2.9980 2.9969 3.1307 2.2944 0.0292 0.0285 0.0155 0.0124 0.0295 0.0288 0.0128 0.0130 0.0294 0.0309 0.0155 0.0124 0.0155 0.0124 0.0155 0.0124 0.0155 0.0124 0.0155 0.0124 0.0292 0.0285 3.1328 2.2922 0.0155 0.0124 0.0128 0.0130 0.0155 0.0124 0.0295 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -24.467 1.00 53 A 94.66 2.21 2.21 1 1 1 S D:z2 D:z2 -24.020 -6.613 -6.613 2.00 1.00 1.00 17 2 1 O Tc Tc -20.039 1.00 54 A 11.41 11.41 11.41 11.41 11.39 11.39 11.39 11.39 1.44 1.44 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -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 2.00 2.00 12 16 10 14 13 11 9 7 15 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.007 1.00 55 A 11.27 11.27 11.27 11.27 11.25 11.25 11.25 11.25 2.07 2.07 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -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 2.00 2.00 13 11 9 7 12 16 10 14 8 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -19.704 1.00 56 A 11.80 11.80 11.79 11.79 11.72 11.71 11.71 11.70 1.67 1.67 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -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 2.00 2.00 1.00 1.00 10 13 16 11 12 9 14 7 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.700 1.00 57 A 12.97 12.96 12.89 12.88 10.93 10.92 10.85 10.84 1.13 1.13 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:x P:x -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 9 16 11 14 7 13 10 3 5 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.700 1.00 58 A 12.94 12.93 12.92 12.92 10.90 10.89 10.88 10.88 1.14 1.14 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:y P:y -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 7 14 10 13 16 11 12 9 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.623 1.00 59 A 12.44 12.43 12.43 12.42 11.80 11.80 11.79 11.79 1.32 1.32 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 16 9 12 7 14 10 13 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.623 1.00 60 A 12.45 12.44 12.42 12.42 11.81 11.80 11.79 11.78 1.31 1.31 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 10 13 7 14 11 16 9 12 3 5 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.606 1.00 61 A 12.21 12.20 12.20 12.19 12.19 12.18 12.18 12.17 1.70 1.70 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -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 2.00 2.00 1.00 1.00 9 7 12 14 13 10 11 16 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.115 1.00 62 A 46.39 45.96 1.28 1.27 2 2 1 1 S S D:z2 D:z2 -20.730 -20.730 -6.613 -6.613 2.00 2.00 1.00 1.00 15 8 2 1 Cl Cl Tc Tc -19.089 1.00 63 A 47.45 47.02 2 2 S S -20.730 -20.730 2.00 2.00 8 15 Cl Cl -18.291 1.00 64 A 28.02 27.86 21.98 21.95 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.284 1.00 65 A 30.29 30.16 19.51 19.49 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 4 6 K K K K -18.284 1.00 66 A 25.44 25.34 24.41 24.39 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 6 4 K K K K -18.283 1.00 67 A 27.49 27.45 22.28 22.27 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.275 1.00 68 A 28.87 28.79 21.03 21.02 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 6 4 K K K K -18.241 1.00 69 A 48.52 48.52 1 1 P:z P:z -18.767 -18.767 2.00 2.00 3 5 K K -18.234 1.00 70 A 27.08 27.06 21.12 21.09 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 3 5 K K K K -18.233 1.00 71 A 48.51 48.50 1 1 P:z P:z -18.767 -18.767 2.00 2.00 4 6 K K -18.225 1.00 72 A 28.04 27.93 20.39 19.99 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 3 5 K K K K -18.224 1.00 73 A 24.24 24.22 23.85 23.42 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -18.222 1.00 74 A 29.57 29.45 18.45 18.39 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -18.210 1.00 75 A 26.69 26.67 21.52 21.48 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -12.356 1.00 76 A 63.75 13.09 13.08 2.30 2.30 1.99 1.99 1 1 1 2 2 2 2 P:z D:z2 D:z2 D:z2 D:z2 P:z P:z -9.089 -6.613 -6.613 3.846 3.846 -8.622 -8.622 1.33 1.00 1.00 0.00 0.00 1.67 1.67 17 2 1 1 2 15 8 O Tc Tc Tc Tc Cl Cl -10.698 1.00 77 A 58.36 14.15 14.13 1.18 1.18 1.18 1.18 1.17 1.17 1.17 1.17 1 1 1 2 2 2 2 2 2 2 2 P:y D:yz D:yz P:z P:z P:z P:z P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 2 1 16 12 9 11 10 14 13 7 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -10.697 1.00 78 A 58.35 14.15 14.14 1.19 1.19 1.19 1.19 1.17 1.17 1.17 1.17 1 1 1 2 2 2 2 2 2 2 2 P:x D:xz D:xz P:z P:z P:z P:z P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 2 1 14 10 13 7 16 12 9 11 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.868 1.00 79 A 6.45 6.43 4.57 4.57 4.57 4.57 4.56 4.56 4.56 4.56 4.55 4.55 4.55 4.55 4.55 4.55 4.55 4.55 4.02 4.01 1.09 1.09 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:x P:x 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:y S S S S -6.613 -6.613 -8.622 -8.622 -8.622 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Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Tc Tc Cl Cl -9.710 1.00 81 A 19.33 18.89 3.67 3.67 3.67 3.67 3.67 3.67 3.67 3.67 3.59 3.59 3.59 3.59 3.59 3.59 3.59 3.59 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:x 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: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 10 14 16 12 14 10 16 12 11 9 13 7 11 9 7 13 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.669 1.00 82 A 19.37 18.94 3.65 3.65 3.65 3.65 3.65 3.65 3.65 3.65 3.57 3.57 3.57 3.57 3.57 3.57 3.57 3.57 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:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:y P:y 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 1 2 13 7 9 11 13 7 11 9 10 14 12 10 14 16 12 16 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.327 1.00 83 A 17.45 17.33 3.98 3.98 3.97 3.97 3.97 3.97 3.97 3.97 3.95 3.95 3.95 3.95 3.94 3.94 3.94 3.94 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:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x 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 2 1 10 12 16 14 12 16 10 14 13 9 11 7 13 11 9 7 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.234 1.00 84 A 17.86 17.75 3.87 3.87 3.87 3.87 3.86 3.86 3.86 3.86 3.84 3.84 3.84 3.84 3.83 3.83 3.83 3.83 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:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x 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 13 9 11 7 11 13 7 9 12 10 16 14 16 12 14 10 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.811 1.00 85 A 27.83 27.82 5.27 5.26 2.93 2.93 2.93 2.93 2.93 2.93 2.93 2.93 2.57 2.57 2 2 1 1 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 15 8 2 1 12 10 14 16 13 9 11 7 2 1 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.738 1.00 86 A 8.81 8.77 8.54 8.32 5.41 5.41 5.24 5.24 4.97 4.97 4.82 4.82 2.50 2.30 2.07 2.07 1.98 1.98 1.85 1.85 1.78 1.78 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz P:x D:xz P:x P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -8.622 -8.622 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1.95 1.66 1.19 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y D:yz D:yz P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.00 1.00 1.33 11 9 7 13 16 12 14 10 8 15 1 2 1 2 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc O -8.731 1.00 89 A 8.30 8.30 8.16 8.16 7.87 7.87 7.73 7.72 5.36 4.92 3.80 3.60 1.93 1.67 1.20 2 2 2 2 2 2 2 2 2 2 2 2 1 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 D:xz D:xz P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.00 1.00 1.33 7 13 11 9 14 10 16 12 8 15 1 2 1 2 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc O -8.269 1.00 90 A 25.72 25.70 7.58 3.90 3.90 3.90 3.89 3.89 3.89 3.88 3.88 1.96 1.96 1.32 1.32 2 2 1 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 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3.52 3.52 3.51 3.51 2.81 2.81 1.02 1.02 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz 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:x P:x 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 -8.622 -8.622 -1.119 -1.119 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 1.67 1.67 0.00 0.00 2 1 14 10 7 13 16 12 11 9 7 14 13 10 11 16 9 12 8 15 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.735 1.00 93 A 10.73 10.73 8.98 8.98 8.98 8.98 8.98 8.98 8.97 8.97 2.16 2.16 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 15 8 16 11 12 10 14 9 13 7 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.658 1.00 94 A 12.70 4.48 4.48 4.47 4.47 4.22 4.22 4.21 4.21 4.19 4.19 3.00 3.00 3.00 3.00 2.85 2.85 2.85 2.85 2.51 2.51 2.50 2.50 2.35 2.35 2.35 2.35 -1.14 1 2 2 2 2 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:z P:z P:z P:z P:y P:y 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:y P:y -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 -8.622 -8.622 -8.622 9.585 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 1.67 1.67 1.67 0.00 17 12 9 11 16 13 10 14 7 8 15 7 13 14 10 16 12 11 9 13 7 10 14 9 12 11 16 17 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O -7.658 1.00 95 A 12.69 4.47 4.47 4.46 4.46 4.22 4.22 4.20 4.20 4.18 4.18 3.00 3.00 3.00 3.00 2.85 2.85 2.85 2.85 2.51 2.51 2.51 2.51 2.36 2.36 2.36 2.36 -1.14 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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:z P:x P:x 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 P:x 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 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 9.585 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 1.67 1.67 1.67 0.00 17 10 13 7 14 11 16 12 9 8 15 12 9 16 11 7 14 13 10 11 16 9 12 13 7 10 14 17 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O -7.649 1.00 96 A 12.26 12.25 12.24 12.24 12.24 12.23 12.23 12.23 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 14 7 12 9 16 11 10 13 Cl Cl Cl Cl Cl Cl Cl Cl -7.483 1.00 97 A 9.03 9.03 9.03 9.03 9.02 9.02 9.02 9.02 5.31 2.55 2.55 2.55 2.55 2.54 2.54 2.54 2.54 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: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 -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 13 7 11 9 14 10 16 12 17 9 16 12 11 14 13 7 10 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -7.482 1.00 98 A 9.04 9.04 9.04 9.04 9.03 9.03 9.03 9.03 5.29 2.55 2.55 2.54 2.54 2.53 2.53 2.53 2.53 2 2 2 2 2 2 2 2 1 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:y 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 -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 11 9 7 13 16 12 14 10 17 10 7 14 13 9 16 12 11 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -7.451 1.00 99 A 11.62 11.62 11.62 11.61 11.60 11.59 11.59 11.59 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x -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 16 12 11 9 14 10 13 7 Cl Cl Cl Cl Cl Cl Cl Cl -7.450 1.00 100 A 11.62 11.62 11.62 11.62 11.60 11.59 11.59 11.59 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y -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 14 10 7 13 16 12 11 9 Cl Cl Cl Cl Cl Cl Cl Cl -7.155 1.00 101 A 12.57 12.57 12.56 12.56 12.56 12.56 12.56 12.56 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 9 16 7 12 13 14 10 Cl Cl Cl Cl Cl Cl Cl Cl -7.100 1.00 102 A 6.28 6.28 6.28 6.28 6.27 6.27 6.27 6.26 6.24 6.24 6.24 6.24 6.23 6.23 6.23 6.23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x 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: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 9 7 13 11 9 13 7 11 10 12 14 16 12 10 16 14 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.094 1.00 103 A 6.29 6.29 6.29 6.29 6.29 6.29 6.29 6.29 6.26 6.26 6.26 6.26 6.26 6.25 6.25 6.25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x 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 -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 16 14 10 14 12 16 9 13 7 11 9 7 11 13 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.069 1.00 104 A 13.99 13.99 8.13 8.13 8.13 8.12 8.12 8.12 8.12 8.12 5.76 -1.61 2 2 2 2 2 2 2 2 2 2 1 2 P:z P:z P:z P:z 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 -8.622 -8.622 -9.089 9.585 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 8 15 7 14 13 10 11 9 16 12 17 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O -6.738 1.00 105 A 34.57 34.54 3.42 3.42 3.41 3.41 2.51 2.51 2.50 2.50 2 2 2 2 2 2 2 2 2 2 P:y P:y 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 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 15 8 12 16 9 11 10 14 13 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.738 1.00 106 A 34.57 34.54 3.41 3.41 3.41 3.41 2.51 2.51 2.50 2.50 2 2 2 2 2 2 2 2 2 2 P:x P:x 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 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 15 8 10 14 13 7 12 16 9 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.542 1.00 107 A 32.30 32.26 4.46 4.45 4.45 4.45 3.64 3.64 3.64 3.64 2 2 2 2 2 2 2 2 2 2 P:x P:x 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 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 15 9 11 12 16 13 7 10 14 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.542 1.00 108 A 32.30 32.26 4.46 4.45 4.45 4.45 3.64 3.64 3.64 3.64 2 2 2 2 2 2 2 2 2 2 P:y P:y 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 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 15 13 7 10 14 9 11 12 16 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.927 1.00 109 A 32.35 31.65 2.16 2.16 2.16 2.16 2.15 2.15 2.15 2.15 2.11 2.11 2.11 2.11 2.11 2.11 2.11 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:x P:x 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: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 10 14 12 16 12 14 10 16 9 7 13 11 9 7 13 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.859 1.00 110 A 32.09 31.38 2.22 2.22 2.22 2.22 2.22 2.22 2.22 2.22 2.18 2.18 2.18 2.18 2.18 2.18 2.18 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:x P:x 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: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 9 13 7 11 9 13 7 11 10 12 14 16 10 12 14 16 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.538 1.00 111 A 32.32 32.25 5.66 5.64 2.96 2.96 2.96 2.96 2.74 2.74 2.74 2.74 1 1 2 2 2 2 2 2 2 2 2 2 D:yz D:yz P:y P:y 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 -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 15 8 12 16 9 11 10 14 13 7 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.538 1.00 112 A 32.33 32.25 5.66 5.64 2.96 2.96 2.96 2.96 2.74 2.74 2.73 2.73 1 1 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:x P:x 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 -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 15 8 10 14 13 7 12 16 9 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.290 0.00 113 A 33.48 33.38 23.04 3.88 3.87 -1.62 -1.13 -1.13 1 1 1 2 2 2 2 2 D:yz D:yz P:y P:y P:y P:y D:yz D:yz -6.613 -6.613 -9.089 -8.622 -8.622 9.585 3.846 3.846 1.00 1.00 1.33 1.67 1.67 0.00 0.00 0.00 1 2 17 8 15 17 1 2 Tc Tc O Cl Cl O Tc Tc -4.290 0.00 114 A 33.48 33.38 23.04 3.88 3.87 -1.62 -1.13 -1.13 1 1 1 2 2 2 2 2 D:xz D:xz P:x P:x P:x P:x D:xz D:xz -6.613 -6.613 -9.089 -8.622 -8.622 9.585 3.846 3.846 1.00 1.00 1.33 1.67 1.67 0.00 0.00 0.00 1 2 17 8 15 17 1 2 Tc Tc O Cl Cl O Tc Tc -3.252 0.00 115 A 27.66 26.95 2.61 2.61 2.61 2.61 2.61 2.61 2.61 2.61 2.54 2.54 2.54 2.54 2.54 2.54 2.54 2.54 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:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x 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 2 1 12 10 16 14 12 14 10 16 9 13 11 7 9 7 13 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.192 0.00 116 A 28.48 27.75 2.77 2.77 2.77 2.77 2.77 2.77 2.77 2.77 2.70 2.70 2.70 2.70 2.70 2.70 2.70 2.70 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:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x 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 9 13 7 11 13 9 7 11 12 10 16 14 12 10 16 14 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.894 0.00 117 A 29.06 29.04 8.12 8.12 2.58 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z S P:y P:y 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 -6.613 -6.613 -8.622 -8.622 -24.020 -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 2.00 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 15 8 17 10 16 14 16 13 11 7 14 11 12 10 12 9 7 13 9 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -1.424 0.00 118 A 25.26 25.24 15.32 3.55 3.55 3.52 3.52 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1 1 1 2 2 2 2 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: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 P:x -6.613 -6.613 -9.089 -5.052 -5.052 -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 1.00 1.00 1.33 2.00 2.00 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 1.67 1.67 1 2 17 2 1 8 15 7 9 13 9 10 16 14 16 13 11 7 11 14 12 10 12 Tc Tc O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -0.930 0.00 119 A 17.33 17.32 17.17 17.17 7.69 7.69 3.24 3.24 3.08 3.08 3.03 3.03 2 2 2 2 3 3 2 2 3 3 3 3 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 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 3 5 4 6 2 1 2 1 4 6 3 5 K K K K Tc Tc Tc Tc K K K K -0.482 0.00 120 A 48.06 48.04 1.42 1.42 1.10 1.10 2 2 2 2 3 3 S S P:x P:x S S -2.317 -2.317 -0.622 -0.622 0.253 0.253 1.00 1.00 0.00 0.00 0.00 0.00 3 5 4 6 5 3 K K K K K K -0.481 0.00 121 A 47.90 47.89 1.43 1.43 1.14 1.13 2 2 2 2 3 3 S S P:y P:y S S -2.317 -2.317 -0.622 -0.622 0.253 0.253 1.00 1.00 0.00 0.00 0.00 0.00 4 6 3 5 6 4 K K K K K K -0.117 0.00 122 A 28.75 28.74 28.68 28.68 -3.96 -3.96 -3.93 -3.93 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 5 3 4 6 3 5 4 6 K K K K K K K K 0.224 0.00 123 A 29.52 29.42 16.29 16.27 8.14 8.14 8.12 8.12 -4.26 -4.26 -2.29 -2.29 -1.65 -1.63 -1.34 -1.34 -1.34 -1.34 -1.34 -1.34 -1.34 -1.34 -1.17 3 3 2 2 2 2 2 2 3 3 2 2 2 2 3 3 3 3 3 3 3 3 2 S S S S P:z P:z P:z P:z S S P:z P:z D:z2 D:z2 S S S S S S S S P:z 0.762 0.762 -5.052 -5.052 -0.622 -0.622 -0.622 -0.622 5.298 5.298 -1.119 -1.119 3.846 3.846 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 9.585 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 1 2 3 5 4 6 8 15 1 2 2 1 7 11 13 9 16 14 12 10 17 Tc Tc Tc Tc K K K K Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl O 0.696 0.00 124 A 26.09 26.09 26.04 26.04 2 2 2 2 P:y P:y P:x P:x -0.622 -0.622 -0.622 -0.622 0.00 0.00 0.00 0.00 3 5 4 6 K K K K 0.761 0.00 125 A 21.59 21.59 13.56 13.56 7.17 7.17 7.09 7.09 7.03 7.02 6.95 6.95 -4.53 -4.53 -4.50 -4.49 -3.19 -3.19 3 3 2 2 2 2 2 2 3 3 3 3 2 2 2 2 3 3 S S S S S S S S S S S S P:y P:y P:x P:x S S 0.762 0.762 -5.052 -5.052 -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 5.298 5.298 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 1 2 1 2 4 6 5 3 3 5 4 6 4 6 3 5 15 8 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl 0.893 0.00 126 A 49.04 49.04 2.90 2.90 2 2 1 1 P:z P:z D:xz D:xz -0.622 -0.622 2.648 2.648 0.00 0.00 0.00 0.00 5 3 5 3 K K K K 0.894 0.00 127 A 49.06 49.06 2.91 2.91 2 2 1 1 P:z P:z D:yz D:yz -0.622 -0.622 2.648 2.648 0.00 0.00 0.00 0.00 4 6 4 6 K K K K 0.967 0.00 128 A 22.51 22.51 17.92 17.91 5.14 5.14 2.22 2.21 1.55 1.55 2 2 3 3 2 2 2 2 1 1 P:x P:x S S P:x P:x S S D:xy D:xy -0.622 -0.622 0.253 0.253 -0.622 -0.622 -2.317 -2.317 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 6 4 3 5 3 5 3 5 6 4 K K K K K K K K K K 0.968 0.00 129 A 22.74 22.74 17.59 17.58 5.23 5.23 2.22 2.21 1.56 1.56 2 2 3 3 2 2 2 2 1 1 P:y P:y S S P:y P:y S S D:xy D:xy -0.622 -0.622 0.253 0.253 -0.622 -0.622 -2.317 -2.317 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 5 3 4 6 6 4 4 6 5 3 K K K K K K K K K K 1.009 0.00 130 A 22.28 22.28 16.51 16.51 14.05 14.04 13.90 13.90 -4.19 -4.18 -4.17 -4.16 -3.00 -3.00 -2.99 -2.99 -1.19 -1.19 -1.19 -1.19 -1.19 -1.19 -1.19 -1.19 1.18 1.18 3 3 2 2 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 S S S S S S S S P:x P:x P:y P:y S S S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 -2.317 -2.317 -2.317 -2.317 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 11.077 11.077 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 2 1 3 5 4 6 5 3 6 4 6 4 3 5 7 16 11 14 9 13 10 12 2 1 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc 1.127 0.00 131 A 22.23 22.22 22.16 22.16 4.01 4.01 4.01 4.01 2 2 2 2 1 1 1 1 P:z P:z P:z P:z D:xz D:xz D:yz D:yz -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 6 4 3 5 4 6 K K K K K K K K -24.531 1.00 53 A 94.93 2.10 2.10 1 1 1 S D:z2 D:z2 -24.020 -6.613 -6.613 2.00 1.00 1.00 17 1 2 O Tc Tc -19.998 1.00 54 A 11.36 11.36 11.36 11.36 11.36 11.36 11.36 11.36 1.65 1.65 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -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 2.00 2.00 13 12 11 16 9 10 7 14 8 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -19.967 1.00 55 A 11.20 11.20 11.20 11.20 11.20 11.20 11.20 11.20 2.37 2.37 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -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 2.00 2.00 12 16 13 11 10 14 9 7 8 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -19.668 1.00 56 A 11.79 11.79 11.79 11.79 11.69 11.69 11.69 11.69 1.62 1.62 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -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 2.00 2.00 1.00 1.00 11 13 16 10 14 7 12 9 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.665 1.00 57 A 13.00 12.99 12.89 12.89 10.89 10.89 10.79 10.79 1.19 1.19 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:x P:x -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 9 16 11 14 7 13 10 3 5 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.665 1.00 58 A 12.94 12.94 12.94 12.94 10.84 10.84 10.84 10.83 1.19 1.19 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:y P:y -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 7 14 10 13 16 12 9 11 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.587 1.00 59 A 12.43 12.43 12.42 12.42 11.78 11.78 11.77 11.77 1.38 1.38 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 16 9 12 7 14 10 13 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.586 1.00 60 A 12.44 12.44 12.42 12.42 11.79 11.79 11.77 11.76 1.36 1.36 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 10 13 7 14 11 16 9 12 3 5 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.569 1.00 61 A 12.21 12.21 12.20 12.20 12.19 12.19 12.18 12.18 1.65 1.64 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -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 2.00 2.00 1.00 1.00 9 12 7 14 10 13 16 11 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.127 1.00 62 A 46.22 45.66 1.23 1.22 2 2 1 1 S S D:z2 D:z2 -20.730 -20.730 -6.613 -6.613 2.00 2.00 1.00 1.00 8 15 1 2 Cl Cl Tc Tc -19.103 1.00 63 A 47.35 46.79 2 2 S S -20.730 -20.730 2.00 2.00 15 8 Cl Cl -18.290 1.00 64 A 27.97 27.81 22.03 22.00 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.283 1.00 65 A 30.01 29.87 19.80 19.78 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 4 6 K K K K -18.283 1.00 66 A 25.64 25.53 24.22 24.20 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 6 4 K K K K -18.281 1.00 67 A 27.47 27.43 22.30 22.30 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.274 1.00 68 A 28.80 28.72 21.10 21.09 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 6 4 K K K K -18.238 1.00 69 A 48.47 48.46 1 1 P:z P:z -18.767 -18.767 2.00 2.00 3 5 K K -18.231 1.00 70 A 27.00 26.97 21.14 21.10 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 3 5 K K K K -18.230 1.00 71 A 48.45 48.44 1 1 P:z P:z -18.767 -18.767 2.00 2.00 4 6 K K -18.223 1.00 72 A 27.92 27.83 20.40 20.06 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 3 5 K K K K -18.221 1.00 73 A 24.38 24.35 23.59 23.22 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -18.220 1.00 74 A 29.24 29.13 18.68 18.62 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -18.207 1.00 75 A 26.63 26.61 21.51 21.47 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -12.280 1.00 76 A 66.22 11.96 11.96 2.28 2.27 2.01 2.01 1 1 1 2 2 2 2 P:z D:z2 D:z2 D:z2 D:z2 P:z P:z -9.089 -6.613 -6.613 3.846 3.846 -8.622 -8.622 1.33 1.00 1.00 0.00 0.00 1.67 1.67 17 1 2 1 2 8 15 O Tc Tc Tc Tc Cl Cl -10.660 1.00 77 A 61.57 12.66 12.65 1.16 1.16 1.16 1.16 1.14 1.14 1.14 1.14 1 1 1 2 2 2 2 2 2 2 2 P:y D:yz D:yz P:z P:z P:z P:z P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 1 2 9 11 16 12 7 13 10 14 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -10.659 1.00 78 A 61.55 12.66 12.65 1.16 1.16 1.16 1.16 1.14 1.14 1.14 1.14 1 1 1 2 2 2 2 2 2 2 2 P:x D:xz D:xz P:z P:z P:z P:z P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 1 2 13 7 14 10 9 11 16 12 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.729 1.00 79 A 5.16 5.15 4.77 4.77 4.77 4.77 4.77 4.77 4.77 4.77 4.76 4.76 4.76 4.76 4.76 4.76 4.76 4.76 3.62 3.61 1.10 1.10 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:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:y P:x P:y P:y P:y S S S S -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 -5.052 -5.052 0.762 0.762 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 2.00 2.00 0.00 0.00 1 2 9 13 11 7 9 7 13 11 12 10 16 12 14 14 16 10 1 2 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -9.628 1.00 80 A 4.81 4.81 4.81 4.81 4.81 4.81 4.80 4.80 4.80 4.80 4.80 4.80 4.80 4.80 4.80 4.80 3.86 3.85 3.50 3.49 1.35 1.35 1.26 1.26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 3 3 2 2 P:x P:x P:x P:x P:y P:y P:x P:x P:x P:y P:x P:y P:y P:y P:y P:y S S D:z2 D:z2 S S 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 -8.622 -8.622 -5.052 -5.052 -6.613 -6.613 0.762 0.762 -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 2.00 2.00 1.00 1.00 0.00 0.00 1.67 1.67 12 16 10 14 12 16 13 7 11 10 9 14 13 7 11 9 2 1 2 1 2 1 15 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Tc Tc Cl Cl -9.596 1.00 81 A 18.15 17.91 3.80 3.80 3.80 3.80 3.80 3.79 3.79 3.79 3.75 3.75 3.75 3.75 3.75 3.75 3.74 3.74 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:x P:x P:x P:y P:y P:y P:y P:x P:x 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 1 2 11 9 13 7 11 9 7 13 10 14 14 10 16 12 16 12 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.554 1.00 82 A 18.22 17.99 3.78 3.78 3.78 3.78 3.78 3.78 3.78 3.78 3.73 3.73 3.73 3.73 3.73 3.73 3.73 3.73 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:x P:y P:x P:y P:x P:y P:y P:x P:x P:x P:x P:y 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 2 1 10 14 10 12 14 16 12 16 13 7 9 11 13 7 11 9 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.958 1.00 83 A 10.90 10.87 4.70 4.70 4.70 4.70 4.70 4.70 4.70 4.70 4.69 4.69 4.69 4.69 4.68 4.68 4.68 4.68 1.24 1.23 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:y P:y P:y P:x P:x P:x P:x 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 13 9 11 7 11 7 13 9 12 10 16 14 16 14 12 10 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.852 1.00 84 A 11.12 11.10 4.61 4.61 4.61 4.61 4.60 4.60 4.60 4.60 4.60 4.60 4.60 4.60 4.59 4.59 4.59 4.59 1.16 1.16 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:y P:y P:y P:x P:x P:x P:x 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 12 10 16 14 16 14 12 10 13 9 11 7 11 7 13 9 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.777 1.00 85 A 27.85 27.84 5.19 5.19 3.07 3.07 3.07 3.07 3.07 3.07 3.07 3.07 2.59 2.58 2 2 1 1 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 8 15 1 2 13 9 11 12 10 7 16 14 1 2 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.686 1.00 86 A 7.92 7.92 7.83 7.83 7.75 7.75 7.66 7.66 5.56 5.46 3.38 3.34 1.79 1.74 1.03 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y D:yz D:yz P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.00 1.00 1.33 9 11 16 12 7 13 14 10 8 15 1 2 1 2 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc O -8.686 1.00 87 A 7.93 7.93 7.83 7.83 7.75 7.75 7.66 7.66 5.56 5.46 3.38 3.33 1.79 1.73 1.03 2 2 2 2 2 2 2 2 2 2 2 2 1 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 D:xz D:xz P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.00 1.00 1.33 7 13 14 10 11 9 16 12 8 15 1 2 1 2 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc O -8.665 1.00 88 A 8.56 8.46 6.57 6.52 5.87 5.87 5.77 5.77 5.68 5.67 5.58 5.58 2.48 2.44 1.79 1.79 1.77 1.77 1.61 1.61 1.59 1.59 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x D:xz D:xz P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -6.613 -6.613 -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 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.00 1.00 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 1.67 1.67 1.67 1.67 15 8 2 1 16 12 11 9 14 10 7 13 2 1 12 16 9 11 10 14 13 7 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.664 1.00 89 A 8.56 8.46 6.57 6.52 5.87 5.87 5.77 5.77 5.68 5.68 5.58 5.58 2.48 2.44 1.79 1.79 1.77 1.77 1.60 1.60 1.59 1.59 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y D:yz D:yz P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -6.613 -6.613 -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 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.00 1.00 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 1.67 1.67 1.67 1.67 15 8 2 1 14 10 7 13 16 12 11 9 2 1 10 14 7 13 16 12 9 11 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.265 1.00 90 A 26.26 26.25 7.33 3.78 3.78 3.78 3.78 3.78 3.78 3.78 3.78 1.82 1.82 1.39 1.39 2 2 1 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.00 1.00 15 8 17 16 10 12 14 13 11 7 9 2 1 2 1 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -8.187 1.00 91 A 7.82 7.82 4.64 4.64 4.64 4.64 4.61 4.61 4.60 4.60 4.24 4.24 4.23 4.23 4.09 4.09 4.09 4.09 3.89 3.89 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:yz D:yz 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: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 -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 1.67 1.67 1 2 9 11 12 16 7 13 14 10 12 16 9 11 14 10 7 13 15 8 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.187 1.00 92 A 7.81 7.81 4.65 4.65 4.64 4.64 4.61 4.61 4.61 4.61 4.24 4.23 4.23 4.23 4.09 4.09 4.09 4.09 3.89 3.89 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz 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: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 -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 1.67 1.67 1 2 13 7 10 14 9 11 12 16 14 10 7 13 16 12 11 9 15 8 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.715 1.00 93 A 11.36 11.36 8.85 8.84 8.84 8.84 8.84 8.84 8.84 8.84 2.09 2.09 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 15 8 11 16 9 12 13 7 10 14 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.637 1.00 94 A 15.20 5.83 5.82 5.77 5.77 5.24 5.24 5.19 5.19 4.83 4.83 3.06 3.05 3.05 3.05 2.90 2.90 2.90 2.90 -1.36 1.00 1.00 1 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:z P:z P:z P:z P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x P:y D:yz D:yz -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 9.585 3.846 3.846 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 0.00 0.00 0.00 17 12 9 11 16 13 10 14 7 8 15 7 14 13 10 16 11 12 9 17 1 2 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc -7.637 1.00 95 A 15.21 5.87 5.87 5.72 5.72 5.28 5.28 5.15 5.15 4.83 4.83 3.06 3.06 3.05 3.05 2.90 2.90 2.90 2.90 -1.36 1.00 1.00 1 2 2 2 2 2 2 2 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:z P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y P:x D:xz D:xz -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 9.585 3.846 3.846 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 0.00 0.00 0.00 17 10 13 14 7 11 16 12 9 15 8 9 12 11 16 7 14 13 10 17 1 2 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc -7.636 1.00 96 A 12.34 12.34 12.28 12.28 12.20 12.20 12.14 12.14 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 7 14 9 12 11 16 13 10 Cl Cl Cl Cl Cl Cl Cl Cl -7.442 1.00 97 A 10.69 10.69 10.68 10.68 10.67 10.67 10.66 10.66 2.34 1.21 1.21 1.21 1.21 1.20 1.20 1.20 1.20 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: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 -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 16 12 11 9 14 10 13 7 17 14 13 7 10 9 16 11 12 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -7.441 1.00 98 A 10.69 10.69 10.68 10.68 10.67 10.67 10.66 10.66 2.34 1.21 1.21 1.21 1.21 1.20 1.20 1.20 1.20 2 2 2 2 2 2 2 2 1 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:y 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 -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 10 7 13 16 12 11 9 17 9 16 12 11 10 7 13 14 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -7.384 1.00 99 A 11.47 11.47 11.46 11.46 11.43 11.43 11.43 11.43 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x -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 9 16 12 13 7 14 10 Cl Cl Cl Cl Cl Cl Cl Cl -7.383 1.00 100 A 11.47 11.47 11.46 11.46 11.44 11.44 11.43 11.42 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y -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 7 13 14 10 11 9 16 12 Cl Cl Cl Cl Cl Cl Cl Cl -7.140 1.00 101 A 12.57 12.57 12.57 12.57 12.57 12.56 12.56 12.56 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 16 11 12 9 14 10 7 13 Cl Cl Cl Cl Cl Cl Cl Cl -7.065 1.00 102 A 13.65 13.65 8.24 8.24 8.24 8.24 8.24 8.24 8.24 8.24 5.41 -1.57 2 2 2 2 2 2 2 2 2 2 1 2 P:z P:z P:z P:z 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 -8.622 -8.622 -9.089 9.585 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 15 8 14 10 7 13 16 11 12 9 17 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O -7.005 1.00 103 A 6.27 6.27 6.27 6.27 6.27 6.27 6.26 6.26 6.25 6.25 6.25 6.25 6.24 6.24 6.24 6.24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x 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: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 14 16 10 12 14 16 9 7 13 11 9 13 7 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.000 1.00 104 A 6.29 6.29 6.29 6.28 6.28 6.28 6.28 6.28 6.27 6.26 6.26 6.26 6.26 6.26 6.26 6.26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x 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 -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 9 13 7 11 9 7 13 11 10 12 14 16 10 12 14 16 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.740 1.00 105 A 34.63 34.59 3.51 3.50 3.50 3.50 2.56 2.56 2.56 2.56 2 2 2 2 2 2 2 2 2 2 P:y P:y 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 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 15 9 11 12 16 13 7 10 14 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.740 1.00 106 A 34.64 34.59 3.50 3.50 3.50 3.50 2.56 2.56 2.56 2.56 2 2 2 2 2 2 2 2 2 2 P:x P:x 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 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 15 13 7 10 14 9 11 12 16 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.546 1.00 107 A 32.20 32.15 4.50 4.50 4.49 4.49 3.67 3.66 3.66 3.66 2 2 2 2 2 2 2 2 2 2 P:x P:x 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 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 15 8 12 16 9 11 10 14 13 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.546 1.00 108 A 32.20 32.15 4.50 4.50 4.49 4.49 3.67 3.66 3.66 3.66 2 2 2 2 2 2 2 2 2 2 P:y P:y 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 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 15 8 10 14 13 7 12 16 9 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.254 1.00 109 A 34.97 34.88 4.75 4.74 2.55 2.55 2.55 2.55 2.40 2.40 2.40 2.40 1 1 2 2 2 2 2 2 2 2 2 2 D:yz D:yz P:y P:y 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 -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 2 8 15 9 11 12 16 7 13 10 14 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.254 1.00 110 A 34.97 34.89 4.75 4.74 2.55 2.55 2.55 2.55 2.40 2.40 2.39 2.39 1 1 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:x P:x 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 -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 2 8 15 13 7 10 14 9 11 12 16 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.843 0.00 111 A 39.08 38.29 -1.58 -1.55 1.41 1.41 1.41 1.41 1.41 1.41 1.41 1.41 1.38 1.38 1.38 1.38 1.38 1.38 1.38 1.38 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 D:x2-y2 D:x2-y2 P:x P:x 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:y -6.613 -6.613 3.846 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 -8.622 1.00 1.00 0.00 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 1.67 1 2 1 2 9 13 7 11 13 9 11 7 10 12 14 16 10 12 16 14 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.770 0.00 112 A 39.23 38.42 1.46 1.46 1.46 1.46 1.46 1.46 1.46 1.46 1.44 1.44 1.44 1.44 1.43 1.43 1.43 1.43 -1.43 -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:x 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: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 10 12 14 16 10 12 14 16 9 13 7 11 9 13 7 11 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -4.020 0.00 113 A 35.20 35.10 20.76 3.45 3.44 -1.63 -1.34 -1.34 1 1 1 2 2 2 2 2 D:yz D:yz P:y P:y P:y P:y D:yz D:yz -6.613 -6.613 -9.089 -8.622 -8.622 9.585 3.846 3.846 1.00 1.00 1.33 1.67 1.67 0.00 0.00 0.00 2 1 17 15 8 17 2 1 Tc Tc O Cl Cl O Tc Tc -4.020 0.00 114 A 35.20 35.09 20.76 3.45 3.44 -1.63 -1.34 -1.34 1 1 1 2 2 2 2 2 D:xz D:xz P:x P:x P:x P:x D:xz D:xz -6.613 -6.613 -9.089 -8.622 -8.622 9.585 3.846 3.846 1.00 1.00 1.33 1.67 1.67 0.00 0.00 0.00 2 1 17 15 8 17 2 1 Tc Tc O Cl Cl O Tc Tc -3.054 0.00 115 A 28.83 28.27 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.41 2.41 2.41 2.41 2.41 2.41 2.41 2.41 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:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x 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 9 13 11 7 9 7 13 11 12 10 16 14 12 14 10 16 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.992 0.00 116 A 29.82 29.25 2.62 2.62 2.62 2.62 2.62 2.62 2.62 2.62 2.58 2.58 2.58 2.58 2.58 2.58 2.58 2.58 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:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x 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 2 1 12 10 16 14 12 10 16 14 9 13 7 11 9 13 7 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.558 0.00 117 A 30.48 30.47 7.48 7.47 2.55 1 1 2 2 1 D:z2 D:z2 P:z P:z S -6.613 -6.613 -8.622 -8.622 -24.020 1.00 1.00 1.67 1.67 2.00 1 2 8 15 17 Tc Tc Cl Cl O -1.090 0.00 118 A 26.31 26.29 14.55 3.68 3.68 3.43 3.43 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1 1 1 2 2 2 2 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: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 P:x -6.613 -6.613 -9.089 -5.052 -5.052 -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 1.00 1.00 1.33 2.00 2.00 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 1.67 1.67 2 1 17 2 1 15 8 10 16 14 16 7 9 13 9 14 12 10 12 13 11 7 11 Tc Tc O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -0.910 0.00 119 A 17.11 17.11 16.90 16.90 8.01 8.01 3.17 3.16 3.08 3.08 3.05 3.05 2 2 2 2 3 3 2 2 3 3 3 3 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 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 3 5 4 6 1 2 1 2 4 6 3 5 K K K K Tc Tc Tc Tc K K K K -0.467 0.00 120 A 47.87 47.86 1.45 1.45 1.13 1.12 2 2 2 2 3 3 S S P:x P:x S S -2.317 -2.317 -0.622 -0.622 0.253 0.253 1.00 1.00 0.00 0.00 0.00 0.00 3 5 4 6 5 3 K K K K K K -0.464 0.00 121 A 47.83 47.82 1.46 1.46 1.16 1.15 2 2 2 2 3 3 S S P:y P:y S S -2.317 -2.317 -0.622 -0.622 0.253 0.253 1.00 1.00 0.00 0.00 0.00 0.00 4 6 3 5 6 4 K K K K K K -0.094 0.00 122 A 28.43 28.43 28.33 28.33 -3.94 -3.94 -3.90 -3.90 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 6 4 5 3 3 5 6 4 K K K K K K K K 0.243 0.00 123 A 30.41 30.30 16.34 16.31 7.59 7.59 7.56 7.56 -4.46 -4.46 -2.31 -2.31 -1.70 -1.68 -1.30 -1.30 -1.30 -1.30 -1.30 -1.30 -1.30 -1.30 -1.16 1.14 1.14 1.06 3 3 2 2 2 2 2 2 3 3 2 2 2 2 3 3 3 3 3 3 3 3 2 1 1 1 S S S S P:z P:z P:z P:z S S P:z P:z D:z2 D:z2 S S S S S S S S P:z D:z2 D:z2 P:z 0.762 0.762 -5.052 -5.052 -0.622 -0.622 -0.622 -0.622 5.298 5.298 -1.119 -1.119 3.846 3.846 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 9.585 -6.613 -6.613 -9.089 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.33 2 1 1 2 3 5 4 6 8 15 2 1 2 1 7 11 13 9 16 14 12 10 17 2 1 17 Tc Tc Tc Tc K K K K Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc O 0.711 0.00 124 A 26.04 26.04 25.99 25.99 2 2 2 2 P:y P:y P:x P:x -0.622 -0.622 -0.622 -0.622 0.00 0.00 0.00 0.00 3 5 4 6 K K K K 0.765 0.00 125 A 21.78 21.78 13.52 13.52 7.25 7.25 7.14 7.14 6.89 6.89 6.84 6.84 -4.62 -4.62 -4.57 -4.57 -3.17 -3.17 3 3 2 2 2 2 2 2 3 3 3 3 2 2 2 2 3 3 S S S S S S S S S S S S P:y P:y P:x P:x S S 0.762 0.762 -5.052 -5.052 -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 5.298 5.298 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 2 1 2 1 4 6 3 5 3 5 4 6 4 6 3 5 8 15 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl 0.920 0.00 126 A 48.94 48.94 2.98 2.98 2 2 1 1 P:z P:z D:xz D:xz -0.622 -0.622 2.648 2.648 0.00 0.00 0.00 0.00 3 5 5 3 K K K K 0.921 0.00 127 A 48.96 48.95 3.00 3.00 2 2 1 1 P:z P:z D:yz D:yz -0.622 -0.622 2.648 2.648 0.00 0.00 0.00 0.00 4 6 4 6 K K K K 0.981 0.00 128 A 21.78 21.78 18.72 18.71 5.25 5.25 2.13 2.13 1.54 1.53 2 2 3 3 2 2 2 2 1 1 P:x P:x S S P:x P:x S S D:xy D:xy -0.622 -0.622 0.253 0.253 -0.622 -0.622 -2.317 -2.317 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 6 4 3 5 5 3 3 5 6 4 K K K K K K K K K K 0.981 0.00 129 A 21.96 21.96 18.45 18.45 5.31 5.31 2.15 2.15 1.54 1.54 2 2 3 3 2 2 2 2 1 1 P:y P:y S S P:y P:y S S D:xy D:xy -0.622 -0.622 0.253 0.253 -0.622 -0.622 -2.317 -2.317 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 5 3 4 6 4 6 4 6 5 3 K K K K K K K K K K 1.017 0.00 130 A 22.24 22.24 16.31 16.31 14.23 14.23 13.94 13.94 -4.27 -4.25 -4.25 -4.23 -3.01 -3.01 -3.01 -3.01 1.22 1.22 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 3 3 2 2 3 3 3 3 2 2 2 2 2 2 2 2 4 4 3 3 3 3 3 3 3 3 S S S S S S S S P:y P:y P:x P:x S S S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 -2.317 -2.317 -2.317 -2.317 11.077 11.077 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 3 5 4 6 6 4 5 3 3 5 4 6 2 1 16 7 14 11 10 9 12 13 Tc Tc Tc Tc K K K K K K K K K K K K Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl