BENCHMARK STUDIES 41 Structure_0_PBEh-3c C 0.384962 1.099656 1.772052 C 2.022479 2.699627 1.899954 C 2.965490 1.729020 2.374543 C 2.595452 0.378981 2.429676 N 2.374946 3.977466 1.700083 C 4.254559 2.158020 2.679431 C 4.640203 3.439495 2.373887 C 3.628560 4.337234 1.897607 C 6.007426 3.857998 2.409607 C 6.334061 5.147573 2.059627 C 5.189243 5.997820 1.802075 N 3.949326 5.628616 1.682818 N 5.396372 7.341172 1.679944 C 7.655202 5.765738 1.943376 C 7.756035 7.172972 1.898280 C 6.561502 8.008948 1.806676 H 4.558317 7.895977 1.547806 H 4.942592 1.471808 3.151112 C 9.010114 7.784691 1.865445 C 8.840002 5.028551 1.840123 C 10.072068 5.649091 1.780583 C 10.165403 7.034772 1.822103 H 11.129436 7.523095 1.792813 H 9.061076 8.864371 1.851159 H 8.816474 3.954689 1.787435 H 10.964366 5.043997 1.696688 S 6.550842 9.660461 1.791233 S 3.838177 -0.796130 2.904803 S 7.125335 2.606429 2.999364 S 7.471403 1.405300 1.311150 S 4.988004 -1.032973 1.169720 S 5.687909 0.781081 0.491626 C 1.285409 0.030879 2.130633 C 0.774652 -1.294633 2.163029 C -0.537889 -1.499023 1.892024 C -1.353278 -0.376350 1.579546 N -0.927927 0.848391 1.513639 N 0.758715 2.362017 1.647059 H 1.431689 -2.118477 2.409947 H -0.974640 -2.487428 1.909817 H -2.405644 -0.537621 1.371500 41 Structure_2a_PBEh-3c C 0.384511 1.093046 1.750396 C 2.018636 2.711112 2.047573 C 2.978477 1.716025 2.509252 C 2.597066 0.363700 2.462075 N 2.373783 4.004381 1.930768 C 4.231693 2.158571 2.886993 C 4.667746 3.431493 2.526630 C 3.642231 4.366113 2.110464 C 6.015216 3.830195 2.466694 C 6.349573 5.183987 2.134803 C 5.231175 6.012378 1.955488 N 3.954468 5.642461 1.909549 N 5.407889 7.364055 1.789589 C 7.642623 5.807439 1.969404 C 7.742818 7.220982 1.819706 C 6.560525 8.041435 1.752092 H 4.552466 7.898281 1.699248 H 4.947892 1.434089 3.241090 C 9.003126 7.833632 1.697664 C 8.855089 5.082860 1.913112 C 10.071556 5.703798 1.775771 C 10.158918 7.098130 1.683653 H 11.119945 7.584820 1.585155 H 9.035196 8.910792 1.601049 H 8.838062 4.008785 1.970852 H 10.969613 5.101156 1.732577 S 6.523788 9.720705 1.600479 S 3.786328 -0.822810 2.909554 S 7.146430 2.576770 2.962755 S 7.470519 1.355979 1.276716 S 5.023751 -1.115973 1.202563 S 5.675379 0.704780 0.471222 C 1.273096 0.017398 2.062543 C 0.765614 -1.281722 1.965776 C -0.557391 -1.481818 1.614505 C -1.350132 -0.366597 1.368538 N -0.896522 0.875767 1.429156 N 0.780350 2.391448 1.733208 H 1.411231 -2.126348 2.176008 H -0.971698 -2.478006 1.537130 H -2.396429 -0.487647 1.105547 41 Structure_2b_PBEh-3c C 0.249780 1.177325 1.729790 C 1.936409 2.704738 1.944037 C 2.835625 1.709483 2.477375 C 2.344626 0.383728 2.785148 N 2.338342 3.972356 1.770056 C 4.161339 2.049128 2.638660 C 4.606050 3.349927 2.365580 C 3.601219 4.294350 1.981236 C 5.963123 3.767114 2.422825 C 6.304209 5.092032 2.134314 C 5.175901 5.943017 1.907632 N 3.925474 5.590077 1.816830 N 5.369441 7.296616 1.776745 C 7.625796 5.720951 2.028055 C 7.722174 7.128071 1.887841 C 6.530677 7.963105 1.801350 H 4.521478 7.840442 1.670128 H 4.847720 1.282839 2.971735 C 8.970639 7.750507 1.785253 C 8.836289 5.010014 2.009201 C 10.058229 5.639607 1.893893 C 10.137844 7.023299 1.791410 H 11.094351 7.520161 1.704313 H 8.999821 8.826840 1.685998 H 8.838295 3.940105 2.087384 H 10.958156 5.038995 1.879940 S 6.519099 9.622524 1.702864 S 3.246199 -0.730897 3.638252 S 7.109342 2.507615 2.894958 S 7.599250 1.769592 0.953609 S 6.091504 -1.231703 0.819325 S 6.016982 0.701487 0.228186 C 1.014777 0.120715 2.305728 C 0.427681 -1.152610 2.379348 C -0.838482 -1.356631 1.897259 C -1.511815 -0.251338 1.355262 N -1.008983 0.954587 1.276172 N 0.682425 2.436436 1.601537 H 0.998717 -1.963517 2.813739 H -1.312952 -2.327228 1.927699 H -2.518814 -0.378014 0.968510 41 Structure_2c_PBEh-3c C 0.429981 1.214505 1.841776 C 2.140723 2.722470 1.965904 C 3.130795 1.679418 2.075814 C 2.695984 0.303120 2.076433 N 2.486562 4.012851 1.930324 C 4.462226 2.070491 2.148522 C 4.817625 3.417105 2.165382 C 3.755219 4.363595 2.014478 C 6.159997 3.891558 2.297418 C 6.407930 5.260343 2.255180 C 5.262230 6.067549 1.960090 N 4.022280 5.676389 1.887761 N 5.438186 7.401869 1.694423 C 7.676366 5.974951 2.444810 C 7.774918 7.329969 2.052813 C 6.600531 8.068222 1.604359 H 4.593599 7.905803 1.450849 H 5.250828 1.332636 2.181963 C 8.991024 8.014269 2.159031 C 8.812207 5.406437 3.039140 C 9.993961 6.106128 3.169965 C 10.102502 7.410945 2.699674 H 11.035104 7.952297 2.779498 H 9.034748 9.042720 1.827147 H 8.774643 4.401994 3.423841 H 10.840526 5.624907 3.641355 S 6.599984 9.635872 1.060667 S 3.962385 -0.836139 2.315569 S 7.401228 2.652999 2.505528 S 8.601985 2.885884 0.774522 S 3.550736 -2.790045 1.980270 S 7.865652 1.681766 -0.678934 C 1.303477 0.074151 1.935204 C 0.692814 -1.203338 1.915416 C -0.663328 -1.316115 1.801064 C -1.423164 -0.137149 1.710958 N -0.915241 1.063760 1.733706 N 0.838432 2.475531 1.863645 H 1.306979 -2.088258 1.984142 H -1.149266 -2.281432 1.778000 H -2.502578 -0.203469 1.616592 41 Structure_0_cam-B3LYP C 0.364068 1.096640 1.751143 C 1.999720 2.712410 1.925221 C 2.948090 1.733936 2.389357 C 2.578667 0.374621 2.438461 N 2.354038 4.002726 1.758976 C 4.246557 2.163840 2.682350 C 4.635319 3.451769 2.391211 C 3.611222 4.366331 1.955636 C 6.015790 3.867976 2.414615 C 6.338668 5.169517 2.082658 C 5.183903 6.035035 1.860610 N 3.937432 5.671116 1.769765 N 5.394468 7.388451 1.746852 C 7.669082 5.797492 1.951865 C 7.771320 7.210348 1.874502 C 6.569260 8.058642 1.810294 H 4.547011 7.945123 1.643762 H 4.956271 1.455265 3.099400 C 9.029528 7.821269 1.799960 C 8.861019 5.057507 1.870892 C 10.097809 5.677364 1.784200 C 10.190065 7.068772 1.766781 H 11.162552 7.560465 1.706703 H 9.068515 8.909404 1.753038 H 8.827497 3.974987 1.871039 H 10.999254 5.064455 1.724407 S 6.563255 9.716357 1.766943 S 3.816850 -0.809446 2.948807 S 7.145719 2.589522 2.972212 S 7.483619 1.381236 1.265939 S 5.005525 -1.108095 1.219187 S 5.687317 0.699757 0.463767 C 1.268960 0.024464 2.112623 C 0.764422 -1.313293 2.116135 C -0.544067 -1.527306 1.819774 C -1.368986 -0.400484 1.512122 N -0.952431 0.830920 1.472514 N 0.735325 2.366832 1.649531 H 1.436580 -2.135822 2.365189 H -0.975010 -2.529188 1.815781 H -2.428833 -0.572944 1.288789 41 Structure_2a_cam-B3LYP C 0.340684 1.063915 1.746214 C 1.985412 2.711202 1.960787 C 2.947342 1.728507 2.481271 C 2.570316 0.359344 2.498666 N 2.354160 4.004491 1.788430 C 4.198870 2.184769 2.842877 C 4.644450 3.457367 2.453142 C 3.621770 4.385594 1.991056 C 5.997321 3.844835 2.410206 C 6.343883 5.199703 2.073817 C 5.229589 6.035938 1.865709 N 3.949348 5.664664 1.775725 N 5.424313 7.400261 1.738324 C 7.656465 5.819079 1.946660 C 7.770090 7.238818 1.853986 C 6.583550 8.075155 1.790594 H 4.569877 7.944892 1.643340 H 4.924044 1.461858 3.199256 C 9.040271 7.849109 1.783353 C 8.865819 5.082000 1.878755 C 10.093651 5.701749 1.787878 C 10.194784 7.101984 1.760214 H 11.171221 7.587202 1.699948 H 9.068219 8.938147 1.731720 H 8.826933 3.998822 1.894053 H 10.996218 5.089488 1.732409 S 6.566466 9.766147 1.754941 S 3.775672 -0.812771 2.937617 S 7.132750 2.587384 2.948127 S 7.507909 1.345661 1.265252 S 5.062530 -1.144013 1.199212 S 5.720496 0.670063 0.416632 C 1.231786 -0.000955 2.116553 C 0.718317 -1.305672 2.103083 C -0.615103 -1.524781 1.783328 C -1.411603 -0.421147 1.479855 N -0.950070 0.825856 1.453589 N 0.748143 2.368568 1.648198 H 1.378122 -2.137156 2.360694 H -1.036496 -2.531946 1.774499 H -2.472535 -0.560242 1.239791 41 Structure_0_M06 C 0.338686 1.082114 1.786677 C 2.000049 2.679176 1.891696 C 2.956012 1.694496 2.342244 C 2.573325 0.340436 2.405305 N 2.359534 3.961745 1.704659 C 4.255667 2.123849 2.633835 C 4.648156 3.416201 2.343695 C 3.622064 4.324291 1.887420 C 6.020260 3.843392 2.391274 C 6.343575 5.145183 2.032778 C 5.190270 5.996207 1.784225 N 3.942744 5.622424 1.680673 N 5.395659 7.346636 1.666956 C 7.664123 5.773899 1.923799 C 7.764450 7.191415 1.878145 C 6.565078 8.030045 1.789451 H 4.544497 7.899067 1.548132 H 4.963603 1.413857 3.063864 C 9.025923 7.803425 1.861871 C 8.857248 5.035121 1.834749 C 10.095568 5.657735 1.800954 C 10.186689 7.049814 1.845337 H 11.162221 7.542721 1.836438 H 9.064222 8.895473 1.846226 H 8.821281 3.949836 1.779315 H 11.000243 5.048000 1.733074 S 6.537290 9.690606 1.786919 S 3.819808 -0.854780 2.872650 S 7.152751 2.607806 3.031400 S 7.565457 1.381789 1.340273 S 5.001129 -1.073815 1.120653 S 5.777413 0.753026 0.470772 C 1.243547 0.001357 2.131894 C 0.721277 -1.322179 2.185811 C -0.607647 -1.523234 1.951790 C -1.421195 -0.392797 1.649626 N -0.985832 0.834231 1.561563 N 0.725480 2.347084 1.654512 H 1.391344 -2.152451 2.426351 H -1.053062 -2.519590 1.993157 H -2.493372 -0.553814 1.471059 41 Structure_2a_M06 C 0.348139 1.044630 1.765264 C 1.995569 2.673416 2.058293 C 2.970092 1.672520 2.491076 C 2.582916 0.304884 2.467061 N 2.356361 3.973203 1.948085 C 4.243291 2.111358 2.816725 C 4.673396 3.401952 2.485051 C 3.632608 4.343682 2.106287 C 6.028784 3.812310 2.433695 C 6.355404 5.173412 2.105450 C 5.222942 6.008879 1.946714 N 3.944185 5.634034 1.918731 N 5.406029 7.369201 1.786541 C 7.652863 5.803727 1.928227 C 7.755589 7.227636 1.801069 C 6.567928 8.058129 1.747221 H 4.541746 7.905501 1.704852 H 4.981338 1.366955 3.114629 C 9.021206 7.840433 1.685145 C 8.867555 5.076767 1.836746 C 10.092690 5.700656 1.706898 C 10.183136 7.101105 1.652510 H 11.155177 7.594291 1.560742 H 9.038911 8.931325 1.606385 H 8.837307 3.989318 1.862508 H 10.997982 5.089879 1.637330 S 6.535257 9.744018 1.609485 S 3.770325 -0.883411 2.923947 S 7.183222 2.569208 2.973874 S 7.586336 1.323545 1.286914 S 5.114584 -1.214700 1.216631 S 5.797001 0.599086 0.437928 C 1.249764 -0.038024 2.062173 C 0.742052 -1.342832 1.959990 C -0.589515 -1.549951 1.620179 C -1.393684 -0.431677 1.391288 N -0.943176 0.817840 1.455306 N 0.744122 2.349262 1.759082 H 1.408792 -2.188016 2.163115 H -1.002679 -2.559515 1.539246 H -2.455202 -0.564544 1.136415 41 Structure_0_PBE0-D3(BJ) C 0.367756 1.090946 1.776018 C 2.008288 2.703642 1.935429 C 2.960845 1.723567 2.407514 C 2.589131 0.366391 2.457534 N 2.363966 3.986880 1.745403 C 4.261220 2.149466 2.697159 C 4.649036 3.440114 2.392606 C 3.625059 4.350822 1.935174 C 6.021750 3.857932 2.419391 C 6.346996 5.162291 2.072652 C 5.194895 6.017991 1.828025 N 3.945651 5.646649 1.724305 N 5.400537 7.364948 1.701032 C 7.669919 5.784078 1.954285 C 7.770841 7.200599 1.882961 C 6.572211 8.038917 1.789263 H 4.554501 7.919187 1.575793 H 4.973068 1.441478 3.123933 C 9.030562 7.816002 1.839444 C 8.863996 5.043652 1.879117 C 10.101031 5.668516 1.812018 C 10.192235 7.062944 1.817665 H 11.165951 7.555623 1.780404 H 9.062507 8.906606 1.802232 H 8.827384 3.958870 1.868277 H 11.004482 5.057742 1.752094 S 6.563622 9.698781 1.738131 S 3.829895 -0.814981 2.933849 S 7.145749 2.594131 2.990335 S 7.464495 1.397078 1.281472 S 4.957606 -1.059971 1.170865 S 5.657786 0.764624 0.486827 C 1.276525 0.015115 2.130325 C 0.783430 -1.319799 2.115336 C -0.529598 -1.534285 1.810377 C -1.357092 -0.408237 1.525186 N -0.943789 0.830075 1.500249 N 0.741298 2.362972 1.670948 H 1.461123 -2.142614 2.353427 H -0.955200 -2.538583 1.789426 H -2.418101 -0.578660 1.304757 41 Structure_2a_PBE0-D3(BJ) C 0.344798 1.062808 1.762218 C 1.991336 2.701221 1.978553 C 2.951432 1.722032 2.484793 C 2.574604 0.357129 2.491924 N 2.359836 3.990464 1.798108 C 4.215350 2.170828 2.836125 C 4.651562 3.440874 2.455483 C 3.629320 4.367129 1.992617 C 6.011126 3.837750 2.422396 C 6.351898 5.185592 2.073616 C 5.229663 6.022892 1.852877 N 3.951096 5.648716 1.766970 N 5.426536 7.378793 1.712682 C 7.657267 5.804494 1.951373 C 7.771522 7.229479 1.851001 C 6.588569 8.060397 1.768278 H 4.574241 7.924390 1.605305 H 4.945196 1.441511 3.184433 C 9.045991 7.834521 1.795066 C 8.866442 5.064133 1.905639 C 10.099924 5.678757 1.828329 C 10.201058 7.081427 1.791527 H 11.179061 7.565626 1.739747 H 9.073654 8.925174 1.736011 H 8.818403 3.979246 1.929890 H 11.002026 5.063147 1.789244 S 6.561121 9.752292 1.712754 S 3.796718 -0.807249 2.920539 S 7.136115 2.588799 2.965679 S 7.496712 1.368820 1.272202 S 5.012194 -1.095531 1.168790 S 5.697918 0.727785 0.437291 C 1.243378 -0.006142 2.119651 C 0.736273 -1.316009 2.097245 C -0.597182 -1.536611 1.777133 C -1.399070 -0.429644 1.481197 N -0.947184 0.820854 1.467312 N 0.743542 2.362085 1.676570 H 1.402855 -2.146431 2.346093 H -1.013561 -2.546279 1.759984 H -2.459896 -0.571710 1.237371 41 Structure_0_B3LYP-D3(BJ) C 0.310510 1.087798 1.797381 C 1.982251 2.690776 1.855228 C 2.940145 1.702938 2.317715 C 2.561623 0.344940 2.395768 N 2.345150 3.975528 1.647420 C 4.237377 2.135129 2.621830 C 4.627258 3.432796 2.339379 C 3.609119 4.344302 1.853532 C 5.998908 3.861288 2.423622 C 6.335463 5.164547 2.068631 C 5.188313 6.019916 1.779136 N 3.937961 5.645564 1.643044 N 5.404728 7.371074 1.651355 C 7.667228 5.781658 1.968754 C 7.778583 7.201993 1.895395 C 6.579698 8.045705 1.789292 H 4.564571 7.930942 1.508239 H 4.942493 1.430657 3.056672 C 9.047556 7.809266 1.859758 C 8.860891 5.032340 1.900834 C 10.105940 5.648816 1.840007 C 10.207649 7.046299 1.846889 H 11.184732 7.532286 1.814456 H 9.092177 8.897841 1.820569 H 8.818821 3.949799 1.883792 H 11.005732 5.031527 1.782513 S 6.566187 9.714538 1.785960 S 3.814717 -0.856823 2.840712 S 7.120699 2.617557 3.069286 S 7.573813 1.411450 1.356662 S 5.023329 -1.052130 1.083319 S 5.799093 0.788068 0.436293 C 1.223260 0.003442 2.147438 C 0.697574 -1.319727 2.239767 C -0.640728 -1.518675 2.031479 C -1.462040 -0.390933 1.715120 N -1.023173 0.837239 1.593445 N 0.698406 2.354775 1.639870 H 1.366352 -2.144969 2.489699 H -1.088772 -2.511157 2.106717 H -2.536117 -0.550490 1.559363 41 Structure_2b_B3LYP-D3(BJ) C 0.249688 1.114917 1.725034 C 1.941308 2.673935 1.933220 C 2.852464 1.684463 2.491207 C 2.371948 0.345910 2.800621 N 2.342838 3.953757 1.746645 C 4.178466 2.052205 2.681161 C 4.618398 3.361740 2.414617 C 3.605069 4.304775 1.991972 C 5.985565 3.786469 2.526501 C 6.319203 5.124803 2.204023 C 5.184496 5.979353 1.955240 N 3.924984 5.616669 1.838503 N 5.389186 7.342523 1.827739 C 7.646740 5.744779 2.065082 C 7.758528 7.158844 1.871625 C 6.566273 8.007262 1.792270 H 4.538602 7.892927 1.718172 H 4.877502 1.297074 3.037994 C 9.022912 7.760254 1.706164 C 8.855607 5.008554 2.039845 C 10.090618 5.618674 1.861599 C 10.186609 7.008266 1.698205 H 11.156502 7.489390 1.559033 H 9.050355 8.842102 1.568276 H 8.819083 3.933620 2.163966 H 10.991045 4.999584 1.843778 S 6.558253 9.680080 1.624168 S 3.269117 -0.755578 3.713592 S 7.128368 2.556089 3.083017 S 7.637031 1.676272 1.007835 S 5.770967 -1.162555 0.624336 S 6.014719 0.792218 0.143592 C 1.048169 0.054257 2.288410 C 0.491813 -1.241525 2.326383 C -0.783405 -1.466274 1.844414 C -1.505585 -0.355649 1.351450 N -1.028126 0.873856 1.293497 N 0.677151 2.385572 1.593061 H 1.102734 -2.046754 2.741978 H -1.232415 -2.461504 1.847470 H -2.530954 -0.503157 0.985367 41 Structure_0_TPSSh-D3(BJ) C 0.358066 1.082237 1.752712 C 1.997988 2.706204 1.943839 C 2.955117 1.721039 2.414588 C 2.578105 0.361091 2.467939 N 2.347367 4.001384 1.772512 C 4.260943 2.144781 2.701531 C 4.646554 3.445390 2.411231 C 3.615923 4.365437 1.970077 C 6.021129 3.865884 2.438308 C 6.351553 5.176834 2.095435 C 5.195551 6.036778 1.865531 N 3.935036 5.670153 1.772382 N 5.404716 7.389176 1.735499 C 7.678122 5.792927 1.963544 C 7.785054 7.214358 1.873243 C 6.588168 8.059216 1.793495 H 4.557925 7.949479 1.620370 H 4.975741 1.431731 3.114123 C 9.051517 7.824265 1.801992 C 8.873899 5.045402 1.890947 C 10.116465 5.665287 1.802484 C 10.213629 7.063791 1.779835 H 11.188071 7.552027 1.721367 H 9.087208 8.913627 1.746468 H 8.832961 3.961552 1.898377 H 11.016091 5.049292 1.745723 S 6.578541 9.728670 1.725971 S 3.817668 -0.824783 2.966673 S 7.154010 2.589952 2.988130 S 7.466829 1.427108 1.239642 S 4.958917 -1.093178 1.192064 S 5.640249 0.743905 0.475833 C 1.264593 0.004575 2.127383 C 0.770987 -1.333157 2.117395 C -0.541454 -1.551351 1.787059 C -1.364721 -0.427354 1.470072 N -0.951980 0.820166 1.445421 N 0.728394 2.364691 1.659238 H 1.445316 -2.152414 2.375783 H -0.966485 -2.555906 1.766263 H -2.419169 -0.598966 1.223628 41 Structure_2b_TPSSh-D3(BJ) C 0.250051 1.135467 1.679773 C 1.935806 2.692818 1.910900 C 2.833825 1.706684 2.494016 C 2.345910 0.376321 2.811853 N 2.336909 3.975850 1.733961 C 4.163775 2.066609 2.698969 C 4.608748 3.371871 2.426068 C 3.600122 4.317870 1.994952 C 5.981028 3.787787 2.526034 C 6.321270 5.123815 2.195177 C 5.188087 5.980277 1.951432 N 3.921487 5.629483 1.841686 N 5.395899 7.341460 1.813318 C 7.649626 5.736422 2.054539 C 7.764206 7.154197 1.879014 C 6.575773 8.004591 1.808148 H 4.545515 7.895713 1.703235 H 4.855370 1.309683 3.072695 C 9.029007 7.758117 1.722902 C 8.857772 4.996994 2.017407 C 10.093910 5.609578 1.846451 C 10.191777 7.002935 1.707734 H 11.162721 7.484148 1.575956 H 9.053058 8.842393 1.597926 H 8.817639 3.918492 2.123980 H 10.993115 4.989917 1.815099 S 6.571816 9.682243 1.687271 S 3.250259 -0.729672 3.719871 S 7.126457 2.548860 3.038632 S 7.550007 1.757953 0.900782 S 6.005731 -1.253905 0.659411 S 5.955750 0.709624 0.212378 C 1.018945 0.089564 2.309908 C 0.435361 -1.192947 2.418010 C -0.833940 -1.421173 1.920570 C -1.510173 -0.332763 1.321499 N -1.010989 0.886581 1.204325 N 0.681079 2.405291 1.526998 H 1.023932 -1.978300 2.899493 H -1.308741 -2.402154 1.979557 H -2.519812 -0.484638 0.918748 41 Structure_0_BP86-D3(BJ) C 0.336141 1.072321 1.759382 C 1.992446 2.697049 1.931468 C 2.956440 1.705869 2.403882 C 2.571367 0.343247 2.468378 N 2.345248 3.995120 1.753351 C 4.268961 2.131420 2.684612 C 4.656093 3.439749 2.397659 C 3.619281 4.363916 1.952306 C 6.031992 3.868218 2.436725 C 6.360997 5.190005 2.095109 C 5.199203 6.048247 1.856106 N 3.933373 5.673150 1.753828 N 5.403692 7.405254 1.727882 C 7.688126 5.811955 1.971876 C 7.792680 7.241277 1.877905 C 6.590265 8.084654 1.789146 H 4.549894 7.965266 1.605805 H 4.989816 1.414996 3.103543 C 9.064857 7.854706 1.820063 C 8.891413 5.063478 1.908601 C 10.138597 5.687083 1.826314 C 10.232800 7.092141 1.806340 H 11.214410 7.585749 1.758064 H 9.097647 8.952734 1.766752 H 8.848288 3.971623 1.921195 H 11.046657 5.068721 1.774881 S 6.575962 9.759906 1.717485 S 3.809467 -0.853857 2.964721 S 7.175022 2.596817 2.995205 S 7.492291 1.417345 1.239927 S 4.939589 -1.122029 1.172103 S 5.656901 0.724566 0.469079 C 1.248421 -0.012548 2.130939 C 0.750454 -1.351548 2.124355 C -0.574099 -1.569620 1.807257 C -1.401622 -0.440913 1.503954 N -0.983537 0.813261 1.472613 N 0.714008 2.359086 1.655821 H 1.430669 -2.178970 2.375814 H -1.001678 -2.581877 1.789261 H -2.468832 -0.611300 1.272381 41 Structure_2b_BP86-D3(BJ) C 0.223076 1.131630 1.699562 C 1.935742 2.680050 1.916526 C 2.855099 1.676252 2.450209 C 2.375280 0.325243 2.722986 N 2.335428 3.970759 1.754404 C 4.187967 2.051138 2.671327 C 4.627505 3.370717 2.429623 C 3.607807 4.317230 1.998493 C 6.003913 3.803763 2.556012 C 6.332083 5.148579 2.199717 C 5.189130 5.998300 1.942113 N 3.917851 5.636356 1.835311 N 5.388703 7.364960 1.798180 C 7.658609 5.768662 2.048171 C 7.767311 7.191413 1.847509 C 6.571425 8.039334 1.788004 H 4.528258 7.916551 1.692604 H 4.891161 1.288759 3.039609 C 9.033413 7.800482 1.668804 C 8.877171 5.032466 2.023607 C 10.114612 5.650527 1.833477 C 10.204870 7.047606 1.660468 H 11.180244 7.534348 1.512529 H 9.047556 8.890958 1.524376 H 8.834016 3.948178 2.166147 H 11.024865 5.031415 1.813410 S 6.568169 9.723790 1.683807 S 3.305489 -0.817551 3.563023 S 7.161414 2.610073 3.133400 S 7.557817 1.714737 0.905112 S 5.904000 -1.278629 0.793864 S 5.938132 0.666629 0.277470 C 1.026834 0.051288 2.243582 C 0.445036 -1.239782 2.305341 C -0.854965 -1.446176 1.856032 C -1.568207 -0.322517 1.361845 N -1.071323 0.908529 1.285272 N 0.656824 2.408485 1.574790 H 1.062407 -2.055142 2.717244 H -1.325428 -2.439803 1.884186 H -2.609873 -0.453809 1.011306 41 Structure_0_MP2 C 0.486753 0.992045 1.629635 C 2.019031 2.681295 1.975205 C 2.943979 1.756501 2.573226 C 2.644683 0.383912 2.559663 N 2.346703 3.979912 1.782997 C 4.201309 2.216636 2.969248 C 4.578206 3.492672 2.616774 C 3.583408 4.371309 2.055601 C 5.956251 3.874797 2.591329 C 6.289134 5.135783 2.129816 C 5.167174 6.020063 1.890497 N 3.907984 5.675110 1.820118 N 5.430270 7.357315 1.762250 C 7.610744 5.660043 1.859270 C 7.790310 7.058068 1.780072 C 6.640673 7.966999 1.803345 H 4.612135 7.958768 1.689528 H 4.925123 1.518078 3.377078 C 9.065592 7.585421 1.568568 C 8.716719 4.824494 1.634444 C 9.977025 5.359756 1.418670 C 10.158029 6.744822 1.412343 H 11.147967 7.166207 1.250095 H 9.164545 8.666832 1.514469 H 8.571401 3.755134 1.601758 H 10.819838 4.694632 1.240926 S 6.744483 9.604112 1.814650 S 3.916147 -0.727257 3.051636 S 7.077757 2.635327 3.145295 S 7.274426 1.590317 1.337480 S 4.919115 -0.810386 1.216092 S 5.398473 1.102948 0.667024 C 1.401415 -0.026773 2.077050 C 1.009846 -1.385692 1.988046 C -0.245045 -1.668366 1.530354 C -1.107946 -0.596840 1.158856 N -0.772093 0.666180 1.194641 N 0.801577 2.286230 1.567104 H 1.710814 -2.158144 2.296809 H -0.599572 -2.693172 1.449215 H -2.117197 -0.830845 0.813593 41 Structure_2a_MP2 C 0.400036 0.961096 1.724538 C 1.967449 2.653768 2.046283 C 2.912705 1.718084 2.598247 C 2.623155 0.342396 2.485378 N 2.305793 3.956681 1.872217 C 4.132056 2.195960 3.073608 C 4.561215 3.440300 2.646967 C 3.572807 4.336733 2.097244 C 5.941265 3.799364 2.568341 C 6.291411 5.108613 2.161638 C 5.195111 5.963046 1.887205 N 3.904433 5.620198 1.826930 N 5.449824 7.299542 1.702969 C 7.597570 5.638263 1.902942 C 7.779355 7.042023 1.752941 C 6.642190 7.926014 1.686606 H 4.624599 7.884948 1.587878 H 4.874365 1.474576 3.404387 C 9.070263 7.567833 1.570480 C 8.733779 4.808623 1.762701 C 9.991896 5.342729 1.568212 C 10.169388 6.735432 1.502004 H 11.164225 7.153179 1.355853 H 9.152302 8.647714 1.467591 H 8.590070 3.737336 1.769495 H 10.845904 4.676839 1.448488 S 6.709663 9.600867 1.566294 S 3.935309 -0.765364 2.781322 S 7.052235 2.650222 3.260819 S 7.434868 1.502139 1.519983 S 4.957598 -0.611357 0.964857 S 5.587044 1.340141 0.662279 C 1.339521 -0.069726 2.076080 C 0.926144 -1.409843 1.972663 C -0.378731 -1.689882 1.609102 C -1.245132 -0.620995 1.347297 N -0.876914 0.658218 1.393161 N 0.735489 2.275956 1.674505 H 1.643727 -2.196561 2.203614 H -0.736071 -2.715334 1.531017 H -2.285582 -0.821295 1.078935 REDOX POTENTIAL REFERENCE STRUCTURES 55 Fe(II)*18H2O Fe 0.057269 0.030016 -0.025137 O 2.161253 0.280968 0.278379 O -0.316153 2.142790 0.139616 O 0.191117 0.396351 -2.153826 O -0.076708 -0.335823 2.103289 O 0.432440 -2.082420 -0.189333 O -2.046978 -0.219545 -0.328796 H 2.521901 0.995484 0.835265 H 2.825039 0.037228 -0.396607 H -0.890551 2.502215 0.843688 H 0.388269 2.791141 -0.056023 H 0.011578 -0.346762 -2.765316 H 0.951189 0.904972 -2.503244 H 0.105755 0.405442 2.716316 H -0.838209 -0.842047 2.452595 H -0.271765 -2.730964 0.006970 H 1.008511 -2.441828 -0.891779 H -2.408781 -0.931883 -0.887942 H -2.710653 0.025201 0.344945 O 2.663438 2.541861 1.842671 O 3.654874 -0.502318 -1.909014 O -1.887522 2.716535 2.348941 O 1.943246 3.583316 -0.587032 O -0.373727 -1.924807 -3.513811 O 2.477483 1.830419 -2.699020 O 0.491211 1.983667 3.462852 O -2.363814 -1.767807 2.647528 O -1.827929 -3.521080 0.536751 O 2.005474 -2.655070 -2.397403 O -2.547604 -2.482726 -1.893961 O -3.541425 0.566190 1.859421 H 3.527164 2.770227 2.200587 H 2.521252 3.120897 1.068917 H 4.574707 -0.768380 -1.817803 H 3.155049 -1.299285 -2.183027 H -1.119529 2.573163 2.938426 H -2.215659 3.602390 2.533652 H 2.230611 3.043301 -1.350612 H 1.850440 4.485664 -0.907812 H -1.160038 -2.229367 -3.013224 H -0.632637 -1.892100 -4.439980 H 3.082326 1.080078 -2.532931 H 2.681602 2.154595 -3.582343 H 0.746265 1.954374 4.389918 H 1.276692 2.289751 2.962625 H -2.569017 -2.094983 3.529389 H -2.969823 -1.018233 2.482949 H -1.741312 -4.424697 0.855068 H -2.115379 -2.981216 1.300264 H 2.337802 -3.539465 -2.581229 H 1.239395 -2.514433 -2.989394 H -2.403879 -3.058968 -1.118381 H -3.412207 -2.710143 -2.249774 H -3.040958 1.363106 2.133228 H -4.460785 0.833384 1.766485 55 Fe(III)*18H2O Fe 0.071239 0.019405 -0.033013 O 2.064817 0.303861 0.230181 O -0.213697 2.020278 0.190260 O 0.337626 0.250794 -2.035440 O -0.193730 -0.210829 1.967754 O 0.351515 -1.979872 -0.256067 O -1.923191 -0.265511 -0.298382 H 2.439674 1.005419 0.830471 H 2.752105 0.003155 -0.429217 H -0.822922 2.406733 0.876903 H 0.450307 2.701763 -0.114767 H 0.052234 -0.431192 -2.707144 H 1.023076 0.859588 -2.424426 H 0.098608 0.465866 2.641361 H -0.880642 -0.817514 2.358598 H -0.310483 -2.662319 0.049542 H 0.968276 -2.370421 -0.933694 H -2.297553 -0.969031 -0.896134 H -2.610268 0.039667 0.359121 O 2.739499 2.369030 1.766607 O 3.626753 -0.477227 -1.762107 O -1.783905 2.733440 2.220886 O 1.785987 3.567017 -0.593467 O -0.398614 -1.793934 -3.549765 O 2.361997 1.829583 -2.749913 O 0.553091 1.825990 3.488255 O -2.224890 -1.777806 2.682728 O -1.650263 -3.526467 0.529070 O 1.941231 -2.692083 -2.272923 O -2.593714 -2.331723 -1.836264 O -3.481529 0.532195 1.688962 H 3.643685 2.455805 2.088119 H 2.616061 3.065852 1.099094 H 4.549303 -0.692794 -1.588836 H 3.206606 -1.298156 -2.081520 H -1.127674 2.623647 2.930908 H -2.112378 3.636823 2.290033 H 2.126144 3.126774 -1.395297 H 1.612509 4.482306 -0.838101 H -1.207765 -2.127184 -3.118333 H -0.623950 -1.646920 -4.474508 H 3.075510 1.182188 -2.613925 H 2.442909 2.137879 -3.659304 H 0.779140 1.678390 4.412781 H 1.360258 2.163818 3.056695 H -2.301323 -2.083615 3.593198 H -2.936949 -1.128545 2.548780 H -1.480674 -4.441829 0.775847 H -1.993799 -3.083936 1.327996 H 2.275762 -3.593748 -2.331534 H 1.287801 -2.593389 -2.986819 H -2.469321 -3.028031 -1.168290 H -3.495916 -2.423970 -2.161581 H -3.055685 1.347637 2.014501 H -4.402997 0.754936 1.518717 55 Cu(II)*18H2O Cu 0.001008 0.000741 -0.000180 O -1.424168 -1.313359 0.633883 O -1.379353 1.306750 -0.742708 O -0.062805 1.212799 1.922494 O 0.063734 -1.214469 -1.922122 O 1.379770 -1.306945 0.743006 O 1.425949 1.316981 -0.634585 H -2.294907 -1.373792 0.180138 H -1.559565 -1.425715 1.602912 H -1.445293 1.424730 -1.719071 H -2.283153 1.352929 -0.354817 H 0.705054 1.313108 2.508511 H -0.859739 1.347001 2.456026 H -0.704417 -1.315173 -2.508436 H 0.859774 -1.345302 -2.456183 H 2.283082 -1.354896 0.356189 H 1.444531 -1.424934 1.719782 H 2.296487 1.376724 -0.180257 H 1.560337 1.427098 -1.603444 O -3.749083 -1.198056 -0.754501 O -1.507202 -1.405000 3.321519 O -1.332395 1.356801 -3.433997 O -3.782972 1.211607 0.501555 O 2.467431 1.092352 3.220409 O -2.799599 1.050780 3.014815 O -2.468434 -1.091759 -3.220226 O 2.797938 -1.049658 -3.014799 O 3.781816 -1.212028 -0.501826 O 1.329570 -1.356658 3.435045 O 3.751376 1.194949 0.759205 O 1.505595 1.402258 -3.326596 H -4.449615 -1.829777 -0.561020 H -4.022097 -0.345754 -0.357696 H -1.844755 -2.198431 3.748304 H -0.551597 -1.368366 3.521491 H -1.815759 0.513693 -3.566001 H -1.827080 2.035170 -3.903823 H -3.544118 1.168717 1.456115 H -4.394136 1.947637 0.396509 H 3.047205 1.149104 2.435661 H 2.840116 1.675339 3.887059 H -2.525264 0.158167 3.291744 H -3.217017 1.457227 3.781166 H -2.847642 -1.666963 -3.889981 H -3.047050 -1.149333 -2.434688 H 3.217865 -1.458287 -3.777451 H 2.523952 -0.158059 -3.295414 H 4.395182 -1.945844 -0.400049 H 3.541188 -1.166834 -1.455364 H 1.821986 -2.033886 3.908865 H 1.811328 -0.513076 3.568825 H 4.019977 0.341100 0.361879 H 4.455446 1.822914 0.564961 H 0.548899 1.366927 -3.524549 H 1.842792 2.193584 -3.754741 55 Cu(III)*18H2O Cu 0.000205 0.000140 0.000339 O -1.405233 -1.288915 0.592243 O -1.322481 1.285102 -0.768439 O -0.109413 0.938891 1.728872 O 0.110704 -0.939221 -1.727519 O 1.322519 -1.284393 0.769914 O 1.404961 1.288967 -0.592575 H -2.288612 -1.331926 0.121723 H -1.554539 -1.364071 1.584988 H -1.334835 1.370122 -1.768158 H -2.262867 1.322432 -0.420599 H 0.693630 1.228378 2.255796 H -0.965553 1.233922 2.139346 H -0.691798 -1.228572 -2.254686 H 0.967638 -1.232370 -2.138075 H 2.262639 -1.322210 0.421635 H 1.334832 -1.369326 1.769503 H 2.288580 1.331764 -0.122460 H 1.553536 1.364795 -1.585617 O -3.666288 -1.278623 -0.727118 O -1.653429 -1.369550 3.184460 O -1.220687 1.361046 -3.383610 O -3.728680 1.283632 0.262043 O 2.096835 1.340450 3.025048 O -2.524956 1.309197 2.728686 O -2.094776 -1.337090 -3.027078 O 2.524437 -1.312568 -2.728791 O 3.727470 -1.284135 -0.261422 O 1.218342 -1.362687 3.385512 O 3.667797 1.278882 0.722755 O 1.652701 1.371662 -3.183596 H -4.318723 -1.957330 -0.520486 H -4.046790 -0.424164 -0.450664 H -2.082849 -2.145151 3.561659 H -0.729036 -1.393394 3.490963 H -1.631159 0.520501 -3.645134 H -1.708479 2.055405 -3.840746 H -3.529310 1.346583 1.218661 H -4.300201 2.028957 0.046654 H 2.814843 1.384987 2.365402 H 2.203197 2.104828 3.601208 H -2.546369 0.467734 3.212207 H -2.703339 2.001016 3.375844 H -2.203060 -2.097699 -3.607837 H -2.815902 -1.379867 -2.370506 H 2.698430 -2.011455 -3.369570 H 2.551231 -0.476028 -3.220042 H 4.300619 -2.027252 -0.042592 H 3.531097 -1.349578 -1.218413 H 1.698445 -2.061970 3.843204 H 1.632366 -0.525874 3.652434 H 4.045546 0.422445 0.448513 H 4.321634 1.955160 0.512308 H 0.728737 1.394565 -3.491252 H 2.081755 2.147350 -3.561106 MECHANISTIC INVESTIGATIONS SOLUBLE LI2S 3 Li2S S -1.733539 -0.001552 -3.558680 Li -0.268106 0.013042 -5.210573 Li -0.824182 -0.005851 -1.543209 41 Structure_0 C 0.384962 1.099656 1.772052 C 2.022479 2.699627 1.899954 C 2.965490 1.729020 2.374543 C 2.595452 0.378981 2.429676 N 2.374946 3.977466 1.700083 C 4.254559 2.158020 2.679431 C 4.640203 3.439495 2.373887 C 3.628560 4.337234 1.897607 C 6.007426 3.857998 2.409607 C 6.334061 5.147573 2.059627 C 5.189243 5.997820 1.802075 N 3.949326 5.628616 1.682818 N 5.396372 7.341172 1.679944 C 7.655202 5.765738 1.943376 C 7.756035 7.172972 1.898280 C 6.561502 8.008948 1.806676 H 4.558317 7.895977 1.547806 H 4.942592 1.471808 3.151112 C 9.010114 7.784691 1.865445 C 8.840002 5.028551 1.840123 C 10.072068 5.649091 1.780583 C 10.165403 7.034772 1.822103 H 11.129436 7.523095 1.792813 H 9.061076 8.864371 1.851159 H 8.816474 3.954689 1.787435 H 10.964366 5.043997 1.696688 S 6.550842 9.660461 1.791233 S 3.838177 -0.796130 2.904803 S 7.125335 2.606429 2.999364 S 7.471403 1.405300 1.311150 S 4.988004 -1.032973 1.169720 S 5.687909 0.781081 0.491626 C 1.285409 0.030879 2.130633 C 0.774652 -1.294633 2.163029 C -0.537889 -1.499023 1.892024 C -1.353278 -0.376350 1.579546 N -0.927927 0.848391 1.513639 N 0.758715 2.362017 1.647059 H 1.431689 -2.118477 2.409947 H -0.974640 -2.487428 1.909817 H -2.405644 -0.537621 1.371500 41 Structure_2a C 0.384511 1.093046 1.750396 C 2.018636 2.711112 2.047573 C 2.978477 1.716025 2.509252 C 2.597066 0.363700 2.462075 N 2.373783 4.004381 1.930768 C 4.231693 2.158571 2.886993 C 4.667746 3.431493 2.526630 C 3.642231 4.366113 2.110464 C 6.015216 3.830195 2.466694 C 6.349573 5.183987 2.134803 C 5.231175 6.012378 1.955488 N 3.954468 5.642461 1.909549 N 5.407889 7.364055 1.789589 C 7.642623 5.807439 1.969404 C 7.742818 7.220982 1.819706 C 6.560525 8.041435 1.752092 H 4.552466 7.898281 1.699248 H 4.947892 1.434089 3.241090 C 9.003126 7.833632 1.697664 C 8.855089 5.082860 1.913112 C 10.071556 5.703798 1.775771 C 10.158918 7.098130 1.683653 H 11.119945 7.584820 1.585155 H 9.035196 8.910792 1.601049 H 8.838062 4.008785 1.970852 H 10.969613 5.101156 1.732577 S 6.523788 9.720705 1.600479 S 3.786328 -0.822810 2.909554 S 7.146430 2.576770 2.962755 S 7.470519 1.355979 1.276716 S 5.023751 -1.115973 1.202563 S 5.675379 0.704780 0.471222 C 1.273096 0.017398 2.062543 C 0.765614 -1.281722 1.965776 C -0.557391 -1.481818 1.614505 C -1.350132 -0.366597 1.368538 N -0.896522 0.875767 1.429156 N 0.780350 2.391448 1.733208 H 1.411231 -2.126348 2.176008 H -0.971698 -2.478006 1.537130 H -2.396429 -0.487647 1.105547 41 Structure_2b C 0.249780 1.177325 1.729790 C 1.936409 2.704738 1.944037 C 2.835625 1.709483 2.477375 C 2.344626 0.383728 2.785148 N 2.338342 3.972356 1.770056 C 4.161339 2.049128 2.638660 C 4.606050 3.349927 2.365580 C 3.601219 4.294350 1.981236 C 5.963123 3.767114 2.422825 C 6.304209 5.092032 2.134314 C 5.175901 5.943017 1.907632 N 3.925474 5.590077 1.816830 N 5.369441 7.296616 1.776745 C 7.625796 5.720951 2.028055 C 7.722174 7.128071 1.887841 C 6.530677 7.963105 1.801350 H 4.521478 7.840442 1.670128 H 4.847720 1.282839 2.971735 C 8.970639 7.750507 1.785253 C 8.836289 5.010014 2.009201 C 10.058229 5.639607 1.893893 C 10.137844 7.023299 1.791410 H 11.094351 7.520161 1.704313 H 8.999821 8.826840 1.685998 H 8.838295 3.940105 2.087384 H 10.958156 5.038995 1.879940 S 6.519099 9.622524 1.702864 S 3.246199 -0.730897 3.638252 S 7.109342 2.507615 2.894958 S 7.599250 1.769592 0.953609 S 6.091504 -1.231703 0.819325 S 6.016982 0.701487 0.228186 C 1.014777 0.120715 2.305728 C 0.427681 -1.152610 2.379348 C -0.838482 -1.356631 1.897259 C -1.511815 -0.251338 1.355262 N -1.008983 0.954587 1.276172 N 0.682425 2.436436 1.601537 H 0.998717 -1.963517 2.813739 H -1.312952 -2.327228 1.927699 H -2.518814 -0.378014 0.968510 41 Structure_2c C 0.429981 1.214505 1.841776 C 2.140723 2.722470 1.965904 C 3.130795 1.679418 2.075814 C 2.695984 0.303120 2.076433 N 2.486562 4.012851 1.930324 C 4.462226 2.070491 2.148522 C 4.817625 3.417105 2.165382 C 3.755219 4.363595 2.014478 C 6.159997 3.891558 2.297418 C 6.407930 5.260343 2.255180 C 5.262230 6.067549 1.960090 N 4.022280 5.676389 1.887761 N 5.438186 7.401869 1.694423 C 7.676366 5.974951 2.444810 C 7.774918 7.329969 2.052813 C 6.600531 8.068222 1.604359 H 4.593599 7.905803 1.450849 H 5.250828 1.332636 2.181963 C 8.991024 8.014269 2.159031 C 8.812207 5.406437 3.039140 C 9.993961 6.106128 3.169965 C 10.102502 7.410945 2.699674 H 11.035104 7.952297 2.779498 H 9.034748 9.042720 1.827147 H 8.774643 4.401994 3.423841 H 10.840526 5.624907 3.641355 S 6.599984 9.635872 1.060667 S 3.962385 -0.836139 2.315569 S 7.401228 2.652999 2.505528 S 8.601985 2.885884 0.774522 S 3.550736 -2.790045 1.980270 S 7.865652 1.681766 -0.678934 C 1.303477 0.074151 1.935204 C 0.692814 -1.203338 1.915416 C -0.663328 -1.316115 1.801064 C -1.423164 -0.137149 1.710958 N -0.915241 1.063760 1.733706 N 0.838432 2.475531 1.863645 H 1.306979 -2.088258 1.984142 H -1.149266 -2.281432 1.778000 H -2.502578 -0.203469 1.616592 42 1_Li1_b C 0.273279 1.182164 1.797666 C 1.980716 2.692956 1.868349 C 2.900533 1.694403 2.346387 C 2.446123 0.365643 2.572807 N 2.367225 3.962200 1.682701 C 4.223970 2.068587 2.544004 C 4.637538 3.363741 2.279174 C 3.624765 4.296371 1.886972 C 5.998627 3.796712 2.339004 C 6.329285 5.120519 2.110843 C 5.182990 5.965019 1.858995 N 3.944824 5.594735 1.726119 N 5.367592 7.314560 1.733572 C 7.647089 5.775490 2.076230 C 7.722004 7.183356 1.944396 C 6.521747 7.998987 1.790648 H 4.518611 7.849147 1.589808 H 4.914143 1.330123 2.926176 C 8.959471 7.830585 1.924569 C 8.867165 5.088683 2.145808 C 10.082384 5.742808 2.116307 C 10.138244 7.125727 2.014216 H 11.087902 7.642575 1.994918 H 8.975727 8.907218 1.827290 H 8.892927 4.019064 2.228416 H 10.992392 5.160189 2.172074 S 6.489279 9.648786 1.661125 S 3.505801 -0.852670 3.186098 S 7.151879 2.495749 2.720137 S 7.545306 1.737825 0.843635 S 6.017951 -1.087925 1.509334 S 5.946755 0.508154 0.316757 C 1.086639 0.113648 2.300580 C 0.470038 -1.145292 2.510141 C -0.844848 -1.308706 2.204641 C -1.552155 -0.199700 1.682657 N -1.035319 0.978159 1.489100 N 0.708083 2.419250 1.598316 H 1.050131 -1.963772 2.917312 H -1.350341 -2.251928 2.351524 H -2.599725 -0.317987 1.421965 Li 3.751741 -2.220833 1.216277 42 1_Li1_m C 0.297717 1.149109 1.782900 C 1.998681 2.671160 1.868999 C 2.920701 1.677872 2.352958 C 2.485351 0.333050 2.541294 N 2.381905 3.940844 1.679321 C 4.231989 2.062757 2.585009 C 4.646953 3.357389 2.310814 C 3.638536 4.281142 1.886941 C 6.004948 3.793785 2.380438 C 6.337668 5.107453 2.098880 C 5.195317 5.950531 1.842573 N 3.957712 5.578235 1.712657 N 5.380947 7.300897 1.726029 C 7.655622 5.749740 2.028469 C 7.737034 7.158608 1.922893 C 6.536770 7.981236 1.801466 H 4.532605 7.838888 1.592139 H 4.916980 1.331296 2.989414 C 8.980350 7.793536 1.880116 C 8.866150 5.043873 2.019898 C 10.086791 5.686096 1.965887 C 10.152841 7.072150 1.911820 H 11.107058 7.579551 1.876001 H 9.007397 8.871571 1.807799 H 8.877540 3.971726 2.051141 H 10.992112 5.094431 1.959612 S 6.512107 9.633820 1.712142 S 3.539338 -0.875147 3.142353 S 7.147862 2.531991 2.884899 S 7.605909 1.652731 1.034251 S 5.657118 -1.010586 1.281496 S 5.902404 0.735550 0.280689 C 1.134561 0.068486 2.218718 C 0.555436 -1.219424 2.308473 C -0.763293 -1.387373 2.017414 C -1.510924 -0.249502 1.635083 N -1.020338 0.950284 1.512834 N 0.723750 2.393959 1.608489 H 1.171239 -2.057095 2.608143 H -1.240619 -2.354886 2.071628 H -2.568461 -0.363411 1.418291 Li 8.000207 -0.823031 2.095427 41 1_Li0 C 0.261151 1.175094 1.795346 C 1.964685 2.693980 1.892937 C 2.890499 1.691201 2.355826 C 2.448402 0.343280 2.559178 N 2.354618 3.963351 1.711805 C 4.206610 2.061913 2.560046 C 4.628407 3.360356 2.294647 C 3.617875 4.292560 1.898881 C 5.986044 3.786669 2.350641 C 6.321502 5.105349 2.078844 C 5.183911 5.950858 1.831470 N 3.940729 5.587270 1.721415 N 5.373536 7.301623 1.704602 C 7.641139 5.746879 2.023818 C 7.725628 7.156497 1.919233 C 6.528013 7.980426 1.789345 H 4.525823 7.840706 1.572180 H 4.894543 1.317187 2.934921 C 8.969435 7.793400 1.895426 C 8.854956 5.044758 2.042692 C 10.075097 5.689007 2.006795 C 10.142337 7.074942 1.945969 H 11.096425 7.582675 1.923012 H 8.994528 8.871710 1.823242 H 8.868094 3.972946 2.086763 H 10.981103 5.098044 2.022319 S 6.503749 9.636859 1.711673 S 3.491460 -0.864909 3.133600 S 7.129956 2.510548 2.827586 S 7.614392 1.680933 0.986421 S 5.704679 -1.056218 1.280262 S 5.943193 0.648404 0.281520 C 1.083488 0.095085 2.246175 C 0.494105 -1.182626 2.355157 C -0.821038 -1.354355 2.036100 C -1.547614 -0.224994 1.606678 N -1.047360 0.974178 1.490115 N 0.689285 2.425904 1.635185 H 1.100406 -2.014789 2.688755 H -1.303260 -2.319042 2.103081 H -2.596231 -0.337251 1.348369 42 0_Li1 C 0.425096 1.080263 1.768917 C 2.030244 2.698965 2.009663 C 2.974917 1.729014 2.482046 C 2.620323 0.373595 2.482848 N 2.372132 3.984767 1.846959 C 4.265452 2.158104 2.785418 C 4.647469 3.440266 2.479348 C 3.625558 4.344728 2.038889 C 6.018428 3.851892 2.456277 C 6.341558 5.144533 2.114440 C 5.187917 6.002660 1.913029 N 3.943597 5.638153 1.835733 N 5.391656 7.345180 1.785993 C 7.659671 5.760597 1.944527 C 7.759287 7.167656 1.866063 C 6.565021 8.008536 1.819633 H 4.549402 7.900977 1.689661 H 4.964269 1.463050 3.228208 C 9.010666 7.778222 1.766733 C 8.844064 5.024410 1.824596 C 10.072625 5.643048 1.705107 C 10.165177 7.028841 1.699813 H 11.126512 7.517068 1.619711 H 9.060210 8.857233 1.723605 H 8.825914 3.950387 1.810951 H 10.962072 5.035063 1.611285 S 6.562134 9.658414 1.753148 S 3.882291 -0.800745 2.902311 S 7.153474 2.559260 2.913668 S 7.348363 1.501034 1.111105 S 4.926250 -0.960689 1.084789 S 5.499062 0.898877 0.410877 C 1.329300 0.013920 2.125547 C 0.849293 -1.322462 2.070429 C -0.440905 -1.540103 1.717938 C -1.265325 -0.419672 1.417914 N -0.867476 0.815616 1.436125 N 0.780758 2.352182 1.705171 H 1.509782 -2.144088 2.313785 H -0.853943 -2.536930 1.664851 H -2.302356 -0.592113 1.150013 Li 8.114404 -1.525495 1.512387 43 1_Li2 C 0.192856 1.205275 1.762261 C 1.951022 2.704333 1.876295 C 2.826311 1.723867 2.443350 C 2.299742 0.426959 2.784537 N 2.333603 3.952931 1.646891 C 4.146277 2.078916 2.641751 C 4.581771 3.371459 2.333683 C 3.593643 4.299222 1.892251 C 5.936186 3.809907 2.431700 C 6.264897 5.137328 2.177768 C 5.133016 5.972947 1.864096 N 3.900808 5.585411 1.698615 N 5.307055 7.317144 1.715411 C 7.581185 5.791806 2.161073 C 7.658868 7.190588 1.950453 C 6.460320 8.004885 1.778703 H 4.457577 7.845692 1.552906 H 4.832414 1.352849 3.053925 C 8.896581 7.832691 1.886075 C 8.800003 5.115633 2.314643 C 10.016064 5.765006 2.246514 C 10.074539 7.133559 2.024576 H 11.024694 7.645771 1.962191 H 8.915436 8.900246 1.718320 H 8.824980 4.059920 2.501512 H 10.924098 5.189889 2.365710 S 6.430769 9.652432 1.651466 S 3.190216 -0.711497 3.621545 S 7.090093 2.536038 2.875995 S 7.696329 1.967619 0.959303 S 6.763348 -1.191783 0.955202 S 6.293178 0.678710 0.221337 C 0.934315 0.171615 2.408432 C 0.298679 -1.060664 2.612402 C -0.990087 -1.225791 2.170408 C -1.633666 -0.148382 1.527470 N -1.075484 1.016426 1.335826 N 0.677608 2.428470 1.538996 H 0.823706 -1.869946 3.100605 H -1.511139 -2.162204 2.303577 H -2.648125 -0.270276 1.166559 Li 4.858105 -1.845680 2.141289 Li 8.646042 -1.847163 -0.305694 42 2_Li1 C 0.171892 1.240300 1.784627 C 1.902853 2.722223 1.870381 C 2.788218 1.730640 2.425580 C 2.280734 0.436779 2.759938 N 2.319032 3.975706 1.648543 C 4.123439 2.072952 2.594746 C 4.572829 3.351387 2.283993 C 3.579131 4.293466 1.864853 C 5.939125 3.767358 2.350526 C 6.284152 5.088428 2.096639 C 5.155337 5.941160 1.824562 N 3.914084 5.584590 1.683643 N 5.350593 7.290528 1.695367 C 7.608011 5.731987 2.069127 C 7.695626 7.141697 1.953809 C 6.504193 7.967703 1.791243 H 4.506358 7.829275 1.541972 H 4.800975 1.326239 2.984043 C 8.937686 7.781906 1.952638 C 8.824505 5.036219 2.127682 C 10.043926 5.683673 2.111184 C 10.111171 7.068575 2.036212 H 11.064274 7.578705 2.029605 H 8.960488 8.859544 1.871444 H 8.840285 3.965199 2.193154 H 10.949847 5.094550 2.155884 S 6.482714 9.622903 1.690406 S 3.219265 -0.720755 3.612663 S 7.085035 2.480670 2.778133 S 7.574143 1.804099 0.851209 S 6.664961 -1.391654 0.885907 S 6.147203 0.483422 0.221569 C 0.936987 0.192171 2.390211 C 0.306560 -1.059964 2.580660 C -0.982567 -1.236804 2.178331 C -1.649497 -0.139626 1.589171 N -1.117408 1.034683 1.402187 N 0.634534 2.465045 1.564272 H 0.866994 -1.864328 3.038803 H -1.494443 -2.181071 2.297858 H -2.677873 -0.261284 1.262091 Li 4.674526 -1.690088 2.040609 43 2_Li2_b C 0.191661 1.263438 1.798376 C 1.943815 2.727703 1.941076 C 2.818972 1.744491 2.493850 C 2.298238 0.449447 2.802466 N 2.338167 3.986269 1.713135 C 4.149558 2.102866 2.664696 C 4.589303 3.385836 2.346405 C 3.599660 4.328006 1.921257 C 5.955818 3.804884 2.394386 C 6.295930 5.122345 2.113576 C 5.167189 5.973201 1.844606 N 3.921671 5.610107 1.719750 N 5.356227 7.317232 1.698730 C 7.620037 5.762088 2.051244 C 7.707197 7.169868 1.915276 C 6.513970 7.996356 1.773765 H 4.510103 7.855496 1.553113 H 4.836320 1.364051 3.053472 C 8.950740 7.806127 1.872429 C 8.835268 5.063431 2.091704 C 10.055433 5.706679 2.034699 C 10.123964 7.090014 1.935564 H 11.078070 7.597018 1.895385 H 8.975265 8.882555 1.774929 H 8.850838 3.993641 2.173671 H 10.961042 5.115666 2.065831 S 6.487627 9.649023 1.672725 S 7.109480 2.521777 2.808190 S 7.545144 1.852963 0.858896 S 6.510145 -1.303955 0.796523 S 6.054307 0.613458 0.219460 C 0.952458 0.216895 2.404348 C 0.320930 -1.035859 2.562673 C -0.959433 -1.212035 2.125685 C -1.613240 -0.113954 1.533480 N -1.077470 1.068041 1.379153 N 0.676795 2.493053 1.612997 H 0.871115 -1.845576 3.023347 H -1.468455 -2.160312 2.221451 H -2.630239 -0.231891 1.174260 S 3.224648 -0.718184 3.633402 Li 0.445868 4.422099 1.013609 Li 4.528916 -1.711782 1.933782 43 2_Li2_m C 0.233437 1.184649 1.714354 C 1.926285 2.701279 1.887686 C 2.795798 1.731222 2.503574 C 2.291908 0.433378 2.828482 N 2.336605 3.958502 1.672776 C 4.119401 2.087310 2.716161 C 4.573664 3.356710 2.378025 C 3.587203 4.287820 1.920279 C 5.939926 3.770479 2.426985 C 6.294027 5.079183 2.136580 C 5.164790 5.936117 1.869799 N 3.923902 5.578670 1.733572 N 5.365632 7.284527 1.741863 C 7.621947 5.705788 2.053369 C 7.719279 7.111528 1.912392 C 6.529293 7.950589 1.805411 H 4.522120 7.831721 1.613184 H 4.785264 1.355337 3.150054 C 8.967857 7.733029 1.833266 C 8.829746 4.994472 2.072044 C 10.054503 5.623989 1.979799 C 10.135016 7.004875 1.867484 H 11.093114 7.500929 1.797614 H 9.001512 8.808530 1.731240 H 8.838679 3.926172 2.163220 H 10.954164 5.023685 1.993807 S 6.524330 9.605936 1.729729 S 3.190447 -0.689932 3.764762 S 7.079573 2.479083 2.860166 S 7.546374 1.815429 0.921881 S 6.437996 -1.254469 0.712873 S 5.984755 0.703466 0.202829 C 0.980864 0.156641 2.374518 C 0.368996 -1.110096 2.526989 C -0.886104 -1.318503 2.041268 C -1.539209 -0.238139 1.407399 N -1.023069 0.947817 1.251317 N 0.682125 2.418945 1.515288 H 0.917746 -1.900702 3.021318 H -1.380943 -2.275041 2.128324 H -2.541252 -0.383978 1.015496 Li 4.894212 -1.642916 2.458199 Li 8.546815 -0.664467 1.701403 43 2_Li2_o C 0.240261 1.219121 1.791858 C 1.963156 2.708383 1.887177 C 2.847257 1.728477 2.462181 C 2.331798 0.450303 2.800219 N 2.370246 3.961324 1.658498 C 4.187233 2.077283 2.629560 C 4.623367 3.355772 2.318971 C 3.623952 4.288722 1.889546 C 5.989970 3.784313 2.372911 C 6.320612 5.102214 2.099808 C 5.181778 5.949347 1.841266 N 3.944421 5.581945 1.707483 N 5.363745 7.299070 1.720108 C 7.639200 5.754606 2.044088 C 7.715141 7.166672 1.951904 C 6.513635 7.985054 1.813565 H 4.513890 7.831641 1.575728 H 4.876831 1.332275 3.000345 C 8.954650 7.811977 1.941043 C 8.858038 5.061870 2.049844 C 10.074842 5.714341 2.022002 C 10.132689 7.100901 1.985214 H 11.083193 7.616073 1.971992 H 8.972992 8.891276 1.880910 H 8.878281 3.989884 2.080449 H 10.984263 5.128633 2.026767 S 6.474944 9.638794 1.727012 S 3.285936 -0.748963 3.626621 S 7.147968 2.514025 2.808523 S 7.603371 1.801793 0.881979 S 6.539111 -1.351911 0.799316 S 6.105292 0.574215 0.232938 C 1.000306 0.189605 2.439317 C 0.358375 -1.054323 2.671976 C -0.920857 -1.241328 2.253330 C -1.573129 -0.168785 1.597248 N -1.038876 0.996998 1.381543 N 0.702082 2.436943 1.559983 H 0.901277 -1.842466 3.175601 H -1.438957 -2.176809 2.407210 H -2.590961 -0.307374 1.246121 Li 4.568747 -1.806889 1.936351 Li 3.872285 0.091255 5.758269 43 2_Li2_e C 0.209988 1.205302 1.737473 C 1.910138 2.721270 1.849324 C 2.791716 1.751623 2.446278 C 2.302774 0.452922 2.784001 N 2.314948 3.980239 1.630085 C 4.114066 2.112790 2.651054 C 4.555026 3.391402 2.341254 C 3.562569 4.318463 1.888598 C 5.913307 3.818344 2.444851 C 6.253784 5.140856 2.204623 C 5.124664 5.981216 1.888649 N 3.891343 5.612309 1.712725 N 5.314002 7.330600 1.751809 C 7.575605 5.787764 2.181446 C 7.666454 7.179434 1.938383 C 6.472781 8.005204 1.791707 H 4.467334 7.867534 1.605190 H 4.787830 1.376683 3.065047 C 8.911530 7.803511 1.826669 C 8.789143 5.107114 2.355091 C 10.012210 5.739329 2.251918 C 10.084048 7.096860 1.969844 H 11.039365 7.594113 1.871362 H 8.937694 8.865303 1.624915 H 8.798623 4.059154 2.582940 H 10.915574 5.160135 2.389436 S 6.456437 9.658632 1.675154 S 3.261379 -0.679202 3.651815 S 7.057397 2.525146 2.875701 S 7.672310 1.956658 0.961676 S 6.740677 -1.223000 0.930268 S 6.286385 0.657751 0.206135 C 0.971047 0.183702 2.394154 C 0.348733 -1.068211 2.610826 C -0.928135 -1.271792 2.184302 C -1.587724 -0.204722 1.534094 N -1.062623 0.968022 1.319499 N 0.659578 2.432793 1.500944 H 0.905749 -1.850009 3.110551 H -1.435010 -2.215413 2.327174 H -2.603980 -0.350283 1.180680 Li 4.709196 -1.634882 2.058328 Li 8.720419 -1.829691 -0.237225 40 2_Li0 C 0.235929 1.189224 1.786821 C 1.994551 2.652762 1.853941 C 2.867093 1.686239 2.466405 C 2.355594 0.367991 2.776562 N 2.412366 3.897093 1.556660 C 4.177352 2.051140 2.676217 C 4.636946 3.331347 2.309873 C 3.654798 4.234285 1.779618 C 5.973149 3.789838 2.447233 C 6.316792 5.101648 2.109341 C 5.177189 5.930357 1.741079 N 3.971233 5.520665 1.531789 N 5.343163 7.273383 1.588100 C 7.618018 5.765943 2.102544 C 7.674504 7.179594 1.982333 C 6.473336 7.979693 1.751617 H 4.497185 7.787118 1.367748 H 4.847689 1.336650 3.133084 C 8.896969 7.843955 2.028443 C 8.848243 5.094457 2.194347 C 10.051161 5.766831 2.214707 C 10.083930 7.152646 2.148465 H 11.023897 7.686180 2.172342 H 8.904113 8.921263 1.948643 H 8.892425 4.025312 2.251374 H 10.968655 5.199614 2.278968 S 6.423229 9.624069 1.640392 S 3.269223 -0.794527 3.529916 S 7.140195 2.575864 3.001013 S 7.523364 1.977187 1.001150 S 5.984392 0.986764 0.391362 C 0.982757 0.138442 2.382771 C 0.335490 -1.091650 2.561255 C -0.972706 -1.232297 2.173306 C -1.625266 -0.125356 1.604042 N -1.051892 1.033548 1.414525 N 0.738508 2.408752 1.544713 H 0.873971 -1.918088 3.004657 H -1.497312 -2.167982 2.299630 H -2.661067 -0.213004 1.294823 40 3_Li0 C 0.195238 1.225006 1.794426 C 1.915434 2.722274 1.900998 C 2.813473 1.735532 2.453418 C 2.324641 0.409129 2.763303 N 2.327478 3.977801 1.681248 C 4.135488 2.086980 2.634710 C 4.585909 3.376238 2.328132 C 3.586280 4.303877 1.893743 C 5.937761 3.813620 2.403550 C 6.278579 5.135701 2.123103 C 5.148399 5.966420 1.824137 N 3.912126 5.591894 1.688337 N 5.325878 7.314877 1.658604 C 7.590528 5.796393 2.108070 C 7.661328 7.206973 1.983385 C 6.464956 8.010984 1.762842 H 4.476814 7.834713 1.471451 H 4.813575 1.335289 3.014940 C 8.894330 7.864023 2.021291 C 8.814607 5.115851 2.185926 C 10.025126 5.777955 2.201882 C 10.073424 7.165392 2.142042 H 11.018680 7.689019 2.167868 H 8.905157 8.941742 1.937979 H 8.845085 4.046037 2.242664 H 10.937903 5.200596 2.261159 S 6.420297 9.662147 1.601696 S 3.282762 -0.744164 3.513635 S 7.098671 2.576482 2.923851 S 7.659285 1.825918 1.018346 S 6.225492 0.724952 0.311922 C 0.963081 0.171616 2.375354 C 0.340324 -1.078381 2.540954 C -0.955734 -1.258597 2.141680 C -1.625172 -0.157773 1.579549 N -1.091921 1.025072 1.413753 N 0.653825 2.461722 1.588802 H 0.905968 -1.888707 2.983150 H -1.458159 -2.209201 2.251393 H -2.655422 -0.270388 1.254736 41 3_Li1 C 0.231812 1.191146 1.732675 C 1.929967 2.705190 1.875406 C 2.800527 1.739713 2.497922 C 2.311435 0.430616 2.802759 N 2.340186 3.961833 1.647684 C 4.113886 2.113444 2.741203 C 4.570694 3.372244 2.377835 C 3.589471 4.295171 1.893774 C 5.936571 3.783284 2.432234 C 6.298559 5.085224 2.130604 C 5.170110 5.942038 1.848403 N 3.932192 5.583543 1.695961 N 5.373718 7.288015 1.720907 C 7.627821 5.711601 2.053770 C 7.725695 7.118371 1.924890 C 6.535674 7.955869 1.804361 H 4.532327 7.834852 1.580347 H 4.770663 1.404910 3.225271 C 8.974129 7.741832 1.862830 C 8.835325 4.999030 2.061139 C 10.061266 5.629706 1.979525 C 10.141537 7.013183 1.893498 H 11.099576 7.511359 1.835455 H 9.007511 8.818411 1.773234 H 8.845294 3.928353 2.129687 H 10.960915 5.029131 1.980136 S 6.527082 9.610295 1.731219 S 3.268802 -0.729565 3.632423 S 7.075504 2.496071 2.882345 S 7.436427 1.793002 0.928219 S 6.055522 0.534980 0.370293 C 0.986048 0.162783 2.385226 C 0.368705 -1.100732 2.548278 C -0.896449 -1.304635 2.086554 C -1.553037 -0.224664 1.455581 N -1.030924 0.956563 1.286174 N 0.684363 2.420649 1.512417 H 0.922328 -1.894205 3.032780 H -1.394633 -2.258489 2.186926 H -2.560577 -0.366402 1.077214 Li 5.039359 -1.154685 2.133510 41 2_Li1 C 0.243826 1.186124 1.753991 C 2.025532 2.612781 1.782522 C 2.886187 1.638367 2.381058 C 2.381490 0.340563 2.669297 N 2.449191 3.865738 1.509345 C 4.209778 2.006900 2.632046 C 4.666071 3.305652 2.291416 C 3.688384 4.208099 1.749254 C 5.997068 3.747687 2.434390 C 6.343718 5.068634 2.069423 C 5.201291 5.913937 1.738602 N 3.997791 5.501124 1.526762 N 5.379462 7.255988 1.618441 C 7.641936 5.692953 2.001361 C 7.722052 7.115260 1.942113 C 6.524354 7.942134 1.791601 H 4.536225 7.788331 1.434575 H 4.811013 1.380934 3.276875 C 8.957466 7.746255 1.971021 C 8.859761 4.982739 1.960422 C 10.075114 5.627691 1.947024 C 10.130785 7.015441 1.989877 H 11.084125 7.525531 2.006531 H 8.996398 8.825791 1.954049 H 8.877808 3.911680 1.923117 H 10.983073 5.043061 1.904267 S 6.506422 9.585984 1.763108 S 3.319038 -0.907571 3.314795 S 7.171186 2.551757 2.989160 S 7.319414 1.877567 0.992215 S 5.664840 0.809499 0.749096 C 0.991585 0.130904 2.353330 C 0.323959 -1.085970 2.576037 C -0.992011 -1.204854 2.217529 C -1.638841 -0.099077 1.626676 N -1.053959 1.044086 1.403905 N 0.759100 2.390851 1.488411 H 0.853361 -1.915756 3.024480 H -1.536582 -2.124488 2.376345 H -2.679503 -0.182139 1.334057 Li 5.544645 -1.045827 2.383959 44 3_Li3_b C 0.142538 1.228686 1.783628 C 1.876161 2.719583 1.895520 C 2.737948 1.749101 2.525534 C 2.242004 0.460304 2.811944 N 2.303277 3.972576 1.647676 C 4.059825 2.140864 2.781751 C 4.542315 3.384324 2.391095 C 3.554360 4.316354 1.896085 C 5.904669 3.789742 2.431550 C 6.259565 5.143835 2.160287 C 5.149194 5.962187 1.844775 N 3.893918 5.590408 1.677541 N 5.329512 7.310311 1.668992 C 7.564232 5.790641 2.155251 C 7.656320 7.196758 1.949214 C 6.473989 8.001343 1.738390 H 4.481330 7.831971 1.483537 H 4.710301 1.454740 3.300847 C 8.904307 7.839239 1.938562 C 8.790049 5.113765 2.341622 C 10.001741 5.763270 2.316864 C 10.071966 7.142864 2.115188 H 11.025813 7.652277 2.098313 H 8.923335 8.908847 1.780135 H 8.805455 4.055380 2.522580 H 10.907710 5.188840 2.460517 S 6.437016 9.668339 1.563877 S 3.187630 -0.762563 3.599395 S 7.049117 2.501074 2.797835 S 7.698468 1.905331 0.890189 S 6.873303 -1.272319 1.068884 S 6.354713 0.540906 0.161431 C 0.893022 0.199335 2.428463 C 0.259863 -1.042833 2.622490 C -1.029935 -1.226954 2.197579 C -1.679353 -0.150486 1.573292 N -1.129219 1.021146 1.370836 N 0.629938 2.449824 1.538322 H 0.807939 -1.843531 3.101786 H -1.541644 -2.170196 2.328819 H -2.700944 -0.271452 1.225398 Li 5.386412 -0.672954 2.830356 Li 9.174368 -1.451281 0.395655 Li 5.828953 -2.967144 -0.302286 44 3_Li3_m C 0.170355 1.214279 1.767953 C 1.893927 2.716277 1.901089 C 2.778090 1.726265 2.463579 C 2.278141 0.443373 2.769056 N 2.306354 3.983348 1.708435 C 4.117914 2.093625 2.663701 C 4.570140 3.371312 2.358818 C 3.561446 4.321415 1.942659 C 5.926090 3.805365 2.425017 C 6.261126 5.169108 2.180184 C 5.138907 5.984143 1.905337 N 3.881501 5.608777 1.772947 N 5.307551 7.335253 1.742121 C 7.558428 5.828326 2.169575 C 7.641431 7.233151 1.951712 C 6.451334 8.030546 1.765157 H 4.451803 7.853126 1.585611 H 4.796033 1.345288 3.047799 C 8.886097 7.881175 1.905798 C 8.790873 5.165058 2.356004 C 9.998590 5.819999 2.306906 C 10.060689 7.194428 2.072480 H 11.011824 7.707334 2.026286 H 8.895462 8.948104 1.730253 H 8.815527 4.110669 2.554173 H 10.908106 5.251861 2.451742 S 6.399951 9.695458 1.579668 S 3.218206 -0.742009 3.622660 S 7.080975 2.547525 2.810265 S 7.770684 1.953579 0.905595 S 6.890763 -1.173306 0.996155 S 6.394701 0.652375 0.106466 C 0.932135 0.177170 2.387177 C 0.308099 -1.072139 2.570760 C -0.981259 -1.260036 2.148102 C -1.640137 -0.178003 1.541751 N -1.102176 1.002237 1.358710 N 0.641080 2.449595 1.560631 H 0.866006 -1.871660 3.040825 H -1.486517 -2.207741 2.268631 H -2.661134 -0.302399 1.194400 Li 4.836000 -1.565128 2.176370 Li 7.518649 -2.363576 -0.984648 Li 9.011925 -0.206549 1.768600 44 3_Li3_o C 0.185689 1.217121 1.763664 C 1.908370 2.728204 1.887959 C 2.801369 1.730356 2.434160 C 2.283384 0.471461 2.777684 N 2.319094 3.993988 1.700611 C 4.151695 2.082643 2.586129 C 4.594559 3.381377 2.322816 C 3.578383 4.331833 1.930357 C 5.939822 3.815172 2.396047 C 6.277501 5.172614 2.156688 C 5.155767 5.992548 1.890057 N 3.898048 5.617298 1.766269 N 5.324688 7.344807 1.730757 C 7.580587 5.828591 2.141684 C 7.659853 7.236028 1.956135 C 6.469191 8.037578 1.772449 H 4.470221 7.864432 1.574867 H 4.868724 1.306933 2.819916 C 8.901681 7.887221 1.927551 C 8.813542 5.157681 2.283800 C 10.021290 5.815450 2.245519 C 10.078323 7.196866 2.066633 H 11.028287 7.712589 2.034958 H 8.909515 8.958911 1.784083 H 8.838323 4.096079 2.436537 H 10.932782 5.242392 2.355023 S 6.430038 9.701918 1.604021 S 3.227425 -0.682524 3.705514 S 7.092075 2.557976 2.854572 S 7.789749 1.898725 0.996827 S 6.695258 -1.220665 1.009700 S 6.392848 0.647502 0.173288 C 0.944201 0.189328 2.404007 C 0.315660 -1.049860 2.621136 C -0.971425 -1.244259 2.191356 C -1.621819 -0.179679 1.550207 N -1.079494 0.997933 1.347596 N 0.657022 2.454577 1.556529 H 0.860913 -1.839885 3.120890 H -1.478842 -2.187719 2.336403 H -2.638783 -0.311327 1.193673 Li 4.661942 -1.663184 2.110685 Li 8.503183 -1.914180 -0.318375 Li 4.208524 0.989320 5.076399 44 3_Li3_e C 0.128856 1.228513 1.809737 C 1.868171 2.704423 1.966408 C 2.739281 1.699723 2.519354 C 2.229698 0.412537 2.792570 N 2.300448 3.966468 1.770815 C 4.081070 2.050645 2.734802 C 4.547145 3.325584 2.444883 C 3.557314 4.283791 2.002414 C 5.905749 3.742748 2.543392 C 6.264137 5.098266 2.269525 C 5.163600 5.918294 1.915333 N 3.905201 5.560988 1.785649 N 5.367751 7.249751 1.657278 C 7.569147 5.740489 2.287939 C 7.693329 7.121459 1.944319 C 6.529327 7.916736 1.621385 H 4.527962 7.768973 1.430820 H 4.748529 1.293690 3.120055 C 8.946835 7.747337 1.941154 C 8.781331 5.081413 2.617311 C 10.004727 5.715762 2.571869 C 10.100146 7.064068 2.236108 H 11.058283 7.564095 2.217230 H 8.985158 8.799703 1.693331 H 8.769673 4.066006 2.971860 H 10.893063 5.151376 2.822407 S 6.529591 9.544396 1.233447 S 3.179873 -0.812509 3.576515 S 7.041395 2.477922 2.961600 S 7.918125 1.990415 1.103177 S 6.826829 -1.064048 0.983854 S 6.592798 0.778460 0.084748 C 0.879974 0.172872 2.409123 C 0.244027 -1.074171 2.565082 C -1.046085 -1.240247 2.139404 C -1.694640 -0.140159 1.552963 N -1.144784 1.036836 1.393068 N 0.613122 2.460783 1.621732 H 0.794660 -1.889026 3.016840 H -1.560768 -2.185546 2.240379 H -2.716520 -0.248026 1.201861 Li 4.661525 -1.398291 1.882525 Li 8.328662 -2.126172 -0.504956 Li 8.176776 4.378987 0.238748 45 4_Li4 C 0.074751 1.252553 1.784429 C 1.838052 2.731989 1.901322 C 2.665685 1.771143 2.608110 C 2.130288 0.518322 2.871181 N 2.294049 3.966417 1.625519 C 3.987506 2.169889 2.925045 C 4.519870 3.358641 2.425527 C 3.553870 4.300567 1.886136 C 5.889207 3.716668 2.402339 C 6.269293 5.084892 2.116738 C 5.184252 5.915434 1.816427 N 3.911171 5.555958 1.649450 N 5.373356 7.264495 1.659793 C 7.570650 5.712415 2.107453 C 7.689841 7.121730 1.898623 C 6.524331 7.942137 1.714899 H 4.527419 7.796334 1.496043 H 4.557111 1.595239 3.646277 C 8.954846 7.738024 1.865214 C 8.791351 5.016239 2.293169 C 10.011641 5.641730 2.249266 C 10.108980 7.021109 2.027635 H 11.073896 7.508355 1.989081 H 8.988932 8.806665 1.700045 H 8.782636 3.958302 2.483069 H 10.907936 5.051010 2.389922 S 6.495453 9.625292 1.572494 S 6.998536 2.410120 2.682135 S 7.740670 1.837050 0.754263 S 6.572107 -1.221286 1.170751 S 6.348194 0.505633 0.021076 C 0.790340 0.238391 2.492074 C 0.116041 -0.965663 2.745402 C -1.170897 -1.145042 2.288104 C -1.772120 -0.098798 1.585603 N -1.181614 1.054632 1.348073 N 0.607537 2.455919 1.507228 H 0.598552 -1.744999 3.323759 H -1.710112 -2.064439 2.469365 H -2.783251 -0.212030 1.207580 S 3.169212 -0.730842 3.590800 Li 5.086138 0.195604 2.318879 Li 2.872751 -0.309137 5.892010 Li 2.862833 -2.716709 2.373886 Li 6.452380 -2.892152 -0.493038 41 3_Li1 C 0.174638 1.235922 1.798660 C 1.911962 2.712555 1.832754 C 2.807255 1.717393 2.366095 C 2.331618 0.394536 2.625167 N 2.327950 3.967196 1.602442 C 4.124620 2.084056 2.596109 C 4.573686 3.359388 2.280507 C 3.586742 4.288516 1.817481 C 5.934340 3.781480 2.363847 C 6.291403 5.085805 2.066009 C 5.163757 5.939228 1.772840 N 3.926919 5.577524 1.615955 N 5.366310 7.286627 1.643926 C 7.616083 5.717713 2.026546 C 7.709507 7.128674 1.949172 C 6.519707 7.960881 1.787452 H 4.527207 7.830160 1.475390 H 4.786295 1.354699 3.040238 C 8.956133 7.758598 1.969455 C 8.824152 5.007809 2.031201 C 10.048810 5.645065 2.030228 C 10.124247 7.031580 2.022094 H 11.080640 7.535272 2.035372 H 8.988730 8.838319 1.926294 H 8.835665 3.935294 2.035680 H 10.950617 5.047924 2.033684 S 6.506726 9.615584 1.727595 S 3.328430 -0.827465 3.301374 S 7.070138 2.522565 2.894491 S 7.503107 1.719860 0.981836 S 5.998394 0.696210 0.304629 C 0.968938 0.165241 2.321160 C 0.346317 -1.092683 2.500082 C -0.969931 -1.246523 2.187687 C -1.668438 -0.124094 1.689689 N -1.138551 1.050699 1.500301 N 0.634849 2.460565 1.566848 H 0.930676 -1.918334 2.883679 H -1.479190 -2.191411 2.310136 H -2.719821 -0.225176 1.438723 Li 5.151501 -1.274482 1.889060 41 4_Li1 C 0.188783 1.231114 1.801227 C 1.921538 2.715565 1.833080 C 2.821833 1.720248 2.357186 C 2.355860 0.394200 2.613191 N 2.330258 3.971476 1.600810 C 4.140527 2.091303 2.574816 C 4.580816 3.375901 2.275120 C 3.589977 4.300739 1.814934 C 5.940517 3.794148 2.370785 C 6.285566 5.105180 2.064384 C 5.164991 5.950746 1.768774 N 3.923471 5.590620 1.617057 N 5.369558 7.300975 1.640852 C 7.609815 5.733091 2.029723 C 7.709923 7.142260 1.952532 C 6.523097 7.972528 1.785468 H 4.532512 7.846762 1.473755 H 4.812071 1.373473 3.018441 C 8.960281 7.767215 1.972926 C 8.814198 5.014707 2.029235 C 10.040891 5.647038 2.030487 C 10.123694 7.034593 2.026601 H 11.083590 7.532321 2.038581 H 8.997723 8.846818 1.927110 H 8.806321 3.941297 2.021337 H 10.940972 5.046754 2.028355 S 6.513740 9.630838 1.721232 S 3.360722 -0.839349 3.247507 S 7.066778 2.534804 2.898388 S 7.510442 1.616880 1.046928 S 5.854253 0.674968 0.314970 C 0.986355 0.162794 2.320750 C 0.367719 -1.094715 2.501282 C -0.949949 -1.254876 2.190960 C -1.651844 -0.136191 1.694427 N -1.124710 1.040712 1.504715 N 0.643858 2.458432 1.569488 H 0.956018 -1.917971 2.884737 H -1.455626 -2.201656 2.315872 H -2.703619 -0.239541 1.444789 Li 5.294790 -1.021558 1.844960 42 4_Li2_b C 0.215937 1.200533 1.722890 C 1.932407 2.698555 1.825698 C 2.812558 1.718013 2.407002 C 2.312910 0.423627 2.742387 N 2.340379 3.955859 1.612290 C 4.145824 2.063265 2.584986 C 4.588112 3.348740 2.291164 C 3.594594 4.283721 1.855190 C 5.949420 3.768513 2.375526 C 6.293620 5.085017 2.092096 C 5.167547 5.933644 1.815773 N 3.924239 5.576275 1.678921 N 5.366096 7.283568 1.686759 C 7.617346 5.721193 2.057344 C 7.711374 7.130660 1.950056 C 6.520277 7.959250 1.796675 H 4.523445 7.825376 1.535713 H 4.823491 1.315684 2.967537 C 8.958409 7.762555 1.943361 C 8.828378 5.014124 2.093991 C 10.051510 5.653662 2.072985 C 10.127316 7.039472 2.010626 H 11.084216 7.542702 1.998918 H 8.988223 8.840755 1.869218 H 8.832582 3.942258 2.139757 H 10.954771 5.058523 2.100619 S 6.500668 9.617321 1.720366 S 3.309339 -0.730382 3.531027 S 7.080990 2.497414 2.862516 S 7.575165 1.745462 0.947719 S 5.921249 0.817457 0.174198 C 0.957192 0.183362 2.406692 C 0.285206 -1.023245 2.709496 C -0.995786 -1.216447 2.287377 C -1.611516 -0.178266 1.555336 N -1.053288 0.969227 1.292739 N 0.681765 2.418038 1.469750 H 0.792416 -1.779811 3.294359 H -1.536990 -2.126778 2.502262 H -2.623049 -0.319200 1.186926 Li 7.140253 -0.826911 1.201911 Li 3.204138 -2.709723 2.269834 42 4_Li2_m C 0.172758 1.270377 1.862520 C 1.905986 2.751619 1.907692 C 2.823219 1.740906 2.373113 C 2.355034 0.408278 2.607381 N 2.308332 4.013688 1.708386 C 4.144653 2.110369 2.568918 C 4.577264 3.401918 2.297133 C 3.571542 4.337082 1.895543 C 5.936358 3.831992 2.376646 C 6.271670 5.155052 2.125126 C 5.135646 5.996933 1.843644 N 3.896854 5.630000 1.710599 N 5.320433 7.345704 1.695864 C 7.590103 5.810398 2.101335 C 7.666363 7.218574 1.963568 C 6.469291 8.032603 1.779628 H 4.472214 7.875403 1.532099 H 4.834159 1.378947 2.960647 C 8.903264 7.868768 1.962484 C 8.812203 5.127010 2.184580 C 10.026352 5.783795 2.169153 C 10.082168 7.167422 2.069556 H 11.030783 7.686214 2.063044 H 8.918096 8.945118 1.863262 H 8.838914 4.058185 2.270405 H 10.936629 5.202976 2.234365 S 6.438494 9.684567 1.643288 S 3.353387 -0.837707 3.222379 S 7.100730 2.555135 2.807314 S 7.588594 1.892850 0.898505 S 6.297147 0.377577 0.314467 C 0.983755 0.184739 2.323848 C 0.369328 -1.081658 2.462717 C -0.953566 -1.231037 2.173345 C -1.668335 -0.093420 1.739613 N -1.147029 1.091038 1.587652 N 0.622041 2.505334 1.669404 H 0.965022 -1.920857 2.796458 H -1.453964 -2.184332 2.265766 H -2.724849 -0.189278 1.508307 Li 5.443933 -0.930746 2.125997 Li 8.422553 -0.671799 0.472225 42 4_Li2_e C 0.082159 1.295314 2.064324 C 1.849405 2.734873 1.972384 C 2.777178 1.686490 2.315014 C 2.313991 0.340475 2.467285 N 2.271482 3.986367 1.750146 C 4.105173 2.031586 2.494692 C 4.546527 3.330758 2.272213 C 3.552882 4.278052 1.867727 C 5.906316 3.745689 2.388765 C 6.265057 5.056631 2.105454 C 5.165205 5.880666 1.677308 N 3.914058 5.540555 1.576409 N 5.403596 7.178953 1.310384 C 7.583671 5.704059 2.169186 C 7.721804 7.053269 1.760785 C 6.575830 7.830135 1.301426 H 4.583439 7.693870 1.012581 H 4.793284 1.274085 2.836293 C 8.968205 7.684755 1.800624 C 8.745041 5.068918 2.632752 C 9.966543 5.710021 2.673003 C 10.090689 7.026309 2.247031 H 11.047350 7.529712 2.270885 H 9.034268 8.713621 1.475432 H 8.707264 4.056927 2.989984 H 10.829271 5.171919 3.042517 S 6.622063 9.409207 0.795107 S 3.370202 -0.970367 2.773176 S 7.020066 2.437762 2.862554 S 7.777785 1.874256 1.021787 S 6.217943 0.960871 0.002095 C 0.911548 0.165520 2.359270 C 0.282704 -1.090854 2.517791 C -1.071658 -1.191436 2.407784 C -1.800509 -0.015785 2.126199 N -1.266975 1.161339 1.957886 N 0.541277 2.525713 1.859717 H 0.891660 -1.960346 2.727219 H -1.585931 -2.134464 2.525853 H -2.881106 -0.073007 2.036679 Li 7.358863 0.075371 -1.889135 Li 5.240189 -0.808897 1.291784 39 4_Li0 C 0.232783 1.227707 1.832127 C 1.977668 2.719519 1.858768 C 2.894192 1.723332 2.346374 C 2.409987 0.393416 2.648767 N 2.372659 3.984238 1.644301 C 4.216935 2.063159 2.486979 C 4.650216 3.358841 2.178493 C 3.627956 4.316013 1.832192 C 6.000544 3.810809 2.233799 C 6.318696 5.146142 2.061366 C 5.172068 5.992741 1.813194 N 3.939862 5.613055 1.677678 N 5.351639 7.338813 1.696127 C 7.629071 5.803286 2.083399 C 7.707606 7.206517 1.914890 C 6.507501 8.023826 1.762563 H 4.501776 7.872993 1.557922 H 4.884508 1.302739 2.861711 C 8.948064 7.845404 1.883152 C 8.840717 5.119455 2.241360 C 10.060845 5.761619 2.188685 C 10.122158 7.136934 2.008395 H 11.074047 7.648491 1.977632 H 8.973044 8.917851 1.751859 H 8.867289 4.057300 2.416955 H 10.966310 5.181878 2.303825 S 6.473416 9.672540 1.671962 S 3.401691 -0.762698 3.313151 S 7.151067 2.557799 2.755589 S 7.130745 1.238257 1.324688 C 1.025689 0.155898 2.334235 C 0.408791 -1.093301 2.499983 C -0.915339 -1.233798 2.180225 C -1.615783 -0.108781 1.705066 N -1.075656 1.069226 1.537430 N 0.705416 2.464063 1.617541 H 0.983589 -1.929909 2.873929 H -1.423521 -2.181179 2.288289 H -2.667222 -0.201599 1.456525 39 5_Li0 C 0.196334 1.231513 1.796507 C 1.938687 2.706721 1.780463 C 2.853729 1.714326 2.293331 C 2.380798 0.379788 2.592338 N 2.346749 3.962323 1.546033 C 4.171964 2.077006 2.478203 C 4.606399 3.370032 2.183812 C 3.604151 4.296730 1.748350 C 5.947787 3.823676 2.280288 C 6.277273 5.130887 1.970716 C 5.145868 5.977330 1.719502 N 3.912787 5.599422 1.578420 N 5.341616 7.332732 1.655956 C 7.596484 5.757814 1.902505 C 7.690793 7.166848 1.930464 C 6.493209 7.999745 1.849323 H 4.500374 7.883848 1.532842 H 4.847808 1.320692 2.856072 C 8.943250 7.785306 1.950322 C 8.788009 5.035243 1.759175 C 10.017679 5.662758 1.761069 C 10.102998 7.044387 1.890110 H 11.065131 7.537316 1.906302 H 8.987934 8.864860 1.991346 H 8.773033 3.971052 1.604157 H 10.914546 5.068376 1.648724 S 6.476659 9.654806 1.917188 S 3.394122 -0.813591 3.195546 S 7.133735 2.694424 2.992421 S 7.520028 1.363222 1.593483 C 0.987240 0.169856 2.328821 C 0.349832 -1.059295 2.580386 C -0.982675 -1.210661 2.311289 C -1.669924 -0.107357 1.775893 N -1.121347 1.052598 1.526806 N 0.661104 2.454725 1.531263 H 0.933485 -1.873762 2.989645 H -1.500900 -2.140581 2.496480 H -2.726841 -0.199397 1.545766 40 5_Li1 C 0.219087 1.252332 1.801117 C 1.946937 2.740426 1.829525 C 2.856202 1.747375 2.339355 C 2.386785 0.424903 2.610475 N 2.353004 3.997683 1.605712 C 4.177926 2.113711 2.543146 C 4.612600 3.394880 2.237255 C 3.613592 4.322760 1.801451 C 5.964494 3.839512 2.326867 C 6.302737 5.149044 2.058331 C 5.169894 5.992763 1.758911 N 3.938799 5.616434 1.604585 N 5.365609 7.340674 1.627067 C 7.624684 5.786130 2.035690 C 7.709902 7.194874 1.953538 C 6.516180 8.019339 1.777968 H 4.525875 7.880626 1.455064 H 4.843888 1.370339 2.959125 C 8.953413 7.829882 1.983240 C 8.832930 5.077928 2.061378 C 10.054448 5.720353 2.083216 C 10.122299 7.107046 2.065526 H 11.077342 7.613698 2.089455 H 8.984496 8.908978 1.927085 H 8.852139 4.004656 2.038027 H 10.959028 5.127945 2.103837 S 6.500617 9.672915 1.717225 S 3.410185 -0.778254 3.286071 S 7.136191 2.593104 2.840983 S 7.308841 1.456969 1.242515 C 1.022275 0.189355 2.330737 C 0.401269 -1.064515 2.547810 C -0.916925 -1.225275 2.249120 C -1.618829 -0.116189 1.723963 N -1.095219 1.056711 1.509093 N 0.670534 2.478717 1.565956 H 0.990602 -1.879195 2.946950 H -1.425494 -2.166733 2.398011 H -2.669561 -0.228216 1.475683 Li 4.999669 -1.411359 1.678413 43 5_Li3_b C 0.071595 1.324506 2.120467 C 1.842270 2.781760 2.093554 C 2.788793 1.702189 2.282718 C 2.326696 0.371176 2.278070 N 2.260558 4.049172 1.944148 C 4.141255 2.051575 2.433493 C 4.574042 3.369754 2.288676 C 3.550305 4.345565 1.990776 C 5.918262 3.792765 2.387686 C 6.255281 5.153870 2.174598 C 5.160465 5.959852 1.788769 N 3.891624 5.607509 1.723441 N 5.379407 7.259452 1.406192 C 7.551232 5.812609 2.252336 C 7.701840 7.132522 1.748423 C 6.556236 7.889006 1.285676 H 4.549510 7.766749 1.124014 H 4.848000 1.290431 2.725938 C 8.961418 7.749580 1.733220 C 8.696672 5.230210 2.831143 C 9.918621 5.863028 2.825555 C 10.069459 7.123200 2.245708 H 11.034230 7.611438 2.226911 H 9.037112 8.745892 1.319793 H 8.633471 4.269971 3.309877 H 10.767081 5.371970 3.283781 S 6.594915 9.444622 0.670571 S 3.408436 -0.999641 2.213608 S 7.108647 2.517743 2.699915 S 7.651828 1.893978 0.808770 S 6.498846 0.201310 0.373657 C 0.916065 0.178165 2.226052 C 0.301808 -1.086695 2.264140 C -1.065091 -1.181924 2.211879 C -1.805837 0.005091 2.114961 N -1.272230 1.202273 2.069533 N 0.537691 2.578270 2.036794 H 0.917243 -1.973579 2.336742 H -1.568481 -2.138144 2.244084 H -2.889687 -0.042377 2.072215 Li 7.213967 -0.512005 -1.802743 Li 5.829115 -0.915227 2.441220 Li 4.100512 0.582977 0.410101 43 5_Li3_m C 0.059343 1.289816 2.068796 C 1.849056 2.711920 1.997104 C 2.759535 1.659211 2.363257 C 2.285711 0.336526 2.492474 N 2.294945 3.961236 1.757299 C 4.103635 2.002785 2.556494 C 4.573204 3.280819 2.284168 C 3.579112 4.245845 1.862292 C 5.933873 3.686462 2.382402 C 6.302325 5.026168 2.056264 C 5.215469 5.836509 1.648533 N 3.946052 5.497565 1.556193 N 5.440189 7.143272 1.297540 C 7.603892 5.664572 2.087087 C 7.747089 7.027902 1.695029 C 6.603389 7.806385 1.277291 H 4.610674 7.652855 1.016768 H 4.772646 1.244639 2.934699 C 9.002551 7.650868 1.723902 C 8.794823 5.014743 2.501327 C 10.020207 5.649089 2.506809 C 10.135793 6.982135 2.113367 H 11.093806 7.482432 2.125467 H 9.058156 8.689215 1.425804 H 8.752030 4.015706 2.905349 H 10.891055 5.101523 2.843365 S 6.625077 9.409649 0.796142 S 3.348353 -1.002123 2.783835 S 7.028111 2.412661 2.891257 S 7.835011 1.672864 1.081237 S 6.239199 1.119117 -0.117603 C 0.878475 0.157928 2.361239 C 0.243076 -1.089858 2.498423 C -1.117647 -1.182618 2.373993 C -1.834417 -0.006087 2.101874 N -1.283270 1.172135 1.951255 N 0.544394 2.521166 1.873138 H 0.845764 -1.964725 2.704766 H -1.635660 -2.126037 2.478431 H -2.914703 -0.050030 2.001862 Li 7.286358 -0.293306 -1.733284 Li 5.028386 -0.519934 1.187002 Li 8.887932 3.816340 0.372801 43 5_Li3_o C 0.012998 1.338872 2.029813 C 1.803745 2.772990 2.008548 C 2.713303 1.715225 2.393009 C 2.222227 0.406444 2.523781 N 2.247336 4.020686 1.783352 C 4.054525 2.057349 2.592593 C 4.525905 3.342706 2.322010 C 3.535792 4.305721 1.898859 C 5.879961 3.740342 2.406586 C 6.256584 5.074155 2.104740 C 5.179326 5.884224 1.684482 N 3.907951 5.548260 1.588684 N 5.411555 7.182875 1.312067 C 7.564683 5.709190 2.162213 C 7.717299 7.057508 1.736769 C 6.581120 7.831315 1.283928 H 4.588099 7.693452 1.017594 H 4.728258 1.302673 2.965302 C 8.973807 7.681804 1.772111 C 8.727448 5.077417 2.648520 C 9.947040 5.712120 2.684709 C 10.086347 7.025419 2.233324 H 11.047796 7.519949 2.256190 H 9.042311 8.706201 1.431791 H 8.678097 4.071827 3.024120 H 10.804616 5.178125 3.072666 S 6.616688 9.423785 0.765166 S 3.285960 -0.959088 2.833774 S 6.997542 2.434986 2.837171 S 7.799265 1.900987 1.004673 S 6.276413 0.933704 -0.040749 C 0.826594 0.209792 2.356013 C 0.188815 -1.037234 2.490782 C -1.169201 -1.131062 2.324065 C -1.877520 0.036762 2.010187 N -1.321107 1.216613 1.866842 N 0.505616 2.571932 1.849497 H 0.781100 -1.911297 2.728069 H -1.689202 -2.073490 2.426255 H -2.953176 -0.010688 1.870702 Li 7.499011 -0.218302 -1.713002 Li 5.211458 -0.610288 1.443603 Li 3.444676 -0.966082 5.178982 40 6_Li1 C 0.091691 1.337278 2.023360 C 1.846246 2.793470 1.941574 C 2.775558 1.755875 2.308812 C 2.334541 0.397921 2.408416 N 2.264123 4.046993 1.722193 C 4.086648 2.123770 2.555107 C 4.529465 3.412408 2.298704 C 3.544270 4.344852 1.855976 C 5.894921 3.813977 2.431372 C 6.254406 5.120695 2.125329 C 5.154164 5.950345 1.699110 N 3.904672 5.611928 1.575803 N 5.393800 7.254892 1.350898 C 7.584134 5.756859 2.142901 C 7.719870 7.110276 1.747616 C 6.569702 7.897535 1.319983 H 4.574356 7.771337 1.054021 H 4.761761 1.398500 2.985059 C 8.972364 7.731657 1.747682 C 8.763377 5.097539 2.522438 C 9.993583 5.723481 2.506150 C 10.109163 7.052555 2.118765 H 11.070604 7.547547 2.109618 H 9.032342 8.767275 1.442055 H 8.724488 4.070819 2.837755 H 10.870452 5.164096 2.804497 S 6.620784 9.476151 0.808201 S 3.420810 -0.902745 2.623267 S 7.003188 2.535539 2.996156 S 7.194568 1.336224 1.303005 C 0.933199 0.209638 2.294376 C 0.318313 -1.055676 2.422241 C -1.037340 -1.164378 2.330892 C -1.780714 0.011967 2.096443 N -1.258635 1.196030 1.939988 N 0.540162 2.571582 1.816943 H 0.936759 -1.924973 2.601126 H -1.541687 -2.114345 2.433822 H -2.863451 -0.050937 2.031804 Li 5.485212 -0.296222 1.500970 41 6_Li2 C 0.111582 1.308957 1.995638 C 1.873529 2.751623 1.881315 C 2.801189 1.713209 2.256085 C 2.350624 0.358605 2.381558 N 2.295964 4.000326 1.639402 C 4.110339 2.083325 2.501295 C 4.556116 3.371407 2.232716 C 3.574111 4.299092 1.770835 C 5.917225 3.785105 2.380461 C 6.284917 5.083252 2.049312 C 5.182697 5.910200 1.614538 N 3.937285 5.564102 1.482849 N 5.417312 7.217264 1.279416 C 7.612791 5.723240 2.068218 C 7.737669 7.090119 1.717780 C 6.585818 7.875878 1.289094 H 4.597442 7.730699 0.978090 H 4.779748 1.360726 2.941556 C 8.982699 7.724055 1.755781 C 8.798285 5.054535 2.406367 C 10.021322 5.694202 2.431274 C 10.122452 7.043013 2.116542 H 11.077262 7.549816 2.144965 H 9.035664 8.770317 1.489520 H 8.775286 4.011204 2.661700 H 10.902862 5.129124 2.702847 S 6.627211 9.462999 0.811361 S 3.409143 -0.954135 2.625033 S 7.015628 2.540764 3.022795 S 7.205172 1.229114 1.399058 C 0.946506 0.179956 2.275476 C 0.321911 -1.078511 2.427621 C -1.034360 -1.181029 2.340771 C -1.769338 -0.003336 2.089680 N -1.238816 1.175195 1.918607 N 0.566871 2.538652 1.772316 H 0.934008 -1.949819 2.619559 H -1.544477 -2.126524 2.458725 H -2.851853 -0.058754 2.026512 Li 6.209130 2.302750 -0.441462 Li 5.669032 -0.580147 1.872547 42 7_Li3 C 0.097044 1.290989 1.991221 C 1.871355 2.743036 1.900821 C 2.794113 1.697631 2.287068 C 2.332338 0.380142 2.413023 N 2.303142 3.992924 1.648056 C 4.127850 2.063399 2.504024 C 4.581199 3.351936 2.228078 C 3.587920 4.293989 1.770678 C 5.933220 3.762293 2.361999 C 6.301177 5.091622 2.023814 C 5.213476 5.897864 1.606183 N 3.949121 5.546473 1.479426 N 5.433759 7.211379 1.274179 C 7.610989 5.730624 2.049577 C 7.738366 7.102952 1.703908 C 6.592573 7.880600 1.287246 H 4.608033 7.719480 0.981641 H 4.797255 1.343778 2.948469 C 8.987164 7.737664 1.743818 C 8.802786 5.062664 2.392774 C 10.019631 5.703361 2.419044 C 10.122644 7.057170 2.100719 H 11.079065 7.561605 2.127455 H 9.035763 8.785039 1.479880 H 8.775528 4.018060 2.645151 H 10.903594 5.141381 2.690841 S 6.618454 9.487681 0.822598 S 3.427150 -0.975289 2.652660 S 7.026442 2.532086 3.013758 S 7.280502 1.193898 1.398091 C 0.934471 0.171298 2.285980 C 0.316323 -1.083316 2.444254 C -1.044616 -1.194720 2.334285 C -1.778940 -0.030098 2.061799 N -1.244547 1.156021 1.894569 N 0.571765 2.525239 1.777352 H 0.928166 -1.950230 2.656406 H -1.548431 -2.143784 2.453703 H -2.859503 -0.088111 1.977279 Li 6.141957 2.495176 -0.182976 Li 5.515651 -0.430175 1.594960 Li 3.847612 -1.149104 4.964376 40 8_Li2 C 0.078896 1.289066 1.960489 C 1.821884 2.756275 1.891899 C 2.725740 1.744229 2.361104 C 2.299077 0.393471 2.525212 N 2.253703 4.000028 1.635646 C 4.033893 2.121599 2.600755 C 4.510418 3.358880 2.227677 C 3.533597 4.299120 1.774987 C 5.909729 3.685310 2.248168 C 6.247601 5.028752 2.024677 C 5.162777 5.875712 1.624418 N 3.905159 5.558862 1.478062 N 5.432185 7.186006 1.307023 C 7.570838 5.644320 2.093411 C 7.760745 6.974434 1.650773 C 6.624400 7.800682 1.264837 H 4.620900 7.734367 1.048736 H 4.670901 1.452499 3.159356 C 9.039227 7.539863 1.639419 C 8.695192 4.996882 2.636410 C 9.950597 5.574814 2.624161 C 10.138547 6.844274 2.088975 H 11.119985 7.295561 2.059652 H 9.147447 8.553036 1.278171 H 8.576509 4.045299 3.130097 H 10.784468 5.034382 3.051951 S 6.704214 9.404667 0.836120 S 3.415328 -0.861544 2.837686 S 7.005197 2.344218 2.439474 C 0.907148 0.185536 2.349952 C 0.294137 -1.074244 2.524334 C -1.051980 -1.204678 2.351406 C -1.782109 -0.053460 1.986717 N -1.259608 1.125140 1.793976 N 0.525706 2.517873 1.712128 H 0.907612 -1.921613 2.801914 H -1.556060 -2.150922 2.484612 H -2.856315 -0.132183 1.848812 Li 8.773878 2.871270 0.909077 Li 5.649871 0.088703 2.051832 41 9_Li3 C 0.076473 1.272759 1.983279 C 1.820131 2.771246 1.972261 C 2.730217 1.753088 2.448865 C 2.295962 0.428318 2.567505 N 2.249950 4.020257 1.719390 C 4.047932 2.137900 2.706545 C 4.520960 3.390431 2.309835 C 3.538633 4.329374 1.850229 C 5.896807 3.699010 2.259050 C 6.249233 5.054954 2.025382 C 5.182768 5.889284 1.623510 N 3.909623 5.570537 1.505821 N 5.458005 7.189892 1.274231 C 7.561542 5.657623 2.107515 C 7.774717 6.977216 1.633490 C 6.652919 7.793321 1.213646 H 4.650684 7.736889 1.002564 H 4.676326 1.498028 3.313313 C 9.065913 7.525642 1.621882 C 8.673973 5.011580 2.695478 C 9.933444 5.573777 2.680224 C 10.146550 6.827461 2.102629 H 11.137234 7.261242 2.075567 H 9.191748 8.526551 1.231699 H 8.529308 4.081398 3.228179 H 10.754218 5.042849 3.143721 S 6.744011 9.393227 0.723364 S 3.465353 -0.861070 2.821069 S 7.010294 2.341177 2.330205 C 0.913087 0.176850 2.371161 C 0.318107 -1.086856 2.520687 C -1.032945 -1.230068 2.316965 C -1.767200 -0.095994 1.950925 N -1.245457 1.099416 1.786135 N 0.535843 2.516902 1.765936 H 0.934394 -1.932547 2.798260 H -1.526245 -2.185868 2.429269 H -2.837098 -0.182178 1.782862 Li 8.824417 3.194843 1.047532 Li 5.481859 0.368201 1.877059 Li 3.540471 -0.970539 5.163499 39 10_Li2 C 0.163648 1.221535 1.857165 C 1.911389 2.685834 1.832737 C 2.824107 1.640271 2.222376 C 2.404646 0.301043 2.412530 N 2.322191 3.945739 1.627877 C 4.157642 2.013534 2.426852 C 4.588317 3.313325 2.238753 C 3.592937 4.256668 1.810067 C 5.960008 3.733553 2.444818 C 6.279413 5.051945 2.083557 C 5.169777 5.889404 1.750502 N 3.919952 5.548733 1.609420 N 5.379350 7.240344 1.602097 C 7.599324 5.684170 2.060248 C 7.709504 7.090848 1.947311 C 6.525545 7.917146 1.763477 H 4.541719 7.781931 1.427759 H 4.868013 1.260731 2.744967 C 8.963808 7.710841 1.949207 C 8.801531 4.960088 2.088894 C 10.031197 5.585264 2.058134 C 10.123138 6.973054 2.010537 H 11.086426 7.464598 2.001792 H 9.005306 8.789094 1.878122 H 8.770709 3.886309 2.136610 H 10.929381 4.981466 2.071082 S 6.505608 9.579203 1.705979 S 7.032277 2.633005 3.245745 C 1.022245 0.126383 2.216621 C 0.407715 -1.142492 2.382885 C -0.936509 -1.287563 2.215548 C -1.682649 -0.136693 1.869952 N -1.179355 1.052403 1.695158 N 0.608231 2.456252 1.660926 H 1.025796 -1.992543 2.650654 H -1.434973 -2.238673 2.339172 H -2.756459 -0.229918 1.734839 Li 7.931577 1.113917 1.691904 Li 3.646794 -1.295802 2.916935 40 11_Li3 C 0.200514 1.151832 1.809107 C 1.957135 2.619527 1.793536 C 2.860788 1.586759 2.247070 C 2.431815 0.270424 2.479159 N 2.371529 3.883397 1.575414 C 4.203234 1.978738 2.458547 C 4.640979 3.275123 2.235301 C 3.634796 4.216126 1.791993 C 5.992504 3.713006 2.440496 C 6.305945 5.058922 2.120030 C 5.190561 5.885686 1.809071 N 3.940721 5.511240 1.626584 N 5.377450 7.235253 1.721520 C 7.603749 5.701533 2.085923 C 7.699025 7.124520 2.002856 C 6.525156 7.911557 1.872679 H 4.530854 7.773285 1.582084 H 4.905457 1.240710 2.825037 C 8.963453 7.754668 2.006733 C 8.823523 4.988776 2.078189 C 10.040403 5.624280 2.043144 C 10.119801 7.025007 2.029412 H 11.081895 7.520036 2.019260 H 8.995317 8.835205 1.969337 H 8.797398 3.912374 2.101073 H 10.946471 5.031809 2.025793 S 6.451383 9.630810 1.928790 S 7.110469 2.602069 3.202568 C 1.045155 0.078119 2.242453 C 0.425559 -1.175685 2.435337 C -0.919845 -1.331144 2.222705 C -1.649601 -0.204128 1.808307 N -1.128589 0.981979 1.605818 N 0.666270 2.385450 1.584534 H 1.032284 -2.015535 2.759630 H -1.418188 -2.279856 2.366677 H -2.718239 -0.297001 1.636679 Li 7.599284 1.105146 1.509937 Li 3.686705 -1.234424 3.142196 Li 6.489800 10.289077 -0.326574 38 12_Li2 C 0.166950 1.209197 1.877016 C 1.888046 2.709222 1.864504 C 2.815918 1.677466 2.263206 C 2.407535 0.345698 2.513033 N 2.267366 3.981384 1.674942 C 4.155342 2.059941 2.393089 C 4.576004 3.362035 2.174070 C 3.539814 4.307627 1.834397 C 5.955584 3.731417 2.281037 C 6.198437 5.076109 2.034920 C 5.100325 5.952805 1.791729 N 3.844944 5.613535 1.677290 N 5.336202 7.304498 1.681213 C 7.526874 5.679682 2.044068 C 7.684947 7.076968 1.938201 C 6.518784 7.936457 1.772035 H 4.515225 7.881537 1.542498 H 4.882894 1.300373 2.667726 C 8.966097 7.644785 1.968754 C 8.687831 4.900878 2.139387 C 9.941376 5.470147 2.164251 C 10.086930 6.856550 2.085621 H 11.070743 7.305830 2.103856 H 9.059792 8.719471 1.890616 H 8.607155 3.824433 2.162813 H 10.815638 4.836238 2.235147 S 6.561436 9.598462 1.672937 C 1.031258 0.144273 2.306652 C 0.434683 -1.126563 2.509185 C -0.897987 -1.306661 2.290104 C -1.648692 -0.189212 1.855648 N -1.163449 1.003680 1.656737 N 0.592749 2.448028 1.671610 H 1.059002 -1.950303 2.838132 H -1.383110 -2.261682 2.434054 H -2.711560 -0.313961 1.668932 Li 7.233376 2.251176 2.991897 Li 3.692808 -1.147419 3.190730 MECHANISTIC INVESTIGATIONS NUCLEATED LI2S 45 4_Li2*1Li2S C 0.447437 0.822258 1.590784 C 2.131062 2.367336 1.558748 C 3.003949 1.487354 2.284779 C 2.548936 0.185709 2.675920 N 2.521573 3.592749 1.185598 C 4.281688 1.943675 2.567336 C 4.710125 3.199396 2.140331 C 3.750732 4.008307 1.463170 C 6.025746 3.708698 2.340468 C 6.331368 5.018140 1.984274 C 5.255549 5.709869 1.330923 N 4.061419 5.248216 1.071551 N 5.445393 6.987071 0.888534 C 7.580804 5.771018 2.160955 C 7.686844 7.083128 1.638461 C 6.560453 7.731316 0.978646 H 4.639468 7.408147 0.439959 H 4.926248 1.326314 3.174735 C 8.875546 7.806652 1.774050 C 8.696236 5.278575 2.853536 C 9.861233 6.008236 2.980410 C 9.964958 7.278931 2.428619 H 10.877532 7.852007 2.523145 H 8.921519 8.803598 1.357772 H 8.667844 4.308372 3.313474 H 10.693783 5.578772 3.521710 S 6.551763 9.274409 0.375678 S 3.513798 -0.913902 3.542911 S 7.179860 2.511420 2.979523 S 7.724046 1.538451 1.232473 S 6.150013 0.317152 0.680271 C 1.209881 -0.136701 2.306380 C 0.586537 -1.368962 2.592158 C -0.698617 -1.591700 2.184447 C -1.367237 -0.569800 1.483951 N -0.826777 0.585775 1.193698 N 0.892831 2.025565 1.233103 H 1.138792 -2.127651 3.130483 H -1.203950 -2.525970 2.384260 H -2.387302 -0.724890 1.151793 Li 6.678230 -0.197371 -1.583127 Li 5.619324 -1.242389 2.403941 S -0.781951 4.593617 -0.839447 Li -0.776474 2.618662 0.222168 Li 1.227196 4.734190 0.120995 46 5_Li3*1Li2S C -0.048339 1.225268 2.013626 C 1.738865 2.682460 2.013859 C 2.626414 1.650669 2.492706 C 2.142310 0.348387 2.597881 N 2.191490 3.917205 1.739817 C 3.964794 2.028337 2.753806 C 4.460971 3.284841 2.385810 C 3.490253 4.229424 1.882775 C 5.808091 3.694549 2.424995 C 6.168572 5.044324 2.091002 C 5.108160 5.829320 1.633132 N 3.829884 5.450035 1.517015 N 5.321713 7.125679 1.246675 C 7.459894 5.697909 2.166592 C 7.613147 7.037309 1.706155 C 6.482478 7.790137 1.226975 H 4.497467 7.623512 0.931286 H 4.583164 1.355286 3.333837 C 8.873439 7.662168 1.743202 C 8.615089 5.092985 2.713582 C 9.830597 5.730056 2.751482 C 9.977448 7.025791 2.244563 H 10.938338 7.522211 2.262958 H 8.946369 8.674605 1.369493 H 8.554785 4.103803 3.131568 H 10.680651 5.217550 3.183384 S 6.507711 9.388781 0.691063 S 3.265130 -0.993445 2.850390 S 6.950908 2.399823 2.743454 S 7.843977 2.051272 0.891624 S 6.431701 1.003850 -0.241950 C 0.751421 0.119495 2.398079 C 0.088965 -1.108475 2.531968 C -1.271052 -1.189163 2.300656 C -1.962693 -0.039527 1.924184 N -1.366633 1.133692 1.784074 N 0.453471 2.460491 1.806101 H 0.654349 -1.986114 2.818468 H -1.799028 -2.127181 2.403623 H -3.027447 -0.072757 1.727004 Li 7.806814 -0.763068 -0.931468 Li 4.940805 0.328477 1.534435 Li 3.542080 -0.946076 5.170351 Li 1.130671 5.345999 0.905747 Li -1.287149 3.190354 1.142101 S -1.146457 5.365181 0.114436 47 6_Li2*2Li2S C 0.165468 1.044380 2.087448 C 1.859006 2.573732 1.990443 C 2.816462 1.577855 2.405472 C 2.415616 0.205025 2.553859 N 2.246605 3.830003 1.744180 C 4.115464 1.988717 2.646314 C 4.528568 3.276987 2.335668 C 3.522313 4.158658 1.871731 C 5.873224 3.740369 2.419544 C 6.181371 5.027443 2.001967 C 5.043827 5.843783 1.662246 N 3.804736 5.441439 1.587320 N 5.221490 7.168199 1.405295 C 7.497202 5.667963 1.881814 C 7.575843 7.066111 1.683363 C 6.377012 7.864108 1.447905 H 4.377948 7.690044 1.194938 H 4.809302 1.294859 3.097656 C 8.819333 7.703209 1.639374 C 8.705124 4.957559 1.906329 C 9.925019 5.600716 1.838487 C 9.990196 6.985470 1.736791 H 10.945227 7.491279 1.703547 H 8.847417 8.775763 1.506546 H 8.707546 3.883983 1.978037 H 10.832676 5.012790 1.863183 S 6.342055 9.495364 1.183773 S 3.514553 -1.055376 2.814994 S 7.034400 2.620679 3.161340 S 7.361078 1.199914 1.660023 C 1.016234 -0.035511 2.434236 C 0.414237 -1.297596 2.612596 C -0.938161 -1.436741 2.466197 C -1.693522 -0.302684 2.120481 N -1.170436 0.882129 1.934510 N 0.570318 2.295088 1.847658 H 1.032742 -2.147530 2.869244 H -1.427742 -2.389595 2.603755 H -2.766189 -0.385534 1.991208 Li 7.251837 2.225142 -0.463378 Li 5.703565 -0.557559 1.862987 S 0.276994 7.066276 0.097418 S -2.455475 4.314068 -0.027141 Li -0.598039 5.246251 -1.037896 Li -1.331371 2.897344 1.317231 Li -1.673990 6.224386 1.015999 Li 1.711467 5.760791 1.215683 48 7_Li3*2Li2S C 0.146082 1.028766 1.951954 C 1.856375 2.564915 1.870931 C 2.812170 1.553965 2.275651 C 2.391772 0.218777 2.417710 N 2.248614 3.825401 1.629832 C 4.132381 1.966404 2.499812 C 4.551128 3.259227 2.183052 C 3.535362 4.158673 1.739623 C 5.879631 3.728368 2.272508 C 6.189436 5.048316 1.860241 C 5.072260 5.846841 1.533385 N 3.815268 5.433671 1.466000 N 5.238938 7.178578 1.269332 C 7.495151 5.685523 1.738278 C 7.579492 7.085930 1.531935 C 6.385876 7.879409 1.305133 H 4.390766 7.694300 1.065454 H 4.825139 1.281618 2.963189 C 8.830157 7.718927 1.481952 C 8.708821 4.973790 1.764118 C 9.925901 5.612130 1.685719 C 9.996718 7.000675 1.575157 H 10.954282 7.502552 1.533890 H 8.857001 8.791537 1.347337 H 8.706428 3.900275 1.846329 H 10.832759 5.022162 1.708508 S 6.347124 9.528468 1.047394 S 3.522465 -1.080989 2.719650 S 7.036562 2.625852 3.027714 S 7.405104 1.184463 1.542188 C 1.001651 -0.053842 2.274900 C 0.398413 -1.313151 2.436547 C -0.964364 -1.444009 2.305078 C -1.719733 -0.310191 1.989486 N -1.184936 0.879501 1.812113 N 0.570549 2.286865 1.734912 H 1.014638 -2.171101 2.670102 H -1.451717 -2.399578 2.434732 H -2.795065 -0.382546 1.873542 Li 7.208086 2.293134 -0.513198 Li 5.670453 -0.481054 1.765237 S 0.261536 7.086668 0.084136 S -2.492665 4.348892 -0.042818 Li -0.588782 5.232668 -1.009505 Li -1.324185 2.884676 1.210917 Li -1.662880 6.221139 1.035758 Li 1.765620 5.758096 1.100214 Li 3.541802 -1.176662 5.078324 49 8_Li2*3Li2S C 0.014528 1.323141 2.057367 C 1.822432 2.724386 1.989310 C 2.737557 1.670161 2.281714 C 2.228200 0.366445 2.550663 N 2.231053 3.984102 1.782818 C 4.094920 1.984245 2.269699 C 4.537077 3.276731 2.070692 C 3.528045 4.256468 1.833949 C 5.934775 3.670870 2.074388 C 6.209201 5.051741 1.948851 C 5.104032 5.887922 1.640583 N 3.843409 5.529353 1.582467 N 5.295633 7.201956 1.334671 C 7.501316 5.728613 2.066342 C 7.628803 7.082653 1.668379 C 6.471862 7.850593 1.239272 H 4.454942 7.725136 1.104623 H 4.802036 1.177830 2.393555 C 8.868012 7.729109 1.730587 C 8.643411 5.121013 2.609359 C 9.851054 5.782848 2.686977 C 9.981102 7.087148 2.219403 H 10.932936 7.598001 2.261291 H 8.930776 8.756868 1.400307 H 8.584899 4.112355 2.978940 H 10.702970 5.273671 3.117938 S 6.485893 9.416283 0.694987 S 3.250669 -0.899425 3.087941 S 7.126176 2.438710 2.125360 C 0.824106 0.202284 2.405129 C 0.167757 -1.033007 2.593912 C -1.182490 -1.115707 2.416780 C -1.889746 0.048160 2.054497 N -1.323262 1.218026 1.884300 N 0.512539 2.544441 1.892926 H 0.748956 -1.900617 2.875819 H -1.712618 -2.047609 2.547994 H -2.966849 0.044393 1.892650 Li 6.714314 0.925455 3.915696 Li 3.712306 -2.201862 1.161974 Li -5.720659 1.743258 3.162178 S -4.719539 1.815851 1.219609 Li -2.690803 2.844969 1.238030 Li -0.965389 7.182874 0.830192 Li -0.079648 4.391381 1.688309 S -1.968836 5.107413 0.707028 S 1.024942 8.151119 1.097823 Li 2.077841 6.241828 1.070589 Li -1.642293 4.810986 -1.503521 50 9_Li3*3Li2S C 0.023414 1.433277 1.929645 C 1.835463 2.870598 2.017025 C 2.725928 1.809379 2.425338 C 2.236891 0.508563 2.445809 N 2.300277 4.117092 1.817800 C 4.062154 2.152812 2.708085 C 4.569069 3.429571 2.394364 C 3.616700 4.387088 1.952735 C 5.933533 3.757506 2.349368 C 6.292835 5.113227 2.083478 C 5.256491 5.952659 1.649548 N 3.974005 5.613553 1.569504 N 5.534631 7.223603 1.223548 C 7.602803 5.717747 2.160366 C 7.836489 7.001140 1.598692 C 6.740230 7.794996 1.099410 H 4.738678 7.766732 0.912020 H 4.633303 1.504391 3.361325 C 9.136428 7.534932 1.584025 C 8.690179 5.107397 2.829299 C 9.951872 5.660282 2.817596 C 10.191775 6.868632 2.153184 H 11.186802 7.291223 2.128275 H 9.282268 8.502662 1.122506 H 8.515949 4.214032 3.413681 H 10.756017 5.166182 3.348168 S 6.855141 9.338904 0.438460 S 3.375564 -0.835281 2.619208 S 7.058278 2.400406 2.459278 C 0.846752 0.302505 2.229232 C 0.223755 -0.951675 2.266593 C -1.134024 -1.061843 2.037407 C -1.853105 0.091716 1.769478 N -1.292213 1.298669 1.714917 N 0.533765 2.686632 1.814007 H 0.822302 -1.829301 2.476052 H -1.634367 -2.020676 2.064139 H -2.919434 0.054741 1.578443 Li 8.955740 3.208948 1.306519 Li 5.416118 0.525539 1.903577 Li 3.521943 -1.046062 4.933390 Li -4.825908 4.213066 1.964557 S -4.943292 2.050252 0.962901 Li -2.610870 2.751640 1.240335 Li -1.507393 7.017862 2.186371 Li -0.244507 4.597829 1.537686 S -2.678136 5.035380 1.727404 S 0.110580 6.874637 0.533304 Li 2.117324 5.953004 0.889802 Li -1.853431 5.947984 -0.284697 51 10_Li2*4Li2S C 0.407461 0.826142 2.054741 C 2.104932 2.343795 2.082765 C 3.069365 1.330788 2.389364 C 2.692691 -0.026397 2.551219 N 2.426623 3.630008 1.937398 C 4.393808 1.769096 2.528538 C 4.749244 3.099876 2.346703 C 3.687919 4.010199 2.041435 C 6.108796 3.601814 2.472972 C 6.323879 4.965984 2.177059 C 5.157278 5.736509 1.902790 N 3.918149 5.314748 1.872296 N 5.248081 7.083117 1.674282 C 7.588997 5.703979 2.159802 C 7.585714 7.114819 2.000339 C 6.345515 7.827441 1.756239 H 4.327058 7.553199 1.459243 H 5.158305 1.045564 2.782504 C 8.782049 7.841871 2.028833 C 8.847996 5.093638 2.265692 C 10.017374 5.825364 2.268291 C 9.995331 7.212369 2.172590 H 10.912761 7.784647 2.188124 H 8.739193 8.916609 1.922397 H 8.912711 4.024108 2.352807 H 10.961950 5.302714 2.352445 S 6.248059 9.495782 1.558255 S 7.292971 2.499844 3.070342 C 1.308727 -0.243183 2.368423 C 0.728781 -1.530465 2.493143 C -0.612930 -1.711214 2.309095 C -1.397076 -0.587165 1.982363 N -0.918761 0.625180 1.863086 N 0.804550 2.086761 1.926752 H 1.368530 -2.370762 2.737062 H -1.077288 -2.682534 2.398497 H -2.464455 -0.688584 1.815968 Li 7.974876 1.292878 1.160746 S 2.365259 8.431244 1.267065 Li 0.870648 7.053268 0.235374 Li 3.888512 10.071284 1.322087 S -4.203609 2.250289 1.210634 Li -1.989416 2.305554 1.319164 Li -5.076484 1.673831 3.133961 Li -0.840468 4.419051 -1.707058 S -0.754178 5.418424 0.294140 Li 0.511242 4.155214 1.646324 Li 4.021795 -1.560006 3.035855 Li 2.577280 6.680555 2.843243 S 2.515793 6.240131 5.047085 Li 3.878989 4.593172 5.440746 52 11_Li3*4Li2S C 0.469265 1.097993 2.365655 C 2.273000 2.437995 2.759614 C 3.199741 1.359995 2.544555 C 2.735230 0.044833 2.385663 N 2.676045 3.697219 3.021662 C 4.572384 1.731232 2.516026 C 4.979741 3.077360 2.554112 C 3.938188 4.045059 2.778422 C 6.308791 3.555669 2.377322 C 6.527527 4.960821 2.395024 C 5.381971 5.766022 2.411841 N 4.157558 5.354774 2.706454 N 5.448834 7.076401 2.034458 C 7.778230 5.682956 2.343426 C 7.795238 7.044712 1.940019 C 6.552924 7.738187 1.688834 H 4.516256 7.505072 1.828444 H 5.314644 0.942226 2.459537 C 9.017395 7.730151 1.843966 C 9.002932 5.117395 2.760773 C 10.186470 5.819816 2.678897 C 10.202912 7.128310 2.185953 H 11.133324 7.673915 2.112835 H 9.008524 8.759788 1.512457 H 9.006205 4.139592 3.223329 H 11.102904 5.358471 3.023847 S 6.432866 9.296490 1.034780 S 7.556548 2.388768 1.976921 C 1.312320 -0.052238 2.289629 C 0.650712 -1.275626 2.059103 C -0.710639 -1.311468 1.862722 C -1.417093 -0.101588 1.864055 N -0.850409 1.064806 2.103397 N 0.962407 2.303738 2.685474 H 1.233924 -2.189508 2.018694 H -1.232073 -2.240642 1.677820 H -2.481507 -0.054391 1.648533 Li 9.274630 3.622189 0.894118 S 2.418613 8.068035 1.123250 Li 0.356709 6.808979 1.609235 Li 3.988022 9.613170 0.678403 S -4.116506 2.260344 1.270469 Li -1.903860 2.824894 1.363084 Li -4.930889 1.758329 3.230753 Li 0.951955 4.232557 -0.692674 S -0.718586 4.854563 0.631556 Li 0.391530 4.300087 2.584815 Li 3.951149 -1.635592 2.382364 Li 2.562483 6.645985 2.912865 S 0.538124 6.228328 3.997930 Li 1.928057 4.590362 4.684991 Li 6.316136 1.489402 0.176095 53 12_Li2*5Li2S C 0.572031 0.581886 2.259282 C 2.190179 2.186549 2.302984 C 3.227094 1.203328 2.152744 C 2.931658 -0.178182 2.062610 N 2.431180 3.494771 2.469790 C 4.537725 1.694718 2.120911 C 4.822081 3.052512 2.212319 C 3.687069 3.926172 2.367576 C 6.165185 3.549319 2.157230 C 6.260191 4.939474 2.181250 C 5.076628 5.719952 2.204510 N 3.858090 5.254720 2.383224 N 5.128198 7.070642 1.997412 C 7.511620 5.688636 2.139501 C 7.500046 7.085271 1.930660 C 6.234313 7.785192 1.785604 H 4.188465 7.535211 1.881838 H 5.352429 0.984615 2.020275 C 8.704483 7.800994 1.875613 C 8.754097 5.069834 2.322968 C 9.930202 5.786283 2.275026 C 9.910664 7.162809 2.041195 H 10.834014 7.724247 2.003952 H 8.674907 8.869220 1.711569 H 8.799277 4.014371 2.548567 H 10.872621 5.277730 2.429371 S 6.114594 9.411955 1.371955 C 1.550591 -0.459143 2.159655 C 1.060037 -1.787475 2.159092 C -0.280099 -2.032721 2.257752 C -1.150818 -0.931094 2.337467 N -0.758329 0.317922 2.332796 N 0.897864 1.868745 2.294883 H 1.765551 -2.607055 2.087476 H -0.682478 -3.034779 2.271035 H -2.219307 -1.099279 2.410224 Li 7.700154 2.169636 1.827654 S 2.179132 8.306852 1.658702 Li 0.777196 6.970173 0.416753 Li 3.705275 9.893360 1.164173 S -3.701741 2.791015 1.242660 Li -1.950016 1.980675 2.585754 Li -3.171094 4.323647 2.848346 Li -2.339066 4.111359 -0.022444 S -0.250170 5.013216 -0.059537 Li 0.021785 3.819883 1.883403 Li 4.363572 -1.668884 1.711577 Li 2.274060 6.414995 3.003052 S 1.794381 5.820936 5.215532 Li 3.898763 5.260506 5.670160 S -1.248366 3.832800 4.021112 Li -0.505685 5.812768 4.942887 Li 1.125032 3.806735 4.236309