############################################## # Avant-garde Materials Simulation # ############################################## data_ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 9.389000871189278 _cell_length_b 10.754243057014360 _cell_length_c 20.871800063380800 _cell_angle_alpha 89.494587734816903 _cell_angle_beta 89.859478543697705 _cell_angle_gamma 89.864518546453652 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0_0_0_0_0 C 0.973937083921841 0.413628972094626 0.142390162736298 C1_0_0_0_0_0 C 0.938968180422935 0.533463559908431 0.163122504584024 C3_0_0_0_0_0 C 0.941809247470940 0.375822462866470 0.080414848379757 H0_0_0_0_0_0 H 0.029322094095034 0.352131021852975 0.175209338465491 C2_0_0_0_0_0 C 0.871328398177764 0.616617066150314 0.120143967375256 N0_0_0_0_0_0 N 0.977302470449142 0.568223130548779 0.226751836768714 C4_0_0_0_0_0 C 0.870811789576868 0.456778237679238 0.038654596715198 H1_0_0_0_0_0 H 0.973811652505369 0.284858555381860 0.063870422088640 C5_0_0_0_0_0 C 0.835219359987217 0.576009657595051 0.058551996546249 S0_0_0_0_0_0 S 0.835317183461321 0.772992808894145 0.142667557345116 C6_0_0_0_0_0 C 0.880672792803005 0.602489165268886 0.272691103969128 H4_0_0_0_0_0 H 0.078241357181795 0.543536470758387 0.239897239854980 H2_0_0_0_0_0 H 0.848434089076514 0.428266315855936 0.990186564598690 H3_0_0_0_0_0 H 0.783433492686404 0.639764494394918 0.025567836830620 C7_0_0_0_0_0 C 0.937110222367687 0.860352384618031 0.082943545474304 C9_0_0_0_0_0 C 0.941787362366955 0.632910596724302 0.339836348982361 O0_0_0_0_0_0 O 0.750836916057421 0.609423500313004 0.260395500126451 C8_0_0_0_0_0 C 0.923083413668330 1.001911232207060 0.089441009203466 O1_0_0_0_0_0 O 0.006364061441519 0.811570818810442 0.040340179108071 C12_0_0_0_0_0 C 0.008657796502328 0.513847263289418 0.371912152456336 C18_0_0_0_0_0 C 0.062793097476534 0.732559853459704 0.333624482957028 C19_0_0_0_0_0 C 0.821860914831841 0.686478013785714 0.383159975326872 C10_0_0_0_0_0 C 0.780032505934315 0.044121012020942 0.059704406624337 C11_0_0_0_0_0 C 0.939397955516243 0.050213724042655 0.158321904650798 H5_0_0_0_0_0 H 0.009353119094830 0.039443375005275 0.059720096845352 C13_0_0_0_0_0 C 0.909252474383771 0.407447119735775 0.395403774943633 H12_0_0_0_0_0 H 0.066780530346984 0.547596676956153 0.413732844691010 H13_0_0_0_0_0 H 0.091029230768791 0.476078260175921 0.340331587827340 C21_0_0_0_0_0 C 0.008246916223810 0.861105816468697 0.311511477072653 H25_0_0_0_0_0 H 0.147573760317738 0.699634717652172 0.301875248948691 H26_0_0_0_0_0 H 0.111616857895493 0.740928211172304 0.381054082022062 C20_0_0_0_0_0 C 0.769157630597404 0.817334681949894 0.363598667750251 H27_0_0_0_0_0 H 0.864517690006326 0.690288332145249 0.431951560482986 H28_0_0_0_0_0 H 0.731825750514205 0.622608470840321 0.384555749656085 H6_0_0_0_0_0 H 0.773776939749208 0.145579008175118 0.059894216035642 H7_0_0_0_0_0 H 0.690460158391006 1.007226411635684 0.087248630163589 H8_0_0_0_0_0 H 0.769841797145090 1.013601193861530 0.010132852663097 H9_0_0_0_0_0 H 0.854871132351740 1.015961182836859 0.189970433912601 H10_0_0_0_0_0 H 0.932447625660357 0.151468064809951 0.157598151479772 H11_0_0_0_0_0 H 0.041535136973658 0.023878061272217 0.179291985247361 C14_0_0_0_0_0 C 0.994434401855431 0.323741290141654 0.442787205797405 C15_0_0_0_0_0 C 0.838753072073807 0.332112492452712 0.340969929815073 H14_0_0_0_0_0 H 0.822337486291576 0.449304532794298 0.423051995413164 C22_0_0_0_0_0 C 0.891949863655781 0.911086318744277 0.356716686311689 H31_0_0_0_0_0 H 0.965718007673688 0.854464071771447 0.262885412909763 H32_0_0_0_0_0 H 0.097434957317838 0.926410415967052 0.308930840051949 H29_0_0_0_0_0 H 0.691931235373409 0.849625099746411 0.399337853338148 H30_0_0_0_0_0 H 0.712464131592346 0.811727406071637 0.317947463910374 C16_0_0_0_0_0 C 0.912531644585229 0.212546450222532 0.471077040955892 H15_0_0_0_0_0 H 1.030971853198803 0.382799111202209 0.482027822276064 H16_0_0_0_0_0 H 0.091112835870262 0.290112690543529 0.419036531468555 C17_0_0_0_0_0 C 0.942522301956057 0.254366445058477 0.300357352358734 H17_0_0_0_0_0 H 0.779528546451567 0.395578866609188 0.309638547792042 H18_0_0_0_0_0 H 0.757936456012346 0.270913810540612 0.362249482190077 H33_0_0_0_0_0 H 0.851334674601259 1.000440101579364 0.338854231734664 H34_0_0_0_0_0 H 0.938765653445889 0.928980002628175 0.403907930585438 H19_0_0_0_0_0 H 0.882126089889890 0.145647484111282 0.434493509679446 H20_0_0_0_0_0 H 0.814756219912189 0.242246263243042 0.494935625278240 H21_0_0_0_0_0 H 0.977880348752978 0.162667711811832 0.506288934631130 H22_0_0_0_0_0 H 0.885486552867767 0.209624724701184 0.261293358975839 H23_0_0_0_0_0 H -0.005842451171280 0.181031132392216 0.328643793016672 H24_0_0_0_0_0 H 0.027305292225447 0.311114289971761 0.279352186526191 C0_0_1_0_0_0 C 0.026086589908958 0.586362468465586 0.857619098254055 C1_0_1_0_0_0 C 0.061057468402831 0.466530179278471 0.836883909251426 C3_0_1_0_0_0 C 0.058212027555684 0.624163166968811 0.919595676952287 H0_0_1_0_0_0 H 0.970701528675234 0.647862861984122 0.824801190440130 C2_0_1_0_0_0 C 0.128694657666163 0.383372588639116 0.879861158992739 N0_0_1_0_0_0 N 0.022726043142676 0.431776013727112 0.773253426779429 C4_0_1_0_0_0 C 0.129208513956576 0.543203912134031 0.961354494101624 H1_0_1_0_0_0 H 0.026208408827442 0.715125454487639 0.936142009996616 C5_0_1_0_0_0 C 0.164801517639264 0.423974357095259 0.941454441066902 S0_0_1_0_0_0 S 0.164698962024079 0.226996856611359 0.857335588688295 C6_0_1_0_0_0 C 0.119353355018715 0.397508620690400 0.727313107024900 H4_0_1_0_0_0 H 0.921786310162157 0.456460323554907 0.760108432458452 H2_0_1_0_0_0 H 0.151584093886680 0.571711417156082 0.009823419228404 H3_0_1_0_0_0 H 0.216584838276314 0.360216201037168 0.974437676856382 C7_0_1_0_0_0 C 0.062885306646555 0.139645667250712 0.917055083984141 C9_0_1_0_0_0 C 0.058230157037210 0.367086401340831 0.660169347061457 O0_0_1_0_0_0 O 0.249190090274403 0.390574265844990 0.739606864914660 C8_0_1_0_0_0 C 0.076914138766444 -0.001913282902255 0.910562131447067 O1_0_1_0_0_0 O 0.993621614480480 0.188430209295169 0.959654198798296 C12_0_1_0_0_0 C 0.991332429410275 0.486146632056168 0.628103590359843 C19_0_1_0_0_0 C 0.178153514934657 0.313544903815986 0.616835127037991 C18_0_1_0_0_0 C 0.937239385424496 0.267422697982070 0.666383061606574 C11_0_1_0_0_0 C 0.060572321256520 0.949775847070512 0.841684451806955 C10_0_1_0_0_0 C 0.219979223556293 0.955886209353130 0.940288162363063 H5_0_1_0_0_0 H 0.990658373246028 0.960555889675970 0.940291647602864 C13_0_1_0_0_0 C 0.090715007706388 0.592546792911391 0.604593593070714 H13_0_1_0_0_0 H 0.908978618778754 0.523914489163324 0.659693827778341 H12_0_1_0_0_0 H 0.933186572339286 0.452391215401122 0.586290858343512 C20_0_1_0_0_0 C 0.230873926802752 0.182685295311096 0.636380180756974 H28_0_1_0_0_0 H 0.268183308440940 0.377420621212989 0.615444291024220 H27_0_1_0_0_0 H 0.135488928371619 0.309753191013326 0.568044308023667 C21_0_1_0_0_0 C 0.991811557074908 0.138875341327473 0.688480038196094 H26_0_1_0_0_0 H 0.888396873620973 0.259063526255620 0.618956976676623 H25_0_1_0_0_0 H 0.852466493367302 0.300328052486214 0.698142065269055 H9_0_1_0_0_0 H 0.145085632528102 -0.015973993580444 0.810027887322083 H11_0_1_0_0_0 H 0.958426211998986 0.976106663650161 0.820721602371189 H10_0_1_0_0_0 H 0.067525056665394 0.848521747172979 0.842411406868845 H6_0_1_0_0_0 H 0.230187512479828 -0.013589204528550 0.989858178088627 H8_0_1_0_0_0 H 0.309538408523152 -0.007218052957562 0.912735319410278 H7_0_1_0_0_0 H 0.226239734598823 0.854428475835685 0.940100276255450 C15_0_1_0_0_0 C 0.161262999720860 0.667883245851486 0.659013683867702 C14_0_1_0_0_0 C 0.005489018618205 0.676247821693940 0.557224734326680 H14_0_1_0_0_0 H 0.177604921593678 0.550689833188547 0.576929505871555 C22_0_1_0_0_0 C 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#END