############################################## # 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 9.581751336930507 _cell_length_b 10.944660099880169 _cell_length_c 20.489153565948918 _cell_angle_alpha 92.400548074495873 _cell_angle_beta 89.882742811365063 _cell_angle_gamma 91.602347074722971 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 0.972686497746770 0.415730523362580 0.135163295932131 C1_0_0_0_0_0 C 0.936068113289010 0.530075467505710 0.162432889822260 C3_0_0_0_0_0 C 0.938002319442178 0.381279711278601 0.070922493159454 H0_0_0_0_0_0 H 0.030828805924194 0.355982461368370 0.165139515614765 C2_0_0_0_0_0 C 0.864842967530825 0.612011411314848 0.123842052272658 N0_0_0_0_0_0 N 0.975015961763674 0.559306925482546 0.228615008283521 C4_0_0_0_0_0 C 0.863296403570403 0.460854878923316 0.033504194494334 H1_0_0_0_0_0 H 0.970864669095493 0.294749536236064 0.049425578400661 C5_0_0_0_0_0 C 0.826542995785883 0.574699560541538 0.059749265952255 S0_0_0_0_0_0 S 0.822486045413622 0.760754358774296 0.155602183633620 C6_0_0_0_0_0 C 0.881924578785311 0.584714842825100 0.277809525831110 H4_0_0_0_0_0 H 0.074575673378337 0.537021503881708 0.240064747334643 H2_0_0_0_0_0 H 0.838134731937817 0.435921721404454 0.983176971580573 H3_0_0_0_0_0 H 0.771492643450633 0.636606260958268 0.029854599271927 C7_0_0_0_0_0 C 0.883486654404019 0.860909565033114 0.092657526912084 C9_0_0_0_0_0 C 0.944164129181477 0.602869305433141 0.347363832717349 O0_0_0_0_0_0 O 0.754427509265393 0.592035636652676 0.266774569661118 C8_0_0_0_0_0 C 0.856817086090501 0.995216929684046 0.111347823037607 O1_0_0_0_0_0 O 0.940923220472040 0.827535127544835 0.041947788749132 C12_0_0_0_0_0 C -0.009786986427024 0.476758611424978 0.372444530188751 C18_0_0_0_0_0 C 0.075886606462152 0.690746182518500 0.346826258705820 C19_0_0_0_0_0 C 0.834456449548517 0.661134755724064 0.394200682756395 C10_0_0_0_0_0 C 0.997319503994920 0.058193724754772 0.131960868941500 C11_0_0_0_0_0 C 0.791363038685826 0.058859511159481 0.053523030291549 H5_0_0_0_0_0 H 0.784766193116118 0.998468176189011 0.153073224014105 C13_0_0_0_0_0 C 0.878002997266713 0.375837868122742 0.386355773023342 H12_0_0_0_0_0 H 0.046147792473604 0.499090538266800 0.418187101544733 H13_0_0_0_0_0 H 0.069079562358927 0.439509894652976 0.339089455346623 C21_0_0_0_0_0 C 0.040067991973233 0.821166656701863 0.328250770305675 H25_0_0_0_0_0 H 0.157016057117419 0.653418242446302 0.314688511985838 H26_0_0_0_0_0 H 0.120843374261811 0.694032205659443 0.396111293159102 C20_0_0_0_0_0 C 0.799796541607660 0.793789969116952 0.379067055561522 H27_0_0_0_0_0 H 0.877304821849464 0.659619696647103 0.443756969185005 H28_0_0_0_0_0 H 0.738634994217272 0.604938014418982 0.393584938947065 H6_0_0_0_0_0 H 0.982154657623423 0.155155268257953 0.142984169959343 H7_0_0_0_0_0 H 0.072546031710914 0.049872158053552 0.092027960835468 H8_0_0_0_0_0 H 1.040696080512594 1.018494423462914 0.175254071636180 H9_0_0_0_0_0 H 0.864824246021521 0.062392888089547 0.012821146350955 H10_0_0_0_0_0 H 0.766737997984323 0.152850403597428 0.068629034535927 H11_0_0_0_0_0 H 0.695347926557622 1.011753507355254 0.036708215199551 C14_0_0_0_0_0 C 0.939645599761025 0.289361993288570 0.436592447264057 C15_0_0_0_0_0 C 0.818211417338101 0.305905358872403 0.324588946358219 H14_0_0_0_0_0 H 0.789091735748983 0.419974014881651 0.410168958605785 C22_0_0_0_0_0 C 0.931386846479524 0.877304974540420 0.375223991287886 H31_0_0_0_0_0 H -0.000332644509392 0.819143744027830 0.278178738170975 H32_0_0_0_0_0 H 0.135179935146900 0.878826499774934 0.328372139033044 H29_0_0_0_0_0 H 0.727896833051706 0.830082728954613 0.416364779656365 H30_0_0_0_0_0 H 0.744596299120671 0.793408611126044 0.332333235660390 C16_0_0_0_0_0 C 0.843434867594233 0.182570063837070 0.456630206979803 H15_0_0_0_0_0 H 0.967338258607730 0.345459626226165 0.480567207466766 H16_0_0_0_0_0 H 0.038371677997664 0.253796334156083 0.417513108668319 C17_0_0_0_0_0 C 0.922157014694281 0.226138811875476 0.285937423822697 H17_0_0_0_0_0 H 0.774042891215354 0.371305025808123 0.292050933474949 H18_0_0_0_0_0 H 0.729363367072368 0.248488991387529 0.339686724891810 H33_0_0_0_0_0 H 0.903369699881450 0.967688860044602 0.359340854572594 H34_0_0_0_0_0 H 0.977523138768756 0.891525468258919 0.424047610620170 H19_0_0_0_0_0 H 0.814524561581111 0.121345181211436 0.415110294156760 H20_0_0_0_0_0 H 0.746554355789029 0.214569067979899 0.478536352307895 H21_0_0_0_0_0 H 0.895673294110145 0.127642796415740 0.492183848049779 H22_0_0_0_0_0 H 0.870253185030899 0.179834239532833 0.243962374405011 H23_0_0_0_0_0 H -0.034604893334522 0.155470905973500 0.315614873452562 H24_0_0_0_0_0 H 0.010359498512113 0.280132313035125 0.267492194845039 C0_0_1_0_0_0 C 0.027449010189551 0.584102211055121 0.864831245592449 C1_0_1_0_0_0 C 0.064053450828586 0.469765552662960 0.837545740593390 C3_0_1_0_0_0 C 0.062182256612215 0.618537800933087 0.929068127021779 H0_0_1_0_0_0 H 0.969281601363435 0.643857613989978 0.834869687403713 C2_0_1_0_0_0 C 0.135315191162368 0.387821975200680 0.876117031630530 N0_0_1_0_0_0 N 0.025054206319883 0.440555271748460 0.771368035721718 C4_0_1_0_0_0 C 0.136919137569424 0.538953435485989 0.966467512967238 H1_0_1_0_0_0 H 0.029333000748927 0.705063035590341 0.950576403691874 C5_0_1_0_0_0 C 0.173657665735031 0.425116614257456 0.940206966643165 S0_0_1_0_0_0 S 0.177658796615931 0.239084284847314 0.844344309990668 C6_0_1_0_0_0 C 0.118117991489828 0.415220337327897 0.722151252156182 H4_0_1_0_0_0 H 0.925490975838153 0.462858576228063 0.759935660049345 H2_0_1_0_0_0 H 0.162119059471907 0.563873243371629 0.016792157198836 H3_0_1_0_0_0 H 0.228733219942340 0.363203127206702 0.970087679985023 C7_0_1_0_0_0 C 0.116652258081612 0.138937711082964 0.907293464671716 C9_0_1_0_0_0 C 0.055817437826186 0.397141619065502 0.652602784437967 O0_0_1_0_0_0 O 0.245625025228250 0.407906194225962 0.733164856056349 C8_0_1_0_0_0 C 0.143312433590513 0.004623972327763 0.888617473003398 O1_0_1_0_0_0 O 0.059216801068483 0.172330551181715 0.958000136556572 C12_0_1_0_0_0 C 1.009621819311953 0.523262338998586 0.627588961633690 C19_0_1_0_0_0 C 0.165528345465202 0.339024379602786 0.605713473103233 C18_0_1_0_0_0 C 0.924166166881588 0.309176341678868 0.653134285935485 C11_0_1_0_0_0 C 0.208793578414025 0.941012143582176 0.946446437237915 C10_0_1_0_0_0 C 0.002799170780483 0.941639899372530 0.868029461299627 H5_0_1_0_0_0 H 0.215342940709300 0.001352817565893 0.846884805282072 C13_0_1_0_0_0 C 0.121751522247800 0.624214391844229 0.613616863337313 H13_0_1_0_0_0 H 0.930836968760244 0.560466027524287 0.661004145124936 H12_0_1_0_0_0 H 0.953554781449086 0.500950272615111 0.581880166057153 C20_0_1_0_0_0 C 0.200314480910321 0.206364990404708 0.620773166938888 H28_0_1_0_0_0 H 0.261311057330388 0.395275572914620 0.606341204717847 H27_0_1_0_0_0 H 0.122631523087872 0.340602658818313 0.556168362231999 C21_0_1_0_0_0 C 0.960121053230215 0.178742401828778 0.671631887177596 H26_0_1_0_0_0 H 0.879142936032424 0.305946773045906 0.603863141920960 H25_0_1_0_0_0 H 0.843047419200764 0.346400497179346 0.685313579512796 H9_0_1_0_0_0 H 0.135354375400068 0.937512569546459 0.987158254194039 H11_0_1_0_0_0 H 0.304824165431502 -0.011881460452308 0.963241055370476 H10_0_1_0_0_0 H 0.233397486964776 0.847009736387596 0.931354778170610 H6_0_1_0_0_0 H 0.017953456060000 0.844670904711854 0.857025292492022 H8_0_1_0_0_0 H -0.040593538390338 -0.018689770388577 0.824731531368793 H7_0_1_0_0_0 H 0.927591156590918 0.949993303629878 0.907968317747855 C15_0_1_0_0_0 C 0.181832568111012 0.694031413028616 0.675357615610027 C14_0_1_0_0_0 C 0.059865424187158 0.710794795041702 0.563501661425975 H14_0_1_0_0_0 H 0.210543870168678 0.580117010885491 0.589679575353145 C22_0_1_0_0_0 C 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0.337923749058513 C6_1_0_0_0_0 C 0.381230558658156 0.464004058802127 0.219477330302530 H4_1_0_0_0_0 H 0.572272581527472 0.515994282349357 0.260068878084462 H2_1_0_0_0_0 H 0.355212814863146 0.584862859692264 0.520276988424812 H3_1_0_0_0_0 H 0.275487259844125 0.386940769545652 0.467402258109081 C7_1_0_0_0_0 C 0.419386586417217 0.179824385628990 0.381189136404568 C9_1_0_0_0_0 C 0.450004131809801 0.441363002774588 0.151794133000958 O0_1_0_0_0_0 O 0.252072709108863 0.459103519923007 0.227445163941677 C8_1_0_0_0_0 C 0.394859088245722 0.046519641255161 0.356891085366642 O1_1_0_0_0_0 O 0.502897930172023 0.211868195055133 0.423941570426776 C12_1_0_0_0_0 C 0.485162771028104 0.568661898463618 0.122516564198738 C18_1_0_0_0_0 C 0.587785818784228 0.369465754320812 0.156592683563576 C19_1_0_0_0_0 C 0.348915363955865 0.363866940801220 0.106442579308968 C10_1_0_0_0_0 C 0.528187083106739 0.999895467308352 0.322440858450639 C11_1_0_0_0_0 C 0.351291335400789 0.968698928232705 0.415017950893740 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