data_image0 _chemical_formula_structural C6NC2NC6HC6HC6SFC4SC2FH5CH3SCH3CH3SCH3CH3CH3OCH3NCH3NCH3C2OC2SiC2SeC2H4C6NC2NC6HC6HC6SFC4SC2FH5CH3SCH3CH3SCH3CH3CH3OCH3NCH3NCH3C2OC2SiC2SeC2H6 _chemical_formula_sum "C98 N8 H78 S8 F4 O4 Si2 Se2" _cell_length_a 45.7980481708 _cell_length_b 14.145655836900001 _cell_length_c 13.528422431700001 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1 1.0 0.2325667183343186 0.46584679029234216 0.6208605569647736 1.0000 C C2 1.0 0.2286135193917612 0.42948450930440574 0.715455806977172 1.0000 C C3 1.0 0.20037986672216068 0.4003369855943734 0.7498203102477563 1.0000 C C4 1.0 0.1769014040027479 0.39969999132532763 0.6845756811303401 1.0000 C C5 1.0 0.1810170816577659 0.4304187270283749 0.5851612022145605 1.0000 C C6 1.0 0.2082207090755462 0.468410647459388 0.5553178299486291 1.0000 N N1 1.0 0.21070234238393828 0.5097917099459387 0.46554021824025654 1.0000 C C7 1.0 0.18873333640255466 0.506303283253747 0.40309662190336676 1.0000 C C8 1.0 0.16312890001201763 0.4504755723575185 0.42684458936387343 1.0000 N N2 1.0 0.15944736504198584 0.41952394402383003 0.5178681386961705 1.0000 C C9 1.0 0.1407181183347671 0.421255462440679 0.3537076024169285 1.0000 C C10 1.0 0.1478032066291387 0.4014579121235371 0.25565204214024473 1.0000 C C11 1.0 0.1264065149874896 0.36844292808287166 0.19131174966383502 1.0000 C C12 1.0 0.09767630758011533 0.3548773539933741 0.2210988577272075 1.0000 C C13 1.0 0.0907490313364462 0.37430770469390645 0.32048709670985437 1.0000 C C14 1.0 0.11196048986797752 0.4064067689038206 0.3857279182510169 1.0000 H H1 1.0 0.1322684436159495 0.3525940202991 0.11546611705735361 1.0000 C C15 1.0 0.19174016815412695 0.5651144435556871 0.3126318170690451 1.0000 C C16 1.0 0.21883934236066654 0.5708926222235706 0.26546388436871954 1.0000 C C17 1.0 0.22275931546149538 0.6284214978998179 0.18304794122908086 1.0000 C C18 1.0 0.19911833355409794 0.6819530124319816 0.1494890668671905 1.0000 C C19 1.0 0.17194952518786435 0.6786447181655593 0.19591002323298634 1.0000 C C20 1.0 0.16851076361198541 0.6194404299122453 0.27745904945313865 1.0000 H H2 1.0 0.20203256122385038 0.7279263178197449 0.0860015741727395 1.0000 C C21 1.0 0.1480349893169164 0.36453091681679467 0.7147924398739265 1.0000 C C22 1.0 0.1403227562828196 0.274506129625374 0.7441445177089251 1.0000 C C23 1.0 0.11015821270559341 0.271850678380617 0.7613036398735357 1.0000 C C24 1.0 0.09969017565493006 0.36273778711729826 0.7427845643150327 1.0000 C C25 1.0 0.0688853154534968 0.3724600742056952 0.7592611842997614 1.0000 C C26 1.0 0.057055318323937135 0.288783998126398 0.7898459947969898 1.0000 S S1 1.0 0.08250483495296945 0.19569926849759042 0.7998803092327893 1.0000 F F1 1.0 0.15893452481760756 0.20146280277553638 0.7530825028073698 1.0000 C C27 1.0 0.26093925633973686 0.5024272964114137 0.5860541820842379 1.0000 C C28 1.0 0.27358077772381045 0.5870573157758854 0.6083470736037483 1.0000 C C29 1.0 0.30086149163634346 0.5983026434817277 0.5599197133400081 1.0000 C C30 1.0 0.308941135208052 0.5216625188809312 0.5009726625492686 1.0000 S S2 1.0 0.28238459232080615 0.43338604058272473 0.5035364624435362 1.0000 C C31 1.0 0.3362971253482343 0.5438884370020171 0.4614960109074194 1.0000 C C32 1.0 0.34473334543689604 0.6329311175268977 0.494451321657867 1.0000 F F2 1.0 0.35200702517446153 0.4900085103526049 0.39921495392876605 1.0000 H H3 1.0 0.26344366773675204 0.6381885503569826 0.6567336445143481 1.0000 H H4 1.0 0.16989527704066965 0.41048099388599935 0.2292650402261463 1.0000 H H5 1.0 0.10691384728971666 0.41875582200635125 0.4625370472641049 1.0000 H H6 1.0 0.23693805048046981 0.5303285287226399 0.29464686268664225 1.0000 H H7 1.0 0.14754874273459592 0.6164679745814494 0.314419615825486 1.0000 C C33 1.0 0.07453085936261149 0.31998024669826397 0.1513909788328983 1.0000 H H8 1.0 0.05659557828607623 0.3706115775858503 0.1453662589801964 1.0000 H H9 1.0 0.08357795620295619 0.3082338567736231 0.07787304299660433 1.0000 H H10 1.0 0.0649407907627005 0.2538247246927829 0.17756693483130218 1.0000 S S3 1.0 0.25992477597309055 0.42497511628399853 0.796474702708259 1.0000 C C34 1.0 0.2641358358610742 0.29698638296014546 0.8153815709548221 1.0000 H H11 1.0 0.24628926507814902 0.26695077989593924 0.8580836226106267 1.0000 H H12 1.0 0.2844370947451329 0.2888264563981759 0.8564805283615011 1.0000 H H13 1.0 0.2661329175851446 0.2611978332925222 0.7445139184446893 1.0000 C C35 1.0 0.14664340960237662 0.7364285007716496 0.15793493358053803 1.0000 H H14 1.0 0.1324347057538381 0.6938354522027513 0.11056601198341191 1.0000 H H15 1.0 0.13323918690907408 0.7632867880282169 0.21846274917278835 1.0000 H H16 1.0 0.15415269970394194 0.7966363306750415 0.1144203451891682 1.0000 S S4 1.0 0.049720970166843306 0.480565647544395 0.7392260754488663 1.0000 C C36 1.0 0.01290550522362308 0.4497737198372485 0.779555705245283 1.0000 H H17 1.0 0.0 0.5138596794599355 0.770838257878792 1.0000 H H18 1.0 0.012833378780861132 0.4286652768747739 0.8569685028931457 1.0000 H H19 1.0 0.0036442902212241815 0.394128107843305 0.7335921087254881 1.0000 C C37 1.0 0.1958321465633616 0.37195818915477513 0.8560487111463385 1.0000 H H20 1.0 0.21199967159059824 0.40534501260399464 0.9035925372463323 1.0000 H H21 1.0 0.1740316004292454 0.3918469838309544 0.8806168415679012 1.0000 H H22 1.0 0.19757022720826453 0.29544161782150846 0.8655533133606147 1.0000 C C38 1.0 0.25176619660074445 0.6321994286664206 0.13040642385368728 1.0000 H H23 1.0 0.26959063466752814 0.6111823414187253 0.1791311496025984 1.0000 H H24 1.0 0.2519949908489387 0.5844670903015443 0.06676030702469041 1.0000 H H25 1.0 0.256386294656253 0.703182540830137 0.1028663219843829 1.0000 O O1 1.0 0.06231171229081987 0.35898267940702605 0.34627532450665294 1.0000 C C39 1.0 0.05378791699840623 0.3737520346287904 0.44622529516484183 1.0000 H H26 1.0 0.06591715326472761 0.32793636433590784 0.4967217506938518 1.0000 H H27 1.0 0.030703824065946822 0.355955292533362 0.4494919208651488 1.0000 H H28 1.0 0.05671390105126894 0.44745541038747 0.46854080995040903 1.0000 N N3 1.0 0.12267150905094704 0.41920165133888376 0.7148456403267976 1.0000 C C40 1.0 0.12132390944212021 0.5194388703656077 0.6914354271700961 1.0000 H H29 1.0 0.11478406332066557 0.5311334570152043 0.6148351062655855 1.0000 H H30 1.0 0.14278588235490233 0.5505840793597881 0.7026387229250287 1.0000 H H31 1.0 0.10592583383046954 0.5544142488496089 0.7406107767393956 1.0000 N N4 1.0 0.32234888680283513 0.6656325802751512 0.556531713702105 1.0000 C C41 1.0 0.3226127867763651 0.7507594051452162 0.6164723409846979 1.0000 H H32 1.0 0.34499748302753924 0.769735525149478 0.6346038128128716 1.0000 H H33 1.0 0.31084811088907416 0.7370541811926953 0.6849889662290445 1.0000 H H34 1.0 0.3122605245941028 0.8102296698752224 0.5785923916493486 1.0000 C C42 1.0 0.48767558842038433 0.8746526295956754 0.3676589136250812 1.0000 C C43 1.0 0.49881830734361937 0.7844846164680833 0.37420763483387526 1.0000 O O2 1.0 0.47649362437270004 0.7219757518318164 0.3970673968173084 1.0000 C C44 1.0 0.451999630796458 0.7747043975376107 0.40468718566707496 1.0000 C C45 1.0 0.45726252474558654 0.869125111232332 0.3871194079975146 1.0000 Si Si1 1.0 0.42118189816216905 0.9304363382902968 0.403575386905916 1.0000 C C46 1.0 0.40223784585093614 0.8143852400854532 0.4342473646546074 1.0000 C C47 1.0 0.42312739309609526 0.7437018067453192 0.43046512753432775 1.0000 Se Se1 1.0 0.40745424660908725 0.6238212220659997 0.4558949739215808 1.0000 C C48 1.0 0.37059132083321544 0.6859830423406192 0.4701569120576858 1.0000 C C49 1.0 0.37371584943466 0.7818444104549709 0.45560294510447774 1.0000 H H35 1.0 0.4205959932934741 1.0 0.4859906528121192 1.0000 H H36 1.0 0.40977536997014297 0.9766424754702354 0.3127229944554866 1.0000 H H37 1.0 0.5004215439777695 0.937000923536162 0.3522308582879762 1.0000 H H38 1.0 0.35504853455670665 0.8286996556583106 0.45798181876565125 1.0000 C C50 1.0 0.7067418664871588 0.5345085742703165 0.33963480566171395 1.0000 C C51 1.0 0.6910577371893085 0.5341008443519231 0.2516129938716187 1.0000 C C52 1.0 0.6612764294551152 0.565312138475756 0.24763272253755494 1.0000 C C53 1.0 0.6484788454180364 0.6045798689298663 0.3313542759203076 1.0000 C C54 1.0 0.6648790113159116 0.6113717719923867 0.42067899557634125 1.0000 C C55 1.0 0.6931996185383601 0.571659855607808 0.42618128243024506 1.0000 N N5 1.0 0.7069684864156172 0.5666318088830696 0.5144933872770383 1.0000 C C56 1.0 0.6952326567707484 0.6068394461646397 0.5925837474896626 1.0000 C C57 1.0 0.6691266382316812 0.6638545884881325 0.5817337276857234 1.0000 N N6 1.0 0.6540885716435265 0.6597515601966766 0.4988094154561393 1.0000 C C58 1.0 0.6584468170267275 0.7315508879981211 0.657360300581809 1.0000 C C59 1.0 0.6776124404137005 0.7835284887666925 0.7161159249063014 1.0000 C C60 1.0 0.6667534055538462 0.8507646658069246 0.7815696849785115 1.0000 C C61 1.0 0.6370293496678151 0.8679373475051692 0.7915616273932646 1.0000 C C62 1.0 0.617816666515501 0.8155071440100915 0.7315164924559812 1.0000 C C63 1.0 0.6283911290011922 0.7488561075950406 0.6651163713380068 1.0000 H H39 1.0 0.6819036485251697 0.8912926232738747 0.8262328232971509 1.0000 C C64 1.0 0.7096276498093456 0.5863148016838486 0.6886717905015373 1.0000 C C65 1.0 0.740040395182369 0.580391217202073 0.6928777570129518 1.0000 C C66 1.0 0.7542562017528135 0.5571562526313509 0.7806459704831159 1.0000 C C67 1.0 0.7373836780064265 0.5379740990833918 0.8641547294905794 1.0000 C C68 1.0 0.7069309920098817 0.5420387045822769 0.8618187099022238 1.0000 C C69 1.0 0.693295965233825 0.5667662374752768 0.7735298985474539 1.0000 H H40 1.0 0.7482109623800028 0.5186904846476132 0.9326342372659426 1.0000 C C70 1.0 0.6187292702370424 0.6435794112106078 0.3288937581498097 1.0000 C C71 1.0 0.608545575485235 0.7199530070308746 0.2755201876433139 1.0000 C C72 1.0 0.5793161011284326 0.7356983607753789 0.300483400250326 1.0000 C C73 1.0 0.5716870690701894 0.6666008505807435 0.36965318882872805 1.0000 C C74 1.0 0.5422309387288068 0.6732744167192427 0.40394140767626074 1.0000 C C75 1.0 0.5277982186697577 0.7481178858243143 0.35956733734169294 1.0000 S S5 1.0 0.550095169268868 0.8097101430194347 0.27315026943135196 1.0000 F F3 1.0 0.6245542112499235 0.7710325530364522 0.21154939606216647 1.0000 C C76 1.0 0.7368855086976622 0.49825615703970033 0.34704771339772683 1.0000 C C77 1.0 0.7458000892050539 0.4065030028088227 0.3533107621107432 1.0000 C C78 1.0 0.7766366898246503 0.39942484367258696 0.36158810702404276 1.0000 C C79 1.0 0.7911116064789079 0.48622886465667814 0.36129832651786825 1.0000 S S6 1.0 0.7664659640076278 0.5797036374594196 0.3516619523169469 1.0000 C C80 1.0 0.8209184870299956 0.4657890491589923 0.36777800699373764 1.0000 C C81 1.0 0.8247038377605215 0.36840164962206834 0.37320934953725743 1.0000 F F4 1.0 0.8427824001637092 0.5291623214367983 0.3711105095399591 1.0000 H H41 1.0 0.7307118469109078 0.3477978042323256 0.3526544085968853 1.0000 H H42 1.0 0.7009211169520297 0.7729054206507548 0.7104742540399955 1.0000 H H43 1.0 0.6137907953514641 0.7103659961871471 0.6171810284867628 1.0000 H H44 1.0 0.7524996366411306 0.5933322693321889 0.626220243274546 1.0000 H H45 1.0 0.6696831543326501 0.5697765347206628 0.7706752869920438 1.0000 C C82 1.0 0.6253068655938695 0.9400890208293288 0.8627255531400024 1.0000 H H46 1.0 0.6105981538058092 0.9076742480830631 0.9165545800259178 1.0000 H H47 1.0 0.6430483497957673 0.9745598136170358 0.9025711096874456 1.0000 H H48 1.0 0.6126196860260191 0.9942058897625519 0.8242920785700734 1.0000 S S7 1.0 0.7087726277491484 0.4877412128183091 0.1426095017981756 1.0000 C C83 1.0 0.7113855163585869 0.5938959751222872 0.06473186288506196 1.0000 H H49 1.0 0.6900723378633002 0.6192577477637614 0.041230436077527854 1.0000 H H50 1.0 0.7238747283303907 0.5723493871581625 6.565277098525045e-17 1.0000 H H51 1.0 0.723196975451398 0.6493500264257089 0.10356154653458335 1.0000 C C84 1.0 0.6892331704787718 0.5217852768866413 0.9534424742145746 1.0000 H H52 1.0 0.6874686275118179 0.5847784769880852 1.0 1.0000 H H53 1.0 0.6670926641275317 0.4995668050657634 0.9348609930131178 1.0000 H H54 1.0 0.699248132415347 0.46627243352652104 0.9980746013859705 1.0000 S S8 1.0 0.5272037719414067 0.6032040921808495 0.5014042807833591 1.0000 C C85 1.0 0.5067491960955899 0.5125230548369415 0.4327023054575334 1.0000 H H55 1.0 0.49717559756656887 0.4661612299868522 0.48828314188514876 1.0000 H H56 1.0 0.5211982508420302 0.47160901881251965 0.38521695381780974 1.0000 H H57 1.0 0.4895161613763678 0.5453650119972544 0.38946350236329164 1.0000 C C86 1.0 0.6436667492981735 0.5550712835114983 0.15416327927586182 1.0000 H H58 1.0 0.6519804765268976 0.49729769511638444 0.10908903852986424 1.0000 H H59 1.0 0.6207867454431599 0.5421246188738454 0.17152199425431552 1.0000 H H60 1.0 0.6443619049515601 0.61963039392883 0.10982212027313987 1.0000 C C87 1.0 0.7871447681734312 0.5538999201904158 0.7853494732397194 1.0000 H H61 1.0 0.7965184338676322 0.5329222783743379 0.714537266669702 1.0000 H H62 1.0 0.7961370099795475 0.6233306708480139 0.8039334392911408 1.0000 H H63 1.0 0.7946767154610871 0.5042295199487273 0.8415620086731239 1.0000 O O3 1.0 0.588884657553931 0.8356223842139248 0.7436903965110532 1.0000 C C88 1.0 0.568077898895872 0.787887307941351 0.6835968913958496 1.0000 H H64 1.0 0.5718046523497194 0.8016816080819631 0.6050801329295395 1.0000 H H65 1.0 0.5468830129243145 0.815938530534008 0.7048457532384848 1.0000 H H66 1.0 0.5683871583788783 0.7115972457029571 0.6967304840373437 1.0000 N N7 1.0 0.5956419591390523 0.6103337987538678 0.38654461272931095 1.0000 C C89 1.0 0.5972059553454597 0.5285500427061504 0.45155619975952765 1.0000 H H67 1.0 0.5999304583337673 0.5496358065858239 0.5285243499009743 1.0000 H H68 1.0 0.6157728474634114 0.4854339374557302 0.4296618991198647 1.0000 H H69 1.0 0.5773681265255131 0.48682325431926754 0.445050329075466 1.0000 N N8 1.0 0.7967458800692946 0.32798673693143937 0.3685039258101836 1.0000 C C90 1.0 0.78972138657341 0.22812541437507422 0.3618097759004502 1.0000 H H70 1.0 0.8076956131961255 0.1902740106103026 0.3272287702834329 1.0000 H H71 1.0 0.7703172680794126 0.21962599358566331 0.3160688185401883 1.0000 H H72 1.0 0.7854697265141468 0.19720941304983347 0.4344627554819349 1.0000 C C91 1.0 0.9712742645299283 0.1192470556225314 0.40404045650525505 1.0000 C C92 1.0 0.9796482737228466 0.19006646665943527 0.3422014801927099 1.0000 O O4 1.0 0.9565217406192962 0.24905299610145643 0.32155423906683545 1.0000 C C93 1.0 0.933563472079582 0.21334168163682393 0.37218160096788844 1.0000 C C94 1.0 0.9409536801936429 0.13355783386668546 0.4245833341839407 1.0000 Si Si2 1.0 0.906591148813902 0.09451550288056479 0.4883215970193395 1.0000 C C95 1.0 0.8850401530221362 0.19668272755105548 0.43312331143430227 1.0000 C C96 1.0 0.9040363016561447 0.24826196788551388 0.37477157993083815 1.0000 Se Se2 1.0 0.8861827729456936 0.35385314078141356 0.3172415865979645 1.0000 C C97 1.0 0.8513625481764479 0.31531240710416353 0.38414790747681793 1.0000 C C98 1.0 0.8564156285574488 0.23427826101601681 0.43787340982341094 1.0000 H H73 1.0 0.8957813028930961 0.0 0.45686183712133943 1.0000 H H74 1.0 0.9080225504634989 0.09672128111098144 0.5981412090029745 1.0000 H H75 1.0 0.9852781944901775 0.06385131780485473 0.43138081209862494 1.0000 H H76 1.0 0.8394720463395771 0.20310642039695134 0.4831169143554531 1.0000 H H77 1.0 0.03456802461528015 0.27392896618423457 0.8069677790234522 1.0000 H H78 1.0 0.9999999999999999 0.20863303412213954 0.30761894926850303 1.0000