data_TTF_BTD_AA
_chemical_formula_structural       CSC2SCSC2SC24H15CHC3N4H4C6H4C2HC6H4C6H2N2SC4H3C6H4C6H2N2SCSC2SCSC2SC24H15CHC3N4H4C6H4C2HC6H4C6H2N2SC4H3C6H4C6H2N2S
_chemical_formula_sum              "C140 S12 H80 N16"
_cell_length_a       32.927520391407505
_cell_length_b       33.103437426992436
_cell_length_c       7.83288778054469
_cell_angle_alpha    101.35991474759837
_cell_angle_beta     76.2814499680127
_cell_angle_gamma    104.37741689941355

_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  0.5824610926824197  0.3624436997874319  0.23103495718599182  1.0000
  S   S1        1.0  0.6039426187991787  0.4154653562851028  0.20592386879961974  1.0000
  C   C2        1.0  0.5550634507927075  0.42929985175303725  0.21078116591991794  1.0000
  C   C3        1.0  0.519723699702043  0.3967157796516168  0.21567828167248437  1.0000
  S   S2        1.0  0.5283903510455459  0.34620030121143464  0.21613623647725558  1.0000
  C   C4        1.0  0.6057750362998267  0.3363902108897849  0.2568799911732885  1.0000
  S   S3        1.0  0.6598213667263996  0.35301439959009046  0.27138605575917846  1.0000
  C   C5        1.0  0.668775609464538  0.3028864560138938  0.27628136804598785  1.0000
  C   C6        1.0  0.6336685601949663  0.2700665889457627  0.28154931771520314  1.0000
  S   S4        1.0  0.5847599347623659  0.28326249180695046  0.28067017168118996  1.0000
  C   C7        1.0  0.7142330056392517  0.30404092288865564  0.2669862740783786  1.0000
  C   C8        1.0  0.6295629673387309  0.22557427509335004  0.29289100618889974  1.0000
  C   C9        1.0  0.4743661314033769  0.39638351942877276  0.2271247091841863  1.0000
  C   C10       1.0  0.5592406469849275  0.4740566407705768  0.20355293593886703  1.0000
  C   C11       1.0  0.7390955531697782  0.33970601963394936  0.35420732850012526  1.0000
  C   C12       1.0  0.7825429972759824  0.34358900982220253  0.3401031251648667  1.0000
  C   C13       1.0  0.8032705298395425  0.31190396564445  0.23752772935938948  1.0000
  C   C14       1.0  0.778779996974009  0.2763900107196748  0.15019721958162544  1.0000
  C   C15       1.0  0.7352426216580162  0.2725616928247028  0.16368648266739888  1.0000
  C   C16       1.0  0.659588116603437  0.21077354955176675  0.35338647329756506  1.0000
  C   C17       1.0  0.6554602427256498  0.16840564601249058  0.3578138735018577  1.0000
  C   C18       1.0  0.6204944281709928  0.13842221112186676  0.30428181026445444  1.0000
  C   C19       1.0  0.5898556890135566  0.15294836805062326  0.24861635089794115  1.0000
  C   C20       1.0  0.5940701233243484  0.19544229554027803  0.24373290247116208  1.0000
  C   C21       1.0  0.5944586863260369  0.5041360128963276  0.25686678299630533  1.0000
  C   C22       1.0  0.5985046048614644  0.5468053593717879  0.2581921824989472  1.0000
  C   C23       1.0  0.5676696090188663  0.5616491328427831  0.20470068824922577  1.0000
  C   C24       1.0  0.5336043792868571  0.53179166023589  0.14397302622100852  1.0000
  C   C25       1.0  0.5296087353164026  0.48909963043686006  0.14266396410163915  1.0000
  C   C26       1.0  0.448649919743933  0.36142155837844525  0.13996457119627254  1.0000
  C   C27       1.0  0.4053647062457648  0.3588795651170597  0.1545409181273323  1.0000
  C   C28       1.0  0.3857258694933344  0.39127922327142434  0.2574633170809836  1.0000
  C   C29       1.0  0.41105249904422736  0.42595254557614964  0.3456030242208282  1.0000
  C   C30       1.0  0.45432911084239047  0.4284081513231584  0.33170622434565267  1.0000
  H   H1        1.0  0.7234404490936532  0.36420183295089037  0.4376986411133594  1.0000
  H   H2        1.0  0.801363335756015  0.3709546666176213  0.4096266509220945  1.0000
  H   H3        1.0  0.7944079367960941  0.2517065050353975  0.06765007003203981  1.0000
  H   H4        1.0  0.7173112507082237  0.244954126751109  0.09247928681296047  1.0000
  H   H5        1.0  0.6786630554780182  0.15746984789936602  0.4064595930324382  1.0000
  H   H6        1.0  0.5626225814283815  0.1302425896856247  0.20543228784744255  1.0000
  H   H7        1.0  0.5705192457930338  0.20524403866154384  0.19276747456650997  1.0000
  H   H8        1.0  0.6180240050682683  0.4938371286074289  0.30584327482884516  1.0000
  H   H9        1.0  0.6251750710789394  0.569711687804548  0.3042551531907556  1.0000
  H   H10       1.0  0.5103702876126923  0.5424830539066512  0.09410094553370049  1.0000
  H   H11       1.0  0.5033424798839881  0.46669723015075987  0.0929075469972665  1.0000
  H   H12       1.0  0.46351788479211237  0.33647709880193766  0.05564713520381377  1.0000
  H   H13       1.0  0.38598020125319327  0.3321283147897048  0.08428004426995227  1.0000
  H   H14       1.0  0.3961957973868785  0.4510856108067594  0.4287890028049794  1.0000
  H   H15       1.0  0.47291358896464697  0.45544707897685954  0.40308232221019485  1.0000
  C   C31       1.0  0.8489801926575953  0.3153402579149719  0.22083430680321542  1.0000
  H   H16       1.0  0.6863578897703395  0.23339523978692966  0.3985403666619738  1.0000
  C   C32       1.0  0.6146234334417437  0.09361953690444955  0.3076448290022941  1.0000
  C   C33       1.0  0.5700497930196151  0.6064185539496462  0.2119235554007518  1.0000
  C   C34       1.0  0.3404910569348887  0.39012874461197505  0.27399354854925323  1.0000
  N   N1        1.0  0.5957637187294876  0.6347929265836533  0.2962537468196182  1.0000
  N   N2        1.0  0.8728739666479356  0.3480573673713047  0.2922308125378436  1.0000
  N   N3        1.0  0.3149904997612214  0.35888957940070193  0.20228089412139771  1.0000
  N   N4        1.0  0.6382009949760236  0.0783854770186453  0.3776867940778288  1.0000
  H   H17       1.0  0.8621643674475609  0.2882875732785961  0.140507322141802  1.0000
  H   H18       1.0  0.5883427985101742  0.07333429053259354  0.24518346612314823  1.0000
  H   H19       1.0  0.5483340204203986  0.6142528031208696  0.14125380396651865  1.0000
  H   H20       1.0  0.3289242012783715  0.4179901171267169  0.35486369771915033  1.0000
  C   C35       1.0  0.6009719921670317  0.765668018822423  0.3593374976575693  1.0000
  C   C36       1.0  0.6355152951296192  0.7494800382576637  0.3734147280166948  1.0000
  C   C37       1.0  0.6328485424858584  0.7063731830450463  0.3527311197438026  1.0000
  C   C38       1.0  0.5958585400370447  0.6775587661902847  0.3123625235113322  1.0000
  C   C39       1.0  0.5611105476099162  0.693763174592686  0.2993498032467656  1.0000
  C   C40       1.0  0.563577307848757  0.7368438306838149  0.3231189235492666  1.0000
  H   H21       1.0  0.6590874579995181  0.6938141392121392  0.3691963318515926  1.0000
  H   H22       1.0  0.5315910353337674  0.6723272505629833  0.272353516726337  1.0000
  H   H23       1.0  0.5365579927148386  0.7487105728464324  0.310591185278407  1.0000
  H   H24       1.0  0.6642643750640611  0.7712233362597805  0.40742490072490367  1.0000
  C   C41       1.0  0.2403592775179049  0.32513539054730217  0.24278262338082934  1.0000
  C   C42       1.0  0.19788750575741776  0.32623413758259084  0.25649218270088175  1.0000
  H   H25       1.0  0.17312570629833698  0.2983872978473855  0.2863370224928416  1.0000
  C   C43       1.0  0.6294727717863724  1.035238142726931  0.38608566525579163  1.0000
  C   C44       1.0  0.663016659101657  1.0183241236975773  0.4060106688935273  1.0000
  C   C45       1.0  0.6571325297623642  0.975702469918156  0.4134922655261763  1.0000
  C   C46       1.0  0.617259176728287  0.9481177184132683  0.4051445019537789  1.0000
  C   C47       1.0  0.5832240022868161  0.9654532643959611  0.39340945047601106  1.0000
  C   C48       1.0  0.5891646315839224  1.0079370807701664  0.3837748946063592  1.0000
  H   H26       1.0  0.6835022487112773  0.9635859598745732  0.4318186076211628  1.0000
  H   H27       1.0  0.5519838655852598  0.944989740182377  0.38798411914520325  1.0000
  H   H28       1.0  0.5620060879493303  1.0201311825492598  0.374616799069863  1.0000
  H   H29       1.0  0.6936687906626535  1.039758843299397  0.4161166033862265  1.0000
  C   C49       1.0  0.6121674744553562  0.902700996166718  0.4033086710203856  1.0000
  C   C50       1.0  0.57370236450988  0.8765230309752676  0.48486018775714557  1.0000
  C   C51       1.0  0.569911629286563  0.8313087653381621  0.4730608409688758  1.0000
  C   C52       1.0  0.6043083494978098  0.8113364843754801  0.37932556465655254  1.0000
  C   C53       1.0  0.6412116933369865  0.8381196930644432  0.30606381350908485  1.0000
  C   C54       1.0  0.6449114500523089  0.8818829894222711  0.31731857397910984  1.0000
  H   H30       1.0  0.6680710828173594  0.8243835983713177  0.22927147530735087  1.0000
  H   H31       1.0  0.6744220413008842  0.9000071935613249  0.24772310313409052  1.0000
  N   N5        1.0  0.5384255702793881  0.8898146933619719  0.5821109331043637  1.0000
  N   N6        1.0  0.5320723510135857  0.8118119486668335  0.5623334670864651  1.0000
  S   S5        1.0  0.5048753726793161  0.848238272225183  0.6490226666501784  1.0000
  C   C55       1.0  0.18589116029955952  0.36280411242478566  0.23694635977492157  1.0000
  C   C56       1.0  0.2184990791613525  0.3985016799200758  0.20302655226126087  1.0000
  C   C57       1.0  0.260994003263058  0.3978133153015964  0.19241427628973745  1.0000
  C   C58       1.0  0.2727239472823069  0.3612871438882156  0.21406983164290924  1.0000
  H   H32       1.0  0.28588937008326365  0.4255003069497681  0.16158370338749364  1.0000
  H   H33       1.0  0.24933857393077988  0.2968537141455664  0.25997415986645844  1.0000
  H   H34       1.0  0.21027824382281643  0.42672276419663585  0.18136524693908634  1.0000
  C   C59       1.0  -0.08404795684460899  0.3495103801730016  0.2828083784781985  1.0000
  C   C60       1.0  -0.0686095150306163  0.31520124967194907  0.3049241234735877  1.0000
  C   C61       1.0  -0.025441601833809238  0.31931116228124756  0.3014937570258337  1.0000
  C   C62       1.0  0.004145075090036482  0.3573616446915156  0.2735103864816199  1.0000
  C   C63       1.0  -0.011580374899685188  0.3915908497273745  0.2526228067133194  1.0000
  C   C64       1.0  -0.05474949289482436  0.3878817114424625  0.25922581098514  1.0000
  H   H35       1.0  -0.014523515958954002  0.29300797839011794  0.32768950078539916  1.0000
  H   H36       1.0  0.010538199406463888  0.421247076519402  0.2287828684897658  1.0000
  H   H37       1.0  -0.06669096915753601  0.4144297073129267  0.2421195826563187  1.0000
  H   H38       1.0  -0.0911138302925252  0.28583707075164944  0.3327493281914828  1.0000
  C   C65       1.0  0.04980736355010929  0.360365542296241  0.26587718073244  1.0000
  C   C66       1.0  0.07744770585796348  0.39755529057345285  0.3349679006875997  1.0000
  C   C67       1.0  0.12239700225406694  0.3986545091021193  0.3264456036581663  1.0000
  C   C68       1.0  0.14077059199866526  0.36279890842764756  0.24745229226764068  1.0000
  C   C69       1.0  0.11273136231195624  0.32761011054376293  0.18194457733588665  1.0000
  C   C70       1.0  0.06920279766258694  0.32645854621413467  0.19083682546478148  1.0000
  H   H39       1.0  0.12528173241209092  0.2997886205954393  0.11499102840926782  1.0000
  H   H40       1.0  0.0501033731756448  0.29780633498756187  0.13003593388289741  1.0000
  N   N7        1.0  0.06567860427918987  0.43392733519111487  0.41771175204219035  1.0000
  N   N8        1.0  0.14313507505127385  0.4356619563026711  0.4038816652778791  1.0000
  S   S6        1.0  0.1081626308616231  0.46528110191995237  0.47635888506424606  1.0000
  C   C71       1.0  0.5824521860312687  0.36239678375980044  0.731001292620921  1.0000
  S   S7        1.0  0.6039367151765599  0.4154176169702476  0.7058776856238883  1.0000
  C   C72       1.0  0.5550577596479653  0.42925550890914616  0.7107632716169139  1.0000
  C   C73       1.0  0.519717134677373  0.396672295519726  0.7156515766673016  1.0000
  S   S8        1.0  0.5283815439078126  0.3461556164906593  0.7161015078346716  1.0000
  C   C74       1.0  0.6057673315909718  0.3363452701226316  0.7568521672472142  1.0000
  S   S9        1.0  0.6598137294272695  0.35297461221248694  0.7713570989638541  1.0000
  C   C75       1.0  0.6687719153775764  0.3028498724880899  0.776261238779198  1.0000
  C   C76       1.0  0.6336679614928008  0.27002712910319093  0.781539295026766  1.0000
  S   S10       1.0  0.5847570235752191  0.2832170577531818  0.7806422230440758  1.0000
  C   C77       1.0  0.7142303212518528  0.30400783983579055  0.7669550818427241  1.0000
  C   C78       1.0  0.6295677974884201  0.22553677201983544  0.7928938375223031  1.0000
  C   C79       1.0  0.47436041589234756  0.3963430353674717  0.7270856075515547  1.0000
  C   C80       1.0  0.5592379625220466  0.4740137981348312  0.7035529505019376  1.0000
  C   C81       1.0  0.7390913905109643  0.3396749011493611  0.8541616656991468  1.0000
  C   C82       1.0  0.7825409793243644  0.34356493452652653  0.8400426500416863  1.0000
  C   C83       1.0  0.8032715895605038  0.3118818902114871  0.7374816784670395  1.0000
  C   C84       1.0  0.77878122957179  0.27636393885662797  0.6501664375916081  1.0000
  C   C85       1.0  0.7352432103947514  0.27253012252882997  0.6636570745168506  1.0000
  C   C86       1.0  0.6595950091510047  0.21073862825612824  0.8533885145645718  1.0000
  C   C87       1.0  0.6554680771387758  0.16837140606277504  0.8578311228659847  1.0000
  C   C88       1.0  0.6205019537646724  0.13838593187890885  0.8043129286598458  1.0000
  C   C89       1.0  0.5898622761035318  0.15290969771454468  0.7486418911455329  1.0000
  C   C90       1.0  0.5940755684154886  0.19540250963477493  0.7437444532264113  1.0000
  C   C91       1.0  0.5944558559543076  0.5040908919670377  0.7568852806704248  1.0000
  C   C92       1.0  0.5985035180922585  0.5467607128091921  0.7582187723121528  1.0000
  C   C93       1.0  0.5676724387042823  0.5616065777956563  0.704707677432931  1.0000
  C   C94       1.0  0.5336067492544915  0.5317517430200507  0.6439734606390175  1.0000
  C   C95       1.0  0.5296079785005261  0.4890592642707599  0.6426642379015313  1.0000
  C   C96       1.0  0.4486435984982699  0.3613881711812807  0.6398893398710128  1.0000
  C   C97       1.0  0.40535999875193246  0.3588541270845948  0.6544559571502122  1.0000
  C   C98       1.0  0.3857245133938339  0.39125392800519765  0.7574032169477124  1.0000
  C   C99       1.0  0.4110517529886805  0.42591931342883815  0.8455794908697362  1.0000
  C   C100      1.0  0.4543262386588842  0.42836651965284867  0.8316943598256851  1.0000
  H   H41       1.0  0.7234367922573244  0.36416935805901296  0.9376673145497588  1.0000
  H   H42       1.0  0.8013472777450488  0.37093763937233704  0.9095859414169423  1.0000
  H   H43       1.0  0.7944123491848964  0.25168156911401657  0.5676285705480857  1.0000
  H   H44       1.0  0.7173160720563355  0.24492129681021466  0.5924389548297391  1.0000
  H   H45       1.0  0.6786735804220266  0.15744044979967659  0.9064788940590466  1.0000
  H   H46       1.0  0.5626305655318852  0.13020145744423067  0.7054585994539061  1.0000
  H   H47       1.0  0.5705249320699504  0.20520206057012164  0.6927688916300079  1.0000
  H   H48       1.0  0.6180181790250393  0.49378824644463437  0.8058657478936121  1.0000
  H   H49       1.0  0.6251713517387028  0.5696680376970775  0.8042992273527748  1.0000
  H   H50       1.0  0.5103746713522334  0.5424450351731995  0.5940962961897542  1.0000
  H   H51       1.0  0.5033416730676156  0.4666570244599112  0.5929069703624198  1.0000
  H   H52       1.0  0.46350900135437495  0.33644291872350046  0.5555642278843326  1.0000
  H   H53       1.0  0.3859686037216282  0.33210878068819044  0.5841950681945147  1.0000
  H   H54       1.0  0.39619652547557144  0.4510502617771697  0.9287934148439171  1.0000
  H   H55       1.0  0.47291275209121275  0.4553966389340493  0.9031055628217672  1.0000
  C   C101      1.0  0.8489823000471484  0.315322602796166  0.720783766155776  1.0000
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