data_TTF_Ph2_AA
_chemical_formula_structural       CSC2SCSC2SC24H15CHC3N4H4C6H4C6H4C6H4C6H4CSC2SCSC2SC24H15CHC3N4H4C6H4C6H4C6H4C6H4
_chemical_formula_sum              "C116 S8 H72 N8"
_cell_length_a       28.554493338392717
_cell_length_b       28.692566191540994
_cell_length_c       7.393021881244171
_cell_angle_alpha    90.15492409706411
_cell_angle_beta     89.28878930560371
_cell_angle_gamma    109.96916586850648

_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  0.5329330603064704  0.31474623048320804  0.11193653743455485  1.0000
  S   S1        1.0  0.5056211531051048  0.24991374175285924  0.11145210090244732  1.0000
  C   C2        1.0  0.561804172035316  0.2380919966971475  0.12979655702772505  1.0000
  C   C3        1.0  0.6053313646209787  0.2775868554571811  0.1192787190943681  1.0000
  S   S2        1.0  0.5980213351797237  0.33609010520646365  0.08822634319266495  1.0000
  C   C4        1.0  0.5067388265378183  0.3462711036297669  0.12405152660606125  1.0000
  S   S3        1.0  0.44149083324863275  0.3275952056150333  0.1328634821386836  1.0000
  C   C5        1.0  0.43843357407272715  0.38708394177217975  0.17631253989305315  1.0000
  C   C6        1.0  0.482822260160721  0.42561616151956716  0.17322150508245046  1.0000
  S   S4        1.0  0.536418234836869  0.4107688044463123  0.12120745957607101  1.0000
  C   C7        1.0  0.3877728343930129  0.38885642125884157  0.18509036968473017  1.0000
  C   C8        1.0  0.49225137966018795  0.4787376553862026  0.19872886766123488  1.0000
  C   C9        1.0  0.6568052949160933  0.278781359930466  0.1339992784250795  1.0000
  C   C10       1.0  0.5550442535198722  0.1848187564872111  0.14658024185915608  1.0000
  C   C11       1.0  0.3482129858963055  0.3478407059464396  0.25307682618069  1.0000
  C   C12       1.0  0.2993566094108324  0.3465324910903944  0.24748163847359195  1.0000
  C   C13       1.0  0.2877532287746114  0.38629113984395835  0.17306705388743748  1.0000
  C   C14       1.0  0.3270396151886422  0.4274190160304941  0.10657705429264258  1.0000
  C   C15       1.0  0.37606227360349287  0.42881593540907537  0.11217505111708172  1.0000
  C   C16       1.0  0.46931565126071023  0.496894097302261  0.33934897637236827  1.0000
  C   C17       1.0  0.4794053691020826  0.5473508228357098  0.360847557116164  1.0000
  C   C18       1.0  0.5126961320737172  0.581792895221924  0.24224165870861572  1.0000
  C   C19       1.0  0.5361834482144271  0.5638209978865325  0.10416998560612778  1.0000
  C   C20       1.0  0.5264217196165266  0.5132668814234657  0.08377471384939256  1.0000
  C   C21       1.0  0.5360798958024728  0.1588555209710756  0.3078047885123547  1.0000
  C   C22       1.0  0.5320221497815858  0.1094894349413495  0.32626744624203213  1.0000
  C   C23       1.0  0.5459920098931744  0.08444228187109099  0.18263958149422002  1.0000
  C   C24       1.0  0.5624774952757675  0.10975719243330133  0.018620560875438816  1.0000
  C   C25       1.0  0.5669894050184988  0.159310025309709  0.0009413897695797014  1.0000
  C   C26       1.0  0.6966326833772051  0.32381741563434624  0.10443723296671321  1.0000
  C   C27       1.0  0.7457912046889369  0.3274602368256632  0.1271576317498173  1.0000
  C   C28       1.0  0.7579594842655524  0.2859184800860483  0.1790868101190183  1.0000
  C   C29       1.0  0.718689452496513  0.24083482565277026  0.2058639881527761  1.0000
  C   C30       1.0  0.6693980388512213  0.23718820796319412  0.18475817228082106  1.0000
  H   H1        1.0  0.356418394242653  0.31686305438088846  0.31322134239251803  1.0000
  H   H2        1.0  0.2689828471212153  0.3148645937630323  0.3006306148317728  1.0000
  H   H3        1.0  0.3186260087810429  0.4583904097665913  0.046730794706104674  1.0000
  H   H4        1.0  0.4055763967276875  0.46058164030891147  0.05548189495083216  1.0000
  H   H5        1.0  0.46162915733654414  0.5613720756687915  0.46926488275584005  1.0000
  H   H6        1.0  0.5628215152542264  0.5898809908515308  0.013100838741149734  1.0000
  H   H7        1.0  0.5449691999504397  0.5002036932831809  -0.024763886897525452  1.0000
  H   H8        1.0  0.5257207685392605  0.17831544179538555  0.41990388810057794  1.0000
  H   H9        1.0  0.5184641339412336  0.08946791846085216  0.4522629579984205  1.0000
  H   H10       1.0  0.5729036211216982  0.09065833110372722  -0.09481488676526297  1.0000
  H   H11       1.0  0.580891866971937  0.17927041835417443  -0.12470013860003185  1.0000
  H   H12       1.0  0.6888059569017725  0.35681958957591536  0.0624346989723245  1.0000
  H   H13       1.0  0.7758742444382983  0.36270863927514385  0.10633820310063649  1.0000
  H   H14       1.0  0.727088720832077  0.20810917852081193  0.24816615413918752  1.0000
  H   H15       1.0  0.6404191892044354  0.2017046185785971  0.20972895999299276  1.0000
  C   C31       1.0  0.2365170814509982  0.38529530622265884  0.16337575043586164  1.0000
  H   H16       1.0  0.44362153037547447  0.4705199466905618  0.43169171694769115  1.0000
  C   C32       1.0  0.5226082535854544  0.6349900756892606  0.25410569991033366  1.0000
  C   C33       1.0  0.5444330576886562  0.03330751811786537  0.20007899555785794  1.0000
  C   C34       1.0  0.8089986886429941  0.2884135223860492  0.2083625495642705  1.0000
  N   N1        1.0  0.5363738322290588  0.010292364684577242  0.3529960832791736  1.0000
  N   N2        1.0  0.2003669965783146  0.349911381792068  0.23571264084513177  1.0000
  N   N3        1.0  0.8462271799490336  0.329404929393365  0.20336404793026527  1.0000
  N   N4        1.0  0.5047303290251661  0.6547733656048619  0.3822708680742248  1.0000
  H   H17       1.0  0.23093938552670704  0.4163752115585973  0.08890962230473079  1.0000
  H   H18       1.0  0.5452243365630153  0.6572835128737671  0.1416076364604892  1.0000
  H   H19       1.0  0.5507307704183363  0.01545690136985594  0.0737069305043611  1.0000
  H   H20       1.0  0.8138678531745689  0.2526825972493659  0.23930287003400225  1.0000
  C   C35       1.0  0.5333607168185216  0.8619597761620459  0.39244999383575296  1.0000
  C   C36       1.0  0.5032632512554784  0.8806975367400575  0.5029668561708901  1.0000
  C   C37       1.0  0.5056932565621943  0.9297116204739287  0.4909978831627829  1.0000
  C   C38       1.0  0.5377235130363215  0.9622134254776272  0.3646195540400702  1.0000
  C   C39       1.0  0.5700895550100794  0.9447493092683811  0.26139532386836223  1.0000
  C   C40       1.0  0.5677138239643318  0.8957517650345722  0.27553153675438374  1.0000
  H   H21       1.0  0.4819257009050877  0.9436019077434789  0.5760612844336576  1.0000
  H   H22       1.0  0.5974693860035185  0.9698397107545951  0.16993902005054218  1.0000
  H   H23       1.0  0.5923777021681665  0.8834000429752884  0.18927170297079532  1.0000
  H   H24       1.0  0.4776832073695376  0.8566234058533326  0.6015585381039956  1.0000
  C   C41       1.0  0.8947521145174535  0.3291734182278193  0.22054174821209094  1.0000
  C   C42       1.0  -0.06938737437873947  0.3713360867229383  0.29522499849823874  1.0000
  C   C43       1.0  -0.019950247957965267  0.37455078914642925  0.3079978974790847  1.0000
  C   C44       1.0  -0.003597287289961103  0.3364745057609533  0.24279192832717422  1.0000
  C   C45       1.0  -0.03969888550636581  0.2942821291746042  0.1692413283001603  1.0000
  C   C46       1.0  -0.08935727337856775  0.2904662097639149  0.15841370243524905  1.0000
  H   H25       1.0  -0.08163322346351226  0.4012022130602423  0.3444728106179203  1.0000
  H   H26       1.0  0.006645947456324976  0.4071173958439956  0.3710971978686881  1.0000
  H   H27       1.0  -0.027939411446558555  0.2651077052156217  0.11036163223305084  1.0000
  H   H28       1.0  -0.11574213909754727  0.25855188619304137  0.09104416629024858  1.0000
  C   C47       1.0  0.5147921575967158  0.7059922613215082  0.38421257187683966  1.0000
  C   C48       1.0  0.47815480852479786  0.7228557965826563  0.4609205941083446  1.0000
  C   C49       1.0  0.4843296044542868  0.7729356705210904  0.46301281249073584  1.0000
  C   C50       1.0  0.5280993919640729  0.8089744674408129  0.3951241448348668  1.0000
  C   C51       1.0  0.5655383435090408  0.7918742231169198  0.32592464356620143  1.0000
  C   C52       1.0  0.5590977808804118  0.7416957483701254  0.3189339428343784  1.0000
  H   H29       1.0  0.45392799262640954  0.7841317404313093  0.5151475565806226  1.0000
  H   H30       1.0  0.6008283868471208  0.8183625082990033  0.27788958795771845  1.0000
  H   H31       1.0  0.5893044662938216  0.7302132122216628  0.2658989656499452  1.0000
  H   H32       1.0  0.44409627664956763  0.6953725284988213  0.513695270463565  1.0000
  C   C53       1.0  0.0493360349543059  0.34106017402524186  0.2441192383514032  1.0000
  C   C54       1.0  0.08745773714810214  0.38760945205509595  0.2291561116786646  1.0000
  C   C55       1.0  0.13738686758169874  0.39202409747207434  0.22524341031071332  1.0000
  C   C56       1.0  0.15152803315362326  0.34959178640969585  0.2363815875382061  1.0000
  C   C57       1.0  0.11363095954961958  0.3032427061555996  0.25798634121015196  1.0000
  C   C58       1.0  0.06384040310787834  0.2990489415313312  0.2594460085369784  1.0000
  H   H33       1.0  0.07749278056784831  0.42091908683118784  0.21658555732689777  1.0000
  H   H34       1.0  0.1658466090201524  0.42875136943542  0.21501439303002245  1.0000
  H   H35       1.0  0.12475757329983224  0.27073920137785484  0.2740462955295566  1.0000
  H   H36       1.0  0.03545816386335022  0.2626366446951378  0.2785891169655034  1.0000
  C   C59       1.0  0.6342871715717723  0.33577151003531697  0.6076437017014985  1.0000
  S   S5        1.0  0.661649637332685  0.40057915364178165  0.6038791177834568  1.0000
  C   C60       1.0  0.605520201770922  0.4124899442999658  0.6274901398798968  1.0000
  C   C61       1.0  0.5619759073370718  0.3729699010972737  0.6210190390366935  1.0000
  S   S6        1.0  0.5692572482541266  0.3144001994089155  0.589013587688296  1.0000
  C   C62       1.0  0.6606765880774795  0.3044735346954537  0.6183661375149181  1.0000
  S   S7        1.0  0.725909889011085  0.32386404463068674  0.6223147696308073  1.0000
  C   C63       1.0  0.7296182336689984  0.2648449209052005  0.6683681593507274  1.0000
  C   C64       1.0  0.6855494351998757  0.2258921053385255  0.6680888741655019  1.0000
  S   S8        1.0  0.6316506776178852  0.23991487922557722  0.6188062027942125  1.0000
  C   C65       1.0  0.7805848206870866  0.26410467493658923  0.6768440818096408  1.0000
  C   C66       1.0  0.6766614714070525  0.17286364708750793  0.6940402690397086  1.0000
  C   C67       1.0  0.5105115458090365  0.3718017206617786  0.639898118136398  1.0000
  C   C68       1.0  0.6125858506174635  0.46588396908730234  0.6432695489628641  1.0000
  C   C69       1.0  0.8191181499212777  0.30596069441116386  0.7422774286592467  1.0000
  C   C70       1.0  0.8683006742140186  0.3082577012936398  0.738200118681998  1.0000
  C   C71       1.0  0.8812678332401973  0.26867524412658433  0.6677637558282365  1.0000
  C   C72       1.0  0.8430411433145321  0.2267388745388984  0.6034207091941719  1.0000
  C   C73       1.0  0.7936737594315857  0.2243600520883427  0.6075133817780332  1.0000
  C   C74       1.0  0.6992704382599723  0.15497797967196358  0.8339633523863209  1.0000
  C   C75       1.0  0.6895581693873295  0.10458335469006314  0.8557851100456877  1.0000
  C   C76       1.0  0.6569492513919187  0.06992580843472325  0.738378041373746  1.0000
  C   C77       1.0  0.6338267626395664  0.08762409016578106  0.6010544623616243  1.0000
  C   C78       1.0  0.643211739769317  0.13810291161489235  0.5802321678800342  1.0000
  C   C79       1.0  0.6319892320350224  0.4921673054614394  0.8021464901497645  1.0000
  C   C80       1.0  0.6365801683438714  0.5417202016639503  0.8195878614092776  1.0000
  C   C81       1.0  0.6226716544674576  0.566636891276517  0.6772248003597192  1.0000
  C   C82       1.0  0.605810583071646  0.540985334717221  0.5152631222630493  1.0000
  C   C83       1.0  0.6007536475910422  0.49125913934062876  0.4987351350565506  1.0000
  C   C84       1.0  0.4706793624388597  0.32661020490066445  0.616121503215549  1.0000
  C   C85       1.0  0.4214903305299419  0.32320233597353  0.6408991903991537  1.0000
  C   C86       1.0  0.4093658551951058  0.36514763374731674  0.6894802737386826  1.0000
  C   C87       1.0  0.4486718044028912  0.41031026581019486  0.7113759105746112  1.0000
  C   C88       1.0  0.49795091064942  0.4137258745798799  0.6880626956761664  1.0000
  H   H37       1.0  0.8098295725154274  0.3368095329724105  0.7996255738544  1.0000
  H   H38       1.0  0.8978319153679003  0.34053802019134843  0.7898697750606701  1.0000
  H   H39       1.0  0.852570717695711  0.19589886030481132  0.5466135611066555  1.0000
  H   H40       1.0  0.7650059119655014  0.19193586780946262  0.5527802855669823  1.0000
  H   H41       1.0  0.7071197628695332  0.09080072657891129  0.9635306151838388  1.0000
  H   H42       1.0  0.6076968266340083  0.061425449776721514  0.5109771188334323  1.0000
  H   H43       1.0  0.6248856897262974  0.15092585316217672  0.47235874433048597  1.0000
  H   H44       1.0  0.6423237688242351  0.47285375258234047  0.9134580421255106  1.0000
  H   H45       1.0  0.6504791076012343  0.5619581401188988  0.9438718995447579  1.0000
  H   H46       1.0  0.5954354969023291  0.5599369559605921  0.402895877505201  1.0000
  H   H47       1.0  0.5865274484645533  0.4710596231683082  0.37480308496561243  1.0000
  H   H48       1.0  0.4784950001027979  0.2932490574214336  0.5774665190395365  1.0000
  H   H49       1.0  0.39141123612127815  0.2878704275493691  0.6237803336072323  1.0000
  H   H50       1.0  0.44023556233346417  0.4433152549951857  0.7512000843687165  1.0000
  H   H51       1.0  0.5269559236936033  0.44930840063204075  0.708778022981415  1.0000
  C   C89       1.0  0.9328369021014522  0.27054568419514685  0.6609017503816192  1.0000
  H   H52       1.0  0.7244048994213109  0.18151256171087304  0.9253614469595925  1.0000
  C   C90       1.0  0.6473125160508235  0.016769029186769653  0.750654820263153  1.0000
  C   C91       1.0  0.6246595573301799  0.6179557322771672  0.6941412102088093  1.0000
  C   C92       1.0  0.35834310129142444  0.3631965890917231  0.7194544029890928  1.0000
  N   N5        1.0  0.632616297229625  0.6412135064898989  0.8461969699895487  1.0000
  N   N6        1.0  0.9681568607661335  0.3071078501083558  0.72858545889406  1.0000
  N   N7        1.0  0.3208436424043521  0.3223914596177313  0.7201231344614757  1.0000
  N   N8        1.0  0.6648036628397297  -0.0029323161282644042  0.8779772951048296  1.0000
  H   H53       1.0  0.9395921246509217  0.23889493554119995  0.593370551052057  1.0000
  H   H54       1.0  0.6251949222881001  -0.0055956932936299395  0.6390808406115196  1.0000
  H   H55       1.0  0.6186773858364731  0.6356972977380722  0.568013914927784  1.0000
  H   H56       1.0  0.35364775658916703  0.3993151865536796  0.7455966797687937  1.0000
  C   C93       1.0  0.6363329640610131  0.7898553052067757  0.8863172095676081  1.0000
  C   C94       1.0  0.6661260695793274  0.7710008801525581  0.9944484899295426  1.0000
  C   C95       1.0  0.6635134816452997  0.7219073330123471  0.9822666529812841  1.0000
  C   C96       1.0  0.6315936446994213  0.6894488520808303  0.8577878647091063  1.0000
  C   C97       1.0  0.5996094952135761  0.7070753378978761  0.7566089190961707  1.0000
  C   C98       1.0  0.6021452907587573  0.7561293623509895  0.7712137234622513  1.0000
  H   H57       1.0  0.6869730018475445  0.7078616010438736  1.0657494922833892  1.0000
  H   H58       1.0  0.5723026184012647  0.6820756236004387  0.6668322332052821  1.0000
  H   H59       1.0  0.577715259812283  0.7685867600092188  0.6867839268311998  1.0000
  H   H60       1.0  0.6916102570536041  0.7950217251219706  1.0915828014685887  1.0000
  C   C99       1.0  0.27253459321279533  0.32360472170937005  0.7358832155974717  1.0000
  C   C100      1.0  0.2358271207123638  0.2832102070510748  0.8193897765849595  1.0000
  C   C101      1.0  0.18662569467731252  0.2811412406015615  0.8302692786519035  1.0000
  C   C102      1.0  0.1712823631100968  0.3184133710474532  0.7536785496715688  1.0000
  C   C103      1.0  0.20827657963094628  0.35886695161230237  0.6717299450649478  1.0000
  C   C104      1.0  0.25774569731320524  0.36171576457072246  0.6634122269362719  1.0000
  H   H61       1.0  0.24721275913232993  0.2539056592842593  0.8773868021856448  1.0000
  H   H62       1.0  0.15943998512325228  0.25011923157264876  0.9009637668805934  1.0000
  H   H63       1.0  0.197543926841006  0.38735779561171807  0.6042922892985373  1.0000
  H   H64       1.0  0.2848392026884645  0.3921785989752001  0.5898511470256366  1.0000
  C   C105      1.0  0.65484107253309  0.9458460770184282  0.8799218203108184  1.0000
  C   C106      1.0  0.6914213942946653  0.928985308269693  0.9531279361742304  1.0000
  C   C107      1.0  0.6853042532147193  0.8789075821981561  0.9545999514059514  1.0000
  C   C108      1.0  0.6416294126790331  0.8428596054984093  0.8894767709528012  1.0000
  C   C109      1.0  0.6041951480720824  0.859955549180683  0.8238433563900563  1.0000
  C   C110      1.0  0.6105865445481027  0.9101288015050324  0.8175742581892983  1.0000
  H   H65       1.0  0.71566808035383  0.8677100102584521  1.0039743283009022  1.0000
  H   H66       1.0  0.5689679038609537  0.8334769994632405  0.7782539407592275  1.0000
  H   H67       1.0  0.5804183881029267  0.9215995332862122  0.7673996717655194  1.0000
  H   H68       1.0  0.7254363493618355  0.9564531350984575  1.0037537165744268  1.0000
  C   C111      1.0  0.11859193974701765  0.3147105439324155  0.7518203768317453  1.0000
  C   C112      1.0  0.07994694709389763  0.2683272673398934  0.7545441019125809  1.0000
  C   C113      1.0  0.03026543413303995  0.2645032922613104  0.7460188325848284  1.0000
  C   C114      1.0  0.016882950004131512  0.30736803107260435  0.7342489903378797  1.0000
  C   C115      1.0  0.055225677507047634  0.3537876998990883  0.7379584141071172  1.0000
  C   C116      1.0  0.10476457835363026  0.3572944201100819  0.744417352415076  1.0000
  H   H69       1.0  0.0892275571766577  0.23452042766481782  0.7603500959396834  1.0000
  H   H70       1.0  0.0012842460912447318  0.2279908620389218  0.7510709572360779  1.0000
  H   H71       1.0  0.04471214590809255  0.38690037090798884  0.7352286300235099  1.0000
  H   H72       1.0  0.13348331400406163  0.3938809079540429  0.7485866664891616  1.0000
