data_TTF_Ph1_AA
_chemical_formula_structural       CSC2SCSC2SC24H15CHC3N4H4C6H4C6H4CSC2SCSC2SC24H15CHC3N4H4C6H4C6H4
_chemical_formula_sum              "C92 S8 H56 N8"
_cell_length_a       24.270706637423206
_cell_length_b       24.30166791627518
_cell_length_c       7.356820734318048
_cell_angle_alpha    89.73988983745679
_cell_angle_beta     89.49861446317263
_cell_angle_gamma    109.68642844302089

_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  0.44940559586413636  0.3920596106544856  0.12285758720110163  1.0000
  S   S1        1.0  0.418369717645176  0.31564645862516466  0.12038156821316143  1.0000
  C   C2        1.0  0.48465503413024374  0.30244981051123515  0.14578245992505426  1.0000
  C   C3        1.0  0.5354170857304442  0.3493135360883902  0.13699127620826287  1.0000
  S   S2        1.0  0.5258537320777247  0.41790935988484595  0.10121353384781796  1.0000
  C   C4        1.0  0.41774893206407065  0.42859502233299307  0.1347855756916028  1.0000
  S   S3        1.0  0.34108640920923233  0.40526915727442653  0.13739008002131117  1.0000
  C   C5        1.0  0.33526856142739925  0.4743616482816185  0.1867778119721846  1.0000
  C   C6        1.0  0.38672048980315255  0.5204025923966004  0.18768189846066177  1.0000
  S   S4        1.0  0.450893931619264  0.5046492290231662  0.13740454924914267  1.0000
  C   C7        1.0  0.2750535701555165  0.4745965540697097  0.19502634325367207  1.0000
  C   C8        1.0  0.3969396321507366  0.5830107462901583  0.21327480432696796  1.0000
  C   C9        1.0  0.5959607194648026  0.35109328011507956  0.154924935468372  1.0000
  C   C10       1.0  0.47719982266611954  0.2396830057757296  0.16515997416851017  1.0000
  C   C11       1.0  0.22942448708328766  0.42333926514624826  0.24957658247242123  1.0000
  C   C12       1.0  0.1713871189850869  0.41970507348684966  0.2431601769977781  1.0000
  C   C13       1.0  0.1560382677740093  0.46739676182836704  0.18156270077363493  1.0000
  C   C14       1.0  0.2012081468590749  0.5188660897019786  0.12913752607713108  1.0000
  C   C15       1.0  0.25950492256236135  0.5225549193182347  0.13523845463457881  1.0000
  C   C16       1.0  0.3726415372680345  0.6045177424606678  0.3602151058668952  1.0000
  C   C17       1.0  0.38490479671204164  0.6641160051205712  0.3822951871218268  1.0000
  C   C18       1.0  0.4213734465578807  0.7045504320734293  0.2570102299270973  1.0000
  C   C19       1.0  0.44559412216761096  0.6830829756093838  0.11079068171852949  1.0000
  C   C20       1.0  0.43424550160111636  0.6235562670117383  0.09067359984016385  1.0000
  C   C21       1.0  0.4550101319415392  0.20935586824419178  0.32796068326647915  1.0000
  C   C22       1.0  0.44977883459966794  0.1509676391080717  0.34773842017718454  1.0000
  C   C23       1.0  0.4655962848189845  0.12099172694272459  0.204027358195151  1.0000
  C   C24       1.0  0.4853000702128767  0.15074412723113256  0.03897237192818854  1.0000
  C   C25       1.0  0.4910162387334351  0.20932652744551877  0.01989317734036163  1.0000
  C   C26       1.0  0.6425227680627597  0.4042960118031613  0.12559166858863202  1.0000
  C   C27       1.0  0.7003331749613585  0.40852781316813114  0.14788493236311204  1.0000
  C   C28       1.0  0.7150033462342131  0.35960674527252956  0.2015561825654183  1.0000
  C   C29       1.0  0.6690682628648775  0.30659107117364826  0.23083552956344558  1.0000
  C   C30       1.0  0.6111370113299353  0.30216500356353393  0.20750605695973348  1.0000
  H   H1        1.0  0.2402872160213905  0.38609778270199807  0.30041599508821254  1.0000
  H   H2        1.0  0.1365757476480607  0.38002762668151535  0.2860629178919657  1.0000
  H   H3        1.0  0.1901311884003879  0.5562436301925667  0.07954781286503593  1.0000
  H   H4        1.0  0.29320272626144434  0.5625558833942824  0.08907902504115116  1.0000
  H   H5        1.0  0.3662751306866007  0.6806826513443179  0.4963754279009239  1.0000
  H   H6        1.0  0.47452675503729763  0.7137245680739229  0.013885822330869078  1.0000
  H   H7        1.0  0.45405464906051823  0.6080677127687784  -0.022806664127044705  1.0000
  H   H8        1.0  0.44308813741238695  0.23254022349273695  0.43989991849799687  1.0000
  H   H9        1.0  0.4336562352627055  0.12742777413088166  0.4745407287694813  1.0000
  H   H10       1.0  0.49712448141028504  0.12794490655460983  -0.07443932706612276  1.0000
  H   H11       1.0  0.5073129451278552  0.23278173036037583  -0.10677306627727862  1.0000
  H   H12       1.0  0.6328954495255729  0.4431720650808898  0.08334267719340026  1.0000
  H   H13       1.0  0.7355482890788861  0.44996801286664323  0.12536557928513412  1.0000
  H   H14       1.0  0.6792214020533788  0.26813503711433456  0.27536192543470184  1.0000
  H   H15       1.0  0.5772443587843156  0.2602444947646478  0.2315351460644233  1.0000
  C   C31       1.0  0.0951638201302548  0.4641387064426366  0.17125394964589738  1.0000
  H   H16       1.0  0.3444053048024777  0.5735452062533865  0.45750544887748806  1.0000
  C   C32       1.0  0.43422855629377927  0.7674661447545071  0.26807631654359215  1.0000
  C   C33       1.0  0.46181462588559213  0.06001354525319033  0.22189131315703692  1.0000
  C   C34       1.0  -0.2248738820259377  0.3623306790071101  0.22740800876428477  1.0000
  N   N1        1.0  0.44923803777774596  0.03189020247712645  0.37402826866925976  1.0000
  N   N2        1.0  0.0528672006298905  0.41810648605793715  0.22117939714953366  1.0000
  N   N3        1.0  -0.18095835523831522  0.40959951957018015  0.2019677446262209  1.0000
  N   N4        1.0  0.42146028804431207  0.7931294487207335  0.4072212988650103  1.0000
  H   H17       1.0  0.08730302209995366  0.503234036629985  0.1160043533339823  1.0000
  H   H18       1.0  0.4547904028866278  0.7920903847804174  0.1441466084362724  1.0000
  H   H19       1.0  0.4699741063990405  0.039051131984883844  0.09616650541683183  1.0000
  H   H20       1.0  -0.21913127933178908  0.32118724671662413  0.272127137779645  1.0000
  C   C35       1.0  0.43398080143598405  0.8537880189799856  0.4008416798099811  1.0000
  C   C36       1.0  0.39808324416771934  0.8765284942382783  0.5064317345822331  1.0000
  C   C37       1.0  0.4048010127286  0.9354911612593138  0.4989057256672155  1.0000
  C   C38       1.0  0.4474166775642947  0.9738498183667315  0.38395882970728934  1.0000
  C   C39       1.0  0.4865326387234757  0.9521628809448918  0.28943110766344876  1.0000
  C   C40       1.0  0.4800361790009182  0.8932038666839772  0.2984142838142707  1.0000
  H   H21       1.0  0.37614155344314865  0.9528282038620866  0.5775638084605822  1.0000
  H   H22       1.0  0.5227110660964714  0.9819857749148275  0.2104345406001717  1.0000
  H   H23       1.0  0.5115869221986665  0.8779567913720078  0.22626039284545832  1.0000
  H   H24       1.0  0.36403493446376173  0.8462974119304889  0.5911322750733625  1.0000
  C   C41       1.0  -0.12380049222935373  0.4092721733781934  0.21327306056547582  1.0000
  C   C42       1.0  -0.07971782745855013  0.462106307758075  0.2572118455385442  1.0000
  C   C43       1.0  -0.021408097743526346  0.466132858585119  0.26266355868719504  1.0000
  C   C44       1.0  -0.004651218390632467  0.4173317185084665  0.22176173410977526  1.0000
  C   C45       1.0  -0.0488388266144437  0.3640779097161106  0.18272796056897006  1.0000
  C   C46       1.0  -0.10701022591485672  0.3602171118509043  0.1755681461186817  1.0000
  H   H25       1.0  -0.092814099523321  0.49978177655638434  0.2887439196383479  1.0000
  H   H26       1.0  0.01178268598802634  0.5071457267601422  0.3013274294180374  1.0000
  H   H27       1.0  -0.03551975113365318  0.32656954811410044  0.15116873723484942  1.0000
  H   H28       1.0  -0.13981415118403925  0.31931020116471465  0.1345295170857827  1.0000
  C   C47       1.0  0.5667529441637953  0.4162411749012461  0.6227364697916025  1.0000
  S   S5        1.0  0.5977690833604314  0.492654364963285  0.619455482740411  1.0000
  C   C48       1.0  0.5311965108435055  0.505755704461264  0.6431550096012458  1.0000
  C   C49       1.0  0.48059814921016686  0.4588146227683304  0.6343628284108511  1.0000
  S   S6        1.0  0.4904437470802134  0.39035545378627157  0.6009859429112197  1.0000
  C   C50       1.0  0.5984268317002805  0.3797981134020221  0.6361545328907844  1.0000
  S   S7        1.0  0.675016095376103  0.40339798490752904  0.6430280736877759  1.0000
  C   C51       1.0  0.6805659463138993  0.3340493493168616  0.6912381085481307  1.0000
  C   C52       1.0  0.6292207560236637  0.28785466688941685  0.6896650527138939  1.0000
  S   S8        1.0  0.5654909853207714  0.3036959884457978  0.6377233927698696  1.0000
  C   C53       1.0  0.7407871347692485  0.3340264178811641  0.7015022708877712  1.0000
  C   C54       1.0  0.6188521247071053  0.22507237919257234  0.7140817688062707  1.0000
  C   C55       1.0  0.41987398000617265  0.45683914551533894  0.6514455173957046  1.0000
  C   C56       1.0  0.5385144847241944  0.5683878097082679  0.6612763929638491  1.0000
  C   C57       1.0  0.7857284317197224  0.3851193964537101  0.7568619613338463  1.0000
  C   C58       1.0  -0.156101942499049  0.3890748988090975  0.7513723424685502  1.0000
  C   C59       1.0  -0.13992697351226543  0.3418380647367994  0.690640820736055  1.0000
  C   C60       1.0  -0.1845187093090767  0.2903889401451002  0.6386892243946554  1.0000
  C   C61       1.0  0.7570870289709896  0.2864406453394457  0.6431052653581885  1.0000
  C   C62       1.0  0.641754998251469  0.20260236499625983  0.8614039312905338  1.0000
  C   C63       1.0  0.6293161608997503  0.14288748596366402  0.8828152304250391  1.0000
  C   C64       1.0  0.5940002996340726  0.10329587145548833  0.7565009939560763  1.0000
  C   C65       1.0  0.5712061338669409  0.12571703982363358  0.6098547386971516  1.0000
  C   C66       1.0  0.5827866742472738  0.18538665086752004  0.5902709912212016  1.0000
  C   C67       1.0  0.5626381921841704  0.5989184506673872  0.8199344504900238  1.0000
  C   C68       1.0  0.5680076420765172  0.6572765703206923  0.8390307064322484  1.0000
  C   C69       1.0  0.5504481340134165  0.6871159561590854  0.6985233341113845  1.0000
  C   C70       1.0  0.5287766924191449  0.6571999128133879  0.537223934602216  1.0000
  C   C71       1.0  0.522825251262558  0.5986092281018796  0.5190613746578572  1.0000
  C   C72       1.0  0.37359338721799745  0.4042252403972738  0.6167066457270579  1.0000
  C   C73       1.0  0.3155755185779084  0.3998795794452752  0.638366433944437  1.0000
  C   C74       1.0  0.3005942737206545  0.44816913554141413  0.695979492751734  1.0000
  C   C75       1.0  0.3463059885826403  0.500656404976145  0.7300541846190141  1.0000
  C   C76       1.0  0.4044061193535979  0.5050844125339155  0.7084919234028372  1.0000
  H   H29       1.0  0.7742429551559572  0.42194536389299714  0.8078957227072008  1.0000
  H   H30       1.0  -0.12186519716918763  0.4286234305923591  0.7951692316515782  1.0000
  H   H31       1.0  -0.17274753333791576  0.25332006831689236  0.5904909922372912  1.0000
  H   H32       1.0  0.7238706633999032  0.246624974972127  0.5966474449813387  1.0000
  H   H33       1.0  0.6469427682940849  0.12555883871655005  0.9969802177524253  1.0000
  H   H34       1.0  0.5432552424288349  0.09567668461198983  0.512092506833909  1.0000
  H   H35       1.0  0.564086372844467  0.20164283460593957  0.47647195668689046  1.0000
  H   H36       1.0  0.5759621605191518  0.5758429710316986  0.9293571022265511  1.0000
  H   H37       1.0  0.5855853613830478  0.6809378042939843  0.9628210729920317  1.0000
  H   H38       1.0  0.5156722828305413  0.6799168911163977  0.4261664935048431  1.0000
  H   H39       1.0  0.5050021308210132  0.5750731645396242  0.3954598409364955  1.0000
  H   H40       1.0  0.38347227157219976  0.36591619306605155  0.5706124674140916  1.0000
  H   H41       1.0  0.2805550623017615  0.3588500250656332  0.6120708941582176  1.0000
  H   H42       1.0  0.3357778210097839  0.5385076713001575  0.7777407940943268  1.0000
  H   H43       1.0  0.4381897346908496  0.5463512954325009  0.7378591331988716  1.0000
  C   C77       1.0  -0.07891239303429695  0.3454499653358289  0.6797668979465066  1.0000
  H   H44       1.0  0.669136825061332  0.23299990277496244  0.9591731304590503  1.0000
  C   C78       1.0  0.5811802284336759  0.040364537591838404  0.7670384991125072  1.0000
  C   C79       1.0  0.5542296787251024  0.7480257731506035  0.7161563840265228  1.0000
  C   C80       1.0  0.24036519110794102  0.44540857181092713  0.7222503412573897  1.0000
  N   N5        1.0  0.5677805875287053  0.7759468636478167  0.8668445556472051  1.0000
  N   N6        1.0  -0.03678025514119481  0.39179505936118364  0.7245290148432497  1.0000
  N   N7        1.0  0.19642440979249945  0.3981977486808825  0.7002495590123574  1.0000
  N   N8        1.0  0.593933423304141  0.014072766888002172  0.9047652440965133  1.0000
  H   H45       1.0  -0.07084236059138466  0.3061553663729385  0.6278175908019359  1.0000
  H   H46       1.0  0.5608370236716153  0.01630701237057574  0.6439175796689418  1.0000
  H   H47       1.0  0.5450436713466045  0.7690216038587481  0.5917866514695114  1.0000
  H   H48       1.0  0.23457313660152837  0.48665783384926153  0.7651329677370073  1.0000
  C   C81       1.0  0.5817899843650645  0.9535301878859731  0.8976439114780174  1.0000
  C   C82       1.0  0.6179713376376607  0.9305471468701226  0.9996168853325842  1.0000
  C   C83       1.0  0.6116927937282206  0.8717453720997812  0.9905799544636471  1.0000
  C   C84       1.0  0.5692228939454661  0.8337773085980499  0.87793310127316  1.0000
  C   C85       1.0  0.5298141060671832  0.8556588884700193  0.7873587478125497  1.0000
  C   C86       1.0  0.5359128059135483  0.9144556680275162  0.7976221926942972  1.0000
  H   H49       1.0  0.640604704525349  0.8542437297610387  1.0662337412913876  1.0000
  H   H50       1.0  0.493713116763627  0.8260957918676376  0.7104714958717423  1.0000
  H   H51       1.0  0.5041866677619219  0.929858479735645  0.7284951422291134  1.0000
  H   H52       1.0  0.6518968616760364  0.9604861837909368  1.0825303499742867  1.0000
  C   C87       1.0  0.13941366271919925  0.3990464431874313  0.7119928707251314  1.0000
  C   C88       1.0  0.0950344117282362  0.3470620609183585  0.7655098097857227  1.0000
  C   C89       1.0  0.03693102808257247  0.34376805076953904  0.772582716407659  1.0000
  C   C90       1.0  0.020666398213446787  0.3923236147563892  0.7237136106941441  1.0000
  C   C91       1.0  0.06519541955173465  0.4447874189634373  0.674788924697701  1.0000
  C   C92       1.0  0.12320517404735461  0.44792790905926494  0.6662039330594481  1.0000
  H   H53       1.0  0.10781295337226202  0.30967803465890426  0.8034004334784347  1.0000
  H   H54       1.0  0.0034274010055927507  0.30355859846994176  0.8191572120387521  1.0000
  H   H55       1.0  0.052365595782928855  0.4821559106943837  0.6367222398649239  1.0000
  H   H56       1.0  0.15646854887495507  0.4879565063537726  0.6177823398219008  1.0000
