# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

# PTEG-1 crystal structure 
# See: J. Dong et al J. Mat. Chem. C TBD 
data_I
_chemical_name_common 'PTG1'
_cell_length_a 9.9428
_cell_length_b 9.9466
_cell_length_c 22.607
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_occupancy
    C0      C    0.35604   0.42728   0.32910   1.000
    C1      C    0.46164   0.46951   0.36980   1.000
    C2      C    0.58937   0.46649   0.33839   1.000
    C3      C    0.56322   0.42024   0.27823   1.000
    C4      C    0.41940   0.39813   0.27248   1.000
    C5      C    0.68492   0.56301   0.34856   1.000
    C6      C    0.65776   0.67058   0.39103   1.000
    C7      C    0.71509   0.79324   0.36759   1.000
    C8      C    0.78046   0.76207   0.31097   1.000
    C9      C    0.76035   0.62031   0.29946   1.000
    C10     C    0.30374   0.63539   0.41182   1.000
    C11     C    0.32385   0.77816   0.42332   1.000
    C12     C    0.46768   0.80027   0.42907   1.000
    C13     C    0.53707   0.67360   0.42111   1.000
    C14     C    0.43549   0.57105   0.41005   1.000
    C15     C    0.09555   0.64947   0.28354   1.000
    C16     C    0.11968   0.69471   0.34370   1.000
    C17     C    0.20517   0.59518   0.37289   1.000
    C18     C    0.23233   0.48861   0.33043   1.000
    C19     C    0.16394   0.52179   0.27514   1.000
    C20     C    0.21825   0.58915   0.17340   1.000
    C21     C    0.22328   0.49263   0.22161   1.000
    C22     C    0.35503   0.42829   0.22029   1.000
    C23     C    0.43046   0.48358   0.17074   1.000
    C24     C    0.34598   0.58412   0.14199   1.000
    C25     C    0.56624   0.50570   0.17694   1.000
    C26     C    0.63564   0.47252   0.23179   1.000
    C27     C    0.73621   0.57507   0.24285   1.000
    C28     C    0.73018   0.67159   0.19463   1.000
    C29     C    0.62457   0.62936   0.15393   1.000
    C30     C    0.45259   0.10289   0.27779   1.000
    C31     C    0.30877   0.08178   0.27160   1.000
    C32     C    0.28161   0.03654   0.21100   1.000
    C33     C    0.40934   0.03151   0.18003   1.000
    C34     C    0.51495   0.07273   0.22073   1.000
    C35     C    0.18606   0.94002   0.20038   1.000
    C36     C    0.11063   0.88271   0.24948   1.000
    C37     C    0.09052   0.74096   0.23754   1.000
    C38     C    0.15287   0.70979   0.18092   1.000
    C39     C    0.21221   0.83245   0.15792   1.000
    C40     C    0.30374   0.99531   0.37289   1.000
    C41     C    0.24339   0.87266   0.39590   1.000
    C42     C    0.13879   0.82943   0.35520   1.000
    C43     C    0.13377   0.92594   0.30654   1.000
    C44     C    0.23535   0.02849   0.31804   1.000
    C45     C    0.65072   0.91287   0.37511   1.000
    C46     C    0.52400   0.91589   0.40607   1.000
    C47     C    0.44052   0.01643   0.37776   1.000
    C48     C    0.51696   0.07474   0.32954   1.000
    C49     C    0.66380   0.03352   0.33485   1.000
    C50     C    0.77544   0.85456   0.26629   1.000
    C51     C    0.72917   0.99934   0.27292   1.000
    C52     C    0.63664   0.01241   0.21984   1.000
    C53     C    0.66179   0.90483   0.17871   1.000
    C54     C    0.74828   0.80631   0.20702   1.000
    C55     C    0.56423   0.86562   0.13890   1.000
    C56     C    0.43348   0.93097   0.13934   1.000
    C57     C    0.33190   0.82842   0.12784   1.000
    C58     C    0.40130   0.69974   0.11987   1.000
    C59     C    0.54512   0.72286   0.12607   1.000
    H60     H    0.99067   0.30497   0.28000   1.000
    C61     C    0.94742   0.28687   0.32424   1.000
    H62     H    0.03190   0.29290   0.35564   1.000
    H63     H    0.87802   0.37032   0.33264   1.000
    N64     N    0.87903   0.15416   0.32512   1.000
    C65     C    0.75633   0.14813   0.36360   1.000
    H66     H    0.69900   0.24465   0.36183   1.000
    C67     C    0.78851   0.11395   0.42819   1.000
    C68     C    0.88406   0.01743   0.44367   1.000
    H69     H    0.94440   0.97119   0.40961   1.000
    C70     C    0.84081   0.10591   0.26540   1.000
    H71     H    0.80661   0.18734   0.23621   1.000
    H72     H    0.93032   0.06167   0.24417   1.000
    C73     C    0.71710   0.17729   0.47375   1.000
    H74     H    0.64368   0.25671   0.46357   1.000
    C75     C    0.73420   0.14109   0.53258   1.000
    H76     H    0.67587   0.19136   0.56664   1.000
    C77     C    0.90015   0.97521   0.50161   1.000
    H78     H    0.97156   0.89679   0.51312   1.000
    C79     C    0.82271   0.03553   0.54629   1.000
    O80     O    0.84986   0.98124   0.60026   1.000
    C81     C    0.80058   0.03855   0.65466   1.000
    H82     H    0.69598   0.07273   0.65068   1.000
    H83     H    0.86394   0.12400   0.66793   1.000
    C84     C    0.81265   0.92092   0.69978   1.000
    H85     H    0.90417   0.86060   0.69271   1.000
    H86     H    0.81466   0.95912   0.74534   1.000
    O87     O    0.69296   0.84350   0.69005   1.000
    C88     C    0.65977   0.74799   0.73517   1.000
    H89     H    0.55115   0.72990   0.73340   1.000
    H90     H    0.68190   0.78821   0.77985   1.000
    C91     C    0.74023   0.61730   0.72367   1.000
    H92     H    0.84886   0.63740   0.71748   1.000
    H93     H    0.72716   0.54893   0.76127   1.000
    O94     O    0.68190   0.55597   0.67236   1.000
    C95     C    0.76638   0.45945   0.64361   1.000
    H96     H    0.86193   0.44136   0.66749   1.000
    H97     H    0.71408   0.36193   0.63962   1.000
    C98     C    0.79253   0.52179   0.58212   1.000
    H99     H    0.70000   0.51877   0.55470   1.000
    H100    H    0.82773   0.62634   0.58566   1.000
    O101    O    0.89411   0.43633   0.55823   1.000
    C102    C    0.93636   0.47051   0.49985   1.000
    H103    H    0.85087   0.46146   0.46844   1.000
    H104    H    0.97759   0.57407   0.49852   1.000
    C105    C    0.04297   0.36394   0.49011   1.000
    H106    H    0.08722   0.36998   0.44588   1.000
    H107    H    0.99972   0.26341   0.49586   1.000
    H108    H    0.12343   0.37400   0.52285   1.000
    C109    C    0.60747   0.19404   0.90945   1.000
    C110    C    0.65676   0.29960   0.87097   1.000
    C111    C    0.66279   0.42326   0.90547   1.000
    C112    C    0.61552   0.39511   0.96475   1.000
    C113    C    0.58334   0.25235   0.96740   1.000
    C114    C    0.76538   0.51374   0.89662   1.000
    C115    C    0.86897   0.48358   0.85328   1.000
    C116    C    0.99570   0.53083   0.87716   1.000
    C117    C    0.97055   0.59116   0.93511   1.000
    C118    C    0.82773   0.58010   0.94705   1.000
    C119    C    0.80863   0.13673   0.82497   1.000
    C120    C    0.95245   0.14779   0.81258   1.000
    C121    C    0.98564   0.29055   0.80993   1.000
    C122    C    0.86394   0.36696   0.82054   1.000
    C123    C    0.75431   0.27245   0.82939   1.000
    C124    C    0.81064   0.91153   0.94794   1.000
    C125    C    0.85690   0.94068   0.88822   1.000
    C126    C    0.76236   0.03619   0.86168   1.000
    C127    C    0.65877   0.06535   0.90503   1.000
    C128    C    0.68793   0.98894   0.95855   1.000
    C129    C    0.76135   0.02714   0.06029   1.000
    C130    C    0.66380   0.04524   0.01340   1.000
    C131    C    0.60949   0.17996   0.01827   1.000
    C132    C    0.67084   0.24531   0.06870   1.000
    C133    C    0.76538   0.15081   0.09479   1.000
    C134    C    0.70302   0.38003   0.06604   1.000
    C135    C    0.67285   0.45744   0.01296   1.000
    C136    C    0.78248   0.55396   0.00367   1.000
    C137    C    0.87903   0.53486   0.05100   1.000
    C138    C    0.82975   0.42829   0.08993   1.000
    C139    C    0.28736   0.23626   0.95855   1.000
    C140    C    0.25619   0.09350   0.96209   1.000
    C141    C    0.21093   0.06334   0.02181   1.000
    C142    C    0.21495   0.18700   0.05587   1.000
    C143    C    0.26222   0.29357   0.01738   1.000
    C144    C    0.10834   0.97286   0.03110   1.000
    C145    C    0.04498   0.90650   0.98067   1.000
    C146    C    0.90216   0.89544   0.99306   1.000
    C147    C    0.87702   0.95375   0.05100   1.000
    C148    C    0.00374   0.00201   0.07445   1.000
    C149    C    0.16868   0.10757   0.86168   1.000
    C150    C    0.04095   0.05831   0.83779   1.000
    C151    C    0.99167   0.95174   0.87628   1.000
    C152    C    0.08923   0.93365   0.92405   1.000
    C153    C    0.19785   0.03016   0.91432   1.000
    C154    C    0.11035   0.45945   0.86699   1.000
    C155    C    0.10432   0.33579   0.83337   1.000
    C156    C    0.19986   0.24229   0.85947   1.000
    C157    C    0.26323   0.31066   0.90901   1.000
    C158    C    0.23004   0.46046   0.90813   1.000
    C159    C    0.06107   0.57507   0.97979   1.000
    C160    C    0.20087   0.51877   0.97138   1.000
    C161    C    0.20891   0.41924   0.02181   1.000
    C162    C    0.10532   0.44739   0.06427   1.000
    C163    C    0.01380   0.54390   0.03862   1.000
    C164    C    0.06107   0.34886   0.10231   1.000
    C165    C    0.11739   0.21414   0.09789   1.000
    C166    C    0.00776   0.11863   0.10718   1.000
    C167    C    0.88607   0.19605   0.11780   1.000
    C168    C    0.91825   0.33780   0.11514   1.000
    H169    H    0.54081   0.71984   0.97182   1.000
    C170    C    0.49354   0.73291   0.92803   1.000
    H171    H    0.56596   0.69572   0.89486   1.000
    H172    H    0.48248   0.84149   0.92140   1.000
    N173    N    0.35777   0.67159   0.92582   1.000
    C174    C    0.34469   0.55697   0.88335   1.000
    H175    H    0.43923   0.49665   0.88247   1.000
    C176    C    0.31552   0.60423   0.82098   1.000
    C177    C    0.22702   0.70979   0.80727   1.000
    H178    H    0.18176   0.76710   0.84266   1.000
    C179    C    0.31150   0.62132   0.98332   1.000
    H180    H    0.27932   0.70175   0.01385   1.000
    H181    H    0.39599   0.56602   0.00544   1.000
    C182    C    0.37989   0.53687   0.77454   1.000
    H183    H    0.45231   0.45845   0.78427   1.000
    C184    C    0.35374   0.57004   0.71615   1.000
    H185    H    0.40906   0.51575   0.68165   1.000
    C186    C    0.19685   0.74196   0.74933   1.000
    H187    H    0.12845   0.82340   0.73915   1.000
    C188    C    0.26021   0.67058   0.70332   1.000
    O189    O    0.22702   0.71984   0.64936   1.000
    C190    C    0.30044   0.68566   0.59628   1.000
    H191    H    0.23104   0.69169   0.55823   1.000
    H192    H    0.34067   0.58211   0.59760   1.000
    C193    C    0.41610   0.79022   0.59008   1.000
    H194    H    0.49555   0.75403   0.56000   1.000
    H195    H    0.46538   0.80932   0.63343   1.000
    O196    O    0.35274   0.90986   0.56752   1.000
    C197    C    0.44024   0.02145   0.55912   1.000
    H198    H    0.50662   0.03553   0.59760   1.000
    H199    H    0.50561   0.00436   0.52064   1.000
    C200    C    0.34972   0.14813   0.54939   1.000
    H201    H    0.24915   0.11998   0.53302   1.000
    H202    H    0.39599   0.21348   0.51577   1.000
    O203    O    0.34469   0.21951   0.60424   1.000
    C204    C    0.21696   0.22454   0.63432   1.000
    H205    H    0.21998   0.30698   0.66705   1.000
    H206    H    0.13550   0.24967   0.60335   1.000
    C207    C    0.18578   0.08982   0.66617   1.000
    H208    H    0.07917   0.08781   0.67899   1.000
    H209    H    0.19986   0.00235   0.63697   1.000
    O210    O    0.26323   0.07876   0.71969   1.000
    C211    C    0.40604   0.06267   0.71305   1.000
    H212    H    0.42917   0.97621   0.68430   1.000
    H213    H    0.45231   0.15517   0.69536   1.000
    C214    C    0.45130   0.03654   0.77587   1.000
    H215    H    0.55992   0.02246   0.77764   1.000
    H216    H    0.42314   0.12099   0.80462   1.000
    H217    H    0.40202   0.94605   0.79356   1.000
