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

# PTeEG-1 crystal structure 
# See: J. Dong et al J. Mat. Chem. C TBD 
data_I
_chemical_name_common 'PTeEG-1'
_cell_length_a 9.977
_cell_length_b 9.963
_cell_length_c 23.3791
_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    0.68357   0.08431   0.20831   1.000
    C1      C    0.63947   0.19271   0.24552   1.000
    C2      C    0.64749   0.31717   0.21301   1.000
    C3      C    0.69760   0.28706   0.15612   1.000
    C4      C    0.71865   0.14353   0.15313   1.000
    C5      C    0.55127   0.41554   0.21985   1.000
    C6      C    0.44001   0.39245   0.25921   1.000
    C7      C    0.32074   0.44966   0.23354   1.000
    C8      C    0.35682   0.50788   0.17794   1.000
    C9      C    0.49915   0.48680   0.16981   1.000
    C10     C    0.46908   0.04015   0.28530   1.000
    C11     C    0.32575   0.06323   0.29342   1.000
    C12     C    0.30470   0.20777   0.29599   1.000
    C13     C    0.43300   0.27502   0.29043   1.000
    C14     C    0.53523   0.17164   0.28359   1.000
    C15     C    0.46307   0.82335   0.16339   1.000
    C16     C    0.41295   0.85346   0.22071   1.000
    C17     C    0.51118   0.93877   0.24980   1.000
    C18     C    0.62143   0.96186   0.21002   1.000
    C19     C    0.59236   0.89060   0.15698   1.000
    C20     C    0.53423   0.93877   0.05732   1.000
    C21     C    0.62644   0.94580   0.10522   1.000
    C22     C    0.69259   0.07528   0.10308   1.000
    C23     C    0.64248   0.14755   0.05347   1.000
    C24     C    0.54425   0.06323   0.02481   1.000
    C25     C    0.62243   0.28405   0.05603   1.000
    C26     C    0.65150   0.35632   0.10907   1.000
    C27     C    0.54926   0.45870   0.11592   1.000
    C28     C    0.45705   0.44966   0.06801   1.000
    C29     C    0.50215   0.34227   0.03037   1.000
    C30     C    0.01804   0.18368   0.14372   1.000
    C31     C    0.03809   0.04015   0.14030   1.000
    C32     C    0.08720   0.00903   0.08298   1.000
    C33     C    0.09722   0.13349   0.05090   1.000
    C34     C    0.05312   0.24190   0.08811   1.000
    C35     C    0.18342   0.91167   0.07614   1.000
    C36     C    0.23454   0.83941   0.12618   1.000
    C37     C    0.37687   0.81632   0.11763   1.000
    C38     C    0.41295   0.87454   0.06245   1.000
    C39     C    0.29368   0.93275   0.03636   1.000
    C40     C    0.11426   0.04216   0.23996   1.000
    C41     C    0.23354   0.98294   0.26562   1.000
    C42     C    0.27864   0.87554   0.22841   1.000
    C43     C    0.18743   0.86851   0.18008   1.000
    C44     C    0.08520   0.97089   0.18735   1.000
    C45     C    0.20046   0.38743   0.23910   1.000
    C46     C    0.19244   0.26297   0.27033   1.000
    C47     C    0.09422   0.17866   0.24210   1.000
    C48     C    0.04310   0.25193   0.19334   1.000
    C49     C    0.08720   0.39747   0.19633   1.000
    C50     C    0.27062   0.50186   0.13260   1.000
    C51     C    0.12529   0.45769   0.13687   1.000
    C52     C    0.11527   0.36334   0.08640   1.000
    C53     C    0.22552   0.38442   0.04791   1.000
    C54     C    0.32274   0.47074   0.07656   1.000
    C55     C    0.26762   0.28305   0.01112   1.000
    C56     C    0.20146   0.15357   0.01283   1.000
    C57     C    0.30270   0.05019   0.00556   1.000
    C58     C    0.43199   0.11743   0.99957   1.000
    C59     C    0.40994   0.26197   0.00257   1.000
    H60     H    0.86068   0.79093   0.19419   1.000
    C61     C    0.84364   0.68654   0.18093   1.000
    H62     H    0.76346   0.64438   0.20831   1.000
    H63     H    0.80455   0.69156   0.13687   1.000
    N64     N    0.97494   0.61528   0.18307   1.000
    C65     C    0.97194   0.49182   0.21900   1.000
    H66     H    0.87571   0.43762   0.21087   1.000
    C67     C    0.98096   0.50989   0.28316   1.000
    C68     C    0.90979   0.42658   0.32037   1.000
    H69     H    0.85266   0.34227   0.30326   1.000
    C70     C    0.02406   0.57111   0.12661   1.000
    H71     H    0.94187   0.53498   0.09838   1.000
    H72     H    0.07116   0.65643   0.10351   1.000
    C73     C    0.06114   0.61227   0.30668   1.000
    H74     H    0.12228   0.67550   0.27845   1.000
    C75     C    0.06415   0.63736   0.36486   1.000
    H76     H    0.12429   0.71866   0.38154   1.000
    C77     C    0.90979   0.44866   0.37854   1.000
    H78     H    0.85166   0.38543   0.40720   1.000
    C79     C    0.98497   0.55606   0.39993   1.000
    O80     O    0.96793   0.56409   0.45725   1.000
    C81     C    0.02305   0.67048   0.49146   1.000
    H82     H    0.13130   0.68353   0.48377   1.000
    H83     H    0.97093   0.76583   0.48334   1.000
    C84     C    0.99198   0.61829   0.55263   1.000
    H85     H    0.06615   0.65643   0.58300   1.000
    H86     H    0.99699   0.50788   0.55520   1.000
    O87     O    0.86168   0.66847   0.56589   1.000
    C88     C    0.75243   0.57513   0.55862   1.000
    H89     H    0.76747   0.50788   0.52183   1.000
    H90     H    0.74341   0.51290   0.59754   1.000
    C91     C    0.62614   0.66446   0.55092   1.000
    H92     H    0.62614   0.75178   0.58001   1.000
    H93     H    0.53493   0.60524   0.55776   1.000
    O94     O    0.63215   0.70461   0.49232   1.000
    C95     C    0.53794   0.80598   0.47649   1.000
    H96     H    0.57101   0.90334   0.49403   1.000
    H97     H    0.43771   0.78390   0.49360   1.000
    C98     C    0.53794   0.80699   0.40977   1.000
    H99     H    0.54996   0.70461   0.39223   1.000
    H100    H    0.43971   0.84412   0.39394   1.000
    O101    O    0.64117   0.89431   0.38795   1.000
    C102    C    0.77649   0.85316   0.39907   1.000
    H103    H    0.79252   0.83910   0.44527   1.000
    H104    H    0.79954   0.75881   0.37683   1.000
    C105    C    0.86770   0.96758   0.37640   1.000
    H106    H    0.89476   0.95052   0.33106   1.000
    H107    H    0.82159   0.06795   0.37983   1.000
    O108    O    0.98396   0.95754   0.41148   1.000
    C109    C    0.08219   0.05892   0.40250   1.000
    H110    H    0.10123   0.07197   0.35630   1.000
    H111    H    0.04911   0.15527   0.42089   1.000
    C112    C    0.20046   0.99970   0.43458   1.000
    H113    H    0.29267   0.05691   0.42773   1.000
    H114    H    0.21950   0.89632   0.42089   1.000
    H115    H    0.18041   0.99468   0.48077   1.000
    C116    C    0.77679   0.00803   0.79986   1.000
    C117    C    0.89005   0.97390   0.76350   1.000
    C118    C    0.00932   0.96989   0.79943   1.000
    C119    C    0.97023   0.00401   0.85760   1.000
    C120    C    0.82590   0.02710   0.85760   1.000
    C121    C    0.10655   0.87353   0.79045   1.000
    C122    C    0.09051   0.77517   0.74511   1.000
    C123    C    0.14263   0.64770   0.76521   1.000
    C124    C    0.19174   0.66777   0.82338   1.000
    C125    C    0.16969   0.80729   0.83878   1.000
    C126    C    0.74471   0.81833   0.71089   1.000
    C127    C    0.76777   0.67881   0.69549   1.000
    C128    C    0.91210   0.65472   0.69592   1.000
    C129    C    0.97725   0.78019   0.71046   1.000
    C130    C    0.87501   0.88156   0.72030   1.000
    C131    C    0.50717   0.78219   0.82381   1.000
    C132    C    0.54626   0.74807   0.76564   1.000
    C133    C    0.63747   0.85145   0.74511   1.000
    C134    C    0.65350   0.94981   0.79088   1.000
    C135    C    0.57332   0.90665   0.83921   1.000
    C136    C    0.60339   0.81933   0.93673   1.000
    C137    C    0.62043   0.92472   0.89439   1.000
    C138    C    0.74972   0.98796   0.90380   1.000
    C139    C    0.81387   0.92071   0.95213   1.000
    C140    C    0.72366   0.81632   0.97224   1.000
    C141    C    0.95019   0.89963   0.95213   1.000
    C142    C    0.03137   0.94279   0.90337   1.000
    C143    C    0.13361   0.84141   0.89396   1.000
    C144    C    0.11657   0.73602   0.93631   1.000
    C145    C    0.00331   0.77216   0.97266   1.000
    C146    C    0.85998   0.32550   0.82895   1.000
    C147    C    0.71665   0.34759   0.82937   1.000
    C148    C    0.67555   0.38171   0.88754   1.000
    C149    C    0.79483   0.37970   0.92305   1.000
    C150    C    0.90909   0.34457   0.88754   1.000
    C151    C    0.57833   0.47606   0.89695   1.000
    C152    C    0.51518   0.54331   0.84862   1.000
    C153    C    0.49213   0.68182   0.86402   1.000
    C154    C    0.54024   0.70089   0.92219   1.000
    C155    C    0.59437   0.57443   0.94272   1.000
    C156    C    0.73569   0.45298   0.73527   1.000
    C157    C    0.68157   0.58045   0.71474   1.000
    C158    C    0.56831   0.61558   0.75067   1.000
    C159    C    0.55227   0.51119   0.79344   1.000
    C160    C    0.65551   0.40982   0.78361   1.000
    C161    C    0.08249   0.53026   0.75067   1.000
    C162    C    0.96221   0.53428   0.71560   1.000
    C163    C    0.87201   0.43089   0.73613   1.000
    C164    C    0.93716   0.36365   0.78318   1.000
    C165    C    0.08449   0.40279   0.78703   1.000
    C166    C    0.17771   0.56840   0.86359   1.000
    C167    C    0.13461   0.42588   0.84990   1.000
    C168    C    0.03037   0.40279   0.89610   1.000
    C169    C    0.04540   0.50115   0.94101   1.000
    C170    C    0.13661   0.60454   0.92048   1.000
    C171    C    0.93916   0.53428   0.97609   1.000
    C172    C    0.80986   0.47104   0.96668   1.000
    C173    C    0.70663   0.57242   0.97694   1.000
    C174    C    0.77278   0.69688   0.99234   1.000
    C175    C    0.91711   0.67379   0.99234   1.000
    H176    H    0.43731   0.13781   0.83664   1.000
    C177    C    0.35011   0.13580   0.80713   1.000
    H178    H    0.38318   0.09064   0.76650   1.000
    H179    H    0.27794   0.06655   0.82766   1.000
    N180    N    0.29297   0.27331   0.80328   1.000
    C181    C    0.17771   0.28435   0.76307   1.000
    H182    H    0.11657   0.19000   0.76393   1.000
    C183    C    0.21179   0.31346   0.70105   1.000
    C184    C    0.13962   0.26127   0.65529   1.000
    H185    H    0.05142   0.20004   0.66384   1.000
    C186    C    0.24787   0.32249   0.85974   1.000
    H187    H    0.21379   0.24119   0.88883   1.000
    H188    H    0.33407   0.37067   0.88113   1.000
    C189    C    0.32204   0.39677   0.68908   1.000
    H190    H    0.37617   0.44194   0.72415   1.000
    C191    C    0.36213   0.42186   0.63347   1.000
    H192    H    0.44933   0.48509   0.62663   1.000
    C193    C    0.17570   0.28736   0.59925   1.000
    H194    H    0.11657   0.24420   0.56503   1.000
    C195    C    0.28896   0.36866   0.58813   1.000
    O196    O    0.32104   0.39175   0.53253   1.000
    C197    C    0.24687   0.33956   0.48462   1.000
    H198    H    0.14964   0.39075   0.48163   1.000
    H199    H    0.23183   0.23116   0.48847   1.000
    C200    C    0.33407   0.37067   0.43115   1.000
    H201    H    0.37316   0.47405   0.43115   1.000
    H202    H    0.27393   0.35863   0.39180   1.000
    O203    O    0.43931   0.27331   0.43073   1.000
    C204    C    0.56259   0.31446   0.45682   1.000
    H205    H    0.54756   0.35863   0.49959   1.000
    H206    H    0.61672   0.38773   0.42944   1.000
    C207    C    0.64077   0.18298   0.46238   1.000
    H208    H    0.58665   0.11372   0.49104   1.000
    H209    H    0.65180   0.13480   0.42046   1.000
    O210    O    0.76907   0.22212   0.48548   1.000
    C211    C    0.84023   0.11874   0.51542   1.000
    H212    H    0.81217   0.01736   0.50087   1.000
    H213    H    0.94848   0.13078   0.50815   1.000
    C214    C    0.80716   0.13580   0.58001   1.000
    H215    H    0.81016   0.24320   0.59241   1.000
    H216    H    0.87832   0.07959   0.60695   1.000
    O217    O    0.67485   0.08261   0.58514   1.000
    C218    C    0.60770   0.11171   0.63732   1.000
    H219    H    0.62173   0.21710   0.65058   1.000
    H220    H    0.64478   0.04547   0.67154   1.000
    C221    C    0.45936   0.08461   0.62321   1.000
    H222    H    0.43229   0.12878   0.58129   1.000
    H223    H    0.39521   0.12978   0.65614   1.000
    O224    O    0.43831   0.94209   0.62150   1.000
    C225    C    0.30199   0.90595   0.61380   1.000
    H226    H    0.27293   0.91699   0.56803   1.000
    H227    H    0.23484   0.96818   0.64074   1.000
    C228    C    0.30099   0.76041   0.63304   1.000
    H229    H    0.35512   0.74837   0.67325   1.000
    H230    H    0.19876   0.72528   0.64032   1.000
    H231    H    0.34810   0.69618   0.60096   1.000
