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

# Crystal structure for PDEG-1. 
# See: J. Dong et al J. Mat. Chem. C TBD 
data_I
_chemical_name_common 'PDEG1'
_cell_length_a 10.0367
_cell_length_b 9.9947
_cell_length_c 40.3378
_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    0.47625   0.42623   0.05305   1.000
    C1      C    0.52308   0.30816   0.07065   1.000
    C2      C    0.66755   0.32017   0.07338   1.000
    C3      C    0.70840   0.44323   0.05702   1.000
    C4      C    0.58984   0.50827   0.04413   1.000
    C5      C    0.72932   0.28015   0.10214   1.000
    C6      C    0.65260   0.22712   0.12990   1.000
    C7      C    0.71039   0.27314   0.16064   1.000
    C8      C    0.82398   0.35819   0.15197   1.000
    C9      C    0.83593   0.36219   0.11602   1.000
    C10     C    0.32381   0.31917   0.10586   1.000
    C11     C    0.31285   0.31417   0.14180   1.000
    C12     C    0.43241   0.25013   0.15494   1.000
    C13     C    0.51611   0.21411   0.12693   1.000
    C14     C    0.45035   0.25714   0.09644   1.000
    C15     C    0.25905   0.66435   0.09049   1.000
    C16     C    0.21920   0.54029   0.10685   1.000
    C17     C    0.27898   0.42923   0.08900   1.000
    C18     C    0.35769   0.48526   0.06198   1.000
    C19     C    0.34374   0.62933   0.06247   1.000
    C20     C    0.48123   0.82644   0.07412   1.000
    C21     C    0.45234   0.70838   0.05454   1.000
    C22     C    0.57788   0.64634   0.04487   1.000
    C23     C    0.68548   0.72638   0.05851   1.000
    C24     C    0.62570   0.83744   0.07660   1.000
    C25     C    0.79907   0.66535   0.07065   1.000
    C26     C    0.81003   0.51928   0.06966   1.000
    C27     C    0.87579   0.47725   0.10015   1.000
    C28     C    0.90468   0.59532   0.11974   1.000
    C29     C    0.85686   0.71138   0.10164   1.000
    C30     C    0.52408   0.61933   0.21667   1.000
    C31     C    0.40551   0.68536   0.20378   1.000
    C32     C    0.44636   0.80843   0.18742   1.000
    C33     C    0.58984   0.81943   0.19014   1.000
    C34     C    0.63866   0.70337   0.20799   1.000
    C35     C    0.38260   0.85045   0.15916   1.000
    C36     C    0.27499   0.77041   0.14503   1.000
    C37     C    0.28595   0.77641   0.10908   1.000
    C38     C    0.40053   0.85946   0.10065   1.000
    C39     C    0.46031   0.90448   0.13164   1.000
    C40     C    0.31584   0.46525   0.18990   1.000
    C41     C    0.25606   0.41922   0.15891   1.000
    C42     C    0.20724   0.53528   0.14081   1.000
    C43     C    0.23613   0.65435   0.16064   1.000
    C44     C    0.30289   0.61032   0.19089   1.000
    C45     C    0.63268   0.30516   0.18742   1.000
    C46     C    0.49020   0.29516   0.18395   1.000
    C47     C    0.43042   0.40521   0.20180   1.000
    C48     C    0.53703   0.48326   0.21642   1.000
    C49     C    0.66855   0.40822   0.21394   1.000
    C50     C    0.85287   0.46825   0.17031   1.000
    C51     C    0.79010   0.49926   0.20353   1.000
    C52     C    0.75622   0.64634   0.19907   1.000
    C53     C    0.83195   0.70037   0.17180   1.000
    C54     C    0.89173   0.58931   0.15395   1.000
    C55     C    0.78811   0.81043   0.15469   1.000
    C56     C    0.66356   0.87246   0.16436   1.000
    C57     C    0.59581   0.91448   0.13412   1.000
    C58     C    0.68150   0.88147   0.10586   1.000
    C59     C    0.80006   0.81643   0.11875   1.000
    H60     H    0.01627   0.40421   0.28633   1.000
    C61     C    0.90667   0.39121   0.28683   1.000
    H62     H    0.86283   0.47425   0.30121   1.000
    H63     H    0.89173   0.29716   0.30046   1.000
    N64     N    0.85885   0.37420   0.25212   1.000
    C65     C    0.71239   0.35119   0.24939   1.000
    H66     H    0.65858   0.41222   0.26848   1.000
    C67     C    0.67054   0.20511   0.25485   1.000
    C68     C    0.53803   0.16309   0.25708   1.000
    H69     H    0.45732   0.23412   0.25286   1.000
    C70     C    0.89372   0.48826   0.23105   1.000
    H71     H    0.90269   0.58331   0.24493   1.000
    H72     H    0.99335   0.46725   0.22014   1.000
    C73     C    0.77017   0.10806   0.25981   1.000
    H74     H    0.87379   0.13607   0.25782   1.000
    C75     C    0.74228   0.97899   0.26898   1.000
    H76     H    0.82398   0.91195   0.27418   1.000
    C77     C    0.50614   0.03202   0.26501   1.000
    H78     H    0.40352   0.00000   0.26700   1.000
    C79     C    0.60877   0.94097   0.27195   1.000
    O80     O    0.56194   0.82091   0.28237   1.000
    C81     C    0.65061   0.71785   0.29377   1.000
    H82     H    0.69146   0.65982   0.27270   1.000
    H83     H    0.73431   0.75987   0.30815   1.000
    C84     C    0.56592   0.62880   0.31658   1.000
    H85     H    0.50913   0.69184   0.33443   1.000
    H86     H    0.63069   0.56077   0.33120   1.000
    O87     O    0.47426   0.55376   0.29674   1.000
    C88     C    0.41049   0.44771   0.31459   1.000
    H89     H    0.39156   0.47672   0.34062   1.000
    H90     H    0.47526   0.35866   0.31410   1.000
    C91     C    0.27798   0.41769   0.29699   1.000
    H92     H    0.21621   0.50974   0.29550   1.000
    H93     H    0.29292   0.37967   0.27171   1.000
    O94     O    0.21421   0.32264   0.31831   1.000
    C95     C    0.23912   0.18557   0.31112   1.000
    H96     H    0.21421   0.12454   0.33294   1.000
    H97     H    0.34473   0.17056   0.30517   1.000
    H98     H    0.17835   0.15455   0.28980   1.000
    C99     C    0.65061   0.45224   0.40359   1.000
    C100    C    0.76320   0.40922   0.38376   1.000
    C101    C    0.88376   0.42022   0.40359   1.000
    C102    C    0.84590   0.47225   0.43607   1.000
    C103    C    0.70143   0.49026   0.43632   1.000
    C104    C    0.98339   0.32617   0.40111   1.000
    C105    C    0.96845   0.21411   0.37831   1.000
    C106    C    0.02623   0.09605   0.39368   1.000
    C107    C    0.07804   0.13507   0.42640   1.000
    C108    C    0.05114   0.27715   0.43061   1.000
    C109    C    0.62172   0.23512   0.35922   1.000
    C110    C    0.64862   0.09305   0.35475   1.000
    C111    C    0.79309   0.07504   0.35500   1.000
    C112    C    0.85486   0.20411   0.35946   1.000
    C113    C    0.74925   0.30416   0.36194   1.000
    C114    C    0.39156   0.22712   0.42640   1.000
    C115    C    0.42942   0.17609   0.39392   1.000
    C116    C    0.51511   0.27515   0.37831   1.000
    C117    C    0.53005   0.38721   0.40111   1.000
    C118    C    0.45433   0.35719   0.43086   1.000
    C119    C    0.49219   0.30116   0.48937   1.000
    C120    C    0.50216   0.39321   0.46160   1.000
    C121    C    0.62969   0.46325   0.46433   1.000
    C122    C    0.69744   0.41422   0.49408   1.000
    C123    C    0.61175   0.31417   0.50945   1.000
    C124    C    0.83294   0.39621   0.49408   1.000
    C125    C    0.90966   0.42623   0.46433   1.000
    C126    C    0.01527   0.32717   0.46135   1.000
    C127    C    0.00332   0.23512   0.48912   1.000
    C128    C    0.89073   0.27815   0.50945   1.000
    C129    C    0.75822   0.78889   0.44227   1.000
    C130    C    0.61474   0.80690   0.44276   1.000
    C131    C    0.57688   0.85692   0.47524   1.000
    C132    C    0.69644   0.86893   0.49507   1.000
    C133    C    0.80903   0.82791   0.47524   1.000
    C134    C    0.47725   0.94997   0.47796   1.000
    C135    C    0.40950   0.99900   0.44821   1.000
    C136    C    0.38260   0.14007   0.45293   1.000
    C137    C    0.43241   0.17909   0.48540   1.000
    C138    C    0.49120   0.06103   0.50077   1.000
    C139    C    0.62570   0.88194   0.38525   1.000
    C140    C    0.56792   0.99900   0.36938   1.000
    C141    C    0.45433   0.04202   0.38946   1.000
    C142    C    0.44437   0.95097   0.41772   1.000
    C143    C    0.54998   0.85192   0.41475   1.000
    C144    C    0.96845   0.97399   0.38971   1.000
    C145    C    0.84789   0.96498   0.37012   1.000
    C146    C    0.76220   0.86593   0.38574   1.000
    C147    C    0.83095   0.81490   0.41450   1.000
    C148    C    0.97542   0.85993   0.41425   1.000
    C149    C    0.06808   0.04903   0.45243   1.000
    C150    C    0.02922   0.90195   0.44945   1.000
    C151    C    0.92859   0.89194   0.47722   1.000
    C152    C    0.94154   0.00300   0.50003   1.000
    C153    C    0.02823   0.10105   0.48441   1.000
    C154    C    0.83693   0.04302   0.51961   1.000
    C155    C    0.71039   0.97499   0.51688   1.000
    C156    C    0.60378   0.07304   0.51986   1.000
    C157    C    0.66655   0.20311   0.52457   1.000
    C158    C    0.81003   0.18510   0.52457   1.000
    H159    H    0.19462   0.54176   0.44028   1.000
    C160    C    0.25938   0.61680   0.42863   1.000
    H161    H    0.29824   0.57477   0.40508   1.000
    H162    H    0.34506   0.63080   0.44549   1.000
    N163    N    0.18963   0.74687   0.42466   1.000
    C164    C    0.07007   0.73986   0.40285   1.000
    H165    H    0.01527   0.64381   0.40731   1.000
    C166    C    0.09897   0.74987   0.36591   1.000
    C167    C    0.21454   0.80890   0.35327   1.000
    H168    H    0.29226   0.84092   0.37037   1.000
    C169    C    0.14181   0.80190   0.45640   1.000
    H170    H    0.10395   0.72285   0.47301   1.000
    H171    H    0.22650   0.84992   0.46978   1.000
    C172    C    0.00332   0.70084   0.34385   1.000
    H173    H    0.91464   0.65081   0.35302   1.000
    C174    C    0.01727   0.71985   0.30988   1.000
    H175    H    0.93856   0.68683   0.29352   1.000
    C176    C    0.23248   0.82591   0.31955   1.000
    H177    H    0.32115   0.87393   0.31013   1.000
    C178    C    0.13185   0.78489   0.29798   1.000
    O179    O    0.16074   0.81590   0.26625   1.000
    C180    C    0.06808   0.79089   0.23973   1.000
    H181    H    0.08801   0.69184   0.22907   1.000
    H182    H    0.96247   0.79689   0.24766   1.000
    C183    C    0.09797   0.90195   0.21444   1.000
    H184    H    0.04218   0.88494   0.19114   1.000
    H185    H    0.20558   0.90795   0.20874   1.000
    O186    O    0.05214   0.02101   0.23055   1.000
    C187    C    0.10395   0.14408   0.21816   1.000
    H188    H    0.21355   0.14107   0.21642   1.000
    H189    H    0.07705   0.22412   0.23576   1.000
    C190    C    0.03819   0.17009   0.18395   1.000
    H191    H    0.93158   0.14007   0.18469   1.000
    H192    H    0.04317   0.27815   0.17849   1.000
    O193    O    0.11192   0.09705   0.15965   1.000
    C194    C    0.04317   0.07504   0.12916   1.000
    H195    H    0.97542   0.15808   0.12321   1.000
    H196    H    0.98538   0.98299   0.13189   1.000
    H197    H    0.11590   0.06103   0.10933   1.000
    C198    C    0.19927   0.28815   0.63563   1.000
    C199    C    0.32082   0.32117   0.65373   1.000
    C200    C    0.42843   0.33118   0.62968   1.000
    C201    C    0.37363   0.30216   0.59696   1.000
    C202    C    0.23115   0.27715   0.60068   1.000
    C203    C    0.52507   0.42723   0.63340   1.000
    C204    C    0.52109   0.52028   0.66117   1.000
    C205    C    0.56493   0.65135   0.64951   1.000
    C206    C    0.59681   0.63834   0.61431   1.000
    C207    C    0.57290   0.50027   0.60440   1.000
    C208    C    0.19030   0.46925   0.68968   1.000
    C209    C    0.21521   0.60632   0.69984   1.000
    C210    C    0.35669   0.63234   0.69612   1.000
    C211    C    0.41946   0.51127   0.68397   1.000
    C212    C    0.31684   0.40922   0.68001   1.000
    C213    C    0.92328   0.51327   0.63216   1.000
    C214    C    0.97908   0.54129   0.66489   1.000
    C215    C    0.07572   0.43723   0.67257   1.000
    C216    C    0.07971   0.34418   0.64480   1.000
    C217    C    0.98605   0.39221   0.61977   1.000
    C218    C    0.98605   0.48926   0.56424   1.000
    C219    C    0.01594   0.38020   0.58679   1.000
    C220    C    0.14248   0.32017   0.57688   1.000
    C221    C    0.19130   0.39321   0.54812   1.000
    C222    C    0.09465   0.49826   0.54019   1.000
    C223    C    0.32481   0.41822   0.54465   1.000
    C224    C    0.41846   0.37120   0.56969   1.000
    C225    C    0.52109   0.47325   0.57366   1.000
    C226    C    0.49219   0.58131   0.55110   1.000
    C227    C    0.37064   0.54829   0.53300   1.000
    C228    C    0.26503   0.97552   0.62497   1.000
    C229    C    0.12355   0.95050   0.62844   1.000
    C230    C    0.06775   0.92249   0.59572   1.000
    C231    C    0.17635   0.93049   0.57192   1.000
    C232    C    0.29791   0.96251   0.58952   1.000
    C233    C    0.97011   0.82744   0.59200   1.000
    C234    C    0.92129   0.75440   0.62101   1.000
    C235    C    0.89538   0.61733   0.61084   1.000
    C236    C    0.92727   0.60532   0.57589   1.000
    C237    C    0.97310   0.73439   0.56424   1.000
    C238    C    0.16938   0.83544   0.68075   1.000
    C239    C    0.12355   0.70537   0.69240   1.000
    C240    C    0.00199   0.67136   0.67431   1.000
    C241    C    0.97210   0.78141   0.65175   1.000
    C242    C    0.07572   0.88247   0.65571   1.000
    C243    C    0.50714   0.76541   0.66092   1.000
    C244    C    0.39953   0.75540   0.68447   1.000
    C245    C    0.30388   0.85946   0.67678   1.000
    C246    C    0.35370   0.93249   0.64852   1.000
    C247    C    0.49817   0.89748   0.64183   1.000
    C248    C    0.57090   0.74139   0.59324   1.000
    C249    C    0.53205   0.88047   0.60390   1.000
    C250    C    0.41647   0.90748   0.58060   1.000
    C251    C    0.41946   0.81443   0.55308   1.000
    C252    C    0.51511   0.71138   0.56101   1.000
    C253    C    0.30488   0.78442   0.53573   1.000
    C254    C    0.17934   0.84345   0.54539   1.000
    C255    C    0.07572   0.74239   0.54143   1.000
    C256    C    0.13849   0.62033   0.52928   1.000
    C257    C    0.27997   0.64634   0.52531   1.000
    H258    H    0.79707   0.19063   0.65224   1.000
    C259    C    0.77416   0.15061   0.62720   1.000
    H260    H    0.86782   0.14561   0.61282   1.000
    H261    H    0.71039   0.22565   0.61481   1.000
    N262    N    0.70441   0.01954   0.62968   1.000
    C263    C    0.59183   0.01654   0.65373   1.000
    H264    H    0.53205   0.11059   0.65075   1.000
    C265    C    0.63666   0.00954   0.68968   1.000
    C266    C    0.71737   0.90748   0.70207   1.000
    H267    H    0.75423   0.83044   0.68546   1.000
    C268    C    0.64862   0.97852   0.59745   1.000
    H269    H    0.61275   0.06356   0.58258   1.000
    H270    H    0.72833   0.92749   0.58308   1.000
    C271    C    0.59681   0.11159   0.71149   1.000
    H272    H    0.53902   0.19663   0.70207   1.000
    C273    C    0.62670   0.10759   0.74496   1.000
    H274    H    0.59183   0.18763   0.76082   1.000
    C275    C    0.75025   0.90148   0.73554   1.000
    H276    H    0.81102   0.82144   0.74521   1.000
    C277    C    0.70342   0.00153   0.75661   1.000
    O278    O    0.74228   0.97652   0.78834   1.000
    C279    C    0.69545   0.05056   0.81636   1.000
    H280    H    0.77516   0.04956   0.83495   1.000
    H281    H    0.67154   0.15561   0.81041   1.000
    C282    C    0.57389   0.97151   0.82974   1.000
    H283    H    0.55397   0.99753   0.85577   1.000
    H284    H    0.59382   0.86246   0.82875   1.000
    O285    O    0.46330   0.00853   0.80917   1.000
    C286    C    0.38359   0.90048   0.79751   1.000
    H287    H    0.33876   0.84645   0.81859   1.000
    H288    H    0.44537   0.83144   0.78264   1.000
    C289    C    0.27798   0.96651   0.77545   1.000
    H290    H    0.21720   0.03955   0.78909   1.000
    H291    H    0.32680   0.01854   0.75488   1.000
    O292    O    0.19528   0.86046   0.76206   1.000
    C293    C    0.09665   0.80743   0.78388   1.000
    H294    H    0.14148   0.73639   0.80123   1.000
    H295    H    0.02391   0.75340   0.76851   1.000
    H296    H    0.04384   0.88847   0.79652   1.000
    C297    C    0.24610   0.79242   0.96882   1.000
    C298    C    0.28396   0.81543   0.93436   1.000
    C299    C    0.16639   0.79442   0.91403   1.000
    C300    C    0.05580   0.75740   0.93585   1.000
    C301    C    0.10561   0.75740   0.96981   1.000
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