# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

data_Calcul5_PW12atMOF525Fe_origin_opt400_ful

_audit_creation_date               2020-07-16
_audit_creation_method             'generated by MedeA 3.0.3'

_chemical_formula_sum              'C144H79Cl3Fe3N12O72PW12Zr6'

_symmetry_space_group_name_H-M     'P1'
_symmetry_Int_Tables_number        1

_cell_length_a                     19.41000
_cell_length_b                     19.41000
_cell_length_c                     19.41000
_cell_angle_alpha                  90.00
_cell_angle_beta                   90.00
_cell_angle_gamma                  90.00
_cell_volume                       7312.68
_cell_formula_units_Z              1

loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O        1 a   0.05551   0.05031   0.04994 1.0
O        1 a   0.94513   0.94744   0.04088 1.0
O        1 a   0.94825   0.06312   0.94370 1.0
O        1 a   0.05143   0.95315   0.93425 1.0
O        1 a   0.92502   0.93973   0.91380 1.0
O        1 a   0.07466   0.07994   0.92582 1.0
O        1 a   0.07044   0.92240   0.05775 1.0
O        1 a   0.93002   0.07156   0.07115 1.0
O        1 a   0.18907   0.09849   0.99846 1.0
O        1 a   0.10841   0.18216   0.01400 1.0
O        1 a   0.81184   0.90796   0.98729 1.0
O        1 a   0.89201   0.82305   0.97691 1.0
O        1 a   0.81954   0.11020   0.99615 1.0
O        1 a   0.90395   0.19099   0.00635 1.0
O        1 a   0.18108   0.89793   0.98287 1.0
O        1 a   0.09659   0.81783   0.96895 1.0
O        1 a   0.00665   0.17773   0.10734 1.0
O        1 a   0.99417   0.12043   0.81913 1.0
O        1 a   0.99014   0.81041   0.07826 1.0
O        1 a   0.00426   0.91633   0.79934 1.0
O        1 a   0.00577   0.19741   0.90681 1.0
O        1 a   0.01053   0.09004   0.18506 1.0
O        1 a   0.99368   0.82833   0.87595 1.0
O        1 a   0.99595   0.88779   0.16610 1.0
O        1 a   0.10289   0.98367   0.17633 1.0
O        1 a   0.18191   0.99910   0.88913 1.0
O        1 a   0.89850   0.98668   0.17572 1.0
O        1 a   0.81641   0.02349   0.88967 1.0
O        1 a   0.89981   0.01989   0.80727 1.0
O        1 a   0.81591   0.99891   0.09344 1.0
O        1 a   0.10008   0.01847   0.80738 1.0
O        1 a   0.18490   0.99455   0.09336 1.0
O        1 a   0.32775   0.47633   0.35510 1.0
O        1 a   0.14088   0.61819   0.66485 1.0
O        1 a   0.28070   0.40478   0.62902 1.0
O        1 a   0.19210   0.69461   0.38618 1.0
O        1 a   0.43356   0.71033   0.29852 1.0
O        1 a   0.33889   0.56250   0.81844 1.0
O        1 a   0.25240   0.87561   0.60042 1.0
O        1 a   0.30900   0.46850   0.49965 1.0
O        1 a   0.18820   0.64353   0.52553 1.0
O        1 a   0.28253   0.59126   0.43764 1.0
O        1 a   0.25317   0.54727   0.60163 1.0
O        1 a   0.57094   0.65294   0.59403 1.0
O        1 a   0.47530   0.79519   0.62228 1.0
O        1 a   0.40594   0.59747   0.38757 1.0
O        1 a   0.27959   0.63031   0.70399 1.0
O        1 a   0.53829   0.56680   0.49606 1.0
O        1 a   0.34858   0.78316   0.66414 1.0
O        1 a   0.37263   0.81642   0.53563 1.0
O        1 a   0.51436   0.53384   0.62325 1.0
O        1 a   0.35611   0.52094   0.68088 1.0
O        1 a   0.33557   0.71133   0.40746 1.0
O        1 a   0.43835   0.47878   0.45273 1.0
O        1 a   0.22168   0.73424   0.62792 1.0
O        1 a   0.52438   0.67245   0.40542 1.0
O        1 a   0.38812   0.69082   0.76394 1.0
O        1 a   0.44943   0.78938   0.42184 1.0
O        1 a   0.46652   0.57781   0.74722 1.0
O        1 a   0.41521   0.44321   0.58313 1.0
O        1 a   0.24581   0.76919   0.49901 1.0
O        1 a   0.44046   0.68683   0.51259 1.0
O        1 a   0.42072   0.65050   0.63710 1.0
O        1 a   0.39199   0.56951   0.53988 1.0
O        1 a   0.31947   0.67448   0.55846 1.0
O        1 a   0.49918   0.89106   0.51519 1.0
O        1 a   0.55326   0.75826   0.50869 1.0
O        1 a   0.60992   0.59036   0.71955 1.0
O        1 a   0.51646   0.70272   0.71531 1.0
O        1 a   0.44759   0.82369   0.76579 1.0
O        1 a   0.65368   0.65537   0.47208 1.0
O        1 a   0.55100   0.42393   0.53096 1.0
H        1 a   0.10419   0.11005   0.89900 1.0
H        1 a   0.89574   0.91407   0.88244 1.0
H        1 a   0.90184   0.09914   0.10188 1.0
H        1 a   0.09897   0.89084   0.08401 1.0
H        1 a   0.74014   0.64925   0.87222 1.0
H        1 a   0.83189   0.73665   0.89136 1.0
H        1 a   0.42263   0.75212   0.90196 1.0
H        1 a   0.61696   0.74576   0.02947 1.0
H        1 a   0.70424   0.83909   0.04049 1.0
H        1 a   0.76292   0.44368   0.97878 1.0
H        1 a   0.26984   0.36456   0.08865 1.0
H        1 a   0.17877   0.27454   0.08914 1.0
H        1 a   0.57707   0.25476   0.03647 1.0
H        1 a   0.36978   0.26188   0.91918 1.0
H        1 a   0.28453   0.16649   0.92710 1.0
H        1 a   0.23888   0.56932   0.98444 1.0
H        1 a   0.25015   0.63239   0.88110 1.0
H        1 a   0.15734   0.72037   0.89236 1.0
H        1 a   0.56162   0.75579   0.89940 1.0
H        1 a   0.37180   0.74218   0.03063 1.0
H        1 a   0.28281   0.83436   0.03503 1.0
H        1 a   0.24104   0.43124   0.99302 1.0
H        1 a   0.74288   0.37828   0.07704 1.0
H        1 a   0.83645   0.29083   0.07578 1.0
H        1 a   0.43802   0.25099   0.03843 1.0
H        1 a   0.63792   0.26776   0.91582 1.0
H        1 a   0.72610   0.17468   0.92303 1.0
H        1 a   0.75856   0.58143   0.96913 1.0
H        1 a   0.90410   0.65460   0.71860 1.0
H        1 a   0.91368   0.74374   0.80998 1.0
H        1 a   0.00859   0.45400   0.75622 1.0
H        1 a   0.93775   0.61034   0.23318 1.0
H        1 a   0.93628   0.69742   0.13884 1.0
H        1 a   0.94573   0.76089   0.53974 1.0
H        1 a   0.89492   0.29699   0.66027 1.0
H        1 a   0.89789   0.20623   0.75031 1.0
H        1 a   0.00954   0.59218   0.74544 1.0
H        1 a   0.94013   0.36456   0.25743 1.0
H        1 a   0.94263   0.27364   0.16716 1.0
H        1 a   0.97682   0.24992   0.57771 1.0
H        1 a   0.07322   0.74065   0.35113 1.0
H        1 a   0.06347   0.83136   0.26098 1.0
H        1 a   0.06416   0.41771   0.24660 1.0
H        1 a   0.06870   0.75304   0.60679 1.0
H        1 a   0.07128   0.84718   0.69334 1.0
H        1 a   0.95074   0.75007   0.40097 1.0
H        1 a   0.08518   0.24767   0.37799 1.0
H        1 a   0.07966   0.15257   0.29213 1.0
H        1 a   0.06050   0.55665   0.23659 1.0
H        1 a   0.09669   0.36519   0.72268 1.0
H        1 a   0.09471   0.28180   0.81962 1.0
H        1 a   0.97735   0.24144   0.43938 1.0
H        1 a   0.63252   0.10865   0.73159 1.0
H        1 a   0.71994   0.10247   0.82498 1.0
H        1 a   0.74945   0.05574   0.41382 1.0
H        1 a   0.61491   0.03759   0.23801 1.0
H        1 a   0.70457   0.03631   0.14626 1.0
H        1 a   0.43385   0.90107   0.25502 1.0
H        1 a   0.35568   0.91735   0.71952 1.0
H        1 a   0.26778   0.91894   0.81209 1.0
H        1 a   0.24023   0.01069   0.42071 1.0
H        1 a   0.38275   0.03575   0.24597 1.0
H        1 a   0.29423   0.04011   0.15326 1.0
H        1 a   0.57330   0.90796   0.25506 1.0
H        1 a   0.25090   0.90264   0.36508 1.0
H        1 a   0.15979   0.91396   0.27593 1.0
H        1 a   0.23914   0.02192   0.55834 1.0
H        1 a   0.27285   0.10667   0.63796 1.0
H        1 a   0.17762   0.10125   0.72344 1.0
H        1 a   0.57129   0.00390   0.75123 1.0
H        1 a   0.75411   0.93175   0.37461 1.0
H        1 a   0.84535   0.93600   0.28445 1.0
H        1 a   0.75070   0.07437   0.55169 1.0
H        1 a   0.74484   0.95525   0.61715 1.0
H        1 a   0.83727   0.95719   0.70580 1.0
H        1 a   0.43330   0.00281   0.75274 1.0
H        1 a   0.16482   0.59766   0.51056 1.0
H        1 a   0.45558   0.82714   0.38891 1.0
H        1 a   0.48190   0.54011   0.78311 1.0
N        1 a   0.99747   0.51111   0.59354 1.0
N        1 a   0.00987   0.49644   0.39019 1.0
N        1 a   0.60250   0.50734   0.97133 1.0
N        1 a   0.39776   0.50202   0.97610 1.0
N        1 a   0.50006   0.97948   0.39375 1.0
N        1 a   0.50042   0.01466   0.59422 1.0
N        1 a   0.49702   0.60401   0.95080 1.0
N        1 a   0.50280   0.40384   0.99103 1.0
N        1 a   0.60189   0.01122   0.49149 1.0
N        1 a   0.39689   0.99946   0.49248 1.0
N        1 a   0.99350   0.60478   0.48382 1.0
N        1 a   0.00003   0.40193   0.49904 1.0
C        1 a   0.71536   0.54610   0.97044 1.0
C        1 a   0.43884   0.64485   0.94142 1.0
C        1 a   0.74028   0.33506   0.04120 1.0
C        1 a   0.79221   0.28547   0.04149 1.0
C        1 a   0.52864   0.71374   0.91582 1.0
C        1 a   0.64768   0.45231   0.97924 1.0
C        1 a   0.32550   0.73808   0.99902 1.0
C        1 a   0.27546   0.78924   0.00233 1.0
C        1 a   0.77438   0.79295   0.96779 1.0
C        1 a   0.67297   0.68964   0.95138 1.0
C        1 a   0.62196   0.63228   0.95003 1.0
C        1 a   0.17041   0.16108   0.00732 1.0
C        1 a   0.28464   0.46573   0.98783 1.0
C        1 a   0.56097   0.36325   0.00059 1.0
C        1 a   0.25641   0.67550   0.91656 1.0
C        1 a   0.20482   0.72516   0.92210 1.0
C        1 a   0.47110   0.29341   0.02329 1.0
C        1 a   0.35315   0.55800   0.97259 1.0
C        1 a   0.68053   0.27204   0.95225 1.0
C        1 a   0.73026   0.22049   0.95532 1.0
C        1 a   0.22552   0.21501   0.00783 1.0
C        1 a   0.32554   0.32081   0.00262 1.0
C        1 a   0.37743   0.37712   0.99683 1.0
C        1 a   0.83002   0.84525   0.97845 1.0
C        1 a   0.28347   0.53576   0.98281 1.0
C        1 a   0.55253   0.64775   0.93884 1.0
C        1 a   0.27191   0.32251   0.05141 1.0
C        1 a   0.22146   0.27145   0.05269 1.0
C        1 a   0.45830   0.71190   0.91723 1.0
C        1 a   0.35554   0.44493   0.98611 1.0
C        1 a   0.66329   0.74469   0.99765 1.0
C        1 a   0.71246   0.79654   0.00467 1.0
C        1 a   0.21398   0.78247   0.96502 1.0
C        1 a   0.31694   0.68019   0.95623 1.0
C        1 a   0.37098   0.62578   0.95606 1.0
C        1 a   0.84114   0.17229   0.00051 1.0
C        1 a   0.71757   0.47615   0.97621 1.0
C        1 a   0.44722   0.36018   0.00250 1.0
C        1 a   0.73313   0.68936   0.91097 1.0
C        1 a   0.78399   0.73906   0.92065 1.0
C        1 a   0.54136   0.29534   0.02228 1.0
C        1 a   0.64420   0.56526   0.96454 1.0
C        1 a   0.32897   0.26389   0.95780 1.0
C        1 a   0.28073   0.21084   0.96148 1.0
C        1 a   0.78727   0.22732   0.99906 1.0
C        1 a   0.68418   0.33010   0.99556 1.0
C        1 a   0.62949   0.38374   0.99176 1.0
C        1 a   0.15965   0.83643   0.97228 1.0
C        1 a   0.96102   0.71669   0.50910 1.0
C        1 a   0.00126   0.45757   0.64105 1.0
C        1 a   0.04099   0.73220   0.30591 1.0
C        1 a   0.03686   0.78224   0.25488 1.0
C        1 a   0.04526   0.52478   0.27993 1.0
C        1 a   0.98105   0.65123   0.53678 1.0
C        1 a   0.97208   0.31886   0.26441 1.0
C        1 a   0.97244   0.26764   0.21443 1.0
C        1 a   0.99324   0.80096   0.75787 1.0
C        1 a   0.98685   0.69636   0.65684 1.0
C        1 a   0.98817   0.63797   0.60726 1.0
C        1 a   0.00965   0.15373   0.16871 1.0
C        1 a   0.98326   0.29152   0.54098 1.0
C        1 a   0.99755   0.57115   0.63258 1.0
C        1 a   0.05185   0.25251   0.33299 1.0
C        1 a   0.04961   0.19948   0.28450 1.0
C        1 a   0.04713   0.45455   0.28503 1.0
C        1 a   0.99268   0.36271   0.55850 1.0
C        1 a   0.96699   0.65806   0.23859 1.0
C        1 a   0.96534   0.70700   0.18601 1.0
C        1 a   0.99647   0.23801   0.79086 1.0
C        1 a   0.99610   0.33692   0.68415 1.0
C        1 a   0.99692   0.38732   0.62617 1.0
C        1 a   0.99423   0.82639   0.14202 1.0
C        1 a   0.96362   0.71117   0.43897 1.0
C        1 a   0.02320   0.43702   0.35273 1.0
C        1 a   0.94203   0.69581   0.71380 1.0
C        1 a   0.94653   0.74624   0.76446 1.0
C        1 a   0.00489   0.55472   0.70432 1.0
C        1 a   0.98649   0.64261   0.42335 1.0
C        1 a   0.05194   0.33192   0.72999 1.0
C        1 a   0.05132   0.28435   0.78391 1.0
C        1 a   0.99887   0.77033   0.19455 1.0
C        1 a   0.00435   0.66993   0.29967 1.0
C        1 a   0.00381   0.61952   0.35721 1.0
C        1 a   0.99870   0.18142   0.84336 1.0
C        1 a   0.98428   0.28709   0.47082 1.0
C        1 a   0.01995   0.55048   0.34436 1.0
C        1 a   0.93973   0.29247   0.69393 1.0
C        1 a   0.94074   0.24229   0.74522 1.0
C        1 a   0.00553   0.48474   0.70968 1.0
C        1 a   0.99765   0.35501   0.44493 1.0
C        1 a   0.03282   0.75205   0.65006 1.0
C        1 a   0.03508   0.80453   0.69914 1.0
C        1 a   0.01058   0.20707   0.22428 1.0
C        1 a   0.01250   0.31286   0.32435 1.0
C        1 a   0.01181   0.36958   0.37577 1.0
C        1 a   0.99793   0.85276   0.81479 1.0
C        1 a   0.53683   0.00795   0.70749 1.0
C        1 a   0.64295   0.01496   0.43298 1.0
C        1 a   0.31823   0.95917   0.72152 1.0
C        1 a   0.26826   0.95920   0.77285 1.0
C        1 a   0.70886   0.04394   0.45040 1.0
C        1 a   0.44391   0.95908   0.35450 1.0
C        1 a   0.74023   0.98923   0.66169 1.0
C        1 a   0.79152   0.98931   0.71179 1.0
C        1 a   0.78385   0.02887   0.77172 1.0
C        1 a   0.68135   0.03114   0.66819 1.0
C        1 a   0.62589   0.02715   0.61559 1.0
C        1 a   0.16547   0.98633   0.15578 1.0
C        1 a   0.46670   0.00661   0.70817 1.0
C        1 a   0.35404   0.99554   0.43518 1.0
C        1 a   0.67622   0.07365   0.72678 1.0
C        1 a   0.72571   0.07107   0.77871 1.0
C        1 a   0.28405   0.00892   0.45529 1.0
C        1 a   0.55777   0.96548   0.35397 1.0
C        1 a   0.27045   0.06409   0.67458 1.0
C        1 a   0.21774   0.06185   0.72321 1.0
C        1 a   0.21689   0.00984   0.77319 1.0
C        1 a   0.32068   0.01201   0.67199 1.0
C        1 a   0.37459   0.01162   0.61753 1.0
C        1 a   0.83579   0.99063   0.15579 1.0
C        1 a   0.46725   0.92471   0.29319 1.0
C        1 a   0.35386   0.01073   0.54830 1.0
C        1 a   0.74351   0.95610   0.32507 1.0
C        1 a   0.79446   0.95773   0.27455 1.0
C        1 a   0.28360   0.01573   0.52518 1.0
C        1 a   0.55786   0.01587   0.63685 1.0
C        1 a   0.33448   0.00753   0.25192 1.0
C        1 a   0.28473   0.01085   0.20031 1.0
C        1 a   0.22064   0.97874   0.20930 1.0
C        1 a   0.32278   0.97032   0.31315 1.0
C        1 a   0.37461   0.97385   0.36959 1.0
C        1 a   0.83712   0.02431   0.82724 1.0
C        1 a   0.53780   0.92856   0.29305 1.0
C        1 a   0.64366   0.03147   0.54568 1.0
C        1 a   0.25999   0.93454   0.31967 1.0
C        1 a   0.20913   0.94003   0.26926 1.0
C        1 a   0.70950   0.05349   0.52016 1.0
C        1 a   0.44390   0.01035   0.63766 1.0
C        1 a   0.66490   0.01387   0.24789 1.0
C        1 a   0.71515   0.01390   0.19670 1.0
C        1 a   0.78089   0.98689   0.20984 1.0
C        1 a   0.67810   0.98535   0.31332 1.0
C        1 a   0.62499   0.98825   0.36841 1.0
C        1 a   0.16227   0.00878   0.82710 1.0
Zr       1 a   0.00445   0.13190   0.00322 1.0
Zr       1 a   0.99572   0.87466   0.98096 1.0
Zr       1 a   0.00073   0.99230   0.12082 1.0
Zr       1 a   1.00000   0.01419   0.86336 1.0
Zr       1 a   0.12926   0.99942   0.99160 1.0
Zr       1 a   0.87110   0.00754   0.99237 1.0
Fe       1 a   0.49979   0.50182   0.95970 1.0
Fe       1 a   0.01298   0.50416   0.49246 1.0
Fe       1 a   0.49897   0.01060   0.49177 1.0
Cl       1 a   0.13258   0.50794   0.49357 1.0
Cl       1 a   0.50243   0.47159   0.84249 1.0
Cl       1 a   0.49307   0.11875   0.47310 1.0
W        1 a   0.47096   0.80777   0.52793 1.0
W        1 a   0.53708   0.61406   0.67576 1.0
W        1 a   0.32257   0.47588   0.59771 1.0
W        1 a   0.25244   0.68441   0.44999 1.0
W        1 a   0.21882   0.63582   0.62756 1.0
W        1 a   0.35202   0.52037   0.42757 1.0
W        1 a   0.43384   0.75771   0.70846 1.0
W        1 a   0.56831   0.65979   0.49395 1.0
W        1 a   0.43021   0.69002   0.38441 1.0
W        1 a   0.36387   0.59676   0.74114 1.0
W        1 a   0.49113   0.48834   0.53737 1.0
W        1 a   0.28857   0.79632   0.58622 1.0
P        1 a   0.39327   0.64503   0.56227 1.0
