data_DME_FSI
_audit_creation_date              2024-12-07
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    18.5461
_cell_length_b                    18.5461
_cell_length_c                    18.5461
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1     O     0.74754   0.28350   0.48467   0.00000  Uiso   1.00
O2     O     0.66353   0.22281   0.40295   0.00000  Uiso   1.00
C3     C     0.78416   0.24949   0.42597   0.00000  Uiso   1.00
C4     C     0.72599   0.25484   0.37155   0.00000  Uiso   1.00
C5     C     0.78730   0.27892   0.55367   0.00000  Uiso   1.00
C6     C     0.60746   0.23158   0.35333   0.00000  Uiso   1.00
H7     H     0.83325   0.28431   0.41107   0.00000  Uiso   1.00
H8     H     0.80856   0.19564   0.43691   0.00000  Uiso   1.00
H9     H     0.73887   0.23389   0.31869   0.00000  Uiso   1.00
H10    H     0.71717   0.31534   0.36978   0.00000  Uiso   1.00
H11    H     0.75539   0.31547   0.58713   0.00000  Uiso   1.00
H12    H     0.84188   0.29885   0.54329   0.00000  Uiso   1.00
H13    H     0.79077   0.22270   0.57955   0.00000  Uiso   1.00
H14    H     0.62095   0.20544   0.30037   0.00000  Uiso   1.00
H15    H     0.59316   0.28731   0.33943   0.00000  Uiso   1.00
H16    H     0.55943   0.20705   0.37805   0.00000  Uiso   1.00
O17    O     0.24100   2.13753  -0.56326   0.00000  Uiso   1.00
O18    O     0.27954   2.06880  -0.69399   0.00000  Uiso   1.00
C19    C     0.27742   2.06710  -0.56462   0.00000  Uiso   1.00
C20    C     0.26494   2.02468  -0.63020   0.00000  Uiso   1.00
C21    C     0.26769   2.17330  -0.50283   0.00000  Uiso   1.00
C22    C     0.31954   2.03717  -0.74943   0.00000  Uiso   1.00
H23    H     0.34055   2.07150  -0.56055   0.00000  Uiso   1.00
H24    H     0.26643   2.03909  -0.51178   0.00000  Uiso   1.00
H25    H     0.20419   2.01386  -0.63447   0.00000  Uiso   1.00
H26    H     0.29262   1.97089  -0.63336   0.00000  Uiso   1.00
H27    H     0.32586   2.18803  -0.51170   0.00000  Uiso   1.00
H28    H     0.26732   2.14101  -0.45001   0.00000  Uiso   1.00
H29    H     0.23960   2.22456  -0.49676   0.00000  Uiso   1.00
H30    H     0.32237   1.97994  -0.74207   0.00000  Uiso   1.00
H31    H     0.37258   2.06248  -0.75713   0.00000  Uiso   1.00
H32    H     0.29185   2.05152  -0.79679   0.00000  Uiso   1.00
O33    O     0.17940   2.85589   1.62838   0.00000  Uiso   1.00
O34    O     0.13162   3.00208   1.64925   0.00000  Uiso   1.00
C35    C     0.11314   2.88829   1.60458   0.00000  Uiso   1.00
C36    C     0.12289   2.96397   1.58448   0.00000  Uiso   1.00
C37    C     0.16902   2.78072   1.63718   0.00000  Uiso   1.00
C38    C     0.14767   3.07358   1.63229   0.00000  Uiso   1.00
H39    H     0.09238   2.85586   1.55779   0.00000  Uiso   1.00
H40    H     0.07022   2.88684   1.64496   0.00000  Uiso   1.00
H41    H     0.07851   2.98883   1.55365   0.00000  Uiso   1.00
H42    H     0.17304   2.96719   1.55373   0.00000  Uiso   1.00
H43    H     0.14871   2.75797   1.58405   0.00000  Uiso   1.00
H44    H     0.12682   2.76582   1.67747   0.00000  Uiso   1.00
H45    H     0.21919   2.75457   1.65312   0.00000  Uiso   1.00
H46    H     0.14650   3.10556   1.68026   0.00000  Uiso   1.00
H47    H     0.10942   3.09781   1.59859   0.00000  Uiso   1.00
H48    H     0.20187   3.07894   1.60773   0.00000  Uiso   1.00
O49    O     0.34286   1.62689   1.82042   0.00000  Uiso   1.00
O50    O     0.18617   1.64289   1.76485   0.00000  Uiso   1.00
C51    C     0.27502   1.60403   1.84748   0.00000  Uiso   1.00
C52    C     0.22313   1.58281   1.78923   0.00000  Uiso   1.00
C53    C     0.38834   1.63414   1.88308   0.00000  Uiso   1.00
C54    C     0.10822   1.63161   1.76992   0.00000  Uiso   1.00
H55    H     0.28415   1.55767   1.88561   0.00000  Uiso   1.00
H56    H     0.25416   1.65286   1.87773   0.00000  Uiso   1.00
H57    H     0.18638   1.54587   1.81551   0.00000  Uiso   1.00
H58    H     0.24838   1.55161   1.74701   0.00000  Uiso   1.00
H59    H     0.39759   1.57693   1.91053   0.00000  Uiso   1.00
H60    H     0.37183   1.67447   1.92525   0.00000  Uiso   1.00
H61    H     0.44220   1.65165   1.86508   0.00000  Uiso   1.00
H62    H     0.07885   1.67216   1.74072   0.00000  Uiso   1.00
H63    H     0.09469   1.63358   1.82666   0.00000  Uiso   1.00
H64    H     0.09488   1.57851   1.75085   0.00000  Uiso   1.00
O65    O     0.19173   2.00635   2.81801   0.00000  Uiso   1.00
O66    O     0.07475   1.89828   2.78794   0.00000  Uiso   1.00
C67    C     0.11911   2.00254   2.84444   0.00000  Uiso   1.00
C68    C     0.08723   1.92986   2.85520   0.00000  Uiso   1.00
C69    C     0.21291   2.08069   2.82366   0.00000  Uiso   1.00
C70    C     0.02824   1.83598   2.79044   0.00000  Uiso   1.00
H71    H     0.11715   2.02431   2.90111   0.00000  Uiso   1.00
H72    H     0.07858   2.03127   2.80904   0.00000  Uiso   1.00
H73    H     0.03520   1.94098   2.88310   0.00000  Uiso   1.00
H74    H     0.12700   1.89622   2.88403   0.00000  Uiso   1.00
H75    H     0.27365   2.07986   2.81680   0.00000  Uiso   1.00
H76    H     0.20334   2.10131   2.87621   0.00000  Uiso   1.00
H77    H     0.18327   2.11471   2.78408   0.00000  Uiso   1.00
H78    H    -0.02531   1.85051   2.81544   0.00000  Uiso   1.00
H79    H     0.05561   1.79060   2.81443   0.00000  Uiso   1.00
H80    H     0.02211   1.82081   2.73425   0.00000  Uiso   1.00
O81    O     1.24549   0.36542   3.01045   0.00000  Uiso   1.00
O82    O     1.09017   0.28848   2.99226   0.00000  Uiso   1.00
C83    C     1.20130   0.35455   2.95221   0.00000  Uiso   1.00
C84    C     1.16175   0.28210   2.96029   0.00000  Uiso   1.00
C85    C     1.30481   0.41357   3.01217   0.00000  Uiso   1.00
C86    C     1.04098   0.22543   2.98097   0.00000  Uiso   1.00
H87    H     1.16289   0.39751   2.95099   0.00000  Uiso   1.00
H88    H     1.22964   0.35763   2.90141   0.00000  Uiso   1.00
H89    H     1.18758   0.24576   2.99845   0.00000  Uiso   1.00
H90    H     1.15294   0.25852   2.90791   0.00000  Uiso   1.00
H91    H     1.35205   0.39732   2.97625   0.00000  Uiso   1.00
H92    H     1.31866   0.40979   3.07128   0.00000  Uiso   1.00
H93    H     1.29584   0.47033   3.00534   0.00000  Uiso   1.00
H94    H     1.01693   0.21941   2.92574   0.00000  Uiso   1.00
H95    H     0.99225   0.23876   3.01625   0.00000  Uiso   1.00
H96    H     1.07391   0.17671   2.99554   0.00000  Uiso   1.00
O97    O     3.02686  -0.46794  -0.11406   0.00000  Uiso   1.00
O98    O     2.93521  -0.39866  -0.01337   0.00000  Uiso   1.00
C99    C     3.04207  -0.46399  -0.04093   0.00000  Uiso   1.00
C100   C     3.01306  -0.39728  -0.01103   0.00000  Uiso   1.00
C101   C     3.05164  -0.53042  -0.14255   0.00000  Uiso   1.00
C102   C     2.90024  -0.34408   0.02791   0.00000  Uiso   1.00
H103   H     3.02122  -0.50840  -0.00759   0.00000  Uiso   1.00
H104   H     3.10230  -0.46498  -0.02629   0.00000  Uiso   1.00
H105   H     3.03267  -0.35221  -0.04167   0.00000  Uiso   1.00
H106   H     3.02690  -0.38327   0.04600   0.00000  Uiso   1.00
H107   H     3.02999  -0.53843  -0.19626   0.00000  Uiso   1.00
H108   H     3.04089  -0.57835  -0.10571   0.00000  Uiso   1.00
H109   H     3.11141  -0.52680  -0.14042   0.00000  Uiso   1.00
H110   H     2.91714  -0.28925   0.01597   0.00000  Uiso   1.00
H111   H     2.89657  -0.36525   0.08499   0.00000  Uiso   1.00
H112   H     2.84541  -0.34244   0.00472   0.00000  Uiso   1.00
O113   O     0.32787  -0.04257   1.70036   0.00000  Uiso   1.00
O114   O     0.25293  -0.13104   1.79323   0.00000  Uiso   1.00
C115   C     0.35678  -0.05510   1.77207   0.00000  Uiso   1.00
C116   C     0.32778  -0.12288   1.79713   0.00000  Uiso   1.00
C117   C     0.35443   0.01662   1.65874   0.00000  Uiso   1.00
C118   C     0.23436  -0.19757   1.82684   0.00000  Uiso   1.00
H119   H     0.41592  -0.06179   1.77069   0.00000  Uiso   1.00
H120   H     0.34578  -0.00706   1.80876   0.00000  Uiso   1.00
H121   H     0.34351  -0.13069   1.85434   0.00000  Uiso   1.00
H122   H     0.35036  -0.16939   1.76397   0.00000  Uiso   1.00
H123   H     0.41061   0.01409   1.64507   0.00000  Uiso   1.00
H124   H     0.33426   0.06896   1.68645   0.00000  Uiso   1.00
H125   H     0.32631   0.01130   1.60680   0.00000  Uiso   1.00
H126   H     0.17495  -0.20793   1.81956   0.00000  Uiso   1.00
H127   H     0.25218  -0.20412   1.88138   0.00000  Uiso   1.00
H128   H     0.25757  -0.24568   1.80000   0.00000  Uiso   1.00
O129   O     2.03919   1.45012   0.47234   0.00000  Uiso   1.00
O130   O     2.10223   1.44533   0.60524   0.00000  Uiso   1.00
C131   C     2.01661   1.39075   0.51867   0.00000  Uiso   1.00
C132   C     2.03309   1.41368   0.59930   0.00000  Uiso   1.00
C133   C     2.01587   1.44739   0.39772   0.00000  Uiso   1.00
C134   C     2.14616   1.42950   0.66578   0.00000  Uiso   1.00
H135   H     1.95819   1.37908   0.51597   0.00000  Uiso   1.00
H136   H     2.04803   1.33769   0.51309   0.00000  Uiso   1.00
H137   H     2.03309   1.36363   0.63238   0.00000  Uiso   1.00
H138   H     1.99936   1.45661   0.61707   0.00000  Uiso   1.00
H139   H     2.06436   1.43938   0.36776   0.00000  Uiso   1.00
H140   H     1.99148   1.50089   0.38209   0.00000  Uiso   1.00
H141   H     1.97672   1.40700   0.38638   0.00000  Uiso   1.00
H142   H     2.19725   1.45091   0.64904   0.00000  Uiso   1.00
H143   H     2.15107   1.36927   0.67154   0.00000  Uiso   1.00
H144   H     2.12499   1.44968   0.71620   0.00000  Uiso   1.00
O145   O     0.04603   2.90750   1.02233   0.00000  Uiso   1.00
O146   O     0.15194   2.78929   1.01692   0.00000  Uiso   1.00
C147   C     0.05138   2.86883   1.08628   0.00000  Uiso   1.00
C148   C     0.09075   2.79642   1.06819   0.00000  Uiso   1.00
C149   C     0.00616   2.97342   1.03894   0.00000  Uiso   1.00
C150   C     0.20818   2.83465   1.03916   0.00000  Uiso   1.00
H151   H     0.07928   2.90185   1.12610   0.00000  Uiso   1.00
H152   H    -0.00149   2.85398   1.11095   0.00000  Uiso   1.00
H153   H     0.04631   2.76806   1.04635   0.00000  Uiso   1.00
H154   H     0.10104   2.76994   1.11901   0.00000  Uiso   1.00
H155   H    -0.04347   2.96202   1.07033   0.00000  Uiso   1.00
H156   H     0.00631   3.00015   0.98719   0.00000  Uiso   1.00
H157   H     0.04133   3.00496   1.07625   0.00000  Uiso   1.00
H158   H     0.23015   2.83206   1.09491   0.00000  Uiso   1.00
H159   H     0.19667   2.89136   1.02438   0.00000  Uiso   1.00
H160   H     0.25411   2.81981   1.00291   0.00000  Uiso   1.00
O161   O     0.88785   0.00887  -1.68500   0.00000  Uiso   1.00
O162   O     1.03989   0.08957  -1.76221   0.00000  Uiso   1.00
C163   C     0.95844   0.03288  -1.67431   0.00000  Uiso   1.00
C164   C     0.97643   0.05018  -1.74778   0.00000  Uiso   1.00
C165   C     0.84395  -0.01530  -1.62597   0.00000  Uiso   1.00
C166   C     1.10310   0.05105  -1.75673   0.00000  Uiso   1.00
H167   H     0.96487   0.07587  -1.63628   0.00000  Uiso   1.00
H168   H     1.00306  -0.00508  -1.65889   0.00000  Uiso   1.00
H169   H     0.93086   0.08237  -1.77156   0.00000  Uiso   1.00
H170   H     0.97883  -0.00134  -1.77449   0.00000  Uiso   1.00
H171   H     0.81203   0.02999  -1.59951   0.00000  Uiso   1.00
H172   H     0.87828  -0.03359  -1.58079   0.00000  Uiso   1.00
H173   H     0.81304  -0.05966  -1.65070   0.00000  Uiso   1.00
H174   H     1.10862   0.00143  -1.79273   0.00000  Uiso   1.00
H175   H     1.11048   0.03341  -1.70132   0.00000  Uiso   1.00
H176   H     1.14809   0.08961  -1.76776   0.00000  Uiso   1.00
O177   O     0.51089  -0.80679   0.51417   0.00000  Uiso   1.00
O178   O     0.59319  -0.68189   0.53601   0.00000  Uiso   1.00
C179   C     0.48470  -0.75471   0.56314   0.00000  Uiso   1.00
C180   C     0.51746  -0.68313   0.54199   0.00000  Uiso   1.00
C181   C     0.48419  -0.87582   0.51407   0.00000  Uiso   1.00
C182   C     0.61951  -0.60960   0.52379   0.00000  Uiso   1.00
H183   H     0.42536  -0.74940   0.55953   0.00000  Uiso   1.00
H184   H     0.49757  -0.77053   0.61722   0.00000  Uiso   1.00
H185   H     0.49397  -0.64025   0.57625   0.00000  Uiso   1.00
H186   H     0.49373  -0.67067   0.48703   0.00000  Uiso   1.00
H187   H     0.42623  -0.87432   0.51686   0.00000  Uiso   1.00
H188   H     0.50552  -0.90392   0.56110   0.00000  Uiso   1.00
H189   H     0.50461  -0.90283   0.46373   0.00000  Uiso   1.00
H190   H     0.61491  -0.57657   0.57433   0.00000  Uiso   1.00
H191   H     0.59586  -0.58104   0.47598   0.00000  Uiso   1.00
H192   H     0.67623  -0.61451   0.50942   0.00000  Uiso   1.00
O193   O    -2.60953  -0.07198   3.99283   0.00000  Uiso   1.00
O194   O    -2.72394   0.00873   4.06212   0.00000  Uiso   1.00
C195   C    -2.63554  -0.00031   3.97629   0.00000  Uiso   1.00
C196   C    -2.71340   0.01514   3.98742   0.00000  Uiso   1.00
C197   C    -2.58811  -0.07280   4.06774   0.00000  Uiso   1.00
C198   C    -2.79543   0.02492   4.08551   0.00000  Uiso   1.00
H199   H    -2.59759   0.03564   4.00448   0.00000  Uiso   1.00
H200   H    -2.63174   0.01013   3.91752   0.00000  Uiso   1.00
H201   H    -2.74750  -0.02240   3.95645   0.00000  Uiso   1.00
H202   H    -2.72872   0.07059   3.97073   0.00000  Uiso   1.00
H203   H    -2.63368  -0.06862   4.10322   0.00000  Uiso   1.00
H204   H    -2.55118  -0.02926   4.08365   0.00000  Uiso   1.00
H205   H    -2.55943  -0.12457   4.08245   0.00000  Uiso   1.00
H206   H    -2.80589   0.08489   4.08948   0.00000  Uiso   1.00
H207   H    -2.79832   0.00407   4.14365   0.00000  Uiso   1.00
H208   H    -2.83592   0.00052   4.04840   0.00000  Uiso   1.00
O209   O    -0.30333  -1.43110   2.63109   0.00000  Uiso   1.00
O210   O    -0.33931  -1.34570   2.52166   0.00000  Uiso   1.00
C211   C    -0.37695  -1.40944   2.62975   0.00000  Uiso   1.00
C212   C    -0.37653  -1.33858   2.58938   0.00000  Uiso   1.00
C213   C    -0.28935  -1.48707   2.67928   0.00000  Uiso   1.00
C214   C    -0.35734  -1.28986   2.47354   0.00000  Uiso   1.00
H215   H    -0.41123  -1.44734   2.60043   0.00000  Uiso   1.00
H216   H    -0.40471  -1.40260   2.68278   0.00000  Uiso   1.00
H217   H    -0.34493  -1.29541   2.62212   0.00000  Uiso   1.00
H218   H    -0.43157  -1.31607   2.57858   0.00000  Uiso   1.00
H219   H    -0.31838  -1.53731   2.66485   0.00000  Uiso   1.00
H220   H    -0.31282  -1.47918   2.73510   0.00000  Uiso   1.00
H221   H    -0.22925  -1.50133   2.68739   0.00000  Uiso   1.00
H222   H    -0.32772  -1.23890   2.48888   0.00000  Uiso   1.00
H223   H    -0.41246  -1.28422   2.46292   0.00000  Uiso   1.00
H224   H    -0.33263  -1.30715   2.42245   0.00000  Uiso   1.00
O225   O    -1.19958   0.89217   0.98401   0.00000  Uiso   1.00
O226   O    -1.35632   0.92168   1.01210   0.00000  Uiso   1.00
C227   C    -1.26304   0.86663   0.94788   0.00000  Uiso   1.00
C228   C    -1.32658   0.85542   0.99590   0.00000  Uiso   1.00
C229   C    -1.14918   0.90747   0.92742   0.00000  Uiso   1.00
C230   C    -1.42988   0.91276   1.02594   0.00000  Uiso   1.00
H231   H    -1.28218   0.90511   0.90575   0.00000  Uiso   1.00
H232   H    -1.25097   0.81137   0.92170   0.00000  Uiso   1.00
H233   H    -1.30821   0.83054   1.04723   0.00000  Uiso   1.00
H234   H    -1.36111   0.81037   0.97470   0.00000  Uiso   1.00
H235   H    -1.14392   0.85837   0.89387   0.00000  Uiso   1.00
H236   H    -1.09376   0.91747   0.95071   0.00000  Uiso   1.00
H237   H    -1.16481   0.95302   0.89224   0.00000  Uiso   1.00
H238   H    -1.43890   0.85648   1.03787   0.00000  Uiso   1.00
H239   H    -1.46774   0.93215   0.98740   0.00000  Uiso   1.00
H240   H    -1.44129   0.94460   1.07340   0.00000  Uiso   1.00
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O481   O    -0.55585   0.21270  -2.97545   0.00000  Uiso   1.00
O482   O    -0.43618   0.30771  -2.99540   0.00000  Uiso   1.00
C483   C    -0.56673   0.28427  -2.99739   0.00000  Uiso   1.00
C484   C    -0.49893   0.30245  -3.04057   0.00000  Uiso   1.00
C485   C    -0.61778   0.17504  -2.95443   0.00000  Uiso   1.00
C486   C    -0.40711   0.37702  -2.99667   0.00000  Uiso   1.00
H487   H    -0.61178   0.28968  -3.03667   0.00000  Uiso   1.00
H488   H    -0.57920   0.32020  -2.95458   0.00000  Uiso   1.00
H489   H    -0.50152   0.35177  -3.07697   0.00000  Uiso   1.00
H490   H    -0.48969   0.25789  -3.07858   0.00000  Uiso   1.00
H491   H    -0.64920   0.20231  -2.90991   0.00000  Uiso   1.00
H492   H    -0.59684   0.12738  -2.92623   0.00000  Uiso   1.00
H493   H    -0.65185   0.15901  -3.00288   0.00000  Uiso   1.00
H494   H    -0.38820   0.38193  -3.05332   0.00000  Uiso   1.00
H495   H    -0.35891   0.38972  -2.95940   0.00000  Uiso   1.00
H496   H    -0.44839   0.41724  -2.99384   0.00000  Uiso   1.00
O497   O     1.77177   2.50985   0.38835   0.00000  Uiso   1.00
O498   O     1.87884   2.52099   0.49388   0.00000  Uiso   1.00
C499   C     1.76158   2.55832   0.44425   0.00000  Uiso   1.00
C500   C     1.83419   2.57829   0.47195   0.00000  Uiso   1.00
C501   C     1.73289   2.44536   0.39227   0.00000  Uiso   1.00
C502   C     1.85069   2.48585   0.55495   0.00000  Uiso   1.00
H503   H     1.73225   2.60551   0.42629   0.00000  Uiso   1.00
H504   H     1.72698   2.53570   0.48544   0.00000  Uiso   1.00
H505   H     1.83636   2.61601   0.51686   0.00000  Uiso   1.00
H506   H     1.86599   2.60420   0.42704   0.00000  Uiso   1.00
H507   H     1.76247   2.40891   0.43151   0.00000  Uiso   1.00
H508   H     1.73776   2.42450   0.33694   0.00000  Uiso   1.00
H509   H     1.67674   2.45184   0.40527   0.00000  Uiso   1.00
H510   H     1.85534   2.52252   0.60112   0.00000  Uiso   1.00
H511   H     1.88761   2.44026   0.56663   0.00000  Uiso   1.00
H512   H     1.79755   2.46466   0.55024   0.00000  Uiso   1.00
O513   O     1.22321   2.52311   2.54729   0.00000  Uiso   1.00
O514   O     1.20821   2.42016   2.44134   0.00000  Uiso   1.00
C515   C     1.28784   2.49392   2.51337   0.00000  Uiso   1.00
C516   C     1.26552   2.42074   2.48972   0.00000  Uiso   1.00
C517   C     1.25108   2.58000   2.58896   0.00000  Uiso   1.00
C518   C     1.19724   2.35000   2.40926   0.00000  Uiso   1.00
H519   H     1.29735   2.52776   2.46896   0.00000  Uiso   1.00
H520   H     1.33467   2.49162   2.55007   0.00000  Uiso   1.00
H521   H     1.25460   2.38672   2.53627   0.00000  Uiso   1.00
H522   H     1.31151   2.39455   2.46615   0.00000  Uiso   1.00
H523   H     1.20175   2.60398   2.61377   0.00000  Uiso   1.00
H524   H     1.28639   2.62080   2.55282   0.00000  Uiso   1.00
H525   H     1.28345   2.56937   2.63926   0.00000  Uiso   1.00
H526   H     1.20220   2.30733   2.45059   0.00000  Uiso   1.00
H527   H     1.23857   2.33871   2.36859   0.00000  Uiso   1.00
H528   H     1.14039   2.34534   2.38636   0.00000  Uiso   1.00
O529   O    -4.36062   1.06695  -0.04267   0.00000  Uiso   1.00
O530   O    -4.36798   1.10043   0.09586   0.00000  Uiso   1.00
C531   C    -4.40541   1.12853  -0.02658   0.00000  Uiso   1.00
C532   C    -4.38949   1.15852   0.04781   0.00000  Uiso   1.00
C533   C    -4.36412   1.04290  -0.11228   0.00000  Uiso   1.00
C534   C    -4.36337   1.13571   0.16386   0.00000  Uiso   1.00
H535   H    -4.40089   1.16858  -0.06583   0.00000  Uiso   1.00
H536   H    -4.45882   1.10992  -0.03349   0.00000  Uiso   1.00
H537   H    -4.43499   1.18661   0.06876   0.00000  Uiso   1.00
H538   H    -4.34615   1.19626   0.05083   0.00000  Uiso   1.00
H539   H    -4.32295   1.00235  -0.11753   0.00000  Uiso   1.00
H540   H    -4.35155   1.08123  -0.15378   0.00000  Uiso   1.00
H541   H    -4.41356   1.01067  -0.12535   0.00000  Uiso   1.00
H542   H    -4.31952   1.17438   0.16601   0.00000  Uiso   1.00
H543   H    -4.35294   1.09528   0.20928   0.00000  Uiso   1.00
H544   H    -4.41064   1.16804   0.17532   0.00000  Uiso   1.00
O545   O     1.29971   1.18918  -0.27561   0.00000  Uiso   1.00
O546   O     1.41585   1.10952  -0.21770   0.00000  Uiso   1.00
C547   C     1.35457   1.22581  -0.23321   0.00000  Uiso   1.00
C548   C     1.39308   1.17337  -0.18510   0.00000  Uiso   1.00
C549   C     1.25709   1.24225  -0.31307   0.00000  Uiso   1.00
C550   C     1.47833   1.11093  -0.25884   0.00000  Uiso   1.00
H551   H     1.39575   1.24850  -0.26964   0.00000  Uiso   1.00
H552   H     1.34027   1.26790  -0.19497   0.00000  Uiso   1.00
H553   H     1.35214   1.15105  -0.14607   0.00000  Uiso   1.00
H554   H     1.43624   1.19961  -0.15410   0.00000  Uiso   1.00
H555   H     1.23374   1.28307  -0.27526   0.00000  Uiso   1.00
H556   H     1.21183   1.21744  -0.34091   0.00000  Uiso   1.00
H557   H     1.28961   1.27025  -0.35258   0.00000  Uiso   1.00
H558   H     1.49050   1.05725  -0.27972   0.00000  Uiso   1.00
H559   H     1.53002   1.12930  -0.22856   0.00000  Uiso   1.00
H560   H     1.47536   1.14649  -0.30713   0.00000  Uiso   1.00
O561   O     2.36462   0.55742  -0.64258   0.00000  Uiso   1.00
O562   O     2.47907   0.46704  -0.57276   0.00000  Uiso   1.00
C563   C     2.40426   0.50451  -0.67810   0.00000  Uiso   1.00
C564   C     2.47911   0.49001  -0.64400   0.00000  Uiso   1.00
C565   C     2.37109   0.62704  -0.66831   0.00000  Uiso   1.00
C566   C     2.48233   0.52806  -0.52481   0.00000  Uiso   1.00
H567   H     2.37265   0.45119  -0.67427   0.00000  Uiso   1.00
H568   H     2.41575   0.51308  -0.73532   0.00000  Uiso   1.00
H569   H     2.51803   0.53288  -0.65024   0.00000  Uiso   1.00
H570   H     2.50045   0.44155  -0.67604   0.00000  Uiso   1.00
H571   H     2.35696   0.63215  -0.72519   0.00000  Uiso   1.00
H572   H     2.42609   0.64966  -0.66234   0.00000  Uiso   1.00
H573   H     2.33564   0.66218  -0.63479   0.00000  Uiso   1.00
H574   H     2.43571   0.57046  -0.52886   0.00000  Uiso   1.00
H575   H     2.53261   0.56103  -0.53505   0.00000  Uiso   1.00
H576   H     2.48973   0.50520  -0.47167   0.00000  Uiso   1.00
N577   N     2.14219  -1.20151   0.34464   0.00000  Uiso   1.00
S578   S     2.20612  -1.20184   0.28165   0.00000  Uiso   1.00
S579   S     2.07377  -1.14765   0.35206   0.00000  Uiso   1.00
O580   O     2.27590  -1.19262   0.31711   0.00000  Uiso   1.00
O581   O     2.09440  -1.07752   0.37752   0.00000  Uiso   1.00
O582   O     2.19350  -1.26142   0.23184   0.00000  Uiso   1.00
O583   O     2.01653  -1.18629   0.38958   0.00000  Uiso   1.00
F584   F     2.18971  -1.12578   0.24378   0.00000  Uiso   1.00
F585   F     2.05135  -1.13648   0.26902   0.00000  Uiso   1.00
Li586  Li   -0.81207  -0.07758  -0.27218   0.00000  Uiso   1.00
N587   N     0.46066   0.37082  -3.20820   0.00000  Uiso   1.00
S588   S     0.54125   0.38450  -3.23956   0.00000  Uiso   1.00
S589   S     0.39201   0.42673  -3.22149   0.00000  Uiso   1.00
O590   O     0.58612   0.31912  -3.22415   0.00000  Uiso   1.00
O591   O     0.34797   0.41621  -3.15665   0.00000  Uiso   1.00
O592   O     0.53634   0.41735  -3.31071   0.00000  Uiso   1.00
O593   O     0.35526   0.41854  -3.29050   0.00000  Uiso   1.00
F594   F     0.55303   0.44561  -3.18072   0.00000  Uiso   1.00
F595   F     0.43024   0.50440  -3.21886   0.00000  Uiso   1.00
Li596  Li    2.12892   0.49949  -1.49326   0.00000  Uiso   1.00
N597   N     1.50401  -0.04937   1.57476   0.00000  Uiso   1.00
S598   S     1.54907  -0.09669   1.63297   0.00000  Uiso   1.00
S599   S     1.48101  -0.06777   1.49306   0.00000  Uiso   1.00
O600   O     1.61794  -0.11446   1.59930   0.00000  Uiso   1.00
O601   O     1.53478  -0.03357   1.44532   0.00000  Uiso   1.00
O602   O     1.55097  -0.05892   1.70129   0.00000  Uiso   1.00
O603   O     1.40718  -0.04621   1.48287   0.00000  Uiso   1.00
F604   F     1.49523  -0.16308   1.63253   0.00000  Uiso   1.00
F605   F     1.49245  -0.15639   1.49578   0.00000  Uiso   1.00
Li606  Li    0.69295   1.01910   2.02931   0.00000  Uiso   1.00
N607   N     1.97271   1.18930   1.75928   0.00000  Uiso   1.00
S608   S     2.04603   1.23913   1.76298   0.00000  Uiso   1.00
S609   S     1.88947   1.22061   1.75020   0.00000  Uiso   1.00
O610   O     2.09757   1.20896   1.81310   0.00000  Uiso   1.00
O611   O     1.84482   1.15944   1.75078   0.00000  Uiso   1.00
O612   O     2.06584   1.25806   1.68944   0.00000  Uiso   1.00
O613   O     1.88461   1.27345   1.69243   0.00000  Uiso   1.00
F614   F     2.01128   1.30293   1.80012   0.00000  Uiso   1.00
F615   F     1.88786   1.25489   1.82809   0.00000  Uiso   1.00
Li616  Li    0.61686   0.22219  -0.49093   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1     C3      1.430   .     S
O1     C5      1.479   .     S
O2     C4      1.426   .     S
O2     C6      1.398   .     S
C3     C4      1.481   .     S
C3     H7      1.150   .     S
C3     H8      1.115   .     S
C4     H9      1.081   .     S
C4     H10     1.134   .     S
C5     H11     1.093   .     S
C5     H12     1.095   .     S
C5     H13     1.150   .     S
C6     H14     1.123   .     S
C6     H15     1.098   .     S
C6     H16     1.100   .     S
O17    C19     1.471   .     S
O17    C21     1.393   .     S
O18    C20     1.464   .     S
O18    C22     1.397   .     S
C19    C20     1.467   .     S
C19    H23     1.176   .     S
C19    H24     1.128   .     S
C20    H25     1.147   .     S
C20    H26     1.123   .     S
C21    H27     1.125   .     S
C21    H28     1.148   .     S
C21    H29     1.090   .     S
C22    H30     1.071   .     S
C22    H31     1.099   .     S
C22    H32     1.052   .     S
O33    C35     1.437   .     S
O33    C37     1.417   .     S
O34    C36     1.403   .     S
O34    C38     1.395   .     S
C35    C36     1.463   .     S
C35    H39     1.124   .     S
C35    H40     1.093   .     S
C36    H41     1.103   .     S
C36    H42     1.093   .     S
C37    H43     1.136   .     S
C37    H44     1.117   .     S
C37    H45     1.090   .     S
C38    H46     1.069   .     S
C38    H47     1.047   .     S
C38    H48     1.108   .     S
O49    C51     1.419   .     S
O49    C53     1.442   .     S
O50    C52     1.384   .     S
O50    C54     1.464   .     S
C51    C52     1.499   .     S
C51    H55     1.126   .     S
C51    H56     1.133   .     S
C52    H57     1.083   .     S
C52    H58     1.080   .     S
C53    H59     1.189   .     S
C53    H60     1.125   .     S
C53    H61     1.102   .     S
C54    H62     1.075   .     S
C54    H63     1.082   .     S
C54    H64     1.075   .     S
O65    C67     1.435   .     S
O65    C69     1.437   .     S
O66    C68     1.397   .     S
O66    C70     1.443   .     S
C67    C68     1.485   .     S
C67    H71     1.127   .     S
C67    H72     1.131   .     S
C68    H73     1.114   .     S
C68    H74     1.104   .     S
C69    H75     1.134   .     S
C69    H76     1.062   .     S
C69    H77     1.113   .     S
C70    H78     1.129   .     S
C70    H79     1.079   .     S
C70    H80     1.085   .     S
O81    C83     1.371   .     S
O81    C85     1.417   .     S
O82    C84     1.459   .     S
O82    C86     1.498   .     S
C83    C84     1.538   .     S
C83    H87     1.069   .     S
C83    H88     1.080   .     S
C84    H89     1.088   .     S
C84    H90     1.078   .     S
C85    H91     1.141   .     S
C85    H92     1.128   .     S
C85    H93     1.073   .     S
C86    H94     1.123   .     S
C86    H95     1.143   .     S
C86    H96     1.124   .     S
O97    C99     1.387   .     S
O97    C101    1.354   .     S
O98    C100    1.445   .     S
O98    C102    1.425   .     S
C99    C100    1.459   .     S
C99    H103    1.100   .     S
C99    H104    1.150   .     S
C100   H105    1.074   .     S
C100   H106    1.119   .     S
C101   H107    1.084   .     S
C101   H108    1.139   .     S
C101   H109    1.111   .     S
C102   H110    1.087   .     S
C102   H111    1.131   .     S
C102   H112    1.105   .     S
O113   C115    1.453   .     S
O113   C117    1.430   .     S
O114   C116    1.398   .     S
O114   C118    1.425   .     S
C115   C116    1.444   .     S
C115   H119    1.104   .     S
C115   H120    1.140   .     S
C116   H121    1.110   .     S
C116   H122    1.139   .     S
C117   H123    1.073   .     S
C117   H124    1.160   .     S
C117   H125    1.100   .     S
C118   H126    1.126   .     S
C118   H127    1.071   .     S
C118   H128    1.109   .     S
O129   C131    1.458   .     S
O129   C133    1.451   .     S
O130   C132    1.415   .     S
O130   C134    1.418   .     S
C131   C132    1.584   .     S
C131   H135    1.106   .     S
C131   H136    1.148   .     S
C132   H137    1.113   .     S
C132   H138    1.065   .     S
C133   H139    1.067   .     S
C133   H140    1.128   .     S
C133   H141    1.064   .     S
C134   H142    1.073   .     S
C134   H143    1.126   .     S
C134   H144    1.081   .     S
O145   C147    1.390   .     S
O145   C149    1.462   .     S
O146   C148    1.486   .     S
O146   C150    1.402   .     S
C147   C148    1.565   .     S
C147   H151    1.090   .     S
C147   H152    1.116   .     S
C148   H153    1.058   .     S
C148   H154    1.080   .     S
C149   H155    1.109   .     S
C149   H156    1.080   .     S
C149   H157    1.117   .     S
C150   H158    1.112   .     S
C150   H159    1.108   .     S
C150   H160    1.119   .     S
O161   C163    1.397   .     S
O161   C165    1.436   .     S
O162   C164    1.411   .     S
O162   C166    1.377   .     S
C163   C164    1.439   .     S
C163   H167    1.071   .     S
C163   H168    1.124   .     S
C164   H169    1.125   .     S
C164   H170    1.077   .     S
C165   H171    1.139   .     S
C165   H172    1.106   .     S
C165   H173    1.103   .     S
C166   H174    1.142   .     S
C166   H175    1.087   .     S
C166   H176    1.118   .     S
O177   C179    1.412   .     S
O177   C181    1.373   .     S
O178   C180    1.409   .     S
O178   C182    1.445   .     S
C179   C180    1.512   .     S
C179   H183    1.107   .     S
C179   H184    1.072   .     S
C180   H185    1.107   .     S
C180   H186    1.134   .     S
C181   H187    1.077   .     S
C181   H188    1.090   .     S
C181   H189    1.125   .     S
C182   H190    1.123   .     S
C182   H191    1.122   .     S
C182   H192    1.089   .     S
O193   C195    1.447   .     S
O193   C197    1.445   .     S
O194   C196    1.404   .     S
O194   C198    1.427   .     S
C195   C196    1.486   .     S
C195   H199    1.102   .     S
C195   H200    1.109   .     S
C196   H201    1.102   .     S
C196   H202    1.111   .     S
C197   H203    1.074   .     S
C197   H204    1.099   .     S
C197   H205    1.131   .     S
C198   H206    1.131   .     S
C198   H207    1.147   .     S
C198   H208    1.115   .     S
O209   C211    1.423   .     S
O209   C213    1.394   .     S
O210   C212    1.439   .     S
O210   C214    1.407   .     S
C211   C212    1.512   .     S
C211   H215    1.093   .     S
C211   H216    1.117   .     S
C212   H217    1.163   .     S
C212   H218    1.121   .     S
C213   H219    1.109   .     S
C213   H220    1.133   .     S
C213   H221    1.155   .     S
C214   H222    1.129   .     S
C214   H223    1.046   .     S
C214   H224    1.100   .     S
O225   C227    1.435   .     S
O225   C229    1.434   .     S
O226   C228    1.380   .     S
O226   C230    1.398   .     S
C227   C228    1.492   .     S
C227   H231    1.116   .     S
C227   H232    1.156   .     S
C228   H233    1.111   .     S
C228   H234    1.124   .     S
C229   H235    1.107   .     S
C229   H236    1.130   .     S
C229   H237    1.106   .     S
C230   H238    1.080   .     S
C230   H239    1.065   .     S
C230   H240    1.081   .     S
O241   C243    1.449   .     S
O241   C245    1.417   .     S
O242   C244    1.416   .     S
O242   C246    1.413   .     S
C243   C244    1.524   .     S
C243   H247    1.122   .     S
C243   H248    1.058   .     S
C244   H249    1.146   .     S
C244   H250    1.093   .     S
C245   H251    1.139   .     S
C245   H252    1.082   .     S
C245   H253    1.129   .     S
C246   H254    1.125   .     S
C246   H255    1.092   .     S
C246   H256    1.141   .     S
O257   C259    1.404   .     S
O257   C261    1.411   .     S
O258   C260    1.433   .     S
O258   C262    1.390   .     S
C259   C260    1.495   .     S
C259   H263    1.156   .     S
C259   H264    1.132   .     S
C260   H265    1.085   .     S
C260   H266    1.093   .     S
C261   H267    1.080   .     S
C261   H268    1.093   .     S
C261   H269    1.101   .     S
C262   H270    1.119   .     S
C262   H271    1.154   .     S
C262   H272    1.118   .     S
O273   C275    1.440   .     S
O273   C277    1.452   .     S
O274   C276    1.392   .     S
O274   C278    1.413   .     S
C275   C276    1.515   .     S
C275   H279    1.113   .     S
C275   H280    1.063   .     S
C276   H281    1.126   .     S
C276   H282    1.039   .     S
C277   H283    1.162   .     S
C277   H284    1.090   .     S
C277   H285    1.128   .     S
C278   H286    1.147   .     S
C278   H287    1.087   .     S
C278   H288    1.132   .     S
O289   C291    1.434   .     S
O289   C293    1.465   .     S
O290   C292    1.443   .     S
O290   C294    1.421   .     S
C291   C292    1.501   .     S
C291   H295    1.075   .     S
C291   H296    1.116   .     S
C292   H297    1.067   .     S
C292   H298    1.067   .     S
C293   H299    1.083   .     S
C293   H300    1.074   .     S
C293   H301    1.134   .     S
C294   H302    1.075   .     S
C294   H303    1.196   .     S
C294   H304    1.086   .     S
O305   C307    1.450   .     S
O305   C309    1.413   .     S
O306   C308    1.401   .     S
O306   C310    1.433   .     S
C307   C308    1.541   .     S
C307   H311    1.088   .     S
C307   H312    1.104   .     S
C308   H313    1.117   .     S
C308   H314    1.099   .     S
C309   H315    1.098   .     S
C309   H316    1.145   .     S
C309   H317    1.086   .     S
C310   H318    1.115   .     S
C310   H319    1.086   .     S
C310   H320    1.089   .     S
O321   C323    1.399   .     S
O321   C325    1.408   .     S
O322   C324    1.454   .     S
O322   C326    1.454   .     S
C323   C324    1.515   .     S
C323   H327    1.116   .     S
C323   H328    1.081   .     S
C324   H329    1.115   .     S
C324   H330    1.097   .     S
C325   H331    1.118   .     S
C325   H332    1.150   .     S
C325   H333    1.068   .     S
C326   H334    1.114   .     S
C326   H335    1.195   .     S
C326   H336    1.095   .     S
O337   C339    1.399   .     S
O337   C341    1.437   .     S
O338   C340    1.427   .     S
O338   C342    1.412   .     S
C339   C340    1.558   .     S
C339   H343    1.082   .     S
C339   H344    1.128   .     S
C340   H345    1.105   .     S
C340   H346    1.100   .     S
C341   H347    1.105   .     S
C341   H348    1.109   .     S
C341   H349    1.103   .     S
C342   H350    1.150   .     S
C342   H351    1.115   .     S
C342   H352    1.086   .     S
O353   C355    1.417   .     S
O353   C357    1.425   .     S
O354   C356    1.427   .     S
O354   C358    1.429   .     S
C355   C356    1.509   .     S
C355   H359    1.119   .     S
C355   H360    1.112   .     S
C356   H361    1.135   .     S
C356   H362    1.079   .     S
C357   H363    1.135   .     S
C357   H364    1.105   .     S
C357   H365    1.077   .     S
C358   H366    1.106   .     S
C358   H367    1.091   .     S
C358   H368    1.068   .     S
O369   C371    1.466   .     S
O369   C373    1.423   .     S
O370   C372    1.435   .     S
O370   C374    1.401   .     S
C371   C372    1.463   .     S
C371   H375    1.097   .     S
C371   H376    1.173   .     S
C372   H377    1.093   .     S
C372   H378    1.103   .     S
C373   H379    1.073   .     S
C373   H380    1.074   .     S
C373   H381    1.109   .     S
C374   H382    1.115   .     S
C374   H383    1.106   .     S
C374   H384    1.100   .     S
O385   C387    1.425   .     S
O385   C389    1.425   .     S
O386   C388    1.403   .     S
O386   C390    1.407   .     S
C387   C388    1.498   .     S
C387   H391    1.178   .     S
C387   H392    1.135   .     S
C388   H393    1.085   .     S
C388   H394    1.083   .     S
C389   H395    1.131   .     S
C389   H396    1.102   .     S
C389   H397    1.068   .     S
C390   H398    1.112   .     S
C390   H399    1.103   .     S
C390   H400    1.169   .     S
O401   C403    1.422   .     S
O401   C405    1.367   .     S
O402   C404    1.420   .     S
O402   C406    1.394   .     S
C403   C404    1.517   .     S
C403   H407    1.109   .     S
C403   H408    1.144   .     S
C404   H409    1.131   .     S
C404   H410    1.132   .     S
C405   H411    1.152   .     S
C405   H412    1.066   .     S
C405   H413    1.139   .     S
C406   H414    1.089   .     S
C406   H415    1.110   .     S
C406   H416    1.099   .     S
O417   C419    1.454   .     S
O417   C421    1.366   .     S
O418   C420    1.442   .     S
O418   C422    1.376   .     S
C419   C420    1.548   .     S
C419   H423    1.082   .     S
C419   H424    1.052   .     S
C420   H425    1.068   .     S
C420   H426    1.119   .     S
C421   H427    1.113   .     S
C421   H428    1.117   .     S
C421   H429    1.088   .     S
C422   H430    1.080   .     S
C422   H431    1.083   .     S
C422   H432    1.102   .     S
O433   C435    1.428   .     S
O433   C437    1.403   .     S
O434   C436    1.412   .     S
O434   C438    1.430   .     S
C435   C436    1.494   .     S
C435   H439    1.139   .     S
C435   H440    1.066   .     S
C436   H441    1.146   .     S
C436   H442    1.060   .     S
C437   H443    1.130   .     S
C437   H444    1.136   .     S
C437   H445    1.160   .     S
C438   H446    1.084   .     S
C438   H447    1.133   .     S
C438   H448    1.109   .     S
O449   C451    1.424   .     S
O449   C453    1.493   .     S
O450   C452    1.389   .     S
O450   C454    1.416   .     S
C451   C452    1.498   .     S
C451   H455    1.138   .     S
C451   H456    1.146   .     S
C452   H457    1.106   .     S
C452   H458    1.129   .     S
C453   H459    1.132   .     S
C453   H460    1.095   .     S
C453   H461    1.094   .     S
C454   H462    1.091   .     S
C454   H463    1.110   .     S
C454   H464    1.100   .     S
O465   C467    1.410   .     S
O465   C469    1.414   .     S
O466   C468    1.443   .     S
O466   C470    1.396   .     S
C467   C468    1.466   .     S
C467   H471    1.126   .     S
C467   H472    1.120   .     S
C468   H473    1.104   .     S
C468   H474    1.156   .     S
C469   H475    1.066   .     S
C469   H476    1.122   .     S
C469   H477    1.090   .     S
C470   H478    1.099   .     S
C470   H479    1.130   .     S
C470   H480    1.126   .     S
O481   C483    1.403   .     S
O481   C485    1.400   .     S
O482   C484    1.437   .     S
O482   C486    1.394   .     S
C483   C484    1.528   .     S
C483   H487    1.113   .     S
C483   H488    1.062   .     S
C484   H489    1.138   .     S
C484   H490    1.100   .     S
C485   H491    1.130   .     S
C485   H492    1.098   .     S
C485   H493    1.138   .     S
C486   H494    1.111   .     S
C486   H495    1.154   .     S
C486   H496    1.070   .     S
O497   C499    1.385   .     S
O497   C501    1.398   .     S
O498   C500    1.407   .     S
O498   C502    1.407   .     S
C499   C500    1.488   .     S
C499   H503    1.083   .     S
C499   H504    1.082   .     S
C500   H505    1.088   .     S
C500   H506    1.128   .     S
C501   H507    1.135   .     S
C501   H508    1.100   .     S
C501   H509    1.076   .     S
C502   H510    1.097   .     S
C502   H511    1.109   .     S
C502   H512    1.065   .     S
O513   C515    1.458   .     S
O513   C517    1.406   .     S
O514   C516    1.391   .     S
O514   C518    1.445   .     S
C515   C516    1.485   .     S
C515   H519    1.050   .     S
C515   H520    1.104   .     S
C516   H521    1.088   .     S
C516   H522    1.074   .     S
C517   H523    1.117   .     S
C517   H524    1.204   .     S
C517   H525    1.127   .     S
C518   H526    1.105   .     S
C518   H527    1.095   .     S
C518   H528    1.140   .     S
O529   C531    1.443   .     S
O529   C533    1.367   .     S
O530   C532    1.454   .     S
O530   C534    1.423   .     S
C531   C532    1.517   .     S
C531   H535    1.043   .     S
C531   H536    1.057   .     S
C532   H537    1.065   .     S
C532   H538    1.067   .     S
C533   H539    1.076   .     S
C533   H540    1.074   .     S
C533   H541    1.121   .     S
C534   H542    1.085   .     S
C534   H543    1.144   .     S
C534   H544    1.083   .     S
O545   C547    1.454   .     S
O545   C549    1.441   .     S
O546   C548    1.395   .     S
O546   C550    1.388   .     S
C547   C548    1.501   .     S
C547   H551    1.103   .     S
C547   H552    1.088   .     S
C548   H553    1.128   .     S
C548   H554    1.099   .     S
C549   H555    1.119   .     S
C549   H556    1.088   .     S
C549   H557    1.082   .     S
C550   H558    1.092   .     S
C550   H559    1.162   .     S
C550   H560    1.114   .     S
O561   C563    1.392   .     S
O561   C565    1.382   .     S
O562   C564    1.388   .     S
O562   C566    1.441   .     S
C563   C564    1.549   .     S
C563   H567    1.152   .     S
C563   H568    1.094   .     S
C564   H569    1.080   .     S
C564   H570    1.148   .     S
C565   H571    1.091   .     S
C565   H572    1.108   .     S
C565   H573    1.115   .     S
C566   H574    1.171   .     S
C566   H575    1.131   .     S
C566   H576    1.082   .     S
N577   S578    1.665   .     S
N577   S579    1.621   .     S
S578   O580    1.462   .     D
S578   O582    1.459   .     D
S578   F584    1.605   .     S
S579   O581    1.436   .     D
S579   O583    1.458   .     D
S579   F585    1.609   .     S
N587   S588    1.624   .     S
N587   S589    1.660   .     S
S588   O590    1.498   .     D
S588   O592    1.456   .     D
S588   F594    1.588   .     S
S589   O591    1.467   .     D
S589   O593    1.458   .     D
S589   F595    1.606   .     S
N597   S598    1.623   .     S
N597   S599    1.611   .     S
S598   O600    1.459   .     D
S598   O602    1.448   .     D
S598   F604    1.585   .     S
S599   O601    1.477   .     D
S599   O603    1.439   .     D
S599   F605    1.658   .     S
N607   S608    1.646   .     S
N607   S609    1.658   .     S
S608   O610    1.446   .     D
S608   O612    1.455   .     D
S608   F614    1.513   .     S
S609   O611    1.405   .     D
S609   O613    1.455   .     D
S609   F615    1.579   .     S
