data_Layer
_audit_creation_date              2021-01-05
_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                    55.8364
_cell_length_b                    55.8229
_cell_length_c                    9.3523
_cell_angle_alpha                 90.2145
_cell_angle_beta                  90.0882
_cell_angle_gamma                 119.7668
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
C1     C     0.30290   0.65050   0.25248   0.00000  Uiso   1.00
C2     C     0.28961   0.62584   0.33058   0.00000  Uiso   1.00
C3     C     0.28678   0.65875   0.17378   0.00000  Uiso   1.00
C4     C     0.26085   0.60943   0.32782   0.00000  Uiso   1.00
H5     H     0.30158   0.61927   0.39337   0.00000  Uiso   1.00
C6     C     0.25804   0.64266   0.17332   0.00000  Uiso   1.00
H7     H     0.29629   0.67755   0.11193   0.00000  Uiso   1.00
C8     C     0.24475   0.61777   0.24841   0.00000  Uiso   1.00
H9     H     0.25160   0.59052   0.38871   0.00000  Uiso   1.00
H10    H     0.24588   0.64937   0.11284   0.00000  Uiso   1.00
N11    N     0.39742   0.61339   0.24310   0.00000  Uiso   1.00
C12    C     0.19921   0.57736   0.28786   0.00000  Uiso   1.00
H13    H     0.20769   0.56547   0.33401   0.00000  Uiso   1.00
C14    C     0.39597   0.83114   0.27697   0.00000  Uiso   1.00
C15    C     0.38726   0.84905   0.33100   0.00000  Uiso   1.00
N16    N     0.42143   0.84181   0.21586   0.00000  Uiso   1.00
C17    C     0.40483   0.87747   0.32181   0.00000  Uiso   1.00
H18    H     0.36719   0.84107   0.38091   0.00000  Uiso   1.00
C19    C     0.43885   0.86939   0.20544   0.00000  Uiso   1.00
C20    C     0.43091   0.88792   0.25899   0.00000  Uiso   1.00
H21    H     0.39814   0.89129   0.36463   0.00000  Uiso   1.00
H22    H     0.45894   0.87692   0.15629   0.00000  Uiso   1.00
C23    C     0.44933   0.91713   0.25216   0.00000  Uiso   1.00
C24    C     0.46457   0.94185   0.24884   0.00000  Uiso   1.00
C25    C     0.48229   0.97131   0.24794   0.00000  Uiso   1.00
C26    C     0.47115   0.98877   0.27086   0.00000  Uiso   1.00
C27    C     0.51064   0.98240   0.22745   0.00000  Uiso   1.00
H28    H     0.51843   0.96829   0.21058   0.00000  Uiso   1.00
O29    O     0.55733   0.02364   0.21049   0.00000  Uiso   1.00
C30    C     0.43060   0.99339   0.31917   0.00000  Uiso   1.00
H31    H     0.43933   0.00520   0.42019   0.00000  Uiso   1.00
H32    H     0.43465   0.00786   0.22917   0.00000  Uiso   1.00
C33    C     0.39961   0.97478   0.33534   0.00000  Uiso   1.00
H34    H     0.39123   0.96285   0.23444   0.00000  Uiso   1.00
H35    H     0.39585   0.95989   0.42276   0.00000  Uiso   1.00
C36    C     0.38483   0.99107   0.36936   0.00000  Uiso   1.00
H37    H     0.38864   0.00617   0.28295   0.00000  Uiso   1.00
H38    H     0.39296   0.00268   0.47142   0.00000  Uiso   1.00
C39    C     0.35377   0.97121   0.38279   0.00000  Uiso   1.00
H40    H     0.34562   0.96005   0.27977   0.00000  Uiso   1.00
H41    H     0.35003   0.95567   0.46654   0.00000  Uiso   1.00
C42    C     0.33809   0.98620   0.42145   0.00000  Uiso   1.00
H43    H     0.34070   0.00125   0.33704   0.00000  Uiso   1.00
H44    H     0.31579   0.97086   0.43084   0.00000  Uiso   1.00
H45    H     0.34560  -0.00266   0.52503   0.00000  Uiso   1.00
C46    C     0.34937   0.65356   0.25203   0.00000  Uiso   1.00
C47    C     0.37411   0.66473   0.33094   0.00000  Uiso   1.00
C48    C     0.34109   0.62923   0.17275   0.00000  Uiso   1.00
C49    C     0.39048   0.65215   0.32841   0.00000  Uiso   1.00
H50    H     0.38079   0.68322   0.39436   0.00000  Uiso   1.00
C51    C     0.35710   0.61634   0.17271   0.00000  Uiso   1.00
H52    H     0.32225   0.62011   0.11046   0.00000  Uiso   1.00
C53    C     0.38195   0.62778   0.24847   0.00000  Uiso   1.00
H54    H     0.40935   0.66156   0.39015   0.00000  Uiso   1.00
H55    H     0.35021   0.59744   0.11223   0.00000  Uiso   1.00
N56    N     0.38676   0.78480   0.24238   0.00000  Uiso   1.00
C57    C     0.42237   0.62233   0.28782   0.00000  Uiso   1.00
H58    H     0.43457   0.64279   0.33336   0.00000  Uiso   1.00
C59    C     0.16919   0.56519   0.27648   0.00000  Uiso   1.00
C60    C     0.15177   0.53851   0.32962   0.00000  Uiso   1.00
N61    N     0.15800   0.57955   0.21602   0.00000  Uiso   1.00
C62    C     0.12327   0.52736   0.32044   0.00000  Uiso   1.00
H63    H     0.16022   0.52672   0.37856   0.00000  Uiso   1.00
C64    C     0.13026   0.56912   0.20583   0.00000  Uiso   1.00
C65    C     0.11223   0.54263   0.25867   0.00000  Uiso   1.00
H66    H     0.10986   0.50679   0.36194   0.00000  Uiso   1.00
H67    H     0.12231   0.58138   0.15696   0.00000  Uiso   1.00
C68    C     0.08293   0.53155   0.25185   0.00000  Uiso   1.00
C69    C     0.05810   0.52201   0.24854   0.00000  Uiso   1.00
C70    C     0.02872   0.51064   0.24779   0.00000  Uiso   1.00
C71    C     0.01099   0.48223   0.27109   0.00000  Uiso   1.00
C72    C     0.01774   0.52816   0.22765   0.00000  Uiso   1.00
H73    H     0.03207   0.54991   0.21097   0.00000  Uiso   1.00
O74    O     0.97683   0.53444   0.21030   0.00000  Uiso   1.00
C75    C     0.00583   0.43690   0.31962   0.00000  Uiso   1.00
H76    H     0.99422   0.43419   0.42050   0.00000  Uiso   1.00
H77    H     0.99120   0.42674   0.22934   0.00000  Uiso   1.00
C78    C     0.02401   0.42385   0.33547   0.00000  Uiso   1.00
H79    H     0.03558   0.42691   0.23417   0.00000  Uiso   1.00
H80    H     0.03921   0.43478   0.42259   0.00000  Uiso   1.00
C81    C     0.00741   0.39296   0.36969   0.00000  Uiso   1.00
H82    H     0.99200   0.38179   0.28374   0.00000  Uiso   1.00
H83    H     0.99612   0.38987   0.47208   0.00000  Uiso   1.00
C84    C     0.02702   0.38128   0.38259   0.00000  Uiso   1.00
H85    H     0.03794   0.38392   0.27954   0.00000  Uiso   1.00
H86    H     0.04279   0.39294   0.46618   0.00000  Uiso   1.00
C87    C     0.01189   0.35078   0.42166   0.00000  Uiso   1.00
H88    H     0.99645   0.33840   0.33815   0.00000  Uiso   1.00
H89    H     0.02709   0.34350   0.42996   0.00000  Uiso   1.00
H90    H     1.00124   0.34759   0.52604   0.00000  Uiso   1.00
C91    C     0.34610   0.69687   0.25106   0.00000  Uiso   1.00
C92    C     0.33513   0.71082   0.32895   0.00000  Uiso   1.00
C93    C     0.37044   0.71261   0.17240   0.00000  Uiso   1.00
C94    C     0.34785   0.73961   0.32642   0.00000  Uiso   1.00
H95    H     0.31665   0.69929   0.39215   0.00000  Uiso   1.00
C96    C     0.38346   0.74135   0.17223   0.00000  Uiso   1.00
H97    H     0.37937   0.70255   0.11111   0.00000  Uiso   1.00
C98    C     0.37226   0.75519   0.24733   0.00000  Uiso   1.00
H99    H     0.33865   0.74936   0.38804   0.00000  Uiso   1.00
H100   H     0.40241   0.75305   0.11266   0.00000  Uiso   1.00
N101   N     0.21525   0.60249   0.24274   0.00000  Uiso   1.00
C102   C     0.37806   0.80114   0.28817   0.00000  Uiso   1.00
H103   H     0.35775   0.79309   0.33427   0.00000  Uiso   1.00
C104   C     0.43473   0.60440   0.27661   0.00000  Uiso   1.00
C105   C     0.46126   0.61331   0.33091   0.00000  Uiso   1.00
N106   N     0.42015   0.57893   0.21513   0.00000  Uiso   1.00
C107   C     0.47234   0.59576   0.32181   0.00000  Uiso   1.00
H108   H     0.47320   0.63345   0.38080   0.00000  Uiso   1.00
C109   C     0.43054   0.56145   0.20485   0.00000  Uiso   1.00
C110   C     0.45692   0.56960   0.25887   0.00000  Uiso   1.00
H111   H     0.49284   0.60264   0.36436   0.00000  Uiso   1.00
H112   H     0.41816   0.54135   0.15508   0.00000  Uiso   1.00
C113   C     0.46802   0.55121   0.25193   0.00000  Uiso   1.00
C114   C     0.47759   0.53600   0.24861   0.00000  Uiso   1.00
C115   C     0.48920   0.51798   0.24775   0.00000  Uiso   1.00
C116   C     0.51767   0.52882   0.27114   0.00000  Uiso   1.00
C117   C     0.47180   0.48963   0.22732   0.00000  Uiso   1.00
H118   H     0.45001   0.48212   0.21046   0.00000  Uiso   1.00
O119   O     0.46590   0.44257   0.21005   0.00000  Uiso   1.00
C120   C     0.56294   0.56907   0.31969   0.00000  Uiso   1.00
H121   H     0.56598   0.56041   0.42067   0.00000  Uiso   1.00
H122   H     0.57313   0.56459   0.22968   0.00000  Uiso   1.00
C123   C     0.57569   0.60022   0.33546   0.00000  Uiso   1.00
H124   H     0.57233   0.60857   0.23428   0.00000  Uiso   1.00
H125   H     0.56477   0.60450   0.42249   0.00000  Uiso   1.00
C126   C     0.60664   0.61460   0.36978   0.00000  Uiso   1.00
H127   H     0.61777   0.61037   0.28365   0.00000  Uiso   1.00
H128   H     0.60998   0.60650   0.47197   0.00000  Uiso   1.00
C129   C     0.61815   0.64579   0.38320   0.00000  Uiso   1.00
H130   H     0.61525   0.65395   0.28032   0.00000  Uiso   1.00
H131   H     0.60656   0.64993   0.46700   0.00000  Uiso   1.00
C132   C     0.64873   0.66117   0.42202   0.00000  Uiso   1.00
H133   H     0.66101   0.65803   0.33830   0.00000  Uiso   1.00
H134   H     0.65590   0.68359   0.43027   0.00000  Uiso   1.00
H135   H     0.65223   0.65387   0.52627   0.00000  Uiso   1.00
C136   C     0.69717   0.34945   0.24261   0.00000  Uiso   1.00
C137   C     0.71052   0.37420   0.16541   0.00000  Uiso   1.00
C138   C     0.71320   0.34101   0.32058   0.00000  Uiso   1.00
C139   C     0.73932   0.39057   0.16856   0.00000  Uiso   1.00
H140   H     0.69865   0.38094   0.10310   0.00000  Uiso   1.00
C141   C     0.74197   0.35706   0.32142   0.00000  Uiso   1.00
H142   H     0.70366   0.32215   0.38181   0.00000  Uiso   1.00
C143   C     0.75532   0.38205   0.24743   0.00000  Uiso   1.00
H144   H     0.74863   0.40955   0.10827   0.00000  Uiso   1.00
H145   H     0.75407   0.35023   0.38154   0.00000  Uiso   1.00
N146   N     0.60282   0.38697   0.25324   0.00000  Uiso   1.00
C147   C     0.80089   0.42254   0.21022   0.00000  Uiso   1.00
H148   H     0.79245   0.43455   0.16509   0.00000  Uiso   1.00
C149   C     0.60369   0.16878   0.22137   0.00000  Uiso   1.00
C150   C     0.61247   0.15085   0.16885   0.00000  Uiso   1.00
N151   N     0.57816   0.15817   0.28153   0.00000  Uiso   1.00
C152   C     0.59491   0.12243   0.17861   0.00000  Uiso   1.00
H153   H     0.63260   0.15878   0.11973   0.00000  Uiso   1.00
C154   C     0.56073   0.13059   0.29247   0.00000  Uiso   1.00
C155   C     0.56876   0.11203   0.24046   0.00000  Uiso   1.00
H156   H     0.60167   0.10858   0.13702   0.00000  Uiso   1.00
H157   H     0.54059   0.12310   0.34084   0.00000  Uiso   1.00
C158   C     0.55035   0.08281   0.24781   0.00000  Uiso   1.00
C159   C     0.53514   0.05810   0.25145   0.00000  Uiso   1.00
C160   C     0.51743   0.02863   0.25260   0.00000  Uiso   1.00
C161   C     0.52858   0.01118   0.22971   0.00000  Uiso   1.00
C162   C     0.48907   0.01754   0.27313   0.00000  Uiso   1.00
H163   H     0.48127   0.03164   0.28997   0.00000  Uiso   1.00
O164   O     0.44240   0.97628   0.29003   0.00000  Uiso   1.00
C165   C     0.56906   0.00646   0.18158   0.00000  Uiso   1.00
H166   H     0.56031   0.99463   0.08065   0.00000  Uiso   1.00
H167   H     0.56497   0.99201   0.27172   0.00000  Uiso   1.00
C168   C     0.60008   0.02495   0.16533   0.00000  Uiso   1.00
H169   H     0.60851   0.03690   0.26614   0.00000  Uiso   1.00
H170   H     0.60391   0.03984   0.07778   0.00000  Uiso   1.00
C171   C     0.61469   0.00850   0.13149   0.00000  Uiso   1.00
H172   H     0.61080   0.99339   0.21803   0.00000  Uiso   1.00
H173   H     0.60651   0.99688   0.02951   0.00000  Uiso   1.00
C174   C     0.64578   0.02819   0.11798   0.00000  Uiso   1.00
H175   H     0.65399   0.03936   0.22092   0.00000  Uiso   1.00
H176   H     0.64962   0.04373   0.03411   0.00000  Uiso   1.00
C177   C     0.66128   0.01300   0.07951   0.00000  Uiso   1.00
H178   H     0.65857   0.99794   0.16403   0.00000  Uiso   1.00
H179   H     0.68361   0.02823   0.07009   0.00000  Uiso   1.00
H180   H     0.65372   1.00185  -0.02402   0.00000  Uiso   1.00
C181   C     0.65073   0.34659   0.24306   0.00000  Uiso   1.00
C182   C     0.62583   0.33541   0.16521   0.00000  Uiso   1.00
C183   C     0.65918   0.37108   0.32141   0.00000  Uiso   1.00
C184   C     0.60955   0.34807   0.16806   0.00000  Uiso   1.00
H185   H     0.61900   0.31681   0.10235   0.00000  Uiso   1.00
C186   C     0.64325   0.38404   0.32176   0.00000  Uiso   1.00
H187   H     0.67812   0.38023   0.38301   0.00000  Uiso   1.00
C188   C     0.61826   0.37255   0.24725   0.00000  Uiso   1.00
H189   H     0.59058   0.33863   0.10704   0.00000  Uiso   1.00
H190   H     0.65027   0.40302   0.38175   0.00000  Uiso   1.00
N191   N     0.61287   0.21515   0.25393   0.00000  Uiso   1.00
C192   C     0.57778   0.37795   0.21022   0.00000  Uiso   1.00
H193   H     0.56546   0.35740   0.16591   0.00000  Uiso   1.00
C194   C     0.83091   0.43470   0.22218   0.00000  Uiso   1.00
C195   C     0.84834   0.46150   0.17063   0.00000  Uiso   1.00
N196   N     0.84206   0.42023   0.28173   0.00000  Uiso   1.00
C197   C     0.87684   0.47266   0.18046   0.00000  Uiso   1.00
H198   H     0.83992   0.47337   0.12244   0.00000  Uiso   1.00
C199   C     0.86979   0.43068   0.29253   0.00000  Uiso   1.00
C200   C     0.88785   0.45729   0.24129   0.00000  Uiso   1.00
H201   H     0.89026   0.49332   0.14019   0.00000  Uiso   1.00
H202   H     0.87772   0.41833   0.34062   0.00000  Uiso   1.00
C203   C     0.91714   0.46842   0.24868   0.00000  Uiso   1.00
C204   C     0.94198   0.47800   0.25232   0.00000  Uiso   1.00
C205   C     0.97136   0.48940   0.25336   0.00000  Uiso   1.00
C206   C     0.98909   0.51782   0.23010   0.00000  Uiso   1.00
C207   C     0.98234   0.47189   0.27356   0.00000  Uiso   1.00
H208   H     0.96803   0.45013   0.29020   0.00000  Uiso   1.00
O209   O     0.02327   0.46563   0.29081   0.00000  Uiso   1.00
C210   C     0.99434   0.56317   0.18150   0.00000  Uiso   1.00
H211   H     0.00595   0.56585   0.08068   0.00000  Uiso   1.00
H212   H     0.00897   0.57330   0.27184   0.00000  Uiso   1.00
C213   C     0.97628   0.57636   0.16547   0.00000  Uiso   1.00
H214   H     0.96473   0.57338   0.26674   0.00000  Uiso   1.00
H215   H     0.96108   0.56547   0.07834   0.00000  Uiso   1.00
C216   C     0.99305   0.60724   0.13108   0.00000  Uiso   1.00
H217   H     0.00847   0.61837   0.21703   0.00000  Uiso   1.00
H218   H     0.00432   0.61025   0.02872   0.00000  Uiso   1.00
C219   C     0.97360   0.61911   0.11791   0.00000  Uiso   1.00
H220   H     0.96270   0.61656   0.22092   0.00000  Uiso   1.00
H221   H     0.95781   0.60749   0.03435   0.00000  Uiso   1.00
C222   C     0.98891   0.64960   0.07859   0.00000  Uiso   1.00
H223   H     0.00439   0.66193   0.16205   0.00000  Uiso   1.00
H224   H     0.97382   0.65702   0.07017   0.00000  Uiso   1.00
H225   H    -0.00046   0.65270  -0.02579   0.00000  Uiso   1.00
C226   C     0.65377   0.30313   0.24406   0.00000  Uiso   1.00
C227   C     0.66473   0.28904   0.16710   0.00000  Uiso   1.00
C228   C     0.62930   0.28743   0.32198   0.00000  Uiso   1.00
C229   C     0.65192   0.26025   0.16988   0.00000  Uiso   1.00
H230   H     0.68330   0.30050   0.10440   0.00000  Uiso   1.00
C231   C     0.61619   0.25868   0.32241   0.00000  Uiso   1.00
H232   H     0.62035   0.29754   0.38267   0.00000  Uiso   1.00
C233   C     0.62740   0.24475   0.24838   0.00000  Uiso   1.00
H234   H     0.66111   0.25042   0.10889   0.00000  Uiso   1.00
H235   H     0.59717   0.24704   0.38163   0.00000  Uiso   1.00
N236   N     0.78484   0.39731   0.25375   0.00000  Uiso   1.00
C237   C     0.62162   0.19877   0.20966   0.00000  Uiso   1.00
H238   H     0.64201   0.20677   0.16462   0.00000  Uiso   1.00
C239   C     0.56542   0.39589   0.22198   0.00000  Uiso   1.00
C240   C     0.53877   0.38687   0.16939   0.00000  Uiso   1.00
N241   N     0.58013   0.42144   0.28235   0.00000  Uiso   1.00
C242   C     0.52767   0.40441   0.17908   0.00000  Uiso   1.00
H243   H     0.52673   0.36666   0.12038   0.00000  Uiso   1.00
C244   C     0.56972   0.43891   0.29319   0.00000  Uiso   1.00
C245   C     0.54322   0.43064   0.24090   0.00000  Uiso   1.00
H246   H     0.50708   0.39745   0.13784   0.00000  Uiso   1.00
H247   H     0.58221   0.45908   0.34205   0.00000  Uiso   1.00
C248   C     0.53207   0.44901   0.24834   0.00000  Uiso   1.00
C249   C     0.52248   0.46417   0.25198   0.00000  Uiso   1.00
C250   C     0.51084   0.48218   0.25311   0.00000  Uiso   1.00
C251   C     0.48236   0.47133   0.22977   0.00000  Uiso   1.00
C252   C     0.52824   0.51053   0.27359   0.00000  Uiso   1.00
H253   H     0.55004   0.51807   0.29041   0.00000  Uiso   1.00
O254   O     0.53411   0.55759   0.29080   0.00000  Uiso   1.00
C255   C     0.43706   0.43114   0.18129   0.00000  Uiso   1.00
H256   H     0.43404   0.43984   0.08039   0.00000  Uiso   1.00
H257   H     0.42692   0.43566   0.27141   0.00000  Uiso   1.00
C258   C     0.42418   0.39998   0.16541   0.00000  Uiso   1.00
H259   H     0.42748   0.39158   0.26653   0.00000  Uiso   1.00
H260   H     0.43504   0.39563   0.07831   0.00000  Uiso   1.00
C261   C     0.39323   0.38577   0.13111   0.00000  Uiso   1.00
H262   H     0.38217   0.39008   0.21730   0.00000  Uiso   1.00
H263   H     0.38996   0.39393   0.02897   0.00000  Uiso   1.00
C264   C     0.38153   0.35455   0.11754   0.00000  Uiso   1.00
H265   H     0.38436   0.34633   0.22038   0.00000  Uiso   1.00
H266   H     0.39305   0.35033   0.03371   0.00000  Uiso   1.00
C267   C     0.35095   0.33937   0.07868   0.00000  Uiso   1.00
H268   H     0.33874   0.34260   0.16243   0.00000  Uiso   1.00
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H270   H     0.34752   0.34673  -0.02555   0.00000  Uiso   1.00
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N272   N     0.66712   0.33294   0.24287   0.00000  Uiso   1.00
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C274   C     0.95948   0.95579   0.83459   0.00000  Uiso   1.00
C275   C     0.95679   0.98898   0.67942   0.00000  Uiso   1.00
C276   C     0.93068   0.93943   0.83144   0.00000  Uiso   1.00
H277   H     0.97135   0.94906   0.89690   0.00000  Uiso   1.00
C278   C     0.92803   0.97294   0.67857   0.00000  Uiso   1.00
H279   H     0.96634   0.00786   0.61820   0.00000  Uiso   1.00
C280   C     0.91469   0.94795   0.75256   0.00000  Uiso   1.00
H281   H     0.92137   0.92045   0.89173   0.00000  Uiso   1.00
H282   H     0.91593   0.97977   0.61846   0.00000  Uiso   1.00
N283   N     0.06716   0.94304   0.74676   0.00000  Uiso   1.00
C284   C     0.86912   0.90747   0.78980   0.00000  Uiso   1.00
H285   H     0.87755   0.89545   0.83491   0.00000  Uiso   1.00
C286   C     0.06631   0.16120   0.77867   0.00000  Uiso   1.00
C287   C     0.05753   0.17917   0.83110   0.00000  Uiso   1.00
N288   N     0.09185   0.17185   0.71846   0.00000  Uiso   1.00
C289   C     0.07508   0.20756   0.82135   0.00000  Uiso   1.00
H290   H     0.03739   0.17122   0.88027   0.00000  Uiso   1.00
C291   C     0.10926   0.19940   0.70751   0.00000  Uiso   1.00
C292   C     0.10125   0.21799   0.75948   0.00000  Uiso   1.00
H293   H     0.06834   0.22142   0.86301   0.00000  Uiso   1.00
H294   H     0.12941   0.20690   0.65917   0.00000  Uiso   1.00
C295   C     0.11963   0.24717   0.75220   0.00000  Uiso   1.00
C296   C     0.13487   0.27191   0.74858   0.00000  Uiso   1.00
C297   C     0.15256   0.30136   0.74742   0.00000  Uiso   1.00
C298   C     0.14143   0.31883   0.77029   0.00000  Uiso   1.00
C299   C     0.18093   0.31247   0.72686   0.00000  Uiso   1.00
H300   H     0.18873   0.29836   0.71004   0.00000  Uiso   1.00
O301   O     0.22760   0.35372   0.70998   0.00000  Uiso   1.00
C302   C     0.10094   0.32354   0.81843   0.00000  Uiso   1.00
H303   H     0.10969   0.33537   0.91937   0.00000  Uiso   1.00
H304   H     0.10503   0.33800   0.72829   0.00000  Uiso   1.00
C305   C     0.06992   0.30505   0.83466   0.00000  Uiso   1.00
H306   H     0.06149   0.29310   0.73385   0.00000  Uiso   1.00
H307   H     0.06609   0.29017   0.92223   0.00000  Uiso   1.00
C308   C     0.05531   0.32150   0.86849   0.00000  Uiso   1.00
H309   H     0.05920   0.33661   0.78198   0.00000  Uiso   1.00
H310   H     0.06349   0.33312   0.97048   0.00000  Uiso   1.00
C311   C     0.02422   0.30181   0.88202   0.00000  Uiso   1.00
H312   H     0.01601   0.29064   0.77908   0.00000  Uiso   1.00
H313   H     0.02038   0.28627   0.96589   0.00000  Uiso   1.00
C314   C     0.00872   0.31700   0.92049   0.00000  Uiso   1.00
H315   H     0.01143   0.33206   0.83596   0.00000  Uiso   1.00
H316   H    -0.01361   0.30177   0.92991   0.00000  Uiso   1.00
H317   H     0.01628   0.32815   1.02402   0.00000  Uiso   1.00
C318   C     0.01926   0.98344   0.75695   0.00000  Uiso   1.00
C319   C     0.04418   0.99458   0.83478   0.00000  Uiso   1.00
C320   C     0.01083   0.95891   0.67857   0.00000  Uiso   1.00
C321   C     0.06044   0.98194   0.83193   0.00000  Uiso   1.00
H322   H     0.05100   0.01319   0.89766   0.00000  Uiso   1.00
C323   C     0.02674   0.94597   0.67823   0.00000  Uiso   1.00
H324   H     0.99188   0.94977   0.61699   0.00000  Uiso   1.00
C325   C     0.05175   0.95743   0.75274   0.00000  Uiso   1.00
H326   H     0.07942   0.99137   0.89296   0.00000  Uiso   1.00
H327   H     0.01973   0.92698   0.61826   0.00000  Uiso   1.00
N328   N     0.05714   0.11485   0.74611   0.00000  Uiso   1.00
C329   C     0.09224   0.95204   0.78980   0.00000  Uiso   1.00
H330   H     0.10454   0.97260   0.83409   0.00000  Uiso   1.00
C331   C     0.83908   0.89529   0.77781   0.00000  Uiso   1.00
C332   C     0.82166   0.86851   0.82936   0.00000  Uiso   1.00
N333   N     0.82795   0.90977   0.71828   0.00000  Uiso   1.00
C334   C     0.79316   0.85733   0.81953   0.00000  Uiso   1.00
H335   H     0.83008   0.85663   0.87757   0.00000  Uiso   1.00
C336   C     0.80020   0.89932   0.70747   0.00000  Uiso   1.00
C337   C     0.78216   0.87271   0.75870   0.00000  Uiso   1.00
H338   H     0.77974   0.83668   0.85982   0.00000  Uiso   1.00
H339   H     0.79228   0.91167   0.65939   0.00000  Uiso   1.00
C340   C     0.75285   0.86158   0.75133   0.00000  Uiso   1.00
C341   C     0.72803   0.85200   0.74769   0.00000  Uiso   1.00
C342   C     0.69864   0.84060   0.74663   0.00000  Uiso   1.00
C343   C     0.68091   0.81218   0.76990   0.00000  Uiso   1.00
C344   C     0.68766   0.85811   0.72643   0.00000  Uiso   1.00
H345   H     0.70197   0.87987   0.70980   0.00000  Uiso   1.00
O346   O     0.64672   0.86437   0.70919   0.00000  Uiso   1.00
C347   C     0.67566   0.76683   0.81850   0.00000  Uiso   1.00
H348   H     0.66404   0.76415   0.91932   0.00000  Uiso   1.00
H349   H     0.66103   0.75670   0.72816   0.00000  Uiso   1.00
C350   C     0.69372   0.75364   0.83453   0.00000  Uiso   1.00
H351   H     0.70527   0.75662   0.73327   0.00000  Uiso   1.00
H352   H     0.70892   0.76453   0.92166   0.00000  Uiso   1.00
C353   C     0.67695   0.72276   0.86892   0.00000  Uiso   1.00
H354   H     0.66153   0.71163   0.78297   0.00000  Uiso   1.00
H355   H     0.66568   0.71975   0.97128   0.00000  Uiso   1.00
C356   C     0.69640   0.71089   0.88209   0.00000  Uiso   1.00
H357   H     0.70730   0.71344   0.77908   0.00000  Uiso   1.00
H358   H     0.71219   0.72251   0.96565   0.00000  Uiso   1.00
C359   C     0.68109   0.68040   0.92141   0.00000  Uiso   1.00
H360   H     0.66561   0.66807   0.83794   0.00000  Uiso   1.00
H361   H     0.69618   0.67299   0.92983   0.00000  Uiso   1.00
H362   H     0.67046   0.67730   1.02579   0.00000  Uiso   1.00
C363   C     0.01624   0.02692   0.75593   0.00000  Uiso   1.00
C364   C     0.00526   0.04094   0.83288   0.00000  Uiso   1.00
C365   C     0.04069   0.04255   0.67800   0.00000  Uiso   1.00
C366   C     0.01809   0.06977   0.83009   0.00000  Uiso   1.00
H367   H     0.98671   0.02951   0.89563   0.00000  Uiso   1.00
C368   C     0.05381   0.07133   0.67756   0.00000  Uiso   1.00
H369   H     0.04965   0.03246   0.61736   0.00000  Uiso   1.00
C370   C     0.04259   0.08524   0.75160   0.00000  Uiso   1.00
H371   H     0.00889   0.07958   0.89112   0.00000  Uiso   1.00
H372   H     0.07283   0.08296   0.61838   0.00000  Uiso   1.00
N373   N     0.88515   0.93268   0.74625   0.00000  Uiso   1.00
C374   C     0.04837   0.13124   0.79034   0.00000  Uiso   1.00
H375   H     0.02799   0.12323   0.83539   0.00000  Uiso   1.00
C376   C     0.10458   0.93411   0.77801   0.00000  Uiso   1.00
C377   C     0.13123   0.94313   0.83061   0.00000  Uiso   1.00
N378   N     0.08987   0.90856   0.71765   0.00000  Uiso   1.00
C379   C     0.14233   0.92559   0.82092   0.00000  Uiso   1.00
H380   H     0.14327   0.96334   0.87962   0.00000  Uiso   1.00
C381   C     0.10028   0.89109   0.70680   0.00000  Uiso   1.00
C382   C     0.12679   0.89936   0.75910   0.00000  Uiso   1.00
H383   H     0.16292   0.93255   0.86216   0.00000  Uiso   1.00
H384   H     0.08779   0.87092   0.65796   0.00000  Uiso   1.00
C385   C     0.13793   0.88099   0.75167   0.00000  Uiso   1.00
C386   C     0.14752   0.86583   0.74803   0.00000  Uiso   1.00
C387   C     0.15916   0.84782   0.74689   0.00000  Uiso   1.00
C388   C     0.18764   0.85867   0.77023   0.00000  Uiso   1.00
C389   C     0.14176   0.81947   0.72640   0.00000  Uiso   1.00
H390   H     0.11996   0.81193   0.70959   0.00000  Uiso   1.00
O391   O     0.13589   0.77241   0.70920   0.00000  Uiso   1.00
C392   C     0.23294   0.89886   0.81871   0.00000  Uiso   1.00
H393   H     0.23596   0.89016   0.91961   0.00000  Uiso   1.00
H394   H     0.24308   0.89434   0.72859   0.00000  Uiso   1.00
C395   C     0.24582   0.93002   0.83459   0.00000  Uiso   1.00
H396   H     0.24252   0.93842   0.73346   0.00000  Uiso   1.00
H397   H     0.23496   0.93437   0.92169   0.00000  Uiso   1.00
C398   C     0.27677   0.94423   0.86889   0.00000  Uiso   1.00
H399   H     0.28783   0.93992   0.78270   0.00000  Uiso   1.00
H400   H     0.28004   0.93607   0.97103   0.00000  Uiso   1.00
C401   C     0.28847   0.97545   0.88246   0.00000  Uiso   1.00
H402   H     0.28564   0.98367   0.77962   0.00000  Uiso   1.00
H403   H     0.27695   0.97967   0.96629   0.00000  Uiso   1.00
C404   C     0.31905   0.99063   0.92132   0.00000  Uiso   1.00
H405   H     0.33126   0.98740   0.83757   0.00000  Uiso   1.00
H406   H     0.32637   1.01308   0.92962   0.00000  Uiso   1.00
H407   H     0.32248   0.98327   1.02555   0.00000  Uiso   1.00
C408   C     0.36711   0.67951   0.74749   0.00000  Uiso   1.00
C409   C     0.38039   0.70415   0.66941   0.00000  Uiso   1.00
C410   C     0.38322   0.67124   0.82622   0.00000  Uiso   1.00
C411   C     0.40914   0.72057   0.67218   0.00000  Uiso   1.00
H412   H     0.36842   0.71073   0.60664   0.00000  Uiso   1.00
C413   C     0.41196   0.68734   0.82667   0.00000  Uiso   1.00
H414   H     0.37371   0.65245   0.88807   0.00000  Uiso   1.00
C415   C     0.42525   0.71223   0.75159   0.00000  Uiso   1.00
H416   H     0.41840   0.73948   0.61130   0.00000  Uiso   1.00
H417   H     0.42412   0.68063   0.88716   0.00000  Uiso   1.00
N418   N     0.27256   0.71661   0.75690   0.00000  Uiso   1.00
C419   C     0.47080   0.75265   0.71216   0.00000  Uiso   1.00
H420   H     0.46231   0.76453   0.66599   0.00000  Uiso   1.00
C421   C     0.27403   0.49885   0.72307   0.00000  Uiso   1.00
C422   C     0.28273   0.48096   0.66896   0.00000  Uiso   1.00
N423   N     0.24857   0.48820   0.78414   0.00000  Uiso   1.00
C424   C     0.26517   0.45253   0.67814   0.00000  Uiso   1.00
H425   H     0.30281   0.48893   0.61908   0.00000  Uiso   1.00
C426   C     0.23114   0.46060   0.79455   0.00000  Uiso   1.00
C427   C     0.23909   0.44210   0.74095   0.00000  Uiso   1.00
H428   H     0.27187   0.43872   0.63539   0.00000  Uiso   1.00
H429   H     0.21106   0.45308   0.84373   0.00000  Uiso   1.00
C430   C     0.22066   0.41285   0.74785   0.00000  Uiso   1.00
C431   C     0.20544   0.38817   0.75120   0.00000  Uiso   1.00
C432   C     0.18771   0.35868   0.75208   0.00000  Uiso   1.00
C433   C     0.19885   0.34124   0.72913   0.00000  Uiso   1.00
C434   C     0.15936   0.34760   0.77255   0.00000  Uiso   1.00
H435   H     0.15157   0.36171   0.78943   0.00000  Uiso   1.00
O436   O     0.11267   0.30636   0.78952   0.00000  Uiso   1.00
C437   C     0.23940   0.33661   0.68085   0.00000  Uiso   1.00
H438   H     0.23067   0.32480   0.57982   0.00000  Uiso   1.00
H439   H     0.23534   0.32214   0.77084   0.00000  Uiso   1.00
C440   C     0.27040   0.35522   0.66467   0.00000  Uiso   1.00
H441   H     0.27878   0.36715   0.76556   0.00000  Uiso   1.00
H442   H     0.27415   0.37011   0.57725   0.00000  Uiso   1.00
C443   C     0.28517   0.33893   0.63063   0.00000  Uiso   1.00
H444   H     0.28137   0.32383   0.71704   0.00000  Uiso   1.00
H445   H     0.27703   0.32732   0.52858   0.00000  Uiso   1.00
C446   C     0.31623   0.35879   0.61720   0.00000  Uiso   1.00
H447   H     0.32438   0.36995   0.72023   0.00000  Uiso   1.00
H448   H     0.31997   0.37433   0.53347   0.00000  Uiso   1.00
C449   C     0.33191   0.34380   0.57854   0.00000  Uiso   1.00
H450   H     0.32930   0.32875   0.66297   0.00000  Uiso   1.00
H451   H     0.35421   0.35914   0.56917   0.00000  Uiso   1.00
H452   H     0.32441   0.33266   0.47496   0.00000  Uiso   1.00
C453   C     0.32061   0.67646   0.74796   0.00000  Uiso   1.00
C454   C     0.29589   0.66526   0.66905   0.00000  Uiso   1.00
C455   C     0.32891   0.70076   0.82723   0.00000  Uiso   1.00
C456   C     0.27952   0.67786   0.67158   0.00000  Uiso   1.00
H457   H     0.28921   0.64678   0.60564   0.00000  Uiso   1.00
C458   C     0.31289   0.71366   0.82728   0.00000  Uiso   1.00
H459   H     0.34775   0.70989   0.88954   0.00000  Uiso   1.00
C460   C     0.28806   0.70221   0.75152   0.00000  Uiso   1.00
H461   H     0.26065   0.66843   0.60984   0.00000  Uiso   1.00
H462   H     0.31978   0.73256   0.88777   0.00000  Uiso   1.00
N463   N     0.28325   0.54520   0.75766   0.00000  Uiso   1.00
C464   C     0.24764   0.70767   0.71220   0.00000  Uiso   1.00
H465   H     0.23543   0.68721   0.66664   0.00000  Uiso   1.00
C466   C     0.50081   0.76480   0.72351   0.00000  Uiso   1.00
C467   C     0.51823   0.79149   0.67038   0.00000  Uiso   1.00
N468   N     0.51201   0.75045   0.78399   0.00000  Uiso   1.00
C469   C     0.54673   0.80263   0.67955   0.00000  Uiso   1.00
H470   H     0.50978   0.80328   0.62144   0.00000  Uiso   1.00
C471   C     0.53974   0.76088   0.79417   0.00000  Uiso   1.00
C472   C     0.55778   0.78737   0.74133   0.00000  Uiso   1.00
H473   H     0.56013   0.82321   0.63807   0.00000  Uiso   1.00
H474   H     0.54770   0.74862   0.84305   0.00000  Uiso   1.00
C475   C     0.58706   0.79845   0.74816   0.00000  Uiso   1.00
C476   C     0.61190   0.80799   0.75146   0.00000  Uiso   1.00
C477   C     0.64127   0.81936   0.75221   0.00000  Uiso   1.00
C478   C     0.65901   0.84777   0.72890   0.00000  Uiso   1.00
C479   C     0.65225   0.80184   0.77235   0.00000  Uiso   1.00
H480   H     0.63793   0.78009   0.78903   0.00000  Uiso   1.00
O481   O     0.69317   0.79556   0.78970   0.00000  Uiso   1.00
C482   C     0.66417   0.89310   0.68038   0.00000  Uiso   1.00
H483   H     0.67577   0.89581   0.57950   0.00000  Uiso   1.00
H484   H     0.67880   0.90326   0.77066   0.00000  Uiso   1.00
C485   C     0.64599   0.90615   0.66453   0.00000  Uiso   1.00
H486   H     0.63442   0.90309   0.76583   0.00000  Uiso   1.00
H487   H     0.63079   0.89522   0.57741   0.00000  Uiso   1.00
C488   C     0.66259   0.93704   0.63031   0.00000  Uiso   1.00
H489   H     0.67800   0.94822   0.71626   0.00000  Uiso   1.00
H490   H     0.67388   0.94013   0.52792   0.00000  Uiso   1.00
C491   C     0.64297   0.94872   0.61741   0.00000  Uiso   1.00
H492   H     0.63206   0.94608   0.72045   0.00000  Uiso   1.00
H493   H     0.62721   0.93706   0.53382   0.00000  Uiso   1.00
C494   C     0.65811   0.97922   0.57834   0.00000  Uiso   1.00
H495   H     0.67355   0.99160   0.66185   0.00000  Uiso   1.00
H496   H     0.64291   0.98650   0.57004   0.00000  Uiso   1.00
H497   H     0.66876   0.98241   0.47396   0.00000  Uiso   1.00
C498   C     0.32391   0.63317   0.74893   0.00000  Uiso   1.00
C499   C     0.33487   0.61916   0.67103   0.00000  Uiso   1.00
C500   C     0.29954   0.61737   0.82758   0.00000  Uiso   1.00
C501   C     0.32216   0.59040   0.67355   0.00000  Uiso   1.00
H502   H     0.35336   0.63071   0.60788   0.00000  Uiso   1.00
C503   C     0.28654   0.58866   0.82775   0.00000  Uiso   1.00
H504   H     0.29063   0.62745   0.88892   0.00000  Uiso   1.00
C505   C     0.29773   0.57480   0.75265   0.00000  Uiso   1.00
H506   H     0.33135   0.58064   0.61198   0.00000  Uiso   1.00
H507   H     0.26759   0.57694   0.88736   0.00000  Uiso   1.00
N508   N     0.45474   0.72750   0.75726   0.00000  Uiso   1.00
C509   C     0.29194   0.52887   0.71185   0.00000  Uiso   1.00
H510   H     0.31226   0.53690   0.66575   0.00000  Uiso   1.00
C511   C     0.23527   0.72561   0.72339   0.00000  Uiso   1.00
C512   C     0.20874   0.71669   0.66909   0.00000  Uiso   1.00
N513   N     0.24985   0.75107   0.78487   0.00000  Uiso   1.00
C514   C     0.19766   0.73425   0.67818   0.00000  Uiso   1.00
H515   H     0.19680   0.69655   0.61920   0.00000  Uiso   1.00
C516   C     0.23946   0.76855   0.79514   0.00000  Uiso   1.00
C517   C     0.21308   0.76040   0.74113   0.00000  Uiso   1.00
H518   H     0.17716   0.72736   0.63565   0.00000  Uiso   1.00
H519   H     0.25184   0.78865   0.84493   0.00000  Uiso   1.00
C520   C     0.20198   0.77879   0.74807   0.00000  Uiso   1.00
C521   C     0.19241   0.79400   0.75140   0.00000  Uiso   1.00
C522   C     0.18080   0.81202   0.75225   0.00000  Uiso   1.00
C523   C     0.15233   0.80118   0.72886   0.00000  Uiso   1.00
C524   C     0.19820   0.84037   0.77268   0.00000  Uiso   1.00
H525   H     0.21999   0.84789   0.78954   0.00000  Uiso   1.00
O526   O     0.20410   0.88743   0.78995   0.00000  Uiso   1.00
C527   C     0.10706   0.76093   0.68031   0.00000  Uiso   1.00
H528   H     0.10402   0.76959   0.57933   0.00000  Uiso   1.00
H529   H     0.09687   0.76541   0.77032   0.00000  Uiso   1.00
C530   C     0.09431   0.72978   0.66454   0.00000  Uiso   1.00
H531   H     0.09767   0.72143   0.76571   0.00000  Uiso   1.00
H532   H     0.10523   0.72550   0.57751   0.00000  Uiso   1.00
C533   C     0.06336   0.71540   0.63022   0.00000  Uiso   1.00
H534   H     0.05223   0.71963   0.71635   0.00000  Uiso   1.00
H535   H     0.06002   0.72350   0.52803   0.00000  Uiso   1.00
C536   C     0.05185   0.68421   0.61680   0.00000  Uiso   1.00
H537   H     0.05475   0.67605   0.71968   0.00000  Uiso   1.00
H538   H     0.06344   0.68007   0.53300   0.00000  Uiso   1.00
C539   C     0.02127   0.66883   0.57798   0.00000  Uiso   1.00
H540   H     0.00899   0.67196   0.66170   0.00000  Uiso   1.00
H541   H     0.01410   0.64641   0.56973   0.00000  Uiso   1.00
H542   H     0.01777   0.67613   0.47373   0.00000  Uiso   1.00
N543   N     0.00287   0.99700   0.75715   0.00000  Uiso   1.00
N544   N     0.33714   0.66288   0.74784   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
C1     N271    1.455   .     S
C1     C2      1.405   .     A
C1     C3      1.406   .     A
C2     C4      1.399   .     A
C2     H5      1.082   .     S
C3     C6      1.397   .     A
C3     H7      1.082   .     S
C4     C8      1.412   .     A
C4     H9      1.081   .     S
C6     C8      1.400   .     A
C6     H10     1.084   .     S
C8     N101    1.431   .     S
N11    C53     1.443   .     S
N11    C57     1.293   .     D
C12    N101    1.306   .     D
C12    H13     1.079   .     S
C12    C59     1.467   .     S
C14    C102    1.468   .     S
C14    C15     1.404   .     A
C14    N16     1.366   .     A
C15    C17     1.394   .     A
C15    H18     1.086   .     S
N16    C19     1.356   .     A
C17    C20     1.403   .     A
C17    H21     1.086   .     S
C19    C20     1.403   .     A
C19    H22     1.087   .     S
C20    C23     1.434   .     S
C23    C24     1.210   .     T
C24    C25     1.438   .     S
C25    C26     1.408   .     A
C25    C27     1.398   .     A
C26    C162    1.409   1_565 A
C26    O164    1.409   .     S
C27    C161    1.409   1_565 A
C27    H28     1.084   .     S
O29    C161    1.409   .     S
O29    C165    1.430   .     S
C30    O164    1.430   .     S
C30    H31     1.113   1_565 S
C30    H32     1.112   1_565 S
C30    C33     1.521   .     S
H31    C30     1.113   1_545 S
H32    C30     1.112   1_545 S
C33    H34     1.112   .     S
C33    H35     1.112   .     S
C33    C36     1.534   .     S
C36    H37     1.112   1_565 S
C36    H38     1.113   1_565 S
C36    C39     1.531   .     S
H37    C36     1.112   1_545 S
H38    C36     1.113   1_545 S
C39    H40     1.112   .     S
C39    H41     1.111   .     S
C39    C42     1.525   .     S
C42    H43     1.111   1_565 S
C42    H44     1.111   .     S
C42    H45     1.112   1_565 S
H43    C42     1.111   1_545 S
H45    C42     1.112   1_545 S
C46    N271    1.453   .     S
C46    C47     1.407   .     A
C46    C48     1.406   .     A
C47    C49     1.402   .     A
C47    H50     1.081   .     S
C48    C51     1.398   .     A
C48    H52     1.082   .     S
C49    C53     1.409   .     A
C49    H54     1.080   .     S
C51    C53     1.396   .     A
C51    H55     1.083   .     S
N56    C98     1.436   .     S
N56    C102    1.300   .     D
C57    H58     1.083   .     S
C57    C104    1.475   .     S
C59    C60     1.407   .     A
C59    N61     1.361   .     A
C60    C62     1.394   .     A
C60    H63     1.084   .     S
N61    C64     1.360   .     A
C62    C65     1.402   .     A
C62    H66     1.086   .     S
C64    C65     1.405   .     A
C64    H67     1.086   .     S
C65    C68     1.434   .     S
C68    C69     1.214   .     T
C69    C70     1.435   .     S
C70    C71     1.410   .     A
C70    C72     1.401   .     A
C71    C207    1.406   1_455 A
C71    O209    1.412   .     S
C72    C206    1.406   1_455 A
C72    H73     1.084   .     S
O74    C206    1.412   .     S
O74    C210    1.431   .     S
C75    O209    1.431   .     S
C75    H76     1.113   1_455 S
C75    H77     1.112   1_455 S
C75    C78     1.522   .     S
H76    C75     1.113   1_655 S
H77    C75     1.112   1_655 S
C78    H79     1.112   .     S
C78    H80     1.112   .     S
C78    C81     1.534   .     S
C81    H82     1.112   1_455 S
C81    H83     1.113   1_455 S
C81    C84     1.532   .     S
H82    C81     1.112   1_655 S
H83    C81     1.113   1_655 S
C84    H85     1.111   .     S
C84    H86     1.111   .     S
C84    C87     1.524   .     S
C87    H88     1.111   1_455 S
C87    H89     1.111   .     S
C87    H90     1.112   1_455 S
H88    C87     1.111   1_655 S
H90    C87     1.112   1_655 S
C91    N271    1.446   .     S
C91    C92     1.409   .     A
C91    C93     1.408   .     A
C92    C94     1.398   .     A
C92    H95     1.083   .     S
C93    C96     1.394   .     A
C93    H97     1.081   .     S
C94    C98     1.412   .     A
C94    H99     1.081   .     S
C96    C98     1.399   .     A
C96    H100    1.084   .     S
C102   H103    1.082   .     S
C104   C105    1.401   .     A
C104   N106    1.363   .     A
C105   C107    1.397   .     A
C105   H108    1.085   .     S
N106   C109    1.364   .     A
C107   C110    1.401   .     A
C107   H111    1.085   .     S
C109   C110    1.401   .     A
C109   H112    1.086   .     S
C110   C113    1.440   .     S
C113   C114    1.207   .     T
C114   C115    1.442   .     S
C115   C116    1.409   .     A
C115   C117    1.398   .     A
C116   C252    1.411   .     A
C116   O254    1.410   .     S
C117   C251    1.411   .     A
C117   H118    1.084   .     S
O119   C251    1.410   .     S
O119   C255    1.431   .     S
C120   O254    1.431   .     S
C120   H121    1.113   .     S
C120   H122    1.112   .     S
C120   C123    1.523   .     S
C123   H124    1.112   .     S
C123   H125    1.112   .     S
C123   C126    1.534   .     S
C126   H127    1.112   .     S
C126   H128    1.113   .     S
C126   C129    1.532   .     S
C129   H130    1.111   .     S
C129   H131    1.111   .     S
C129   C132    1.525   .     S
C132   H133    1.111   .     S
C132   H134    1.111   .     S
C132   H135    1.112   .     S
C136   N272    1.459   .     S
C136   C137    1.405   .     A
C136   C138    1.405   .     A
C137   C139    1.400   .     A
C137   H140    1.081   .     S
C138   C141    1.398   .     A
C138   H142    1.081   .     S
C139   C143    1.411   .     A
C139   H144    1.081   .     S
C141   C143    1.399   .     A
C141   H145    1.083   .     S
C143   N236    1.432   .     S
N146   C188    1.443   .     S
N146   C192    1.292   .     D
C147   N236    1.305   .     D
C147   H148    1.079   .     S
C147   C194    1.467   .     S
C149   C237    1.468   .     S
C149   C150    1.403   .     A
C149   N151    1.366   .     A
C150   C152    1.394   .     A
C150   H153    1.086   .     S
N151   C154    1.357   .     A
C152   C155    1.403   .     A
C152   H156    1.086   .     S
C154   C155    1.403   .     A
C154   H157    1.087   .     S
C155   C158    1.435   .     S
C158   C159    1.209   .     T
C159   C160    1.439   .     S
C160   C161    1.408   .     A
C160   C162    1.398   .     A
C161   C27     1.409   1_545 A
C162   C26     1.409   1_545 A
C162   H163    1.084   .     S
C165   H166    1.113   1_545 S
C165   H167    1.112   1_545 S
C165   C168    1.521   .     S
H166   C165    1.113   1_565 S
H167   C165    1.112   1_565 S
C168   H169    1.112   .     S
C168   H170    1.112   .     S
C168   C171    1.534   .     S
C171   H172    1.112   1_545 S
C171   H173    1.113   1_545 S
C171   C174    1.531   .     S
H172   C171    1.112   1_565 S
H173   C171    1.113   1_565 S
C174   H175    1.112   .     S
C174   H176    1.111   .     S
C174   C177    1.525   .     S
C177   H178    1.111   1_545 S
C177   H179    1.111   .     S
C177   H180    1.112   1_545 S
H178   C177    1.111   1_565 S
H180   C177    1.112   1_565 S
C181   N272    1.453   .     S
C181   C182    1.408   .     A
C181   C183    1.407   .     A
C182   C184    1.402   .     A
C182   H185    1.082   .     S
C183   C186    1.398   .     A
C183   H187    1.082   .     S
C184   C188    1.409   .     A
C184   H189    1.080   .     S
C186   C188    1.396   .     A
C186   H190    1.083   .     S
N191   C233    1.436   .     S
N191   C237    1.300   .     D
C192   H193    1.083   .     S
C192   C239    1.475   .     S
C194   C195    1.407   .     A
C194   N196    1.361   .     A
C195   C197    1.394   .     A
C195   H198    1.084   .     S
N196   C199    1.361   .     A
C197   C200    1.401   .     A
C197   H201    1.086   .     S
C199   C200    1.404   .     A
C199   H202    1.085   .     S
C200   C203    1.434   .     S
C203   C204    1.214   .     T
C204   C205    1.435   .     S
C205   C206    1.410   .     A
C205   C207    1.401   .     A
C206   C72     1.406   1_655 A
C207   C71     1.406   1_655 A
C207   H208    1.084   .     S
C210   H211    1.113   1_655 S
C210   H212    1.112   1_655 S
C210   C213    1.522   .     S
H211   C210    1.113   1_455 S
H212   C210    1.112   1_455 S
C213   H214    1.112   .     S
C213   H215    1.112   .     S
C213   C216    1.534   .     S
C216   H217    1.112   1_655 S
C216   H218    1.113   1_655 S
C216   C219    1.532   .     S
H217   C216    1.112   1_455 S
H218   C216    1.113   1_455 S
C219   H220    1.111   .     S
C219   H221    1.111   .     S
C219   C222    1.524   .     S
C222   H223    1.111   1_655 S
C222   H224    1.111   .     S
C222   H225    1.112   1_655 S
H223   C222    1.111   1_455 S
H225   C222    1.112   1_455 S
C226   N272    1.447   .     S
C226   C227    1.409   .     A
C226   C228    1.409   .     A
C227   C229    1.398   .     A
C227   H230    1.083   .     S
C228   C231    1.395   .     A
C228   H232    1.081   .     S
C229   C233    1.412   .     A
C229   H234    1.081   .     S
C231   C233    1.399   .     A
C231   H235    1.084   .     S
C237   H238    1.082   .     S
C239   C240    1.400   .     A
C239   N241    1.363   .     A
C240   C242    1.398   .     A
C240   H243    1.085   .     S
N241   C244    1.365   .     A
C242   C245    1.401   .     A
C242   H246    1.084   .     S
C244   C245    1.400   .     A
C244   H247    1.085   .     S
C245   C248    1.441   .     S
C248   C249    1.206   .     T
C249   C250    1.443   .     S
C250   C251    1.409   .     A
C250   C252    1.398   .     A
C252   H253    1.084   .     S
C255   H256    1.113   .     S
C255   H257    1.112   .     S
C255   C258    1.523   .     S
C258   H259    1.112   .     S
C258   H260    1.112   .     S
C258   C261    1.535   .     S
C261   H262    1.112   .     S
C261   H263    1.113   .     S
C261   C264    1.532   .     S
C264   H265    1.111   .     S
C264   H266    1.111   .     S
C264   C267    1.525   .     S
C267   H268    1.111   .     S
C267   H269    1.111   .     S
C267   H270    1.112   .     S
C273   N543    1.458   1_655 S
C273   C274    1.405   .     A
C273   C275    1.405   .     A
C274   C276    1.401   .     A
C274   H277    1.081   .     S
C275   C278    1.398   .     A
C275   H279    1.082   1_565 S
C276   C280    1.411   .     A
C276   H281    1.081   .     S
C278   C280    1.399   .     A
C278   H282    1.083   .     S
H279   C275    1.082   1_545 S
C280   N373    1.433   .     S
N283   C325    1.441   .     S
N283   C329    1.293   .     D
C284   N373    1.304   .     D
C284   H285    1.079   .     S
C284   C331    1.468   .     S
C286   C374    1.467   .     S
C286   C287    1.404   .     A
C286   N288    1.366   .     A
C287   C289    1.393   .     A
C287   H290    1.086   .     S
N288   C291    1.356   .     A
C289   C292    1.403   .     A
C289   H293    1.086   .     S
C291   C292    1.404   .     A
C291   H294    1.087   .     S
C292   C295    1.433   .     S
C295   C296    1.211   .     T
C296   C297    1.437   .     S
C297   C298    1.409   .     A
C297   C299    1.399   .     A
C298   C434    1.409   .     A
C298   O436    1.410   .     S
C299   C433    1.409   .     A
C299   H300    1.084   .     S
O301   C433    1.409   .     S
O301   C437    1.430   .     S
C302   O436    1.430   .     S
C302   H303    1.113   .     S
C302   H304    1.112   .     S
C302   C305    1.521   .     S
C305   H306    1.112   .     S
C305   H307    1.112   .     S
C305   C308    1.534   .     S
C308   H309    1.112   .     S
C308   H310    1.113   .     S
C308   C311    1.531   .     S
C311   H312    1.112   .     S
C311   H313    1.111   .     S
C311   C314    1.525   .     S
C314   H315    1.111   .     S
C314   H316    1.111   .     S
C314   H317    1.112   .     S
C318   N543    1.449   .     S
C318   C319    1.409   .     A
C318   C320    1.409   .     A
C319   C321    1.400   .     A
C319   H322    1.082   1_565 S
C320   C323    1.396   .     A
C320   H324    1.082   1_455 S
C321   C325    1.410   .     A
C321   H326    1.080   .     S
H322   C319    1.082   1_545 S
C323   C325    1.397   .     A
C323   H327    1.084   .     S
H324   C320    1.082   1_655 S
N328   C370    1.436   .     S
N328   C374    1.300   .     D
C329   H330    1.083   .     S
C329   C376    1.474   .     S
C331   C332    1.406   .     A
C331   N333    1.361   .     A
C332   C334    1.394   .     A
C332   H335    1.084   .     S
N333   C336    1.361   .     A
C334   C337    1.401   .     A
C334   H338    1.086   .     S
C336   C337    1.404   .     A
C336   H339    1.085   .     S
C337   C340    1.435   .     S
C340   C341    1.213   .     T
C341   C342    1.436   .     S
C342   C343    1.410   .     A
C342   C344    1.401   .     A
C343   C479    1.406   .     A
C343   O481    1.412   .     S
C344   C478    1.406   .     A
C344   H345    1.084   .     S
O346   C478    1.412   .     S
O346   C482    1.431   .     S
C347   O481    1.431   .     S
C347   H348    1.113   .     S
C347   H349    1.112   .     S
C347   C350    1.522   .     S
C350   H351    1.112   .     S
C350   H352    1.112   .     S
C350   C353    1.534   .     S
C353   H354    1.112   .     S
C353   H355    1.113   .     S
C353   C356    1.532   .     S
C356   H357    1.111   .     S
C356   H358    1.111   .     S
C356   C359    1.524   .     S
C359   H360    1.111   .     S
C359   H361    1.111   .     S
C359   H362    1.112   .     S
C363   N543    1.452   1_545 S
C363   C364    1.407   .     A
C363   C365    1.408   .     A
C364   C366    1.400   .     A
C364   H367    1.083   1_455 S
C365   C368    1.396   .     A
C365   H369    1.081   .     S
C366   C370    1.411   .     A
C366   H371    1.081   .     S
H367   C364    1.083   1_655 S
C368   C370    1.398   .     A
C368   H372    1.084   .     S
C374   H375    1.082   .     S
C376   C377    1.400   .     A
C376   N378    1.363   .     A
C377   C379    1.397   .     A
C377   H380    1.085   .     S
N378   C381    1.364   .     A
C379   C382    1.401   .     A
C379   H383    1.084   .     S
C381   C382    1.400   .     A
C381   H384    1.086   .     S
C382   C385    1.441   .     S
C385   C386    1.206   .     T
C386   C387    1.443   .     S
C387   C388    1.409   .     A
C387   C389    1.398   .     A
C388   C524    1.411   .     A
C388   O526    1.410   .     S
C389   C523    1.411   .     A
C389   H390    1.084   .     S
O391   C523    1.410   .     S
O391   C527    1.431   .     S
C392   O526    1.431   .     S
C392   H393    1.113   .     S
C392   H394    1.112   .     S
C392   C395    1.523   .     S
C395   H396    1.112   .     S
C395   H397    1.112   .     S
C395   C398    1.535   .     S
C398   H399    1.112   .     S
C398   H400    1.113   .     S
C398   C401    1.532   .     S
C401   H402    1.111   .     S
C401   H403    1.111   .     S
C401   C404    1.525   .     S
C404   H405    1.111   .     S
C404   H406    1.111   .     S
C404   H407    1.112   .     S
C408   N544    1.456   .     S
C408   C409    1.404   .     A
C408   C410    1.406   .     A
C409   C411    1.399   .     A
C409   H412    1.082   .     S
C410   C413    1.397   .     A
C410   H414    1.081   .     S
C411   C415    1.412   .     A
C411   H416    1.081   .     S
C413   C415    1.400   .     A
C413   H417    1.084   .     S
C415   N508    1.431   .     S
N418   C460    1.445   .     S
N418   C464    1.292   .     D
C419   N508    1.307   .     D
C419   H420    1.079   .     S
C419   C466    1.466   .     S
C421   C509    1.469   .     S
C421   C422    1.403   .     A
C421   N423    1.366   .     A
C422   C424    1.395   .     A
C422   H425    1.086   .     S
N423   C426    1.358   .     A
C424   C427    1.403   .     A
C424   H428    1.086   .     S
C426   C427    1.402   .     A
C426   H429    1.087   .     S
C427   C430    1.436   .     S
C430   C431    1.208   .     T
C431   C432    1.439   .     S
C432   C433    1.408   .     A
C432   C434    1.398   .     A
C434   H435    1.084   .     S
C437   H438    1.113   .     S
C437   H439    1.112   .     S
C437   C440    1.521   .     S
C440   H441    1.112   .     S
C440   H442    1.112   .     S
C440   C443    1.534   .     S
C443   H444    1.112   .     S
C443   H445    1.113   .     S
C443   C446    1.532   .     S
C446   H447    1.112   .     S
C446   H448    1.111   .     S
C446   C449    1.525   .     S
C449   H450    1.111   .     S
C449   H451    1.111   .     S
C449   H452    1.112   .     S
C453   N544    1.456   .     S
C453   C454    1.406   .     A
C453   C455    1.404   .     A
C454   C456    1.404   .     A
C454   H457    1.081   .     S
C455   C458    1.399   .     A
C455   H459    1.081   .     S
C456   C460    1.408   .     A
C456   H461    1.079   .     S
C458   C460    1.395   .     A
C458   H462    1.083   .     S
N463   C505    1.436   .     S
N463   C509    1.299   .     D
C464   H465    1.083   .     S
C464   C511    1.476   .     S
C466   C467    1.407   .     A
C466   N468    1.361   .     A
C467   C469    1.394   .     A
C467   H470    1.084   .     S
N468   C471    1.360   .     A
C469   C472    1.402   .     A
C469   H473    1.086   .     S
C471   C472    1.405   .     A
C471   H474    1.086   .     S
C472   C475    1.434   .     S
C475   C476    1.214   .     T
C476   C477    1.435   .     S
C477   C478    1.410   .     A
C477   C479    1.401   .     A
C479   H480    1.084   .     S
C482   H483    1.113   .     S
C482   H484    1.112   .     S
C482   C485    1.522   .     S
C485   H486    1.112   .     S
C485   H487    1.112   .     S
C485   C488    1.534   .     S
C488   H489    1.112   .     S
C488   H490    1.113   .     S
C488   C491    1.532   .     S
C491   H492    1.111   .     S
C491   H493    1.111   .     S
C491   C494    1.524   .     S
C494   H495    1.111   .     S
C494   H496    1.111   .     S
C494   H497    1.112   .     S
C498   N544    1.442   .     S
C498   C499    1.410   .     A
C498   C500    1.409   .     A
C499   C501    1.397   .     A
C499   H502    1.084   .     S
C500   C503    1.393   .     A
C500   H504    1.082   .     S
C501   C505    1.412   .     A
C501   H506    1.081   .     S
C503   C505    1.399   .     A
C503   H507    1.084   .     S
C509   H510    1.082   .     S
C511   C512    1.401   .     A
C511   N513    1.363   .     A
C512   C514    1.397   .     A
C512   H515    1.085   .     S
N513   C516    1.364   .     A
C514   C517    1.401   .     A
C514   H518    1.085   .     S
C516   C517    1.401   .     A
C516   H519    1.086   .     S
C517   C520    1.440   .     S
C520   C521    1.207   .     T
C521   C522    1.442   .     S
C522   C523    1.409   .     A
C522   C524    1.398   .     A
C524   H525    1.084   .     S
C527   H528    1.113   .     S
C527   H529    1.112   .     S
C527   C530    1.523   .     S
C530   H531    1.112   .     S
C530   H532    1.112   .     S
C530   C533    1.534   .     S
C533   H534    1.112   .     S
C533   H535    1.113   .     S
C533   C536    1.532   .     S
C536   H537    1.111   .     S
C536   H538    1.111   .     S
C536   C539    1.525   .     S
C539   H540    1.111   .     S
C539   H541    1.111   .     S
C539   H542    1.112   .     S
N543   C273    1.458   1_455 S
N543   C363    1.452   1_565 S
