data_CLNF-LIFM3_Demetal_Yi
_audit_creation_date              2023-07-05
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P3'
_symmetry_Int_Tables_number       143
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
_cell_length_a                    75.9102
_cell_length_b                    75.9102
_cell_length_c                    4.1215
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
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
C1     C     0.42096   0.59473   1.29124   0.00000  Uani   1.00
C2     C     0.39937   0.58313   1.28141   0.00000  Uani   1.00
O3     O     0.26808   0.52354   1.56274   0.00000  Uani   1.00
C4     C     0.46818   0.72444   1.52267   0.00000  Uani   1.00
C5     C     0.44960   0.71195   1.36056   0.00000  Uani   1.00
C6     C     0.44219   0.69105   1.32660   0.00000  Uani   1.00
C7     C     0.45307   0.68204   1.45347   0.00000  Uani   1.00
C8     C     0.47186   0.69452   1.60214   0.00000  Uani   1.00
C9     C     0.47927   0.71543   1.63657   0.00000  Uani   1.00
N10    N     0.44552   0.66045   1.42904   0.00000  Uani   1.00
C11    C     0.42622   0.64705   1.42966   0.00000  Uani   1.00
C12    C     0.41813   0.62502   1.38670   0.00000  Uani   1.00
C13    C     0.43022   0.61596   1.34779   0.00000  Uani   1.00
C14    C     0.38785   0.59278   1.33252   0.00000  Uani   1.00
N15    N     0.39765   0.61315   1.37957   0.00000  Uani   1.00
C16    C     0.36537   0.58242   1.34069   0.00000  Uani   1.00
N17    N     0.35345   0.56279   1.35042   0.00000  Uani   1.00
C18    C     0.33171   0.55351   1.39734   0.00000  Uani   1.00
C19    C     0.31859   0.53434   1.26378   0.00000  Uani   1.00
C20    C     0.29753   0.52489   1.31150   0.00000  Uani   1.00
C21    C     0.28903   0.53455   1.48892   0.00000  Uani   1.00
C22    C     0.30214   0.55350   1.63226   0.00000  Uani   1.00
C23    C     0.32320   0.56291   1.58610   0.00000  Uani   1.00
O24    O     0.41112   0.55496   1.54303   0.05331  Uani   1.00
C25    C     0.46077   0.56958   1.12994   0.03846  Uani   1.00
C26    C     0.42911   0.56593   1.35874   0.04099  Uani   1.00
C27    C     0.44257   0.55841   1.30194   0.04122  Uani   1.00
H28    H     0.43920   0.54371   1.39214   0.04900  Uiso   1.00
C29    C     0.40538   0.53473   1.64425   0.06584  Uani   1.00
H30    H     0.41704   0.53516   1.81165   0.07900  Uiso   1.00
H31    H     0.40391   0.52503   1.43234   0.07900  Uiso   1.00
C32    C     0.31632   0.47920   1.98244   0.08513  Uani   1.00
H33    H     0.31044   0.46293   2.04103   0.12800  Uiso   0.77
H34    H     0.30603   0.48026   1.80164   0.12800  Uiso   0.23
H35    H     0.31626   0.48727   2.20655   0.12800  Uiso   0.23
C36    C     0.38526   0.52521   1.82702   0.08411  Uani   1.00
H37    H     0.38656   0.53592   2.01966   0.10100  Uiso   1.00
H38    H     0.38270   0.51077   1.93698   0.10100  Uiso   1.00
C39    C     0.33783   0.48849   1.84574   0.06794  Uani   0.77
H40    H     0.33718   0.48057   1.61577   0.08100  Uiso   0.77
H41    H     0.34743   0.48583   2.01897   0.08100  Uiso   0.77
C42    C     0.34694   0.51137   1.78431   0.06387  Uani   0.77
H43    H     0.34888   0.51946   2.01628   0.07600  Uiso   0.77
H44    H     0.33615   0.51368   1.63275   0.07600  Uiso   0.77
C45    C     0.36735   0.52084   1.60606   0.10268  Uani   1.00
H46    H     0.36636   0.51043   1.41084   0.12400  Uiso   1.00
H47    H     0.37011   0.53540   1.49802   0.12400  Uiso   1.00
O48    O     0.48399   0.59932   0.82322   0.05331  Uani   1.00
C49    C     0.43409   0.58527   1.23340   0.03846  Uani   1.00
C50    C     0.46580   0.58873   1.00346   0.04099  Uani   1.00
C51    C     0.45223   0.59621   1.05322   0.04122  Uani   1.00
H52    H     0.45555   0.61059   0.94890   0.04900  Uiso   1.00
C53    C     0.49051   0.61968   0.72047   0.06584  Uani   1.00
H54    H     0.49233   0.62954   0.93177   0.07900  Uiso   1.00
H55    H     0.47918   0.61975   0.55100   0.07900  Uiso   1.00
C56    C     0.58038   0.66871   0.37801   0.08513  Uani   1.00
H57    H     0.57979   0.66019   0.15589   0.12800  Uiso   0.77
H58    H     0.59011   0.66692   0.56098   0.12800  Uiso   0.23
H59    H     0.58733   0.68509   0.31618   0.12800  Uiso   0.23
C60    C     0.51071   0.62830   0.53935   0.08411  Uani   1.00
H61    H     0.51470   0.64350   0.44231   0.10100  Uiso   1.00
H62    H     0.50847   0.61793   0.33639   0.10100  Uiso   1.00
C63    C     0.55903   0.66094   0.51324   0.06794  Uani   0.77
H64    H     0.55016   0.66447   0.33790   0.08100  Uiso   0.77
H65    H     0.56030   0.66927   0.74149   0.08100  Uiso   0.77
C66    C     0.54831   0.63794   0.57905   0.06387  Uani   0.77
H67    H     0.55829   0.63476   0.73632   0.07600  Uiso   0.77
H68    H     0.54607   0.62937   0.35035   0.07600  Uiso   0.77
C69    C     0.52794   0.63012   0.75577   0.10268  Uani   1.00
H70    H     0.52349   0.61487   0.85705   0.12400  Uiso   1.00
H71    H     0.53014   0.64064   0.95655   0.12400  Uiso   1.00
O72    O     0.48358   0.50172   1.27043   0.05331  Uani   1.00
C73    C     0.53315   0.51116   0.91208   0.03846  Uani   1.00
C74    C     0.50243   0.51095   1.10646   0.04099  Uani   1.00
C75    C     0.51399   0.50121   1.06214   0.04122  Uani   1.00
H76    H     0.50836   0.48583   1.14604   0.04900  Uiso   1.00
C77    C     0.47445   0.48082   1.36488   0.06584  Uani   1.00
H78    H     0.48456   0.47882   1.53777   0.07900  Uiso   1.00
H79    H     0.47168   0.47095   1.14968   0.07900  Uiso   1.00
C80    C     0.38505   0.44871   1.71128   0.08513  Uani   1.00
H81    H     0.37471   0.43251   1.77525   0.12800  Uiso   0.77
H82    H     0.37737   0.45341   1.53004   0.12800  Uiso   0.23
H83    H     0.38815   0.45812   1.93263   0.12800  Uiso   0.23
C84    C     0.45432   0.47439   1.53825   0.08411  Uani   1.00
H85    H     0.45790   0.48422   1.75214   0.10100  Uiso   1.00
H86    H     0.44761   0.45834   1.61915   0.10100  Uiso   1.00
C87    C     0.40481   0.45126   1.57154   0.06794  Uani   0.77
H88    H     0.40124   0.44236   1.34318   0.08100  Uiso   0.77
H89    H     0.41135   0.44485   1.74384   0.08100  Uiso   0.77
C90    C     0.42010   0.47376   1.50450   0.06387  Uani   0.77
H91    H     0.42447   0.48271   1.73268   0.07600  Uiso   0.77
H92    H     0.41260   0.48006   1.34879   0.07600  Uiso   0.77
C93    C     0.43910   0.47675   1.32467   0.10268  Uani   1.00
H94    H     0.43432   0.46552   1.12599   0.12400  Uiso   1.00
H95    H     0.44668   0.49234   1.22077   0.12400  Uiso   1.00
O96    O     0.55997   0.54053   0.63944   0.05331  Uani   1.00
C97    C     0.51020   0.53103   0.99230   0.03846  Uani   1.00
C98    C     0.54106   0.53132   0.80147   0.04099  Uani   1.00
C99    C     0.52945   0.54108   0.84485   0.04122  Uani   1.00
H100   H     0.53497   0.55640   0.75857   0.04900  Uiso   1.00
C101   C     0.56881   0.56125   0.53741   0.06584  Uani   1.00
H102   H     0.57160   0.57140   0.74882   0.07900  Uiso   1.00
H103   H     0.55849   0.56284   0.36389   0.07900  Uiso   1.00
C104   C     0.65866   0.59933   0.20205   0.08513  Uani   1.00
H105   H     0.65661   0.59034  -0.02113   0.12800  Uiso   0.77
H106   H     0.66714   0.59563   0.38349   0.12800  Uiso   0.23
H107   H     0.66778   0.61576   0.14171   0.12800  Uiso   0.23
C108   C     0.58882   0.56765   0.36118   0.08411  Uani   1.00
H109   H     0.59482   0.58333   0.26656   0.10100  Uiso   1.00
H110   H     0.58536   0.55704   0.15707   0.10100  Uiso   1.00
C111   C     0.63809   0.59464   0.33872   0.06794  Uani   0.77
H112   H     0.63062   0.59995   0.16427   0.08100  Uiso   0.77
H113   H     0.64070   0.60338   0.56709   0.08100  Uiso   0.77
C114   C     0.62450   0.57178   0.40464   0.06387  Uani   0.77
H115   H     0.63296   0.56669   0.56311   0.07600  Uiso   0.77
H116   H     0.62107   0.56294   0.17609   0.07600  Uiso   0.77
C117   C     0.60471   0.56683   0.57978   0.10268  Uani   1.00
H118   H     0.59816   0.55125   0.68184   0.12400  Uiso   1.00
H119   H     0.60841   0.57781   0.77964   0.12400  Uiso   1.00
C120   C     0.49429   0.57025   1.19102   0.03688  Uani   1.00
C121   C     0.47406   0.56049   1.07974   0.03509  Uani   1.00
C122   C     0.46605   0.54125   0.93515   0.03787  Uani   1.00
H123   H     0.45049   0.53324   0.84987   0.04500  Uiso   1.00
C124   C     0.47797   0.53207   0.90005   0.03688  Uani   1.00
C125   C     0.49799   0.54149   1.01822   0.03509  Uani   1.00
C126   C     0.50615   0.56087   1.16023   0.03787  Uani   1.00
H127   H     0.52155   0.56853   1.25397   0.04500  Uiso   1.00
H128   H     0.50071   0.58481   1.31107   0.00000  Uiso   1.00
H129   H     0.47153   0.51760   0.77893   0.00000  Uiso   1.00
O130   O     0.55038   0.43842   1.08137   0.05331  Uani   1.00
C131   C     0.59752   0.44448   0.66948   0.03846  Uani   1.00
C132   C     0.56861   0.44660   0.90116   0.04099  Uani   1.00
C133   C     0.57941   0.43610   0.85240   0.04122  Uani   1.00
H134   H     0.57386   0.42123   0.95786   0.04900  Uiso   1.00
C135   C     0.54062   0.41751   1.17800   0.06584  Uani   1.00
H136   H     0.55058   0.41510   1.34795   0.07900  Uiso   1.00
H137   H     0.53730   0.40745   0.96368   0.07900  Uiso   1.00
C138   C     0.45148   0.38459   1.52520   0.08513  Uani   1.00
H139   H     0.44158   0.36831   1.58881   0.12800  Uiso   0.77
H140   H     0.44348   0.38888   1.34355   0.12800  Uiso   0.23
H141   H     0.45422   0.39391   1.74676   0.12800  Uiso   0.23
C142   C     0.52082   0.41181   1.35591   0.08411  Uani   1.00
H143   H     0.52475   0.42198   1.56659   0.10100  Uiso   1.00
H144   H     0.51397   0.39586   1.44213   0.10100  Uiso   1.00
C145   C     0.47154   0.38789   1.38641   0.06794  Uani   0.77
H146   H     0.46829   0.37908   1.15753   0.08100  Uiso   0.77
H147   H     0.47834   0.38177   1.55904   0.08100  Uiso   0.77
C148   C     0.48633   0.41054   1.32097   0.06387  Uani   0.77
H149   H     0.49043   0.41942   1.54979   0.07600  Uiso   0.77
H150   H     0.47855   0.41652   1.16498   0.07600  Uiso   0.77
C151   C     0.50559   0.41414   1.14237   0.10268  Uani   1.00
H152   H     0.50107   0.40314   0.94082   0.12400  Uiso   1.00
H153   H     0.51308   0.42983   1.04230   0.12400  Uiso   1.00
O154   O     0.62363   0.47283   0.35976   0.05331  Uani   1.00
C155   C     0.57648   0.46627   0.77157   0.03846  Uani   1.00
C156   C     0.60554   0.46442   0.54425   0.04099  Uani   1.00
C157   C     0.59483   0.47503   0.59943   0.04122  Uani   1.00
H158   H     0.60036   0.49014   0.50410   0.04900  Uiso   1.00
C159   C     0.63263   0.49362   0.25935   0.06584  Uani   1.00
H160   H     0.63576   0.50379   0.47155   0.07900  Uiso   1.00
H161   H     0.62222   0.49541   0.09104   0.07900  Uiso   1.00
C162   C     0.72260   0.53544  -0.07497   0.08513  Uani   1.00
H163   H     0.72083   0.52666  -0.29970   0.12800  Uiso   0.77
H164   H     0.73139   0.53200   0.10432   0.12800  Uiso   0.23
H165   H     0.73126   0.55192  -0.13288   0.12800  Uiso   0.23
C166   C     0.65240   0.50000   0.07825   0.08411  Uani   1.00
H167   H     0.65763   0.51522  -0.03020   0.10100  Uiso   1.00
H168   H     0.64913   0.48869  -0.11516   0.10100  Uiso   1.00
C169   C     0.70183   0.52995   0.06378   0.06794  Uani   0.77
H170   H     0.69398   0.53501  -0.10745   0.08100  Uiso   0.77
H171   H     0.70417   0.53835   0.29508   0.08100  Uiso   0.77
C172   C     0.68892   0.50696   0.12252   0.06387  Uani   0.77
H173   H     0.69782   0.50203   0.27329   0.07600  Uiso   0.77
H174   H     0.68550   0.49868  -0.11062   0.07600  Uiso   0.77
C175   C     0.66900   0.50096   0.30008   0.10268  Uani   1.00
H176   H     0.66352   0.48569   0.40784   0.12400  Uiso   1.00
H177   H     0.67205   0.51209   0.49529   0.12400  Uiso   1.00
C178   C     0.56461   0.50813   0.98508   0.03688  Uani   1.00
C179   C     0.54458   0.50000   0.87042   0.03509  Uani   1.00
C180   C     0.53517   0.48072   0.72354   0.03787  Uani   1.00
H181   H     0.51981   0.47408   0.63102   0.04500  Uiso   1.00
C182   C     0.54555   0.46989   0.69089   0.03688  Uani   1.00
C183   C     0.56547   0.47788   0.80841   0.03509  Uani   1.00
C184   C     0.57501   0.49727   0.95210   0.03787  Uani   1.00
H185   H     0.59042   0.50391   1.04251   0.04500  Uiso   1.00
H186   H     0.57209   0.52269   1.10617   0.00000  Uiso   1.00
H187   H     0.53812   0.45544   0.56823   0.00000  Uiso   1.00
O188   O     0.52257   0.27952   0.41874   0.00000  Uani   1.00
C189   C     0.60717   0.43160   0.60608   0.00000  Uani   1.00
C190   C     0.62854   0.43965   0.61714   0.00000  Uani   1.00
C191   C     0.53588   0.30078   0.41961   0.00000  Uani   1.00
C192   C     0.55457   0.31027   0.58638   0.00000  Uani   1.00
C193   C     0.56637   0.33149   0.59869   0.00000  Uani   1.00
C194   C     0.55969   0.34376   0.44718   0.00000  Uani   1.00
C195   C     0.54078   0.33433   0.29128   0.00000  Uani   1.00
C196   C     0.52905   0.31307   0.27699   0.00000  Uani   1.00
N197   N     0.57144   0.36567   0.46000   0.00000  Uani   1.00
C198   C     0.59119   0.37573   0.47295   0.00000  Uani   1.00
C199   C     0.60319   0.39804   0.50969   0.00000  Uani   1.00
C200   C     0.59457   0.41051   0.54644   0.00000  Uani   1.00
C201   C     0.63658   0.42665   0.56700   0.00000  Uani   1.00
N202   N     0.62366   0.40654   0.51956   0.00000  Uani   1.00
C203   C     0.65849   0.43319   0.56379   0.00000  Uani   1.00
N204   N     0.67305   0.45206   0.56111   0.00000  Uani   1.00
C205   C     0.69423   0.45782   0.52577   0.00000  Uani   1.00
C206   C     0.70931   0.47604   0.66265   0.00000  Uani   1.00
C207   C     0.72992   0.48207   0.63001   0.00000  Uani   1.00
C208   C     0.73596   0.46988   0.46379   0.00000  Uani   1.00
C209   C     0.72094   0.45186   0.31689   0.00000  Uani   1.00
C210   C     0.70031   0.44587   0.34761   0.00000  Uani   1.00
H211   H     0.39164   0.56709   1.22678   0.00000  Uiso   1.00
H212   H     0.44088   0.71814   1.25368   0.00000  Uiso   1.00
H213   H     0.42812   0.68205   1.19526   0.00000  Uiso   1.00
H214   H     0.48061   0.68797   1.69713   0.00000  Uiso   1.00
H215   H     0.49373   0.72472   1.75663   0.00000  Uiso   1.00
H216   H     0.44661   0.62534   1.36128   0.00000  Uiso   1.00
H217   H     0.32458   0.52673   1.11940   0.00000  Uiso   1.00
H218   H     0.28775   0.50995   1.20965   0.00000  Uiso   1.00
H219   H     0.29609   0.56073   1.78642   0.00000  Uiso   1.00
H220   H     0.33280   0.57722   1.70780   0.00000  Uiso   1.00
H221   H     0.63868   0.45547   0.67300   0.00000  Uiso   1.00
H222   H     0.55990   0.30141   0.71415   0.00000  Uiso   1.00
H223   H     0.58039   0.33824   0.73614   0.00000  Uiso   1.00
H224   H     0.53519   0.34346   0.17825   0.00000  Uiso   1.00
H225   H     0.51446   0.30607   0.15519   0.00000  Uiso   1.00
H226   H     0.57821   0.40380   0.53215   0.00000  Uiso   1.00
H227   H     0.70520   0.48550   0.79920   0.00000  Uiso   1.00
H228   H     0.74129   0.49629   0.73681   0.00000  Uiso   1.00
H229   H     0.72514   0.44263   0.17313   0.00000  Uiso   1.00
H230   H     0.68926   0.43222   0.22371   0.00000  Uiso   1.00
H231   H     0.41511   0.65189   1.46278   0.00000  Uiso   1.00
H232   H     0.35889   0.59229   1.35260   0.00000  Uiso   1.00
H233   H     0.59964   0.36772   0.45846   0.00000  Uiso   1.00
H234   H     0.66214   0.42110   0.55340   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     C2      1.421   .     A
C1     C13     1.419   .     A
C1     C49     1.510   .     S
C2     C14     1.410   .     A
C2     H211    1.078   .     S
O3     C21     1.411   .     S
O3     C4      1.338   3_565 A
C4     C5      1.413   .     A
C4     C9      1.404   .     A
C4     O3      1.338   2_665 A
C5     C6      1.400   .     A
C5     H212    1.079   .     S
C6     C7      1.410   .     A
C6     H213    1.082   .     S
C7     C8      1.399   .     A
C7     N10     1.444   .     S
C8     C9      1.401   .     A
C8     H214    1.083   .     S
C9     H215    1.083   .     S
N10    C11     1.300   .     D
C11    C12     1.476   .     S
C11    H231    1.084   .     S
C12    C13     1.405   .     A
C12    N15     1.352   .     A
C13    H216    1.083   .     S
C14    N15     1.353   .     A
C14    C16     1.479   .     S
C16    N17     1.301   .     D
C16    H232    1.084   .     S
N17    C18     1.447   .     S
C18    C19     1.401   .     A
C18    C23     1.412   .     A
C19    C20     1.401   .     A
C19    H217    1.075   .     S
C20    C21     1.401   .     A
C20    H218    1.083   .     S
C21    C22     1.406   .     A
C22    C23     1.400   .     A
C22    H219    1.081   .     S
C23    H220    1.082   .     S
O24    C26     1.414   .     S
O24    C29     1.433   .     S
C25    C27     1.399   .     A
C25    C50     1.406   .     A
C25    C121    1.494   .     S
C26    C27     1.417   .     A
C26    C49     1.418   .     A
C27    H28     1.078   .     S
C29    H30     1.110   .     S
C29    H31     1.111   .     S
C29    C36     1.523   .     S
C32    H33     1.110   .     S
C32    H34     1.111   .     S
C32    H35     1.109   .     S
C32    C39     1.526   .     S
C36    H37     1.105   .     S
C36    H38     1.110   .     S
C36    C45     1.528   .     S
C39    H40     1.110   .     S
C39    H41     1.109   .     S
C39    C42     1.535   .     S
C42    H43     1.106   .     S
C42    H44     1.111   .     S
C42    C45     1.531   .     S
C45    H46     1.104   .     S
C45    H47     1.110   .     S
O48    C50     1.412   .     S
O48    C53     1.431   .     S
C49    C51     1.412   .     A
C50    C51     1.418   .     A
C51    H52     1.079   .     S
C53    H54     1.111   .     S
C53    H55     1.110   .     S
C53    C60     1.527   .     S
C56    H57     1.109   .     S
C56    H58     1.110   .     S
C56    H59     1.110   .     S
C56    C63     1.526   .     S
C60    H61     1.111   .     S
C60    H62     1.102   .     S
C60    C69     1.531   .     S
C63    H64     1.109   .     S
C63    H65     1.111   .     S
C63    C66     1.537   .     S
C66    H67     1.112   .     S
C66    H68     1.109   .     S
C66    C69     1.535   .     S
C69    H70     1.112   .     S
C69    H71     1.103   .     S
O72    C74     1.412   .     S
O72    C77     1.431   .     S
C73    C75     1.403   .     A
C73    C98     1.411   .     A
C73    C179    1.495   .     S
C74    C75     1.414   .     A
C74    C97     1.412   .     A
C75    H76     1.080   .     S
C77    H78     1.112   .     S
C77    H79     1.111   .     S
C77    C84     1.529   .     S
C80    H81     1.110   .     S
C80    H82     1.111   .     S
C80    H83     1.109   .     S
C80    C87     1.526   .     S
C84    H85     1.098   .     S
C84    H86     1.111   .     S
C84    C93     1.533   .     S
C87    H88     1.111   .     S
C87    H89     1.108   .     S
C87    C90     1.536   .     S
C90    H91     1.109   .     S
C90    H92     1.112   .     S
C90    C93     1.534   .     S
C93    H94     1.104   .     S
C93    H95     1.111   .     S
O96    C98     1.411   .     S
O96    C101    1.430   .     S
C97    C99     1.404   .     A
C97    C125    1.496   .     S
C98    C99     1.418   .     A
C99    H100    1.081   .     S
C101   H102    1.111   .     S
C101   H103    1.111   .     S
C101   C108    1.527   .     S
C104   H105    1.109   .     S
C104   H106    1.110   .     S
C104   H107    1.110   .     S
C104   C111    1.526   .     S
C108   H109    1.111   .     S
C108   H110    1.102   .     S
C108   C117    1.532   .     S
C111   H112    1.108   .     S
C111   H113    1.111   .     S
C111   C114    1.536   .     S
C114   H115    1.112   .     S
C114   H116    1.109   .     S
C114   C117    1.534   .     S
C117   H118    1.112   .     S
C117   H119    1.104   .     S
C120   C121    1.407   .     A
C120   C126    1.406   .     A
C120   H128    1.079   .     S
C121   C122    1.404   .     A
C122   H123    1.082   .     S
C122   C124    1.398   .     A
C124   C125    1.404   .     A
C124   H129    1.076   .     S
C125   C126    1.407   .     A
C126   H127    1.083   .     S
O130   C132    1.412   .     S
O130   C135    1.432   .     S
C131   C133    1.410   .     A
C131   C156    1.417   .     A
C131   C189    1.509   .     S
C132   C133    1.415   .     A
C132   C155    1.407   .     A
C133   H134    1.079   .     S
C135   H136    1.111   .     S
C135   H137    1.111   .     S
C135   C142    1.528   .     S
C138   H139    1.110   .     S
C138   H140    1.110   .     S
C138   H141    1.109   .     S
C138   C145    1.526   .     S
C142   H143    1.099   .     S
C142   H144    1.110   .     S
C142   C151    1.532   .     S
C145   H146    1.110   .     S
C145   H147    1.108   .     S
C145   C148    1.536   .     S
C148   H149    1.109   .     S
C148   H150    1.112   .     S
C148   C151    1.534   .     S
C151   H152    1.104   .     S
C151   H153    1.111   .     S
O154   C156    1.412   .     S
O154   C159    1.432   .     S
C155   C157    1.400   .     A
C155   C183    1.494   .     S
C156   C157    1.419   .     A
C157   H158    1.079   .     S
C159   H160    1.111   .     S
C159   H161    1.110   .     S
C159   C166    1.522   .     S
C162   H163    1.109   .     S
C162   H164    1.111   .     S
C162   H165    1.110   .     S
C162   C169    1.526   .     S
C166   H167    1.111   .     S
C166   H168    1.105   .     S
C166   C175    1.529   .     S
C169   H170    1.109   .     S
C169   H171    1.111   .     S
C169   C172    1.535   .     S
C172   H173    1.111   .     S
C172   H174    1.106   .     S
C172   C175    1.530   .     S
C175   H176    1.110   .     S
C175   H177    1.104   .     S
C178   C179    1.407   .     A
C178   C184    1.404   .     A
C178   H186    1.079   .     S
C179   C180    1.405   .     A
C180   H181    1.083   .     S
C180   C182    1.400   .     A
C182   C183    1.404   .     A
C182   H187    1.077   .     S
C183   C184    1.406   .     A
C184   H185    1.082   .     S
O188   C191    1.412   .     S
O188   C208    1.410   2_655 S
C189   C190    1.420   .     A
C189   C200    1.417   .     A
C190   C201    1.411   .     A
C190   H221    1.079   .     S
C191   C192    1.408   .     A
C191   C196    1.403   .     A
C192   C193    1.399   .     A
C192   H222    1.079   .     S
C193   C194    1.410   .     A
C193   H223    1.082   .     S
C194   C195    1.400   .     A
C194   N197    1.442   .     S
C195   C196    1.401   .     A
C195   H224    1.083   .     S
C196   H225    1.083   .     S
N197   C198    1.300   .     D
C198   C199    1.476   .     S
C198   H233    1.084   .     S
C199   C200    1.403   .     A
C199   N202    1.353   .     A
C200   H226    1.083   .     S
C201   N202    1.354   .     A
C201   C203    1.479   .     S
C203   N204    1.300   .     D
C203   H234    1.084   .     S
N204   C205    1.447   .     S
C205   C206    1.400   .     A
C205   C210    1.412   .     A
C206   C207    1.399   .     A
C206   H227    1.075   .     S
C207   C208    1.400   .     A
C207   H228    1.083   .     S
C208   C209    1.406   .     A
C208   O188    1.410   3_665 S
C209   C210    1.401   .     A
C209   H229    1.080   .     S
C210   H230    1.082   .     S
