data_CLNF-LIFM2_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                    61.2600
_cell_length_b                    61.2600
_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
O1     O     0.48802   0.25779   1.26041   0.00000  Uani   1.00
C2     C     0.58081   0.44629   1.26905   0.00000  Uani   1.00
C3     C     0.60768   0.45860   1.28835   0.00000  Uani   1.00
C4     C     0.50318   0.28423   1.28552   0.00000  Uani   1.00
C5     C     0.52492   0.29639   1.48216   0.00000  Uani   1.00
C6     C     0.53832   0.32280   1.50827   0.00000  Uani   1.00
C7     C     0.52972   0.33745   1.34759   0.00000  Uani   1.00
C8     C     0.50729   0.32514   1.16904   0.00000  Uani   1.00
C9     C     0.49424   0.29892   1.13825   0.00000  Uani   1.00
N10    N     0.54302   0.36460   1.35754   0.00000  Uani   1.00
C11    C     0.56690   0.37894   1.41997   0.00000  Uani   1.00
C12    C     0.57983   0.40670   1.39186   0.00000  Uani   1.00
C13    C     0.56715   0.41992   1.32642   0.00000  Uani   1.00
C14    C     0.61973   0.44465   1.35942   0.00000  Uani   1.00
N15    N     0.60533   0.41946   1.40806   0.00000  Uani   1.00
C16    C     0.64751   0.45508   1.37615   0.00000  Uani   1.00
N17    N     0.66457   0.47757   1.28050   0.00000  Uani   1.00
C18    C     0.69114   0.48552   1.27182   0.00000  Uani   1.00
C19    C     0.70911   0.51078   1.32442   0.00000  Uani   1.00
C20    C     0.73483   0.51879   1.32908   0.00000  Uani   1.00
C21    C     0.74346   0.50192   1.27114   0.00000  Uani   1.00
C22    C     0.72560   0.47676   1.19501   0.00000  Uani   1.00
C23    C     0.69975   0.46857   1.20127   0.00000  Uani   1.00
C24    C     0.41470   0.54734   0.63169   0.00000  Uani   1.00
C25    C     0.38771   0.53415   0.64747   0.00000  Uani   1.00
O26    O     0.22964   0.49752   0.23188   0.00000  Uani   1.00
C27    C     0.48860   0.70742   0.28692   0.00000  Uani   1.00
C28    C     0.46719   0.69582   0.48971   0.00000  Uani   1.00
C29    C     0.45389   0.66957   0.52835   0.00000  Uani   1.00
C30    C     0.46219   0.65444   0.37585   0.00000  Uani   1.00
C31    C     0.48423   0.66614   0.19183   0.00000  Uani   1.00
C32    C     0.49705   0.69218   0.14498   0.00000  Uani   1.00
N33    N     0.44941   0.62746   0.41351   0.00000  Uani   1.00
C34    C     0.42546   0.61338   0.47207   0.00000  Uani   1.00
C35    C     0.41338   0.58584   0.51730   0.00000  Uani   1.00
C36    C     0.42702   0.57328   0.55034   0.00000  Uani   1.00
C37    C     0.37447   0.54757   0.60662   0.00000  Uani   1.00
N38    N     0.38800   0.57269   0.54938   0.00000  Uani   1.00
C39    C     0.34688   0.53775   0.65026   0.00000  Uani   1.00
N40    N     0.32858   0.51663   0.52997   0.00000  Uani   1.00
C41    C     0.30305   0.51230   0.48438   0.00000  Uani   1.00
C42    C     0.28160   0.48764   0.49227   0.00000  Uani   1.00
C43    C     0.25760   0.48388   0.43181   0.00000  Uani   1.00
C44    C     0.25387   0.50383   0.34395   0.00000  Uani   1.00
C45    C     0.27512   0.52798   0.30902   0.00000  Uani   1.00
C46    C     0.29921   0.53226   0.38715   0.00000  Uani   1.00
O47    O     0.40484   0.49491   0.47541   0.05331  Uani   1.00
C48    C     0.46764   0.52156   0.88859   0.03846  Uani   1.00
C49    C     0.42696   0.51200   0.64504   0.04099  Uani   1.00
C50    C     0.44514   0.50515   0.73384   0.04122  Uani   1.00
H51    H     0.44245   0.48681   0.67861   0.04900  Uiso   1.00
C52    C     0.40138   0.47030   0.40129   0.06584  Uani   1.00
H53    H     0.40215   0.46057   0.62336   0.07900  Uiso   1.00
H54    H     0.41660   0.47253   0.23507   0.07900  Uiso   1.00
C55    C     0.30677   0.46470  -0.00949   0.08513  Uani   1.00
H56    H     0.28635   0.45073  -0.02705   0.12800  Uiso   0.77
H57    H     0.31517   0.47210  -0.25214   0.12800  Uiso   0.23
H58    H     0.30966   0.48148   0.12775   0.12800  Uiso   0.23
C59    C     0.37617   0.45290   0.23549   0.08411  Uani   1.00
H60    H     0.36140   0.43951   0.40170   0.10100  Uiso   1.00
H61    H     0.37918   0.44030   0.07061   0.10100  Uiso   1.00
C62    C     0.32055   0.45279   0.14976   0.06794  Uani   0.77
H63    H     0.31900   0.43741  -0.01091   0.08100  Uiso   0.77
H64    H     0.31121   0.44369   0.38131   0.08100  Uiso   0.77
C65    C     0.34811   0.47331   0.20860   0.06387  Uani   0.77
H66    H     0.35189   0.47677   0.46811   0.07600  Uiso   0.77
H67    H     0.35156   0.49185   0.11685   0.07600  Uiso   0.77
C68    C     0.36694   0.46764   0.03872   0.10268  Uani   1.00
H69    H     0.35832   0.45664  -0.18039   0.12400  Uiso   1.00
H70    H     0.38319   0.48590  -0.03355   0.12400  Uiso   1.00
O71    O     0.49490   0.56213   1.13359   0.05331  Uani   1.00
C72    C     0.43131   0.53640   0.73081   0.03846  Uani   1.00
C73    C     0.47233   0.54569   0.97083   0.04099  Uani   1.00
C74    C     0.45360   0.55221   0.90795   0.04122  Uani   1.00
H75    H     0.45650   0.56999   1.00006   0.04900  Uiso   1.00
C76    C     0.50788   0.58812   1.03506   0.06584  Uani   1.00
H77    H     0.51167   0.60029   1.25117   0.07900  Uiso   1.00
H78    H     0.49683   0.59269   0.86294   0.07900  Uiso   1.00
C79    C     0.61801   0.62325   0.69388   0.08513  Uani   1.00
H80    H     0.61367   0.60959   0.49336   0.12800  Uiso   0.77
H81    H     0.62832   0.61952   0.88609   0.12800  Uiso   0.23
H82    H     0.63047   0.64252   0.59875   0.12800  Uiso   0.23
C83    C     0.53256   0.59450   0.86403   0.08411  Uani   1.00
H84    H     0.54179   0.61436   0.77777   0.10100  Uiso   1.00
H85    H     0.52745   0.58181   0.65349   0.10100  Uiso   1.00
C86    C     0.59375   0.62104   0.83109   0.06794  Uani   0.77
H87    H     0.58594   0.62915   0.65654   0.08100  Uiso   0.77
H88    H     0.59850   0.63240   1.05703   0.08100  Uiso   0.77
C89    C     0.57406   0.59344   0.90340   0.06387  Uani   0.77
H90    H     0.58292   0.58533   1.06187   0.07600  Uiso   0.77
H91    H     0.56824   0.58209   0.67711   0.07600  Uiso   0.77
C92    C     0.55079   0.59079   1.08116   0.10268  Uani   1.00
H93    H     0.54066   0.57153   1.18673   0.12400  Uiso   1.00
H94    H     0.55702   0.60480   1.27894   0.12400  Uiso   1.00
O95    O     0.50310   0.44181   0.82103   0.05331  Uani   1.00
C96    C     0.56622   0.45968   1.18758   0.03846  Uani   1.00
C97    C     0.52653   0.45579   0.97889   0.04099  Uani   1.00
C98    C     0.54307   0.44623   1.01857   0.04122  Uani   1.00
H99    H     0.53793   0.42817   0.91175   0.04900  Uiso   1.00
C100   C     0.48780   0.41560   0.90353   0.06584  Uani   1.00
H101   H     0.49736   0.40903   1.07427   0.07900  Uiso   1.00
H102   H     0.48337   0.40397   0.68080   0.07900  Uiso   1.00
C103   C     0.38086   0.39247   1.24741   0.08513  Uani   1.00
H104   H     0.36666   0.37343   1.33617   0.12800  Uiso   0.77
H105   H     0.37195   0.39832   1.05789   0.12800  Uiso   0.23
H106   H     0.38665   0.40603   1.45167   0.12800  Uiso   0.23
C107   C     0.46340   0.41094   1.06824   0.08411  Uani   1.00
H108   H     0.46913   0.42249   1.28850   0.10100  Uiso   1.00
H109   H     0.45212   0.39076   1.13831   0.10100  Uiso   1.00
C110   C     0.40354   0.39167   1.10725   0.06794  Uani   0.77
H111   H     0.39758   0.38054   0.87910   0.08100  Uiso   0.77
H112   H     0.40948   0.38175   1.27997   0.08100  Uiso   0.77
C113   C     0.42550   0.41833   1.03755   0.06387  Uani   0.77
H114   H     0.43237   0.42939   1.26476   0.07600  Uiso   0.77
H115   H     0.41844   0.42829   0.88155   0.07600  Uiso   0.77
C116   C     0.44733   0.41810   0.85729   0.10268  Uani   1.00
H117   H     0.43935   0.40436   0.65722   0.12400  Uiso   1.00
H118   H     0.45947   0.43730   0.75687   0.12400  Uiso   1.00
O119   O     0.59742   0.49915   1.43799   0.05331  Uani   1.00
C120   C     0.53419   0.48045   1.08229   0.03846  Uani   1.00
C121   C     0.57373   0.48463   1.29038   0.04099  Uani   1.00
C122   C     0.55751   0.49449   1.23526   0.04122  Uani   1.00
H123   H     0.56262   0.51325   1.31177   0.04900  Uiso   1.00
C124   C     0.60432   0.52344   1.56818   0.06584  Uani   1.00
H125   H     0.59141   0.52134   1.76827   0.07900  Uiso   1.00
H126   H     0.60332   0.53582   1.37859   0.07900  Uiso   1.00
C127   C     0.71231   0.55591   1.83916   0.08513  Uani   1.00
H128   H     0.71854   0.56328   1.59027   0.12800  Uiso   0.77
H129   H     0.71315   0.53830   1.86997   0.12800  Uiso   0.23
H130   H     0.72552   0.57041   2.01209   0.12800  Uiso   0.23
C131   C     0.63140   0.53678   1.69565   0.08411  Uani   1.00
H132   H     0.63361   0.55127   1.87560   0.10100  Uiso   1.00
H133   H     0.64439   0.54737   1.49488   0.10100  Uiso   1.00
C134   C     0.68564   0.55087   1.89573   0.06794  Uani   0.77
H135   H     0.68351   0.56568   1.76892   0.08100  Uiso   0.77
H136   H     0.68313   0.55292   2.15665   0.08100  Uiso   0.77
C137   C     0.66559   0.52447   1.77856   0.06387  Uani   0.77
H138   H     0.66803   0.50933   1.89300   0.07600  Uiso   0.77
H139   H     0.66708   0.52261   1.51509   0.07600  Uiso   0.77
C140   C     0.63890   0.51868   1.85568   0.10268  Uani   1.00
H141   H     0.62626   0.49883   1.78474   0.12400  Uiso   1.00
H142   H     0.63707   0.51927   2.11858   0.12400  Uiso   1.00
C143   C     0.51022   0.52462   0.82749   0.03688  Uani   1.00
C144   C     0.48577   0.51253   0.95868   0.03509  Uani   1.00
C145   C     0.47760   0.48996   1.13073   0.03787  Uani   1.00
H146   H     0.45873   0.47976   1.22625   0.04500  Uiso   1.00
C147   C     0.49354   0.48006   1.17738   0.03688  Uani   1.00
C148   C     0.51773   0.49176   1.04137   0.03509  Uani   1.00
C149   C     0.52616   0.51450   0.87127   0.03787  Uani   1.00
H150   H     0.54478   0.52404   0.76416   0.04500  Uiso   1.00
H151   H     0.51660   0.54112   0.67747   0.00000  Uiso   1.00
H152   H     0.48709   0.46338   1.32292   0.00000  Uiso   1.00
H153   H     0.61931   0.47846   1.24971   0.00000  Uiso   1.00
H154   H     0.53109   0.28552   1.62209   0.00000  Uiso   1.00
H155   H     0.55472   0.33160   1.66366   0.00000  Uiso   1.00
H156   H     0.50026   0.33606   1.04721   0.00000  Uiso   1.00
H157   H     0.54678   0.40957   1.31824   0.00000  Uiso   1.00
H158   H     0.70292   0.52400   1.36460   0.00000  Uiso   1.00
H159   H     0.74820   0.53844   1.37413   0.00000  Uiso   1.00
H160   H     0.73140   0.46342   1.12676   0.00000  Uiso   1.00
H161   H     0.68669   0.44906   1.14595   0.00000  Uiso   1.00
H162   H     0.37731   0.51450   0.70456   0.00000  Uiso   1.00
H163   H     0.46104   0.70669   0.62854   0.00000  Uiso   1.00
H164   H     0.43772   0.66133   0.68799   0.00000  Uiso   1.00
H165   H     0.49123   0.65494   0.07843   0.00000  Uiso   1.00
H166   H     0.51381   0.70063  -0.00446   0.00000  Uiso   1.00
H167   H     0.44735   0.58404   0.52835   0.00000  Uiso   1.00
H168   H     0.28255   0.47082   0.53463   0.00000  Uiso   1.00
H169   H     0.24161   0.46487   0.43906   0.00000  Uiso   1.00
H170   H     0.27327   0.54337   0.21196   0.00000  Uiso   1.00
H171   H     0.31502   0.55108   0.35308   0.00000  Uiso   1.00
H172   H     0.41346   0.62161   0.48624   0.00000  Uiso   1.00
H173   H     0.34243   0.55182   0.73291   0.00000  Uiso   1.00
H174   H     0.47706   0.28989   0.99576   0.00000  Uiso   1.00
H175   H     0.57854   0.37061   1.46307   0.00000  Uiso   1.00
H176   H     0.65344   0.44229   1.46689   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     C4      1.411   .     S
O1     C21     1.410   2_655 S
C2     C3      1.430   .     A
C2     C13     1.419   .     A
C2     C96     1.522   .     S
C3     C14     1.411   .     A
C3     H153    1.070   .     S
C4     C5      1.412   .     A
C4     C9      1.404   .     A
C5     C6      1.405   .     A
C5     H154    1.081   .     S
C6     C7      1.412   .     A
C6     H155    1.081   .     S
C7     C8      1.401   .     A
C7     N10     1.441   .     S
C8     C9      1.397   .     A
C8     H156    1.083   .     S
C9     H174    1.084   .     S
N10    C11     1.301   .     D
C11    C12     1.479   .     S
C11    H175    1.079   .     S
C12    C13     1.400   .     A
C12    N15     1.354   .     A
C13    H157    1.081   .     S
C14    N15     1.356   .     A
C14    C16     1.491   .     S
C16    N17     1.306   .     D
C16    H176    1.082   .     S
N17    C18     1.447   .     S
C18    C19     1.396   .     A
C18    C23     1.410   .     A
C19    C20     1.397   .     A
C19    H158    1.066   .     S
C20    C21     1.397   .     A
C20    H159    1.081   .     S
C21    C22     1.409   .     A
C21    O1      1.410   3_665 S
C22    C23     1.402   .     A
C22    H160    1.078   .     S
C23    H161    1.079   .     S
C24    C25     1.433   .     A
C24    C36     1.417   .     A
C24    C72     1.528   .     S
C25    C37     1.424   .     A
C25    H162    1.069   .     S
O26    C44     1.411   .     S
O26    C27     1.333   3_565 A
C27    C28     1.411   .     A
C27    C32     1.402   .     A
C27    O26     1.333   2_665 A
C28    C29     1.402   .     A
C28    H163    1.078   .     S
C29    C30     1.408   .     A
C29    H164    1.081   .     S
C30    C31     1.395   .     A
C30    N33     1.440   .     S
C31    C32     1.395   .     A
C31    H165    1.080   .     S
C32    H166    1.082   .     S
N33    C34     1.300   .     D
C34    C35     1.477   .     S
C34    H172    1.081   .     S
C35    C36     1.397   .     A
C35    N38     1.353   .     A
C36    H167    1.083   .     S
C37    N38     1.355   .     A
C37    C39     1.495   .     S
C39    N40     1.314   .     D
C39    H173    1.080   .     S
N40    C41     1.462   .     S
C41    C42     1.423   .     A
C41    C46     1.414   .     A
C42    C43     1.392   .     A
C42    H168    1.075   .     S
C43    C44     1.399   .     A
C43    H169    1.085   .     S
C44    C45     1.407   .     A
C45    C46     1.402   .     A
C45    H170    1.081   .     S
C46    H171    1.082   .     S
O47    C49     1.415   .     S
O47    C52     1.446   .     S
C48    C50     1.390   .     A
C48    C73     1.400   .     A
C48    C144    1.495   .     S
C49    C50     1.420   .     A
C49    C72     1.426   .     A
C50    H51     1.075   .     S
C52    H53     1.106   .     S
C52    H54     1.109   .     S
C52    C59     1.530   .     S
C55    H56     1.110   .     S
C55    H57     1.112   .     S
C55    H58     1.107   .     S
C55    C62     1.514   .     S
C59    H60     1.104   .     S
C59    H61     1.111   .     S
C59    C68     1.518   .     S
C62    H63     1.116   .     S
C62    H64     1.109   .     S
C62    C65     1.539   .     S
C65    H66     1.092   .     S
C65    H67     1.112   .     S
C65    C68     1.531   .     S
C68    H69     1.092   .     S
C68    H70     1.103   .     S
O71    C73     1.408   .     S
O71    C76     1.437   .     S
C72    C74     1.419   .     A
C73    C74     1.415   .     A
C74    H75     1.081   .     S
C76    H77     1.109   .     S
C76    H78     1.109   .     S
C76    C83     1.531   .     S
C79    H80     1.109   .     S
C79    H81     1.106   .     S
C79    H82     1.109   .     S
C79    C86     1.532   .     S
C83    H84     1.113   .     S
C83    H85     1.101   .     S
C83    C92     1.534   .     S
C86    H87     1.109   .     S
C86    H88     1.111   .     S
C86    C89     1.537   .     S
C89    H90     1.113   .     S
C89    H91     1.110   .     S
C89    C92     1.538   .     S
C92    H93     1.111   .     S
C92    H94     1.104   .     S
O95    C97     1.410   .     S
O95    C100    1.438   .     S
C96    C98     1.417   .     A
C96    C121    1.423   .     A
C97    C98     1.411   .     A
C97    C120    1.405   .     A
C98    H99     1.081   .     S
C100   H101    1.112   .     S
C100   H102    1.109   .     S
C100   C107    1.533   .     S
C103   H104    1.112   .     S
C103   H105    1.110   .     S
C103   H106    1.109   .     S
C103   C110    1.528   .     S
C107   H108    1.095   .     S
C107   H109    1.111   .     S
C107   C116    1.533   .     S
C110   H111    1.111   .     S
C110   H112    1.109   .     S
C110   C113    1.537   .     S
C113   H114    1.108   .     S
C113   H115    1.112   .     S
C113   C116    1.536   .     S
C116   H117    1.103   .     S
C116   H118    1.110   .     S
O119   C121    1.406   .     S
O119   C124    1.432   .     S
C120   C122    1.396   .     A
C120   C148    1.491   .     S
C121   C122    1.416   .     A
C122   H123    1.076   .     S
C124   H125    1.105   .     S
C124   H126    1.112   .     S
C124   C131    1.530   .     S
C127   H128    1.109   .     S
C127   H129    1.113   .     S
C127   H130    1.111   .     S
C127   C134    1.521   .     S
C131   H132    1.112   .     S
C131   H133    1.106   .     S
C131   C140    1.544   .     S
C134   H135    1.110   .     S
C134   H136    1.102   .     S
C134   C137    1.540   .     S
C137   H138    1.115   .     S
C137   H139    1.100   .     S
C137   C140    1.524   .     S
C140   H141    1.106   .     S
C140   H142    1.092   .     S
C143   C144    1.405   .     A
C143   C149    1.405   .     A
C143   H151    1.078   .     S
C144   C145    1.405   .     A
C145   H146    1.077   .     S
C145   C147    1.397   .     A
C147   C148    1.401   .     A
C147   H152    1.075   .     S
C148   C149    1.407   .     A
C149   H150    1.082   .     S
