data_CLNF-LIFM1_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                    45.7773
_cell_length_b                    45.7773
_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     0.59007   0.55787   1.31142   0.05328  Uani   1.00
C2     C     0.51223   0.54208   0.85628   0.03844  Uani   1.00
C3     C     0.56072   0.54211   1.11684   0.04096  Uani   1.00
C4     C     0.54087   0.55732   1.05509   0.04120  Uani   1.00
C5     C     0.60245   0.59217   1.40769   0.06580  Uani   1.00
C6     C     0.75098   0.67711   1.74261   0.08509  Uani   1.00
C7     C     0.63564   0.60569   1.59054   0.08405  Uani   1.00
C8     C     0.71552   0.66349   1.60575   0.06791  Uani   0.77
C9     C     0.69852   0.62535   1.54548   0.06385  Uani   0.77
C10    C     0.66471   0.61115   1.36871   0.10261  Uani   1.00
O11    O     0.47476   0.49634   0.50553   0.05328  Uani   1.00
C12    C     0.55049   0.50982   0.98460   0.03844  Uani   1.00
C13    C     0.50230   0.51020   0.72115   0.04096  Uani   1.00
C14    C     0.52147   0.49445   0.78676   0.04120  Uani   1.00
C15    C     0.45618   0.46062   0.46259   0.06580  Uani   1.00
C16    C     0.30674   0.35884  -0.02325   0.08509  Uani   1.00
C17    C     0.42132   0.45120   0.33246   0.08405  Uani   1.00
C18    C     0.34169   0.36701   0.09256   0.06791  Uani   0.77
C19    C     0.36408   0.40483   0.15806   0.06385  Uani   0.77
C20    C     0.39925   0.41323   0.27510   0.10261  Uani   1.00
O21    O     0.46766   0.24537   1.56288   0.00000  Uani   1.00
C22    C     0.56906   0.49112   1.05372   0.00000  Uani   1.00
C23    C     0.60481   0.50748   1.05277   0.00000  Uani   1.00
C24    C     0.47665   0.27715   1.43540   0.00000  Uani   1.00
C25    C     0.50459   0.29359   1.22943   0.00000  Uani   1.00
C26    C     0.51775   0.32765   1.15302   0.00000  Uani   1.00
C27    C     0.50322   0.34595   1.28343   0.00000  Uani   1.00
C28    C     0.47411   0.32890   1.47437   0.00000  Uani   1.00
C29    C     0.46128   0.29487   1.55487   0.00000  Uani   1.00
N30    N     0.51850   0.38188   1.23695   0.00000  Uani   1.00
C31    C     0.55104   0.40147   1.22245   0.00000  Uani   1.00
C32    C     0.56777   0.43819   1.16953   0.00000  Uani   1.00
C33    C     0.55061   0.45596   1.11424   0.00000  Uani   1.00
C34    C     0.62094   0.48877   1.11839   0.00000  Uani   1.00
N35    N     0.60190   0.45517   1.17140   0.00000  Uani   1.00
C36    C     0.65787   0.50298   1.13393   0.00000  Uani   1.00
N37    N     0.67976   0.53486   1.10126   0.00000  Uani   1.00
C38    C     0.71573   0.54832   1.13057   0.00000  Uani   1.00
C39    C     0.73776   0.57803   0.96538   0.00000  Uani   1.00
C40    C     0.77267   0.59167   0.98537   0.00000  Uani   1.00
C41    C     0.78611   0.57566   1.17035   0.00000  Uani   1.00
C42    C     0.76462   0.54601   1.34061   0.00000  Uani   1.00
C43    C     0.72959   0.53280   1.32505   0.00000  Uani   1.00
C44    C     0.49346   0.56040   0.78523   0.00000  Uani   1.00
C45    C     0.45777   0.54336   0.78446   0.00000  Uani   1.00
O46    O     0.25141   0.49022   0.59786   0.00000  Uani   1.00
C47    C     0.55922   0.77283   0.91366   0.00000  Uani   1.00
C48    C     0.53092   0.75200   0.72005   0.00000  Uani   1.00
C49    C     0.52350   0.71888   0.65558   0.00000  Uani   1.00
C50    C     0.54298   0.70573   0.78886   0.00000  Uani   1.00
C51    C     0.57114   0.72704   0.97745   0.00000  Uani   1.00
C52    C     0.57940   0.76042   1.03647   0.00000  Uani   1.00
N53    N     0.53247   0.67027   0.77359   0.00000  Uani   1.00
C54    C     0.50983   0.64845   0.57709   0.00000  Uani   1.00
C55    C     0.49357   0.61204   0.64056   0.00000  Uani   1.00
C56    C     0.51135   0.59543   0.71909   0.00000  Uani   1.00
C57    C     0.44105   0.56104   0.70389   0.00000  Uani   1.00
N58    N     0.45945   0.59435   0.63267   0.00000  Uani   1.00
C59    C     0.40414   0.54630   0.70749   0.00000  Uani   1.00
N60    N     0.38263   0.51472   0.76658   0.00000  Uani   1.00
C61    C     0.34709   0.50347   0.78355   0.00000  Uani   1.00
C62    C     0.32368   0.47484   0.61043   0.00000  Uani   1.00
C63    C     0.29041   0.46822   0.56876   0.00000  Uani   1.00
C64    C     0.28011   0.48962   0.70888   0.00000  Uani   1.00
C65    C     0.30280   0.51648   0.90272   0.00000  Uani   1.00
C66    C     0.33582   0.52320   0.94303   0.00000  Uani   1.00
H67    H     0.54734   0.58132   1.16199   0.00000  Uiso   1.00
H68    H     0.58411   0.59359   1.57317   0.00000  Uiso   1.00
H69    H     0.60629   0.60845   1.19360   0.00000  Uiso   1.00
H70    H     0.76743   0.67446   1.56090   0.00000  Uiso   1.00
H71    H     0.75025   0.66315   1.96540   0.00000  Uiso   1.00
H72    H     0.76201   0.70423   1.80354   0.00000  Uiso   1.00
H73    H     0.63220   0.58731   1.78182   0.00000  Uiso   1.00
H74    H     0.64155   0.63012   1.70206   0.00000  Uiso   1.00
H75    H     0.71738   0.67690   1.37543   0.00000  Uiso   1.00
H76    H     0.70041   0.66907   1.77900   0.00000  Uiso   1.00
H77    H     0.69469   0.61194   1.77862   0.00000  Uiso   1.00
H78    H     0.71551   0.62025   1.39289   0.00000  Uiso   1.00
H79    H     0.66736   0.62879   1.17305   0.00000  Uiso   1.00
H80    H     0.65868   0.58651   1.26144   0.00000  Uiso   1.00
H81    H     0.51449   0.47052   0.67399   0.00000  Uiso   1.00
H82    H     0.45312   0.44745   0.69738   0.00000  Uiso   1.00
H83    H     0.46950   0.45292   0.28707   0.00000  Uiso   1.00
H84    H     0.29137   0.33148  -0.07767   0.00000  Uiso   1.00
H85    H     0.30877   0.37326  -0.24665   0.00000  Uiso   1.00
H86    H     0.29373   0.36529   0.16709   0.00000  Uiso   1.00
H87    H     0.42430   0.46481   0.10125   0.00000  Uiso   1.00
H88    H     0.40873   0.45966   0.50925   0.00000  Uiso   1.00
H89    H     0.35353   0.35893  -0.09584   0.00000  Uiso   1.00
H90    H     0.33896   0.35251   0.31764   0.00000  Uiso   1.00
H91    H     0.35197   0.41279   0.34519   0.00000  Uiso   1.00
H92    H     0.36653   0.41911  -0.06806   0.00000  Uiso   1.00
H93    H     0.39688   0.39946   0.50435   0.00000  Uiso   1.00
H94    H     0.41134   0.40500   0.09055   0.00000  Uiso   1.00
H95    H     0.61979   0.53397   0.99586   0.00000  Uiso   1.00
H96    H     0.51694   0.28031   1.13886   0.00000  Uiso   1.00
H97    H     0.53953   0.33976   0.99530   0.00000  Uiso   1.00
H98    H     0.46254   0.34248   1.57627   0.00000  Uiso   1.00
H99    H     0.44014   0.28259   1.71997   0.00000  Uiso   1.00
H100   H     0.52330   0.44262   1.11855   0.00000  Uiso   1.00
H101   H     0.72796   0.59012   0.81234   0.00000  Uiso   1.00
H102   H     0.78932   0.61457   0.85455   0.00000  Uiso   1.00
H103   H     0.81320   0.58677   1.18857   0.00000  Uiso   1.00
H104   H     0.71353   0.51101   1.47212   0.00000  Uiso   1.00
H105   H     0.44327   0.51702   0.84954   0.00000  Uiso   1.00
H106   H     0.56603   0.79856   0.96811   0.00000  Uiso   1.00
H107   H     0.50103   0.70315   0.51631   0.00000  Uiso   1.00
H108   H     0.58619   0.71745   1.08660   0.00000  Uiso   1.00
H109   H     0.60105   0.77647   1.18550   0.00000  Uiso   1.00
H110   H     0.53866   0.60943   0.71986   0.00000  Uiso   1.00
H111   H     0.33188   0.45935   0.48589   0.00000  Uiso   1.00
H112   H     0.27346   0.44791   0.41078   0.00000  Uiso   1.00
H113   H     0.29536   0.53349   1.00715   0.00000  Uiso   1.00
H114   H     0.35317   0.54494   1.08484   0.00000  Uiso   1.00
H115   H     0.49777   0.65616   0.39863   0.00000  Uiso   1.00
H116   H     0.56748   0.39103   1.25804   0.00000  Uiso   1.00
H117   H     0.66642   0.48507   1.17316   0.00000  Uiso   1.00
H118   H     0.39499   0.56361   0.65680   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1     C3      1.414   .     S
O1     C5      1.433   .     S
C2     C4      1.401   .     A
C2     C13     1.408   .     A
C2     C44     1.500   .     S
C3     C4      1.417   .     A
C3     C12     1.417   .     A
C4     H67     1.079   .     S
C5     C7      1.523   .     S
C5     H68     1.109   .     S
C5     H69     1.111   .     S
C6     C8      1.526   .     S
C6     H70     1.111   .     S
C6     H71     1.110   .     S
C6     H72     1.110   .     S
C7     C10     1.528   .     S
C7     H73     1.105   .     S
C7     H74     1.110   .     S
C8     C9      1.535   .     S
C8     H75     1.110   .     S
C8     H76     1.109   .     S
C9     C10     1.531   .     S
C9     H77     1.106   .     S
C9     H78     1.112   .     S
C10    H79     1.104   .     S
C10    H80     1.110   .     S
O11    C13     1.408   .     S
O11    C15     1.427   .     S
C12    C14     1.411   .     A
C12    C22     1.505   .     S
C13    C14     1.413   .     A
C14    H81     1.081   .     S
C15    C17     1.527   .     S
C15    H82     1.111   .     S
C15    H83     1.111   .     S
C16    C18     1.526   .     S
C16    H84     1.110   .     S
C16    H85     1.110   .     S
C16    H86     1.110   .     S
C17    C20     1.530   .     S
C17    H87     1.109   .     S
C17    H88     1.112   .     S
C18    C19     1.532   .     S
C18    H89     1.111   .     S
C18    H90     1.111   .     S
C19    C20     1.534   .     S
C19    H91     1.112   .     S
C19    H92     1.111   .     S
C20    H93     1.111   .     S
C20    H94     1.111   .     S
O21    C24     1.401   .     S
O21    C42     1.402   2_655 S
C22    C23     1.419   .     A
C22    C33     1.416   .     A
C23    C34     1.409   .     A
C23    H95     1.079   .     S
C24    C25     1.400   .     A
C24    C29     1.402   .     A
C25    C26     1.398   .     A
C25    H96     1.083   .     S
C26    C27     1.411   .     A
C26    H97     1.082   .     S
C27    C28     1.401   .     A
C27    N30     1.442   .     S
C28    C29     1.403   .     A
C28    H98     1.083   .     S
C29    H99     1.083   .     S
N30    C31     1.300   .     D
C31    C32     1.474   .     S
C31    H116    1.084   .     S
C32    C33     1.404   .     A
C32    N35     1.353   .     A
C33    H100    1.083   .     S
C34    N35     1.354   .     A
C34    C36     1.478   .     S
C36    N37     1.300   .     D
C36    H117    1.083   .     S
N37    C38     1.446   .     S
C38    C39     1.400   .     A
C38    C43     1.414   .     A
C39    C40     1.397   .     A
C39    H101    1.074   .     S
C40    C41     1.396   .     A
C40    H102    1.082   .     S
C41    C42     1.402   .     A
C41    H103    1.082   .     S
C42    C43     1.404   .     A
C42    O21     1.402   3_665 S
C43    H104    1.082   .     S
C44    C45     1.415   .     A
C44    C56     1.415   .     A
C45    C57     1.404   .     A
C45    H105    1.080   .     S
O46    C64     1.404   .     S
O46    C48     1.332   3_565 A
C47    C48     1.410   .     A
C47    C52     1.399   .     A
C47    H106    1.081   .     S
C48    C49     1.403   .     A
C48    O46     1.332   2_665 A
C49    C50     1.413   .     A
C49    H107    1.080   .     S
C50    C51     1.400   .     A
C50    N53     1.445   .     S
C51    C52     1.400   .     A
C51    H108    1.083   .     S
C52    H109    1.082   .     S
N53    C54     1.301   .     D
C54    C55     1.470   .     S
C54    H115    1.080   .     S
C55    C56     1.401   .     A
C55    N58     1.353   .     A
C56    H110    1.083   .     S
C57    N58     1.355   .     A
C57    C59     1.473   .     S
C59    N60     1.302   .     D
C59    H118    1.086   .     S
N60    C61     1.442   .     S
C61    C62     1.404   .     A
C61    C66     1.407   .     A
C62    C63     1.407   .     A
C62    H111    1.083   .     S
C63    C64     1.406   .     A
C63    H112    1.081   .     S
C64    C65     1.397   .     A
C65    C66     1.394   .     A
C65    H113    1.083   .     S
C66    H114    1.083   .     S
