data_Kagome
_audit_creation_date              2022-05-10
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P6'
_symmetry_Int_Tables_number       168
_symmetry_cell_setting            hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  -x,-y,z
  y,-x+y,z
  x-y,x,z
_cell_length_a                    42.3099
_cell_length_b                    42.3099
_cell_length_c                    5.3048
_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     1.00128   0.48394  -0.04252   0.00000  Uiso   1.00
C2     C     0.96592   0.44913  -0.09220   0.00000  Uiso   1.00
C3     C     0.96824   0.51963  -0.08650   0.00000  Uiso   1.00
C4     C     0.95784   0.53757   0.08728   0.00000  Uiso   1.00
C5     C     0.92596   0.53893   0.04950   0.00000  Uiso   1.00
C6     C     0.90367   0.52157  -0.15886   0.00000  Uiso   1.00
C7     C     0.91475   0.50464  -0.33772   0.00000  Uiso   1.00
C8     C     0.94730   0.50457  -0.30419   0.00000  Uiso   1.00
C9     C     0.93696   0.43744   0.07815   0.00000  Uiso   1.00
C10    C     0.90429   0.40533   0.03490   0.00000  Uiso   1.00
C11    C     0.90047   0.38356  -0.17392   0.00000  Uiso   1.00
C12    C     0.92941   0.39509  -0.34565   0.00000  Uiso   1.00
C13    C     0.96174   0.42784  -0.30614   0.00000  Uiso   1.00
N14    N     0.86670   0.35038  -0.20774   0.00000  Uiso   1.00
N15    N     0.87052   0.52240  -0.18767   0.00000  Uiso   1.00
C16    C     0.84106   0.49628  -0.28707   0.00000  Uiso   1.00
C17    C     0.68063   0.54189  -0.31423   0.00000  Uiso   1.00
H18    H     0.97441   0.55058   0.25148   0.00000  Uiso   1.00
H19    H     0.91812   0.55271   0.18617   0.00000  Uiso   1.00
H20    H     0.89870   0.49215  -0.50514   0.00000  Uiso   1.00
H21    H     0.95622   0.49259  -0.44602   0.00000  Uiso   1.00
H22    H     0.93944   0.45339   0.24271   0.00000  Uiso   1.00
H23    H     0.88212   0.39693   0.16779   0.00000  Uiso   1.00
H24    H     0.92688   0.37921  -0.51207   0.00000  Uiso   1.00
H25    H     0.98352   0.43648  -0.44191   0.00000  Uiso   1.00
H26    H     0.83966   0.47101  -0.34121   0.00000  Uiso   1.00
H27    H     0.68188   0.56688  -0.37426   0.00000  Uiso   1.00
C28    C     0.17699  -0.25408  -0.34339   0.00000  Uiso   1.00
C29    C     0.17470  -0.28811  -0.32785   0.00000  Uiso   1.00
C30    C     0.20677  -0.29002  -0.31865   0.00000  Uiso   1.00
C31    C     0.24081  -0.25815  -0.31981   0.00000  Uiso   1.00
C32    C     0.24283  -0.22390  -0.32525   0.00000  Uiso   1.00
C33    C     0.21078  -0.22218  -0.33969   0.00000  Uiso   1.00
C34    C     0.27288  -0.25990  -0.31380   0.00000  Uiso   1.00
C35    C     0.30666  -0.22802  -0.30889   0.00000  Uiso   1.00
C36    C     0.30888  -0.19397  -0.30454   0.00000  Uiso   1.00
C37    C     0.27684  -0.19201  -0.31471   0.00000  Uiso   1.00
H38    H     0.15254  -0.25216  -0.35165   0.00000  Uiso   1.00
H39    H     0.20523  -0.31625  -0.31042   0.00000  Uiso   1.00
H40    H     0.21183  -0.19618  -0.34637   0.00000  Uiso   1.00
H41    H     0.27184  -0.28590  -0.31177   0.00000  Uiso   1.00
H42    H     0.33111  -0.22995  -0.30256   0.00000  Uiso   1.00
H43    H     0.27841  -0.16576  -0.31557   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      1.508   .     S
C1     C3      1.391   4_765 S
C1     C1      1.416   4_765 D
C2     C9      1.399   .     A
C2     C13     1.404   .     A
C3     C4      1.398   .     A
C3     C8      1.400   .     A
C3     C1      1.391   4_765 S
C4     C5      1.393   .     A
C4     H18     1.080   .     S
C5     C6      1.399   .     A
C5     H19     1.081   .     S
C6     C7      1.403   .     A
C6     N15     1.428   .     S
C7     C8      1.390   .     A
C7     H20     1.082   .     S
C8     H21     1.076   .     S
C9     C10     1.389   .     A
C9     H22     1.076   .     S
C10    C11     1.397   .     A
C10    H23     1.081   .     S
C11    C12     1.404   .     A
C11    N14     1.428   .     S
C12    C13     1.393   .     A
C12    H24     1.082   .     S
C13    H25     1.079   .     S
N14    C17     1.339   3_665 A
N15    C16     1.295   .     D
C16    H26     1.080   .     S
C16    C36     1.504   5_665 A
C17    H27     1.080   .     S
C17    N14     1.339   2_655 A
C17    C29     1.434   5_665 S
C28    C29     1.396   .     A
C28    C33     1.391   .     A
C28    H38     1.079   .     S
C29    C30     1.400   .     A
C29    C17     1.434   6_545 S
C30    C31     1.397   .     A
C30    H39     1.079   .     S
C31    C32     1.409   .     A
C31    C34     1.396   .     A
C32    C33     1.396   .     A
C32    C37     1.397   .     A
C33    H40     1.079   .     S
C34    C35     1.391   .     A
C34    H41     1.079   .     S
C35    C36     1.396   .     A
C35    H42     1.078   .     S
C36    C37     1.400   .     A
C36    C16     1.504   6_545 A
C37    H43     1.079   .     S