data_ECUT-iCOF-5=1
_audit_creation_date              2024-07-07
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-6'
_symmetry_Int_Tables_number       174
_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                    35.0212
_cell_length_b                    35.0212
_cell_length_c                    7.4477
_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
B1     B     0.40644   0.44625   0.20526   0.00000  Uiso   1.00
F2     F     0.40642   0.44477   0.36158   0.00000  Uiso   1.00
F3     F     0.43297   0.42993   0.14981   0.00000  Uiso   1.00
F4     F     0.42322   0.48998   0.15847   0.00000  Uiso   1.00
F5     F     0.36315   0.42022   0.15288   0.00000  Uiso   1.00
F6     F     0.38125   0.54782   0.37111   0.00000  Uiso   1.00
C7     C     0.95140   0.96428   0.50000   0.00000  Uiso   1.00
C8     C     0.96475   0.01273   0.50000   0.00000  Uiso   1.00
C9     C     0.86947   0.93931   0.50000   0.00000  Uiso   1.00
C10    C     0.90287   0.92860   0.50000   0.00000  Uiso   1.00
C11    C     0.88971   0.88376   0.50000   0.00000  Uiso   1.00
C12    C     0.84570   0.85154   0.50000   0.00000  Uiso   1.00
C13    C     0.81294   0.86284   0.50000   0.00000  Uiso   1.00
C14    C     0.82560   0.90712   0.50000   0.00000  Uiso   1.00
C15    C     0.76544   0.83055   0.50000   0.00000  Uiso   1.00
N16    N     0.62815   0.71935   0.50000   0.00000  Uiso   1.00
N17    N     0.70170   0.75548   0.50000   0.00000  Uiso   1.00
C18    C     0.66510   0.75920   0.50000   0.00000  Uiso   1.00
C19    C     0.74797   0.78703   0.50000   0.00000  Uiso   1.00
C20    C     0.58199   0.70463   0.50000   0.00000  Uiso   1.00
C21    C     0.36674   0.71125   0.50000   0.00000  Uiso   1.00
C22    C     0.37968   0.67968   0.50000   0.00000  Uiso   1.00
C23    C     0.42751   0.69229   0.50000   0.00000  Uiso   1.00
C24    C     0.46127   0.73638   0.50000   0.00000  Uiso   1.00
C25    C     0.50503   0.74777   0.50000   0.00000  Uiso   1.00
C26    C     0.51740   0.71596   0.50000   0.00000  Uiso   1.00
C27    C     0.48451   0.67202   0.50000   0.00000  Uiso   1.00
C28    C     0.44060   0.66051   0.50000   0.00000  Uiso   1.00
C29    C     0.56478   0.73086   0.50000   0.00000  Uiso   1.00
C30    C     0.04560   0.35573   0.50000   0.00000  Uiso   1.00
C31    C     0.02509   0.31283   0.50000   0.00000  Uiso   1.00
Cl32   Cl    0.19372   0.85911   0.50000   0.00000  Uiso   1.00
H33    H     0.93961   0.02192   0.50000   0.00000  Uiso   1.00
H34    H     0.87587   0.97229   0.50000   0.00000  Uiso   1.00
H35    H     0.91257   0.87224   0.50000   0.00000  Uiso   1.00
H36    H     0.83813   0.81803   0.50000   0.00000  Uiso   1.00
H37    H     0.80129   0.91713   0.50000   0.00000  Uiso   1.00
H38    H     0.74506   0.84473   0.50000   0.00000  Uiso   1.00
H39    H     0.76954   0.77379   0.50000   0.00000  Uiso   1.00
H40    H     0.56049   0.66981   0.50000   0.00000  Uiso   1.00
H41    H     0.39099   0.74467   0.50000   0.00000  Uiso   1.00
H42    H     0.45543   0.76331   0.50000   0.00000  Uiso   1.00
H43    H     0.52950   0.78204   0.50000   0.00000  Uiso   1.00
H44    H     0.49188   0.64594   0.50000   0.00000  Uiso   1.00
H45    H     0.41789   0.62621   0.50000   0.00000  Uiso   1.00
H46    H     0.58543   0.76542   0.50000   0.00000  Uiso   1.00
H47    H     0.03029   0.37560   0.50000   0.00000  Uiso   1.00
H48    H     0.99191   0.29314   0.50000   0.00000  Uiso   1.00
B49    B    -0.61320   0.52804   0.50000   0.00000  Uiso   1.00
F50    F     0.36043   0.48254   0.50000   0.00000  Uiso   1.00
F51    F     0.42930   0.53351   0.50000   0.00000  Uiso   1.00
C52    C     0.28677   0.63384   0.00000   0.00000  Uiso   1.00
C53    C     0.30041   0.67853   0.00000   0.00000  Uiso   1.00
C54    C     0.20537   0.61013   0.00000   0.00000  Uiso   1.00
C55    C     0.23870   0.59914   0.00000   0.00000  Uiso   1.00
C56    C     0.22493   0.55409   0.00000   0.00000  Uiso   1.00
C57    C     0.18081   0.52220   0.00000   0.00000  Uiso   1.00
C58    C     0.14832   0.53385   0.00000   0.00000  Uiso   1.00
C59    C     0.16139   0.57820   0.00000   0.00000  Uiso   1.00
C60    C     0.10070   0.50174   0.00000   0.00000  Uiso   1.00
N61    N     0.96320   0.38943   0.00000   0.00000  Uiso   1.00
N62    N     0.03706   0.42682   0.00000   0.00000  Uiso   1.00
C63    C     0.00002   0.42970   0.00000   0.00000  Uiso   1.00
C64    C     0.08321   0.45826   0.00000   0.00000  Uiso   1.00
C65    C     0.91699   0.37498   0.00000   0.00000  Uiso   1.00
C66    C     0.69961   0.37814   0.00000   0.00000  Uiso   1.00
C67    C     0.71327   0.34708   0.00000   0.00000  Uiso   1.00
C68    C     0.76140   0.36048   0.00000   0.00000  Uiso   1.00
C69    C     0.79478   0.40481   0.00000   0.00000  Uiso   1.00
C70    C     0.83879   0.41684   0.00000   0.00000  Uiso   1.00
C71    C     0.85185   0.38553   0.00000   0.00000  Uiso   1.00
C72    C     0.81930   0.34140   0.00000   0.00000  Uiso   1.00
C73    C     0.77517   0.32920   0.00000   0.00000  Uiso   1.00
C74    C     0.89951   0.40101   0.00000   0.00000  Uiso   1.00
C75    C     0.38319   0.02301   0.00000   0.00000  Uiso   1.00
C76    C     0.35984   0.97849   0.00000   0.00000  Uiso   1.00
Cl77   Cl    0.52072   0.52060   0.00000   0.00000  Uiso   1.00
H78    H     0.27653   0.68822   0.00000   0.00000  Uiso   1.00
H79    H     0.21174   0.64313   0.00000   0.00000  Uiso   1.00
H80    H     0.24725   0.54192   0.00000   0.00000  Uiso   1.00
H81    H     0.17299   0.48862   0.00000   0.00000  Uiso   1.00
H82    H     0.13734   0.58852   0.00000   0.00000  Uiso   1.00
H83    H     0.08016   0.51578   0.00000   0.00000  Uiso   1.00
H84    H     0.10458   0.44481   0.00000   0.00000  Uiso   1.00
H85    H     0.89537   0.34019   0.00000   0.00000  Uiso   1.00
H86    H     0.72351   0.41172   0.00000   0.00000  Uiso   1.00
H87    H     0.78839   0.43142   0.00000   0.00000  Uiso   1.00
H88    H     0.86293   0.45122   0.00000   0.00000  Uiso   1.00
H89    H     0.82706   0.31560   0.00000   0.00000  Uiso   1.00
H90    H     0.75281   0.29471   0.00000   0.00000  Uiso   1.00
H91    H     0.91995   0.43558   0.00000   0.00000  Uiso   1.00
H92    H     0.36933   0.04417   0.00000   0.00000  Uiso   1.00
H93    H     0.32470   0.95840   0.00000   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
B1     F2      1.165   .     S
B1     F3      1.375   .     S
B1     F4      1.383   .     S
B1     F5      1.378   .     S
F6     B49     1.254   1_655 S
C7     C10     1.525   .     S
C7     C8      1.517   2_655 S
C7     C8      1.518   1_565 S
C8     H33     1.078   .     S
C8     C7      1.517   3_665 S
C8     C7      1.518   1_545 S
C9     C10     1.396   .     A
C9     C14     1.378   .     A
C9     H34     1.061   .     S
C10    C11     1.398   .     A
C11    C12     1.382   .     A
C11    H35     1.061   .     S
C12    C13     1.388   .     A
C12    H36     1.066   .     S
C13    C14     1.383   .     A
C13    C15     1.471   .     S
C14    H37     1.071   .     S
C15    C19     1.328   .     D
C15    H38     1.054   .     S
N16    C18     1.348   .     D
N16    C20     1.430   .     S
N16    C30     1.403   2_665 S
N17    C18     1.352   .     S
N17    C19     1.434   .     S
N17    C31     1.334   2_665 A
C18    Cl32    1.644   3_565 A
C19    H39     1.066   .     S
C20    C29     1.327   .     D
C20    H40     1.066   .     S
C21    C22     1.389   .     A
C21    H41     1.047   .     S
C21    C22     1.469   2_665 S
C22    C23     1.504   .     S
C22    C21     1.469   3_565 S
C23    C24     1.399   .     A
C23    C28     1.400   .     A
C24    C25     1.377   .     A
C24    H42     1.060   .     S
C25    C26     1.383   .     A
C25    H43     1.071   .     S
C26    C27     1.386   .     A
C26    C29     1.470   .     S
C27    C28     1.381   .     A
C27    H44     1.066   .     S
C28    H45     1.058   .     S
C29    H46     1.055   .     S
C30    H47     1.070   .     S
C30    C31     1.302   .     D
C30    N16     1.403   3_565 S
C31    N17     1.334   3_565 A
C31    H48     1.012   1_455 A
Cl32   C18     1.644   2_665 A
H48    C31     1.012   1_655 A
B49    F6      1.254   1_455 S
B49    F6      1.254   4_456 S
B49    F50     1.386   1_455 S
B49    F51     1.402   1_455 S
F50    B49     1.386   1_655 S
F51    B49     1.402   1_655 S
C52    C53     1.389   .     A
C52    C55     1.505   .     S
C52    C53     1.470   2_665 S
C53    H78     1.048   .     S
C53    C52     1.470   3_565 S
C54    C55     1.400   .     A
C54    C59     1.379   .     A
C54    H79     1.062   .     S
C55    C56     1.400   .     A
C56    C57     1.382   .     A
C56    H80     1.061   .     S
C57    C58     1.388   .     A
C57    H81     1.066   .     S
C58    C59     1.382   .     A
C58    C60     1.473   .     S
C59    H82     1.070   .     S
C60    C64     1.327   .     D
C60    H83     1.055   .     S
N61    C65     1.434   .     S
N61    C75     1.333   2_655 S
N61    C63     1.354   1_655 D
N62    C64     1.430   .     S
N62    C63     1.350   .     S
N62    C76     1.402   2_665 S
C63    N61     1.354   1_455 D
C63    Cl77    1.739   3_565 S
C64    H84     1.065   .     S
C65    C74     1.328   .     D
C65    H85     1.065   .     S
C66    C67     1.390   .     A
C66    H86     1.048   .     S
C66    C67     1.471   2_655 S
C67    C68     1.507   .     S
C67    C66     1.471   3_665 S
C68    C69     1.401   .     A
C68    C73     1.400   .     A
C69    C70     1.380   .     A
C69    H87     1.062   .     S
C70    C71     1.383   .     A
C70    H88     1.071   .     S
C71    C72     1.388   .     A
C71    C74     1.475   .     S
C72    C73     1.382   .     A
C72    H89     1.066   .     S
C73    H90     1.061   .     S
C74    H91     1.054   .     S
C75    H92     1.070   .     S
C75    N61     1.333   3_665 S
C75    C76     1.351   1_545 A
C76    H93     1.069   .     S
C76    N62     1.402   3_565 S
C76    C75     1.351   1_565 A
Cl77   C63     1.739   2_665 S
