data_CuH22C26N2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   8.02
_cell_length_c   11.44
_cell_angle_alpha   83.7
_cell_angle_beta   83.05
_cell_angle_gamma   85.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH22C26N2(O4F)2
_chemical_formula_sum   'Cu1 H22 C26 N2 O8 F2'
_cell_volume   598.0
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.57  0.02  0.11  1.0
  H  H2  1  0.1  0.12  0.18  1.0
  H  H3  1  0.2  0.97  0.54  1.0
  H  H4  1  0.46  0.16  0.76  1.0
  H  H5  1  0.79  0.57  0.1  1.0
  H  H6  1  0.88  0.56  0.2  1.0
  H  H7  1  0.86  0.97  0.24  1.0
  H  H8  1  0.81  0.17  0.06  1.0
  H  H9  1  0.58  0.05  0.64  1.0
  H  H10  1  0.08  0.08  0.66  1.0
  H  H11  1  0.13  0.48  0.57  1.0
  H  H12  1  0.53  0.66  0.73  1.0
  H  H13  1  0.98  0.86  0.83  1.0
  H  H14  1  0.69  0.27  0.47  1.0
  H  H15  1  0.2  0.25  0.86  1.0
  H  H16  1  0.47  0.88  0.44  1.0
  H  H17  1  0.74  0.06  0.89  1.0
  H  H18  1  0.93  0.07  0.41  1.0
  H  H19  1  0.02  0.97  0.22  1.0
  H  H20  1  0.65  0.16  0.07  1.0
  H  H21  1  0.5  0.37  0.2  1.0
  H  H22  1  0.17  0.76  0.1  1.0
  C  C23  1  0.92  0.67  0.83  1.0
  C  C24  1  0.75  0.46  0.47  1.0
  C  C25  1  0.98  0.5  0.81  1.0
  C  C26  1  0.69  0.63  0.49  1.0
  C  C27  1  0.84  0.52  0.79  1.0
  C  C28  1  0.82  0.61  0.51  1.0
  C  C29  1  0.88  0.34  0.86  1.0
  C  C30  1  0.79  0.79  0.44  1.0
  C  C31  1  0.04  0.11  0.94  1.0
  C  C32  1  0.63  0.03  0.36  1.0
  C  C33  1  0.14  0.07  0.94  1.0
  C  C34  1  0.53  0.06  0.36  1.0
  C  C35  1  0.14  0.29  0.86  1.0
  C  C36  1  0.53  0.85  0.43  1.0
  C  C37  1  0.48  0.17  0.18  1.0
  C  C38  1  0.19  0.97  0.11  1.0
  C  C39  1  0.3  0.28  0.87  1.0
  C  C40  1  0.37  0.86  0.43  1.0
  C  C41  1  0.54  0.95  0.34  1.0
  C  C42  1  0.12  0.19  0.96  1.0
  C  C43  1  0.94  0.52  0.13  1.0
  C  C44  1  0.73  0.61  0.17  1.0
  C  C45  1  0.07  0.43  0.51  1.0
  C  C46  1  0.59  0.71  0.78  1.0
  C  C47  1  0.25  0.18  0.46  1.0
  C  C48  1  0.42  0.96  0.84  1.0
  N  N49  1  0.87  0.73  0.02  1.0
  N  N50  1  0.8  0.4  0.28  1.0
  O  O51  1  0.01  0.7  0.59  1.0
  O  O52  1  0.66  0.44  0.7  1.0
  O  O53  1  0.0  0.78  0.91  1.0
  O  O54  1  0.67  0.36  0.39  1.0
  O  O55  1  0.01  0.36  0.88  1.0
  O  O56  1  0.66  0.77  0.42  1.0
  O  O57  1  0.75  0.72  0.72  1.0
  O  O58  1  0.92  0.41  0.58  1.0
  F  F59  1  0.62  0.85  0.0  1.0
  F  F60  1  0.05  0.29  0.3  1.0

data_CuH22C26N2(O4F)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.62
_cell_length_b   8.02
_cell_length_c   11.44
_cell_angle_alpha   83.7
_cell_angle_beta   83.05
_cell_angle_gamma   85.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH22C26N2(O4F)2
_chemical_formula_sum   'Cu1 H22 C26 N2 O8 F2'
_cell_volume   598.0
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.02  0.97  0.22  1.0
  H  H2  1  0.08  0.08  0.66  1.0
  H  H3  1  0.1  0.12  0.18  1.0
  H  H4  1  0.13  0.48  0.57  1.0
  H  H5  1  0.17  0.76  0.1  1.0
  H  H6  1  0.2  0.25  0.86  1.0
  H  H7  1  0.2  0.97  0.54  1.0
  H  H8  1  0.46  0.16  0.76  1.0
  H  H9  1  0.47  0.88  0.44  1.0
  H  H10  1  0.5  0.37  0.2  1.0
  H  H11  1  0.53  0.66  0.73  1.0
  H  H12  1  0.57  0.02  0.11  1.0
  H  H13  1  0.58  0.05  0.64  1.0
  H  H14  1  0.65  0.16  0.07  1.0
  H  H15  1  0.69  0.27  0.47  1.0
  H  H16  1  0.74  0.06  0.89  1.0
  H  H17  1  0.79  0.57  0.1  1.0
  H  H18  1  0.81  0.17  0.06  1.0
  H  H19  1  0.86  0.97  0.24  1.0
  H  H20  1  0.88  0.56  0.2  1.0
  H  H21  1  0.93  0.07  0.41  1.0
  H  H22  1  0.98  0.86  0.83  1.0
  C  C23  1  0.04  0.11  0.94  1.0
  C  C24  1  0.07  0.43  0.51  1.0
  C  C25  1  0.12  0.19  0.96  1.0
  C  C26  1  0.14  0.29  0.86  1.0
  C  C27  1  0.14  0.07  0.94  1.0
  C  C28  1  0.19  0.97  0.11  1.0
  C  C29  1  0.25  0.18  0.46  1.0
  C  C30  1  0.3  0.28  0.87  1.0
  C  C31  1  0.37  0.86  0.43  1.0
  C  C32  1  0.42  0.96  0.84  1.0
  C  C33  1  0.48  0.17  0.18  1.0
  C  C34  1  0.53  0.06  0.36  1.0
  C  C35  1  0.53  0.85  0.43  1.0
  C  C36  1  0.54  0.95  0.34  1.0
  C  C37  1  0.59  0.71  0.78  1.0
  C  C38  1  0.63  0.03  0.36  1.0
  C  C39  1  0.69  0.63  0.49  1.0
  C  C40  1  0.73  0.61  0.17  1.0
  C  C41  1  0.75  0.46  0.47  1.0
  C  C42  1  0.79  0.79  0.44  1.0
  C  C43  1  0.82  0.61  0.51  1.0
  C  C44  1  0.84  0.52  0.79  1.0
  C  C45  1  0.88  0.34  0.86  1.0
  C  C46  1  0.92  0.67  0.83  1.0
  C  C47  1  0.94  0.52  0.13  1.0
  C  C48  1  0.98  0.5  0.81  1.0
  N  N49  1  0.8  0.4  0.28  1.0
  N  N50  1  0.87  0.73  0.02  1.0
  O  O51  1  0.0  0.78  0.91  1.0
  O  O52  1  0.01  0.7  0.59  1.0
  O  O53  1  0.01  0.36  0.88  1.0
  O  O54  1  0.66  0.77  0.42  1.0
  O  O55  1  0.66  0.44  0.7  1.0
  O  O56  1  0.67  0.36  0.39  1.0
  O  O57  1  0.75  0.72  0.72  1.0
  O  O58  1  0.92  0.41  0.58  1.0
  F  F59  1  0.05  0.29  0.3  1.0
  F  F60  1  0.62  0.85  0.0  1.0

Cu H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C C C N N O O O O O O O O F F