data_CuH18PdC18(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.34
_cell_length_c   8.93
_cell_angle_alpha   116.91
_cell_angle_beta   107.32
_cell_angle_gamma   95.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH18PdC18(N3O)2
_chemical_formula_sum   'Cu1 H18 Pd1 C18 N6 O2'
_cell_volume   494.46
_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  0.84  0.35  0.67  1.0
  H  H2  1  0.8  0.63  0.67  1.0
  H  H3  1  0.94  0.19  0.11  1.0
  H  H4  1  0.7  0.79  0.24  1.0
  H  H5  1  0.38  0.51  0.96  1.0
  H  H6  1  0.27  0.48  0.39  1.0
  H  H7  1  0.18  0.36  0.38  1.0
  H  H8  1  0.47  0.63  0.96  1.0
  H  H9  1  0.42  0.81  0.07  1.0
  H  H10  1  0.22  0.17  0.28  1.0
  H  H11  1  0.98  0.2  0.8  1.0
  H  H12  1  0.66  0.79  0.55  1.0
  H  H13  1  0.69  0.94  0.4  1.0
  H  H14  1  0.95  0.04  0.95  1.0
  H  H15  1  0.94  0.75  0.97  1.0
  H  H16  1  0.71  0.23  0.37  1.0
  H  H17  1  0.54  0.25  0.11  1.0
  H  H18  1  0.1  0.73  0.24  1.0
  Pd  Pd19  1  0.73  0.84  0.67  1.0
  C  C20  1  0.9  0.53  0.52  1.0
  C  C21  1  0.74  0.45  0.82  1.0
  C  C22  1  0.57  0.78  0.38  1.0
  C  C23  1  0.07  0.2  0.97  1.0
  C  C24  1  0.72  0.5  0.41  1.0
  C  C25  1  0.93  0.49  0.93  1.0
  C  C26  1  0.52  0.57  0.77  1.0
  C  C27  1  0.12  0.41  0.58  1.0
  C  C28  1  0.51  0.04  0.91  1.0
  C  C29  1  0.13  0.94  0.44  1.0
  C  C30  1  0.65  0.42  0.73  1.0
  C  C31  1  0.99  0.57  0.62  1.0
  C  C32  1  0.79  0.3  0.39  1.0
  C  C33  1  0.85  0.68  0.96  1.0
  C  C34  1  0.93  0.78  0.18  1.0
  C  C35  1  0.71  0.2  0.17  1.0
  C  C36  1  0.13  0.27  0.42  1.0
  C  C37  1  0.51  0.71  0.93  1.0
  N  N38  1  0.91  0.56  0.87  1.0
  N  N39  1  0.73  0.43  0.48  1.0
  N  N40  1  0.89  0.32  0.59  1.0
  N  N41  1  0.75  0.67  0.75  1.0
  N  N42  1  0.84  0.83  0.22  1.0
  N  N43  1  0.81  0.16  0.12  1.0
  O  O44  1  0.98  0.45  0.23  1.0
  O  O45  1  0.66  0.54  0.11  1.0

data_CuH18PdC18(N3O)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.11
_cell_length_b   8.34
_cell_length_c   8.93
_cell_angle_alpha   116.91
_cell_angle_beta   107.32
_cell_angle_gamma   95.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH18PdC18(N3O)2
_chemical_formula_sum   'Cu1 H18 Pd1 C18 N6 O2'
_cell_volume   494.46
_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  0.1  0.73  0.24  1.0
  H  H2  1  0.18  0.36  0.38  1.0
  H  H3  1  0.22  0.17  0.28  1.0
  H  H4  1  0.27  0.48  0.39  1.0
  H  H5  1  0.38  0.51  0.96  1.0
  H  H6  1  0.42  0.81  0.07  1.0
  H  H7  1  0.47  0.63  0.96  1.0
  H  H8  1  0.54  0.25  0.11  1.0
  H  H9  1  0.66  0.79  0.55  1.0
  H  H10  1  0.69  0.94  0.4  1.0
  H  H11  1  0.7  0.79  0.24  1.0
  H  H12  1  0.71  0.23  0.37  1.0
  Pd  Pd13  1  0.73  0.84  0.67  1.0
  H  H14  1  0.8  0.63  0.67  1.0
  H  H15  1  0.84  0.35  0.67  1.0
  H  H16  1  0.94  0.75  0.97  1.0
  H  H17  1  0.94  0.19  0.11  1.0
  H  H18  1  0.95  0.04  0.95  1.0
  H  H19  1  0.98  0.2  0.8  1.0
  C  C20  1  0.07  0.2  0.97  1.0
  C  C21  1  0.12  0.41  0.58  1.0
  C  C22  1  0.13  0.94  0.44  1.0
  C  C23  1  0.13  0.27  0.42  1.0
  C  C24  1  0.51  0.71  0.93  1.0
  C  C25  1  0.51  0.04  0.91  1.0
  C  C26  1  0.52  0.57  0.77  1.0
  C  C27  1  0.57  0.78  0.38  1.0
  C  C28  1  0.65  0.42  0.73  1.0
  C  C29  1  0.71  0.2  0.17  1.0
  C  C30  1  0.72  0.5  0.41  1.0
  C  C31  1  0.74  0.45  0.82  1.0
  C  C32  1  0.79  0.3  0.39  1.0
  C  C33  1  0.85  0.68  0.96  1.0
  C  C34  1  0.9  0.53  0.52  1.0
  C  C35  1  0.93  0.49  0.93  1.0
  C  C36  1  0.93  0.78  0.18  1.0
  C  C37  1  0.99  0.57  0.62  1.0
  N  N38  1  0.73  0.43  0.48  1.0
  N  N39  1  0.75  0.67  0.75  1.0
  N  N40  1  0.81  0.16  0.12  1.0
  N  N41  1  0.84  0.83  0.22  1.0
  N  N42  1  0.89  0.32  0.59  1.0
  N  N43  1  0.91  0.56  0.87  1.0
  O  O44  1  0.66  0.54  0.11  1.0
  O  O45  1  0.98  0.45  0.23  1.0

Cu H H H H H H H H H H H H H H H H H H Pd C C C C C C C C C C C C C C C C C C N N N N N N O O