data_CuH28C20S4(NO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   10.42
_cell_length_c   10.74
_cell_angle_alpha   96.18
_cell_angle_beta   92.38
_cell_angle_gamma   104.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH28C20S4(NO)4
_chemical_formula_sum   'Cu1 H28 C20 S4 N4 O4'
_cell_volume   791.19
_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  0.14  0.06  0.04  1.0
  H  H2  1  0.19  0.73  0.61  1.0
  H  H3  1  0.82  0.36  0.87  1.0
  H  H4  1  0.51  0.43  0.78  1.0
  H  H5  1  0.72  0.74  0.81  1.0
  H  H6  1  0.61  0.04  0.84  1.0
  H  H7  1  0.3  0.53  0.28  1.0
  H  H8  1  0.03  0.26  0.37  1.0
  H  H9  1  0.5  0.03  0.48  1.0
  H  H10  1  0.83  0.76  0.17  1.0
  H  H11  1  0.72  0.26  0.43  1.0
  H  H12  1  0.6  0.52  0.21  1.0
  H  H13  1  0.37  0.86  0.27  1.0
  H  H14  1  0.95  0.93  0.38  1.0
  H  H15  1  0.7  0.76  0.04  1.0
  H  H16  1  0.63  0.03  0.61  1.0
  H  H17  1  0.94  0.67  0.54  1.0
  H  H18  1  0.38  0.12  0.11  1.0
  H  H19  1  0.79  0.2  0.49  1.0
  H  H20  1  0.54  0.59  0.16  1.0
  H  H21  1  0.91  0.7  0.06  1.0
  H  H22  1  0.42  0.09  0.59  1.0
  H  H23  1  0.11  0.35  1.0  1.0
  H  H24  1  0.22  0.44  0.65  1.0
  H  H25  1  0.03  0.03  0.55  1.0
  H  H26  1  0.29  0.76  0.1  1.0
  H  H27  1  0.13  0.57  0.51  1.0
  H  H28  1  0.2  0.22  0.14  1.0
  C  C29  1  0.09  0.4  0.8  1.0
  C  C30  1  0.24  0.39  0.85  1.0
  C  C31  1  0.27  0.06  0.87  1.0
  C  C32  1  0.06  0.73  0.78  1.0
  C  C33  1  0.87  0.1  0.72  1.0
  C  C34  1  0.45  0.69  0.93  1.0
  C  C35  1  0.36  0.49  0.48  1.0
  C  C36  1  0.96  0.3  0.17  1.0
  C  C37  1  0.25  0.81  0.46  1.0
  C  C38  1  0.08  0.98  0.19  1.0
  C  C39  1  0.95  0.78  0.88  1.0
  C  C40  1  0.38  0.01  0.77  1.0
  C  C41  1  0.47  0.6  0.7  1.0
  C  C42  1  0.86  0.19  0.95  1.0
  C  C43  1  0.56  0.65  0.28  1.0
  C  C44  1  0.77  0.14  0.37  1.0
  C  C45  1  0.82  0.3  0.52  1.0
  C  C46  1  0.51  0.49  0.13  1.0
  C  C47  1  0.17  0.12  0.51  1.0
  C  C48  1  0.16  0.67  0.14  1.0
  S  S49  1  0.65  0.39  0.87  1.0
  S  S50  1  0.68  0.4  0.78  1.0
  S  S51  1  0.86  0.85  0.51  1.0
  S  S52  1  0.47  0.94  0.14  1.0
  N  N53  1  0.58  0.75  0.61  1.0
  N  N54  1  0.75  0.04  0.04  1.0
  N  N55  1  0.23  0.6  0.55  1.0
  N  N56  1  0.1  0.19  0.1  1.0
  O  O57  1  0.67  0.44  0.31  1.0
  O  O58  1  0.66  0.35  0.34  1.0
  O  O59  1  0.98  0.34  0.71  1.0
  O  O60  1  0.35  0.45  0.93  1.0

data_CuH28C20S4(NO)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.36
_cell_length_b   10.42
_cell_length_c   10.74
_cell_angle_alpha   96.18
_cell_angle_beta   92.38
_cell_angle_gamma   104.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH28C20S4(NO)4
_chemical_formula_sum   'Cu1 H28 C20 S4 N4 O4'
_cell_volume   791.19
_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  0.03  0.26  0.37  1.0
  H  H2  1  0.03  0.03  0.55  1.0
  H  H3  1  0.11  0.35  1.0  1.0
  H  H4  1  0.13  0.57  0.51  1.0
  H  H5  1  0.14  0.06  0.04  1.0
  H  H6  1  0.19  0.73  0.61  1.0
  H  H7  1  0.2  0.22  0.14  1.0
  H  H8  1  0.22  0.44  0.65  1.0
  H  H9  1  0.29  0.76  0.1  1.0
  H  H10  1  0.3  0.53  0.28  1.0
  H  H11  1  0.37  0.86  0.27  1.0
  H  H12  1  0.38  0.12  0.11  1.0
  H  H13  1  0.42  0.09  0.59  1.0
  H  H14  1  0.5  0.03  0.48  1.0
  H  H15  1  0.51  0.43  0.78  1.0
  H  H16  1  0.54  0.59  0.16  1.0
  H  H17  1  0.6  0.52  0.21  1.0
  H  H18  1  0.61  0.04  0.84  1.0
  H  H19  1  0.63  0.03  0.61  1.0
  H  H20  1  0.7  0.76  0.04  1.0
  H  H21  1  0.72  0.74  0.81  1.0
  H  H22  1  0.72  0.26  0.43  1.0
  H  H23  1  0.79  0.2  0.49  1.0
  H  H24  1  0.82  0.36  0.87  1.0
  H  H25  1  0.83  0.76  0.17  1.0
  H  H26  1  0.91  0.7  0.06  1.0
  H  H27  1  0.94  0.67  0.54  1.0
  H  H28  1  0.95  0.93  0.38  1.0
  C  C29  1  0.06  0.73  0.78  1.0
  C  C30  1  0.08  0.98  0.19  1.0
  C  C31  1  0.09  0.4  0.8  1.0
  C  C32  1  0.16  0.67  0.14  1.0
  C  C33  1  0.17  0.12  0.51  1.0
  C  C34  1  0.24  0.39  0.85  1.0
  C  C35  1  0.25  0.81  0.46  1.0
  C  C36  1  0.27  0.06  0.87  1.0
  C  C37  1  0.36  0.49  0.48  1.0
  C  C38  1  0.38  0.01  0.77  1.0
  C  C39  1  0.45  0.69  0.93  1.0
  C  C40  1  0.47  0.6  0.7  1.0
  C  C41  1  0.51  0.49  0.13  1.0
  C  C42  1  0.56  0.65  0.28  1.0
  C  C43  1  0.77  0.14  0.37  1.0
  C  C44  1  0.82  0.3  0.52  1.0
  C  C45  1  0.86  0.19  0.95  1.0
  C  C46  1  0.87  0.1  0.72  1.0
  C  C47  1  0.95  0.78  0.88  1.0
  C  C48  1  0.96  0.3  0.17  1.0
  S  S49  1  0.47  0.94  0.14  1.0
  S  S50  1  0.65  0.39  0.87  1.0
  S  S51  1  0.68  0.4  0.78  1.0
  S  S52  1  0.86  0.85  0.51  1.0
  N  N53  1  0.1  0.19  0.1  1.0
  N  N54  1  0.23  0.6  0.55  1.0
  N  N55  1  0.58  0.75  0.61  1.0
  N  N56  1  0.75  0.04  0.04  1.0
  O  O57  1  0.35  0.45  0.93  1.0
  O  O58  1  0.66  0.35  0.34  1.0
  O  O59  1  0.67  0.44  0.31  1.0
  O  O60  1  0.98  0.34  0.71  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 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 S S S S N N N N O O O O