data_MnH16C26(N4O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.32
_cell_length_c   13.74
_cell_angle_alpha   78.69
_cell_angle_beta   84.18
_cell_angle_gamma   68.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH16C26(N4O)2
_chemical_formula_sum   'Mn1 H16 C26 N8 O2'
_cell_volume   646.65
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.16  0.2  0.3  1.0
  H  H2  1  0.97  0.96  0.16  1.0
  H  H3  1  0.29  0.92  0.96  1.0
  H  H4  1  0.84  0.24  0.5  1.0
  H  H5  1  0.5  0.89  0.88  1.0
  H  H6  1  0.64  0.26  0.58  1.0
  H  H7  1  0.51  0.4  0.66  1.0
  H  H8  1  0.63  0.75  0.8  1.0
  H  H9  1  0.29  0.44  0.72  1.0
  H  H10  1  0.85  0.72  0.74  1.0
  H  H11  1  0.24  0.65  0.23  1.0
  H  H12  1  0.9  0.5  0.23  1.0
  H  H13  1  0.51  0.19  0.98  1.0
  H  H14  1  0.62  0.96  0.48  1.0
  H  H15  1  0.81  0.99  0.77  1.0
  H  H16  1  0.32  0.17  0.69  1.0
  C  C17  1  0.35  0.75  0.51  1.0
  C  C18  1  0.79  0.4  0.95  1.0
  C  C19  1  0.25  0.03  0.67  1.0
  C  C20  1  0.89  0.12  0.79  1.0
  C  C21  1  0.8  0.45  0.51  1.0
  C  C22  1  0.33  0.71  0.95  1.0
  C  C23  1  0.43  0.54  0.12  1.0
  C  C24  1  0.7  0.61  0.34  1.0
  C  C25  1  0.55  0.29  0.95  1.0
  C  C26  1  0.59  0.86  0.51  1.0
  C  C27  1  0.99  0.87  0.12  1.0
  C  C28  1  0.14  0.29  0.35  1.0
  C  C29  1  0.77  0.29  0.79  1.0
  C  C30  1  0.37  0.86  0.68  1.0
  C  C31  1  0.09  0.37  0.21  1.0
  C  C32  1  0.04  0.78  0.25  1.0
  C  C33  1  0.82  0.68  0.73  1.0
  C  C34  1  0.32  0.48  0.74  1.0
  C  C35  1  0.94  0.91  0.95  1.0
  C  C36  1  0.19  0.24  0.52  1.0
  C  C37  1  0.74  0.1  0.11  1.0
  C  C38  1  0.4  0.05  0.35  1.0
  C  C39  1  0.58  0.01  0.58  1.0
  C  C40  1  0.55  0.15  0.89  1.0
  C  C41  1  0.49  0.86  0.35  1.0
  C  C42  1  0.64  0.3  0.11  1.0
  N  N43  1  0.18  0.47  0.67  1.0
  N  N44  1  0.96  0.69  0.8  1.0
  N  N45  1  0.98  0.94  0.51  1.0
  N  N46  1  0.16  0.21  0.96  1.0
  N  N47  1  0.34  0.39  0.4  1.0
  N  N48  1  0.8  0.76  0.06  1.0
  N  N49  1  0.45  0.08  0.27  1.0
  N  N50  1  0.68  0.08  0.2  1.0
  O  O51  1  0.41  0.45  0.74  1.0
  O  O52  1  0.72  0.71  0.73  1.0

data_MnH16C26(N4O)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.06
_cell_length_b   7.32
_cell_length_c   13.74
_cell_angle_alpha   78.69
_cell_angle_beta   84.18
_cell_angle_gamma   68.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH16C26(N4O)2
_chemical_formula_sum   'Mn1 H16 C26 N8 O2'
_cell_volume   646.65
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.16  0.2  0.3  1.0
  H  H2  1  0.24  0.65  0.23  1.0
  H  H3  1  0.29  0.44  0.72  1.0
  H  H4  1  0.29  0.92  0.96  1.0
  H  H5  1  0.32  0.17  0.69  1.0
  H  H6  1  0.5  0.89  0.88  1.0
  H  H7  1  0.51  0.4  0.66  1.0
  H  H8  1  0.51  0.19  0.98  1.0
  H  H9  1  0.62  0.96  0.48  1.0
  H  H10  1  0.63  0.75  0.8  1.0
  H  H11  1  0.64  0.26  0.58  1.0
  H  H12  1  0.81  0.99  0.77  1.0
  H  H13  1  0.84  0.24  0.5  1.0
  H  H14  1  0.85  0.72  0.74  1.0
  H  H15  1  0.9  0.5  0.23  1.0
  H  H16  1  0.97  0.96  0.16  1.0
  C  C17  1  0.04  0.78  0.25  1.0
  C  C18  1  0.09  0.37  0.21  1.0
  C  C19  1  0.14  0.29  0.35  1.0
  C  C20  1  0.19  0.24  0.52  1.0
  C  C21  1  0.25  0.03  0.67  1.0
  C  C22  1  0.32  0.48  0.74  1.0
  C  C23  1  0.33  0.71  0.95  1.0
  C  C24  1  0.35  0.75  0.51  1.0
  C  C25  1  0.37  0.86  0.68  1.0
  C  C26  1  0.4  0.05  0.35  1.0
  C  C27  1  0.43  0.54  0.12  1.0
  C  C28  1  0.49  0.86  0.35  1.0
  C  C29  1  0.55  0.29  0.95  1.0
  C  C30  1  0.55  0.15  0.89  1.0
  C  C31  1  0.58  0.01  0.58  1.0
  C  C32  1  0.59  0.86  0.51  1.0
  C  C33  1  0.64  0.3  0.11  1.0
  C  C34  1  0.7  0.61  0.34  1.0
  C  C35  1  0.74  0.1  0.11  1.0
  C  C36  1  0.77  0.29  0.79  1.0
  C  C37  1  0.79  0.4  0.95  1.0
  C  C38  1  0.8  0.45  0.51  1.0
  C  C39  1  0.82  0.68  0.73  1.0
  C  C40  1  0.89  0.12  0.79  1.0
  C  C41  1  0.94  0.91  0.95  1.0
  C  C42  1  0.99  0.87  0.12  1.0
  N  N43  1  0.16  0.21  0.96  1.0
  N  N44  1  0.18  0.47  0.67  1.0
  N  N45  1  0.34  0.39  0.4  1.0
  N  N46  1  0.45  0.08  0.27  1.0
  N  N47  1  0.68  0.08  0.2  1.0
  N  N48  1  0.8  0.76  0.06  1.0
  N  N49  1  0.96  0.69  0.8  1.0
  N  N50  1  0.98  0.94  0.51  1.0
  O  O51  1  0.41  0.45  0.74  1.0
  O  O52  1  0.72  0.71  0.73  1.0

Mn 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 N N N N N N O O
Mn 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 N N N N N N O O 0 35 - - - 0 18 - o - 0 46 o o - 1 28 o o o 1 31 o o o 2 27 o o o 2 32 + o o 3 22 o o o 3 5 o o o 3 46 o + o 4 6 o o o 4 21 o o o 4 36 + o o 4 45 o - o 5 8 o o o 6 7 o o o 7 51 o o o 8 52 o o o 9 34 o o o 9 43 o o o 10 33 o o o 10 44 o o o 11 32 o o o 11 23 o o o 12 31 + o o 12 24 o o o 13 25 o o o 13 18 o o o 13 40 o o o 14 26 o o o 14 39 o + o 15 20 o + o 16 19 o o o 16 36 o o o 17 45 - o o 17 41 o o o 17 30 o o o 17 26 o o o 18 29 o o o 18 25 o o o 18 42 o o + 18 37 o o + 18 46 + o o 19 30 o - o 19 36 o o o 20 29 o o o 21 36 + o o 23 42 o o o 24 41 o o o 25 40 o o o 26 39 o + o 27 48 o o o 28 36 o o o 28 47 o o o 33 52 o o o 34 51 o o o 35 48 o o + 36 38 o o o 36 39 o o o 36 47 o o o 36 43 o o o 37 50 o o o 37 42 o o o 37 48 o - o 38 41 o - o 38 49 o o o 