data_MnH26C22(N3O4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24
_cell_length_b   8.3
_cell_length_c   11.61
_cell_angle_alpha   101.44
_cell_angle_beta   90.51
_cell_angle_gamma   108.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH26C22(N3O4)2
_chemical_formula_sum   'Mn1 H26 C22 N6 O8'
_cell_volume   646.99
_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  0.23  0.89  0.17  1.0
  H  H2  1  0.29  0.53  0.18  1.0
  H  H3  1  0.79  0.56  0.35  1.0
  H  H4  1  0.72  0.86  1.0  1.0
  H  H5  1  0.51  0.92  0.09  1.0
  H  H6  1  0.0  0.5  0.25  1.0
  H  H7  1  0.27  0.28  0.37  1.0
  H  H8  1  0.24  0.14  0.98  1.0
  H  H9  1  0.76  0.84  0.26  1.0
  H  H10  1  0.75  0.58  0.09  1.0
  H  H11  1  0.72  0.37  0.08  1.0
  H  H12  1  0.79  0.05  0.27  1.0
  H  H13  1  0.4  0.51  0.32  1.0
  H  H14  1  0.11  0.91  0.03  1.0
  H  H15  1  0.03  0.6  0.66  1.0
  H  H16  1  0.48  0.82  0.69  1.0
  H  H17  1  0.4  0.73  0.9  1.0
  H  H18  1  0.11  0.69  0.44  1.0
  H  H19  1  0.54  0.47  0.05  1.0
  H  H20  1  0.98  0.96  0.29  1.0
  H  H21  1  0.68  0.85  0.3  1.0
  H  H22  1  0.83  0.57  0.04  1.0
  H  H23  1  0.34  0.42  0.57  1.0
  H  H24  1  0.17  1.0  0.78  1.0
  H  H25  1  0.67  0.11  0.52  1.0
  H  H26  1  0.84  0.31  0.83  1.0
  C  C27  1  0.36  0.59  0.0  1.0
  C  C28  1  0.15  0.83  0.34  1.0
  C  C29  1  0.96  0.69  0.46  1.0
  C  C30  1  0.56  0.73  0.88  1.0
  C  C31  1  0.82  0.29  0.41  1.0
  C  C32  1  0.7  0.13  0.94  1.0
  C  C33  1  0.88  0.61  0.83  1.0
  C  C34  1  0.64  0.81  0.52  1.0
  C  C35  1  0.97  0.58  0.21  1.0
  C  C36  1  0.54  0.85  0.13  1.0
  C  C37  1  0.3  0.49  0.01  1.0
  C  C38  1  0.21  0.93  0.33  1.0
  C  C39  1  0.92  0.95  0.53  1.0
  C  C40  1  0.59  0.48  0.81  1.0
  C  C41  1  0.86  0.21  0.32  1.0
  C  C42  1  0.66  0.21  0.02  1.0
  C  C43  1  0.13  0.87  0.69  1.0
  C  C44  1  0.39  0.55  0.66  1.0
  C  C45  1  0.32  0.75  0.34  1.0
  C  C46  1  0.2  0.67  0.0  1.0
  C  C47  1  0.03  0.13  0.49  1.0
  C  C48  1  0.48  0.29  0.86  1.0
  N  N49  1  0.54  0.29  0.81  1.0
  N  N50  1  0.97  0.13  0.54  1.0
  N  N51  1  0.04  0.84  0.18  1.0
  N  N52  1  0.47  0.58  0.17  1.0
  N  N53  1  0.83  0.57  0.45  1.0
  N  N54  1  0.68  0.86  0.89  1.0
  O  O55  1  0.12  0.02  0.24  1.0
  O  O56  1  0.39  0.4  0.11  1.0
  O  O57  1  0.07  0.28  0.64  1.0
  O  O58  1  0.45  0.14  0.71  1.0
  O  O59  1  0.52  0.42  0.12  1.0
  O  O60  1  1.0  1.0  0.22  1.0
  O  O61  1  0.49  0.26  0.81  1.0
  O  O62  1  0.02  0.16  0.53  1.0

data_MnH26C22(N3O4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.24
_cell_length_b   8.3
_cell_length_c   11.61
_cell_angle_alpha   101.44
_cell_angle_beta   90.51
_cell_angle_gamma   108.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH26C22(N3O4)2
_chemical_formula_sum   'Mn1 H26 C22 N6 O8'
_cell_volume   646.99
_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  0.0  0.5  0.25  1.0
  H  H2  1  0.03  0.6  0.66  1.0
  H  H3  1  0.11  0.91  0.03  1.0
  H  H4  1  0.11  0.69  0.44  1.0
  H  H5  1  0.17  1.0  0.78  1.0
  H  H6  1  0.23  0.89  0.17  1.0
  H  H7  1  0.24  0.14  0.98  1.0
  H  H8  1  0.27  0.28  0.37  1.0
  H  H9  1  0.29  0.53  0.18  1.0
  H  H10  1  0.34  0.42  0.57  1.0
  H  H11  1  0.4  0.73  0.9  1.0
  H  H12  1  0.4  0.51  0.32  1.0
  H  H13  1  0.48  0.82  0.69  1.0
  H  H14  1  0.51  0.92  0.09  1.0
  H  H15  1  0.54  0.47  0.05  1.0
  H  H16  1  0.67  0.11  0.52  1.0
  H  H17  1  0.68  0.85  0.3  1.0
  H  H18  1  0.72  0.86  1.0  1.0
  H  H19  1  0.72  0.37  0.08  1.0
  H  H20  1  0.75  0.58  0.09  1.0
  H  H21  1  0.76  0.84  0.26  1.0
  H  H22  1  0.79  0.05  0.27  1.0
  H  H23  1  0.79  0.56  0.35  1.0
  H  H24  1  0.83  0.57  0.04  1.0
  H  H25  1  0.84  0.31  0.83  1.0
  H  H26  1  0.98  0.96  0.29  1.0
  C  C27  1  0.03  0.13  0.49  1.0
  C  C28  1  0.13  0.87  0.69  1.0
  C  C29  1  0.15  0.83  0.34  1.0
  C  C30  1  0.2  0.67  0.0  1.0
  C  C31  1  0.21  0.93  0.33  1.0
  C  C32  1  0.3  0.49  0.01  1.0
  C  C33  1  0.32  0.75  0.34  1.0
  C  C34  1  0.36  0.59  0.0  1.0
  C  C35  1  0.39  0.55  0.66  1.0
  C  C36  1  0.48  0.29  0.86  1.0
  C  C37  1  0.54  0.85  0.13  1.0
  C  C38  1  0.56  0.73  0.88  1.0
  C  C39  1  0.59  0.48  0.81  1.0
  C  C40  1  0.64  0.81  0.52  1.0
  C  C41  1  0.66  0.21  0.02  1.0
  C  C42  1  0.7  0.13  0.94  1.0
  C  C43  1  0.82  0.29  0.41  1.0
  C  C44  1  0.86  0.21  0.32  1.0
  C  C45  1  0.88  0.61  0.83  1.0
  C  C46  1  0.92  0.95  0.53  1.0
  C  C47  1  0.96  0.69  0.46  1.0
  C  C48  1  0.97  0.58  0.21  1.0
  N  N49  1  0.04  0.84  0.18  1.0
  N  N50  1  0.47  0.58  0.17  1.0
  N  N51  1  0.54  0.29  0.81  1.0
  N  N52  1  0.68  0.86  0.89  1.0
  N  N53  1  0.83  0.57  0.45  1.0
  N  N54  1  0.97  0.13  0.54  1.0
  O  O55  1  0.02  0.16  0.53  1.0
  O  O56  1  0.07  0.28  0.64  1.0
  O  O57  1  0.12  0.02  0.24  1.0
  O  O58  1  0.39  0.4  0.11  1.0
  O  O59  1  0.45  0.14  0.71  1.0
  O  O60  1  0.49  0.26  0.81  1.0
  O  O61  1  0.52  0.42  0.12  1.0
  O  O62  1  1.0  1.0  0.22  1.0

Mn 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 C C N N N N N N O O O O O O O O
Mn 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 C C N N N N N N O O O O O O O O 0 14 o - o 0 8 o o - 1 51 o o o 2 52 o o o 2 13 o o o 3 53 o o o 4 54 o o o 5 36 o o o 6 35 - o o 7 55 o o o 7 47 o o o 7 13 o o o 7 23 o o o 8 14 o - + 8 56 o o + 9 21 o o o 10 22 o o o 11 42 o o o 12 41 o o o 13 45 o o o 13 52 o o o 15 53 - o o 15 43 o o o 15 29 - o o 15 33 - o o 16 34 o o o 16 44 o o o 16 30 o o o 16 54 o o o 17 30 o o o 17 46 o o + 18 29 - o o 18 45 o o o 19 59 o o o 20 60 o o o 23 44 o o o 24 43 o o o 25 39 o - o 25 34 o - o 25 47 + o o 25 31 o o o 25 62 + o o 25 50 o o o 26 61 o o o 26 49 o o o 26 48 o o o 26 32 o o o 26 40 o o o 26 33 o o o 27 37 o o o 27 46 o o o 28 38 o o o 28 45 o o o 29 53 o o o 30 54 o o o 31 41 o o o 32 42 o o + 33 40 o o o 34 39 o o o 37 46 o o o 38 45 o o o 39 50 o + o 39 62 + + o 39 47 + + o 40 61 o o o 40 48 o o o 40 49 o o o 47 62 o o o 48 61 o o o 49 61 o o o 49 58 o o o 50 62 + o o 50 57 + o o 51 60 - o o 51 55 o + o 52 56 o o o 52 59 o o o 55 60 - - o 56 59 o o o 57 62 o o o 58 61 o o o 