data_Zn2H15C28Br2N3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72
_cell_length_b   11.06
_cell_length_c   11.07
_cell_angle_alpha   83.98
_cell_angle_beta   87.93
_cell_angle_gamma   89.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2H15C28Br2N3O10
_chemical_formula_sum   'Zn2 H15 C28 Br2 N3 O10'
_cell_volume   1182.82
_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
  Zn  Zn0  1  0.67  0.11  0.45  1.0
  Zn  Zn1  1  0.45  0.11  0.34  1.0
  H  H2  1  0.4  0.33  0.22  1.0
  H  H3  1  0.85  0.22  0.29  1.0
  H  H4  1  0.13  0.6  0.89  1.0
  H  H5  1  0.12  0.76  0.63  1.0
  H  H6  1  0.16  0.42  0.37  1.0
  H  H7  1  0.13  0.85  0.34  1.0
  H  H8  1  0.82  0.84  0.91  1.0
  H  H9  1  0.86  0.36  0.03  1.0
  H  H10  1  0.93  0.32  0.24  1.0
  H  H11  1  0.71  0.88  0.72  1.0
  H  H12  1  0.5  0.91  0.76  1.0
  H  H13  1  0.39  0.13  0.45  1.0
  H  H14  1  0.42  0.6  0.44  1.0
  H  H15  1  0.57  0.14  0.39  1.0
  H  H16  1  0.6  0.59  0.36  1.0
  C  C17  1  0.06  0.71  0.39  1.0
  C  C18  1  0.1  0.08  0.03  1.0
  C  C19  1  0.99  0.51  0.27  1.0
  C  C20  1  0.09  0.02  0.75  1.0
  C  C21  1  0.87  0.79  0.21  1.0
  C  C22  1  0.5  0.66  0.19  1.0
  C  C23  1  0.78  1.0  0.53  1.0
  C  C24  1  0.94  0.32  0.85  1.0
  C  C25  1  0.87  0.35  0.88  1.0
  C  C26  1  0.1  0.18  0.49  1.0
  C  C27  1  0.17  0.23  0.53  1.0
  C  C28  1  0.34  0.54  0.97  1.0
  C  C29  1  0.02  0.71  0.33  1.0
  C  C30  1  0.0  0.71  0.28  1.0
  C  C31  1  0.85  0.92  0.19  1.0
  C  C32  1  0.03  0.2  0.31  1.0
  C  C33  1  0.22  0.96  0.32  1.0
  C  C34  1  0.19  0.29  0.29  1.0
  C  C35  1  0.99  0.02  0.22  1.0
  C  C36  1  0.83  0.26  0.14  1.0
  C  C37  1  0.32  0.31  0.1  1.0
  C  C38  1  0.34  0.8  0.14  1.0
  C  C39  1  0.2  0.74  0.32  1.0
  C  C40  1  0.25  0.43  0.49  1.0
  C  C41  1  0.92  0.45  0.51  1.0
  C  C42  1  0.88  0.76  0.35  1.0
  C  C43  1  0.94  0.62  0.58  1.0
  C  C44  1  0.07  0.62  0.54  1.0
  Br  Br45  1  0.5  0.02  0.44  1.0
  Br  Br46  1  0.63  0.04  0.79  1.0
  N  N47  1  0.5  0.09  0.4  1.0
  N  N48  1  0.63  0.13  0.45  1.0
  N  N49  1  0.6  0.34  0.83  1.0
  O  O50  1  0.93  0.13  0.55  1.0
  O  O51  1  0.19  0.14  0.31  1.0
  O  O52  1  0.95  0.96  0.52  1.0
  O  O53  1  0.2  0.18  0.41  1.0
  O  O54  1  0.85  0.08  0.31  1.0
  O  O55  1  0.12  0.1  0.27  1.0
  O  O56  1  0.99  0.17  0.37  1.0
  O  O57  1  0.26  0.07  0.26  1.0
  O  O58  1  0.58  0.23  0.09  1.0
  O  O59  1  0.43  0.06  0.54  1.0

data_Zn2H15C28Br2N3O10
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.72
_cell_length_b   11.06
_cell_length_c   11.07
_cell_angle_alpha   83.98
_cell_angle_beta   87.93
_cell_angle_gamma   89.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2H15C28Br2N3O10
_chemical_formula_sum   'Zn2 H15 C28 Br2 N3 O10'
_cell_volume   1182.82
_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
  Zn  Zn0  1  0.45  0.11  0.34  1.0
  Zn  Zn1  1  0.67  0.11  0.45  1.0
  H  H2  1  0.12  0.76  0.63  1.0
  H  H3  1  0.13  0.85  0.34  1.0
  H  H4  1  0.13  0.6  0.89  1.0
  H  H5  1  0.16  0.42  0.37  1.0
  H  H6  1  0.39  0.13  0.45  1.0
  H  H7  1  0.4  0.33  0.22  1.0
  H  H8  1  0.42  0.6  0.44  1.0
  H  H9  1  0.5  0.91  0.76  1.0
  H  H10  1  0.57  0.14  0.39  1.0
  H  H11  1  0.6  0.59  0.36  1.0
  H  H12  1  0.71  0.88  0.72  1.0
  H  H13  1  0.82  0.84  0.91  1.0
  H  H14  1  0.85  0.22  0.29  1.0
  H  H15  1  0.86  0.36  0.03  1.0
  H  H16  1  0.93  0.32  0.24  1.0
  C  C17  1  0.0  0.71  0.28  1.0
  C  C18  1  0.02  0.71  0.33  1.0
  C  C19  1  0.03  0.2  0.31  1.0
  C  C20  1  0.06  0.71  0.39  1.0
  C  C21  1  0.07  0.62  0.54  1.0
  C  C22  1  0.09  0.02  0.75  1.0
  C  C23  1  0.1  0.18  0.49  1.0
  C  C24  1  0.1  0.08  0.03  1.0
  C  C25  1  0.17  0.23  0.53  1.0
  C  C26  1  0.19  0.29  0.29  1.0
  C  C27  1  0.2  0.74  0.32  1.0
  C  C28  1  0.22  0.96  0.32  1.0
  C  C29  1  0.25  0.43  0.49  1.0
  C  C30  1  0.32  0.31  0.1  1.0
  C  C31  1  0.34  0.8  0.14  1.0
  C  C32  1  0.34  0.54  0.97  1.0
  C  C33  1  0.5  0.66  0.19  1.0
  C  C34  1  0.78  1.0  0.53  1.0
  C  C35  1  0.83  0.26  0.14  1.0
  C  C36  1  0.85  0.92  0.19  1.0
  C  C37  1  0.87  0.79  0.21  1.0
  C  C38  1  0.87  0.35  0.88  1.0
  C  C39  1  0.88  0.76  0.35  1.0
  C  C40  1  0.92  0.45  0.51  1.0
  C  C41  1  0.94  0.32  0.85  1.0
  C  C42  1  0.94  0.62  0.58  1.0
  C  C43  1  0.99  0.51  0.27  1.0
  C  C44  1  0.99  0.02  0.22  1.0
  Br  Br45  1  0.5  0.02  0.44  1.0
  Br  Br46  1  0.63  0.04  0.79  1.0
  N  N47  1  0.5  0.09  0.4  1.0
  N  N48  1  0.6  0.34  0.83  1.0
  N  N49  1  0.63  0.13  0.45  1.0
  O  O50  1  0.12  0.1  0.27  1.0
  O  O51  1  0.19  0.14  0.31  1.0
  O  O52  1  0.2  0.18  0.41  1.0
  O  O53  1  0.26  0.07  0.26  1.0
  O  O54  1  0.43  0.06  0.54  1.0
  O  O55  1  0.58  0.23  0.09  1.0
  O  O56  1  0.85  0.08  0.31  1.0
  O  O57  1  0.93  0.13  0.55  1.0
  O  O58  1  0.95  0.96  0.52  1.0
  O  O59  1  0.99  0.17  0.37  1.0

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