data_MoRhN5ClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.53
_cell_length_b   5.48
_cell_length_c   11.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRhN5ClO4
_chemical_formula_sum   'Mo4 Rh4 N20 Cl4 O16'
_cell_volume   852.29
_cell_formula_units_Z   4
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
  Mo  Mo0  1  0.96  0.37  0.76  1.0
  Mo  Mo1  1  0.2  0.37  0.99  1.0
  Mo  Mo2  1  0.57  0.11  0.74  1.0
  Mo  Mo3  1  0.34  0.11  0.51  1.0
  Rh  Rh4  1  0.41  0.11  0.16  1.0
  Rh  Rh5  1  0.65  0.11  0.59  1.0
  Rh  Rh6  1  0.12  0.37  0.34  1.0
  Rh  Rh7  1  0.88  0.37  0.91  1.0
  N  N8  1  0.29  0.69  0.96  1.0
  N  N9  1  0.53  0.05  0.29  1.0
  N  N10  1  0.24  0.43  0.54  1.0
  N  N11  1  0.01  0.78  0.21  1.0
  N  N12  1  0.24  0.78  0.54  1.0
  N  N13  1  0.01  0.43  0.21  1.0
  N  N14  1  0.29  0.05  0.96  1.0
  N  N15  1  0.53  0.69  0.29  1.0
  N  N16  1  0.2  0.11  0.46  1.0
  N  N17  1  0.43  0.11  0.29  1.0
  N  N18  1  0.33  0.37  0.04  1.0
  N  N19  1  0.1  0.37  0.21  1.0
  N  N20  1  0.74  0.68  0.23  1.0
  N  N21  1  0.98  0.06  0.52  1.0
  N  N22  1  0.79  0.42  0.27  1.0
  N  N23  1  0.56  0.79  0.98  1.0
  N  N24  1  0.79  0.79  0.27  1.0
  N  N25  1  0.56  0.42  0.98  1.0
  N  N26  1  0.74  0.06  0.23  1.0
  N  N27  1  0.98  0.68  0.52  1.0
  Cl  Cl28  1  0.68  0.11  0.03  1.0
  Cl  Cl29  1  0.45  0.11  0.22  1.0
  Cl  Cl30  1  0.85  0.37  0.47  1.0
  Cl  Cl31  1  0.08  0.37  0.28  1.0
  O  O32  1  0.51  0.21  0.84  1.0
  O  O33  1  0.75  0.0  0.91  1.0
  O  O34  1  0.02  0.48  0.66  1.0
  O  O35  1  0.78  0.26  0.59  1.0
  O  O36  1  0.02  0.26  0.66  1.0
  O  O37  1  0.78  0.48  0.59  1.0
  O  O38  1  0.51  0.0  0.84  1.0
  O  O39  1  0.75  0.21  0.91  1.0
  O  O40  1  0.52  0.37  0.37  1.0
  O  O41  1  0.75  0.37  0.88  1.0
  O  O42  1  0.01  0.11  0.13  1.0
  O  O43  1  0.78  0.11  0.62  1.0
  O  O44  1  0.25  0.37  0.86  1.0
  O  O45  1  0.01  0.37  0.89  1.0
  O  O46  1  0.29  0.11  0.64  1.0
  O  O47  1  0.52  0.11  0.61  1.0

data_MoRhN5ClO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.48
_cell_length_b   11.5
_cell_length_c   13.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoRhN5ClO4
_chemical_formula_sum   'Mo4 Rh4 N20 Cl4 O16'
_cell_volume   852.29
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mo  Mo0  2  0.13  0.51  0.7  1.0
  Mo  Mo1  2  0.13  0.74  0.93  1.0
  Rh  Rh2  2  0.13  0.09  0.85  1.0
  Rh  Rh3  2  0.13  0.66  0.62  1.0
  N  N4  2  0.13  0.79  0.07  1.0
  N  N5  2  0.13  0.96  0.83  1.0
  N  N6  2  0.18  0.02  0.52  1.0
  N  N7  2  0.18  0.73  0.29  1.0
  N  N8  2  0.19  0.29  0.97  1.0
  N  N9  2  0.19  0.96  0.74  1.0
  N  N10  2  0.44  0.98  0.48  1.0
  N  N11  2  0.44  0.27  0.71  1.0
  N  N12  2  0.45  0.71  0.03  1.0
  N  N13  2  0.45  0.04  0.26  1.0
  Cl  Cl14  2  0.13  0.03  0.82  1.0
  Cl  Cl15  2  0.13  0.22  0.58  1.0
  O  O16  2  0.02  0.34  0.52  1.0
  O  O17  2  0.02  0.41  0.75  1.0
  O  O18  2  0.13  0.12  0.25  1.0
  O  O19  2  0.13  0.61  0.98  1.0
  O  O20  2  0.13  0.63  0.49  1.0
  O  O21  2  0.13  0.64  0.75  1.0
  O  O22  2  0.24  0.41  0.75  1.0
  O  O23  2  0.24  0.34  0.52  1.0

Mo Mo Mo Mo Rh Rh Rh Rh N N N N N N N N N N N N N N N N N N N N Cl Cl Cl Cl O O O O O O O O O O O O O O O O
Mo Mo Mo Mo Rh Rh Rh Rh N N N N N N N N N N N N N N N N N N N N Cl Cl Cl Cl O O O O O O O O O O O O O O O O 0 36 + o o 0 34 + o o 0 45 + o o 0 7 o o o 1 44 o o o 1 18 o o + 1 8 o o o 1 14 o o o 2 38 o o o 2 47 o o o 2 32 o o o 2 5 o o o 3 16 o o o 3 46 o o o 3 10 o o o 3 12 o - o 4 29 o o o 4 18 o o o 5 47 o o o 5 43 o o o 5 35 o o o 6 31 o o o 6 16 o o o 7 39 o o o 7 41 o o o 7 45 + o o 8 44 o o o 8 18 o o + 8 14 o + o 9 29 o o o 9 17 o o o 9 15 o - o 9 40 o o o 10 16 o o o 10 46 o o o 10 12 o o o 11 13 o o o 11 42 o + o 12 16 o + o 12 46 o + o 13 31 o o o 13 19 o o o 13 42 o o o 14 44 o o o 14 18 o o + 15 40 o o o 16 46 o o o 17 29 o o o 17 40 o o o 18 44 o o - 19 31 o o o 19 42 o o o 20 24 o o o 20 22 o o o 21 27 o - o 21 36 + o o 23 38 o + o 23 25 o o o 24 26 o + o 25 32 o o o 27 34 + o o 28 33 o o - 28 39 o o - 30 35 o o o 30 37 o o o 32 38 o o o 33 39 o o o 34 36 o o o 35 43 o o o 35 37 o o o 39 41 o o o 
MoRhN5O4Cl crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Rh(2); one O(8); and two equivalent O(1,3) atoms. The Mo(1)-Rh(2) bond length is 2.05 Å. The Mo(1)-O(8) bond length is 1.64 Å. Both Mo(1)-O(1,3) bond lengths are 1.49 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(5), one N(6), one O(7), and one O(8) atom. The Mo(2)-N(1) bond length is 2.22 Å. The Mo(2)-N(3) bond length is 2.22 Å. The Mo(2)-N(5) bond length is 1.91 Å. The Mo(2)-N(6) bond length is 2.86 Å. The Mo(2)-O(7) bond length is 1.64 Å. The Mo(2)-O(8) bond length is 2.77 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a single-bond geometry to one N(3), one N(5), and one Cl(2) atom. The Rh(1)-N(3) bond length is 2.86 Å. The Rh(1)-N(5) bond length is 2.32 Å. The Rh(1)-Cl(2) bond length is 0.78 Å. In the second Rh site, Rh(2) is bonded in a 4-coordinate geometry to one Mo(1), one O(4), one O(6), and one O(8) atom. The Rh(2)-O(4) bond length is 2.03 Å. The Rh(2)-O(6) bond length is 1.83 Å. The Rh(2)-O(8) bond length is 1.75 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mo(2), one N(3), one N(5), and one O(7) atom. The N(1)-N(3) bond length is 1.94 Å. The N(1)-N(5) bond length is 2.04 Å. The N(1)-O(7) bond length is 2.19 Å. In the second N site, N(2) is bonded in a 4-coordinate geometry to one N(4), one N(6), one O(5), and one Cl(2) atom. The N(2)-N(4) bond length is 1.94 Å. The N(2)-N(6) bond length is 1.28 Å. The N(2)-O(5) bond length is 1.99 Å. The N(2)-Cl(2) bond length is 1.37 Å. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Mo(2), one Rh(1), one N(1), one N(5), and one O(7) atom. The N(3)-N(5) bond length is 2.04 Å. The N(3)-O(7) bond length is 2.19 Å. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one N(2) and one O(5) atom. The N(4)-O(5) bond length is 1.99 Å. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Mo(2), one Rh(1), one N(1), and one N(3) atom. In the sixth N site, N(6) is bonded in a single-bond geometry to one Mo(2), one N(2), one O(5), and one Cl(2) atom. The N(6)-O(5) bond length is 2.05 Å. The N(6)-Cl(2) bond length is 0.83 Å. In the seventh N site, N(7) is bonded in a distorted water-like geometry to one N(7) and two equivalent N(9) atoms. The N(7)-N(7) bond length is 0.99 Å. There is one shorter (1.63 Å) and one longer (2.04 Å) N(7)-N(9) bond length. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one N(10); one O(1,3); and one Cl(1) atom. The N(8)-N(10) bond length is 2.04 Å. The N(8)-O(1,3) bond length is 2.06 Å. The N(8)-Cl(1) bond length is 2.49 Å. In the ninth N site, N(9) is bonded in a 4-coordinate geometry to one N(9), two equivalent N(7), and one Cl(1) atom. The N(9)-N(9) bond length is 2.15 Å. The N(9)-Cl(1) bond length is 2.44 Å. In the tenth N site, N(10) is bonded in a 3-coordinate geometry to one N(8); one O(1,3); and one Cl(1) atom. The N(10)-O(1,3) bond length is 2.06 Å. The N(10)-Cl(1) bond length is 2.49 Å. There are seven inequivalent O sites. In the first O site, O(1,3) is bonded in a 3-coordinate geometry to one Mo(1); one N(8); and one O(1,3) atom. The O(1,3)-O(1,3) bond length is 1.16 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one O(4) and one Cl(1) atom. The O(2)-O(4) bond length is 1.16 Å. The O(2)-Cl(1) bond length is 1.78 Å. In the third O site, O(4) is bonded in a 4-coordinate geometry to one Rh(2), one O(2), one O(6), and one Cl(1) atom. The O(4)-O(6) bond length is 0.91 Å. The O(4)-Cl(1) bond length is 1.78 Å. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one N(2), one N(4), and one N(6) atom. In the fifth O site, O(6) is bonded in an L-shaped geometry to one Rh(2) and one O(4) atom. In the sixth O site, O(7) is bonded in a single-bond geometry to one Mo(2), one N(1), and one N(3) atom. In the seventh O site, O(8) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Rh(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one N(10), one N(8), one N(9), one O(2), and one O(4) atom. In the second Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Rh(1), one N(2), and one N(6) atom.