data_Pr10C4Br15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28
_cell_length_b   10.28
_cell_length_c   11.22
_cell_angle_alpha   70.13
_cell_angle_beta   66.25
_cell_angle_gamma   70.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10C4Br15
_chemical_formula_sum   'Pr10 C4 Br15'
_cell_volume   898.15
_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
  Pr  Pr0  1  0.34  0.49  0.28  1.0
  Pr  Pr1  1  0.85  0.68  0.69  1.0
  Pr  Pr2  1  0.58  0.14  0.46  1.0
  Pr  Pr3  1  0.61  0.03  0.51  1.0
  Pr  Pr4  1  0.69  0.8  0.85  1.0
  Pr  Pr5  1  0.5  0.37  0.12  1.0
  Pr  Pr6  1  0.98  0.98  0.43  1.0
  Pr  Pr7  1  0.2  0.19  0.53  1.0
  Pr  Pr8  1  0.15  0.52  0.65  1.0
  Pr  Pr9  1  0.04  0.65  0.32  1.0
  C  C10  1  0.21  0.77  0.7  1.0
  C  C11  1  0.98  0.4  0.27  1.0
  C  C12  1  0.21  0.88  0.62  1.0
  C  C13  1  0.98  0.29  0.35  1.0
  Br  Br14  1  0.0  0.0  0.0  1.0
  Br  Br15  1  0.07  0.19  0.66  1.0
  Br  Br16  1  0.12  0.98  0.31  1.0
  Br  Br17  1  0.71  0.72  0.44  1.0
  Br  Br18  1  0.48  0.45  0.53  1.0
  Br  Br19  1  0.02  0.03  0.21  1.0
  Br  Br20  1  0.17  0.14  0.76  1.0
  Br  Br21  1  0.66  0.44  0.13  1.0
  Br  Br22  1  0.53  0.73  0.84  1.0
  Br  Br23  1  0.53  0.9  0.01  1.0
  Br  Br24  1  0.66  0.27  0.96  1.0
  Br  Br25  1  0.44  0.12  0.61  1.0
  Br  Br26  1  0.74  0.05  0.36  1.0
  Br  Br27  1  0.54  0.5  0.16  1.0
  Br  Br28  1  0.64  0.67  0.81  1.0

data_Pr10C4Br15
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.28
_cell_length_b   10.28
_cell_length_c   11.22
_cell_angle_alpha   70.13
_cell_angle_beta   66.25
_cell_angle_gamma   70.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10C4Br15
_chemical_formula_sum   'Pr10 C4 Br15'
_cell_volume   898.15
_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
  Pr  Pr0  1  0.04  0.65  0.32  1.0
  Pr  Pr1  1  0.15  0.52  0.65  1.0
  Pr  Pr2  1  0.2  0.19  0.53  1.0
  Pr  Pr3  1  0.34  0.49  0.28  1.0
  Pr  Pr4  1  0.5  0.37  0.12  1.0
  Pr  Pr5  1  0.58  0.14  0.46  1.0
  Pr  Pr6  1  0.61  0.03  0.51  1.0
  Pr  Pr7  1  0.69  0.8  0.85  1.0
  Pr  Pr8  1  0.85  0.68  0.69  1.0
  Pr  Pr9  1  0.98  0.98  0.43  1.0
  C  C10  1  0.21  0.88  0.62  1.0
  C  C11  1  0.21  0.77  0.7  1.0
  C  C12  1  0.98  0.4  0.27  1.0
  C  C13  1  0.98  0.29  0.35  1.0
  Br  Br14  1  0.0  0.0  0.0  1.0
  Br  Br15  1  0.02  0.03  0.21  1.0
  Br  Br16  1  0.07  0.19  0.66  1.0
  Br  Br17  1  0.12  0.98  0.31  1.0
  Br  Br18  1  0.17  0.14  0.76  1.0
  Br  Br19  1  0.44  0.12  0.61  1.0
  Br  Br20  1  0.48  0.45  0.53  1.0
  Br  Br21  1  0.53  0.9  0.01  1.0
  Br  Br22  1  0.53  0.73  0.84  1.0
  Br  Br23  1  0.54  0.5  0.16  1.0
  Br  Br24  1  0.64  0.67  0.81  1.0
  Br  Br25  1  0.66  0.44  0.13  1.0
  Br  Br26  1  0.66  0.27  0.96  1.0
  Br  Br27  1  0.71  0.72  0.44  1.0
  Br  Br28  1  0.74  0.05  0.36  1.0

Pr Pr Pr Pr Pr Pr Pr Pr Pr Pr C C C C Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Pr10C4Br15 crystallizes in the triclinic P1 space group. There are eight inequivalent Pr sites. In the first Pr site, Pr(1,2) is bonded in a single-bond geometry to one Br(14) and one Br(5) atom. The Pr(1,2)-Br(14) bond length is 1.89 Å. The Pr(1,2)-Br(5) bond length is 3.49 Å. In the second Pr site, Pr(3) is bonded in a 3-coordinate geometry to one Pr(4), one Br(12), one Br(13), and one Br(5) atom. The Pr(3)-Pr(4) bond length is 1.06 Å. The Pr(3)-Br(12) bond length is 1.62 Å. The Pr(3)-Br(13) bond length is 1.66 Å. The Pr(3)-Br(5) bond length is 3.35 Å. In the third Pr site, Pr(4) is bonded in a 3-coordinate geometry to one Pr(3), one Br(12), one Br(13), and one Br(4) atom. The Pr(4)-Br(12) bond length is 1.66 Å. The Pr(4)-Br(13) bond length is 1.62 Å. The Pr(4)-Br(4) bond length is 3.35 Å. In the fourth Pr site, Pr(5,6) is bonded in a 3-coordinate geometry to one Br(10), one Br(15), and one Br(9) atom. The Pr(5,6)-Br(10) bond length is 2.18 Å. The Pr(5,6)-Br(15) bond length is 1.74 Å. The Pr(5,6)-Br(9) bond length is 1.84 Å. In the fifth Pr site, Pr(7) is bonded in a distorted single-bond geometry to one C(3), one C(4), one Br(13), one Br(3), and one Br(6) atom. The Pr(7)-C(3) bond length is 3.20 Å. The Pr(7)-C(4) bond length is 3.00 Å. The Pr(7)-Br(13) bond length is 2.48 Å. The Pr(7)-Br(3) bond length is 1.44 Å. The Pr(7)-Br(6) bond length is 2.29 Å. In the sixth Pr site, Pr(8) is bonded in a distorted single-bond geometry to one C(3), one C(4), one Br(12), one Br(2), and one Br(7) atom. The Pr(8)-C(3) bond length is 3.00 Å. The Pr(8)-C(4) bond length is 3.20 Å. The Pr(8)-Br(12) bond length is 2.48 Å. The Pr(8)-Br(2) bond length is 1.44 Å. The Pr(8)-Br(7) bond length is 2.29 Å. In the seventh Pr site, Pr(9) is bonded in a 2-coordinate geometry to one C(1), one Br(5), and one Br(7) atom. The Pr(9)-C(1) bond length is 3.07 Å. The Pr(9)-Br(5) bond length is 2.79 Å. The Pr(9)-Br(7) bond length is 3.66 Å. In the eighth Pr site, Pr(10) is bonded in a 2-coordinate geometry to one C(2), one Br(4), and one Br(6) atom. The Pr(10)-C(2) bond length is 3.07 Å. The Pr(10)-Br(4) bond length is 2.79 Å. The Pr(10)-Br(6) bond length is 3.66 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one Pr(9) and one C(3) atom. The C(1)-C(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one Pr(10) and one C(4) atom. The C(2)-C(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one Pr(7), one Pr(8), and one C(1) atom. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one Pr(7), one Pr(8), and one C(2) atom. There are fifteen inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Br(6) and one Br(7) atom. The Br(1)-Br(6) bond length is 2.57 Å. The Br(1)-Br(7) bond length is 2.70 Å. In the second Br site, Br(2) is bonded in a single-bond geometry to one Pr(8) and one Br(7) atom. The Br(2)-Br(7) bond length is 1.60 Å. In the third Br site, Br(3) is bonded in a single-bond geometry to one Pr(7) and one Br(6) atom. The Br(3)-Br(6) bond length is 1.60 Å. In the fourth Br site, Br(4) is bonded in a distorted single-bond geometry to one Pr(1,2); one Pr(10); and one Pr(4) atom. The Br(4)-Pr(1,2) bond length is 3.49 Å. In the fifth Br site, Br(5) is bonded in a 3-coordinate geometry to one Pr(1,2); one Pr(3); and one Pr(9) atom. In the sixth Br site, Br(6) is bonded in a 5-coordinate geometry to one Pr(10), one Pr(7), one Br(1), one Br(13), and one Br(3) atom. The Br(6)-Br(13) bond length is 2.42 Å. In the seventh Br site, Br(7) is bonded in a 5-coordinate geometry to one Pr(8), one Pr(9), one Br(1), one Br(12), and one Br(2) atom. The Br(7)-Br(12) bond length is 2.42 Å. In the eighth Br site, Br(8) is bonded in a 2-coordinate geometry to one Pr(5,6) and one Br(14) atom. The Br(8)-Pr(5,6) bond length is 1.84 Å. The Br(8)-Br(14) bond length is 1.04 Å. In the ninth Br site, Br(9) is bonded in a 2-coordinate geometry to one Pr(5,6) and one Br(15) atom. The Br(9)-Br(15) bond length is 1.04 Å. In the tenth Br site, Br(10) is bonded in a single-bond geometry to one Pr(5,6) atom. In the eleventh Br site, Br(11) is bonded in a single-bond geometry to one Pr(5,6) atom. The Br(11)-Pr(5,6) bond length is 2.18 Å. In the twelfth Br site, Br(12) is bonded in a 3-coordinate geometry to one Pr(3), one Pr(4), one Pr(8), and one Br(7) atom. In the thirteenth Br site, Br(13) is bonded in a 3-coordinate geometry to one Pr(3), one Pr(4), one Pr(7), and one Br(6) atom. In the fourteenth Br site, Br(14) is bonded in a 3-coordinate geometry to one Pr(1,2); one Pr(5,6); and one Br(8) atom. The Br(14)-Pr(5,6) bond length is 1.74 Å. In the fifteenth Br site, Br(15) is bonded in a 3-coordinate geometry to one Pr(1,2); one Pr(5,6); and one Br(9) atom. The Br(15)-Pr(1,2) bond length is 1.89 Å.