data_Pentaamine
_audit_creation_date              2021-08-10
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'PNMA'
_symmetry_Int_Tables_number       62
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,-y,z+1/2
  -x,y+1/2,-z
  x+1/2,-y+1/2,-z+1/2
  -x,-y,-z
  x+1/2,y,-z+1/2
  x,-y+1/2,z
  -x+1/2,y+1/2,z+1/2
_cell_length_a                    13.3600
_cell_length_b                    10.4600
_cell_length_c                    6.7410
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
H6     H     0.44285   0.67013   0.89793   0.00000  Uiso   1.00
H2     H     0.64308   0.98754   0.78659   0.00000  Uiso   1.00
H9     H     0.69838   0.66995   0.99266   0.00000  Uiso   1.00
Cl2    Cl    0.84850   0.50022   0.67739   0.00000  Uiso   1.00
H3     H     0.52354   0.98400   0.72089   0.00000  Uiso   1.00
H1     H     0.61195   0.98588   0.54901   0.00000  Uiso   1.00
N4     N     0.59366   0.94929   0.68610   0.00000  Uiso   1.00
H5     H     0.68990   0.82988   0.37011   0.00000  Uiso   1.00
H8     H     0.77865   0.75000   0.85244   0.00000  Uiso   1.00
H7     H     0.51496   0.75000   0.05643   0.00000  Uiso   1.00
Rh1    Rh    0.59520   0.75000   0.68818   0.00000  Uiso   1.00
N3     N     0.48790   0.75000   0.91375   0.00000  Uiso   1.00
N2     N     0.69950   0.75000   0.45860   0.00000  Uiso   1.00
H4     H     0.77182   0.75000   0.50851   0.00000  Uiso   1.00
N1     N     0.70624   0.75000   0.90353   0.00000  Uiso   1.00
Cl1    Cl    0.46484   0.75000   0.44635   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
H6     N3      1.035   .     S
H2     N4      1.027   .     S
H9     N1      1.036   .     S
H3     N4      1.032   .     S
H1     N4      1.030   .     S
N4     Rh1     2.085   .     S
H5     N2      1.035   .     S
H8     N1      1.027   .     S
H7     N3      1.028   1_554 S
Rh1    N4      2.085   7_565 S
Rh1    N3      2.090   .     S
Rh1    N2      2.082   .     S
Rh1    N1      2.076   .     S
Rh1    Cl1     2.385   .     S
N3     H6      1.035   7_565 S
N3     H7      1.028   1_556 S
N2     H5      1.035   7_565 S
N2     H4      1.023   .     S
N1     H9      1.036   7_565 S
