data_roy_on_amb_opt
_audit_creation_date              2021-07-14
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21/C'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y+1/2,-z+1/2
  -x,-y,-z
  x,-y+1/2,z+1/2
_cell_length_a                    3.9453
_cell_length_b                    18.6850
_cell_length_c                    16.3948
_cell_angle_alpha                 90.0000
_cell_angle_beta                  93.8300
_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
H1     H     0.62422   0.69363   1.62719   0.00000  Uiso   1.00
H5     H     0.57495   0.60082   1.60847   0.00000  Uiso   1.00
H9     H     0.21509   0.65735   1.60666   0.00000  Uiso   1.00
H13    H     0.76853   0.76919   1.49960   0.00000  Uiso   1.00
H17    H     0.28268   0.68436   1.23153   0.00000  Uiso   1.00
H21    H     0.26394   0.50164   1.04134   0.00000  Uiso   1.00
H25    H     0.59306   0.40303   1.11020   0.00000  Uiso   1.00
H29    H     0.82961   0.41978   1.25206   0.00000  Uiso   1.00
H33    H     0.73578   0.53244   1.32549   0.00000  Uiso   1.00
C1     C     0.47933   0.65395   1.59058   0.00000  Uiso   1.00
C5     C     0.50917   0.66804   1.50221   0.00000  Uiso   1.00
C9     C     0.78059   0.76892   1.32601   0.00000  Uiso   1.00
C13    C     0.44458   0.58215   1.22605   0.00000  Uiso   1.00
C17    C     0.31824   0.57174   1.14399   0.00000  Uiso   1.00
C21    C     0.36992   0.50713   1.10351   0.00000  Uiso   1.00
C25    C     0.54978   0.45263   1.14195   0.00000  Uiso   1.00
C29    C     0.68054   0.46238   1.22256   0.00000  Uiso   1.00
C33    C     0.62804   0.52525   1.26352   0.00000  Uiso   1.00
C37    C     0.47743   0.65873   1.34855   0.00000  Uiso   1.00
C41    C     0.63445   0.71987   1.37877   0.00000  Uiso   1.00
C45    C     0.64932   0.72502   1.46580   0.00000  Uiso   1.00
N1     N     0.39513   0.64477   1.26690   0.00000  Uiso   1.00
N5     N     0.13239   0.62560   1.09887   0.00000  Uiso   1.00
N9     N     0.90834   0.80671   1.28097   0.00000  Uiso   1.00
O1     O     0.08862   0.68626   1.13097   0.00000  Uiso   1.00
O5     O     0.01310   0.61227   1.02781   0.00000  Uiso   1.00
S1     S     0.34687   0.60591   1.42890   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
H1     C1      1.091   .     S
H5     C1      1.095   .     S
H9     C1      1.094   .     S
H13    C45     1.084   .     S
H17    N1      1.023   .     S
H21    C21     1.080   .     S
H25    C25     1.082   .     S
H29    C29     1.084   .     S
H33    C33     1.083   .     S
C1     C5      1.485   .     S
C5     C45     1.356   .     D
C5     S1      1.761   .     S
C9     C41     1.410   .     S
C9     N9      1.161   .     T
C13    C17     1.417   .     D
C13    C33     1.404   .     S
C13    N1      1.368   .     S
C17    C21     1.399   .     S
C17    N5      1.423   .     S
C21    C25     1.370   .     D
C25    C29     1.398   .     S
C29    C33     1.376   .     D
C37    C41     1.376   .     D
C37    N1      1.381   .     S
C37    S1      1.751   .     S
C41    C45     1.427   .     S
N5     O1      1.266   .     D
N5     O5      1.252   .     S