# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

data_F1-P1-55
_audit_creation_date              2024-06-30
_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                    5.3445
_cell_length_b                    25.0012
_cell_length_c                    9.9068
_cell_angle_alpha                 90.0000
_cell_angle_beta                  86.7715
_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     0.86856   0.32924   0.88022   0.01267  Uiso   1.00
H5     H     0.17252   0.36941   1.02707   0.01267  Uiso   1.00
H9     H     0.50886   0.31316   1.12383   0.01267  Uiso   1.00
H13    H     0.78931   0.10035   0.73079   0.01267  Uiso   1.00
H17    H     0.47031   0.10972   0.69460   0.01267  Uiso   1.00
H21    H     0.07312   0.98857   0.87356   0.01267  Uiso   1.00
H25    H     0.62676   0.02920   0.57471   0.01267  Uiso   1.00
H29    H     0.73422   0.00153   0.72464   0.01267  Uiso   1.00
H33    H     0.91632   0.19216   0.75567   0.01267  Uiso   1.00
H37    H     0.77201   0.25411   0.72986   0.01267  Uiso   1.00
H41    H     0.70101   0.10388   1.19673   0.01267  Uiso   1.00
H45    H     0.91705   0.10600   1.05406   0.01267  Uiso   1.00
H49    H     0.91483   0.15786   1.17383   0.01267  Uiso   1.00
H53    H     0.68494   0.06830   0.95173   0.01267  Uiso   1.00
C1     C     0.60826   0.16210   1.04930   0.01267  Uiso   1.00
C5     C     0.26181   0.16317   0.89963   0.01267  Uiso   1.00
C9     C     0.22887   0.21869   0.93262   0.01267  Uiso   1.00
C13    C     0.03700   0.25070   0.87628   0.01267  Uiso   1.00
C17    C     0.01976   0.30490   0.91620   0.01267  Uiso   1.00
C21    C     0.19020   0.32711   1.00101   0.01267  Uiso   1.00
C25    C     0.37795   0.29646   1.05523   0.01267  Uiso   1.00
C29    C     0.39470   0.24209   1.02371   0.01267  Uiso   1.00
C33    C     0.52672   0.08373   0.89761   0.01267  Uiso   1.00
C37    C     0.30942   0.04639   0.93775   0.01267  Uiso   1.00
C41    C     0.60004   0.08386   0.74582   0.01267  Uiso   1.00
C45    C     0.59017   0.02786   0.68476   0.01267  Uiso   1.00
C49    C     0.34406   0.00043   0.71602   0.01267  Uiso   1.00
C53    C     0.79506   0.13035   1.12122   0.01267  Uiso   1.00
N1     N     0.57182   0.21168   1.08524   0.01267  Uiso   1.00
N5     N     0.47197   0.13771   0.95099   0.01267  Uiso   1.00
N9     N     0.23064   0.01080   0.84395   0.01267  Uiso   1.00
N13    N     0.87783   0.22995   0.78846   0.01267  Uiso   1.00
O1     O     0.12189   0.13541   0.82977   0.01267  Uiso   1.00
O5     O     0.21429   0.04613   1.05508   0.01267  Uiso   1.00
O9     O     0.24423   0.96843   0.64157   0.01267  Uiso   1.00
