data_TEMA-Cl
_audit_creation_date              2023-08-16
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21/N'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,y+1/2,-z+1/2
  -x,-y,-z
  x+1/2,-y+1/2,z+1/2
_cell_length_a                    7.1073
_cell_length_b                    12.4258
_cell_length_c                    10.5486
_cell_angle_alpha                 90.0000
_cell_angle_beta                  91.0390
_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
Cl1    Cl    0.62380   0.63635   0.27732   0.01654  Uani   1.00
N1     N     0.61967   0.67769   0.65477   0.01387  Uani   1.00
C1     C     0.41983   0.65233   0.61333   0.01676  Uani   1.00
H1a    H     0.41844   0.64640   0.50949   0.02520  Uiso   1.00
H1b    H     0.38053   0.57472   0.65482   0.02520  Uiso   1.00
H1c    H     0.32704   0.71664   0.64651   0.02520  Uiso   1.00
C3     C     0.73688   0.57702   0.62677   0.01577  Uani   1.00
H3a    H     0.66755   0.51041   0.67595   0.01890  Uiso   1.00
H3b    H     0.71686   0.56492   0.52413   0.01890  Uiso   1.00
C2     C     0.62586   0.70862   0.79537   0.01666  Uani   1.00
H2a    H     0.76827   0.74000   0.81401   0.02000  Uiso   1.00
H2b    H     0.52489   0.77504   0.80380   0.02000  Uiso   1.00
C4     C     0.69711   0.77141   0.57658   0.01627  Uani   1.00
H4a    H     0.83197   0.79352   0.62201   0.01950  Uiso   1.00
H4b    H     0.71968   0.73759   0.48167   0.01950  Uiso   1.00
C7     C     0.94413   0.58607   0.66216   0.02301  Uani   1.00
H7a    H     1.01555   0.64827   0.60733   0.03460  Uiso   1.00
H7b    H     0.96920   0.60403   0.76285   0.03460  Uiso   1.00
H7c    H     1.01263   0.50865   0.64262   0.03460  Uiso   1.00
C6     C     0.57618   0.61762   0.88489   0.02338  Uani   1.00
H6a    H     0.43510   0.58498   0.86601   0.03500  Uiso   1.00
H6b    H     0.67576   0.55052   0.88009   0.03500  Uiso   1.00
H6c    H     0.58144   0.64803   0.98277   0.03500  Uiso   1.00
C5     C     0.56781   0.86837   0.56653   0.02454  Uani   1.00
H5a    H     0.64292   0.93061   0.51361   0.03680  Uiso   1.00
H5b    H     0.43754   0.85043   0.51363   0.03680  Uiso   1.00
H5c    H     0.52892   0.90215   0.65841   0.03680  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
N1     C1      1.512   .     S
N1     C3      1.535   .     S
N1     C2      1.532   .     S
N1     C4      1.535   .     S
C1     H1a     1.098   .     S
C1     H1b     1.097   .     S
C1     H1c     1.097   .     S
C3     H3a     1.098   .     S
C3     H3b     1.100   .     S
C3     C7      1.517   .     S
C2     H2a     1.099   .     S
C2     H2b     1.098   .     S
C2     C6      1.519   .     S
C4     H4a     1.099   .     S
C4     H4b     1.100   .     S
C4     C5      1.518   .     S
C7     H7a     1.095   .     S
C7     H7b     1.097   .     S
C7     H7c     1.099   .     S
C6     H6a     1.097   .     S
C6     H6b     1.095   .     S
C6     H6c     1.099   .     S
C5     H5a     1.098   .     S
C5     H5b     1.095   .     S
C5     H5c     1.096   .     S
