data_Aminoporphyrin_P-4_revision
_audit_creation_date              2019-05-06
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-4'
_symmetry_Int_Tables_number       81
_symmetry_cell_setting            tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  y,-x,-z
  -y,x,-z
_cell_length_a                    25.2500
_cell_length_b                    25.2500
_cell_length_c                    4.0279
_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
N1     N     0.05548   0.05625  -0.00673   0.00000  Uiso   1.00
C2     C     0.04693   0.10834  -0.06539   0.00000  Uiso   1.00
C3     C     0.09321   0.13269  -0.16779   0.00000  Uiso   1.00
C4     C     0.22237   0.03993   0.17926   0.00000  Uiso   1.00
C5     C     0.27740   0.04070   0.17699   0.00000  Uiso   1.00
C6     C     0.38875   0.04461  -0.10182   0.00000  Uiso   1.00
C7     C     0.44374   0.04483  -0.10168   0.00000  Uiso   1.00
H8     H     0.17252   0.10274  -0.21976   0.00000  Uiso   1.00
H9     H     0.20174   0.06991   0.31708   0.00000  Uiso   1.00
H10    H     0.29831   0.07094   0.31529   0.00000  Uiso   1.00
H11    H     0.36775   0.07890  -0.19604   0.00000  Uiso   1.00
H12    H     0.46477   0.07899  -0.19694   0.00000  Uiso   1.00
C13    C     0.13511   0.00094   0.00019   0.00000  Uiso   1.00
C14    C     0.19427   0.00135   0.00048   0.00000  Uiso   1.00
C15    C     0.30534   0.00158   0.00516   0.00000  Uiso   1.00
N16    N     0.36176   0.00135   0.01020   0.00000  Uiso   1.00
C17    C     0.47102   0.00038   0.01569   0.00000  Uiso   1.00
C18    C     0.44267   0.95655   0.13160   0.00000  Uiso   1.00
C19    C     0.38772   0.95774   0.12619   0.00000  Uiso   1.00
C20    C     0.27791   0.96245  -0.16987   0.00000  Uiso   1.00
C21    C     0.22291   0.96303  -0.17707   0.00000  Uiso   1.00
C22    C     0.89231   0.95157  -0.06507   0.00000  Uiso   1.00
C23    C     0.86859   0.90497  -0.16741   0.00000  Uiso   1.00
H24    H     0.10036   0.17388  -0.22067   0.00000  Uiso   1.00
H25    H     0.46286   0.92196   0.22793   0.00000  Uiso   1.00
H26    H     0.36590   0.92376   0.21707   0.00000  Uiso   1.00
H27    H     0.29922   0.93215  -0.30515   0.00000  Uiso   1.00
H28    H     0.20270   0.93291  -0.31626   0.00000  Uiso   1.00
Cl     Cl    0.59185   0.16645   0.68279   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
N1     C2      1.354   .     A
N1     C22     1.354   2_665 A
C2     C3      1.383   .     A
C2     C13     1.410   4     A
C3     H24     1.077   .     S
C3     C23     1.354   2_665 A
C4     C14     1.404   .     A
C4     C5      1.390   .     A
C4     H9      1.074   .     S
C5     C15     1.397   .     A
C5     H10     1.083   .     S
C6     N16     1.364   .     A
C6     C7      1.389   .     A
C6     H11     1.084   .     S
C7     C17     1.399   .     A
C7     H12     1.083   .     S
H8     C23     1.077   2_665 S
C13    C14     1.494   .     S
C13    C2      1.410   3     A
C13    C22     1.409   2_665 A
C14    C21     1.404   1_545 A
C15    N16     1.425   .     S
C15    C20     1.397   1_545 A
N16    C19     1.364   1_545 A
C17    C17     1.464   2_655 S
C17    C18     1.398   1_545 A
C18    C19     1.388   .     A
C18    H25     1.083   .     S
C18    C17     1.398   1_565 A
C19    H26     1.084   .     S
C19    N16     1.364   1_565 A
C20    C21     1.389   .     A
C20    H27     1.083   .     S
C20    C15     1.397   1_565 A
C21    H28     1.074   .     S
C21    C14     1.404   1_565 A
C22    C23     1.383   .     A
C22    N1      1.354   2_665 A
C22    C13     1.409   2_665 A
C23    C3      1.354   2_665 A
C23    H8      1.077   2_665 S
