data_FINA\2
_audit_creation_date              2018-01-18
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'IC'
_symmetry_Int_Tables_number       9
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  x,-y,z+1/2
  x+1/2,y+1/2,z+1/2
  x+1/2,-y+1/2,z
_cell_length_a                    12.1616
_cell_length_b                    8.1962
_cell_length_c                    31.3756
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.8422
_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
Pb1    Pb    0.25984   0.80425   0.03675  26.76087  Uani   1.00
Br2    Br    0.27891   0.49228   0.04040  89.13461  Uani   1.00
Br3    Br    0.30012   0.97199   0.10464  17.16373  Uani   1.00
Br4    Br    0.26129   0.93770  -0.03757  16.14708  Uani   1.00
Br5    Br    0.05923   0.74473   0.05473   9.04397  Uani   1.00
C6     C     2.11122   0.07186   0.34803  28.37455  Uani   1.00
C7     C     2.00905   0.00503   0.33756   7.76261  Uani   1.00
C8     C     1.96791   0.01896   0.29566  16.61658  Uani   1.00
C9     C     2.02882   0.09874   0.26480  15.12158  Uani   1.00
C10    C     2.12517   0.17240   0.27610  11.60200  Uani   1.00
C11    C     2.16777   0.16089   0.31760   5.19233  Uani   1.00
C12    C     2.18111   0.23384   0.23778  13.75570  Uani   1.00
C13    C     2.10080   0.20190   0.20274 113.16286  Uani   1.00
C14    C     2.01339   0.11754   0.21813   9.00697  Uani   1.00
C15    C     1.93277   0.06137   0.19007  57.58425  Uani   1.00
C16    C     1.94179   0.08819   0.14620  11.80033  Uani   1.00
C17    C     2.02972   0.17763   0.13050   6.42688  Uani   1.00
C18    C     2.11215   0.23063   0.15891  11.10619  Uani   1.00
N19    N     2.03276   0.21674   0.08611   6.62465  Uani   1.00
H20    H     2.14661   0.05497   0.37968   6.93058  Uani   1.00
H21    H     1.96367  -0.06078   0.36168   2.09609  Uani   1.00
H22    H     1.89277  -0.03491   0.28775   0.35917  Uani   1.00
H23    H     2.24259   0.21859   0.32674   5.25945  Uani   1.00
H24    H     2.20926   0.35821   0.24018   2.28214  Uani   1.00
H25    H     2.25010   0.15705   0.23317   1.13906  Uani   1.00
H26    H     1.86418  -0.00016   0.20102  56.30904  Uani   1.00
H27    H     1.87795   0.04583   0.12453  37.22845  Uani   1.00
H28    H     2.18107   0.29540   0.14681   2.54915  Uani   1.00
H29    H     2.09392   0.30116   0.07873  18.34698  Uani   1.00
H30    H     1.95745   0.26404   0.07520   2.59450  Uani   1.00
H31    H     2.04698   0.11124   0.06809  19.69644  Uani   1.00
C32    C     2.03193   0.65007   0.17863  13.62114  Uani   1.00
C33    C     2.13167   0.72007   0.19110   8.39599  Uani   1.00
C34    C     2.16152   0.72390   0.23450  13.68994  Uani   1.00
C35    C     2.09204   0.65801   0.26484  16.94373  Uani   1.00
C36    C     1.99185   0.59947   0.25249  16.80593  Uani   1.00
C37    C     1.95997   0.59476   0.20954  10.15146  Uani   1.00
C38    C     1.93743   0.52033   0.28890   5.19987  Uani   1.00
C39    C     2.01301   0.55347   0.32540  17.23212  Uani   1.00
C40    C     2.10544   0.62868   0.31122  22.01272  Uani   1.00
C41    C     2.19204   0.65774   0.33945  21.89268  Uani   1.00
C42    C     2.18575   0.60773   0.38199  79.69324  Uani   1.00
C43    C     2.09040   0.53425   0.39680   6.87030  Uani   1.00
C44    C     2.00430   0.50182   0.36788  53.91640  Uani   1.00
N45    N     2.08124   0.49717   0.44114  38.07367  Uani   1.00
H46    H     2.01022   0.63873   0.14509  11.53434  Uani   1.00
H47    H     2.18650   0.76712   0.16699   5.59085  Uani   1.00
H48    H     2.23746   0.77260   0.24353   1.53437  Uani   1.00
H49    H     1.88179   0.55001   0.19964   3.17603  Uani   1.00
H50    H     1.85342   0.55745   0.29346   3.91618  Uani   1.00
H51    H     1.93886   0.39310   0.28279   2.69309  Uani   1.00
H52    H     2.26242   0.71789   0.32971 106.88319  Uani   1.00
H53    H     2.25302   0.63254   0.40398  57.92957  Uani   1.00
H54    H     1.93235   0.44162   0.37891   1.23683  Uani   1.00
H55    H     2.00195   0.46237   0.44969  12.27392  Uani   1.00
H56    H     2.10409   0.59680   0.46022  17.38533  Uani   1.00
H57    H     2.13473   0.40169   0.44958  45.18707  Uani   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
Pb1    Br2     2.570   .     S
Pb1    Br3     2.576   .     S
Pb1    Br4     2.576   .     S
Pb1    Br5     2.559   .     S
Pb1    Br5     3.698   4_565 S
Br5    Pb1     3.698   4_465 S
C6     C7      1.393   .     S
C6     C11     1.392   .     D
C6     H20     1.085   .     S
C7     C8      1.404   .     D
C7     H21     1.087   .     S
C8     C9      1.391   .     S
C8     H22     1.042   .     S
C9     C10     1.361   .     D
C9     C14     1.482   .     S
C10    C11     1.397   .     S
C10    C12     1.478   .     S
C11    H23     1.061   .     S
C12    C13     1.483   .     S
C12    H24     1.078   .     S
C12    H25     1.060   .     S
C13    C14     1.362   .     D
C13    C18     1.404   .     S
C14    C15     1.387   .     S
C15    C16     1.400   .     D
C15    H26     1.038   .     S
C16    C17     1.393   .     S
C16    H27     1.082   .     S
C17    C18     1.401   .     D
C17    N19     1.430   .     S
C18    H28     1.067   .     S
N19    H29     1.044   .     S
N19    H30     1.047   .     S
N19    H31     1.049   .     S
C32    C33     1.393   .     S
C32    C37     1.392   .     D
C32    H46     1.085   .     S
C33    C34     1.404   .     D
C33    H47     1.087   .     S
C34    C35     1.391   .     S
C34    H48     1.042   .     S
C35    C36     1.361   .     D
C35    C40     1.482   .     S
C36    C37     1.397   .     S
C36    C38     1.478   .     S
C37    H49     1.061   .     S
C38    C39     1.483   .     S
C38    H50     1.078   .     S
C38    H51     1.060   .     S
C39    C40     1.362   .     D
C39    C44     1.404   .     S
C40    C41     1.387   .     S
C41    C42     1.400   .     D
C41    H52     1.038   .     S
C42    C43     1.393   .     S
C42    H53     1.082   .     S
C43    C44     1.401   .     D
C43    N45     1.430   .     S
C44    H54     1.067   .     S
N45    H55     1.044   .     S
N45    H56     1.047   .     S
N45    H57     1.049   .     S
