data_metolazone_2_DFT
_audit_creation_date              2019-05-26
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-1'
_symmetry_Int_Tables_number       2
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a                    8.1976
_cell_length_b                    14.4615
_cell_length_c                    16.0993
_cell_angle_alpha                 115.0090
_cell_angle_beta                  90.0960
_cell_angle_gamma                 106.2640
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
C1     C     1.00551   1.09406   0.21871   0.00270  Uiso   1.00
C2     C     0.76362   1.18607   0.31454   0.00270  Uiso   1.00
C3     C     1.04073   1.15617   0.31577   0.00270  Uiso   1.00
C4     C     0.85197   1.08034   0.17278   0.00270  Uiso   1.00
C5     C     0.72843   1.12541   0.21904   0.00270  Uiso   1.00
C6     C     0.91799   1.20299   0.36295   0.00270  Uiso   1.00
S7     S     0.52927   1.10988   0.16082   0.05200  Uiso   1.00
N8     N     0.58838   1.16391   0.08746   0.05400  Uiso   1.00
O9     O     0.44220   1.17940   0.23125   0.05400  Uiso   1.00
O10    O     0.43406   0.99203   0.10833   0.05400  Uiso   1.00
Cl11   Cl    0.81586   1.00535   0.05026   0.11900  Uiso   1.00
N12    N     1.18670   1.16913   0.36510   0.00270  Uiso   1.00
C13    C     1.25447   1.26213   0.45417   0.00270  Uiso   1.00
N14    N     1.11023   1.28495   0.50692   0.00270  Uiso   1.00
C15    C     0.95088   1.26813   0.46489   0.00270  Uiso   1.00
O16    O     0.84238   1.30463   0.50861   0.00270  Uiso   1.00
C17    C     1.15514   1.35875   0.60381   0.02000  Uiso   1.00
C18    C     1.25754   1.49550   0.79167   0.02000  Uiso   1.00
C19    C     1.13813   1.31696   0.66832   0.02000  Uiso   1.00
C20    C     1.22073   1.46983   0.63217   0.02000  Uiso   1.00
C21    C     1.27188   1.53677   0.72695   0.02000  Uiso   1.00
C22    C     1.18858   1.38508   0.76241   0.02000  Uiso   1.00
C23    C     1.38513   1.24146   0.50587   0.02000  Uiso   1.00
C24    C     1.23953   1.51713   0.56400   0.02000  Uiso   1.00
C25    C     0.89373   0.89095   0.26391   0.02000  Uiso   1.00
C26    C     0.56610   0.82462   0.16891   0.02000  Uiso   1.00
C27    C     0.86471   0.83052   0.16657   0.02000  Uiso   1.00
C28    C     0.75879   0.91316   0.31169   0.02000  Uiso   1.00
C29    C     0.59109   0.87778   0.26528   0.02000  Uiso   1.00
C30    C     0.69871   0.79934   0.11939   0.02000  Uiso   1.00
S31    S     0.40919   0.89607   0.32539   0.05200  Uiso   1.00
N32    N     0.24552   0.78729   0.24453   0.05400  Uiso   1.00
O33    O     0.42315   0.87910   0.40962   0.05400  Uiso   1.00
O34    O     0.36717   0.99273   0.33184   0.05400  Uiso   1.00
Cl35   Cl    0.80747   0.99207   0.43279   0.11900  Uiso   1.00
N36    N     0.99086   0.80102   0.11805   0.02000  Uiso   1.00
C37    C     0.97730   0.75488   0.01762   0.02000  Uiso   1.00
N38    N     0.79413   0.69959  -0.02429   0.02000  Uiso   1.00
C39    C     0.66178   0.73141   0.01828   0.02000  Uiso   1.00
O40    O     0.51552   0.69977  -0.02424   0.02000  Uiso   1.00
C41    C     0.76364   0.62910  -0.12239   0.02000  Uiso   1.00
C42    C     0.74025   0.49717  -0.31090   0.02000  Uiso   1.00
C43    C     0.80633   0.67413  -0.18398   0.02000  Uiso   1.00
C44    C     0.70243   0.51732  -0.15425   0.02000  Uiso   1.00
C45    C     0.68989   0.45325  -0.24945   0.02000  Uiso   1.00
C46    C     0.79661   0.60839  -0.27792   0.02000  Uiso   1.00
C47    C     1.08360   0.67795  -0.01546   0.02000  Uiso   1.00
C48    C     0.65545   0.46576  -0.08993   0.02000  Uiso   1.00
H49    H     1.09956   1.05928   0.18119   0.04900  Uiso   1.00
H50    H     0.67007   1.22079   0.35232   0.04900  Uiso   1.00
H51    H     0.52712   1.21830   0.09246   0.04900  Uiso   1.00
H52    H     0.57559   1.10626   0.02094   0.04900  Uiso   1.00
H53    H     1.27760   1.14119   0.32882   0.04900  Uiso   1.00
H54    H     1.31899   1.33268   0.44231   0.04900  Uiso   1.00
H55    H     1.30446   1.54958   0.86399   0.04900  Uiso   1.00
H56    H     1.09081   1.23040   0.64266   0.04900  Uiso   1.00
H57    H     1.32615   1.62262   0.74975   0.04900  Uiso   1.00
H58    H     1.17661   1.35226   0.81235   0.04900  Uiso   1.00
H59    H     1.32647   1.17082   0.51704   0.04900  Uiso   1.00
H60    H     1.49076   1.22759   0.46601   0.04900  Uiso   1.00
H61    H     1.43995   1.31081   0.57216   0.04900  Uiso   1.00
H62    H     1.13432   1.47385   0.50674   0.04900  Uiso   1.00
H63    H     1.35981   1.51601   0.53437   0.04900  Uiso   1.00
H64    H     1.24129   1.60059   0.59742   0.04900  Uiso   1.00
H65    H     1.02240   0.92344   0.30123   0.04900  Uiso   1.00
H66    H     0.44097   0.79938   0.13033   0.04900  Uiso   1.00
H67    H     0.28319   0.72048   0.22586   0.04900  Uiso   1.00
H68    H     0.14875   0.77794   0.28329   0.04900  Uiso   1.00
H69    H     1.10490   0.81449   0.15329   0.04900  Uiso   1.00
H70    H     1.02788   0.81922  -0.00371   0.04900  Uiso   1.00
H71    H     0.73773   0.44427  -0.38312   0.04900  Uiso   1.00
H72    H     0.84971   0.76068  -0.15782   0.04900  Uiso   1.00
H73    H     0.63906   0.36645  -0.27717   0.04900  Uiso   1.00
H74    H     0.83494   0.64417  -0.32471   0.04900  Uiso   1.00
H75    H     1.08132   0.64469  -0.09022   0.04900  Uiso   1.00
H76    H     1.03450   0.61246   0.00408   0.04900  Uiso   1.00
H77    H     1.21755   0.72057   0.01525   0.04900  Uiso   1.00
H78    H     0.53810   0.39756  -0.11997   0.04900  Uiso   1.00
H79    H     0.63478   0.52141  -0.02280   0.04900  Uiso   1.00
H80    H     0.75670   0.43552  -0.07691   0.04900  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
C1     C3      1.414   .     S
C1     C4      1.380   .     S
C1     H49     1.084   .     S
C2     C5      1.390   .     S
C2     C6      1.389   .     S
C2     H50     1.081   .     S
C3     C6      1.413   .     S
C3     N12     1.358   .     S
C4     C5      1.403   .     S
C4     Cl11    1.779   .     S
C5     S7      1.791   .     S
C6     C15     1.484   .     S
S7     N8      1.676   .     S
S7     O9      1.499   .     S
S7     O10     1.504   .     S
N8     H51     1.022   .     S
N8     H52     1.024   .     S
N12    C13     1.457   .     S
N12    H53     1.015   .     S
C13    N14     1.488   .     S
C13    C23     1.522   .     S
C13    H54     1.105   .     S
N14    C15     1.380   .     S
N14    C17     1.441   .     S
C15    O16     1.231   .     S
C17    C19     1.396   .     S
C17    C20     1.405   .     S
C18    C21     1.394   .     S
C18    C22     1.396   .     S
C18    H55     1.084   .     S
C19    C22     1.394   .     S
C19    H56     1.085   .     S
C20    C21     1.401   .     S
C20    C24     1.507   .     S
C21    H57     1.086   .     S
C22    H58     1.085   .     S
C23    H59     1.090   .     S
C23    H60     1.092   .     S
C23    H61     1.090   .     S
C24    H62     1.092   .     S
C24    H63     1.097   .     S
C24    H64     1.090   .     S
C25    C27     1.414   .     S
C25    C28     1.383   .     S
C25    H65     1.084   .     S
C26    C29     1.394   .     S
C26    C30     1.389   .     S
C26    H66     1.081   .     S
C27    C30     1.413   .     S
C27    N36     1.353   .     S
C28    C29     1.410   .     S
C28    Cl35    1.767   .     S
C29    S31     1.800   .     S
C30    C39     1.479   .     S
S31    N32     1.746   .     S
S31    O33     1.486   .     S
S31    O34     1.493   .     S
N32    H67     1.020   .     S
N32    H68     1.025   .     S
N36    C37     1.455   .     S
N36    H69     1.018   .     S
C37    N38     1.489   .     S
C37    C47     1.525   .     S
C37    H70     1.100   .     S
N38    C39     1.369   .     S
N38    C41     1.446   .     S
C39    O40     1.241   .     S
C41    C43     1.396   .     S
C41    C44     1.404   .     S
C42    C45     1.392   .     S
C42    C46     1.394   .     S
C42    H71     1.085   .     S
C43    C46     1.393   .     S
C43    H72     1.084   .     S
C44    C45     1.401   .     S
C44    C48     1.507   .     S
C45    H73     1.087   .     S
C46    H74     1.083   .     S
C47    H75     1.089   .     S
C47    H76     1.094   .     S
C47    H77     1.092   .     S
C48    H78     1.093   .     S
C48    H79     1.089   .     S
C48    H80     1.097   .     S
