
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_terazosin_5365_DFT
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.01402
_cell_length_b                   10.89995
_cell_length_c                   11.85357
_cell_angle_alpha                89.5030
_cell_angle_beta                 71.8503
_cell_angle_gamma                66.5632
_cell_volume                     1114.63
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
C1 C 0.628596 0.882937 0.330750  0.03227
C2 C 0.546609 1.020221 0.326313  0.03227
H3 H 0.621790 0.692456 0.367990  0.04195
C4 C 0.552874 0.798272 0.368781  0.03227
C5 C 0.393830 0.850664 0.401871  0.03227
C6 C 0.306930 0.991332 0.400883  0.03227
H7 H 0.317416 1.180554 0.363410  0.04195
C8 C 0.383016 1.073753 0.362847  0.03227
N9 N 0.788119 0.828478 0.296395  0.03227
C10 C  0.866649  0.904816  0.251845  0.03227
N11 N  0.794156  1.035522  0.245375  0.03227
C12 C  0.638915  1.096353  0.283017  0.03227
O13 O  0.151640  1.031423  0.438815  0.03227
O14 O  0.310897  0.776620  0.436215  0.03227
C15 C  0.056962  1.169134  0.435855  0.03227
H16 H -0.060953  1.177585  0.469497  0.04195
H17 H  0.083238  1.194372  0.344417  0.04195
H18 H  0.072888  1.237928  0.491977  0.04195
C19 C  0.392150  0.637608  0.446985  0.03227
H20 H  0.452294  0.629868  0.511379  0.04195
H21 H  0.474014  0.580914  0.360022  0.04195
H22 H  0.304048  0.599083  0.480486  0.04195
N23 N  0.576013  1.228439  0.276908  0.03227
H24 H  0.459382  1.284732  0.304983  0.04195
H25 H  0.649330  1.275848  0.246987  0.04195
N26 N  1.023422  0.846309  0.211074  0.03227
C27 C  1.109631  0.930279  0.175547  0.03227
H28 H  1.035099  1.024141  0.153144  0.04195
H29 H  1.139000  0.953766  0.252028  0.04195
C30 C  1.257406  0.855359  0.068552  0.03227
H31 H  1.227997  0.842264 -0.010935  0.04195
H32 H  1.324608  0.915404  0.048823  0.04195
C33 C  1.115725	 0.712057  0.234923  0.03227
H34 H  1.051253  0.649744  0.254771  0.04195
H35 H  1.149052  0.723298  0.312702  0.04195
C36 C  1.260513  0.639530  0.126655  0.03227
H37 H  1.333838  0.544799  0.148516  0.04195
H38 H  1.230651  0.619493  0.049578  0.04195
N39 N  1.347941  0.722265  0.094376  0.03227
C40 C  1.494484  0.673670  0.096773  0.03227
O41 O  1.555933  0.559188  0.122767  0.03227
C42 C  1.583602  0.763265  0.065229  0.03227
H43 H  1.512282  0.862140  0.120085  0.04195
O44 O  1.720604  0.705463  0.095464  0.03227
C45 C  1.853061  0.661048 -0.011506  0.03227
H46 H  1.885464  0.556363 -0.046067  0.04195
H47 H  1.949396  0.665987  0.009869  0.04195
C48 C  1.634425  0.776547 -0.070648  0.04195
H49 H  1.628327  0.697644 -0.122537  0.04195
H50 H  1.561361  0.873252 -0.090744  0.04195
C51 C  1.802855  0.756206 -0.099588  0.03227
H52 H  1.874672  0.712516 -0.191908  0.04195
H53 H  1.809556  0.851273 -0.080781  0.04195
H54 H  0.841513  0.727186  0.299527  0.04195
Cl55 Cl  0.901617  0.509653  0.349795  0.03
O56 O  0.223822  0.635354  0.811504  0.04195
O57 O  0.756232  0.589610  0.632287  0.04195
H58 H  0.182121  0.604110  0.759424  0.04195
H59 H  0.286900  0.553453  0.837474  0.04195
H60 H  0.792685  0.568286  0.544891  0.04195
H61 H  0.851938  0.566473  0.649780  0.04195
#END
