#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'
   'x, -y, z+1/2'
   'x+1/2, y+1/2, z'
   'x+1/2, -y+1/2, z+1/2'    

_pd_phase_name                         ''
_chemical_formula_moiety         'C22 H23 O3 N2 S1 Cl1'
_chemical_formula_weight          430.95
_symmetry_cell_setting 'Monoclinic'
_cell_length_a 10.368859
_cell_length_b 11.184694
_cell_length_c 17.924843
_cell_angle_alpha 90.000000
_cell_angle_beta 92.035091
_cell_angle_gamma 90.000000
_cell_volume   2077.48
_symmetry_Int_Tables_number 9_1_R_b
_symmetry_space_group_name_H-M 'C1c1'
_cell_measurement_temperature   '297'
_cell_formula_units_Z    4

_diffrn_reflns_number    3085
_refine_ls_wR_factor_ref     0.0181

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_adp_type
S S 1.000000 1.205800 0.191600 0.098700 0.500000 Biso
Cl Cl 1.000000 0.620000 0.229900 0.125000 0.500000 Biso
N N 1.000000 0.378100 0.311200 -0.123300 0.500000 Biso
N N 1.000000 1.349100 0.637400 -0.149300 0.500000 Biso
O O 1.000000 1.253000 0.128000 0.162000 1.000000 Biso
C C 1.000000 1.035900 0.206300 0.104600 0.500000 Biso
O O 1.000000 1.257000 0.311000 0.094000 1.000000 Biso
C C 1.000000 0.630000 0.398000 -0.115000 0.500000 Biso
C C 1.000000 1.157200 0.577400 -0.086200 0.500000 Biso
C C 1.000000 1.165000 0.560000 -0.221100 0.500000 Biso
O O 1.000000 1.225200 0.119700 0.034000 1.000000 Biso
C C 1.000000 0.571900 0.360000 -0.183600 0.500000 Biso
C C 1.000000 0.972400 0.314700 0.107200 0.500000 Biso
C C 1.000000 1.227500 0.595100 -0.150500 0.500000 Biso
C C 1.000000 0.841100 0.325300 0.112900 0.500000 Biso
C C 1.000000 1.042600 0.513700 -0.220600 0.500000 Biso
C C 1.000000 0.839600 0.456600 -0.162100 0.500000 Biso
C C 1.000000 0.549900 0.388600 -0.052000 0.500000 Biso
C C 1.000000 0.970600 0.502500 -0.155800 0.500000 Biso
C C 1.000000 0.962500 0.101200 0.112900 0.500000 Biso
C C 1.000000 0.433100 0.343700 -0.056000 0.500000 Biso
C C 1.000000 0.760300 0.446400 -0.106300 0.500000 Biso
C C 1.000000 0.449900 0.314600 -0.185500 0.500000 Biso
C C 1.000000 1.032500 0.534700 -0.089700 0.500000 Biso
C C 1.000000 1.416500 0.676300 -0.080700 0.500000 Biso
C C 1.000000 0.828000 0.108000 0.116000 0.500000 Biso
C C 1.000000 0.774000 0.224000 0.116000 0.500000 Biso
C C 1.000000 1.419000 0.659000 -0.218000 0.500000 Biso
C C 1.000000 0.246000 0.266000 -0.126000 0.500000 Biso
H H 1.000000 1.200000 0.610000 -0.039000 0.500000 Biso
H H 1.000000 1.217000 0.555000 -0.285000 0.500000 Biso
H H 1.000000 0.995000 0.485000 -0.285000 0.500000 Biso
H H 1.000000 0.986000 0.525000 -0.039000 0.500000 Biso
H H 1.000000 1.525000 0.705050 -0.115000 0.500000 Biso
H H 1.000000 1.352000 0.765000 -0.075000 0.500000 Biso
H H 1.000000 1.425000 0.615000 -0.035000 0.500000 Biso
H H 1.000000 1.515000 0.692000 -0.221000 0.500000 Biso
H H 1.000000 1.431000 0.558000 -0.215000 0.500000 Biso
H H 1.000000 1.355000 0.719000 -0.250000 0.500000 Biso
H H 1.000000 0.195000 0.247000 -0.165000 0.500000 Biso
H H 1.000000 0.248000 0.184000 -0.090000 0.500000 Biso
H H 1.000000 0.185000 0.338000 -0.120000 0.500000 Biso
H H 1.000000 0.985000 0.008000 0.118000 0.500000 Biso
H H 1.000000 0.770000 0.046000 0.108000 0.500000 Biso
H H 1.000000 0.775000 0.395000 0.110000 0.500000 Biso
H H 1.000000 1.025000 0.388000 0.102000 0.500000 Biso
H H 1.000000 0.775000 0.466000 -0.060000 0.500000 Biso
H H 1.000000 0.805000 0.429000 -0.207000 0.500000 Biso
H H 1.000000 0.369000 0.335000 -0.015000 0.500000 Biso
H H 1.000000 0.570000 0.420000 -0.003000 0.500000 Biso
H H 1.000000 0.625000 0.360000 -0.220000 0.500000 Biso
H H 1.000000 0.402000 0.290000 -0.233000 0.500000 Biso
