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

# 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 Br1'
_chemical_formula_weight          475.4
_symmetry_cell_setting 'Monoclinic'
_cell_length_a 10.378010
_cell_length_b 11.193813
_cell_length_c 18.012892
_cell_angle_alpha 90.000000
_cell_angle_beta 92.352446
_cell_angle_gamma 90.000000
_cell_volume   2090.79
_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    3099
_refine_ls_wR_factor_ref     0.0164

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 0.872690 0.308560 0.209520 0.514947 Biso
Br Br 1.000000 0.257000 0.270805 0.245000 0.492671 Biso
N N 1.000000 0.036913 0.184455 0.982260 0.499173 Biso
N N 1.000000 1.017125 -0.156453 0.957062 0.503034 Biso
O O 1.000000 0.934000 0.350000 0.282000 1.000000 Biso
C C 1.000000 1.073500 -0.175600 1.031300 0.483993 Biso
O O 1.000000 0.869399 0.387415 0.143000 1.000000 Biso
C C 1.000000 -0.095600 0.230500 0.979900 0.503943 Biso
C C 1.000000 0.089300 0.151100 1.051100 0.498603 Biso
C C 1.000000 0.212200 0.107000 1.056300 0.487858 Biso
O O 1.000000 0.952482 0.187400 0.220049 1.000000 Biso
C C 1.000000 0.287400 0.098000 0.993700 0.498608 Biso
C C 1.000000 0.418300 0.050500 1.003200 0.504920 Biso
C C 1.000000 0.498500 0.038800 0.946800 0.498167 Biso
C C 1.000000 0.629600 -0.007100 0.953400 0.496605 Biso
C C 1.000000 0.699500 -0.017900 0.889610 0.498814 Biso
C C 1.000000 0.823700 -0.061600 0.891490 0.490196 Biso
C C 1.000000 0.886200 -0.095700 0.959000 0.502983 Biso
C C 1.000000 0.108100 0.180900 0.924200 0.489334 Biso
C C 1.000000 0.230600 0.138500 0.926900 0.497751 Biso
C C 1.000000 0.691000 -0.040600 1.020500 0.498621 Biso
C C 1.000000 0.816100 -0.083500 1.024300 0.495904 Biso
C C 1.000000 1.078800 -0.158200 0.894100 0.483566 Biso
C C 1.000000 0.437900 0.284100 0.228700 0.508866 Biso
C C 1.000000 0.507500 0.179400 0.222100 0.502478 Biso
C C 1.000000 0.640200 0.186700 0.217000 0.503093 Biso
C C 1.000000 0.702400 0.296400 0.218000 0.506848 Biso
C C 1.000000 0.628800 0.400900 0.224700 0.494274 Biso
C C 1.000000 0.497600 0.394700 0.229700 0.497885 Biso
H H 1.000000 1.012000 -0.115000 1.055000 0.515860 Biso
H H 1.000000 1.175000 -0.135000 1.050000 0.530245 Biso
H H 1.000000 1.052000 -0.257000 1.025000 0.512384 Biso
H H 1.000000 -0.095000 0.295000 0.945000 0.503669 Biso
H H 1.000000 -0.128000 0.268000 1.024000 0.512896 Biso
H H 1.000000 -0.140000 0.150000 0.975000 0.480270 Biso
H H 1.000000 0.038000 0.153000 1.090000 0.504121 Biso
H H 1.000000 0.238000 0.080000 1.105000 0.526303 Biso
H H 1.000000 0.430000 0.020000 1.045000 0.505456 Biso
H H 1.000000 0.483000 0.060000 0.902000 0.514445 Biso
H H 1.000000 0.663000 0.009000 0.832000 0.521884 Biso
H H 1.000000 0.869000 -0.060000 0.832000 0.512463 Biso
H H 1.000000 0.065000 0.209000 0.875000 0.516711 Biso
H H 1.000000 0.293000 0.138000 0.885000 0.490367 Biso
H H 1.000000 0.635000 -0.031000 1.071000 0.507989 Biso
H H 1.000000 0.845000 -0.107000 1.073000 0.519933 Biso
H H 1.000000 1.031000 -0.225000 0.845000 0.504802 Biso
H H 1.000000 1.155000 -0.185000 0.906000 0.508376 Biso
H H 1.000000 1.105000 -0.075000 0.867000 0.514980 Biso
H H 1.000000 0.455000 0.095000 0.220000 0.496416 Biso
H H 1.000000 0.705000 0.118000 0.210000 0.497691 Biso
H H 1.000000 0.685000 0.485000 0.228000 0.486883 Biso
H H 1.000000 0.435000 0.461000 0.234000 0.492885 Biso
