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

# 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         'C23 H26 O3 N2 S1'
_chemical_formula_weight          410.53
_symmetry_cell_setting 'Monoclinic'
_cell_length_a 10.354434
_cell_length_b 11.324628
_cell_length_c 17.878459
_cell_angle_alpha 90.000000
_cell_angle_beta 92.184040
_cell_angle_gamma 90.000000
_cell_volume   2094.91
_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    3112
_refine_ls_wR_factor_ref     0.0193

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
1 S 1.000000 0.874000 0.307450 0.585000 0.500000 Biso
2 N 1.000000 0.047895 0.172839 0.365481 0.500000 Biso
3 N 1.000000 1.014570 -0.139140 0.335750 0.500000 Biso
4 O 1.000000 0.915000 0.375000 0.675000 1.000000 Biso
5 C 1.000000 0.635090 -0.007030 0.328780 0.500000 Biso
6 O 1.000000 0.935000 0.153000 0.590000 1.000000 Biso
7 C 1.000000 0.702920 0.296390 0.593160 0.500000 Biso
8 C 1.000000 0.215620 0.104720 0.433410 0.500000 Biso
9 C 1.000000 0.094060 0.148170 0.427802 0.500000 Biso
10 O 1.000000 0.870000 0.376000 0.523000 1.000000 Biso
11 C 1.000000 0.293010 0.097610 0.370530 0.500000 Biso
12 C 1.000000 0.236950 0.139660 0.303310 0.500000 Biso
13 C 1.000000 0.630630 0.396730 0.600770 0.500000 Biso
14 C 1.000000 0.891860 -0.096620 0.333560 0.500000 Biso
15 C 1.000000 0.703730 -0.021150 0.264230 0.500000 Biso
16 C 1.000000 0.114210 0.181860 0.300280 0.500000 Biso
17 C 1.000000 0.828360 -0.064250 0.265350 0.500000 Biso
18 C 1.000000 0.822320 -0.080800 0.399580 0.500000 Biso
19 C 1.000000 0.497510 0.390340 0.605910 0.500000 Biso
20 C 1.000000 0.641780 0.188050 0.591550 0.500000 Biso
21 C 1.000000 0.503090 0.037970 0.323330 0.500000 Biso
22 C 1.000000 0.698050 -0.039080 0.396760 0.500000 Biso
23 C 1.000000 0.422760 0.050100 0.379170 0.500000 Biso
24 C 1.000000 0.435120 0.282020 0.605500 0.500000 Biso
25 C 1.000000 -0.090560 0.230140 0.356630 0.500000 Biso
26 C 1.000000 0.508570 0.180060 0.598590 0.500000 Biso
27 C 1.000000 1.079600 -0.177350 0.405490 0.500000 Biso
28 C 1.000000 1.084630 -0.157010 0.267940 0.500000 Biso
29 C 1.000000 0.289260 0.275840 0.612860 0.500000 Biso
30 H 1.000000 0.885000 -0.110000 0.450000 0.500000 Biso
31 H 1.000000 0.455000 0.018000 0.425000 0.500000 Biso
32 H 1.000000 0.305000 0.136000 0.255000 0.500000 Biso
33 H 1.000000 0.645000 -0.025000 0.448000 0.500000 Biso
34 H 1.000000 0.270000 0.075000 0.485000 0.500000 Biso
35 H 1.000000 0.640000 0.001000 0.205000 0.500000 Biso
36 H 1.000000 0.875000 -0.082600 0.205000 0.500000 Biso
37 H 1.000000 0.475000 0.055100 0.270000 0.500000 Biso
38 H 1.000000 0.455000 0.106000 0.595700 0.500000 Biso
39 H 1.000000 0.675000 0.115000 0.589300 0.500000 Biso
40 H 1.000000 0.695000 0.485000 0.603400 0.500000 Biso
41 H 1.000000 0.075000 0.211600 0.235000 0.500000 Biso
42 H 1.000000 0.468000 0.461000 0.617300 0.500000 Biso
43 H 1.000000 0.022000 0.144700 0.485000 0.500000 Biso
44 H 1.000000 -0.135000 0.265000 0.315000 0.500000 Biso
45 H 1.000000 -0.075000 0.315000 0.398000 0.500000 Biso
46 H 1.000000 -0.145000 0.150000 0.370000 0.500000 Biso
47 H 1.000000 1.170000 -0.210000 0.385000 0.500000 Biso
48 H 1.000000 1.025000 -0.265000 0.405000 0.500000 Biso
49 H 1.000000 1.090000 -0.080000 0.415000 0.500000 Biso
50 H 1.000000 1.195000 -0.189000 0.243000 0.500000 Biso
51 H 1.000000 1.095000 -0.045000 0.275000 0.500000 Biso
52 H 1.000000 1.035000 -0.225000 0.242000 0.500000 Biso
53 H 1.000000 0.225000 0.200000 0.610000 0.500000 Biso
54 H 1.000000 0.245000 0.328000 0.573000 0.500000 Biso
55 H 1.000000 0.285000 0.321000 0.666000 0.500000 Biso
