data_dutasteride_DFT\(2) _audit_creation_date 2014-05-10 _audit_creation_method 'Materials Studio from Crystal09 geometry optimization' _symmetry_space_group_name_H-M 'P212121' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic _chemical_formula_weight 528.53 _diffrn_radiation_wavelength 0.413891 _diffrn_radiation_type synchrotron _cell_measurement_temperature 295 _diffrn_ambient_temperature 295 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z _cell_length_a 7.5874 _cell_length_b 9.9608 _cell_length_c 33.5005 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2531.853 _cell_formula_units_Z 4 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 0.88915 0.65311 0.51835 0.03700 Uiso 1.00 N2 N 0.72457 0.60401 0.52228 0.03700 Uiso 1.00 C3 C 0.69444 0.46246 0.53131 0.03700 Uiso 1.00 C4 C 0.81332 0.41539 0.56628 0.03700 Uiso 1.00 C5 C 0.99999 0.45391 0.55429 0.03700 Uiso 1.00 C6 C 1.03356 0.56379 0.53223 0.03700 Uiso 1.00 O7 O 0.91737 0.76824 0.50491 0.03700 Uiso 1.00 C8 C 0.49883 0.43458 0.53749 0.03700 Uiso 1.00 C9 C 0.47133 0.28387 0.54333 0.03700 Uiso 1.00 C10 C 0.58438 0.22788 0.57747 0.03700 Uiso 1.00 C11 C 0.78364 0.26074 0.57148 0.03700 Uiso 1.00 C12 C 0.77553 0.49212 0.60541 0.03470 Uiso 1.00 C13 C 0.56225 0.07598 0.58181 0.03700 Uiso 1.00 C14 C 0.66575 0.01686 0.61753 0.03700 Uiso 1.00 C15 C 0.86279 0.04367 0.61016 0.03700 Uiso 1.00 C16 C 0.89874 0.19504 0.60418 0.03700 Uiso 1.00 C17 C 0.60669 0.07445 0.65821 0.03470 Uiso 1.00 C18 C 0.37592 0.01710 0.58581 0.03700 Uiso 1.00 C19 C 0.40650 -0.12639 0.60268 0.03700 Uiso 1.00 C20 C 0.60565 -0.13255 0.61436 0.03700 Uiso 1.00 C21 C 0.65969 -0.21849 0.64985 0.06600 Uiso 1.00 O22 O 0.80743 -0.21113 0.66432 0.06600 Uiso 1.00 N23 N 0.53299 -0.30830 0.66375 0.06600 Uiso 1.00 C24 C 0.55560 -0.41046 0.69203 0.04780 Uiso 1.00 C25 C 0.42699 -0.51279 0.69642 0.04780 Uiso 1.00 C26 C 0.44913 -0.61457 0.72465 0.04780 Uiso 1.00 C27 C 0.59728 -0.61761 0.74904 0.04780 Uiso 1.00 C28 C 0.72268 -0.51617 0.74507 0.04780 Uiso 1.00 C29 C 0.70456 -0.41411 0.71699 0.04780 Uiso 1.00 H30 H 0.34828 -0.69061 0.72801 0.06210 Uiso 1.00 H31 H 0.61463 -0.69609 0.77101 0.06210 Uiso 1.00 H32 H 0.80398 -0.33746 0.71341 0.06210 Uiso 1.00 C33 C 0.26219 -0.51312 0.67148 0.13560 Uiso 1.00 F34 F 0.15562 -0.40582 0.67965 0.13560 Uiso 1.00 F35 F 0.16409 -0.62517 0.67608 0.13560 Uiso 1.00 F36 F 0.29842 -0.50387 0.63121 0.13560 Uiso 1.00 C37 C 0.88297 -0.51728 0.77168 0.13560 Uiso 1.00 F38 F 0.94731 -0.39173 0.77851 0.13560 Uiso 1.00 F39 F 0.84641 -0.57214 0.80799 0.13560 Uiso 1.00 F40 F 1.01816 -0.58994 0.75577 0.13560 Uiso 1.00 H41 H 0.62197 0.65925 0.51068 0.04820 Uiso 1.00 H42 H 0.73655 0.40249 0.50534 0.04820 Uiso 1.00 H43 H 1.10956 0.39696 0.56651 0.04820 Uiso 1.00 H44 H 1.16629 0.59701 0.52524 0.04820 Uiso 1.00 H45 H 0.78609 0.59984 0.60026 0.04520 Uiso 1.00 H46 H 0.87200 0.46638 0.62837 0.04520 Uiso 1.00 H47 H 0.64437 0.47044 0.61707 0.04520 Uiso 1.00 H48 H 0.42605 0.47110 0.51455 0.04820 Uiso 1.00 H49 H 0.44986 0.49043 0.56338 0.04820 Uiso 1.00 H50 H 0.50479 0.23054 0.51565 0.04820 Uiso 1.00 H51 H 0.33199 0.26285 0.54917 0.04820 Uiso 1.00 H52 H 0.53839 0.27553 0.60514 0.04820 Uiso 1.00 H53 H 0.82226 0.21407 0.54298 0.04820 Uiso 1.00 H54 H 0.62057 0.03049 0.55488 0.04820 Uiso 1.00 H55 H 0.90415 -0.01190 0.58340 0.04820 Uiso 1.00 H56 H 0.94213 0.00602 0.63498 0.04820 Uiso 1.00 H57 H 0.88127 0.24703 0.63271 0.04820 Uiso 1.00 H58 H 1.03836 0.20795 0.59674 0.04720 Uiso 1.00 H59 H 0.62911 0.18238 0.66064 0.04520 Uiso 1.00 H60 H 0.68075 0.02683 0.68238 0.04520 Uiso 1.00 H61 H 0.46642 0.05676 0.66375 0.04520 Uiso 1.00 H62 H 0.30599 0.01409 0.55731 0.04820 Uiso 1.00 H63 H 0.29563 0.07696 0.60634 0.04820 Uiso 1.00 H64 H 0.37640 -0.20266 0.58020 0.04820 Uiso 1.00 H65 H 0.31832 -0.14309 0.62807 0.04820 Uiso 1.00 H66 H 0.67729 -0.17650 0.58900 0.04820 Uiso 1.00 H67 H 0.41822 -0.30810 0.64838 0.08580 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 N2 1.348 . S C1 C6 1.486 . S C1 O7 1.250 . S N2 C3 1.460 . S N2 H41 1.029 . S C3 C4 1.551 . S C3 C8 1.524 . S C3 H42 1.103 . S C4 C5 1.521 . S C4 C11 1.567 . S C4 C12 1.544 . S C5 C6 1.345 . S C5 H43 1.087 . S C6 H44 1.086 . S C8 C9 1.528 . S C8 H48 1.014 . S C8 H49 1.095 . S C9 C10 1.535 . S C9 H50 1.098 . S C9 H51 1.095 . S C10 C11 1.560 . S C10 C13 1.529 . S C10 H52 1.098 . S C11 C16 1.546 . S C11 H53 1.102 . S C12 H45 1.090 . S C12 H46 1.092 . S C12 H47 1.091 . S C13 C14 1.548 . S C13 C18 1.536 . S C13 H54 1.102 . S C14 C15 1.539 . S C14 C20 1.560 . S C14 C17 1.545 . S C15 C16 1.545 . S C15 H55 1.099 . S C15 H56 1.093 . S C16 H57 1.095 . S C16 H58 1.096 . S C17 H59 1.091 . S C17 H60 1.094 . S C17 H61 1.095 . S C18 C19 1.554 . S C18 H62 1.093 . S C18 H63 1.095 . S C19 C20 1.562 . S C19 H64 1.094 . S C19 H65 1.095 . S C20 C21 1.521 . S C20 H66 1.099 . S C21 O22 1.223 . S C21 N23 1.393 . S N23 C24 1.401 . S N23 H67 1.012 . S C24 C25 1.419 . S C24 C29 1.406 . S C25 C26 1.397 . S C25 C33 1.504 . S C26 C27 1.390 . S C26 H30 1.083 . S C27 C28 1.394 . S C27 H31 1.082 . S C28 C29 1.392 . S C28 C37 1.508 . S C29 H32 1.080 . S C33 F34 1.368 . S C33 F35 1.350 . S C33 F36 1.380 . S C37 F38 1.362 . S C37 F39 1.362 . S C37 F40 1.364 . S