data_hydrocortisone_DFT _audit_creation_date 2015-04-18 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z _cell_length_a 8.8517 _cell_length_b 13.5386 _cell_length_c 8.8698 _cell_angle_alpha 90.0000 _cell_angle_beta 101.5438 _cell_angle_gamma 90.0000 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 O1 O 0.15430 0.86260 1.10393 0.04680 Uiso 1.00 O2 O -0.27880 0.92360 1.18023 0.05810 Uiso 1.00 O3 O -0.22758 0.77987 0.97376 0.05810 Uiso 1.00 O4 O -0.00895 1.08381 0.61488 0.04680 Uiso 1.00 O5 O 0.76346 1.20712 0.69604 0.02910 Uiso 1.00 C6 C 0.19179 0.85869 0.79157 0.02910 Uiso 1.00 C7 C 0.04245 0.89812 0.83582 0.02910 Uiso 1.00 C8 C -0.11742 0.83127 1.02901 0.05810 Uiso 1.00 C9 C 0.23588 0.91171 0.65391 0.02910 Uiso 1.00 C10 C 0.06175 1.00862 0.87309 0.02910 Uiso 1.00 C11 C 0.63272 1.16841 0.66726 0.02910 Uiso 1.00 C12 C 0.11325 1.06961 0.74481 0.02910 Uiso 1.00 C13 C 0.34804 1.19367 0.61185 0.02910 Uiso 1.00 C14 C -0.12488 0.90371 1.16007 0.05810 Uiso 1.00 C15 C 0.44849 0.92744 0.49698 0.02910 Uiso 1.00 C16 C 0.03859 0.82863 0.97813 0.02910 Uiso 1.00 C17 C 0.25443 1.02371 0.69247 0.02910 Uiso 1.00 C18 C 0.46444 1.03355 0.54640 0.02910 Uiso 1.00 C19 C -0.10154 0.87887 0.70921 0.04680 Uiso 1.00 C20 C 0.31596 1.08433 0.56507 0.02910 Uiso 1.00 C21 C 0.60552 1.07640 0.58231 0.02910 Uiso 1.00 C22 C 0.20415 1.08392 0.40614 0.04680 Uiso 1.00 C23 C 0.17041 0.74604 0.78814 0.02910 Uiso 1.00 C24 C 0.49915 1.21075 0.72748 0.01450 Uiso 1.00 C25 C 0.38705 0.86877 0.62128 0.02910 Uiso 1.00 C26 C 0.08006 0.72602 0.91873 0.02910 Uiso 1.00 C27 C -0.35947 0.98993 1.08178 0.05810 Uiso 1.00 O28 O -0.31395 1.02279 0.97111 0.05810 Uiso 1.00 C29 C -0.50661 1.01954 1.13000 0.05810 Uiso 1.00 H30 H 0.28520 0.87453 0.89019 0.06000 Uiso 1.00 H31 H 0.14455 0.90141 0.55146 0.06000 Uiso 1.00 H32 H 0.14866 1.01710 0.97898 0.06000 Uiso 1.00 H33 H -0.04590 1.04037 0.89396 0.06000 Uiso 1.00 H34 H 0.14949 1.14174 0.79628 0.06000 Uiso 1.00 H35 H 0.25226 1.22418 0.65740 0.06000 Uiso 1.00 H36 H 0.35233 1.23606 0.50752 0.06000 Uiso 1.00 H37 H -0.06610 0.97248 1.14405 0.06000 Uiso 1.00 H38 H -0.06575 0.87083 1.26841 0.06000 Uiso 1.00 H39 H 0.55984 0.89842 0.48216 0.06000 Uiso 1.00 H40 H 0.36704 0.92028 0.38708 0.06000 Uiso 1.00 H41 H 0.34716 1.02744 0.79540 0.06000 Uiso 1.00 H42 H -0.12252 0.80029 0.68655 0.06000 Uiso 1.00 H43 H -0.08998 0.91550 0.60266 0.06000 Uiso 1.00 H44 H -0.20337 0.90911 0.74452 0.06000 Uiso 1.00 H45 H 0.70705 1.03807 0.56163 0.06000 Uiso 1.00 H46 H 0.16668 1.00998 0.36667 0.06000 Uiso 1.00 H47 H 0.25986 1.11775 0.31914 0.06000 Uiso 1.00 H48 H 0.10102 1.12566 0.41415 0.06000 Uiso 1.00 H49 H 0.28040 0.70662 0.80703 0.06000 Uiso 1.00 H50 H 0.10436 0.72143 0.67664 0.06000 Uiso 1.00 H51 H 0.49930 1.17313 0.83712 0.06000 Uiso 1.00 H52 H 0.51823 1.28909 0.75347 0.06000 Uiso 1.00 H53 H 0.47453 0.86952 0.72832 0.06000 Uiso 1.00 H54 H 0.36960 0.79157 0.58579 0.06000 Uiso 1.00 H55 H -0.02517 0.68377 0.87756 0.06000 Uiso 1.00 H56 H 0.14911 0.68435 1.01325 0.06000 Uiso 1.00 H57 H -0.58688 0.95733 1.12141 0.06000 Uiso 1.00 H58 H -0.56127 1.07964 1.05721 0.06000 Uiso 1.00 H59 H -0.48058 1.04436 1.24958 0.06000 Uiso 1.00 H60 H -0.08231 1.13114 0.64283 0.06000 Uiso 1.00 H61 H 0.18862 0.80742 1.17448 0.06000 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 O1 C16 1.458 . S O1 H61 0.983 . S O2 C14 1.435 . S O2 C27 1.353 . S O3 C8 1.218 . S O4 C12 1.427 . S O4 H60 0.979 . S O5 C11 1.249 . S C6 C7 1.547 . S C6 C9 1.533 . S C6 C23 1.536 . S C6 H30 1.098 . S C7 C10 1.534 . S C7 C16 1.628 . S C7 C19 1.543 . S C8 C14 1.532 . S C8 C16 1.540 . S C9 C17 1.556 . S C9 C25 1.539 . S C9 H31 1.098 . S C10 C12 1.547 . S C10 H32 1.095 . S C10 H33 1.094 . S C11 C21 1.451 . S C11 C24 1.505 . S C12 C17 1.548 . S C12 H34 1.098 . S C13 C20 1.548 . S C13 C24 1.532 . S C13 H35 1.091 . S C13 H36 1.096 . S C14 H37 1.090 . S C14 H38 1.093 . S C15 C18 1.500 . S C15 C25 1.544 . S C15 H39 1.093 . S C15 H40 1.095 . S C16 C26 1.486 . S C17 C20 1.579 . S C17 H41 1.100 . S C18 C20 1.521 . S C18 C21 1.356 . S C19 H42 1.092 . S C19 H43 1.090 . S C19 H44 1.091 . S C20 C22 1.552 . S C21 H45 1.085 . S C22 H46 1.090 . S C22 H47 1.096 . S C22 H48 1.088 . S C23 C26 1.557 . S C23 H49 1.093 . S C23 H50 1.095 . S C24 H51 1.098 . S C24 H52 1.091 . S C25 H53 1.099 . S C25 H54 1.094 . S C26 H55 1.092 . S C26 H56 1.091 . S C27 O28 1.217 . S C27 C29 1.504 . S C29 H57 1.095 . S C29 H58 1.090 . S C29 H59 1.092 . S