data_1312231\(2)\Solution _audit_creation_date 2015-08-26 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PBCA' _symmetry_Int_Tables_number 61 _symmetry_cell_setting orthorhombic 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 -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 14.6397 _cell_length_b 24.3783 _cell_length_c 8.9181 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _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 C1 C 0.14503 0.62137 1.47886 0.32017 Uani 1.00 C2 C 0.17822 0.67400 1.49156 0.08560 Uani 1.00 H2 H 0.16776 0.69406 1.57866 0.06859 Uiso 1.00 C3 C 0.22790 0.69742 1.37296 0.32821 Uani 1.00 H3 H 0.25021 0.73303 1.38065 0.09168 Uiso 1.00 C4 C 0.24311 0.66718 1.24562 0.16759 Uani 1.00 H4 H 0.27685 0.68219 1.16735 0.09740 Uiso 1.00 C5 C 0.20906 0.61530 1.23288 0.35063 Uani 1.00 H5 H 0.21939 0.59514 1.14598 0.09114 Uiso 1.00 C6 C 0.16002 0.59298 1.34735 0.48363 Uani 1.00 H6 H 0.13615 0.55789 1.33658 0.07238 Uiso 1.00 C7 C 0.40984 0.62147 1.58588 0.06959 Uani 1.00 C8 C 0.47978 0.62712 1.48449 0.55012 Uani 1.00 H8 H 0.49438 0.59909 1.41806 0.08357 Uiso 1.00 C9 C 0.52768 0.67603 1.48472 0.07992 Uani 1.00 H9 H 0.57535 0.68099 1.41714 0.10425 Uiso 1.00 C10 C 0.50608 0.71735 1.58300 0.65323 Uani 1.00 H10 H 0.53941 0.74982 1.58048 0.10540 Uiso 1.00 C11 C 0.43547 0.71173 1.68618 0.51652 Uani 1.00 H11 H 0.42112 0.73970 1.75296 0.08566 Uiso 1.00 C12 C 0.38773 0.66298 1.68540 0.22293 Uani 1.00 C13 C 0.30846 0.64435 1.77646 0.72246 Uani 1.00 C14 C 0.34802 0.57444 1.61482 0.50201 Uani 1.00 C15 C 0.09566 0.59526 1.61028 0.40312 Uani 1.00 H15 H 0.08945 0.62337 1.68807 0.06006 Uiso 1.00 C16 C 0.00006 0.57438 1.57421 3.01529 Uani 1.00 C17 C 0.05840 0.51773 1.75538 0.51073 Uani 1.00 H17A H 0.04939 0.53117 1.85678 0.06755 Uiso 1.00 H17B H 0.06755 0.47834 1.75890 0.06636 Uiso 1.00 C18 C 0.14008 0.54612 1.68179 0.24130 Uani 1.00 H18 H 0.16293 0.52225 1.60162 0.05979 Uiso 1.00 C19 C 0.21743 0.55649 1.79021 0.53522 Uani 1.00 H19A H 0.24375 0.52156 1.81950 0.05874 Uiso 1.00 H19B H 0.19304 0.57366 1.87979 0.05784 Uiso 1.00 N1 N 0.28940 0.59122 1.72914 0.16297 Uani 1.00 O1 O -0.05469 0.59229 1.48747 0.20579 Uani 1.00 O2 O -0.01935 0.53136 1.66168 0.11420 Uani 1.00 O3 O 0.26618 0.66848 1.87222 0.26687 Uani 1.00 O4 O 0.34666 0.52964 1.55706 0.16420 Uani 1.00 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.04364 0.64393 0.27295 -0.11522 -0.09090 0.26567 C2 0.02793 0.04649 0.18238 0.01418 -0.03959 -0.01332 C3 0.80155 0.12131 0.06175 -0.22533 -0.11254 -0.00147 C4 0.01111 0.29975 0.19191 -0.00760 -0.00634 0.22508 C5 0.40986 0.16923 0.47279 -0.18541 0.37338 -0.09402 C6 0.52215 0.54127 0.38746 0.44341 0.27492 0.41085 C7 0.04382 0.15684 0.00810 0.04504 -0.00328 -0.01797 C8 0.17830 0.95898 0.51308 -0.31294 0.25703 -0.38748 C9 0.06339 0.09886 0.07751 -0.05563 -0.02372 0.04986 C10 1.23370 0.20555 0.52043 -0.36884 -0.54710 0.03340 C11 0.72395 0.19432 0.63128 -0.33333 -0.06219 -0.04312 C12 0.12759 0.22956 0.31164 0.07729 0.05072 -0.01275 C13 1.11200 0.94024 0.11515 0.08457 -0.09766 0.24150 C14 0.36358 0.71899 0.42344 -0.33986 -0.26003 0.36538 C15 0.57628 0.03172 0.60135 0.03023 0.58115 0.03107 C16 2.60102 5.67618 0.76867 -3.69895 1.22202 -2.00647 C17 0.45550 0.89117 0.18551 0.22647 -0.24873 -0.30257 C18 0.33865 0.05202 0.33323 -0.07593 0.17552 -0.07253 C19 0.25515 0.16509 1.18544 -0.14128 -0.47201 0.39277 N1 0.02252 0.39185 0.07452 -0.01784 -0.00243 0.13730 O1 0.12941 0.09348 0.39447 -0.08665 -0.01378 0.00651 O2 0.25045 0.05564 0.03652 -0.07821 0.08823 -0.02880 O3 0.44558 0.06037 0.29466 0.11445 -0.24822 -0.06108 O4 0.10662 0.21757 0.16842 -0.00339 0.12314 -0.03428 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 C2 1.377 . S C1 C6 1.379 . S C1 C15 1.517 . S C2 H2 0.931 . S C2 C3 1.405 . S C3 H3 0.930 . S C3 C4 1.372 . S C4 H4 0.930 . S C4 C5 1.364 . S C5 H5 0.930 . S C5 C6 1.362 . S C6 H6 0.929 . S C7 C8 1.373 . S C7 C12 1.384 . S C7 C14 1.483 . S C8 H8 0.929 . S C8 C9 1.383 . S C9 H9 0.930 . S C9 C10 1.372 . S C10 H10 0.930 . S C10 C11 1.391 . S C11 H11 0.929 . S C11 C12 1.379 . S C12 C13 1.487 . S C13 N1 1.390 . S C13 O3 1.208 . S C14 N1 1.394 . S C14 O4 1.208 . S C15 H15 0.979 . S C15 C16 1.524 . S C15 C18 1.505 . S C16 O1 1.196 . S C16 O2 1.337 . S C17 H17A 0.971 . S C17 H17B 0.970 . S C17 C18 1.529 . S C17 O2 1.451 . S C18 H18 0.981 . S C18 C19 1.510 . S C19 H19A 0.971 . S C19 H19B 0.970 . S C19 N1 1.457 . S