#predicted crystal structures of ETBE data_rank1 _symmetry_space_group_name_H-M 'P212121' _symmetry_Int_Tables_number 19 _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 _cell_length_a 8.5271 _cell_length_b 8.6360 _cell_length_c 9.5368 _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 0.03366 -0.19341 0.49960 0.00000 Uiso 1.00 C2 C 0.02578 -0.06349 0.61141 0.00000 Uiso 1.00 C3 C -0.13118 -0.07205 0.69281 0.00000 Uiso 1.00 C4 C 0.16141 -0.08747 0.71660 0.00000 Uiso 1.00 O5 O 0.05314 0.08829 0.55230 0.00000 Uiso 1.00 H6 H 0.03145 -0.30702 0.54946 0.00000 Uiso 1.00 H7 H -0.06608 -0.18552 0.42850 0.00000 Uiso 1.00 H8 H 0.14152 -0.18238 0.43904 0.00000 Uiso 1.00 H9 H -0.14059 -0.18245 0.74775 0.00000 Uiso 1.00 H10 H -0.13764 0.02139 0.76939 0.00000 Uiso 1.00 H11 H -0.23013 -0.06181 0.62117 0.00000 Uiso 1.00 H12 H 0.27345 -0.08663 0.66156 0.00000 Uiso 1.00 H13 H 0.16184 0.00527 0.79426 0.00000 Uiso 1.00 H14 H 0.14869 -0.19790 0.77070 0.00000 Uiso 1.00 C15 C -0.05269 0.13949 0.44438 0.00000 Uiso 1.00 H16 H -0.17348 0.13988 0.48171 0.00000 Uiso 1.00 C17 C -0.00926 0.30498 0.40142 0.00000 Uiso 1.00 H18 H -0.04383 0.06544 0.35207 0.00000 Uiso 1.00 H19 H -0.09053 0.34518 0.32131 0.00000 Uiso 1.00 H20 H -0.01593 0.38182 0.49182 0.00000 Uiso 1.00 H21 H 0.10932 0.30719 0.35924 0.00000 Uiso 1.00 data_rank2 _symmetry_space_group_name_H-M 'C2/M' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z -x,-y,-z x,-y,z x+1/2,y+1/2,z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z _cell_length_a 14.7235 _cell_length_b 7.8836 _cell_length_c 6.1684 _cell_angle_alpha 90.0000 _cell_angle_beta 102.6985 _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 0.11672 0.66147 0.23298 0.00000 Uiso 1.00 H6 H 0.04395 0.66787 0.24445 0.00000 Uiso 1.00 H7 H 0.15255 0.77445 0.31030 0.00000 Uiso 1.00 H8 H 0.11937 0.66013 0.05787 0.00000 Uiso 1.00 H10 H 0.18361 0.38773 0.67970 0.00000 Uiso 1.00 H16 H 0.27477 0.61275 0.07402 0.00000 Uiso 1.00 H20 H 0.42884 0.61270 0.33490 0.00000 Uiso 1.00 C2 C 0.16332 0.50000 0.35091 0.00000 Uiso 1.00 C3 C 0.15087 0.50000 0.59312 0.00000 Uiso 1.00 O5 O 0.26304 0.50000 0.37307 0.00000 Uiso 1.00 H9 H 0.07738 0.50000 0.59810 0.00000 Uiso 1.00 C15 C 0.29774 0.50000 0.17297 0.00000 Uiso 1.00 C17 C 0.40439 0.50000 0.23705 0.00000 Uiso 1.00 H19 H 0.43228 0.50000 0.08739 0.00000 Uiso 1.00 data_rank3 _symmetry_space_group_name_H-M 'P212121' _symmetry_Int_Tables_number 19 _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 _cell_length_a 7.2271 _cell_length_b 9.8420 _cell_length_c 9.9161 _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 1.08962 0.09652 0.68056 0.00000 Uiso 1.00 C2 C 0.99080 0.14098 0.81206 0.00000 Uiso 1.00 C3 C 0.91880 0.01596 0.89112 0.00000 Uiso 1.00 C4 C 1.13144 0.21651 0.90237 0.00000 Uiso 1.00 O5 O 0.84668 0.23944 0.78591 0.00000 Uiso 1.00 H6 H 1.21509 0.03968 0.70350 0.00000 Uiso 1.00 H7 H 0.99942 0.03208 0.61997 0.00000 Uiso 1.00 H8 H 1.12690 0.18586 0.62161 0.00000 Uiso 1.00 H9 H 1.03363 -0.04916 0.92146 0.00000 Uiso 1.00 H10 H 0.84504 0.04914 0.98111 0.00000 Uiso 1.00 H11 H 0.82477 -0.04345 0.82893 0.00000 Uiso 1.00 H12 H 1.18753 0.30391 0.84892 0.00000 Uiso 1.00 H13 H 1.06345 0.25274 0.99367 0.00000 Uiso 1.00 H14 H 1.24528 0.14956 0.93082 0.00000 Uiso 1.00 C15 C 0.69318 0.19597 0.70429 0.00000 Uiso 1.00 H16 H 0.61747 0.11385 0.75345 0.00000 Uiso 1.00 C17 C 0.56091 0.31602 0.68407 0.00000 Uiso 1.00 H18 H 0.74047 0.16222 0.60546 0.00000 Uiso 1.00 H19 H 0.44248 0.28353 0.62422 0.00000 Uiso 1.00 H20 H 0.51280 0.35308 0.78151 0.00000 Uiso 1.00 H21 H 0.63183 0.39797 0.63133 0.00000 Uiso 1.00 data_rank4 _symmetry_space_group_name_H-M 'PNMA' _symmetry_Int_Tables_number 62 _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 x+1/2,-y+1/2,-z+1/2 -x,-y,-z x+1/2,y,-z+1/2 x,-y+1/2,z -x+1/2,y+1/2,z+1/2 _cell_length_a 6.1457 _cell_length_b 7.9315 _cell_length_c 14.4113 _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 0.30555 0.08923 -0.36763 0.00000 Uiso 1.00 H6 H 0.35948 0.08061 -0.29571 0.00000 Uiso 1.00 H7 H 0.12829 0.09196 -0.36853 0.00000 Uiso 1.00 H8 H 0.36086 -0.02263 -0.40472 0.00000 Uiso 1.00 H12 H 0.71898 0.13838 -0.43302 0.00000 Uiso 1.00 H16 H 0.06378 0.36212 -0.52533 0.00000 Uiso 1.00 H20 H 0.24625 0.36197 -0.67855 0.00000 Uiso 1.00 C2 C 0.39932 0.25000 -0.41382 0.00000 Uiso 1.00 C4 C 0.64868 0.25000 -0.40067 0.00000 Uiso 1.00 O5 O 0.37003 0.25000 -0.51323 0.00000 Uiso 1.00 H14 H 0.69048 0.25000 -0.32721 0.00000 Uiso 1.00 C15 C 0.15118 0.25000 -0.54808 0.00000 Uiso 1.00 C17 C 0.16054 0.25000 -0.65436 0.00000 Uiso 1.00 H19 H -0.00403 0.25000 -0.68250 0.00000 Uiso 1.00 data_rank5 _symmetry_space_group_name_H-M 'CC' _symmetry_Int_Tables_number 9 _symmetry_cell_setting monoclinic 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 _cell_length_a 9.8208 _cell_length_b 9.7558 _cell_length_c 8.0684 _cell_angle_alpha 90.0000 _cell_angle_beta 111.5702 _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 0.36827 0.89928 0.24436 0.00000 Uiso 1.00 C2 C 0.51935 0.84176 0.36473 0.00000 Uiso 1.00 C3 C 0.56550 0.72167 0.27095 0.00000 Uiso 1.00 C4 C 0.63425 0.95713 0.40085 0.00000 Uiso 1.00 O5 O 0.52322 0.80495 0.53981 0.00000 Uiso 1.00 H6 H 0.37460 0.94351 0.12327 0.00000 Uiso 1.00 H7 H 0.28668 0.81785 0.20670 0.00000 Uiso 1.00 H8 H 0.33300 0.97850 0.31509 0.00000 Uiso 1.00 H9 H 0.58040 0.75777 0.15085 0.00000 Uiso 1.00 H10 H 0.66814 0.67732 0.36014 0.00000 Uiso 1.00 H11 H 0.48183 0.64211 0.23310 0.00000 Uiso 1.00 H12 H 0.60363 1.04343 0.46559 0.00000 Uiso 1.00 H13 H 0.74109 0.91955 0.48831 0.00000 Uiso 1.00 H14 H 0.64244 0.99285 0.27695 0.00000 Uiso 1.00 C15 C 0.42770 0.69685 0.55097 0.00000 Uiso 1.00 H16 H 0.45440 0.60090 0.50045 0.00000 Uiso 1.00 C17 C 0.44840 0.67678 0.74726 0.00000 Uiso 1.00 H18 H 0.31347 0.72303 0.47631 0.00000 Uiso 1.00 H19 H 0.37794 0.59409 0.75876 0.00000 Uiso 1.00 H20 H 0.56207 0.65065 0.82474 0.00000 Uiso 1.00 H21 H 0.41965 0.77075 0.79976 0.00000 Uiso 1.00 data_rank6 _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 5.1943 _cell_length_b 16.6606 _cell_length_c 8.2435 _cell_angle_alpha 90.0000 _cell_angle_beta 92.4402 _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 -0.00863 0.10557 0.91192 0.00000 Uiso 1.00 C2 C 0.14486 0.10343 0.75484 0.00000 Uiso 1.00 C3 C 0.28847 0.02233 0.74854 0.00000 Uiso 1.00 C4 C -0.04006 0.10947 0.60298 0.00000 Uiso 1.00 O5 O 0.34485 0.16370 0.75234 0.00000 Uiso 1.00 H6 H -0.13948 0.05454 0.91508 0.00000 Uiso 1.00 H7 H 0.12342 0.10313 1.01820 0.00000 Uiso 1.00 H8 H -0.12257 0.16033 0.91716 0.00000 Uiso 1.00 H9 H 0.15246 -0.02757 0.74865 0.00000 Uiso 1.00 H10 H 0.39781 0.01892 0.63878 0.00000 Uiso 1.00 H11 H 0.42192 0.01648 0.85356 0.00000 Uiso 1.00 H12 H -0.15512 0.16404 0.60692 0.00000 Uiso 1.00 H13 H 0.07012 0.11023 0.49334 0.00000 Uiso 1.00 H14 H -0.17033 0.05818 0.59747 0.00000 Uiso 1.00 C15 C 0.26771 0.24570 0.77548 0.00000 Uiso 1.00 H16 H 0.20355 0.25437 0.89839 0.00000 Uiso 1.00 C17 C 0.49868 0.30103 0.75118 0.00000 Uiso 1.00 H18 H 0.11288 0.26276 0.68890 0.00000 Uiso 1.00 H19 H 0.44246 0.36310 0.77181 0.00000 Uiso 1.00 H20 H 0.65602 0.28521 0.83680 0.00000 Uiso 1.00 H21 H 0.56317 0.29497 0.62769 0.00000 Uiso 1.00 data_rank7 _symmetry_space_group_name_H-M 'P212121' _symmetry_Int_Tables_number 19 _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 _cell_length_a 7.8137 _cell_length_b 8.0388 _cell_length_c 11.2982 _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 1.20078 0.02156 0.87395 0.00000 Uiso 1.00 C2 C 1.36287 0.01971 0.95302 0.00000 Uiso 1.00 C3 C 1.34750 0.16227 1.04415 0.00000 Uiso 1.00 C4 C 1.37710 -0.14762 1.02037 0.00000 Uiso 1.00 O5 O 1.51866 0.05577 0.88922 0.00000 Uiso 1.00 H6 H 1.08606 0.01305 0.92863 0.00000 Uiso 1.00 H7 H 1.19560 0.13616 0.82257 0.00000 Uiso 1.00 H8 H 1.20168 -0.08350 0.81315 0.00000 Uiso 1.00 H9 H 1.22964 0.15044 1.09498 0.00000 Uiso 1.00 H10 H 1.45578 0.15983 1.10490 0.00000 Uiso 1.00 H11 H 1.34665 0.28207 0.99896 0.00000 Uiso 1.00 H12 H 1.38138 -0.25159 0.95858 0.00000 Uiso 1.00 H13 H 1.49344 -0.14945 1.07363 0.00000 Uiso 1.00 H14 H 1.26706 -0.16427 1.07854 0.00000 Uiso 1.00 C15 C 1.55351 -0.04039 0.78471 0.00000 Uiso 1.00 H16 H 1.46404 -0.00754 0.71446 0.00000 Uiso 1.00 C17 C 1.73512 0.00069 0.74277 0.00000 Uiso 1.00 H18 H 1.54536 -0.17357 0.80212 0.00000 Uiso 1.00 H19 H 1.76029 -0.06119 0.65886 0.00000 Uiso 1.00 H20 H 1.74839 0.13442 0.73069 0.00000 Uiso 1.00 H21 H 1.82763 -0.04144 0.80836 0.00000 Uiso 1.00 data_rank8 _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 6.1274 _cell_length_b 14.0987 _cell_length_c 11.2177 _cell_angle_alpha 90.0000 _cell_angle_beta 132.9127 _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 0.73211 -0.26730 0.52277 0.00000 Uiso 1.00 C2 C 0.62865 -0.16644 0.52047 0.00000 Uiso 1.00 C3 C 0.40678 -0.17441 0.54276 0.00000 Uiso 1.00 C4 C 0.89753 -0.10593 0.66212 0.00000 Uiso 1.00 O5 O 0.45865 -0.12160 0.36345 0.00000 Uiso 1.00 H6 H 0.82801 -0.30424 0.63474 0.00000 Uiso 1.00 H7 H 0.54356 -0.30820 0.41930 0.00000 Uiso 1.00 H8 H 0.90070 -0.26337 0.51579 0.00000 Uiso 1.00 H9 H 0.51485 -0.20412 0.66149 0.00000 Uiso 1.00 H10 H 0.32091 -0.10438 0.53338 0.00000 Uiso 1.00 H11 H 0.22010 -0.21972 0.44847 0.00000 Uiso 1.00 H12 H 1.06981 -0.10465 0.65780 0.00000 Uiso 1.00 H13 H 0.82635 -0.03343 0.65375 0.00000 Uiso 1.00 H14 H 0.99345 -0.13568 0.77885 0.00000 Uiso 1.00 C15 C 0.61478 -0.09694 0.31408 0.00000 Uiso 1.00 H16 H 0.71030 -0.15964 0.30780 0.00000 Uiso 1.00 C17 C 0.39486 -0.05100 0.14516 0.00000 Uiso 1.00 H18 H 0.79177 -0.04622 0.39841 0.00000 Uiso 1.00 H19 H 0.50879 -0.03401 0.10443 0.00000 Uiso 1.00 H20 H 0.21246 -0.09982 0.05884 0.00000 Uiso 1.00 H21 H 0.30553 0.01399 0.15061 0.00000 Uiso 1.00 data_rank9 _symmetry_space_group_name_H-M 'PCA21' _symmetry_Int_Tables_number 29 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z+1/2 x+1/2,-y,z -x+1/2,y,z+1/2 _cell_length_a 16.7205 _cell_length_b 5.1990 _cell_length_c 8.2231 _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 0.39223 -0.02494 0.59050 0.00000 Uiso 1.00 C2 C 0.39764 0.15168 0.43922 0.00000 Uiso 1.00 C3 C 0.47822 0.29696 0.44497 0.00000 Uiso 1.00 C4 C 0.39540 -0.01013 0.28107 0.00000 Uiso 1.00 O5 O 0.33725 0.35055 0.44309 0.00000 Uiso 1.00 H6 H 0.44331 -0.15491 0.59447 0.00000 Uiso 1.00 H7 H 0.39195 0.09101 0.70097 0.00000 Uiso 1.00 H8 H 0.33783 -0.14009 0.58698 0.00000 Uiso 1.00 H9 H 0.52817 0.16202 0.44252 0.00000 Uiso 1.00 H10 H 0.48321 0.42546 0.34072 0.00000 Uiso 1.00 H11 H 0.48204 0.41138 0.55577 0.00000 Uiso 1.00 H12 H 0.34141 -0.12713 0.27675 0.00000 Uiso 1.00 H13 H 0.39650 0.11618 0.17523 0.00000 Uiso 1.00 H14 H 0.44694 -0.13815 0.27597 0.00000 Uiso 1.00 C15 C 0.25562 0.27060 0.42070 0.00000 Uiso 1.00 H16 H 0.23901 0.12187 0.50779 0.00000 Uiso 1.00 C17 C 0.20027 0.50235 0.44529 0.00000 Uiso 1.00 H18 H 0.24677 0.19756 0.29783 0.00000 Uiso 1.00 H19 H 0.13834 0.44308 0.42799 0.00000 Uiso 1.00 H20 H 0.20752 0.57769 0.56805 0.00000 Uiso 1.00 H21 H 0.21478 0.65228 0.35754 0.00000 Uiso 1.00 data_rank10 _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 5.2228 _cell_length_b 8.7897 _cell_length_c 15.5584 _cell_angle_alpha 89.3093 _cell_angle_beta 89.2371 _cell_angle_gamma 84.2159 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 -1.11000 0.88053 0.10871 0.00000 Uiso 1.00 C2 C -0.90639 0.74013 0.10437 0.00000 Uiso 1.00 C3 C -1.03848 0.59011 0.10992 0.00000 Uiso 1.00 C4 C -0.76261 0.74485 0.01708 0.00000 Uiso 1.00 O5 O -0.70954 0.74936 0.16803 0.00000 Uiso 1.00 H6 H -1.24148 0.88038 0.05490 0.00000 Uiso 1.00 H7 H -1.22162 0.87879 0.16827 0.00000 Uiso 1.00 H8 H -1.01535 0.98543 0.10575 0.00000 Uiso 1.00 H9 H -1.16943 0.58415 0.05638 0.00000 Uiso 1.00 H10 H -0.89357 0.49199 0.10739 0.00000 Uiso 1.00 H11 H -1.14908 0.58453 0.16957 0.00000 Uiso 1.00 H12 H -0.66822 0.84969 0.01152 0.00000 Uiso 1.00 H13 H -0.61636 0.64753 0.01223 0.00000 Uiso 1.00 H14 H -0.89597 0.74112 -0.03604 0.00000 Uiso 1.00 C15 C -0.77952 0.72289 0.25628 0.00000 Uiso 1.00 H16 H -0.80600 0.60242 0.26659 0.00000 Uiso 1.00 C17 C -0.56243 0.76389 0.31439 0.00000 Uiso 1.00 H18 H -0.95557 0.79307 0.27444 0.00000 Uiso 1.00 H19 H -0.61003 0.73985 0.38128 0.00000 Uiso 1.00 H20 H -0.38369 0.69620 0.29685 0.00000 Uiso 1.00 H21 H -0.53713 0.88495 0.30706 0.00000 Uiso 1.00 C22 C -1.11364 1.09897 0.39862 0.00000 Uiso 1.00 C23 C -0.98291 1.24935 0.39144 0.00000 Uiso 1.00 C24 C -1.18572 1.38714 0.37478 0.00000 Uiso 1.00 C25 C -0.84922 1.27488 0.47734 0.00000 Uiso 1.00 O26 O -0.77771 1.24224 0.32793 0.00000 Uiso 1.00 H27 H -1.24366 1.10218 0.45414 0.00000 Uiso 1.00 H28 H -1.22493 1.08280 0.34131 0.00000 Uiso 1.00 H29 H -0.96790 1.00195 0.40570 0.00000 Uiso 1.00 H30 H -1.32179 1.40101 0.42852 0.00000 Uiso 1.00 H31 H -1.09055 1.49132 0.36727 0.00000 Uiso 1.00 H32 H -1.29270 1.37042 0.31661 0.00000 Uiso 1.00 H33 H -0.70254 1.18034 0.49019 0.00000 Uiso 1.00 H34 H -0.75670 1.38059 0.47386 0.00000 Uiso 1.00 H35 H -0.98837 1.28263 0.53038 0.00000 Uiso 1.00 C36 C -0.84228 1.20519 0.24164 0.00000 Uiso 1.00 H37 H -0.99816 1.28519 0.21718 0.00000 Uiso 1.00 C38 C -0.60532 1.21341 0.18320 0.00000 Uiso 1.00 H39 H -0.89913 1.08936 0.23945 0.00000 Uiso 1.00 H40 H -0.65183 1.18352 0.11784 0.00000 Uiso 1.00 H41 H -0.54594 1.32885 0.18320 0.00000 Uiso 1.00 H42 H -0.44774 1.13331 0.20619 0.00000 Uiso 1.00 data_rank11 _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 9.3824 _cell_length_b 8.5784 _cell_length_c 9.2719 _cell_angle_alpha 90.0000 _cell_angle_beta 105.6231 _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 0.42968 0.46677 0.53499 0.00000 Uiso 1.00 C2 C 0.29039 0.47042 0.39980 0.00000 Uiso 1.00 C3 C 0.32791 0.38983 0.26569 0.00000 Uiso 1.00 C4 C 0.16071 0.38058 0.43535 0.00000 Uiso 1.00 O5 O 0.24869 0.62722 0.34891 0.00000 Uiso 1.00 H6 H 0.46674 0.34700 0.56142 0.00000 Uiso 1.00 H7 H 0.51864 0.53330 0.50893 0.00000 Uiso 1.00 H8 H 0.40550 0.51771 0.63335 0.00000 Uiso 1.00 H9 H 0.36124 0.26912 0.29262 0.00000 Uiso 1.00 H10 H 0.23125 0.39148 0.16918 0.00000 Uiso 1.00 H11 H 0.41780 0.45131 0.23634 0.00000 Uiso 1.00 H12 H 0.14053 0.42378 0.53856 0.00000 Uiso 1.00 H13 H 0.06020 0.39523 0.34437 0.00000 Uiso 1.00 H14 H 0.18659 0.25667 0.44872 0.00000 Uiso 1.00 C15 C 0.20899 0.73190 0.45297 0.00000 Uiso 1.00 H16 H 0.30430 0.75748 0.54730 0.00000 Uiso 1.00 C17 C 0.15415 0.88400 0.37000 0.00000 Uiso 1.00 H18 H 0.12007 0.68400 0.49479 0.00000 Uiso 1.00 H19 H 0.12558 0.96689 0.44674 0.00000 Uiso 1.00 H20 H 0.24023 0.93394 0.32536 0.00000 Uiso 1.00 H21 H 0.05653 0.86039 0.27792 0.00000 Uiso 1.00 C22 C 0.59393 0.54743 0.97539 0.00000 Uiso 1.00 C23 C 0.74132 0.53489 1.10000 0.00000 Uiso 1.00 C24 C 0.72989 0.63472 1.23510 0.00000 Uiso 1.00 C25 C 0.87230 0.59735 1.04468 0.00000 Uiso 1.00 O26 O 0.76772 0.37837 1.15828 0.00000 Uiso 1.00 H27 H 0.56621 0.66928 0.94782 0.00000 Uiso 1.00 H28 H 0.50482 0.49382 1.01293 0.00000 Uiso 1.00 H29 H 0.60295 0.48772 0.87448 0.00000 Uiso 1.00 H30 H 0.70557 0.75594 1.20186 0.00000 Uiso 1.00 H31 H 0.83434 0.62995 1.32229 0.00000 Uiso 1.00 H32 H 0.64245 0.59021 1.28103 0.00000 Uiso 1.00 H33 H 0.87510 0.54090 0.94025 0.00000 Uiso 1.00 H34 H 0.97657 0.57457 1.12837 0.00000 Uiso 1.00 H35 H 0.86149 0.72258 1.02545 0.00000 Uiso 1.00 C36 C 0.78390 0.25824 1.05564 0.00000 Uiso 1.00 H37 H 0.68110 0.24102 0.96792 0.00000 Uiso 1.00 C38 C 0.82362 0.10672 1.14484 0.00000 Uiso 1.00 H39 H 0.87260 0.28587 1.00430 0.00000 Uiso 1.00 H40 H 0.83791 0.01297 1.07079 0.00000 Uiso 1.00 H41 H 0.73567 0.07561 1.19582 0.00000 Uiso 1.00 H42 H 0.92635 0.12282 1.23255 0.00000 Uiso 1.00 data_rank12 _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 8.6847 _cell_length_b 15.1513 _cell_length_c 10.9207 _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 0.37266 0.36312 0.49880 0.00000 Uiso 1.00 C2 C 0.52535 0.34929 0.56960 0.00000 Uiso 1.00 C3 C 0.52948 0.25695 0.63044 0.00000 Uiso 1.00 C4 C 0.65960 0.35601 0.47721 0.00000 Uiso 1.00 O5 O 0.55364 0.41916 0.65664 0.00000 Uiso 1.00 H6 H 0.36454 0.31649 0.42301 0.00000 Uiso 1.00 H7 H 0.27405 0.35323 0.55899 0.00000 Uiso 1.00 H8 H 0.36807 0.42996 0.46210 0.00000 Uiso 1.00 H9 H 0.52746 0.20540 0.56076 0.00000 Uiso 1.00 H10 H 0.63411 0.25000 0.68484 0.00000 Uiso 1.00 H11 H 0.43018 0.24801 0.69026 0.00000 Uiso 1.00 H12 H 0.65952 0.42090 0.43410 0.00000 Uiso 1.00 H13 H 0.76913 0.34705 0.52420 0.00000 Uiso 1.00 H14 H 0.64884 0.30578 0.40618 0.00000 Uiso 1.00 C15 C 0.44769 0.42736 0.75715 0.00000 Uiso 1.00 H16 H 0.45740 0.37078 0.81840 0.00000 Uiso 1.00 C17 C 0.48729 0.51128 0.82881 0.00000 Uiso 1.00 H18 H 0.32935 0.43287 0.72487 0.00000 Uiso 1.00 H19 H 0.40447 0.52041 0.90265 0.00000 Uiso 1.00 H20 H 0.60251 0.50564 0.86739 0.00000 Uiso 1.00 H21 H 0.48305 0.56827 0.76807 0.00000 Uiso 1.00 data_rank13 _symmetry_Int_Tables_number 19 _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 _cell_length_a 7.8510 _cell_length_b 8.9454 _cell_length_c 10.1930 _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 0.97711 0.52692 0.02272 0.00000 Uiso 1.00 C2 C 0.87324 0.41855 0.11014 0.00000 Uiso 1.00 C3 C 0.88501 0.25975 0.05122 0.00000 Uiso 1.00 C4 C 0.94705 0.41441 0.25106 0.00000 Uiso 1.00 O5 O 0.69344 0.45273 0.10994 0.00000 Uiso 1.00 H6 H 1.10689 0.48608 0.01018 0.00000 Uiso 1.00 H7 H 0.91736 0.53664 -0.07337 0.00000 Uiso 1.00 H8 H 0.98265 0.63744 0.06738 0.00000 Uiso 1.00 H9 H 1.01703 0.22251 0.04803 0.00000 Uiso 1.00 H10 H 0.81171 0.18148 0.11069 0.00000 Uiso 1.00 H11 H 0.83390 0.25863 -0.04816 0.00000 Uiso 1.00 H12 H 0.94703 0.52593 0.29368 0.00000 Uiso 1.00 H13 H 0.87006 0.34151 0.31289 0.00000 Uiso 1.00 H14 H 1.07774 0.37291 0.24990 0.00000 Uiso 1.00 C15 C 0.64332 0.59963 0.15206 0.00000 Uiso 1.00 H16 H 0.69016 0.68461 0.08429 0.00000 Uiso 1.00 C17 C 0.44823 0.60657 0.15487 0.00000 Uiso 1.00 H18 H 0.69111 0.62344 0.25019 0.00000 Uiso 1.00 H19 H 0.40781 0.71433 0.19376 0.00000 Uiso 1.00 H20 H 0.39829 0.59308 0.05578 0.00000 Uiso 1.00 H21 H 0.39816 0.51775 0.21718 0.00000 Uiso 1.00 data_rank14 _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 8.4936 _cell_length_b 10.9441 _cell_length_c 8.6739 _cell_angle_alpha 90.0000 _cell_angle_beta 116.9032 _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 0.22525 0.49884 0.50490 0.00000 Uiso 1.00 C2 C 0.19901 0.56941 0.34010 0.00000 Uiso 1.00 C3 C 0.21385 0.47719 0.21246 0.00000 Uiso 1.00 C4 C 0.01428 0.63001 0.25258 0.00000 Uiso 1.00 O5 O 0.33894 0.65634 0.37469 0.00000 Uiso 1.00 H6 H 0.13209 0.42309 0.47115 0.00000 Uiso 1.00 H7 H 0.35898 0.46236 0.56979 0.00000 Uiso 1.00 H8 H 0.20436 0.55893 0.59418 0.00000 Uiso 1.00 H9 H 0.11307 0.40646 0.17771 0.00000 Uiso 1.00 H10 H 0.19734 0.52408 0.09532 0.00000 Uiso 1.00 H11 H 0.34353 0.43401 0.27119 0.00000 Uiso 1.00 H12 H -0.00451 0.68964 0.34357 0.00000 Uiso 1.00 H13 H 0.00115 0.68431 0.14191 0.00000 Uiso 1.00 H14 H -0.08878 0.56042 0.20839 0.00000 Uiso 1.00 C15 C 0.35453 0.75654 0.48790 0.00000 Uiso 1.00 H16 H 0.36542 0.72418 0.61116 0.00000 Uiso 1.00 C17 C 0.52204 0.82862 0.52295 0.00000 Uiso 1.00 H18 H 0.24103 0.81737 0.42781 0.00000 Uiso 1.00 H19 H 0.53972 0.90219 0.61395 0.00000 Uiso 1.00 H20 H 0.63642 0.76833 0.57781 0.00000 Uiso 1.00 H21 H 0.51071 0.86732 0.40268 0.00000 Uiso 1.00 data_rank15 _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 5.2680 _cell_length_b 7.2894 _cell_length_c 18.7355 _cell_angle_alpha 90.0000 _cell_angle_beta 82.7330 _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 0.45238 0.17033 0.20542 0.00000 Uiso 1.00 C2 C 0.27971 0.23860 0.14992 0.00000 Uiso 1.00 C3 C 0.10693 0.39353 0.18497 0.00000 Uiso 1.00 C4 C 0.44397 0.31628 0.08219 0.00000 Uiso 1.00 O5 O 0.10249 0.09982 0.13199 0.00000 Uiso 1.00 H6 H 0.56077 0.28410 0.22400 0.00000 Uiso 1.00 H7 H 0.33558 0.11021 0.25166 0.00000 Uiso 1.00 H8 H 0.58677 0.06729 0.18141 0.00000 Uiso 1.00 H9 H 0.22045 0.51247 0.19643 0.00000 Uiso 1.00 H10 H -0.02945 0.43501 0.14888 0.00000 Uiso 1.00 H11 H 0.00082 0.34526 0.23518 0.00000 Uiso 1.00 H12 H 0.58421 0.21502 0.05989 0.00000 Uiso 1.00 H13 H 0.32175 0.35185 0.04143 0.00000 Uiso 1.00 H14 H 0.54638 0.43896 0.09580 0.00000 Uiso 1.00 C15 C 0.20799 -0.06872 0.10140 0.00000 Uiso 1.00 H16 H 0.30722 -0.14356 0.14003 0.00000 Uiso 1.00 C17 C -0.01269 -0.18755 0.08136 0.00000 Uiso 1.00 H18 H 0.34049 -0.04266 0.05295 0.00000 Uiso 1.00 H19 H 0.06302 -0.31360 0.05555 0.00000 Uiso 1.00 H20 H -0.14197 -0.22173 0.12964 0.00000 Uiso 1.00 H21 H -0.11867 -0.11295 0.04434 0.00000 Uiso 1.00 data_rank16 _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 9.5518 _cell_length_b 7.5091 _cell_length_c 9.9320 _cell_angle_alpha 90.0000 _cell_angle_beta 88.1666 _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 0.28095 0.19402 -0.04813 0.00000 Uiso 1.00 C2 C 0.18858 0.31415 -0.13585 0.00000 Uiso 1.00 C3 C 0.13948 0.20355 -0.25670 0.00000 Uiso 1.00 C4 C 0.05744 0.37901 -0.05414 0.00000 Uiso 1.00 O5 O 0.26546 0.46187 -0.19530 0.00000 Uiso 1.00 H6 H 0.22411 0.07390 -0.01773 0.00000 Uiso 1.00 H7 H 0.37552 0.15564 -0.10510 0.00000 Uiso 1.00 H8 H 0.31094 0.26476 0.04229 0.00000 Uiso 1.00 H9 H 0.07996 0.08750 -0.22209 0.00000 Uiso 1.00 H10 H 0.07315 0.28486 -0.31926 0.00000 Uiso 1.00 H11 H 0.22957 0.15874 -0.31777 0.00000 Uiso 1.00 H12 H 0.08788 0.44525 0.03804 0.00000 Uiso 1.00 H13 H -0.00131 0.47272 -0.11431 0.00000 Uiso 1.00 H14 H -0.01031 0.26711 -0.02672 0.00000 Uiso 1.00 C15 C 0.33146 0.58182 -0.10388 0.00000 Uiso 1.00 H16 H 0.41773 0.51560 -0.05479 0.00000 Uiso 1.00 C17 C 0.38990 0.74200 -0.18302 0.00000 Uiso 1.00 H18 H 0.25676 0.63097 -0.02733 0.00000 Uiso 1.00 H19 H 0.44519 0.82990 -0.11552 0.00000 Uiso 1.00 H20 H 0.46230 0.69725 -0.26304 0.00000 Uiso 1.00 H21 H 0.30410 0.81527 -0.22694 0.00000 Uiso 1.00 C22 C 0.77433 0.29027 0.52626 0.00000 Uiso 1.00 C23 C 0.69165 0.18896 0.63906 0.00000 Uiso 1.00 C24 C 0.66727 0.31700 0.75928 0.00000 Uiso 1.00 C25 C 0.54743 0.12889 0.58844 0.00000 Uiso 1.00 O26 O 0.76919 0.04133 0.69326 0.00000 Uiso 1.00 H27 H 0.71793 0.41001 0.49761 0.00000 Uiso 1.00 H28 H 0.87679 0.32873 0.56138 0.00000 Uiso 1.00 H29 H 0.78884 0.20630 0.43741 0.00000 Uiso 1.00 H30 H 0.61139 0.43588 0.72800 0.00000 Uiso 1.00 H31 H 0.60572 0.25106 0.83889 0.00000 Uiso 1.00 H32 H 0.76742 0.35673 0.79954 0.00000 Uiso 1.00 H33 H 0.56034 0.05081 0.49642 0.00000 Uiso 1.00 H34 H 0.49378 0.04777 0.66496 0.00000 Uiso 1.00 H35 H 0.48252 0.24426 0.56722 0.00000 Uiso 1.00 C36 C 0.81582 -0.09377 0.59941 0.00000 Uiso 1.00 H37 H 0.89248 -0.03885 0.52707 0.00000 Uiso 1.00 C38 C 0.88534 -0.24552 0.67605 0.00000 Uiso 1.00 H39 H 0.72813 -0.14887 0.54546 0.00000 Uiso 1.00 H40 H 0.92163 -0.34751 0.60515 0.00000 Uiso 1.00 H41 H 0.97454 -0.19510 0.73015 0.00000 Uiso 1.00 H42 H 0.80989 -0.30428 0.74755 0.00000 Uiso 1.00 data_rank17 _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 9.0119 _cell_length_b 10.1086 _cell_length_c 15.7254 _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 0.14530 0.21243 0.85359 0.00000 Uiso 1.00 C2 C 0.29643 0.28510 0.85301 0.00000 Uiso 1.00 C3 C 0.42638 0.18511 0.85869 0.00000 Uiso 1.00 C4 C 0.31011 0.36163 0.76830 0.00000 Uiso 1.00 O5 O 0.30355 0.38543 0.91836 0.00000 Uiso 1.00 H6 H 0.13327 0.15228 0.79654 0.00000 Uiso 1.00 H7 H 0.13680 0.14785 0.90880 0.00000 Uiso 1.00 H8 H 0.05534 0.28442 0.85585 0.00000 Uiso 1.00 H9 H 0.42615 0.11987 0.80350 0.00000 Uiso 1.00 H10 H 0.53165 0.23817 0.86069 0.00000 Uiso 1.00 H11 H 0.41659 0.12430 0.91566 0.00000 Uiso 1.00 H12 H 0.22001 0.43302 0.76280 0.00000 Uiso 1.00 H13 H 0.41542 0.41473 0.76615 0.00000 Uiso 1.00 H14 H 0.30465 0.29407 0.71431 0.00000 Uiso 1.00 C15 C 0.29582 0.34103 1.00515 0.00000 Uiso 1.00 H16 H 0.39138 0.27941 1.02050 0.00000 Uiso 1.00 C17 C 0.29575 0.46150 1.06446 0.00000 Uiso 1.00 H18 H 0.19446 0.28487 1.01639 0.00000 Uiso 1.00 H19 H 0.29322 0.42832 1.13038 0.00000 Uiso 1.00 H20 H 0.39553 0.52029 1.05419 0.00000 Uiso 1.00 H21 H 0.19826 0.52235 1.05202 0.00000 Uiso 1.00 data_rank18 _symmetry_space_group_name_H-M 'P212121' _symmetry_Int_Tables_number 19 _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 _cell_length_a 7.4940 _cell_length_b 9.5999 _cell_length_c 9.8975 _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 0.45103 0.02644 1.03693 0.00000 Uiso 1.00 C2 C 0.56348 -0.06066 1.13754 0.00000 Uiso 1.00 C3 C 0.44416 -0.09851 1.25939 0.00000 Uiso 1.00 C4 C 0.62808 -0.19730 1.07021 0.00000 Uiso 1.00 O5 O 0.71086 0.01672 1.19471 0.00000 Uiso 1.00 H6 H 0.33173 -0.03079 1.00695 0.00000 Uiso 1.00 H7 H 0.41059 0.12394 1.08407 0.00000 Uiso 1.00 H8 H 0.52838 0.04995 0.94652 0.00000 Uiso 1.00 H9 H 0.32748 -0.15726 1.22650 0.00000 Uiso 1.00 H10 H 0.51920 -0.16149 1.33109 0.00000 Uiso 1.00 H11 H 0.39971 -0.00403 1.31039 0.00000 Uiso 1.00 H12 H 0.70046 -0.17473 0.97728 0.00000 Uiso 1.00 H13 H 0.71633 -0.25330 1.13885 0.00000 Uiso 1.00 H14 H 0.51498 -0.26394 1.04547 0.00000 Uiso 1.00 C15 C 0.83664 0.07556 1.10089 0.00000 Uiso 1.00 H16 H 0.77416 0.15883 1.04277 0.00000 Uiso 1.00 C17 C 0.99484 0.13677 1.17906 0.00000 Uiso 1.00 H18 H 0.88763 -0.00344 1.03180 0.00000 Uiso 1.00 H19 H 1.08799 0.18489 1.10864 0.00000 Uiso 1.00 H20 H 0.94833 0.21531 1.25031 0.00000 Uiso 1.00 H21 H 1.06321 0.05412 1.23391 0.00000 Uiso 1.00 data_rank19 _symmetry_space_group_name_H-M 'PCA21' _symmetry_Int_Tables_number 29 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z+1/2 x+1/2,-y,z -x+1/2,y,z+1/2 _cell_length_a 14.0252 _cell_length_b 5.9666 _cell_length_c 8.6201 _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 0.37325 0.58524 0.27815 0.00000 Uiso 1.00 C2 C 0.36961 0.46484 0.43729 0.00000 Uiso 1.00 C3 C 0.45200 0.29298 0.45128 0.00000 Uiso 1.00 C4 C 0.38051 0.64120 0.56758 0.00000 Uiso 1.00 O5 O 0.27769 0.36370 0.46553 0.00000 Uiso 1.00 H6 H 0.43651 0.69087 0.27036 0.00000 Uiso 1.00 H7 H 0.37543 0.46332 0.18407 0.00000 Uiso 1.00 H8 H 0.31009 0.68945 0.26352 0.00000 Uiso 1.00 H9 H 0.52073 0.37846 0.44942 0.00000 Uiso 1.00 H10 H 0.44549 0.19989 0.55967 0.00000 Uiso 1.00 H11 H 0.45003 0.17464 0.35496 0.00000 Uiso 1.00 H12 H 0.32203 0.76140 0.56217 0.00000 Uiso 1.00 H13 H 0.37882 0.55957 0.68075 0.00000 Uiso 1.00 H14 H 0.44775 0.73143 0.55617 0.00000 Uiso 1.00 C15 C 0.24786 0.18947 0.36120 0.00000 Uiso 1.00 H16 H 0.29838 0.05098 0.36197 0.00000 Uiso 1.00 C17 C 0.15046 0.10119 0.41354 0.00000 Uiso 1.00 H18 H 0.24109 0.25352 0.24346 0.00000 Uiso 1.00 H19 H 0.12706 -0.03056 0.33481 0.00000 Uiso 1.00 H20 H 0.15553 0.03332 0.53069 0.00000 Uiso 1.00 H21 H 0.09860 0.23707 0.41198 0.00000 Uiso 1.00 data_rank20 _symmetry_space_group_name_H-M 'P21/M' _symmetry_Int_Tables_number 11 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z -x,-y,-z x,-y+1/2,z _cell_length_a 5.1519 _cell_length_b 7.9480 _cell_length_c 8.7857 _cell_angle_alpha 90.0000 _cell_angle_beta 91.6201 _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 0.51430 0.91031 0.21117 0.00000 Uiso 1.00 H6 H 0.63178 0.91765 0.11020 0.00000 Uiso 1.00 H7 H 0.39213 1.02218 0.21603 0.00000 Uiso 1.00 H8 H 0.64454 0.90814 0.31098 0.00000 Uiso 1.00 H10 H 0.06280 0.63869 0.04540 0.00000 Uiso 1.00 H16 H 0.36166 0.86170 0.50186 0.00000 Uiso 1.00 H20 H -0.10529 0.86177 0.56214 0.00000 Uiso 1.00 C2 C 0.34327 0.75000 0.20531 0.00000 Uiso 1.00 C3 C 0.18588 0.75000 0.05297 0.00000 Uiso 1.00 O5 O 0.15082 0.75000 0.32189 0.00000 Uiso 1.00 H9 H 0.31565 0.75000 -0.04300 0.00000 Uiso 1.00 C15 C 0.24503 0.75000 0.47762 0.00000 Uiso 1.00 C17 C 0.01280 0.75000 0.58307 0.00000 Uiso 1.00 H19 H 0.08179 0.75000 0.70144 0.00000 Uiso 1.00 data_rank21 _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 5.2019 _cell_length_b 15.5747 _cell_length_c 9.0339 _cell_angle_alpha 90.0000 _cell_angle_beta 101.5343 _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 -0.14518 0.14725 0.11078 0.00000 Uiso 1.00 C2 C 0.05679 0.14924 0.26210 0.00000 Uiso 1.00 C3 C 0.20546 0.23568 0.27367 0.00000 Uiso 1.00 C4 C -0.08410 0.14277 0.39724 0.00000 Uiso 1.00 O5 O 0.25799 0.08453 0.26889 0.00000 Uiso 1.00 H6 H -0.27566 0.20257 0.10261 0.00000 Uiso 1.00 H7 H -0.04303 0.14874 0.01656 0.00000 Uiso 1.00 H8 H -0.26432 0.08921 0.10255 0.00000 Uiso 1.00 H9 H 0.06926 0.28944 0.26658 0.00000 Uiso 1.00 H10 H 0.34497 0.23954 0.38099 0.00000 Uiso 1.00 H11 H 0.31282 0.24105 0.18205 0.00000 Uiso 1.00 H12 H -0.20488 0.08519 0.38836 0.00000 Uiso 1.00 H13 H 0.06014 0.14035 0.50275 0.00000 Uiso 1.00 H14 H -0.21051 0.19829 0.39946 0.00000 Uiso 1.00 C15 C 0.17380 -0.00361 0.25672 0.00000 Uiso 1.00 H16 H 0.05248 -0.01615 0.14571 0.00000 Uiso 1.00 C17 C 0.41601 -0.06193 0.27824 0.00000 Uiso 1.00 H18 H 0.06296 -0.01939 0.34343 0.00000 Uiso 1.00 H19 H 0.35465 -0.12895 0.26942 0.00000 Uiso 1.00 H20 H 0.52922 -0.04818 0.19166 0.00000 Uiso 1.00 H21 H 0.53834 -0.05103 0.38948 0.00000 Uiso 1.00 data_rank22 _symmetry_space_group_name_H-M 'PNA21' _symmetry_Int_Tables_number 33 _symmetry_cell_setting orthorhombic 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 _cell_length_a 11.3552 _cell_length_b 7.7651 _cell_length_c 8.1010 _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 0.37371 0.69578 0.43261 0.00000 Uiso 1.00 C2 C 0.29669 0.86030 0.44157 0.00000 Uiso 1.00 C3 C 0.20316 0.85180 0.30328 0.00000 Uiso 1.00 C4 C 0.23278 0.87043 0.61024 0.00000 Uiso 1.00 O5 O 0.36109 1.01636 0.40640 0.00000 Uiso 1.00 H6 H 0.31850 0.58119 0.44163 0.00000 Uiso 1.00 H7 H 0.42155 0.69215 0.31607 0.00000 Uiso 1.00 H8 H 0.43710 0.69325 0.53357 0.00000 Uiso 1.00 H9 H 0.14851 0.73752 0.31751 0.00000 Uiso 1.00 H10 H 0.14693 0.96557 0.30744 0.00000 Uiso 1.00 H11 H 0.24594 0.84719 0.18286 0.00000 Uiso 1.00 H12 H 0.29613 0.87572 0.71099 0.00000 Uiso 1.00 H13 H 0.17805 0.98550 0.61514 0.00000 Uiso 1.00 H14 H 0.17692 0.75765 0.62807 0.00000 Uiso 1.00 C15 C 0.46590 1.04945 0.50065 0.00000 Uiso 1.00 H16 H 0.53388 0.95506 0.47180 0.00000 Uiso 1.00 C17 C 0.51143 1.22850 0.45317 0.00000 Uiso 1.00 H18 H 0.44838 1.04694 0.63288 0.00000 Uiso 1.00 H19 H 0.59711 1.25043 0.50972 0.00000 Uiso 1.00 H20 H 0.52012 1.23777 0.31958 0.00000 Uiso 1.00 H21 H 0.44992 1.32653 0.49568 0.00000 Uiso 1.00 data_rank23 _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 5.9462 _cell_length_b 14.0395 _cell_length_c 8.6425 _cell_angle_alpha 90.0000 _cell_angle_beta 90.2108 _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 -0.08987 0.12589 0.08722 0.00000 Uiso 1.00 C2 C 0.02619 0.12941 0.24799 0.00000 Uiso 1.00 C3 C -0.15518 0.12008 0.37481 0.00000 Uiso 1.00 C4 C 0.19546 0.04621 0.26604 0.00000 Uiso 1.00 O5 O 0.13092 0.22032 0.27849 0.00000 Uiso 1.00 H6 H -0.19538 0.06260 0.07732 0.00000 Uiso 1.00 H7 H -0.19419 0.18895 0.07117 0.00000 Uiso 1.00 H8 H 0.03532 0.12394 -0.00450 0.00000 Uiso 1.00 H9 H -0.24823 0.05364 0.36203 0.00000 Uiso 1.00 H10 H -0.07667 0.12134 0.48903 0.00000 Uiso 1.00 H11 H -0.27304 0.17937 0.36720 0.00000 Uiso 1.00 H12 H 0.31887 0.04745 0.17308 0.00000 Uiso 1.00 H13 H 0.28378 0.05222 0.37647 0.00000 Uiso 1.00 H14 H 0.10771 -0.02197 0.26207 0.00000 Uiso 1.00 C15 C 0.30106 0.25169 0.17248 0.00000 Uiso 1.00 H16 H 0.22807 0.26565 0.05902 0.00000 Uiso 1.00 C17 C 0.40466 0.34425 0.23398 0.00000 Uiso 1.00 H18 H 0.43383 0.19877 0.16116 0.00000 Uiso 1.00 H19 H 0.52972 0.37023 0.15243 0.00000 Uiso 1.00 H20 H 0.27380 0.39782 0.24779 0.00000 Uiso 1.00 H21 H 0.48520 0.33145 0.34554 0.00000 Uiso 1.00 data_rank24 _symmetry_space_group_name_H-M 'PNA21' _symmetry_Int_Tables_number 33 _symmetry_cell_setting orthorhombic 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 _cell_length_a 15.0687 _cell_length_b 8.1922 _cell_length_c 5.7410 _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 0.37797 0.62915 0.44141 0.00000 Uiso 1.00 C2 C 0.32215 0.48122 0.35894 0.00000 Uiso 1.00 C3 C 0.22585 0.50174 0.44679 0.00000 Uiso 1.00 C4 C 0.32011 0.47414 0.08940 0.00000 Uiso 1.00 O5 O 0.35198 0.33062 0.46391 0.00000 Uiso 1.00 H6 H 0.34996 0.74244 0.37401 0.00000 Uiso 1.00 H7 H 0.37876 0.63471 0.63105 0.00000 Uiso 1.00 H8 H 0.44602 0.61886 0.37917 0.00000 Uiso 1.00 H9 H 0.19629 0.61205 0.37451 0.00000 Uiso 1.00 H10 H 0.18604 0.39688 0.39399 0.00000 Uiso 1.00 H11 H 0.22462 0.51000 0.63624 0.00000 Uiso 1.00 H12 H 0.38697 0.46225 0.01927 0.00000 Uiso 1.00 H13 H 0.28093 0.36996 0.03233 0.00000 Uiso 1.00 H14 H 0.29046 0.58526 0.01934 0.00000 Uiso 1.00 C15 C 0.43803 0.27108 0.39742 0.00000 Uiso 1.00 H16 H 0.48905 0.36302 0.42703 0.00000 Uiso 1.00 C17 C 0.45967 0.12151 0.54712 0.00000 Uiso 1.00 H18 H 0.43856 0.23485 0.21453 0.00000 Uiso 1.00 H19 H 0.52619 0.07794 0.50670 0.00000 Uiso 1.00 H20 H 0.45669 0.15470 0.73075 0.00000 Uiso 1.00 H21 H 0.41186 0.02462 0.51246 0.00000 Uiso 1.00 data_rank25 _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 5.1580 _cell_length_b 11.7462 _cell_length_c 11.8555 _cell_angle_alpha 87.7283 _cell_angle_beta 91.9544 _cell_angle_gamma 86.7361 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 -1.03690 -0.69013 1.07110 0.00000 Uiso 1.00 C2 C -0.85590 -0.77095 1.00482 0.00000 Uiso 1.00 C3 C -0.69532 -0.85094 1.09097 0.00000 Uiso 1.00 C4 C -1.01682 -0.84545 0.92699 0.00000 Uiso 1.00 O5 O -0.66634 -0.70897 0.94414 0.00000 Uiso 1.00 H6 H -1.15239 -0.73924 1.12852 0.00000 Uiso 1.00 H7 H -0.92092 -0.63352 1.11995 0.00000 Uiso 1.00 H8 H -1.16914 -0.63849 1.01362 0.00000 Uiso 1.00 H9 H -0.82280 -0.90160 1.14163 0.00000 Uiso 1.00 H10 H -0.56436 -0.90864 1.04694 0.00000 Uiso 1.00 H11 H -0.57976 -0.80099 1.14722 0.00000 Uiso 1.00 H12 H -1.14289 -0.79198 0.86848 0.00000 Uiso 1.00 H13 H -0.88725 -0.89982 0.87870 0.00000 Uiso 1.00 H14 H -1.13813 -0.89934 0.97722 0.00000 Uiso 1.00 C15 C -0.76431 -0.62940 0.85526 0.00000 Uiso 1.00 H16 H -0.90728 -0.56761 0.88655 0.00000 Uiso 1.00 C17 C -0.53953 -0.56412 0.80852 0.00000 Uiso 1.00 H18 H -0.85311 -0.67437 0.78663 0.00000 Uiso 1.00 H19 H -0.61293 -0.50469 0.74035 0.00000 Uiso 1.00 H20 H -0.45099 -0.51639 0.87529 0.00000 Uiso 1.00 H21 H -0.39381 -0.62381 0.77588 0.00000 Uiso 1.00 C22 C -2.08856 1.19559 0.38960 0.00000 Uiso 1.00 C23 C -1.91900 1.27394 0.45936 0.00000 Uiso 1.00 C24 C -1.78325 1.35389 0.37651 0.00000 Uiso 1.00 C25 C -2.08956 1.34822 0.53631 0.00000 Uiso 1.00 O26 O -1.70927 1.21108 0.52266 0.00000 Uiso 1.00 H27 H -2.21845 1.24655 0.33049 0.00000 Uiso 1.00 H28 H -1.96509 1.13770 0.34220 0.00000 Uiso 1.00 H29 H -2.20651 1.14550 0.44508 0.00000 Uiso 1.00 H30 H -1.92612 1.40733 0.32550 0.00000 Uiso 1.00 H31 H -1.65876 1.40883 0.42328 0.00000 Uiso 1.00 H32 H -1.66363 1.30376 0.32042 0.00000 Uiso 1.00 H33 H -2.20462 1.29491 0.59010 0.00000 Uiso 1.00 H34 H -1.96632 1.39784 0.58966 0.00000 Uiso 1.00 H35 H -2.22190 1.40656 0.48525 0.00000 Uiso 1.00 C36 C -1.78005 1.12655 0.60530 0.00000 Uiso 1.00 H37 H -1.88193 1.05953 0.56483 0.00000 Uiso 1.00 C38 C -1.53277 1.07276 0.66586 0.00000 Uiso 1.00 H39 H -1.90370 1.16471 0.66804 0.00000 Uiso 1.00 H40 H -1.58453 1.00812 0.72829 0.00000 Uiso 1.00 H41 H -1.40678 1.03286 0.60493 0.00000 Uiso 1.00 H42 H -1.42962 1.13828 0.70836 0.00000 Uiso 1.00 data_rank26 _symmetry_space_group_name_H-M 'PNA21' _symmetry_Int_Tables_number 33 _symmetry_cell_setting orthorhombic 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 _cell_length_a 8.5392 _cell_length_b 9.6308 _cell_length_c 8.7737 _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 0.44415 -0.00529 0.46021 0.00000 Uiso 1.00 C2 C 0.31476 0.10749 0.45783 0.00000 Uiso 1.00 C3 C 0.31645 0.19281 0.60765 0.00000 Uiso 1.00 C4 C 0.34751 0.20668 0.32341 0.00000 Uiso 1.00 O5 O 0.16198 0.05040 0.42474 0.00000 Uiso 1.00 H6 H 0.55981 0.04260 0.46435 0.00000 Uiso 1.00 H7 H 0.43087 -0.07151 0.56006 0.00000 Uiso 1.00 H8 H 0.43607 -0.06941 0.35802 0.00000 Uiso 1.00 H9 H 0.42652 0.24934 0.61867 0.00000 Uiso 1.00 H10 H 0.22028 0.26729 0.60801 0.00000 Uiso 1.00 H11 H 0.30409 0.12450 0.70591 0.00000 Uiso 1.00 H12 H 0.34547 0.14897 0.21655 0.00000 Uiso 1.00 H13 H 0.25797 0.28733 0.31863 0.00000 Uiso 1.00 H14 H 0.46182 0.25570 0.33593 0.00000 Uiso 1.00 C15 C 0.10122 -0.05092 0.52937 0.00000 Uiso 1.00 H16 H 0.09123 -0.00787 0.64387 0.00000 Uiso 1.00 C17 C -0.06206 -0.09583 0.47652 0.00000 Uiso 1.00 H18 H 0.17623 -0.14246 0.53194 0.00000 Uiso 1.00 H19 H -0.11030 -0.17023 0.55731 0.00000 Uiso 1.00 H20 H -0.13923 -0.00592 0.47020 0.00000 Uiso 1.00 H21 H -0.05405 -0.14442 0.36465 0.00000 Uiso 1.00 data_rank27 _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 5.9758 _cell_length_b 8.0994 _cell_length_c 7.6772 _cell_angle_alpha 90.0000 _cell_angle_beta 106.7813 _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 0.53852 0.67367 0.73060 0.00000 Uiso 1.00 C2 C 0.41168 0.50570 0.72243 0.00000 Uiso 1.00 C3 C 0.59707 0.36707 0.76891 0.00000 Uiso 1.00 C4 C 0.26917 0.50002 0.86202 0.00000 Uiso 1.00 O5 O 0.27322 0.46797 0.53933 0.00000 Uiso 1.00 H6 H 0.66616 0.69044 0.86327 0.00000 Uiso 1.00 H7 H 0.62898 0.67818 0.62605 0.00000 Uiso 1.00 H8 H 0.41419 0.77537 0.70774 0.00000 Uiso 1.00 H9 H 0.71227 0.38136 0.90683 0.00000 Uiso 1.00 H10 H 0.51193 0.24686 0.75729 0.00000 Uiso 1.00 H11 H 0.70200 0.37067 0.67419 0.00000 Uiso 1.00 H12 H 0.14453 0.60166 0.83900 0.00000 Uiso 1.00 H13 H 0.17323 0.38408 0.84919 0.00000 Uiso 1.00 H14 H 0.38553 0.50991 1.00019 0.00000 Uiso 1.00 C15 C 0.06512 0.56349 0.46407 0.00000 Uiso 1.00 H16 H 0.10031 0.69564 0.47708 0.00000 Uiso 1.00 C17 C -0.02914 0.52010 0.26181 0.00000 Uiso 1.00 H18 H -0.06733 0.53266 0.53099 0.00000 Uiso 1.00 H19 H -0.19586 0.58175 0.20324 0.00000 Uiso 1.00 H20 H 0.09463 0.55992 0.19036 0.00000 Uiso 1.00 H21 H -0.05383 0.38713 0.24598 0.00000 Uiso 1.00 data_rank28 _symmetry_space_group_name_H-M 'P21/M' _symmetry_Int_Tables_number 11 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z -x,-y,-z x,-y+1/2,z _cell_length_a 5.1590 _cell_length_b 7.7612 _cell_length_c 9.2291 _cell_angle_alpha 90.0000 _cell_angle_beta 103.1662 _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 0.41527 0.58579 0.71490 0.00000 Uiso 1.00 H6 H 0.48859 0.57588 0.61346 0.00000 Uiso 1.00 H7 H 0.58607 0.59004 0.80930 0.00000 Uiso 1.00 H8 H 0.29734 0.47151 0.72456 0.00000 Uiso 1.00 H12 H -0.09757 0.63597 0.55865 0.00000 Uiso 1.00 H16 H 0.37559 0.86431 1.00044 0.00000 Uiso 1.00 H20 H -0.06499 0.86438 1.06540 0.00000 Uiso 1.00 C2 C 0.24303 0.75000 0.71095 0.00000 Uiso 1.00 C4 C 0.02747 0.75000 0.56410 0.00000 Uiso 1.00 O5 O 0.09666 0.75000 0.82717 0.00000 Uiso 1.00 H14 H 0.11836 0.75000 0.46830 0.00000 Uiso 1.00 C15 C 0.25029 0.75000 0.97826 0.00000 Uiso 1.00 C17 C 0.06055 0.75000 1.08435 0.00000 Uiso 1.00 H19 H 0.17526 0.75000 1.19922 0.00000 Uiso 1.00 data_rank29 _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 5.2388 _cell_length_b 7.7219 _cell_length_c 9.0372 _cell_angle_alpha 86.6414 _cell_angle_beta 80.5183 _cell_angle_gamma 80.3232 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 0.52527 0.27340 0.09941 0.00000 Uiso 1.00 C2 C 0.63937 0.28840 0.24489 0.00000 Uiso 1.00 C3 C 0.73706 0.46699 0.23949 0.00000 Uiso 1.00 C4 C 0.42595 0.28164 0.38482 0.00000 Uiso 1.00 O5 O 0.86931 0.15922 0.25757 0.00000 Uiso 1.00 H6 H 0.36676 0.38224 0.08859 0.00000 Uiso 1.00 H7 H 0.67852 0.27688 0.00236 0.00000 Uiso 1.00 H8 H 0.44753 0.15088 0.10083 0.00000 Uiso 1.00 H9 H 0.57657 0.57541 0.23171 0.00000 Uiso 1.00 H10 H 0.81919 0.48009 0.34077 0.00000 Uiso 1.00 H11 H 0.88923 0.47539 0.14244 0.00000 Uiso 1.00 H12 H 0.34085 0.16190 0.38804 0.00000 Uiso 1.00 H13 H 0.51167 0.28463 0.48645 0.00000 Uiso 1.00 H14 H 0.26946 0.39394 0.38274 0.00000 Uiso 1.00 C15 C 0.84506 -0.02257 0.24915 0.00000 Uiso 1.00 H16 H 0.83066 -0.05269 0.13456 0.00000 Uiso 1.00 C17 C 1.08998 -0.13660 0.29539 0.00000 Uiso 1.00 H18 H 0.67383 -0.05487 0.32482 0.00000 Uiso 1.00 H19 H 1.07963 -0.27500 0.28536 0.00000 Uiso 1.00 H20 H 1.26469 -0.10461 0.22301 0.00000 Uiso 1.00 H21 H 1.10246 -0.11269 0.41140 0.00000 Uiso 1.00 data_rank30 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