data_3D\Atomistic\P21-C\-\1 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 16.1999 _cell_length_b 5.2016 _cell_length_c 15.8925 _cell_angle_alpha 90.0000 _cell_angle_beta 45.4578 _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 0.97733 1.02030 0.39981 0.00000 Uiso 1.00 C2 C 0.90310 0.82150 0.47699 0.00000 Uiso 1.00 C3 C 0.78952 0.81821 0.52890 0.00000 Uiso 1.00 C4 C 0.74613 1.01156 0.50800 0.00000 Uiso 1.00 C5 C 0.82226 1.20575 0.42899 0.00000 Uiso 1.00 C6 C 0.93668 1.21153 0.37473 0.00000 Uiso 1.00 N7 N 0.63072 1.00110 0.56375 0.00000 Uiso 1.00 C8 C 0.55834 1.20231 0.59500 0.00000 Uiso 1.00 C9 C 0.44223 1.11085 0.64784 0.00000 Uiso 1.00 C10 C 0.39061 0.88474 0.71451 0.00000 Uiso 1.00 C11 C 0.28144 0.81070 0.76451 0.00000 Uiso 1.00 C12 C 0.22229 0.96027 0.74788 0.00000 Uiso 1.00 C13 C 0.27277 1.18611 0.68182 0.00000 Uiso 1.00 C14 C 0.38139 1.26023 0.63287 0.00000 Uiso 1.00 O15 O 0.58833 1.42623 0.57997 0.00000 Uiso 1.00 H16 H 1.06684 1.02559 0.35910 0.00000 Uiso 1.00 H17 H 0.93368 0.66810 0.49725 0.00000 Uiso 1.00 H18 H 0.73362 0.65876 0.58879 0.00000 Uiso 1.00 H19 H 0.79387 1.35954 0.40680 0.00000 Uiso 1.00 H20 H 0.99441 1.36707 0.31261 0.00000 Uiso 1.00 H21 H 0.60012 0.82029 0.57859 0.00000 Uiso 1.00 H22 H 0.43211 0.76218 0.73234 0.00000 Uiso 1.00 H23 H 0.24151 0.63411 0.81744 0.00000 Uiso 1.00 H24 H 0.13663 0.90109 0.78636 0.00000 Uiso 1.00 H25 H 0.22719 1.30429 0.66766 0.00000 Uiso 1.00 H26 H 0.41760 1.44028 0.58236 0.00000 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 C2 1.397 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.100 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.400 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.098 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.395 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\PCA21\-\1 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.1869 _cell_length_b 5.1207 _cell_length_c 7.7640 _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 0.48007 0.23627 0.96051 0.00000 Uiso 1.00 C2 C 0.51103 0.43624 0.88550 0.00000 Uiso 1.00 C3 C 0.56829 0.43765 0.90325 0.00000 Uiso 1.00 C4 C 0.59609 0.24300 0.99440 0.00000 Uiso 1.00 C5 C 0.56438 0.04706 1.07053 0.00000 Uiso 1.00 C6 C 0.50708 0.04159 1.05401 0.00000 Uiso 1.00 N7 N 0.65370 0.25227 1.00718 0.00000 Uiso 1.00 C8 C 0.69049 0.04720 1.01562 0.00000 Uiso 1.00 C9 C 0.74948 0.13821 1.01037 0.00000 Uiso 1.00 C10 C 0.76600 0.36009 0.91820 0.00000 Uiso 1.00 C11 C 0.82131 0.43440 0.91312 0.00000 Uiso 1.00 C12 C 0.86102 0.28768 1.00091 0.00000 Uiso 1.00 C13 C 0.84505 0.06577 1.09280 0.00000 Uiso 1.00 C14 C 0.78981 -0.00839 1.09616 0.00000 Uiso 1.00 O15 O 0.67544 -0.17964 1.02428 0.00000 Uiso 1.00 H16 H 0.43494 0.23121 0.94535 0.00000 Uiso 1.00 H17 H 0.49029 0.59083 0.81155 0.00000 Uiso 1.00 H18 H 0.59136 0.59719 0.84170 0.00000 Uiso 1.00 H19 H 0.58390 -0.10899 1.14602 0.00000 Uiso 1.00 H20 H 0.48310 -0.11578 1.11449 0.00000 Uiso 1.00 H21 H 0.66930 0.43528 1.00386 0.00000 Uiso 1.00 H22 H 0.73644 0.47791 0.84418 0.00000 Uiso 1.00 H23 H 0.83382 0.60819 0.83945 0.00000 Uiso 1.00 H24 H 0.90473 0.34491 0.99713 0.00000 Uiso 1.00 H25 H 0.87605 -0.04946 1.16317 0.00000 Uiso 1.00 H26 H 0.77855 -0.18458 1.16881 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.010 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.391 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\2 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.4670 _cell_length_b 7.7394 _cell_length_c 24.6865 _cell_angle_alpha 90.0000 _cell_angle_beta 168.2242 _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 1.09278 0.69026 0.46209 0.00000 Uiso 1.00 C2 C 0.87483 0.78938 0.26772 0.00000 Uiso 1.00 C3 C 0.83033 0.81473 0.27965 0.00000 Uiso 1.00 C4 C 0.99956 0.74441 0.48300 0.00000 Uiso 1.00 C5 C 1.21620 0.64624 0.67528 0.00000 Uiso 1.00 C6 C 1.26387 0.61839 0.66670 0.00000 Uiso 1.00 N7 N 0.94200 0.76879 0.48206 0.00000 Uiso 1.00 C8 C 1.11437 0.76760 0.69281 0.00000 Uiso 1.00 C9 C 0.96700 0.78048 0.60273 0.00000 Uiso 1.00 C10 C 0.73533 0.88068 0.38395 0.00000 Uiso 1.00 C11 C 0.60429 0.88974 0.30645 0.00000 Uiso 1.00 C12 C 0.70323 0.79882 0.44704 0.00000 Uiso 1.00 C13 C 0.93542 0.69958 0.66690 0.00000 Uiso 1.00 C14 C 1.06612 0.69169 0.74406 0.00000 Uiso 1.00 O15 O 1.35628 0.75577 0.92219 0.00000 Uiso 1.00 H16 H 1.12849 0.66697 0.45348 0.00000 Uiso 1.00 H17 H 0.73778 0.84697 0.10499 0.00000 Uiso 1.00 H18 H 0.65554 0.89196 0.12222 0.00000 Uiso 1.00 H19 H 1.35241 0.58398 0.83632 0.00000 Uiso 1.00 H20 H 1.43434 0.53797 0.81963 0.00000 Uiso 1.00 H21 H 0.74379 0.77838 0.29746 0.00000 Uiso 1.00 H22 H 0.65311 0.95671 0.27042 0.00000 Uiso 1.00 H23 H 0.42133 0.96743 0.13299 0.00000 Uiso 1.00 H24 H 0.59932 0.80613 0.38539 0.00000 Uiso 1.00 H25 H 1.01474 0.62709 0.77863 0.00000 Uiso 1.00 H26 H 1.24858 0.61287 0.91813 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.100 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.391 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.100 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P-1\-\1 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.2174 _cell_length_b 12.4430 _cell_length_c 7.9500 _cell_angle_alpha 71.0974 _cell_angle_beta 88.6328 _cell_angle_gamma 76.8124 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 0.07939 0.89210 -0.10427 0.00000 Uiso 1.00 C2 C 0.31603 0.81677 -0.11838 0.00000 Uiso 1.00 C3 C 0.36730 0.69915 -0.01577 0.00000 Uiso 1.00 C4 C 0.18713 0.65320 0.10204 0.00000 Uiso 1.00 C5 C -0.04856 0.72974 0.11358 0.00000 Uiso 1.00 C6 C -0.10379 0.84778 0.01277 0.00000 Uiso 1.00 N7 N 0.25077 0.53528 0.20643 0.00000 Uiso 1.00 C8 C 0.08273 0.46304 0.27715 0.00000 Uiso 1.00 C9 C 0.22871 0.34375 0.39140 0.00000 Uiso 1.00 C10 C 0.45977 0.32491 0.49347 0.00000 Uiso 1.00 C11 C 0.58349 0.21286 0.60129 0.00000 Uiso 1.00 C12 C 0.47876 0.11777 0.60867 0.00000 Uiso 1.00 C13 C 0.24854 0.13556 0.50735 0.00000 Uiso 1.00 C14 C 0.12565 0.24770 0.40024 0.00000 Uiso 1.00 O15 O -0.15510 0.49448 0.24527 0.00000 Uiso 1.00 H16 H 0.03794 0.98519 -0.18380 0.00000 Uiso 1.00 H17 H 0.46222 0.84957 -0.21037 0.00000 Uiso 1.00 H18 H 0.55666 0.64292 -0.02962 0.00000 Uiso 1.00 H19 H -0.19621 0.69901 0.20571 0.00000 Uiso 1.00 H20 H -0.29084 0.90563 0.02664 0.00000 Uiso 1.00 H21 H 0.44706 0.50072 0.22792 0.00000 Uiso 1.00 H22 H 0.54721 0.39683 0.49594 0.00000 Uiso 1.00 H23 H 0.76303 0.19936 0.68227 0.00000 Uiso 1.00 H24 H 0.57614 0.02968 0.69485 0.00000 Uiso 1.00 H25 H 0.16369 0.06153 0.51230 0.00000 Uiso 1.00 H26 H -0.05559 0.25957 0.32217 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.096 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\PC\-\1 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PC' _symmetry_Int_Tables_number 7 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 _cell_length_a 14.1172 _cell_length_b 5.1911 _cell_length_c 8.0936 _cell_angle_alpha 90.0000 _cell_angle_beta 126.3863 _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 0.60965 0.74578 0.76770 0.00000 Uiso 1.00 C2 C 0.65107 0.94731 0.71216 0.00000 Uiso 1.00 C3 C 0.76859 0.95172 0.78535 0.00000 Uiso 1.00 C4 C 0.84713 0.75830 0.91273 0.00000 Uiso 1.00 C5 C 0.80442 0.56077 0.96874 0.00000 Uiso 1.00 C6 C 0.68737 0.55271 0.89798 0.00000 Uiso 1.00 N7 N 0.96400 0.77070 0.98021 0.00000 Uiso 1.00 C8 C 1.03919 0.56878 1.02507 0.00000 Uiso 1.00 C9 C 1.15739 0.65970 1.08861 0.00000 Uiso 1.00 C10 C 1.17304 0.88617 1.01338 0.00000 Uiso 1.00 C11 C 1.28476 0.95947 1.07632 0.00000 Uiso 1.00 C12 C 1.38255 0.80679 1.21457 0.00000 Uiso 1.00 C13 C 1.36777 0.57965 1.28915 0.00000 Uiso 1.00 C14 C 1.25608 0.50804 1.22586 0.00000 Uiso 1.00 O15 O 1.01063 0.34444 1.01532 0.00000 Uiso 1.00 H16 H 0.51703 0.73892 0.71024 0.00000 Uiso 1.00 H17 H 0.59157 1.10238 0.61107 0.00000 Uiso 1.00 H18 H 0.79830 1.11252 0.73827 0.00000 Uiso 1.00 H19 H 0.86230 0.40554 1.07183 0.00000 Uiso 1.00 H20 H 0.65689 0.39462 0.94589 0.00000 Uiso 1.00 H21 H 0.99284 0.95223 0.98983 0.00000 Uiso 1.00 H22 H 1.09876 1.00953 0.90047 0.00000 Uiso 1.00 H23 H 1.29580 1.13634 1.01470 0.00000 Uiso 1.00 H24 H 1.47062 0.86262 1.26314 0.00000 Uiso 1.00 H25 H 1.44390 0.45722 1.39707 0.00000 Uiso 1.00 H26 H 1.24676 0.32801 1.28600 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.220 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.398 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.097 . S data_3D\Atomistic\PCA21\-\2 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.4616 _cell_length_b 5.0704 _cell_length_c 7.7305 _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 0.87897 0.32450 0.97755 0.00000 Uiso 1.00 C2 C 0.85004 0.12230 0.89617 0.00000 Uiso 1.00 C3 C 0.79334 0.11449 0.90770 0.00000 Uiso 1.00 C4 C 0.76401 0.30642 0.99740 0.00000 Uiso 1.00 C5 C 0.79358 0.50512 1.07983 0.00000 Uiso 1.00 C6 C 0.85040 0.51603 1.07078 0.00000 Uiso 1.00 N7 N 0.70704 0.28955 1.00352 0.00000 Uiso 1.00 C8 C 0.66909 0.48945 1.01235 0.00000 Uiso 1.00 C9 C 0.61167 0.38447 1.00695 0.00000 Uiso 1.00 C10 C 0.59751 0.16167 0.90956 0.00000 Uiso 1.00 C11 C 0.54397 0.06945 0.90745 0.00000 Uiso 1.00 C12 C 0.50345 0.19975 1.00179 0.00000 Uiso 1.00 C13 C 0.51699 0.42378 1.09785 0.00000 Uiso 1.00 C14 C 0.57057 0.51504 1.09937 0.00000 Uiso 1.00 O15 O 0.68204 0.72099 1.02251 0.00000 Uiso 1.00 H16 H 0.92368 0.33217 0.96726 0.00000 Uiso 1.00 H17 H 0.87164 -0.02969 0.82169 0.00000 Uiso 1.00 H18 H 0.77197 -0.04719 0.84141 0.00000 Uiso 1.00 H19 H 0.77264 0.65778 1.15566 0.00000 Uiso 1.00 H20 H 0.87250 0.67545 1.13696 0.00000 Uiso 1.00 H21 H 0.69302 0.10217 0.99918 0.00000 Uiso 1.00 H22 H 0.62779 0.05568 0.83073 0.00000 Uiso 1.00 H23 H 0.53357 -0.10761 0.83262 0.00000 Uiso 1.00 H24 H 0.46117 0.12655 1.00003 0.00000 Uiso 1.00 H25 H 0.48547 0.52733 1.17308 0.00000 Uiso 1.00 H26 H 0.57982 0.69173 1.17608 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.097 . S C2 C3 1.390 . S C2 H17 1.097 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.397 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.376 . S N7 H21 1.011 . S C8 C9 1.503 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\3 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 33.1726 _cell_length_b 5.2241 _cell_length_c 27.9410 _cell_angle_alpha 90.0000 _cell_angle_beta 168.6459 _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 0.03451 0.70963 0.34360 0.00000 Uiso 1.00 C2 C 0.15783 0.51545 0.50580 0.00000 Uiso 1.00 C3 C 0.22281 0.52714 0.62880 0.00000 Uiso 1.00 C4 C 0.16756 0.72896 0.59451 0.00000 Uiso 1.00 C5 C 0.04356 0.92043 0.43094 0.00000 Uiso 1.00 C6 C -0.02296 0.91312 0.30620 0.00000 Uiso 1.00 N7 N 0.23315 0.72893 0.71848 0.00000 Uiso 1.00 C8 C 0.26799 0.93521 0.78871 0.00000 Uiso 1.00 C9 C 0.34138 0.85342 0.92266 0.00000 Uiso 1.00 C10 C 0.27384 0.62934 0.86654 0.00000 Uiso 1.00 C11 C 0.34402 0.56568 0.99375 0.00000 Uiso 1.00 C12 C 0.48415 0.72364 1.18042 0.00000 Uiso 1.00 C13 C 0.55191 0.94793 1.23721 0.00000 Uiso 1.00 C14 C 0.47987 1.01138 1.10810 0.00000 Uiso 1.00 O15 O 0.24663 1.15603 0.75065 0.00000 Uiso 1.00 H16 H -0.01614 0.70237 0.24721 0.00000 Uiso 1.00 H17 H 0.20594 0.35446 0.53916 0.00000 Uiso 1.00 H18 H 0.31973 0.37052 0.75490 0.00000 Uiso 1.00 H19 H -0.00752 1.08206 0.39351 0.00000 Uiso 1.00 H20 H -0.12091 1.06742 0.17835 0.00000 Uiso 1.00 H21 H 0.26468 0.55194 0.76785 0.00000 Uiso 1.00 H22 H 0.16122 0.50089 0.71880 0.00000 Uiso 1.00 H23 H 0.28836 0.39071 0.94646 0.00000 Uiso 1.00 H24 H 0.54025 0.67265 1.28152 0.00000 Uiso 1.00 H25 H 0.66139 1.07453 1.38288 0.00000 Uiso 1.00 H26 H 0.53445 1.18911 1.15502 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\4 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.9613 _cell_length_b 5.2161 _cell_length_c 32.8773 _cell_angle_alpha 90.0000 _cell_angle_beta 135.6463 _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 1.17926 1.02723 0.44437 0.00000 Uiso 1.00 C2 C 1.20365 0.82203 0.42162 0.00000 Uiso 1.00 C3 C 1.06528 0.81455 0.36242 0.00000 Uiso 1.00 C4 C 0.90290 1.00874 0.32464 0.00000 Uiso 1.00 C5 C 0.87781 1.20957 0.34797 0.00000 Uiso 1.00 C6 C 1.01387 1.22093 0.40702 0.00000 Uiso 1.00 N7 N 0.77235 0.99496 0.26576 0.00000 Uiso 1.00 C8 C 0.69648 1.19601 0.22863 0.00000 Uiso 1.00 C9 C 0.57240 1.10552 0.16925 0.00000 Uiso 1.00 C10 C 0.63862 0.88079 0.16030 0.00000 Uiso 1.00 C11 C 0.52320 0.80970 0.10451 0.00000 Uiso 1.00 C12 C 0.33909 0.96133 0.05669 0.00000 Uiso 1.00 C13 C 0.27158 1.18582 0.06511 0.00000 Uiso 1.00 C14 C 0.38840 1.25631 0.12098 0.00000 Uiso 1.00 O15 O 0.73001 1.41939 0.24379 0.00000 Uiso 1.00 H16 H 1.28806 1.03531 0.49104 0.00000 Uiso 1.00 H17 H 1.33210 0.66693 0.45018 0.00000 Uiso 1.00 H18 H 1.08991 0.65116 0.34604 0.00000 Uiso 1.00 H19 H 0.74887 1.36511 0.32021 0.00000 Uiso 1.00 H20 H 0.98834 1.38170 0.42374 0.00000 Uiso 1.00 H21 H 0.73887 0.81414 0.25042 0.00000 Uiso 1.00 H22 H 0.78600 0.75770 0.19645 0.00000 Uiso 1.00 H23 H 0.57849 0.63429 0.09815 0.00000 Uiso 1.00 H24 H 0.24944 0.90499 0.01281 0.00000 Uiso 1.00 H25 H 0.12770 1.30740 0.02789 0.00000 Uiso 1.00 H26 H 0.33393 1.43482 0.12663 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.399 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\PNA21\-\1 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.7525 _cell_length_b 24.2944 _cell_length_c 5.1275 _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 0.74801 -0.01973 0.95283 0.00000 Uiso 1.00 C2 C 0.82820 0.01136 0.75878 0.00000 Uiso 1.00 C3 C 0.81790 0.06853 0.76618 0.00000 Uiso 1.00 C4 C 0.72904 0.09610 0.96351 0.00000 Uiso 1.00 C5 C 0.64994 0.06433 1.15586 0.00000 Uiso 1.00 C6 C 0.65920 0.00710 1.15264 0.00000 Uiso 1.00 N7 N 0.72007 0.15357 0.95854 0.00000 Uiso 1.00 C8 C 0.71050 0.18983 1.16456 0.00000 Uiso 1.00 C9 C 0.71465 0.24870 1.07563 0.00000 Uiso 1.00 C10 C 0.80636 0.26575 0.85447 0.00000 Uiso 1.00 C11 C 0.80997 0.32095 0.78213 0.00000 Uiso 1.00 C12 C 0.72076 0.36000 0.92987 0.00000 Uiso 1.00 C13 C 0.62923 0.34348 1.15089 0.00000 Uiso 1.00 C14 C 0.62770 0.28838 1.22341 0.00000 Uiso 1.00 O15 O 0.70136 0.17448 1.39051 0.00000 Uiso 1.00 H16 H 0.75281 -0.06487 0.94705 0.00000 Uiso 1.00 H17 H 0.89844 -0.00924 0.60025 0.00000 Uiso 1.00 H18 H 0.88176 0.09170 0.60958 0.00000 Uiso 1.00 H19 H 0.57597 0.08363 1.31395 0.00000 Uiso 1.00 H20 H 0.59473 -0.01704 1.30532 0.00000 Uiso 1.00 H21 H 0.72390 0.16940 0.77639 0.00000 Uiso 1.00 H22 H 0.88115 0.23668 0.73571 0.00000 Uiso 1.00 H23 H 0.88346 0.33390 0.60907 0.00000 Uiso 1.00 H24 H 0.72294 0.40362 0.87443 0.00000 Uiso 1.00 H25 H 0.55730 0.37390 1.26637 0.00000 Uiso 1.00 H26 H 0.55525 0.27669 1.39891 0.00000 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 C2 1.395 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\5 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 10.1840 _cell_length_b 5.0594 _cell_length_c 24.0695 _cell_angle_alpha 90.0000 _cell_angle_beta 128.5467 _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 0.82541 0.00501 1.19263 0.00000 Uiso 1.00 C2 C 0.75842 -0.19144 1.14079 0.00000 Uiso 1.00 C3 C 0.58762 -0.19138 1.08368 0.00000 Uiso 1.00 C4 C 0.48004 0.00182 1.07624 0.00000 Uiso 1.00 C5 C 0.54909 0.19564 1.12874 0.00000 Uiso 1.00 C6 C 0.71944 0.19889 1.18652 0.00000 Uiso 1.00 N7 N 0.30871 -0.01002 1.01862 0.00000 Uiso 1.00 C8 C 0.19579 0.19455 0.98419 0.00000 Uiso 1.00 C9 C 0.02110 0.09786 0.92639 0.00000 Uiso 1.00 C10 C -0.01077 -0.12607 0.88538 0.00000 Uiso 1.00 C11 C -0.17469 -0.20699 0.83163 0.00000 Uiso 1.00 C12 C -0.30965 -0.06466 0.81792 0.00000 Uiso 1.00 C13 C -0.27928 0.16057 0.85791 0.00000 Uiso 1.00 C14 C -0.11534 0.24042 0.91154 0.00000 Uiso 1.00 O15 O 0.23757 0.42499 1.00027 0.00000 Uiso 1.00 H16 H 0.96004 0.00626 1.23782 0.00000 Uiso 1.00 H17 H 0.83972 -0.34583 1.14466 0.00000 Uiso 1.00 H18 H 0.53905 -0.34895 1.04388 0.00000 Uiso 1.00 H19 H 0.46963 0.34957 1.12624 0.00000 Uiso 1.00 H20 H 0.76975 0.35348 1.22723 0.00000 Uiso 1.00 H21 H 0.26511 -0.19629 1.00249 0.00000 Uiso 1.00 H22 H 0.09119 -0.24210 0.89351 0.00000 Uiso 1.00 H23 H -0.19849 -0.38423 0.80015 0.00000 Uiso 1.00 H24 H -0.43919 -0.12953 0.77611 0.00000 Uiso 1.00 H25 H -0.38476 0.27298 0.84767 0.00000 Uiso 1.00 H26 H -0.09616 0.41838 0.94202 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.376 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P-1\-\2 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 12.7786 _cell_length_b 5.1159 _cell_length_c 8.4419 _cell_angle_alpha 87.6867 _cell_angle_beta 116.9396 _cell_angle_gamma 100.8867 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 0.86679 0.93318 0.79597 0.00000 Uiso 1.00 C2 C 0.83345 1.11793 0.87288 0.00000 Uiso 1.00 C3 C 0.71818 1.07257 0.85708 0.00000 Uiso 1.00 C4 C 0.63415 0.84539 0.76682 0.00000 Uiso 1.00 C5 C 0.66877 0.66438 0.68950 0.00000 Uiso 1.00 C6 C 0.78355 0.70563 0.70342 0.00000 Uiso 1.00 N7 N 0.51967 0.80793 0.75545 0.00000 Uiso 1.00 C8 C 0.44865 0.56994 0.75730 0.00000 Uiso 1.00 C9 C 0.32852 0.60523 0.73348 0.00000 Uiso 1.00 C10 C 0.27201 0.80904 0.63608 0.00000 Uiso 1.00 C11 C 0.15874 0.82820 0.61274 0.00000 Uiso 1.00 C12 C 0.10034 0.64456 0.68750 0.00000 Uiso 1.00 C13 C 0.15586 0.44060 0.78486 0.00000 Uiso 1.00 C14 C 0.26856 0.42148 0.80644 0.00000 Uiso 1.00 O15 O 0.48314 0.35885 0.77761 0.00000 Uiso 1.00 H16 H 0.95731 0.96732 0.80703 0.00000 Uiso 1.00 H17 H 0.89755 1.29902 0.94529 0.00000 Uiso 1.00 H18 H 0.69466 1.22092 0.91962 0.00000 Uiso 1.00 H19 H 0.60579 0.48336 0.61532 0.00000 Uiso 1.00 H20 H 0.80828 0.55921 0.64130 0.00000 Uiso 1.00 H21 H 0.49076 0.97868 0.75596 0.00000 Uiso 1.00 H22 H 0.31345 0.95568 0.57239 0.00000 Uiso 1.00 H23 H 0.11519 0.98873 0.53575 0.00000 Uiso 1.00 H24 H 0.01064 0.65859 0.66804 0.00000 Uiso 1.00 H25 H 0.11147 0.29589 0.84549 0.00000 Uiso 1.00 H26 H 0.30986 0.25814 0.88289 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\PC\-\2 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PC' _symmetry_Int_Tables_number 7 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 _cell_length_a 20.6780 _cell_length_b 5.0748 _cell_length_c 19.1652 _cell_angle_alpha 90.0000 _cell_angle_beta 166.0576 _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 0.15306 1.34689 0.34676 0.00000 Uiso 1.00 C2 C 0.35005 1.15901 0.53862 0.00000 Uiso 1.00 C3 C 0.31313 0.98281 0.44514 0.00000 Uiso 1.00 C4 C 0.08253 0.98687 0.16244 0.00000 Uiso 1.00 C5 C -0.11180 1.17600 -0.02578 0.00000 Uiso 1.00 C6 C -0.07869 1.35485 0.06326 0.00000 Uiso 1.00 N7 N 0.05831 0.80963 0.08156 0.00000 Uiso 1.00 C8 C -0.17157 0.70723 -0.18837 0.00000 Uiso 1.00 C9 C -0.11145 0.52388 -0.18494 0.00000 Uiso 1.00 C10 C 0.11762 0.36380 0.05362 0.00000 Uiso 1.00 C11 C 0.16056 0.18778 0.04407 0.00000 Uiso 1.00 C12 C -0.02527 0.16948 -0.20485 0.00000 Uiso 1.00 C13 C -0.25291 0.33010 -0.44287 0.00000 Uiso 1.00 C14 C -0.29537 0.50487 -0.43256 0.00000 Uiso 1.00 O15 O -0.39460 0.76257 -0.40029 0.00000 Uiso 1.00 H16 H 0.17952 1.48730 0.41748 0.00000 Uiso 1.00 H17 H 0.53447 1.15192 0.76316 0.00000 Uiso 1.00 H18 H 0.47287 0.83922 0.60182 0.00000 Uiso 1.00 H19 H -0.29524 1.19258 -0.24929 0.00000 Uiso 1.00 H20 H -0.23384 1.50368 -0.08899 0.00000 Uiso 1.00 H21 H 0.23576 0.75613 0.24612 0.00000 Uiso 1.00 H22 H 0.26624 0.36554 0.25161 0.00000 Uiso 1.00 H23 H 0.34034 0.06201 0.23225 0.00000 Uiso 1.00 H24 H 0.00774 0.02985 -0.21321 0.00000 Uiso 1.00 H25 H -0.39884 0.31666 -0.63847 0.00000 Uiso 1.00 H26 H -0.47800 0.62653 -0.62443 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.100 . S data_3D\Atomistic\P212121\-\1 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.0770 _cell_length_b 36.4098 _cell_length_c 5.1925 _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 0.72284 0.21945 -0.32278 0.00000 Uiso 1.00 C2 C 0.52027 0.19353 -0.32356 0.00000 Uiso 1.00 C3 C 0.51327 0.16638 -0.13520 0.00000 Uiso 1.00 C4 C 0.70498 0.16409 0.05643 0.00000 Uiso 1.00 C5 C 0.90360 0.19055 0.05635 0.00000 Uiso 1.00 C6 C 0.91458 0.21793 -0.13040 0.00000 Uiso 1.00 N7 N 0.68865 0.13627 0.24144 0.00000 Uiso 1.00 C8 C 0.89036 0.11874 0.36912 0.00000 Uiso 1.00 C9 C 0.79174 0.08852 0.54129 0.00000 Uiso 1.00 C10 C 0.56669 0.06784 0.48299 0.00000 Uiso 1.00 C11 C 0.48704 0.03922 0.64251 0.00000 Uiso 1.00 C12 C 0.63173 0.03073 0.86344 0.00000 Uiso 1.00 C13 C 0.85750 0.05097 0.92249 0.00000 Uiso 1.00 C14 C 0.93559 0.07959 0.76266 0.00000 Uiso 1.00 O15 O 1.12081 0.12695 0.33721 0.00000 Uiso 1.00 H16 H 0.73084 0.24084 -0.47147 0.00000 Uiso 1.00 H17 H 0.36747 0.19430 -0.47336 0.00000 Uiso 1.00 H18 H 0.35087 0.14650 -0.14263 0.00000 Uiso 1.00 H19 H 1.05674 0.19065 0.20541 0.00000 Uiso 1.00 H20 H 1.07354 0.23839 -0.12566 0.00000 Uiso 1.00 H21 H 0.50194 0.12873 0.28320 0.00000 Uiso 1.00 H22 H 0.44922 0.07296 0.30886 0.00000 Uiso 1.00 H23 H 0.31044 0.02320 0.59412 0.00000 Uiso 1.00 H24 H 0.56993 0.00809 0.98951 0.00000 Uiso 1.00 H25 H 0.97325 0.04438 1.09538 0.00000 Uiso 1.00 H26 H 1.11328 0.09511 0.81539 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.503 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21\-\1 _audit_creation_date 2014-10-08 _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 18.1469 _cell_length_b 5.2137 _cell_length_c 5.0922 _cell_angle_alpha 90.0000 _cell_angle_beta 95.0869 _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 0.56065 0.38213 0.39170 0.00000 Uiso 1.00 C2 C 0.61259 0.38446 0.61083 0.00000 Uiso 1.00 C3 C 0.66688 0.57344 0.63365 0.00000 Uiso 1.00 C4 C 0.67121 0.76274 0.44213 0.00000 Uiso 1.00 C5 C 0.61812 0.75949 0.22657 0.00000 Uiso 1.00 C6 C 0.56336 0.57197 0.19957 0.00000 Uiso 1.00 N7 N 0.72682 0.94862 0.47521 0.00000 Uiso 1.00 C8 C 0.76206 1.07568 0.28499 0.00000 Uiso 1.00 C9 C 0.82264 1.24836 0.40250 0.00000 Uiso 1.00 C10 C 0.86422 1.19144 0.64051 0.00000 Uiso 1.00 C11 C 0.92153 1.35158 0.73838 0.00000 Uiso 1.00 C12 C 0.93839 1.57174 0.59929 0.00000 Uiso 1.00 C13 C 0.89771 1.62938 0.36082 0.00000 Uiso 1.00 C14 C 0.84040 1.46892 0.26450 0.00000 Uiso 1.00 O15 O 0.74568 1.04294 0.05003 0.00000 Uiso 1.00 H16 H 0.51759 0.23388 0.37249 0.00000 Uiso 1.00 H17 H 0.61086 0.23688 0.76429 0.00000 Uiso 1.00 H18 H 0.70679 0.56865 0.80868 0.00000 Uiso 1.00 H19 H 0.61786 0.90661 0.07243 0.00000 Uiso 1.00 H20 H 0.52227 0.57286 0.02774 0.00000 Uiso 1.00 H21 H 0.74186 0.99132 0.66600 0.00000 Uiso 1.00 H22 H 0.85409 1.01800 0.75463 0.00000 Uiso 1.00 H23 H 0.95374 1.30431 0.92503 0.00000 Uiso 1.00 H24 H 0.98375 1.69829 0.67546 0.00000 Uiso 1.00 H25 H 0.91079 1.80166 0.24942 0.00000 Uiso 1.00 H26 H 0.80921 1.52057 0.07708 0.00000 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 C2 1.395 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.504 . S C8 O15 1.219 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\6 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 10.2555 _cell_length_b 5.0893 _cell_length_c 19.0771 _cell_angle_alpha 90.0000 _cell_angle_beta 103.9504 _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 0.64541 0.51754 0.19295 0.00000 Uiso 1.00 C2 C 0.62466 0.31583 0.14184 0.00000 Uiso 1.00 C3 C 0.50777 0.31194 0.08671 0.00000 Uiso 1.00 C4 C 0.40941 0.50532 0.08082 0.00000 Uiso 1.00 C5 C 0.43071 0.70217 0.13325 0.00000 Uiso 1.00 C6 C 0.54719 0.71070 0.18869 0.00000 Uiso 1.00 N7 N 0.29366 0.49219 0.02440 0.00000 Uiso 1.00 C8 C 0.21581 0.69589 -0.01027 0.00000 Uiso 1.00 C9 C 0.10051 0.60113 -0.06933 0.00000 Uiso 1.00 C10 C 0.10923 0.37757 -0.11086 0.00000 Uiso 1.00 C11 C 0.00158 0.30211 -0.16681 0.00000 Uiso 1.00 C12 C -0.11735 0.44795 -0.18158 0.00000 Uiso 1.00 C13 C -0.12718 0.67073 -0.14051 0.00000 Uiso 1.00 C14 C -0.01883 0.74666 -0.08532 0.00000 Uiso 1.00 O15 O 0.24117 0.92491 0.00624 0.00000 Uiso 1.00 H16 H 0.73846 0.52496 0.23585 0.00000 Uiso 1.00 H17 H 0.70072 0.16145 0.14455 0.00000 Uiso 1.00 H18 H 0.49539 0.15187 0.04697 0.00000 Uiso 1.00 H19 H 0.35550 0.85638 0.13224 0.00000 Uiso 1.00 H20 H 0.56173 0.86906 0.22901 0.00000 Uiso 1.00 H21 H 0.26617 0.30710 0.00810 0.00000 Uiso 1.00 H22 H 0.20123 0.25865 -0.10189 0.00000 Uiso 1.00 H23 H 0.00981 0.12695 -0.19924 0.00000 Uiso 1.00 H24 H -0.20309 0.38933 -0.22527 0.00000 Uiso 1.00 H25 H -0.22076 0.78522 -0.15126 0.00000 Uiso 1.00 H26 H -0.02999 0.92470 -0.05478 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.503 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21\-\2 _audit_creation_date 2014-10-08 _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 11.5293 _cell_length_b 5.2074 _cell_length_c 7.9971 _cell_angle_alpha 90.0000 _cell_angle_beta 91.3522 _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 1.38018 0.02327 0.41163 0.00000 Uiso 1.00 C2 C 1.33759 0.22764 0.31524 0.00000 Uiso 1.00 C3 C 1.22069 0.23455 0.26774 0.00000 Uiso 1.00 C4 C 1.14382 0.04119 0.31260 0.00000 Uiso 1.00 C5 C 1.18770 -0.15968 0.41059 0.00000 Uiso 1.00 C6 C 1.30431 -0.17108 0.45920 0.00000 Uiso 1.00 N7 N 1.02723 0.05616 0.26093 0.00000 Uiso 1.00 C8 C 0.95321 -0.14531 0.22518 0.00000 Uiso 1.00 C9 C 0.83295 -0.05552 0.17945 0.00000 Uiso 1.00 C10 C 0.81084 0.16973 0.08866 0.00000 Uiso 1.00 C11 C 0.69752 0.24017 0.04577 0.00000 Uiso 1.00 C12 C 0.60441 0.08815 0.09472 0.00000 Uiso 1.00 C13 C 0.62560 -0.13746 0.18474 0.00000 Uiso 1.00 C14 C 0.73900 -0.20781 0.22553 0.00000 Uiso 1.00 O15 O 0.98451 -0.36880 0.23300 0.00000 Uiso 1.00 H16 H 1.47199 0.01636 0.45106 0.00000 Uiso 1.00 H17 H 1.39562 0.38313 0.27661 0.00000 Uiso 1.00 H18 H 1.19003 0.39809 0.19220 0.00000 Uiso 1.00 H19 H 1.13099 -0.31475 0.45319 0.00000 Uiso 1.00 H20 H 1.33557 -0.33150 0.53717 0.00000 Uiso 1.00 H21 H 0.99661 0.23731 0.24856 0.00000 Uiso 1.00 H22 H 0.88096 0.29352 0.04458 0.00000 Uiso 1.00 H23 H 0.68151 0.41591 -0.02728 0.00000 Uiso 1.00 H24 H 0.51498 0.14456 0.06199 0.00000 Uiso 1.00 H25 H 0.55321 -0.26000 0.22280 0.00000 Uiso 1.00 H26 H 0.75381 -0.38690 0.29512 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.220 . D C9 C10 1.400 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.097 . S data_3D\Atomistic\P21\-\3 _audit_creation_date 2014-10-08 _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 5.1446 _cell_length_b 5.0502 _cell_length_c 19.5477 _cell_angle_alpha 90.0000 _cell_angle_beta 107.0333 _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 0.38690 0.97713 0.55964 0.00000 Uiso 1.00 C2 C 0.20182 0.77930 0.56320 0.00000 Uiso 1.00 C3 C 0.08582 0.77850 0.61918 0.00000 Uiso 1.00 C4 C 0.14810 0.97222 0.67234 0.00000 Uiso 1.00 C5 C 0.33199 1.16921 0.66760 0.00000 Uiso 1.00 C6 C 0.45158 1.17302 0.61230 0.00000 Uiso 1.00 N7 N 0.03279 0.95779 0.72873 0.00000 Uiso 1.00 C8 C -0.02393 1.16062 0.76917 0.00000 Uiso 1.00 C9 C -0.14257 1.06125 0.82601 0.00000 Uiso 1.00 C10 C -0.31183 0.83841 0.81605 0.00000 Uiso 1.00 C11 C -0.42571 0.75788 0.86901 0.00000 Uiso 1.00 C12 C -0.37145 0.89920 0.93306 0.00000 Uiso 1.00 C13 C -0.20259 1.12139 0.94364 0.00000 Uiso 1.00 C14 C -0.08979 1.20118 0.89047 0.00000 Uiso 1.00 O15 O 0.01946 1.39181 0.75836 0.00000 Uiso 1.00 H16 H 0.48113 0.97817 0.51601 0.00000 Uiso 1.00 H17 H 0.14855 0.62404 0.52209 0.00000 Uiso 1.00 H18 H -0.05653 0.61826 0.62079 0.00000 Uiso 1.00 H19 H 0.39249 1.32460 0.70846 0.00000 Uiso 1.00 H20 H 0.59912 1.32854 0.61079 0.00000 Uiso 1.00 H21 H -0.00694 0.77097 0.74127 0.00000 Uiso 1.00 H22 H -0.36606 0.72432 0.76598 0.00000 Uiso 1.00 H23 H -0.55897 0.58307 0.86025 0.00000 Uiso 1.00 H24 H -0.46002 0.83549 0.97508 0.00000 Uiso 1.00 H25 H -0.15852 1.23270 0.99405 0.00000 Uiso 1.00 H26 H 0.04075 1.37792 0.90013 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.376 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\P212121\-\2 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 38.4426 _cell_length_b 5.0556 _cell_length_c 5.0011 _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 0.02971 0.80121 -0.57153 0.00000 Uiso 1.00 C2 C 0.03264 0.99790 -0.37699 0.00000 Uiso 1.00 C3 C 0.06079 0.99596 -0.20211 0.00000 Uiso 1.00 C4 C 0.08635 0.80062 -0.21345 0.00000 Uiso 1.00 C5 C 0.08284 0.60482 -0.40791 0.00000 Uiso 1.00 C6 C 0.05503 0.60392 -0.58611 0.00000 Uiso 1.00 N7 N 0.11460 0.81245 -0.03772 0.00000 Uiso 1.00 C8 C 0.13453 0.60868 0.06137 0.00000 Uiso 1.00 C9 C 0.16277 0.70583 0.24430 0.00000 Uiso 1.00 C10 C 0.15875 0.92949 0.40681 0.00000 Uiso 1.00 C11 C 0.18508 1.00761 0.58051 0.00000 Uiso 1.00 C12 C 0.21604 0.86357 0.59387 0.00000 Uiso 1.00 C13 C 0.22037 0.64064 0.43219 0.00000 Uiso 1.00 C14 C 0.19389 0.56280 0.26002 0.00000 Uiso 1.00 O15 O 0.12904 0.37830 0.00332 0.00000 Uiso 1.00 H16 H 0.00779 0.80211 -0.71225 0.00000 Uiso 1.00 H17 H 0.01294 1.15465 -0.36285 0.00000 Uiso 1.00 H18 H 0.06256 1.15515 -0.05352 0.00000 Uiso 1.00 H19 H 0.10238 0.44792 -0.42955 0.00000 Uiso 1.00 H20 H 0.05332 0.44953 -0.73996 0.00000 Uiso 1.00 H21 H 0.12097 0.99857 0.01736 0.00000 Uiso 1.00 H22 H 0.13462 1.04616 0.40884 0.00000 Uiso 1.00 H23 H 0.18139 1.18263 0.70801 0.00000 Uiso 1.00 H24 H 0.23680 0.92499 0.73147 0.00000 Uiso 1.00 H25 H 0.24457 0.52539 0.44216 0.00000 Uiso 1.00 H26 H 0.19787 0.38465 0.13767 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.376 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\P21-C\-\7 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 22.7830 _cell_length_b 5.1386 _cell_length_c 24.4269 _cell_angle_alpha 90.0000 _cell_angle_beta 160.2868 _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 0.76102 0.97663 0.26927 0.00000 Uiso 1.00 C2 C 0.76598 1.17637 0.31236 0.00000 Uiso 1.00 C3 C 0.64381 1.18124 0.24714 0.00000 Uiso 1.00 C4 C 0.51738 0.98848 0.14160 0.00000 Uiso 1.00 C5 C 0.51294 0.79286 0.09814 0.00000 Uiso 1.00 C6 C 0.63212 0.78590 0.15989 0.00000 Uiso 1.00 N7 N 0.39874 1.00035 0.08082 0.00000 Uiso 1.00 C8 C 0.32053 0.79583 0.03910 0.00000 Uiso 1.00 C9 C 0.19077 0.88741 -0.03320 0.00000 Uiso 1.00 C10 C 0.21531 1.11398 0.01923 0.00000 Uiso 1.00 C11 C 0.09355 1.18869 -0.04859 0.00000 Uiso 1.00 C12 C -0.05593 1.03958 -0.17143 0.00000 Uiso 1.00 C13 C -0.08195 0.81357 -0.22492 0.00000 Uiso 1.00 C14 C 0.04104 0.73839 -0.15553 0.00000 Uiso 1.00 O15 O 0.35500 0.56965 0.05898 0.00000 Uiso 1.00 H16 H 0.85719 0.97006 0.32049 0.00000 Uiso 1.00 H17 H 0.86572 1.32941 0.39747 0.00000 Uiso 1.00 H18 H 0.65073 1.34163 0.28279 0.00000 Uiso 1.00 H19 H 0.41448 0.63840 0.01336 0.00000 Uiso 1.00 H20 H 0.62479 0.62988 0.12279 0.00000 Uiso 1.00 H21 H 0.36771 1.18358 0.06518 0.00000 Uiso 1.00 H22 H 0.33188 1.23586 0.11726 0.00000 Uiso 1.00 H23 H 0.11528 1.36538 -0.00513 0.00000 Uiso 1.00 H24 H -0.15232 1.09944 -0.22541 0.00000 Uiso 1.00 H25 H -0.19896 0.69481 -0.32099 0.00000 Uiso 1.00 H26 H 0.01797 0.55854 -0.19900 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.100 . S C3 C4 1.394 . D C3 H18 1.097 . S C4 C5 1.395 . S C4 N7 1.400 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.098 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\C2-C\-\1 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 60.5128 _cell_length_b 5.1375 _cell_length_c 55.5217 _cell_angle_alpha 90.0000 _cell_angle_beta 173.5832 _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 -0.54131 0.51490 -0.26207 0.00000 Uiso 1.00 C2 C -0.52065 0.31158 -0.22319 0.00000 Uiso 1.00 C3 C -0.35604 0.30242 -0.02987 0.00000 Uiso 1.00 C4 C -0.21020 0.49398 0.12736 0.00000 Uiso 1.00 C5 C -0.23287 0.69481 0.08614 0.00000 Uiso 1.00 C6 C -0.39582 0.70741 -0.10562 0.00000 Uiso 1.00 N7 N -0.04642 0.47684 0.32002 0.00000 Uiso 1.00 C8 C 0.05722 0.67944 0.44251 0.00000 Uiso 1.00 C9 C 0.22862 0.58559 0.64296 0.00000 Uiso 1.00 C10 C 0.33394 0.35830 0.75163 0.00000 Uiso 1.00 C11 C 0.49214 0.28065 0.93730 0.00000 Uiso 1.00 C12 C 0.54838 0.42948 1.01814 0.00000 Uiso 1.00 C13 C 0.44561 0.65782 0.91223 0.00000 Uiso 1.00 C14 C 0.28785 0.73406 0.72698 0.00000 Uiso 1.00 O15 O 0.00691 0.90588 0.38562 0.00000 Uiso 1.00 H16 H -0.67071 0.52357 -0.41413 0.00000 Uiso 1.00 H17 H -0.63413 0.15924 -0.34477 0.00000 Uiso 1.00 H18 H -0.34429 0.13847 -0.00452 0.00000 Uiso 1.00 H19 H -0.12057 0.84812 0.20614 0.00000 Uiso 1.00 H20 H -0.40914 0.86953 -0.13286 0.00000 Uiso 1.00 H21 H -0.00653 0.29238 0.36731 0.00000 Uiso 1.00 H22 H 0.29828 0.23728 0.69727 0.00000 Uiso 1.00 H23 H 0.57409 0.10245 1.02159 0.00000 Uiso 1.00 H24 H 0.67356 0.36831 1.16496 0.00000 Uiso 1.00 H25 H 0.48896 0.77798 0.97468 0.00000 Uiso 1.00 H26 H 0.20968 0.91455 0.64692 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P-1\-\3 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 11.4615 _cell_length_b 8.2735 _cell_length_c 9.6178 _cell_angle_alpha 147.8324 _cell_angle_beta 91.1699 _cell_angle_gamma 87.3454 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 0.60939 0.38406 0.28368 0.00000 Uiso 1.00 C2 C 0.64816 0.67730 0.48256 0.00000 Uiso 1.00 C3 C 0.76457 0.71692 0.48094 0.00000 Uiso 1.00 C4 C 0.84451 0.47063 0.28403 0.00000 Uiso 1.00 C5 C 0.80456 0.17987 0.08924 0.00000 Uiso 1.00 C6 C 0.68869 0.13460 0.08735 0.00000 Uiso 1.00 N7 N 0.96020 0.52154 0.28885 0.00000 Uiso 1.00 C8 C 1.03241 0.34756 0.07709 0.00000 Uiso 1.00 C9 C 1.15136 0.47113 0.15692 0.00000 Uiso 1.00 C10 C 1.20406 0.62752 0.37999 0.00000 Uiso 1.00 C11 C 1.31574 0.73171 0.44232 0.00000 Uiso 1.00 C12 C 1.37658 0.68113 0.28253 0.00000 Uiso 1.00 C13 C 1.32500 0.52468 0.05929 0.00000 Uiso 1.00 C14 C 1.21360 0.42052 -0.00225 0.00000 Uiso 1.00 O15 O 0.99956 0.12304 -0.14655 0.00000 Uiso 1.00 H16 H 0.51769 0.34950 0.28205 0.00000 Uiso 1.00 H17 H 0.58741 0.87685 0.64046 0.00000 Uiso 1.00 H18 H 0.79242 0.95021 0.63925 0.00000 Uiso 1.00 H19 H 0.86416 -0.02195 -0.06891 0.00000 Uiso 1.00 H20 H 0.66006 -0.09755 -0.06867 0.00000 Uiso 1.00 H21 H 0.98921 0.71950 0.46987 0.00000 Uiso 1.00 H22 H 1.16087 0.66846 0.50958 0.00000 Uiso 1.00 H23 H 1.35590 0.85567 0.61871 0.00000 Uiso 1.00 H24 H 1.46441 0.76460 0.33245 0.00000 Uiso 1.00 H25 H 1.37119 0.48671 -0.06632 0.00000 Uiso 1.00 H26 H 1.17521 0.29764 -0.17938 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.012 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P212121\-\3 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.0554 _cell_length_b 37.0229 _cell_length_c 5.1915 _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 -0.12118 0.02966 -0.38065 0.00000 Uiso 1.00 C2 C 0.07781 0.03108 -0.19459 0.00000 Uiso 1.00 C3 C 0.08018 0.05906 -0.01557 0.00000 Uiso 1.00 C4 C -0.11327 0.08593 -0.01525 0.00000 Uiso 1.00 C5 C -0.31131 0.08389 -0.20176 0.00000 Uiso 1.00 C6 C -0.31683 0.05625 -0.38332 0.00000 Uiso 1.00 N7 N -0.09784 0.11410 0.16359 0.00000 Uiso 1.00 C8 C -0.30025 0.13433 0.26671 0.00000 Uiso 1.00 C9 C -0.20057 0.16282 0.44843 0.00000 Uiso 1.00 C10 C 0.02228 0.15761 0.60453 0.00000 Uiso 1.00 C11 C 0.10294 0.18415 0.77727 0.00000 Uiso 1.00 C12 C -0.03825 0.21646 0.79623 0.00000 Uiso 1.00 C13 C -0.26046 0.22198 0.64120 0.00000 Uiso 1.00 C14 C -0.34037 0.19533 0.46934 0.00000 Uiso 1.00 O15 O -0.53141 0.12892 0.21233 0.00000 Uiso 1.00 H16 H -0.12484 0.00773 -0.52279 0.00000 Uiso 1.00 H17 H 0.23262 0.01028 -0.19119 0.00000 Uiso 1.00 H18 H 0.24123 0.05967 0.12636 0.00000 Uiso 1.00 H19 H -0.46633 0.10458 -0.21409 0.00000 Uiso 1.00 H20 H -0.47353 0.05559 -0.52994 0.00000 Uiso 1.00 H21 H 0.08893 0.12035 0.21677 0.00000 Uiso 1.00 H22 H 0.13614 0.13233 0.60138 0.00000 Uiso 1.00 H23 H 0.27773 0.17959 0.89923 0.00000 Uiso 1.00 H24 H 0.02558 0.23752 0.93151 0.00000 Uiso 1.00 H25 H -0.37172 0.24741 0.65468 0.00000 Uiso 1.00 H26 H -0.51713 0.20033 0.35117 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\PNA21\-\2 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 9.5515 _cell_length_b 20.1345 _cell_length_c 5.0272 _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 0.38037 0.59344 1.04393 0.00000 Uiso 1.00 C2 C 0.28608 0.58564 0.83401 0.00000 Uiso 1.00 C3 C 0.20573 0.52811 0.81674 0.00000 Uiso 1.00 C4 C 0.21629 0.47746 1.00495 0.00000 Uiso 1.00 C5 C 0.31207 0.48594 1.21172 0.00000 Uiso 1.00 C6 C 0.39345 0.54304 1.23262 0.00000 Uiso 1.00 N7 N 0.13435 0.42040 0.97609 0.00000 Uiso 1.00 C8 C 0.08950 0.37652 1.16854 0.00000 Uiso 1.00 C9 C 0.00673 0.32056 1.04935 0.00000 Uiso 1.00 C10 C -0.08023 0.32991 0.82806 0.00000 Uiso 1.00 C11 C -0.15412 0.27703 0.71900 0.00000 Uiso 1.00 C12 C -0.14322 0.21383 0.83082 0.00000 Uiso 1.00 C13 C -0.05955 0.20412 1.05530 0.00000 Uiso 1.00 C14 C 0.01468 0.25717 1.16298 0.00000 Uiso 1.00 O15 O 0.11735 0.38403 1.40303 0.00000 Uiso 1.00 H16 H 0.44368 0.63875 1.06160 0.00000 Uiso 1.00 H17 H 0.27569 0.62481 0.68291 0.00000 Uiso 1.00 H18 H 0.13299 0.52334 0.64841 0.00000 Uiso 1.00 H19 H 0.32782 0.44750 1.36366 0.00000 Uiso 1.00 H20 H 0.46810 0.54841 1.39743 0.00000 Uiso 1.00 H21 H 0.10834 0.40988 0.78553 0.00000 Uiso 1.00 H22 H -0.09402 0.37886 0.73497 0.00000 Uiso 1.00 H23 H -0.22007 0.28468 0.54270 0.00000 Uiso 1.00 H24 H -0.20040 0.17211 0.74138 0.00000 Uiso 1.00 H25 H -0.05263 0.15445 1.14484 0.00000 Uiso 1.00 H26 H 0.07999 0.24826 1.33929 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.390 . S C10 H22 1.099 . S C11 C12 1.395 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.392 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\PC\-\3 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PC' _symmetry_Int_Tables_number 7 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 _cell_length_a 5.1364 _cell_length_b 5.0638 _cell_length_c 19.4999 _cell_angle_alpha 90.0000 _cell_angle_beta 106.9177 _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 0.62006 0.21779 0.19061 0.00000 Uiso 1.00 C2 C 0.80140 0.41763 0.18603 0.00000 Uiso 1.00 C3 C 0.91563 0.41886 0.12950 0.00000 Uiso 1.00 C4 C 0.85460 0.22394 0.07670 0.00000 Uiso 1.00 C5 C 0.67282 0.02607 0.08219 0.00000 Uiso 1.00 C6 C 0.55561 0.02136 0.13817 0.00000 Uiso 1.00 N7 N 0.96934 0.23787 0.01997 0.00000 Uiso 1.00 C8 C 1.02744 0.03500 -0.02022 0.00000 Uiso 1.00 C9 C 1.14605 0.13367 -0.07732 0.00000 Uiso 1.00 C10 C 1.31623 0.35539 -0.06742 0.00000 Uiso 1.00 C11 C 1.43152 0.43442 -0.12044 0.00000 Uiso 1.00 C12 C 1.37709 0.29309 -0.18457 0.00000 Uiso 1.00 C13 C 1.20549 0.07343 -0.19530 0.00000 Uiso 1.00 C14 C 1.09227 -0.00564 -0.14197 0.00000 Uiso 1.00 O15 O 0.98532 -0.19559 -0.00900 0.00000 Uiso 1.00 H16 H 0.52978 0.21510 0.23516 0.00000 Uiso 1.00 H17 H 0.85308 0.57375 0.22687 0.00000 Uiso 1.00 H18 H 1.05589 0.58003 0.12719 0.00000 Uiso 1.00 H19 H 0.61280 -0.12989 0.04152 0.00000 Uiso 1.00 H20 H 0.41087 -0.13564 0.14056 0.00000 Uiso 1.00 H21 H 1.00824 0.42403 0.00703 0.00000 Uiso 1.00 H22 H 1.37052 0.46939 -0.01729 0.00000 Uiso 1.00 H23 H 1.56630 0.60775 -0.11162 0.00000 Uiso 1.00 H24 H 1.46853 0.35378 -0.22643 0.00000 Uiso 1.00 H25 H 1.15947 -0.03634 -0.24601 0.00000 Uiso 1.00 H26 H 0.96065 -0.18123 -0.15170 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\P21-C\-\8 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.1834 _cell_length_b 24.0375 _cell_length_c 9.3948 _cell_angle_alpha 90.0000 _cell_angle_beta 124.1762 _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 0.71688 0.03392 0.70138 0.00000 Uiso 1.00 C2 C 0.43439 0.06267 0.62163 0.00000 Uiso 1.00 C3 C 0.43443 0.12056 0.62551 0.00000 Uiso 1.00 C4 C 0.70991 0.15126 0.70521 0.00000 Uiso 1.00 C5 C 0.98961 0.12178 0.78559 0.00000 Uiso 1.00 C6 C 0.99566 0.06389 0.78478 0.00000 Uiso 1.00 N7 N 0.69784 0.20938 0.70525 0.00000 Uiso 1.00 C8 C 0.89978 0.24640 0.70410 0.00000 Uiso 1.00 C9 C 0.80966 0.30571 0.70371 0.00000 Uiso 1.00 C10 C 0.66923 0.32304 0.78718 0.00000 Uiso 1.00 C11 C 0.59760 0.37885 0.78684 0.00000 Uiso 1.00 C12 C 0.66219 0.41819 0.70148 0.00000 Uiso 1.00 C13 C 0.80172 0.40135 0.61750 0.00000 Uiso 1.00 C14 C 0.87558 0.34563 0.61990 0.00000 Uiso 1.00 O15 O 1.11793 0.23116 0.69816 0.00000 Uiso 1.00 H16 H 0.71990 -0.01175 0.69862 0.00000 Uiso 1.00 H17 H 0.21202 0.03992 0.55559 0.00000 Uiso 1.00 H18 H 0.20849 0.14185 0.56229 0.00000 Uiso 1.00 H19 H 1.21430 0.14368 0.85371 0.00000 Uiso 1.00 H20 H 1.22049 0.04211 0.84967 0.00000 Uiso 1.00 H21 H 0.50931 0.22481 0.69808 0.00000 Uiso 1.00 H22 H 0.61826 0.29401 0.85866 0.00000 Uiso 1.00 H23 H 0.49044 0.39194 0.85446 0.00000 Uiso 1.00 H24 H 0.60288 0.46208 0.70036 0.00000 Uiso 1.00 H25 H 0.85305 0.43180 0.54929 0.00000 Uiso 1.00 H26 H 0.98766 0.33352 0.55412 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.100 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21\-\4 _audit_creation_date 2014-10-08 _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 5.0589 _cell_length_b 5.0582 _cell_length_c 20.1825 _cell_angle_alpha 90.0000 _cell_angle_beta 70.5014 _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 0.79300 -0.57415 0.55914 0.00000 Uiso 1.00 C2 C 0.58871 -0.38285 0.56393 0.00000 Uiso 1.00 C3 C 0.51391 -0.20622 0.62000 0.00000 Uiso 1.00 C4 C 0.63948 -0.21299 0.67189 0.00000 Uiso 1.00 C5 C 0.84448 -0.40451 0.66588 0.00000 Uiso 1.00 C6 C 0.92144 -0.58404 0.61046 0.00000 Uiso 1.00 N7 N 0.55125 -0.03575 0.72819 0.00000 Uiso 1.00 C8 C 0.70149 0.06515 0.76808 0.00000 Uiso 1.00 C9 C 0.52844 0.24750 0.82473 0.00000 Uiso 1.00 C10 C 0.31619 0.40779 0.81623 0.00000 Uiso 1.00 C11 C 0.16742 0.58097 0.86909 0.00000 Uiso 1.00 C12 C 0.22778 0.59588 0.93167 0.00000 Uiso 1.00 C13 C 0.43854 0.43644 0.94079 0.00000 Uiso 1.00 C14 C 0.58746 0.26488 0.88761 0.00000 Uiso 1.00 O15 O 0.94670 0.00865 0.75704 0.00000 Uiso 1.00 H16 H 0.85346 -0.71470 0.51521 0.00000 Uiso 1.00 H17 H 0.48642 -0.37354 0.52380 0.00000 Uiso 1.00 H18 H 0.35015 -0.06004 0.62277 0.00000 Uiso 1.00 H19 H 0.94783 -0.42251 0.70562 0.00000 Uiso 1.00 H20 H 1.08116 -0.73485 0.60752 0.00000 Uiso 1.00 H21 H 0.34817 0.01867 0.74086 0.00000 Uiso 1.00 H22 H 0.26493 0.40830 0.76743 0.00000 Uiso 1.00 H23 H 0.00281 0.70684 0.86136 0.00000 Uiso 1.00 H24 H 0.11061 0.73298 0.97335 0.00000 Uiso 1.00 H25 H 0.48850 0.44758 0.98967 0.00000 Uiso 1.00 H26 H 0.75461 0.14429 0.89589 0.00000 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 C2 1.395 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\P-1\-\4 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.1929 _cell_length_b 19.3374 _cell_length_c 9.2578 _cell_angle_alpha 44.4212 _cell_angle_beta 56.4219 _cell_angle_gamma 82.6026 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 0.40044 0.56454 1.08175 0.00000 Uiso 1.00 C2 C 0.59784 0.62307 1.05202 0.00000 Uiso 1.00 C3 C 0.75833 0.73862 0.82948 0.00000 Uiso 1.00 C4 C 0.72481 0.79882 0.63421 0.00000 Uiso 1.00 C5 C 0.52483 0.73888 0.66845 0.00000 Uiso 1.00 C6 C 0.36452 0.62328 0.88784 0.00000 Uiso 1.00 N7 N 0.89415 0.91488 0.41290 0.00000 Uiso 1.00 C8 C 0.79231 0.98793 0.27337 0.00000 Uiso 1.00 C9 C 1.04659 1.10655 0.04697 0.00000 Uiso 1.00 C10 C 1.40459 1.14238 -0.10532 0.00000 Uiso 1.00 C11 C 1.63068 1.25390 -0.31778 0.00000 Uiso 1.00 C12 C 1.50262 1.33134 -0.38035 0.00000 Uiso 1.00 C13 C 1.14604 1.29650 -0.22967 0.00000 Uiso 1.00 C14 C 0.92193 1.18514 -0.01922 0.00000 Uiso 1.00 O15 O 0.52111 0.95678 0.33706 0.00000 Uiso 1.00 H16 H 0.27664 0.47336 1.25473 0.00000 Uiso 1.00 H17 H 0.62898 0.57864 1.20231 0.00000 Uiso 1.00 H18 H 0.91325 0.78200 0.81170 0.00000 Uiso 1.00 H19 H 0.49212 0.78184 0.51980 0.00000 Uiso 1.00 H20 H 0.21168 0.57885 0.90655 0.00000 Uiso 1.00 H21 H 1.10901 0.94650 0.36196 0.00000 Uiso 1.00 H22 H 1.51988 1.08543 -0.06830 0.00000 Uiso 1.00 H23 H 1.91130 1.28114 -0.43715 0.00000 Uiso 1.00 H24 H 1.68176 1.41904 -0.54675 0.00000 Uiso 1.00 H25 H 1.04115 1.35636 -0.27542 0.00000 Uiso 1.00 H26 H 0.64277 1.16001 0.09523 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.096 . S C6 H20 1.100 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\C2-C\-\2 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 46.6221 _cell_length_b 5.1594 _cell_length_c 46.0668 _cell_angle_alpha 90.0000 _cell_angle_beta 169.9699 _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 0.15956 0.48989 0.88035 0.00000 Uiso 1.00 C2 C 0.06071 0.29045 0.77105 0.00000 Uiso 1.00 C3 C 0.01411 0.29119 0.69554 0.00000 Uiso 1.00 C4 C 0.06243 0.48749 0.72473 0.00000 Uiso 1.00 C5 C 0.16218 0.68389 0.83524 0.00000 Uiso 1.00 C6 C 0.21096 0.68672 0.91283 0.00000 Uiso 1.00 N7 N 0.01211 0.47715 0.64559 0.00000 Uiso 1.00 C8 C -0.01646 0.67951 0.59828 0.00000 Uiso 1.00 C9 C -0.07110 0.58638 0.51449 0.00000 Uiso 1.00 C10 C -0.16319 0.35967 0.41871 0.00000 Uiso 1.00 C11 C -0.21081 0.28269 0.34353 0.00000 Uiso 1.00 C12 C -0.16811 0.43178 0.36192 0.00000 Uiso 1.00 C13 C -0.07791 0.65968 0.45559 0.00000 Uiso 1.00 C14 C -0.03067 0.73512 0.53040 0.00000 Uiso 1.00 O15 O 0.00415 0.90528 0.62573 0.00000 Uiso 1.00 H16 H 0.19771 0.49055 0.94123 0.00000 Uiso 1.00 H17 H 0.02011 0.13179 0.74480 0.00000 Uiso 1.00 H18 H -0.06335 0.13107 0.61056 0.00000 Uiso 1.00 H19 H 0.20698 0.84142 0.86596 0.00000 Uiso 1.00 H20 H 0.29126 0.84308 1.00072 0.00000 Uiso 1.00 H21 H -0.00819 0.29443 0.61828 0.00000 Uiso 1.00 H22 H -0.20333 0.23873 0.39703 0.00000 Uiso 1.00 H23 H -0.28362 0.10501 0.26813 0.00000 Uiso 1.00 H24 H -0.20633 0.37129 0.30200 0.00000 Uiso 1.00 H25 H -0.04444 0.78010 0.47018 0.00000 Uiso 1.00 H26 H 0.03985 0.91532 0.60308 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.393 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\9 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 26.2238 _cell_length_b 7.7800 _cell_length_c 24.7126 _cell_angle_alpha 90.0000 _cell_angle_beta 168.9533 _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 0.75567 0.18040 0.52500 0.00000 Uiso 1.00 C2 C 0.53337 0.27244 0.27597 0.00000 Uiso 1.00 C3 C 0.48064 0.28730 0.16597 0.00000 Uiso 1.00 C4 C 0.64530 0.21233 0.29865 0.00000 Uiso 1.00 C5 C 0.86647 0.12073 0.54727 0.00000 Uiso 1.00 C6 C 0.92322 0.10458 0.66129 0.00000 Uiso 1.00 N7 N 0.57923 0.22669 0.17503 0.00000 Uiso 1.00 C8 C 0.74605 0.22520 0.30457 0.00000 Uiso 1.00 C9 C 0.59622 0.23750 0.09606 0.00000 Uiso 1.00 C10 C 0.35577 0.32747 -0.15933 0.00000 Uiso 1.00 C11 C 0.23088 0.34328 -0.33942 0.00000 Uiso 1.00 C12 C 0.34314 0.26743 -0.26835 0.00000 Uiso 1.00 C13 C 0.58075 0.17563 -0.01630 0.00000 Uiso 1.00 C14 C 0.70582 0.16176 0.16390 0.00000 Uiso 1.00 O15 O 0.98726 0.21599 0.56034 0.00000 Uiso 1.00 H16 H 0.79652 0.16614 0.61096 0.00000 Uiso 1.00 H17 H 0.39975 0.33245 0.16646 0.00000 Uiso 1.00 H18 H 0.30247 0.35934 -0.03189 0.00000 Uiso 1.00 H19 H 1.00039 0.05603 0.65819 0.00000 Uiso 1.00 H20 H 1.09783 0.03059 0.85640 0.00000 Uiso 1.00 H21 H 0.38122 0.23324 -0.03806 0.00000 Uiso 1.00 H22 H 0.26243 0.39305 -0.22202 0.00000 Uiso 1.00 H23 H 0.04425 0.41637 -0.53732 0.00000 Uiso 1.00 H24 H 0.24573 0.27961 -0.40936 0.00000 Uiso 1.00 H25 H 0.66878 0.11368 0.03964 0.00000 Uiso 1.00 H26 H 0.89393 0.09002 0.36169 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\10 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.1041 _cell_length_b 7.7651 _cell_length_c 24.6051 _cell_angle_alpha 90.0000 _cell_angle_beta 167.8898 _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 0.95491 0.28899 0.48421 0.00000 Uiso 1.00 C2 C 0.73026 0.20610 0.28913 0.00000 Uiso 1.00 C3 C 0.67841 0.20768 0.29500 0.00000 Uiso 1.00 C4 C 0.84735 0.28830 0.49367 0.00000 Uiso 1.00 C5 C 1.07135 0.36953 0.68740 0.00000 Uiso 1.00 C6 C 1.12596 0.37133 0.68425 0.00000 Uiso 1.00 N7 N 0.78446 0.28744 0.48879 0.00000 Uiso 1.00 C8 C 0.95354 0.29035 0.69465 0.00000 Uiso 1.00 C9 C 0.80651 0.28972 0.60677 0.00000 Uiso 1.00 C10 C 0.56538 0.20386 0.38286 0.00000 Uiso 1.00 C11 C 0.43903 0.20492 0.31208 0.00000 Uiso 1.00 C12 C 0.55113 0.29213 0.46343 0.00000 Uiso 1.00 C13 C 0.79196 0.37761 0.68757 0.00000 Uiso 1.00 C14 C 0.91791 0.37520 0.75801 0.00000 Uiso 1.00 O15 O 1.19323 0.29510 0.91915 0.00000 Uiso 1.00 H16 H 0.99565 0.29066 0.47938 0.00000 Uiso 1.00 H17 H 0.59318 0.14034 0.13011 0.00000 Uiso 1.00 H18 H 0.49884 0.14233 0.13744 0.00000 Uiso 1.00 H19 H 1.20944 0.43707 0.84663 0.00000 Uiso 1.00 H20 H 1.30307 0.43827 0.83887 0.00000 Uiso 1.00 H21 H 0.58779 0.28270 0.30773 0.00000 Uiso 1.00 H22 H 0.47138 0.13019 0.25994 0.00000 Uiso 1.00 H23 H 0.25043 0.13663 0.13656 0.00000 Uiso 1.00 H24 H 0.45010 0.29335 0.40612 0.00000 Uiso 1.00 H25 H 0.88189 0.44747 0.80788 0.00000 Uiso 1.00 H26 H 1.10808 0.44244 0.93621 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.099 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.100 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\11 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 18.5983 _cell_length_b 5.1813 _cell_length_c 17.9417 _cell_angle_alpha 90.0000 _cell_angle_beta 146.3524 _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 0.64337 0.01309 0.18379 0.00000 Uiso 1.00 C2 C 0.67466 -0.18754 0.16205 0.00000 Uiso 1.00 C3 C 0.79511 -0.18995 0.23092 0.00000 Uiso 1.00 C4 C 0.88581 0.00613 0.32013 0.00000 Uiso 1.00 C5 C 0.85354 0.20262 0.34202 0.00000 Uiso 1.00 C6 C 0.73431 0.20752 0.27557 0.00000 Uiso 1.00 N7 N 1.00398 -0.00308 0.38387 0.00000 Uiso 1.00 C8 C 1.08017 0.19904 0.42565 0.00000 Uiso 1.00 C9 C 1.19517 0.10839 0.48062 0.00000 Uiso 1.00 C10 C 1.19237 -0.11566 0.43451 0.00000 Uiso 1.00 C11 C 1.29974 -0.18702 0.48492 0.00000 Uiso 1.00 C12 C 1.41163 -0.03515 0.58185 0.00000 Uiso 1.00 C13 C 1.41562 0.18815 0.62873 0.00000 Uiso 1.00 C14 C 1.30816 0.25850 0.57819 0.00000 Uiso 1.00 O15 O 1.05353 0.42375 0.41580 0.00000 Uiso 1.00 H16 H 0.54830 0.01724 0.12935 0.00000 Uiso 1.00 H17 H 0.60477 -0.34323 0.09078 0.00000 Uiso 1.00 H18 H 0.81665 -0.35046 0.21150 0.00000 Uiso 1.00 H19 H 0.92214 0.35885 0.41362 0.00000 Uiso 1.00 H20 H 0.71248 0.36556 0.29554 0.00000 Uiso 1.00 H21 H 1.03418 -0.18483 0.39909 0.00000 Uiso 1.00 H22 H 1.10583 -0.23873 0.35582 0.00000 Uiso 1.00 H23 H 1.29628 -0.36227 0.44755 0.00000 Uiso 1.00 H24 H 1.49604 -0.09093 0.62103 0.00000 Uiso 1.00 H25 H 1.50357 0.30799 0.70540 0.00000 Uiso 1.00 H26 H 1.31386 0.43673 0.61608 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\PC\-\4 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PC' _symmetry_Int_Tables_number 7 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 _cell_length_a 21.3662 _cell_length_b 5.0779 _cell_length_c 19.2742 _cell_angle_alpha 90.0000 _cell_angle_beta 166.6711 _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 0.57465 0.22304 0.75171 0.00000 Uiso 1.00 C2 C 0.52136 0.42588 0.64731 0.00000 Uiso 1.00 C3 C 0.65466 0.43162 0.72752 0.00000 Uiso 1.00 C4 C 0.84165 0.23836 0.91040 0.00000 Uiso 1.00 C5 C 0.89733 0.04093 1.01873 0.00000 Uiso 1.00 C6 C 0.76639 0.03122 0.94145 0.00000 Uiso 1.00 N7 N 0.96729 0.25194 0.98094 0.00000 Uiso 1.00 C8 C 1.05707 0.04853 1.03650 0.00000 Uiso 1.00 C9 C 1.16391 0.14379 1.08312 0.00000 Uiso 1.00 C10 C 1.06093 0.36753 0.93854 0.00000 Uiso 1.00 C11 C 1.15785 0.44197 0.97815 0.00000 Uiso 1.00 C12 C 1.36035 0.29386 1.16412 0.00000 Uiso 1.00 C13 C 1.46492 0.07106 1.30990 0.00000 Uiso 1.00 C14 C 1.36645 -0.00275 1.26836 0.00000 Uiso 1.00 O15 O 1.04362 -0.18104 1.04017 0.00000 Uiso 1.00 H16 H 0.46496 0.21436 0.68291 0.00000 Uiso 1.00 H17 H 0.37145 0.57895 0.49810 0.00000 Uiso 1.00 H18 H 0.60560 0.59342 0.63897 0.00000 Uiso 1.00 H19 H 1.04692 -0.11325 1.16882 0.00000 Uiso 1.00 H20 H 0.81247 -0.12854 1.02776 0.00000 Uiso 1.00 H21 H 0.99168 0.43768 0.98951 0.00000 Uiso 1.00 H22 H 0.89790 0.48752 0.78542 0.00000 Uiso 1.00 H23 H 1.07431 0.61687 0.86198 0.00000 Uiso 1.00 H24 H 1.43665 0.35112 1.19507 0.00000 Uiso 1.00 H25 H 1.62521 -0.04619 1.45787 0.00000 Uiso 1.00 H26 H 1.45266 -0.17961 1.38569 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.503 . S C8 O15 1.219 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\C2-C\-\3 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 43.5323 _cell_length_b 5.1658 _cell_length_c 15.9098 _cell_angle_alpha 90.0000 _cell_angle_beta 147.2571 _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 0.73697 0.26818 1.08650 0.00000 Uiso 1.00 C2 C 0.71301 0.45872 1.08256 0.00000 Uiso 1.00 C3 C 0.65521 0.45087 0.96760 0.00000 Uiso 1.00 C4 C 0.62016 0.25448 0.85648 0.00000 Uiso 1.00 C5 C 0.64510 0.06375 0.86411 0.00000 Uiso 1.00 C6 C 0.70265 0.06937 0.97649 0.00000 Uiso 1.00 N7 N 0.56217 0.25850 0.74188 0.00000 Uiso 1.00 C8 C 0.52578 0.05255 0.66947 0.00000 Uiso 1.00 C9 C 0.46746 0.14058 0.56015 0.00000 Uiso 1.00 C10 C 0.44281 0.36662 0.47131 0.00000 Uiso 1.00 C11 C 0.38826 0.43958 0.36964 0.00000 Uiso 1.00 C12 C 0.35769 0.28908 0.35645 0.00000 Uiso 1.00 C13 C 0.38187 0.06346 0.44445 0.00000 Uiso 1.00 C14 C 0.43608 -0.01041 0.54437 0.00000 Uiso 1.00 O15 O 0.54125 -0.17175 0.69854 0.00000 Uiso 1.00 H16 H 0.78228 0.27526 1.17465 0.00000 Uiso 1.00 H17 H 0.73940 0.61581 1.16876 0.00000 Uiso 1.00 H18 H 0.63747 0.60535 0.96626 0.00000 Uiso 1.00 H19 H 0.61954 -0.09430 0.77914 0.00000 Uiso 1.00 H20 H 0.72074 -0.08211 0.97762 0.00000 Uiso 1.00 H21 H 0.54705 0.43818 0.71862 0.00000 Uiso 1.00 H22 H 0.46470 0.48948 0.47561 0.00000 Uiso 1.00 H23 H 0.36917 0.61606 0.29950 0.00000 Uiso 1.00 H24 H 0.31490 0.34745 0.27763 0.00000 Uiso 1.00 H25 H 0.35822 -0.05415 0.43571 0.00000 Uiso 1.00 H26 H 0.45370 -0.18978 0.61147 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.096 . S C6 H20 1.100 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.098 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\PC\-\5 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PC' _symmetry_Int_Tables_number 7 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 _cell_length_a 18.4531 _cell_length_b 5.2236 _cell_length_c 20.0364 _cell_angle_alpha 90.0000 _cell_angle_beta 165.5440 _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 0.68221 0.14676 0.86092 0.00000 Uiso 1.00 C2 C 0.56271 0.14998 0.69036 0.00000 Uiso 1.00 C3 C 0.64412 0.34010 0.71807 0.00000 Uiso 1.00 C4 C 0.84367 0.52993 0.91308 0.00000 Uiso 1.00 C5 C 0.95530 0.52694 1.07735 0.00000 Uiso 1.00 C6 C 0.87801 0.33783 1.05400 0.00000 Uiso 1.00 N7 N 0.92027 0.71537 0.93420 0.00000 Uiso 1.00 C8 C 1.18050 0.84279 1.15965 0.00000 Uiso 1.00 C9 C 1.18500 1.01610 1.10377 0.00000 Uiso 1.00 C10 C 1.03107 0.96126 0.90787 0.00000 Uiso 1.00 C11 C 1.05131 1.12163 0.87064 0.00000 Uiso 1.00 C12 C 1.22657 1.33969 1.02941 0.00000 Uiso 1.00 C13 C 1.38091 1.39619 1.22518 0.00000 Uiso 1.00 C14 C 1.35951 1.23548 1.26111 0.00000 Uiso 1.00 O15 O 1.38181 0.81053 1.37779 0.00000 Uiso 1.00 H16 H 0.62318 -0.00457 0.84377 0.00000 Uiso 1.00 H17 H 0.40770 0.00113 0.53683 0.00000 Uiso 1.00 H18 H 0.54722 0.33501 0.58161 0.00000 Uiso 1.00 H19 H 1.10819 0.67453 1.23050 0.00000 Uiso 1.00 H20 H 0.97186 0.33757 1.18803 0.00000 Uiso 1.00 H21 H 0.76090 0.75648 0.75912 0.00000 Uiso 1.00 H22 H 0.89586 0.78894 0.78233 0.00000 Uiso 1.00 H23 H 0.93125 1.07614 0.71765 0.00000 Uiso 1.00 H24 H 1.24830 1.46416 1.00491 0.00000 Uiso 1.00 H25 H 1.52003 1.56696 1.35146 0.00000 Uiso 1.00 H26 H 1.48412 1.28549 1.41715 0.00000 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 C2 1.395 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.097 . S N7 C8 1.378 . S N7 H21 1.010 . S C8 C9 1.503 . S C8 O15 1.219 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\12 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.0569 _cell_length_b 9.3604 _cell_length_c 20.8657 _cell_angle_alpha 90.0000 _cell_angle_beta 101.6737 _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 0.06322 0.12540 1.09567 0.00000 Uiso 1.00 C2 C 0.26033 0.22192 1.08492 0.00000 Uiso 1.00 C3 C 0.22141 0.29930 1.02678 0.00000 Uiso 1.00 C4 C -0.01125 0.28331 0.97839 0.00000 Uiso 1.00 C5 C -0.20274 0.18403 0.98944 0.00000 Uiso 1.00 C6 C -0.16822 0.10572 1.04723 0.00000 Uiso 1.00 N7 N -0.04165 0.36369 0.92091 0.00000 Uiso 1.00 C8 C -0.27670 0.40805 0.88019 0.00000 Uiso 1.00 C9 C -0.22247 0.48850 0.82195 0.00000 Uiso 1.00 C10 C 0.00491 0.57603 0.82561 0.00000 Uiso 1.00 C11 C 0.04567 0.65226 0.77124 0.00000 Uiso 1.00 C12 C -0.14024 0.64145 0.71209 0.00000 Uiso 1.00 C13 C -0.36808 0.55504 0.70783 0.00000 Uiso 1.00 C14 C -0.40864 0.47947 0.76241 0.00000 Uiso 1.00 O15 O -0.49856 0.38195 0.89168 0.00000 Uiso 1.00 H16 H 0.08850 0.06581 1.14184 0.00000 Uiso 1.00 H17 H 0.44416 0.23794 1.12257 0.00000 Uiso 1.00 H18 H 0.37968 0.37512 1.02009 0.00000 Uiso 1.00 H19 H -0.38671 0.16417 0.95254 0.00000 Uiso 1.00 H20 H -0.32259 0.02838 1.05465 0.00000 Uiso 1.00 H21 H 0.13528 0.39111 0.90877 0.00000 Uiso 1.00 H22 H 0.15334 0.59096 0.87149 0.00000 Uiso 1.00 H23 H 0.22406 0.72114 0.77482 0.00000 Uiso 1.00 H24 H -0.10866 0.70110 0.66902 0.00000 Uiso 1.00 H25 H -0.51484 0.54852 0.66128 0.00000 Uiso 1.00 H26 H -0.59056 0.41261 0.75766 0.00000 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 C2 1.397 . D C1 C6 1.395 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.100 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.401 . S C10 C11 1.390 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.391 . D C13 H25 1.098 . S C14 H26 1.100 . S data_3D\Atomistic\P21-C\-\13 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 33.3383 _cell_length_b 5.0958 _cell_length_c 28.5819 _cell_angle_alpha 90.0000 _cell_angle_beta 168.4568 _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 0.21981 1.03340 -0.04159 0.00000 Uiso 1.00 C2 C 0.19422 0.83082 -0.03850 0.00000 Uiso 1.00 C3 C 0.31222 0.82243 0.13648 0.00000 Uiso 1.00 C4 C 0.45788 1.01224 0.31185 0.00000 Uiso 1.00 C5 C 0.48375 1.21043 0.30827 0.00000 Uiso 1.00 C6 C 0.36632 1.22358 0.13387 0.00000 Uiso 1.00 N7 N 0.57440 0.99460 0.48559 0.00000 Uiso 1.00 C8 C 0.65836 1.19623 0.60693 0.00000 Uiso 1.00 C9 C 0.77560 1.09859 0.78228 0.00000 Uiso 1.00 C10 C 0.72091 0.87345 0.74488 0.00000 Uiso 1.00 C11 C 0.82835 0.79661 0.90709 0.00000 Uiso 1.00 C12 C 0.99431 0.94225 1.11136 0.00000 Uiso 1.00 C13 C 1.05122 1.16545 1.15141 0.00000 Uiso 1.00 C14 C 0.94180 1.24304 0.98741 0.00000 Uiso 1.00 O15 O 0.63567 1.42576 0.57019 0.00000 Uiso 1.00 H16 H 0.12469 1.04343 -0.18158 0.00000 Uiso 1.00 H17 H 0.08028 0.67919 -0.17492 0.00000 Uiso 1.00 H18 H 0.28729 0.66080 0.13278 0.00000 Uiso 1.00 H19 H 0.59896 1.36189 0.44458 0.00000 Uiso 1.00 H20 H 0.38903 1.38297 0.13447 0.00000 Uiso 1.00 H21 H 0.60017 0.80891 0.52593 0.00000 Uiso 1.00 H22 H 0.59000 0.75425 0.58563 0.00000 Uiso 1.00 H23 H 0.78208 0.62157 0.87398 0.00000 Uiso 1.00 H24 H 1.08001 0.88287 1.24031 0.00000 Uiso 1.00 H25 H 1.18301 1.27938 1.31294 0.00000 Uiso 1.00 H26 H 0.98978 1.42165 1.02388 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.396 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\14 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 12.6508 _cell_length_b 14.9558 _cell_length_c 12.7187 _cell_angle_alpha 90.0000 _cell_angle_beta 156.3201 _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 0.93668 0.39825 0.52780 0.00000 Uiso 1.00 C2 C 0.69973 0.39318 0.36713 0.00000 Uiso 1.00 C3 C 0.65698 0.44891 0.41411 0.00000 Uiso 1.00 C4 C 0.84657 0.50986 0.62075 0.00000 Uiso 1.00 C5 C 1.08091 0.51455 0.77736 0.00000 Uiso 1.00 C6 C 1.12748 0.45970 0.73335 0.00000 Uiso 1.00 N7 N 0.79437 0.56445 0.66004 0.00000 Uiso 1.00 C8 C 0.97103 0.60141 0.89085 0.00000 Uiso 1.00 C9 C 0.84100 0.66532 0.84705 0.00000 Uiso 1.00 C10 C 0.62132 0.71670 0.61906 0.00000 Uiso 1.00 C11 C 0.51304 0.77718 0.59144 0.00000 Uiso 1.00 C12 C 0.62123 0.78679 0.79032 0.00000 Uiso 1.00 C13 C 0.84068 0.73611 1.01880 0.00000 Uiso 1.00 C14 C 0.94905 0.67641 1.04586 0.00000 Uiso 1.00 O15 O 1.20444 0.58250 1.10272 0.00000 Uiso 1.00 H16 H 0.97304 0.35518 0.49255 0.00000 Uiso 1.00 H17 H 0.54628 0.34579 0.20305 0.00000 Uiso 1.00 H18 H 0.46818 0.44269 0.28358 0.00000 Uiso 1.00 H19 H 1.23585 0.56206 0.94025 0.00000 Uiso 1.00 H20 H 1.31339 0.46477 0.85898 0.00000 Uiso 1.00 H21 H 0.60056 0.57608 0.49513 0.00000 Uiso 1.00 H22 H 0.53047 0.71243 0.45811 0.00000 Uiso 1.00 H23 H 0.34181 0.81775 0.41289 0.00000 Uiso 1.00 H24 H 0.53427 0.83423 0.76704 0.00000 Uiso 1.00 H25 H 0.92853 0.74329 1.17740 0.00000 Uiso 1.00 H26 H 1.12254 0.63783 1.22814 0.00000 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 C2 1.395 . D C1 C6 1.395 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.096 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.100 . S C14 H26 1.098 . S data_3D\Atomistic\C2-C\-\4 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 25.6613 _cell_length_b 5.0537 _cell_length_c 17.8008 _cell_angle_alpha 90.0000 _cell_angle_beta 122.2120 _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 -0.19794 0.72960 -0.14527 0.00000 Uiso 1.00 C2 C -0.18372 0.52455 -0.08469 0.00000 Uiso 1.00 C3 C -0.12557 0.51351 -0.00721 0.00000 Uiso 1.00 C4 C -0.08086 0.70498 0.01268 0.00000 Uiso 1.00 C5 C -0.09585 0.90764 -0.04873 0.00000 Uiso 1.00 C6 C -0.15352 0.92148 -0.12698 0.00000 Uiso 1.00 N7 N -0.02324 0.68741 0.09159 0.00000 Uiso 1.00 C8 C 0.01278 0.89294 0.14478 0.00000 Uiso 1.00 C9 C 0.07178 0.79736 0.22454 0.00000 Uiso 1.00 C10 C 0.10269 0.57232 0.22214 0.00000 Uiso 1.00 C11 C 0.15778 0.49208 0.29724 0.00000 Uiso 1.00 C12 C 0.18288 0.63586 0.37615 0.00000 Uiso 1.00 C13 C 0.15281 0.86255 0.37896 0.00000 Uiso 1.00 C14 C 0.09784 0.94194 0.30364 0.00000 Uiso 1.00 O15 O -0.00360 1.12296 0.12754 0.00000 Uiso 1.00 H16 H -0.24361 0.74011 -0.20672 0.00000 Uiso 1.00 H17 H -0.21817 0.37214 -0.09798 0.00000 Uiso 1.00 H18 H -0.11577 0.35029 0.03933 0.00000 Uiso 1.00 H19 H -0.06213 1.06208 -0.03667 0.00000 Uiso 1.00 H20 H -0.16385 1.08337 -0.17413 0.00000 Uiso 1.00 H21 H -0.00940 0.50055 0.11354 0.00000 Uiso 1.00 H22 H 0.08524 0.45527 0.16126 0.00000 Uiso 1.00 H23 H 0.18134 0.31408 0.29454 0.00000 Uiso 1.00 H24 H 0.22612 0.57121 0.43562 0.00000 Uiso 1.00 H25 H 0.17193 0.97643 0.44080 0.00000 Uiso 1.00 H26 H 0.07518 1.12088 0.30800 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.397 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.218 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\PCA21\-\3 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.5342 _cell_length_b 5.1706 _cell_length_c 7.6436 _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 0.46655 0.25071 1.00850 0.00000 Uiso 1.00 C2 C 0.49447 0.44821 0.92208 0.00000 Uiso 1.00 C3 C 0.55117 0.44480 0.91619 0.00000 Uiso 1.00 C4 C 0.58138 0.24661 0.99313 0.00000 Uiso 1.00 C5 C 0.55272 0.05038 1.07815 0.00000 Uiso 1.00 C6 C 0.49604 0.05106 1.08672 0.00000 Uiso 1.00 N7 N 0.63830 0.25423 0.98644 0.00000 Uiso 1.00 C8 C 0.67424 0.04949 0.98158 0.00000 Uiso 1.00 C9 C 0.73257 0.13628 0.99027 0.00000 Uiso 1.00 C10 C 0.74889 0.35963 1.07987 0.00000 Uiso 1.00 C11 C 0.80372 0.42727 1.08992 0.00000 Uiso 1.00 C12 C 0.84316 0.27297 1.00928 0.00000 Uiso 1.00 C13 C 0.82728 0.05091 0.91871 0.00000 Uiso 1.00 C14 C 0.77255 -0.01676 0.91064 0.00000 Uiso 1.00 O15 O 0.65890 -0.17423 0.97036 0.00000 Uiso 1.00 H16 H 0.42191 0.25279 1.01675 0.00000 Uiso 1.00 H17 H 0.47190 0.60646 0.85909 0.00000 Uiso 1.00 H18 H 0.57169 0.60460 0.84808 0.00000 Uiso 1.00 H19 H 0.57408 -0.10989 1.14263 0.00000 Uiso 1.00 H20 H 0.47449 -0.10464 1.15581 0.00000 Uiso 1.00 H21 H 0.65380 0.43509 0.98055 0.00000 Uiso 1.00 H22 H 0.71945 0.48297 1.14892 0.00000 Uiso 1.00 H23 H 0.81614 0.60161 1.16214 0.00000 Uiso 1.00 H24 H 0.88650 0.32416 1.01822 0.00000 Uiso 1.00 H25 H 0.85784 -0.07081 0.85356 0.00000 Uiso 1.00 H26 H 0.76133 -0.19292 0.83889 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\15 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 22.0814 _cell_length_b 8.4300 _cell_length_c 22.3774 _cell_angle_alpha 90.0000 _cell_angle_beta 166.8368 _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 0.59784 0.06728 0.96689 0.00000 Uiso 1.00 C2 C 0.36316 0.04275 0.77338 0.00000 Uiso 1.00 C3 C 0.31749 0.12773 0.78178 0.00000 Uiso 1.00 C4 C 0.50101 0.23698 0.98013 0.00000 Uiso 1.00 C5 C 0.73345 0.26093 1.17074 0.00000 Uiso 1.00 C6 C 0.78304 0.17749 1.16582 0.00000 Uiso 1.00 N7 N 0.44395 0.31768 0.97830 0.00000 Uiso 1.00 C8 C 0.61692 0.36243 1.18903 0.00000 Uiso 1.00 C9 C 0.47219 0.41850 1.10474 0.00000 Uiso 1.00 C10 C 0.22892 0.35311 0.88903 0.00000 Uiso 1.00 C11 C 0.10364 0.40582 0.82042 0.00000 Uiso 1.00 C12 C 0.22020 0.52484 0.96708 0.00000 Uiso 1.00 C13 C 0.46281 0.59078 1.18264 0.00000 Uiso 1.00 C14 C 0.58751 0.53691 1.25087 0.00000 Uiso 1.00 O15 O 0.85756 0.35270 1.41486 0.00000 Uiso 1.00 H16 H 0.63540 0.00147 0.96152 0.00000 Uiso 1.00 H17 H 0.21461 -0.04330 0.61496 0.00000 Uiso 1.00 H18 H 0.13178 0.10548 0.62774 0.00000 Uiso 1.00 H19 H 0.88281 0.34749 1.32905 0.00000 Uiso 1.00 H20 H 0.96704 0.19910 1.31746 0.00000 Uiso 1.00 H21 H 0.24738 0.33543 0.79610 0.00000 Uiso 1.00 H22 H 0.13160 0.25805 0.77002 0.00000 Uiso 1.00 H23 H -0.08795 0.35436 0.64992 0.00000 Uiso 1.00 H24 H 0.12178 0.56644 0.91343 0.00000 Uiso 1.00 H25 H 0.55457 0.68559 1.29748 0.00000 Uiso 1.00 H26 H 0.77769 0.59085 1.42062 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.397 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.376 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21\-\5 _audit_creation_date 2014-10-08 _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 12.7151 _cell_length_b 7.7409 _cell_length_c 5.0678 _cell_angle_alpha 90.0000 _cell_angle_beta 105.9293 _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 -0.27446 0.01832 -0.17166 0.00000 Uiso 1.00 C2 C -0.22515 -0.06867 -0.34766 0.00000 Uiso 1.00 C3 C -0.11161 -0.07543 -0.28668 0.00000 Uiso 1.00 C4 C -0.04465 0.00048 -0.05033 0.00000 Uiso 1.00 C5 C -0.09551 0.08510 0.12415 0.00000 Uiso 1.00 C6 C -0.20877 0.09579 0.06509 0.00000 Uiso 1.00 N7 N 0.06898 -0.00618 0.00055 0.00000 Uiso 1.00 C8 C 0.14654 -0.01498 0.25073 0.00000 Uiso 1.00 C9 C 0.26072 -0.00566 0.22049 0.00000 Uiso 1.00 C10 C 0.28688 0.09435 0.01689 0.00000 Uiso 1.00 C11 C 0.39359 0.10070 -0.00450 0.00000 Uiso 1.00 C12 C 0.47616 0.00658 0.17742 0.00000 Uiso 1.00 C13 C 0.45117 -0.09284 0.38224 0.00000 Uiso 1.00 C14 C 0.34460 -0.09712 0.40407 0.00000 Uiso 1.00 O15 O 0.12196 -0.03076 0.46565 0.00000 Uiso 1.00 H16 H -0.36382 0.02775 -0.21935 0.00000 Uiso 1.00 H17 H -0.27537 -0.13096 -0.53462 0.00000 Uiso 1.00 H18 H -0.07572 -0.14278 -0.43204 0.00000 Uiso 1.00 H19 H -0.04740 0.14852 0.31229 0.00000 Uiso 1.00 H20 H -0.24578 0.16655 0.20459 0.00000 Uiso 1.00 H21 H 0.09549 -0.01087 -0.17002 0.00000 Uiso 1.00 H22 H 0.22480 0.17244 -0.12799 0.00000 Uiso 1.00 H23 H 0.41289 0.17859 -0.16634 0.00000 Uiso 1.00 H24 H 0.56033 0.01165 0.16006 0.00000 Uiso 1.00 H25 H 0.51527 -0.16821 0.52587 0.00000 Uiso 1.00 H26 H 0.32769 -0.17575 0.56798 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.397 . S C5 C6 1.391 . D C5 H19 1.097 . S C6 H20 1.097 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.503 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.100 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\PNA21\-\3 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.6413 _cell_length_b 24.5927 _cell_length_c 5.1706 _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 0.74432 0.53216 0.03293 0.00000 Uiso 1.00 C2 C 0.82917 0.50360 -0.16376 0.00000 Uiso 1.00 C3 C 0.83119 0.44699 -0.15987 0.00000 Uiso 1.00 C4 C 0.75039 0.41756 0.03749 0.00000 Uiso 1.00 C5 C 0.66842 0.44689 0.23405 0.00000 Uiso 1.00 C6 C 0.66407 0.50346 0.23318 0.00000 Uiso 1.00 N7 N 0.75173 0.36075 0.04696 0.00000 Uiso 1.00 C8 C 0.74851 0.32476 -0.15732 0.00000 Uiso 1.00 C9 C 0.75734 0.26663 -0.06957 0.00000 Uiso 1.00 C10 C 0.84715 0.25050 0.15382 0.00000 Uiso 1.00 C11 C 0.85681 0.19585 0.22262 0.00000 Uiso 1.00 C12 C 0.77548 0.15643 0.06950 0.00000 Uiso 1.00 C13 C 0.68454 0.17214 -0.15245 0.00000 Uiso 1.00 C14 C 0.67703 0.22668 -0.22142 0.00000 Uiso 1.00 O15 O 0.73772 0.33988 -0.38137 0.00000 Uiso 1.00 H16 H 0.73957 0.57673 0.03019 0.00000 Uiso 1.00 H17 H 0.89417 0.52567 -0.32168 0.00000 Uiso 1.00 H18 H 0.89963 0.42629 -0.31842 0.00000 Uiso 1.00 H19 H 0.60355 0.42577 0.39496 0.00000 Uiso 1.00 H20 H 0.59686 0.52555 0.38889 0.00000 Uiso 1.00 H21 H 0.74674 0.34536 0.22802 0.00000 Uiso 1.00 H22 H 0.91659 0.27995 0.27625 0.00000 Uiso 1.00 H23 H 0.92915 0.18357 0.39704 0.00000 Uiso 1.00 H24 H 0.78409 0.11322 0.12139 0.00000 Uiso 1.00 H25 H 0.61841 0.14162 -0.27277 0.00000 Uiso 1.00 H26 H 0.60500 0.23778 -0.39748 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.099 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.220 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\16 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 10.8480 _cell_length_b 5.0281 _cell_length_c 24.7637 _cell_angle_alpha 90.0000 _cell_angle_beta 133.8795 _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 1.28942 0.05994 0.69856 0.00000 Uiso 1.00 C2 C 1.25636 -0.14479 0.72516 0.00000 Uiso 1.00 C3 C 1.09857 -0.15812 0.70311 0.00000 Uiso 1.00 C4 C 0.97118 0.03016 0.65504 0.00000 Uiso 1.00 C5 C 1.00619 0.23220 0.62867 0.00000 Uiso 1.00 C6 C 1.16273 0.24869 0.64965 0.00000 Uiso 1.00 N7 N 0.81378 0.00624 0.63359 0.00000 Uiso 1.00 C8 C 0.70274 0.20570 0.61468 0.00000 Uiso 1.00 C9 C 0.54610 0.09857 0.59459 0.00000 Uiso 1.00 C10 C 0.55111 -0.12675 0.62936 0.00000 Uiso 1.00 C11 C 0.40397 -0.21767 0.61029 0.00000 Uiso 1.00 C12 C 0.24905 -0.08389 0.55616 0.00000 Uiso 1.00 C13 C 0.24304 0.14315 0.52187 0.00000 Uiso 1.00 C14 C 0.39046 0.23259 0.54101 0.00000 Uiso 1.00 O15 O 0.73352 0.43931 0.61534 0.00000 Uiso 1.00 H16 H 1.41330 0.07090 0.71542 0.00000 Uiso 1.00 H17 H 1.35437 -0.29568 0.76321 0.00000 Uiso 1.00 H18 H 1.07587 -0.32297 0.72448 0.00000 Uiso 1.00 H19 H 0.90905 0.38196 0.58928 0.00000 Uiso 1.00 H20 H 1.18601 0.40950 0.62756 0.00000 Uiso 1.00 H21 H 0.77834 -0.18351 0.63050 0.00000 Uiso 1.00 H22 H 0.67052 -0.23562 0.67340 0.00000 Uiso 1.00 H23 H 0.40959 -0.39588 0.63765 0.00000 Uiso 1.00 H24 H 0.13265 -0.15628 0.54086 0.00000 Uiso 1.00 H25 H 0.12148 0.24908 0.47914 0.00000 Uiso 1.00 H26 H 0.38189 0.41151 0.51301 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.376 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.391 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\PNA21\-\4 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 16.3176 _cell_length_b 11.5668 _cell_length_c 5.1842 _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 0.79885 0.36415 0.03218 0.00000 Uiso 1.00 C2 C 0.84645 0.32235 0.23549 0.00000 Uiso 1.00 C3 C 0.87101 0.20713 0.23659 0.00000 Uiso 1.00 C4 C 0.84979 0.13108 0.03901 0.00000 Uiso 1.00 C5 C 0.80150 0.17424 -0.16099 0.00000 Uiso 1.00 C6 C 0.77654 0.28929 -0.16697 0.00000 Uiso 1.00 N7 N 0.87586 0.01594 0.05064 0.00000 Uiso 1.00 C8 C 0.89246 -0.05791 -0.15144 0.00000 Uiso 1.00 C9 C 0.91262 -0.17749 -0.05899 0.00000 Uiso 1.00 C10 C 0.95796 -0.19778 0.16586 0.00000 Uiso 1.00 C11 C 0.97655 -0.31007 0.24220 0.00000 Uiso 1.00 C12 C 0.94915 -0.40407 0.09667 0.00000 Uiso 1.00 C13 C 0.90391 -0.38482 -0.12796 0.00000 Uiso 1.00 C14 C 0.88632 -0.27244 -0.20458 0.00000 Uiso 1.00 O15 O 0.88883 -0.02699 -0.37593 0.00000 Uiso 1.00 H16 H 0.77849 0.45464 0.02971 0.00000 Uiso 1.00 H17 H 0.86454 0.37989 0.39443 0.00000 Uiso 1.00 H18 H 0.90815 0.17715 0.39980 0.00000 Uiso 1.00 H19 H 0.78126 0.11862 -0.32014 0.00000 Uiso 1.00 H20 H 0.73875 0.32069 -0.32764 0.00000 Uiso 1.00 H21 H 0.88317 -0.01424 0.23231 0.00000 Uiso 1.00 H22 H 0.98217 -0.12695 0.28473 0.00000 Uiso 1.00 H23 H 1.01299 -0.32464 0.41752 0.00000 Uiso 1.00 H24 H 0.96354 -0.49271 0.15760 0.00000 Uiso 1.00 H25 H 0.88275 -0.45805 -0.24568 0.00000 Uiso 1.00 H26 H 0.85113 -0.26035 -0.38308 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.100 . S C3 C4 1.394 . D C3 H18 1.097 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.100 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\17 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 31.1888 _cell_length_b 5.1134 _cell_length_c 23.5697 _cell_angle_alpha 90.0000 _cell_angle_beta 165.0676 _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 1.32261 0.50095 1.00697 0.00000 Uiso 1.00 C2 C 1.22544 0.30507 0.90730 0.00000 Uiso 1.00 C3 C 1.05349 0.30698 0.68041 0.00000 Uiso 1.00 C4 C 0.97399 0.50168 0.54745 0.00000 Uiso 1.00 C5 C 1.07310 0.69633 0.65022 0.00000 Uiso 1.00 C6 C 1.24520 0.69814 0.87673 0.00000 Uiso 1.00 N7 N 0.80157 0.49069 0.31906 0.00000 Uiso 1.00 C8 C 0.69242 0.69374 0.17018 0.00000 Uiso 1.00 C9 C 0.51819 0.59970 -0.06355 0.00000 Uiso 1.00 C10 C 0.45260 0.37496 -0.12177 0.00000 Uiso 1.00 C11 C 0.28819 0.30136 -0.34139 0.00000 Uiso 1.00 C12 C 0.18710 0.45016 -0.50644 0.00000 Uiso 1.00 C13 C 0.25144 0.67355 -0.45027 0.00000 Uiso 1.00 C14 C 0.41524 0.74729 -0.23086 0.00000 Uiso 1.00 O15 O 0.73625 0.92194 0.22726 0.00000 Uiso 1.00 H16 H 1.45834 0.49874 1.18557 0.00000 Uiso 1.00 H17 H 1.28489 0.14842 1.00782 0.00000 Uiso 1.00 H18 H 0.98131 0.14784 0.60752 0.00000 Uiso 1.00 H19 H 1.01792 0.85128 0.55362 0.00000 Uiso 1.00 H20 H 1.31910 0.85336 0.95113 0.00000 Uiso 1.00 H21 H 0.75703 0.30607 0.26045 0.00000 Uiso 1.00 H22 H 0.52621 0.25334 0.00146 0.00000 Uiso 1.00 H23 H 0.23753 0.12631 -0.38522 0.00000 Uiso 1.00 H24 H 0.05787 0.39128 -0.67971 0.00000 Uiso 1.00 H25 H 0.17301 0.79014 -0.57923 0.00000 Uiso 1.00 H26 H 0.46146 0.92511 -0.19268 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.097 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.096 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.503 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.401 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.100 . S C14 H26 1.099 . S data_3D\Atomistic\P21\-\6 _audit_creation_date 2014-10-08 _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 32.4342 _cell_length_b 5.0586 _cell_length_c 5.2255 _cell_angle_alpha 90.0000 _cell_angle_beta 145.5320 _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 0.43944 0.01105 0.36575 0.00000 Uiso 1.00 C2 C 0.38798 0.21414 0.10031 0.00000 Uiso 1.00 C3 C 0.33423 0.22261 0.01277 0.00000 Uiso 1.00 C4 C 0.32981 0.03185 0.18213 0.00000 Uiso 1.00 C5 C 0.38238 -0.16720 0.45244 0.00000 Uiso 1.00 C6 C 0.43661 -0.17965 0.54408 0.00000 Uiso 1.00 N7 N 0.27463 0.04927 0.08365 0.00000 Uiso 1.00 C8 C 0.23994 -0.15316 0.03314 0.00000 Uiso 1.00 C9 C 0.18043 -0.05472 -0.09808 0.00000 Uiso 1.00 C10 C 0.13851 0.16930 -0.36939 0.00000 Uiso 1.00 C11 C 0.08222 0.24800 -0.49607 0.00000 Uiso 1.00 C12 C 0.06717 0.10418 -0.35098 0.00000 Uiso 1.00 C13 C 0.10826 -0.12044 -0.08323 0.00000 Uiso 1.00 C14 C 0.16417 -0.19842 0.04033 0.00000 Uiso 1.00 O15 O 0.25606 -0.38445 0.08293 0.00000 Uiso 1.00 H16 H 0.48179 0.00188 0.43448 0.00000 Uiso 1.00 H17 H 0.38938 0.36625 -0.04260 0.00000 Uiso 1.00 H18 H 0.29477 0.38540 -0.19752 0.00000 Uiso 1.00 H19 H 0.38271 -0.31964 0.60345 0.00000 Uiso 1.00 H20 H 0.47723 -0.33900 0.75771 0.00000 Uiso 1.00 H21 H 0.25972 0.23671 0.04875 0.00000 Uiso 1.00 H22 H 0.14775 0.28696 -0.49590 0.00000 Uiso 1.00 H23 H 0.04975 0.42436 -0.70867 0.00000 Uiso 1.00 H24 H 0.02348 0.16743 -0.44484 0.00000 Uiso 1.00 H25 H 0.09705 -0.23525 0.03360 0.00000 Uiso 1.00 H26 H 0.19562 -0.37547 0.25269 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.504 . S C8 O15 1.219 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\PNA21\-\5 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 23.8276 _cell_length_b 7.7926 _cell_length_c 5.2162 _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 0.93815 0.41922 0.02785 0.00000 Uiso 1.00 C2 C 0.91103 0.33719 0.23110 0.00000 Uiso 1.00 C3 C 0.85268 0.32814 0.23463 0.00000 Uiso 1.00 C4 C 0.81999 0.39812 0.03928 0.00000 Uiso 1.00 C5 C 0.84782 0.47953 -0.16196 0.00000 Uiso 1.00 C6 C 0.90609 0.49038 -0.16935 0.00000 Uiso 1.00 N7 N 0.76152 0.38888 0.05406 0.00000 Uiso 1.00 C8 C 0.72386 0.38312 -0.14627 0.00000 Uiso 1.00 C9 C 0.66420 0.39501 -0.05574 0.00000 Uiso 1.00 C10 C 0.64873 0.48118 0.16912 0.00000 Uiso 1.00 C11 C 0.59261 0.49226 0.24089 0.00000 Uiso 1.00 C12 C 0.55091 0.41689 0.08998 0.00000 Uiso 1.00 C13 C 0.56581 0.33198 -0.13577 0.00000 Uiso 1.00 C14 C 0.62194 0.32169 -0.20645 0.00000 Uiso 1.00 O15 O 0.73897 0.36771 -0.36850 0.00000 Uiso 1.00 H16 H 0.98408 0.42869 0.02332 0.00000 Uiso 1.00 H17 H 0.93538 0.27987 0.38830 0.00000 Uiso 1.00 H18 H 0.83254 0.26434 0.39817 0.00000 Uiso 1.00 H19 H 0.82435 0.54047 -0.31865 0.00000 Uiso 1.00 H20 H 0.92645 0.55666 -0.32992 0.00000 Uiso 1.00 H21 H 0.74629 0.38543 0.23491 0.00000 Uiso 1.00 H22 H 0.67955 0.54622 0.29239 0.00000 Uiso 1.00 H23 H 0.58126 0.56095 0.41731 0.00000 Uiso 1.00 H24 H 0.50669 0.42481 0.14806 0.00000 Uiso 1.00 H25 H 0.53348 0.27343 -0.25808 0.00000 Uiso 1.00 H26 H 0.63254 0.25483 -0.38524 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.397 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.097 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.220 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.391 . S C10 H22 1.100 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\18 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 8.2080 _cell_length_b 5.0964 _cell_length_c 24.8584 _cell_angle_alpha 90.0000 _cell_angle_beta 67.7186 _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 0.25197 0.03366 0.73702 0.00000 Uiso 1.00 C2 C 0.24228 -0.16789 0.70026 0.00000 Uiso 1.00 C3 C 0.36470 -0.17884 0.64331 0.00000 Uiso 1.00 C4 C 0.49638 0.00981 0.62127 0.00000 Uiso 1.00 C5 C 0.50577 0.20660 0.65900 0.00000 Uiso 1.00 C6 C 0.38608 0.22005 0.71628 0.00000 Uiso 1.00 N7 N 0.61513 -0.00668 0.56344 0.00000 Uiso 1.00 C8 C 0.69812 0.19660 0.52680 0.00000 Uiso 1.00 C9 C 0.82480 0.10072 0.46898 0.00000 Uiso 1.00 C10 C 0.79374 -0.12543 0.44228 0.00000 Uiso 1.00 C11 C 0.91215 -0.20301 0.38781 0.00000 Uiso 1.00 C12 C 1.06445 -0.05655 0.35931 0.00000 Uiso 1.00 C13 C 1.09662 0.16915 0.38550 0.00000 Uiso 1.00 C14 C 0.97741 0.24667 0.43970 0.00000 Uiso 1.00 O15 O 0.66881 0.42564 0.54140 0.00000 Uiso 1.00 H16 H 0.15537 0.04515 0.78188 0.00000 Uiso 1.00 H17 H 0.13824 -0.31719 0.71608 0.00000 Uiso 1.00 H18 H 0.35333 -0.33894 0.61532 0.00000 Uiso 1.00 H19 H 0.60923 0.35661 0.64437 0.00000 Uiso 1.00 H20 H 0.39717 0.37780 0.74487 0.00000 Uiso 1.00 H21 H 0.64495 -0.19212 0.54849 0.00000 Uiso 1.00 H22 H 0.67423 -0.24449 0.46218 0.00000 Uiso 1.00 H23 H 0.88486 -0.37847 0.36693 0.00000 Uiso 1.00 H24 H 1.15853 -0.11706 0.31643 0.00000 Uiso 1.00 H25 H 1.21650 0.28482 0.36343 0.00000 Uiso 1.00 H26 H 1.00673 0.42660 0.45861 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.400 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.395 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\19 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.6630 _cell_length_b 5.0925 _cell_length_c 28.3740 _cell_angle_alpha 90.0000 _cell_angle_beta 60.4847 _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 0.49400 0.00553 0.62612 0.00000 Uiso 1.00 C2 C 0.63209 -0.19561 0.59957 0.00000 Uiso 1.00 C3 C 0.74356 -0.19743 0.54327 0.00000 Uiso 1.00 C4 C 0.72188 -0.00209 0.51209 0.00000 Uiso 1.00 C5 C 0.58214 0.19565 0.53937 0.00000 Uiso 1.00 C6 C 0.46882 0.20146 0.59560 0.00000 Uiso 1.00 N7 N 0.83527 -0.01471 0.45560 0.00000 Uiso 1.00 C8 C 0.89870 0.18755 0.41862 0.00000 Uiso 1.00 C9 C 1.01919 0.09163 0.36123 0.00000 Uiso 1.00 C10 C 1.14200 -0.13121 0.34728 0.00000 Uiso 1.00 C11 C 1.25880 -0.20576 0.29336 0.00000 Uiso 1.00 C12 C 1.25360 -0.05897 0.25248 0.00000 Uiso 1.00 C13 C 1.13056 0.16219 0.26592 0.00000 Uiso 1.00 C14 C 1.01522 0.23645 0.31981 0.00000 Uiso 1.00 O15 O 0.86085 0.41687 0.43217 0.00000 Uiso 1.00 H16 H 0.40687 0.01074 0.67050 0.00000 Uiso 1.00 H17 H 0.65432 -0.35162 0.62286 0.00000 Uiso 1.00 H18 H 0.85122 -0.35827 0.52371 0.00000 Uiso 1.00 H19 H 0.55483 0.35123 0.51706 0.00000 Uiso 1.00 H20 H 0.35979 0.36024 0.61553 0.00000 Uiso 1.00 H21 H 0.86921 -0.20039 0.44142 0.00000 Uiso 1.00 H22 H 1.15453 -0.24908 0.37794 0.00000 Uiso 1.00 H23 H 1.35546 -0.38019 0.28289 0.00000 Uiso 1.00 H24 H 1.34619 -0.11589 0.20986 0.00000 Uiso 1.00 H25 H 1.12522 0.27742 0.23391 0.00000 Uiso 1.00 H26 H 0.92176 0.41322 0.32906 0.00000 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 C2 1.397 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.399 . S C5 C6 1.391 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.504 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\PCA21\-\4 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.8896 _cell_length_b 5.1992 _cell_length_c 23.5801 _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 1.20841 0.25923 1.19197 0.00000 Uiso 1.00 C2 C 1.26898 0.05603 1.15895 0.00000 Uiso 1.00 C3 C 1.23145 0.04677 1.10127 0.00000 Uiso 1.00 C4 C 1.13538 0.23765 1.07498 0.00000 Uiso 1.00 C5 C 1.07498 0.43782 1.10874 0.00000 Uiso 1.00 C6 C 1.11063 0.45071 1.16645 0.00000 Uiso 1.00 N7 N 1.09911 0.22077 1.01708 0.00000 Uiso 1.00 C8 C 1.07715 0.42182 0.97965 0.00000 Uiso 1.00 C9 C 1.02623 0.33121 0.92167 0.00000 Uiso 1.00 C10 C 0.93547 0.10364 0.91235 0.00000 Uiso 1.00 C11 C 0.89023 0.03067 0.85761 0.00000 Uiso 1.00 C12 C 0.93414 0.18404 0.81123 0.00000 Uiso 1.00 C13 C 1.02288 0.41288 0.82009 0.00000 Uiso 1.00 C14 C 1.06800 0.48406 0.87484 0.00000 Uiso 1.00 O15 O 1.10169 0.64511 0.99327 0.00000 Uiso 1.00 H16 H 1.23688 0.26812 1.23751 0.00000 Uiso 1.00 H17 H 1.34628 -0.09662 1.17820 0.00000 Uiso 1.00 H18 H 1.28034 -0.11661 1.07664 0.00000 Uiso 1.00 H19 H 0.99557 0.59049 1.09058 0.00000 Uiso 1.00 H20 H 1.06109 0.61218 1.19142 0.00000 Uiso 1.00 H21 H 1.09098 0.03877 1.00225 0.00000 Uiso 1.00 H22 H 0.89424 -0.02127 0.94733 0.00000 Uiso 1.00 H23 H 0.81817 -0.14748 0.85086 0.00000 Uiso 1.00 H24 H 0.89766 0.12562 0.76820 0.00000 Uiso 1.00 H25 H 1.05714 0.53752 0.78422 0.00000 Uiso 1.00 H26 H 1.13788 0.66467 0.88061 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.393 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.391 . D C5 H19 1.098 . S C6 H20 1.097 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.220 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.097 . S data_3D\Atomistic\P212121\-\4 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 36.4439 _cell_length_b 5.0724 _cell_length_c 5.2503 _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 0.21999 0.12661 -0.13592 0.00000 Uiso 1.00 C2 C 0.19421 -0.07683 -0.13508 0.00000 Uiso 1.00 C3 C 0.16734 -0.08420 0.05292 0.00000 Uiso 1.00 C4 C 0.16524 0.10765 0.24258 0.00000 Uiso 1.00 C5 C 0.19160 0.30705 0.24088 0.00000 Uiso 1.00 C6 C 0.21871 0.31850 0.05439 0.00000 Uiso 1.00 N7 N 0.13766 0.09082 0.42721 0.00000 Uiso 1.00 C8 C 0.12021 0.29287 0.55360 0.00000 Uiso 1.00 C9 C 0.09039 0.19447 0.72718 0.00000 Uiso 1.00 C10 C 0.06930 -0.02937 0.67158 0.00000 Uiso 1.00 C11 C 0.04113 -0.10846 0.83344 0.00000 Uiso 1.00 C12 C 0.03369 0.03482 1.05480 0.00000 Uiso 1.00 C13 C 0.05434 0.25934 1.11101 0.00000 Uiso 1.00 C14 C 0.08231 0.33771 0.94802 0.00000 Uiso 1.00 O15 O 0.12823 0.52358 0.52018 0.00000 Uiso 1.00 H16 H 0.24131 0.13356 -0.28333 0.00000 Uiso 1.00 H17 H 0.19502 -0.23010 -0.28295 0.00000 Uiso 1.00 H18 H 0.14755 -0.24714 0.04705 0.00000 Uiso 1.00 H19 H 0.19178 0.46034 0.38831 0.00000 Uiso 1.00 H20 H 0.23910 0.47785 0.05646 0.00000 Uiso 1.00 H21 H 0.13022 -0.09604 0.46943 0.00000 Uiso 1.00 H22 H 0.07385 -0.14669 0.49844 0.00000 Uiso 1.00 H23 H 0.02481 -0.28470 0.78793 0.00000 Uiso 1.00 H24 H 0.01183 -0.02873 1.18486 0.00000 Uiso 1.00 H25 H 0.04880 0.37377 1.28458 0.00000 Uiso 1.00 H26 H 0.09811 0.51466 0.99847 0.00000 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 C2 1.395 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.097 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.504 . S C8 O15 1.219 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\PCA21\-\5 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.2114 _cell_length_b 5.0935 _cell_length_c 7.8759 _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 0.76508 0.70541 0.95979 0.00000 Uiso 1.00 C2 C 0.79480 0.90999 0.88506 0.00000 Uiso 1.00 C3 C 0.85179 0.92321 0.90653 0.00000 Uiso 1.00 C4 C 0.88064 0.73392 0.99857 0.00000 Uiso 1.00 C5 C 0.85012 0.53436 1.07527 0.00000 Uiso 1.00 C6 C 0.79301 0.51876 1.05731 0.00000 Uiso 1.00 N7 N 0.93811 0.75174 1.01122 0.00000 Uiso 1.00 C8 C 0.97567 0.54862 1.01287 0.00000 Uiso 1.00 C9 C 1.03410 0.64610 1.00692 0.00000 Uiso 1.00 C10 C 1.04945 0.87075 0.91579 0.00000 Uiso 1.00 C11 C 1.10433 0.95154 0.91109 0.00000 Uiso 1.00 C12 C 1.14482 0.80806 0.99678 0.00000 Uiso 1.00 C13 C 1.12999 0.58288 1.08702 0.00000 Uiso 1.00 C14 C 1.07513 0.50305 1.09121 0.00000 Uiso 1.00 O15 O 0.96152 0.31916 1.01809 0.00000 Uiso 1.00 H16 H 0.72018 0.69194 0.94168 0.00000 Uiso 1.00 H17 H 0.77342 1.05946 0.80891 0.00000 Uiso 1.00 H18 H 0.87419 1.08602 0.84632 0.00000 Uiso 1.00 H19 H 0.87067 0.38322 1.15197 0.00000 Uiso 1.00 H20 H 0.77024 0.35816 1.11870 0.00000 Uiso 1.00 H21 H 0.95276 0.93773 1.00856 0.00000 Uiso 1.00 H22 H 1.01943 0.98664 0.84274 0.00000 Uiso 1.00 H23 H 1.11589 1.12858 0.83965 0.00000 Uiso 1.00 H24 H 1.18810 0.87165 0.99313 0.00000 Uiso 1.00 H25 H 1.16147 0.46981 1.15593 0.00000 Uiso 1.00 H26 H 1.06482 0.32378 1.16206 0.00000 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 C2 1.397 . D C1 C6 1.397 . S C1 H16 1.099 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\PNA21\-\6 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.6432 _cell_length_b 24.6853 _cell_length_c 5.0985 _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 -0.26174 0.87494 0.96366 0.00000 Uiso 1.00 C2 C -0.17966 0.84559 0.76473 0.00000 Uiso 1.00 C3 C -0.18740 0.78929 0.76591 0.00000 Uiso 1.00 C4 C -0.27441 0.76079 0.96271 0.00000 Uiso 1.00 C5 C -0.35618 0.79081 1.15919 0.00000 Uiso 1.00 C6 C -0.35043 0.84718 1.16189 0.00000 Uiso 1.00 N7 N -0.27884 0.70422 0.95252 0.00000 Uiso 1.00 C8 C -0.28772 0.66758 1.15559 0.00000 Uiso 1.00 C9 C -0.27419 0.60998 1.06161 0.00000 Uiso 1.00 C10 C -0.17745 0.59537 0.83907 0.00000 Uiso 1.00 C11 C -0.16128 0.54129 0.76598 0.00000 Uiso 1.00 C12 C -0.24243 0.50086 0.91413 0.00000 Uiso 1.00 C13 C -0.34007 0.51494 1.13523 0.00000 Uiso 1.00 C14 C -0.35500 0.56900 1.20788 0.00000 Uiso 1.00 O15 O -0.30191 0.68151 1.38396 0.00000 Uiso 1.00 H16 H -0.25826 0.91937 0.96224 0.00000 Uiso 1.00 H17 H -0.10909 0.86648 0.60677 0.00000 Uiso 1.00 H18 H -0.12120 0.76758 0.60609 0.00000 Uiso 1.00 H19 H -0.42995 0.77066 1.31596 0.00000 Uiso 1.00 H20 H -0.41726 0.86956 1.31901 0.00000 Uiso 1.00 H21 H -0.27227 0.68966 0.76762 0.00000 Uiso 1.00 H22 H -0.10789 0.62560 0.71985 0.00000 Uiso 1.00 H23 H -0.08445 0.53032 0.59159 0.00000 Uiso 1.00 H24 H -0.22919 0.45811 0.85848 0.00000 Uiso 1.00 H25 H -0.40483 0.48329 1.25165 0.00000 Uiso 1.00 H26 H -0.43092 0.57870 1.38466 0.00000 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 C2 1.395 . D C1 C6 1.397 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.504 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\20 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 22.5810 _cell_length_b 5.0972 _cell_length_c 8.5309 _cell_angle_alpha 90.0000 _cell_angle_beta 95.6296 _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 0.44369 0.00393 1.13929 0.00000 Uiso 1.00 C2 C 0.42673 -0.19727 1.03317 0.00000 Uiso 1.00 C3 C 0.36926 -0.20142 0.95748 0.00000 Uiso 1.00 C4 C 0.32777 -0.00717 0.98285 0.00000 Uiso 1.00 C5 C 0.34541 0.19117 1.08985 0.00000 Uiso 1.00 C6 C 0.40249 0.19815 1.16789 0.00000 Uiso 1.00 N7 N 0.27076 -0.02066 0.90313 0.00000 Uiso 1.00 C8 C 0.23277 0.18133 0.85437 0.00000 Uiso 1.00 C9 C 0.17617 0.08040 0.76841 0.00000 Uiso 1.00 C10 C 0.17476 -0.14568 0.67483 0.00000 Uiso 1.00 C11 C 0.12134 -0.23723 0.59975 0.00000 Uiso 1.00 C12 C 0.06834 -0.10351 0.61590 0.00000 Uiso 1.00 C13 C 0.06935 0.12597 0.70570 0.00000 Uiso 1.00 C14 C 0.12294 0.21643 0.78083 0.00000 Uiso 1.00 O15 O 0.24502 0.41057 0.88178 0.00000 Uiso 1.00 H16 H 0.48881 0.00907 1.20027 0.00000 Uiso 1.00 H17 H 0.45842 -0.35256 1.00951 0.00000 Uiso 1.00 H18 H 0.35720 -0.36274 0.87502 0.00000 Uiso 1.00 H19 H 0.31453 0.34752 1.11646 0.00000 Uiso 1.00 H20 H 0.41472 0.35604 1.25256 0.00000 Uiso 1.00 H21 H 0.25741 -0.20622 0.87643 0.00000 Uiso 1.00 H22 H 0.21531 -0.25604 0.65632 0.00000 Uiso 1.00 H23 H 0.12077 -0.41653 0.52835 0.00000 Uiso 1.00 H24 H 0.02637 -0.17928 0.55706 0.00000 Uiso 1.00 H25 H 0.02800 0.23479 0.71706 0.00000 Uiso 1.00 H26 H 0.12252 0.39629 0.85180 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.397 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.218 . D C9 C10 1.400 . D C9 C14 1.401 . S C10 C11 1.390 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.391 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P-1\-\5 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.8754 _cell_length_b 15.9263 _cell_length_c 5.1752 _cell_angle_alpha 112.7599 _cell_angle_beta 90.8183 _cell_angle_gamma 122.3950 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 1.23578 0.36712 1.20317 0.00000 Uiso 1.00 C2 C 1.23102 0.30360 1.33195 0.00000 Uiso 1.00 C3 C 1.08096 0.18747 1.19411 0.00000 Uiso 1.00 C4 C 0.93265 0.13170 0.92818 0.00000 Uiso 1.00 C5 C 0.93857 0.19675 0.80487 0.00000 Uiso 1.00 C6 C 1.08793 0.31277 0.93751 0.00000 Uiso 1.00 N7 N 0.78263 0.01524 0.79894 0.00000 Uiso 1.00 C8 C 0.68464 -0.05898 0.50523 0.00000 Uiso 1.00 C9 C 0.52257 -0.17686 0.45215 0.00000 Uiso 1.00 C10 C 0.40450 -0.20072 0.64618 0.00000 Uiso 1.00 C11 C 0.25182 -0.31149 0.58313 0.00000 Uiso 1.00 C12 C 0.21461 -0.40040 0.32565 0.00000 Uiso 1.00 C13 C 0.33106 -0.37757 0.13005 0.00000 Uiso 1.00 C14 C 0.48309 -0.26667 0.19415 0.00000 Uiso 1.00 O15 O 0.73049 -0.02957 0.31650 0.00000 Uiso 1.00 H16 H 1.35359 0.45868 1.30936 0.00000 Uiso 1.00 H17 H 1.34571 0.34463 1.54102 0.00000 Uiso 1.00 H18 H 1.08230 0.14024 1.30162 0.00000 Uiso 1.00 H19 H 0.82376 0.15783 0.59840 0.00000 Uiso 1.00 H20 H 1.08704 0.36080 0.83263 0.00000 Uiso 1.00 H21 H 0.74958 -0.01635 0.94207 0.00000 Uiso 1.00 H22 H 0.42386 -0.13412 0.84873 0.00000 Uiso 1.00 H23 H 0.16003 -0.32878 0.73703 0.00000 Uiso 1.00 H24 H 0.09332 -0.48762 0.27719 0.00000 Uiso 1.00 H25 H 0.30300 -0.44654 -0.07434 0.00000 Uiso 1.00 H26 H 0.57230 -0.25066 0.03684 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.393 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.391 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\21 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 26.8729 _cell_length_b 5.0981 _cell_length_c 15.2752 _cell_angle_alpha 90.0000 _cell_angle_beta 152.5062 _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 0.24195 0.52791 -0.00582 0.00000 Uiso 1.00 C2 C 0.29033 0.32222 0.02390 0.00000 Uiso 1.00 C3 C 0.40206 0.31202 0.19030 0.00000 Uiso 1.00 C4 C 0.46820 0.50400 0.33008 0.00000 Uiso 1.00 C5 C 0.41825 0.70687 0.29793 0.00000 Uiso 1.00 C6 C 0.30682 0.72080 0.13301 0.00000 Uiso 1.00 N7 N 0.58018 0.48312 0.49643 0.00000 Uiso 1.00 C8 C 0.65619 0.68016 0.61656 0.00000 Uiso 1.00 C9 C 0.76883 0.57674 0.78109 0.00000 Uiso 1.00 C10 C 0.79191 0.35446 0.76649 0.00000 Uiso 1.00 C11 C 0.89784 0.27306 0.91919 0.00000 Uiso 1.00 C12 C 0.98255 0.41195 1.08989 0.00000 Uiso 1.00 C13 C 0.96048 0.63166 1.10701 0.00000 Uiso 1.00 C14 C 0.85457 0.71331 0.95338 0.00000 Uiso 1.00 O15 O 0.63199 0.91047 0.58735 0.00000 Uiso 1.00 H16 H 0.15401 0.53781 -0.13630 0.00000 Uiso 1.00 H17 H 0.24037 0.16746 -0.08314 0.00000 Uiso 1.00 H18 H 0.43763 0.14636 0.20993 0.00000 Uiso 1.00 H19 H 0.46574 0.86031 0.40416 0.00000 Uiso 1.00 H20 H 0.27082 0.88300 0.11402 0.00000 Uiso 1.00 H21 H 0.60650 0.29593 0.53280 0.00000 Uiso 1.00 H22 H 0.72824 0.24227 0.63385 0.00000 Uiso 1.00 H23 H 0.91483 0.09956 0.90519 0.00000 Uiso 1.00 H24 H 1.06627 0.34998 1.21007 0.00000 Uiso 1.00 H25 H 1.02671 0.74035 1.24146 0.00000 Uiso 1.00 H26 H 0.83990 0.88927 0.97028 0.00000 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 C2 1.396 . D C1 C6 1.394 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.097 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.399 . S C5 C6 1.391 . D C5 H19 1.095 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.504 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.401 . S C10 C11 1.392 . S C10 H22 1.100 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\22 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 8.4499 _cell_length_b 5.1102 _cell_length_c 34.0595 _cell_angle_alpha 90.0000 _cell_angle_beta 138.7707 _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 0.86441 1.05794 0.29995 0.00000 Uiso 1.00 C2 C 0.90803 0.85186 0.28213 0.00000 Uiso 1.00 C3 C 0.78341 0.83898 0.22353 0.00000 Uiso 1.00 C4 C 0.61603 1.02870 0.18161 0.00000 Uiso 1.00 C5 C 0.57018 1.22920 0.19983 0.00000 Uiso 1.00 C6 C 0.69179 1.24558 0.25815 0.00000 Uiso 1.00 N7 N 0.49878 1.00880 0.12352 0.00000 Uiso 1.00 C8 C 0.41381 1.20817 0.08428 0.00000 Uiso 1.00 C9 C 0.29043 1.10564 0.02523 0.00000 Uiso 1.00 C10 C 0.37063 0.88232 0.02024 0.00000 Uiso 1.00 C11 C 0.25283 0.79497 -0.03532 0.00000 Uiso 1.00 C12 C 0.05267 0.93005 -0.08681 0.00000 Uiso 1.00 C13 C -0.02712 1.15416 -0.08224 0.00000 Uiso 1.00 C14 C 0.09147 1.24089 -0.02669 0.00000 Uiso 1.00 O15 O 0.43831 1.43800 0.09755 0.00000 Uiso 1.00 H16 H 0.96505 1.07158 0.34635 0.00000 Uiso 1.00 H17 H 1.04189 0.70118 0.31425 0.00000 Uiso 1.00 H18 H 0.82305 0.67523 0.21109 0.00000 Uiso 1.00 H19 H 0.43604 1.38050 0.16839 0.00000 Uiso 1.00 H20 H 0.65253 1.40684 0.27121 0.00000 Uiso 1.00 H21 H 0.47151 0.82275 0.10933 0.00000 Uiso 1.00 H22 H 0.53048 0.77312 0.05953 0.00000 Uiso 1.00 H23 H 0.31773 0.62021 -0.03876 0.00000 Uiso 1.00 H24 H -0.04201 0.86172 -0.13080 0.00000 Uiso 1.00 H25 H -0.18509 1.26070 -0.12259 0.00000 Uiso 1.00 H26 H 0.02398 1.41862 -0.02489 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.393 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\PNA21\-\7 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.9285 _cell_length_b 24.0912 _cell_length_c 5.0867 _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 0.11145 0.26308 0.95585 0.00000 Uiso 1.00 C2 C 0.21369 0.28721 0.76368 0.00000 Uiso 1.00 C3 C 0.24562 0.34400 0.77055 0.00000 Uiso 1.00 C4 C 0.17913 0.37797 0.96686 0.00000 Uiso 1.00 C5 C 0.07890 0.35300 1.15867 0.00000 Uiso 1.00 C6 C 0.04421 0.29636 1.15465 0.00000 Uiso 1.00 N7 N 0.21070 0.43512 0.96004 0.00000 Uiso 1.00 C8 C 0.22023 0.47195 1.16666 0.00000 Uiso 1.00 C9 C 0.26108 0.52984 1.07787 0.00000 Uiso 1.00 C10 C 0.35699 0.54113 0.85292 0.00000 Uiso 1.00 C11 C 0.39598 0.59556 0.78421 0.00000 Uiso 1.00 C12 C 0.33897 0.63969 0.93858 0.00000 Uiso 1.00 C13 C 0.24310 0.62888 1.16306 0.00000 Uiso 1.00 C14 C 0.20594 0.57442 1.23179 0.00000 Uiso 1.00 O15 O 0.19895 0.45760 1.39397 0.00000 Uiso 1.00 H16 H 0.08264 0.21848 0.94986 0.00000 Uiso 1.00 H17 H 0.26766 0.26176 0.60549 0.00000 Uiso 1.00 H18 H 0.32399 0.36185 0.61365 0.00000 Uiso 1.00 H19 H 0.02116 0.37783 1.31572 0.00000 Uiso 1.00 H20 H -0.03714 0.27810 1.30666 0.00000 Uiso 1.00 H21 H 0.22431 0.45010 0.77546 0.00000 Uiso 1.00 H22 H 0.40652 0.50795 0.72656 0.00000 Uiso 1.00 H23 H 0.47144 0.60402 0.60738 0.00000 Uiso 1.00 H24 H 0.36984 0.68258 0.88394 0.00000 Uiso 1.00 H25 H 0.19609 0.66311 1.28549 0.00000 Uiso 1.00 H26 H 0.13211 0.56715 1.41133 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.099 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.400 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P-1\-\6 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.1543 _cell_length_b 9.3964 _cell_length_c 15.0173 _cell_angle_alpha 55.2762 _cell_angle_beta 79.1961 _cell_angle_gamma 55.7426 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 0.58517 0.46046 1.31790 0.00000 Uiso 1.00 C2 C 0.45147 0.42434 1.26647 0.00000 Uiso 1.00 C3 C 0.41231 0.52606 1.15242 0.00000 Uiso 1.00 C4 C 0.50421 0.66437 1.08692 0.00000 Uiso 1.00 C5 C 0.63630 0.69920 1.13964 0.00000 Uiso 1.00 C6 C 0.67757 0.59912 1.25368 0.00000 Uiso 1.00 N7 N 0.45474 0.76558 0.97249 0.00000 Uiso 1.00 C8 C 0.63693 0.82702 0.90077 0.00000 Uiso 1.00 C9 C 0.49313 0.94611 0.78242 0.00000 Uiso 1.00 C10 C 0.16238 1.07178 0.74368 0.00000 Uiso 1.00 C11 C 0.03964 1.18584 0.63231 0.00000 Uiso 1.00 C12 C 0.24590 1.17514 0.55789 0.00000 Uiso 1.00 C13 C 0.57625 1.04928 0.59574 0.00000 Uiso 1.00 C14 C 0.69692 0.93713 0.70691 0.00000 Uiso 1.00 O15 O 0.88587 0.78574 0.93271 0.00000 Uiso 1.00 H16 H 0.61461 0.38240 1.40772 0.00000 Uiso 1.00 H17 H 0.37778 0.31563 1.31536 0.00000 Uiso 1.00 H18 H 0.30537 0.49432 1.11475 0.00000 Uiso 1.00 H19 H 0.70913 0.80864 1.09189 0.00000 Uiso 1.00 H20 H 0.78161 0.62986 1.29300 0.00000 Uiso 1.00 H21 H 0.26626 0.78826 0.94188 0.00000 Uiso 1.00 H22 H -0.00985 1.08850 0.79859 0.00000 Uiso 1.00 H23 H -0.22049 1.28442 0.60290 0.00000 Uiso 1.00 H24 H 0.14855 1.26560 0.47003 0.00000 Uiso 1.00 H25 H 0.74108 1.03855 0.53812 0.00000 Uiso 1.00 H26 H 0.95739 0.84037 0.73469 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.397 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.100 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21\-\7 _audit_creation_date 2014-10-08 _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 8.5499 _cell_length_b 5.0887 _cell_length_c 11.3400 _cell_angle_alpha 90.0000 _cell_angle_beta 82.4249 _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 0.10657 0.98232 0.11056 0.00000 Uiso 1.00 C2 C 0.05231 0.78124 0.18921 0.00000 Uiso 1.00 C3 C 0.09513 0.77719 0.30341 0.00000 Uiso 1.00 C4 C 0.19039 0.97187 0.34289 0.00000 Uiso 1.00 C5 C 0.24414 1.17030 0.26283 0.00000 Uiso 1.00 C6 C 0.20383 1.17745 0.14783 0.00000 Uiso 1.00 N7 N 0.23151 0.95788 0.45812 0.00000 Uiso 1.00 C8 C 0.26672 1.16148 0.53019 0.00000 Uiso 1.00 C9 C 0.30896 1.06616 0.64723 0.00000 Uiso 1.00 C10 C 0.24270 0.84001 0.70398 0.00000 Uiso 1.00 C11 C 0.28238 0.76428 0.81420 0.00000 Uiso 1.00 C12 C 0.38931 0.91314 0.86938 0.00000 Uiso 1.00 C13 C 0.45531 1.13975 0.81386 0.00000 Uiso 1.00 C14 C 0.41502 1.21451 0.70393 0.00000 Uiso 1.00 O15 O 0.26273 1.39056 0.49937 0.00000 Uiso 1.00 H16 H 0.07355 0.98593 0.02024 0.00000 Uiso 1.00 H17 H -0.02370 0.62570 0.16110 0.00000 Uiso 1.00 H18 H 0.05204 0.61441 0.36262 0.00000 Uiso 1.00 H19 H 0.32186 1.32577 0.28854 0.00000 Uiso 1.00 H20 H 0.24843 1.33651 0.08686 0.00000 Uiso 1.00 H21 H 0.23825 0.77214 0.48889 0.00000 Uiso 1.00 H22 H 0.15543 0.71900 0.66577 0.00000 Uiso 1.00 H23 H 0.22975 0.58621 0.85778 0.00000 Uiso 1.00 H24 H 0.42137 0.85193 0.95588 0.00000 Uiso 1.00 H25 H 0.54046 1.25802 0.85560 0.00000 Uiso 1.00 H26 H 0.46845 1.39424 0.66253 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.393 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.393 . D C5 H19 1.097 . S C6 H20 1.100 . S N7 C8 1.377 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.100 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\C2-C\-\5 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 31.1754 _cell_length_b 5.2309 _cell_length_c 22.0437 _cell_angle_alpha 90.0000 _cell_angle_beta 147.7244 _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 0.54071 0.99944 0.97420 0.00000 Uiso 1.00 C2 C 0.54359 0.80158 0.93522 0.00000 Uiso 1.00 C3 C 0.49186 0.80368 0.82381 0.00000 Uiso 1.00 C4 C 0.43714 1.00173 0.74906 0.00000 Uiso 1.00 C5 C 0.43579 1.19906 0.78997 0.00000 Uiso 1.00 C6 C 0.48634 1.19946 0.90072 0.00000 Uiso 1.00 N7 N 0.38448 0.99221 0.63676 0.00000 Uiso 1.00 C8 C 0.34945 1.19285 0.56408 0.00000 Uiso 1.00 C9 C 0.28958 1.10263 0.44623 0.00000 Uiso 1.00 C10 C 0.24491 0.87761 0.39996 0.00000 Uiso 1.00 C11 C 0.18810 0.80638 0.28893 0.00000 Uiso 1.00 C12 C 0.17479 0.95908 0.22206 0.00000 Uiso 1.00 C13 C 0.21902 1.18333 0.26727 0.00000 Uiso 1.00 C14 C 0.27571 1.25353 0.37823 0.00000 Uiso 1.00 O15 O 0.36683 1.41532 0.59493 0.00000 Uiso 1.00 H16 H 0.58042 0.99669 1.06145 0.00000 Uiso 1.00 H17 H 0.58586 0.64260 0.99165 0.00000 Uiso 1.00 H18 H 0.49521 0.64193 0.79609 0.00000 Uiso 1.00 H19 H 0.39313 1.35775 0.73449 0.00000 Uiso 1.00 H20 H 0.48280 1.35641 0.92953 0.00000 Uiso 1.00 H21 H 0.37345 0.81308 0.60855 0.00000 Uiso 1.00 H22 H 0.25136 0.75340 0.44756 0.00000 Uiso 1.00 H23 H 0.15299 0.63058 0.25324 0.00000 Uiso 1.00 H24 H 0.12973 0.90371 0.13431 0.00000 Uiso 1.00 H25 H 0.20856 1.30440 0.21482 0.00000 Uiso 1.00 H26 H 0.30898 1.43230 0.41102 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.097 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.220 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.098 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.395 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\23 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.6617 _cell_length_b 5.2586 _cell_length_c 27.7539 _cell_angle_alpha 90.0000 _cell_angle_beta 164.4119 _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 0.49174 0.15181 1.05775 0.00000 Uiso 1.00 C2 C 0.53125 0.35549 1.12242 0.00000 Uiso 1.00 C3 C 0.44941 0.35736 1.09851 0.00000 Uiso 1.00 C4 C 0.32830 0.16004 1.01174 0.00000 Uiso 1.00 C5 C 0.28788 -0.04010 0.94561 0.00000 Uiso 1.00 C6 C 0.36870 -0.04664 0.96846 0.00000 Uiso 1.00 N7 N 0.25168 0.17195 0.99302 0.00000 Uiso 1.00 C8 C 0.21059 -0.02706 0.98858 0.00000 Uiso 1.00 C9 C 0.13541 0.06440 0.97222 0.00000 Uiso 1.00 C10 C 0.20393 0.28947 1.05229 0.00000 Uiso 1.00 C11 C 0.13367 0.36247 1.03733 0.00000 Uiso 1.00 C12 C -0.00725 0.21288 0.94117 0.00000 Uiso 1.00 C13 C -0.07618 -0.01238 0.86116 0.00000 Uiso 1.00 C14 C -0.00432 -0.08483 0.87767 0.00000 Uiso 1.00 O15 O 0.23348 -0.24863 0.99643 0.00000 Uiso 1.00 H16 H 0.55590 0.14919 1.07620 0.00000 Uiso 1.00 H17 H 0.62727 0.51425 1.19296 0.00000 Uiso 1.00 H18 H 0.48374 0.52026 1.15122 0.00000 Uiso 1.00 H19 H 0.18970 -0.19825 0.87241 0.00000 Uiso 1.00 H20 H 0.33314 -0.20706 0.91412 0.00000 Uiso 1.00 H21 H 0.23081 0.35105 0.98744 0.00000 Uiso 1.00 H22 H 0.31843 0.41110 1.13325 0.00000 Uiso 1.00 H23 H 0.19030 0.53852 1.10226 0.00000 Uiso 1.00 H24 H -0.06193 0.27143 0.93005 0.00000 Uiso 1.00 H25 H -0.18586 -0.13363 0.78612 0.00000 Uiso 1.00 H26 H -0.05919 -0.26356 0.81505 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.393 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.399 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.097 . S data_3D\Atomistic\P21-C\-\24 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.8105 _cell_length_b 23.9631 _cell_length_c 9.3541 _cell_angle_alpha 90.0000 _cell_angle_beta 146.2289 _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 0.51803 0.56721 0.62806 0.00000 Uiso 1.00 C2 C 0.64332 0.59516 0.83236 0.00000 Uiso 1.00 C3 C 0.64070 0.65319 0.83434 0.00000 Uiso 1.00 C4 C 0.51497 0.68482 0.63659 0.00000 Uiso 1.00 C5 C 0.39260 0.65626 0.43485 0.00000 Uiso 1.00 C6 C 0.39214 0.59818 0.42850 0.00000 Uiso 1.00 N7 N 0.52250 0.74299 0.65035 0.00000 Uiso 1.00 C8 C 0.31567 0.78057 0.45021 0.00000 Uiso 1.00 C9 C 0.41892 0.83976 0.54311 0.00000 Uiso 1.00 C10 C 0.73031 0.85478 0.76742 0.00000 Uiso 1.00 C11 C 0.81548 0.91038 0.84223 0.00000 Uiso 1.00 C12 C 0.59137 0.95205 0.69453 0.00000 Uiso 1.00 C13 C 0.28010 0.93765 0.47021 0.00000 Uiso 1.00 C14 C 0.19661 0.88197 0.39657 0.00000 Uiso 1.00 O15 O 0.07770 0.76572 0.22720 0.00000 Uiso 1.00 H16 H 0.51877 0.52143 0.62488 0.00000 Uiso 1.00 H17 H 0.74337 0.57172 0.99146 0.00000 Uiso 1.00 H18 H 0.74237 0.67396 0.99829 0.00000 Uiso 1.00 H19 H 0.29629 0.67901 0.27638 0.00000 Uiso 1.00 H20 H 0.29408 0.57703 0.26676 0.00000 Uiso 1.00 H21 H 0.70082 0.75811 0.83190 0.00000 Uiso 1.00 H22 H 0.91715 0.82399 0.88788 0.00000 Uiso 1.00 H23 H 1.06070 0.92133 1.01826 0.00000 Uiso 1.00 H24 H 0.66051 0.99590 0.75390 0.00000 Uiso 1.00 H25 H 0.10118 0.97005 0.35146 0.00000 Uiso 1.00 H26 H -0.04943 0.87169 0.21888 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.393 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.397 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.390 . S C10 H22 1.100 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\25 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.0772 _cell_length_b 5.1093 _cell_length_c 37.4772 _cell_angle_alpha 90.0000 _cell_angle_beta 94.8067 _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 1.10850 -1.00030 0.71998 0.00000 Uiso 1.00 C2 C 0.89084 -1.00234 0.69465 0.00000 Uiso 1.00 C3 C 0.86980 -0.81440 0.66771 0.00000 Uiso 1.00 C4 C 1.06187 -0.62171 0.66517 0.00000 Uiso 1.00 C5 C 1.27602 -0.62065 0.69103 0.00000 Uiso 1.00 C6 C 1.30117 -0.80703 0.71819 0.00000 Uiso 1.00 N7 N 1.03036 -0.43640 0.63768 0.00000 Uiso 1.00 C8 C 1.22163 -0.30833 0.62041 0.00000 Uiso 1.00 C9 C 1.10473 -0.13830 0.59040 0.00000 Uiso 1.00 C10 C 0.86729 -0.20124 0.57048 0.00000 Uiso 1.00 C11 C 0.77016 -0.04486 0.54198 0.00000 Uiso 1.00 C12 C 0.90915 0.17807 0.53287 0.00000 Uiso 1.00 C13 C 1.14721 0.24172 0.55236 0.00000 Uiso 1.00 C14 C 1.24280 0.08485 0.58088 0.00000 Uiso 1.00 O15 O 1.45696 -0.33902 0.62864 0.00000 Uiso 1.00 H16 H 1.12620 -1.14780 0.74132 0.00000 Uiso 1.00 H17 H 0.73717 -1.15272 0.69584 0.00000 Uiso 1.00 H18 H 0.69574 -0.82281 0.64826 0.00000 Uiso 1.00 H19 H 1.43030 -0.47057 0.69079 0.00000 Uiso 1.00 H20 H 1.47189 -0.80258 0.73821 0.00000 Uiso 1.00 H21 H 0.83922 -0.39412 0.63024 0.00000 Uiso 1.00 H22 H 0.75319 -0.37713 0.57610 0.00000 Uiso 1.00 H23 H 0.58392 -0.09779 0.52661 0.00000 Uiso 1.00 H24 H 0.83330 0.30098 0.51023 0.00000 Uiso 1.00 H25 H 1.25907 0.41569 0.54526 0.00000 Uiso 1.00 H26 H 1.42989 0.14101 0.59582 0.00000 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 C2 1.395 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.503 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\P21-C\-\26 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 9.4122 _cell_length_b 5.0756 _cell_length_c 21.0410 _cell_angle_alpha 90.0000 _cell_angle_beta 75.0902 _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 0.89467 -0.00686 -0.07520 0.00000 Uiso 1.00 C2 C 0.78857 0.19184 -0.06355 0.00000 Uiso 1.00 C3 C 0.67657 0.19007 -0.00563 0.00000 Uiso 1.00 C4 C 0.66677 -0.00604 0.04171 0.00000 Uiso 1.00 C5 C 0.77507 -0.20063 0.02967 0.00000 Uiso 1.00 C6 C 0.88796 -0.20301 -0.02802 0.00000 Uiso 1.00 N7 N 0.55261 0.00256 0.09931 0.00000 Uiso 1.00 C8 C 0.48197 -0.20489 0.13644 0.00000 Uiso 1.00 C9 C 0.36491 -0.11371 0.19518 0.00000 Uiso 1.00 C10 C 0.27788 0.10886 0.19353 0.00000 Uiso 1.00 C11 C 0.16786 0.18202 0.24864 0.00000 Uiso 1.00 C12 C 0.14458 0.03498 0.30657 0.00000 Uiso 1.00 C13 C 0.23107 -0.18658 0.30879 0.00000 Uiso 1.00 C14 C 0.33929 -0.26071 0.25331 0.00000 Uiso 1.00 O15 O 0.51414 -0.43356 0.12198 0.00000 Uiso 1.00 H16 H 0.98245 -0.00938 -0.12110 0.00000 Uiso 1.00 H17 H 0.79250 0.34858 -0.10003 0.00000 Uiso 1.00 H18 H 0.59420 0.34823 0.00167 0.00000 Uiso 1.00 H19 H 0.77420 -0.35735 0.06573 0.00000 Uiso 1.00 H20 H 0.97224 -0.35794 -0.03643 0.00000 Uiso 1.00 H21 H 0.51877 0.18743 0.11357 0.00000 Uiso 1.00 H22 H 0.29134 0.22870 0.14886 0.00000 Uiso 1.00 H23 H 0.09957 0.35625 0.24674 0.00000 Uiso 1.00 H24 H 0.05841 0.09186 0.35030 0.00000 Uiso 1.00 H25 H 0.21365 -0.30234 0.35428 0.00000 Uiso 1.00 H26 H 0.40451 -0.43773 0.25623 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.376 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\27 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.1682 _cell_length_b 24.2892 _cell_length_c 12.9274 _cell_angle_alpha 90.0000 _cell_angle_beta 143.1858 _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 0.24360 0.27810 0.25016 0.00000 Uiso 1.00 C2 C 0.60412 0.30713 0.33036 0.00000 Uiso 1.00 C3 C 0.59337 0.36439 0.32305 0.00000 Uiso 1.00 C4 C 0.23228 0.39415 0.23942 0.00000 Uiso 1.00 C5 C -0.12616 0.36437 0.15827 0.00000 Uiso 1.00 C6 C -0.12540 0.30708 0.16191 0.00000 Uiso 1.00 N7 N 0.24016 0.45169 0.23845 0.00000 Uiso 1.00 C8 C 0.04267 0.48789 0.24240 0.00000 Uiso 1.00 C9 C 0.14709 0.54673 0.25104 0.00000 Uiso 1.00 C10 C 0.20856 0.56576 0.16953 0.00000 Uiso 1.00 C11 C 0.29173 0.62118 0.17728 0.00000 Uiso 1.00 C12 C 0.31770 0.65839 0.26774 0.00000 Uiso 1.00 C13 C 0.26130 0.63972 0.35089 0.00000 Uiso 1.00 C14 C 0.17432 0.58447 0.34133 0.00000 Uiso 1.00 O15 O -0.17764 0.47239 0.24443 0.00000 Uiso 1.00 H16 H 0.25115 0.23296 0.25692 0.00000 Uiso 1.00 H17 H 0.89666 0.28502 0.39963 0.00000 Uiso 1.00 H18 H 0.88252 0.38603 0.38774 0.00000 Uiso 1.00 H19 H -0.42124 0.38564 0.08833 0.00000 Uiso 1.00 H20 H -0.41451 0.28503 0.09617 0.00000 Uiso 1.00 H21 H 0.44177 0.46719 0.24874 0.00000 Uiso 1.00 H22 H 0.18422 0.53844 0.09434 0.00000 Uiso 1.00 H23 H 0.33554 0.63578 0.11153 0.00000 Uiso 1.00 H24 H 0.38383 0.70207 0.27428 0.00000 Uiso 1.00 H25 H 0.28786 0.66842 0.42474 0.00000 Uiso 1.00 H26 H 0.12826 0.57108 0.40704 0.00000 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 C2 1.397 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P21\-\8 _audit_creation_date 2014-10-08 _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 4.8849 _cell_length_b 19.8286 _cell_length_c 5.0731 _cell_angle_alpha 90.0000 _cell_angle_beta 95.6978 _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 0.19620 -0.18874 0.85438 0.00000 Uiso 1.00 C2 C 0.38965 -0.17961 0.67258 0.00000 Uiso 1.00 C3 C 0.55438 -0.12223 0.68723 0.00000 Uiso 1.00 C4 C 0.53378 -0.07320 0.88138 0.00000 Uiso 1.00 C5 C 0.34165 -0.08360 1.06298 0.00000 Uiso 1.00 C6 C 0.17320 -0.14037 1.05091 0.00000 Uiso 1.00 N7 N 0.69969 -0.01575 0.88435 0.00000 Uiso 1.00 C8 C 0.80954 0.02087 1.09992 0.00000 Uiso 1.00 C9 C 0.97279 0.08028 1.01986 0.00000 Uiso 1.00 C10 C 0.89590 0.11748 0.78965 0.00000 Uiso 1.00 C11 C 1.04866 0.17323 0.72493 0.00000 Uiso 1.00 C12 C 1.28175 0.19253 0.88947 0.00000 Uiso 1.00 C13 C 1.35947 0.15597 1.12018 0.00000 Uiso 1.00 C14 C 1.20536 0.10049 1.18451 0.00000 Uiso 1.00 O15 O 0.77895 0.00446 1.32661 0.00000 Uiso 1.00 H16 H 0.06275 -0.23340 0.84328 0.00000 Uiso 1.00 H17 H 0.41048 -0.21713 0.51661 0.00000 Uiso 1.00 H18 H 0.70367 -0.11636 0.54036 0.00000 Uiso 1.00 H19 H 0.31581 -0.04673 1.21996 0.00000 Uiso 1.00 H20 H 0.02022 -0.14654 1.19419 0.00000 Uiso 1.00 H21 H 0.75529 -0.00297 0.70423 0.00000 Uiso 1.00 H22 H 0.71133 0.10471 0.65728 0.00000 Uiso 1.00 H23 H 0.98680 0.20211 0.54403 0.00000 Uiso 1.00 H24 H 1.40186 0.23675 0.83946 0.00000 Uiso 1.00 H25 H 1.54288 0.17090 1.25006 0.00000 Uiso 1.00 H26 H 1.27137 0.07266 1.36747 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.397 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.100 . S N7 C8 1.376 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\P212121\-\5 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 22.4903 _cell_length_b 5.1591 _cell_length_c 8.4702 _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 0.23210 0.02732 0.72924 0.00000 Uiso 1.00 C2 C 0.19380 -0.17724 0.69289 0.00000 Uiso 1.00 C3 C 0.13707 -0.18373 0.75832 0.00000 Uiso 1.00 C4 C 0.11652 0.01098 0.85831 0.00000 Uiso 1.00 C5 C 0.15572 0.21149 0.89518 0.00000 Uiso 1.00 C6 C 0.21288 0.22115 0.83240 0.00000 Uiso 1.00 N7 N 0.05894 -0.00398 0.92013 0.00000 Uiso 1.00 C8 C 0.02214 0.19783 0.96246 0.00000 Uiso 1.00 C9 C -0.03346 0.10287 1.04133 0.00000 Uiso 1.00 C10 C -0.06278 -0.12339 0.99343 0.00000 Uiso 1.00 C11 C -0.11490 -0.20216 1.06774 0.00000 Uiso 1.00 C12 C -0.13816 -0.05753 1.19262 0.00000 Uiso 1.00 C13 C -0.10932 0.16845 1.24126 0.00000 Uiso 1.00 C14 C -0.05756 0.24761 1.16562 0.00000 Uiso 1.00 O15 O 0.03546 0.42370 0.93946 0.00000 Uiso 1.00 H16 H 0.27679 0.03560 0.67715 0.00000 Uiso 1.00 H17 H 0.20795 -0.33265 0.61244 0.00000 Uiso 1.00 H18 H 0.10823 -0.34780 0.72807 0.00000 Uiso 1.00 H19 H 0.14238 0.36839 0.97513 0.00000 Uiso 1.00 H20 H 0.24251 0.38267 0.86334 0.00000 Uiso 1.00 H21 H 0.04390 -0.18688 0.93650 0.00000 Uiso 1.00 H22 H -0.04694 -0.24116 0.89386 0.00000 Uiso 1.00 H23 H -0.13781 -0.37887 1.02831 0.00000 Uiso 1.00 H24 H -0.17905 -0.12096 1.25193 0.00000 Uiso 1.00 H25 H -0.12757 0.28377 1.33888 0.00000 Uiso 1.00 H26 H -0.03596 0.42696 1.20576 0.00000 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 C2 1.397 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.393 . D C3 H18 1.097 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P212121\-\6 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 16.6725 _cell_length_b 11.4901 _cell_length_c 5.1173 _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 0.55392 0.12647 0.28387 0.00000 Uiso 1.00 C2 C 0.60226 0.17202 0.48143 0.00000 Uiso 1.00 C3 C 0.62463 0.28853 0.47311 0.00000 Uiso 1.00 C4 C 0.60064 0.36221 0.27138 0.00000 Uiso 1.00 C5 C 0.55159 0.31546 0.07702 0.00000 Uiso 1.00 C6 C 0.52842 0.19894 0.08115 0.00000 Uiso 1.00 N7 N 0.62482 0.47880 0.27617 0.00000 Uiso 1.00 C8 C 0.63640 0.55451 0.07088 0.00000 Uiso 1.00 C9 C 0.65849 0.67424 0.16317 0.00000 Uiso 1.00 C10 C 0.70494 0.69337 0.38727 0.00000 Uiso 1.00 C11 C 0.72572 0.80581 0.46211 0.00000 Uiso 1.00 C12 C 0.69983 0.90111 0.31511 0.00000 Uiso 1.00 C13 C 0.65342 0.88302 0.09155 0.00000 Uiso 1.00 C14 C 0.63319 0.77053 0.01701 0.00000 Uiso 1.00 O15 O 0.62817 0.52475 -0.15610 0.00000 Uiso 1.00 H16 H 0.53589 0.03455 0.28917 0.00000 Uiso 1.00 H17 H 0.62255 0.11646 0.64328 0.00000 Uiso 1.00 H18 H 0.66218 0.32164 0.63262 0.00000 Uiso 1.00 H19 H 0.52922 0.36955 -0.08420 0.00000 Uiso 1.00 H20 H 0.48995 0.16381 -0.07443 0.00000 Uiso 1.00 H21 H 0.63294 0.50961 0.45941 0.00000 Uiso 1.00 H22 H 0.72833 0.62153 0.50679 0.00000 Uiso 1.00 H23 H 0.76292 0.81954 0.63680 0.00000 Uiso 1.00 H24 H 0.71617 0.98988 0.37421 0.00000 Uiso 1.00 H25 H 0.63311 0.95736 -0.02638 0.00000 Uiso 1.00 H26 H 0.59649 0.75952 -0.15958 0.00000 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 C2 1.395 . D C1 C6 1.397 . S C1 H16 1.099 . S C2 C3 1.390 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.097 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.401 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\C2-C\-\6 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 25.1674 _cell_length_b 5.1064 _cell_length_c 36.3787 _cell_angle_alpha 90.0000 _cell_angle_beta 155.3257 _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 0.32825 0.01632 0.89482 0.00000 Uiso 1.00 C2 C 0.35169 -0.18887 0.93400 0.00000 Uiso 1.00 C3 C 0.28774 -0.19715 0.92729 0.00000 Uiso 1.00 C4 C 0.20076 -0.00415 0.88279 0.00000 Uiso 1.00 C5 C 0.17825 0.19862 0.84380 0.00000 Uiso 1.00 C6 C 0.24086 0.21075 0.84948 0.00000 Uiso 1.00 N7 N 0.13900 -0.02156 0.87790 0.00000 Uiso 1.00 C8 C 0.10231 0.18142 0.87743 0.00000 Uiso 1.00 C9 C 0.03386 0.08633 0.86806 0.00000 Uiso 1.00 C10 C -0.04219 -0.13895 0.82021 0.00000 Uiso 1.00 C11 C -0.10676 -0.21565 0.81123 0.00000 Uiso 1.00 C12 C -0.09579 -0.06923 0.85040 0.00000 Uiso 1.00 C13 C -0.02058 0.15625 0.89799 0.00000 Uiso 1.00 C14 C 0.04300 0.23272 0.90622 0.00000 Uiso 1.00 O15 O 0.12612 0.40932 0.88516 0.00000 Uiso 1.00 H16 H 0.37690 0.02312 0.89873 0.00000 Uiso 1.00 H17 H 0.41968 -0.34432 0.96960 0.00000 Uiso 1.00 H18 H 0.30794 -0.36097 0.95868 0.00000 Uiso 1.00 H19 H 0.10940 0.35408 0.80685 0.00000 Uiso 1.00 H20 H 0.22000 0.37180 0.81726 0.00000 Uiso 1.00 H21 H 0.12622 -0.20662 0.87906 0.00000 Uiso 1.00 H22 H -0.05602 -0.25743 0.78660 0.00000 Uiso 1.00 H23 H -0.16582 -0.39307 0.77377 0.00000 Uiso 1.00 H24 H -0.14615 -0.13156 0.84368 0.00000 Uiso 1.00 H25 H -0.01012 0.27231 0.92981 0.00000 Uiso 1.00 H26 H 0.10117 0.41144 0.94376 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\28 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 22.9563 _cell_length_b 8.2886 _cell_length_c 23.4574 _cell_angle_alpha 90.0000 _cell_angle_beta 167.3175 _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 1.39889 0.43847 1.21744 0.00000 Uiso 1.00 C2 C 1.18092 0.33749 1.01781 0.00000 Uiso 1.00 C3 C 1.12389 0.28086 1.01784 0.00000 Uiso 1.00 C4 C 1.28103 0.32028 1.21473 0.00000 Uiso 1.00 C5 C 1.49734 0.42184 1.41201 0.00000 Uiso 1.00 C6 C 1.55695 0.48104 1.41485 0.00000 Uiso 1.00 N7 N 1.21682 0.25881 1.20718 0.00000 Uiso 1.00 C8 C 1.39024 0.21239 1.41513 0.00000 Uiso 1.00 C9 C 1.24933 0.15636 1.33335 0.00000 Uiso 1.00 C10 C 1.00056 0.21549 1.11240 0.00000 Uiso 1.00 C11 C 0.88268 0.16300 1.05024 0.00000 Uiso 1.00 C12 C 1.01043 0.04901 1.20648 0.00000 Uiso 1.00 C13 C 1.25835 -0.01074 1.42702 0.00000 Uiso 1.00 C14 C 1.37632 0.04378 1.48972 0.00000 Uiso 1.00 O15 O 1.63020 0.21639 1.63780 0.00000 Uiso 1.00 H16 H 1.44485 0.48457 1.21860 0.00000 Uiso 1.00 H17 H 1.05398 0.30275 0.86058 0.00000 Uiso 1.00 H18 H 0.95110 0.20153 0.85816 0.00000 Uiso 1.00 H19 H 1.62672 0.45756 1.57102 0.00000 Uiso 1.00 H20 H 1.72865 0.56078 1.57267 0.00000 Uiso 1.00 H21 H 1.02074 0.23893 1.02587 0.00000 Uiso 1.00 H22 H 0.89357 0.30673 0.98516 0.00000 Uiso 1.00 H23 H 0.68748 0.21052 0.87639 0.00000 Uiso 1.00 H24 H 0.91640 0.00537 1.15602 0.00000 Uiso 1.00 H25 H 1.35992 -0.10204 1.55006 0.00000 Uiso 1.00 H26 H 1.57183 -0.00492 1.66480 0.00000 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 C2 1.395 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.100 . S C11 C12 1.398 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\PNA21\-\8 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 14.0085 _cell_length_b 13.8821 _cell_length_c 5.0565 _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 0.26527 0.64586 -0.03114 0.00000 Uiso 1.00 C2 C 0.20291 0.63362 0.18171 0.00000 Uiso 1.00 C3 C 0.14967 0.54926 0.20291 0.00000 Uiso 1.00 C4 C 0.15693 0.47558 0.01647 0.00000 Uiso 1.00 C5 C 0.22098 0.48851 -0.19200 0.00000 Uiso 1.00 C6 C 0.27447 0.57250 -0.21798 0.00000 Uiso 1.00 N7 N 0.10200 0.39215 0.04687 0.00000 Uiso 1.00 C8 C 0.06719 0.33260 -0.14863 0.00000 Uiso 1.00 C9 C 0.00874 0.25149 -0.03730 0.00000 Uiso 1.00 C10 C -0.04888 0.26291 0.18708 0.00000 Uiso 1.00 C11 C -0.10289 0.18650 0.28353 0.00000 Uiso 1.00 C12 C -0.10083 0.09745 0.15592 0.00000 Uiso 1.00 C13 C -0.04485 0.08563 -0.07018 0.00000 Uiso 1.00 C14 C 0.00935 0.16201 -0.16525 0.00000 Uiso 1.00 O15 O 0.08397 0.34659 -0.38193 0.00000 Uiso 1.00 H16 H 0.30663 0.71266 -0.05231 0.00000 Uiso 1.00 H17 H 0.19568 0.69078 0.33105 0.00000 Uiso 1.00 H18 H 0.10097 0.54199 0.37218 0.00000 Uiso 1.00 H19 H 0.23198 0.43213 -0.34120 0.00000 Uiso 1.00 H20 H 0.32410 0.58099 -0.38483 0.00000 Uiso 1.00 H21 H 0.08572 0.37568 0.23646 0.00000 Uiso 1.00 H22 H -0.05492 0.33219 0.29096 0.00000 Uiso 1.00 H23 H -0.14713 0.19548 0.46123 0.00000 Uiso 1.00 H24 H -0.14355 0.03715 0.23238 0.00000 Uiso 1.00 H25 H -0.04411 0.01585 -0.17247 0.00000 Uiso 1.00 H26 H 0.05197 0.15017 -0.34474 0.00000 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 C2 1.397 . D C1 C6 1.395 . S C1 H16 1.099 . S C2 C3 1.393 . S C2 H17 1.100 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.396 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.100 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.502 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.395 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P1\-\1 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 11.2906 _cell_length_b 6.5612 _cell_length_c 4.5137 _cell_angle_alpha 129.6635 _cell_angle_beta 103.4887 _cell_angle_gamma 69.5330 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 -0.38657 0.23055 -0.49351 0.00000 Uiso 1.00 C2 C -0.30672 0.39817 -0.34836 0.00000 Uiso 1.00 C3 C -0.18997 0.34662 -0.18678 0.00000 Uiso 1.00 C4 C -0.14924 0.12743 -0.17015 0.00000 Uiso 1.00 C5 C -0.23069 -0.03636 -0.31388 0.00000 Uiso 1.00 C6 C -0.34816 0.01267 -0.47406 0.00000 Uiso 1.00 N7 N -0.03155 0.08042 -0.00614 0.00000 Uiso 1.00 C8 C 0.05027 -0.17110 -0.12386 0.00000 Uiso 1.00 C9 C 0.16186 -0.14287 0.14485 0.00000 Uiso 1.00 C10 C 0.15487 0.07798 0.53839 0.00000 Uiso 1.00 C11 C 0.25867 0.09300 0.78171 0.00000 Uiso 1.00 C12 C 0.37235 -0.11232 0.63537 0.00000 Uiso 1.00 C13 C 0.38108 -0.33237 0.24282 0.00000 Uiso 1.00 C14 C 0.27654 -0.34716 0.00174 0.00000 Uiso 1.00 O15 O 0.03094 -0.38627 -0.41679 0.00000 Uiso 1.00 H16 H -0.47922 0.27107 -0.61857 0.00000 Uiso 1.00 H17 H -0.33583 0.57004 -0.36241 0.00000 Uiso 1.00 H18 H -0.13010 0.48427 -0.07252 0.00000 Uiso 1.00 H19 H -0.20348 -0.20802 -0.30022 0.00000 Uiso 1.00 H20 H -0.41001 -0.12079 -0.58695 0.00000 Uiso 1.00 H21 H -0.00339 0.25078 0.21425 0.00000 Uiso 1.00 H22 H 0.06764 0.24338 0.67100 0.00000 Uiso 1.00 H23 H 0.25028 0.26695 1.08996 0.00000 Uiso 1.00 H24 H 0.45383 -0.10190 0.82862 0.00000 Uiso 1.00 H25 H 0.47012 -0.49489 0.12478 0.00000 Uiso 1.00 H26 H 0.28640 -0.52441 -0.30451 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.401 . S C10 C11 1.390 . S C10 H22 1.097 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\29 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 23.0181 _cell_length_b 5.0928 _cell_length_c 31.4500 _cell_angle_alpha 90.0000 _cell_angle_beta 164.6544 _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 1.95581 0.51037 1.41010 0.00000 Uiso 1.00 C2 C 1.87283 0.70958 1.32558 0.00000 Uiso 1.00 C3 C 1.65218 0.70820 1.15836 0.00000 Uiso 1.00 C4 C 1.50958 0.51131 1.07134 0.00000 Uiso 1.00 C5 C 1.59525 0.31532 1.15795 0.00000 Uiso 1.00 C6 C 1.81527 0.31270 1.32522 0.00000 Uiso 1.00 N7 N 1.28829 0.52059 0.90335 0.00000 Uiso 1.00 C8 C 1.14417 0.31494 0.79616 0.00000 Uiso 1.00 C9 C 0.91858 0.40633 0.62468 0.00000 Uiso 1.00 C10 C 0.88238 0.63046 0.57428 0.00000 Uiso 1.00 C11 C 0.67052 0.70208 0.41293 0.00000 Uiso 1.00 C12 C 0.49116 0.55157 0.29948 0.00000 Uiso 1.00 C13 C 0.52545 0.32782 0.34846 0.00000 Uiso 1.00 C14 C 0.73756 0.25616 0.50955 0.00000 Uiso 1.00 O15 O 1.19914 0.08675 0.83976 0.00000 Uiso 1.00 H16 H 2.13014 0.50814 1.54196 0.00000 Uiso 1.00 H17 H 1.98127 0.86606 1.39036 0.00000 Uiso 1.00 H18 H 1.59241 0.86778 1.09566 0.00000 Uiso 1.00 H19 H 1.48942 0.15819 1.09552 0.00000 Uiso 1.00 H20 H 1.87763 0.15490 1.38979 0.00000 Uiso 1.00 H21 H 1.23133 0.70511 0.85878 0.00000 Uiso 1.00 H22 H 1.01855 0.75197 0.65863 0.00000 Uiso 1.00 H23 H 0.64386 0.87844 0.37466 0.00000 Uiso 1.00 H24 H 0.32397 0.60840 0.17231 0.00000 Uiso 1.00 H25 H 0.38568 0.20935 0.26073 0.00000 Uiso 1.00 H26 H 0.75985 0.07772 0.54447 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.100 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\30 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 12.4225 _cell_length_b 15.2275 _cell_length_c 5.2350 _cell_angle_alpha 90.0000 _cell_angle_beta 77.9524 _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 0.44037 0.61164 0.51648 0.00000 Uiso 1.00 C2 C 0.38467 0.65716 0.35182 0.00000 Uiso 1.00 C3 C 0.27035 0.66294 0.41526 0.00000 Uiso 1.00 C4 C 0.20888 0.62535 0.64228 0.00000 Uiso 1.00 C5 C 0.26621 0.58152 0.80619 0.00000 Uiso 1.00 C6 C 0.38036 0.57391 0.74548 0.00000 Uiso 1.00 N7 N 0.09401 0.63045 0.69355 0.00000 Uiso 1.00 C8 C 0.02182 0.62971 0.93244 0.00000 Uiso 1.00 C9 C -0.09600 0.62771 0.90510 0.00000 Uiso 1.00 C10 C -0.13027 0.58618 0.69703 0.00000 Uiso 1.00 C11 C -0.24108 0.58502 0.68421 0.00000 Uiso 1.00 C12 C -0.31944 0.62576 0.87816 0.00000 Uiso 1.00 C13 C -0.28610 0.66731 1.08632 0.00000 Uiso 1.00 C14 C -0.17554 0.66746 1.09949 0.00000 Uiso 1.00 O15 O 0.05283 0.63238 1.13847 0.00000 Uiso 1.00 H16 H 0.53030 0.60492 0.46656 0.00000 Uiso 1.00 H17 H 0.43006 0.68803 0.17145 0.00000 Uiso 1.00 H18 H 0.22907 0.69822 0.27968 0.00000 Uiso 1.00 H19 H 0.22216 0.54998 0.98618 0.00000 Uiso 1.00 H20 H 0.42258 0.53773 0.87757 0.00000 Uiso 1.00 H21 H 0.06293 0.63670 0.53072 0.00000 Uiso 1.00 H22 H -0.07257 0.55193 0.54132 0.00000 Uiso 1.00 H23 H -0.26717 0.55168 0.52123 0.00000 Uiso 1.00 H24 H -0.40673 0.62498 0.86742 0.00000 Uiso 1.00 H25 H -0.34669 0.70006 1.23945 0.00000 Uiso 1.00 H26 H -0.15170 0.70032 1.26597 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.098 . S data_3D\Atomistic\PC\-\6 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PC' _symmetry_Int_Tables_number 7 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 _cell_length_a 11.8101 _cell_length_b 5.1918 _cell_length_c 7.9391 _cell_angle_alpha 90.0000 _cell_angle_beta 90.1140 _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 -0.37695 0.73558 0.83808 0.00000 Uiso 1.00 C2 C -0.30855 0.94000 0.78585 0.00000 Uiso 1.00 C3 C -0.19542 0.94957 0.83508 0.00000 Uiso 1.00 C4 C -0.14713 0.75777 0.93485 0.00000 Uiso 1.00 C5 C -0.21689 0.55634 0.98680 0.00000 Uiso 1.00 C6 C -0.33024 0.54286 0.93931 0.00000 Uiso 1.00 N7 N -0.03325 0.77485 0.98192 0.00000 Uiso 1.00 C8 C 0.04092 0.57390 1.00875 0.00000 Uiso 1.00 C9 C 0.15578 0.66567 1.06335 0.00000 Uiso 1.00 C10 C 0.17289 0.89328 1.15455 0.00000 Uiso 1.00 C11 C 0.28155 0.96724 1.20284 0.00000 Uiso 1.00 C12 C 0.37493 0.81475 1.16145 0.00000 Uiso 1.00 C13 C 0.35866 0.58638 1.07188 0.00000 Uiso 1.00 C14 C 0.25004 0.51396 1.02400 0.00000 Uiso 1.00 O15 O 0.01428 0.34994 0.98437 0.00000 Uiso 1.00 H16 H -0.46627 0.72559 0.79981 0.00000 Uiso 1.00 H17 H -0.34295 1.09321 0.70516 0.00000 Uiso 1.00 H18 H -0.14437 1.11379 0.79209 0.00000 Uiso 1.00 H19 H -0.18393 0.40269 1.06828 0.00000 Uiso 1.00 H20 H -0.38198 0.37932 0.98137 0.00000 Uiso 1.00 H21 H -0.00388 0.95713 0.99184 0.00000 Uiso 1.00 H22 H 0.10229 1.01731 1.19372 0.00000 Uiso 1.00 H23 H 0.29384 1.14518 1.27550 0.00000 Uiso 1.00 H24 H 0.46042 0.87244 1.20060 0.00000 Uiso 1.00 H25 H 0.43087 0.46284 1.03949 0.00000 Uiso 1.00 H26 H 0.23967 0.33333 0.95390 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.220 . D C9 C10 1.400 . D C9 C14 1.399 . S C10 C11 1.393 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.097 . S data_3D\Atomistic\P212121\-\7 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 23.8894 _cell_length_b 5.2137 _cell_length_c 7.7833 _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 0.06269 0.27214 0.32905 0.00000 Uiso 1.00 C2 C 0.09386 0.47146 0.25710 0.00000 Uiso 1.00 C3 C 0.15201 0.46811 0.26718 0.00000 Uiso 1.00 C4 C 0.18067 0.26840 0.34746 0.00000 Uiso 1.00 C5 C 0.14880 0.07271 0.42055 0.00000 Uiso 1.00 C6 C 0.09058 0.07200 0.41201 0.00000 Uiso 1.00 N7 N 0.23913 0.27345 0.35339 0.00000 Uiso 1.00 C8 C 0.27582 0.06936 0.35668 0.00000 Uiso 1.00 C9 C 0.33575 0.15535 0.34927 0.00000 Uiso 1.00 C10 C 0.35257 0.37942 0.26446 0.00000 Uiso 1.00 C11 C 0.40886 0.44669 0.25680 0.00000 Uiso 1.00 C12 C 0.44940 0.29180 0.33400 0.00000 Uiso 1.00 C13 C 0.43315 0.06687 0.41777 0.00000 Uiso 1.00 C14 C 0.37684 0.00083 0.42496 0.00000 Uiso 1.00 O15 O 0.26003 -0.15275 0.36457 0.00000 Uiso 1.00 H16 H 0.01684 0.27349 0.32058 0.00000 Uiso 1.00 H17 H 0.07289 0.63106 0.19163 0.00000 Uiso 1.00 H18 H 0.17499 0.62770 0.20767 0.00000 Uiso 1.00 H19 H 0.16902 -0.08743 0.48753 0.00000 Uiso 1.00 H20 H 0.06691 -0.08585 0.47115 0.00000 Uiso 1.00 H21 H 0.25530 0.45250 0.34862 0.00000 Uiso 1.00 H22 H 0.32273 0.50579 0.19814 0.00000 Uiso 1.00 H23 H 0.42125 0.62269 0.18929 0.00000 Uiso 1.00 H24 H 0.49374 0.34666 0.32859 0.00000 Uiso 1.00 H25 H 0.46458 -0.05817 0.47805 0.00000 Uiso 1.00 H26 H 0.36514 -0.17698 0.49155 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.097 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.393 . D C5 H19 1.096 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\31 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 39.1501 _cell_length_b 7.7547 _cell_length_c 43.3093 _cell_angle_alpha 90.0000 _cell_angle_beta 175.7315 _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 2.24259 0.23073 1.52663 0.00000 Uiso 1.00 C2 C 2.23087 0.14849 1.54475 0.00000 Uiso 1.00 C3 C 1.83097 0.15220 1.20183 0.00000 Uiso 1.00 C4 C 1.43516 0.23515 0.83472 0.00000 Uiso 1.00 C5 C 1.45139 0.31367 0.82041 0.00000 Uiso 1.00 C6 C 1.84841 0.31322 1.16043 0.00000 Uiso 1.00 N7 N 1.02942 0.24032 0.48618 0.00000 Uiso 1.00 C8 C 0.98511 0.24611 0.47792 0.00000 Uiso 1.00 C9 C 0.49283 0.25624 0.04408 0.00000 Uiso 1.00 C10 C 0.13690 0.17446 -0.29282 0.00000 Uiso 1.00 C11 C -0.31227 0.18323 -0.68689 0.00000 Uiso 1.00 C12 C -0.41355 0.27517 -0.75131 0.00000 Uiso 1.00 C13 C -0.06168 0.35877 -0.41815 0.00000 Uiso 1.00 C14 C 0.38674 0.34786 -0.02464 0.00000 Uiso 1.00 O15 O 1.31591 0.24790 0.79336 0.00000 Uiso 1.00 H16 H 2.55810 0.23111 1.79721 0.00000 Uiso 1.00 H17 H 2.53492 0.08111 1.82778 0.00000 Uiso 1.00 H18 H 1.83625 0.08607 1.22896 0.00000 Uiso 1.00 H19 H 1.14721 0.37985 0.53701 0.00000 Uiso 1.00 H20 H 1.84973 0.37764 1.13901 0.00000 Uiso 1.00 H21 H 0.74217 0.25152 0.21429 0.00000 Uiso 1.00 H22 H 0.19903 0.09792 -0.25773 0.00000 Uiso 1.00 H23 H -0.58877 0.11742 -0.94874 0.00000 Uiso 1.00 H24 H -0.76794 0.28200 -1.06229 0.00000 Uiso 1.00 H25 H -0.13680 0.43424 -0.46501 0.00000 Uiso 1.00 H26 H 0.65718 0.41358 0.23235 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.096 . S C4 C5 1.394 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.099 . S C6 H20 1.099 . S N7 C8 1.379 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\C2-C\-\7 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 46.3304 _cell_length_b 5.1434 _cell_length_c 47.4392 _cell_angle_alpha 90.0000 _cell_angle_beta 170.0273 _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 0.30642 0.50685 0.08560 0.00000 Uiso 1.00 C2 C 0.39440 0.70651 0.18350 0.00000 Uiso 1.00 C3 C 0.41172 0.70539 0.22935 0.00000 Uiso 1.00 C4 C 0.34438 0.50838 0.18123 0.00000 Uiso 1.00 C5 C 0.25599 0.31159 0.08262 0.00000 Uiso 1.00 C6 C 0.23632 0.30929 0.03453 0.00000 Uiso 1.00 N7 N 0.36549 0.51894 0.23075 0.00000 Uiso 1.00 C8 C 0.37598 0.31800 0.25995 0.00000 Uiso 1.00 C9 C 0.40445 0.41723 0.31670 0.00000 Uiso 1.00 C10 C 0.49536 0.64425 0.40957 0.00000 Uiso 1.00 C11 C 0.51564 0.73368 0.45652 0.00000 Uiso 1.00 C12 C 0.44664 0.59702 0.41272 0.00000 Uiso 1.00 C13 C 0.35946 0.36658 0.32381 0.00000 Uiso 1.00 C14 C 0.33915 0.27846 0.27676 0.00000 Uiso 1.00 O15 O 0.36085 0.09096 0.23854 0.00000 Uiso 1.00 H16 H 0.29130 0.50646 0.04805 0.00000 Uiso 1.00 H17 H 0.44921 0.86580 0.22389 0.00000 Uiso 1.00 H18 H 0.48137 0.86570 0.30611 0.00000 Uiso 1.00 H19 H 0.19770 0.15342 0.03855 0.00000 Uiso 1.00 H20 H 0.16417 0.15272 -0.04484 0.00000 Uiso 1.00 H21 H 0.37879 0.70253 0.25085 0.00000 Uiso 1.00 H22 H 0.55475 0.75700 0.44977 0.00000 Uiso 1.00 H23 H 0.58578 0.91326 0.52791 0.00000 Uiso 1.00 H24 H 0.46268 0.67120 0.44968 0.00000 Uiso 1.00 H25 H 0.30688 0.25514 0.29087 0.00000 Uiso 1.00 H26 H 0.26876 0.09805 0.20559 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.397 . S C5 C6 1.393 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.501 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.390 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.391 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\32 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.1427 _cell_length_b 5.0666 _cell_length_c 38.9831 _cell_angle_alpha 90.0000 _cell_angle_beta 73.7475 _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 -0.75967 0.86162 0.71998 0.00000 Uiso 1.00 C2 C -0.70953 0.65938 0.69466 0.00000 Uiso 1.00 C3 C -0.46523 0.65276 0.66788 0.00000 Uiso 1.00 C4 C -0.26645 0.84466 0.66540 0.00000 Uiso 1.00 C5 C -0.31861 1.04300 0.69123 0.00000 Uiso 1.00 C6 C -0.56169 1.05357 0.71823 0.00000 Uiso 1.00 N7 N -0.02399 0.82874 0.63800 0.00000 Uiso 1.00 C8 C 0.14024 1.03110 0.62086 0.00000 Uiso 1.00 C9 C 0.37497 0.93307 0.59118 0.00000 Uiso 1.00 C10 C 0.35757 0.70816 0.57101 0.00000 Uiso 1.00 C11 C 0.57604 0.62947 0.54285 0.00000 Uiso 1.00 C12 C 0.81645 0.77491 0.53441 0.00000 Uiso 1.00 C13 C 0.83578 1.00011 0.55422 0.00000 Uiso 1.00 C14 C 0.61670 1.07757 0.58230 0.00000 Uiso 1.00 O15 O 0.09146 1.26185 0.62898 0.00000 Uiso 1.00 H16 H -0.95248 0.86923 0.74108 0.00000 Uiso 1.00 H17 H -0.86295 0.50654 0.69562 0.00000 Uiso 1.00 H18 H -0.43374 0.49050 0.64848 0.00000 Uiso 1.00 H19 H -0.16767 1.19619 0.69111 0.00000 Uiso 1.00 H20 H -0.59711 1.21240 0.73819 0.00000 Uiso 1.00 H21 H 0.03339 0.64172 0.63059 0.00000 Uiso 1.00 H22 H 0.17142 0.58983 0.57625 0.00000 Uiso 1.00 H23 H 0.55943 0.45153 0.52744 0.00000 Uiso 1.00 H24 H 0.99059 0.71316 0.51241 0.00000 Uiso 1.00 H25 H 1.02440 1.11555 0.54773 0.00000 Uiso 1.00 H26 H 0.63882 1.25500 0.59747 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.504 . S C8 O15 1.219 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.100 . S C14 H26 1.099 . S data_3D\Atomistic\PNA21\-\9 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 16.1764 _cell_length_b 11.8071 _cell_length_c 5.1405 _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 0.70766 0.32599 1.02336 0.00000 Uiso 1.00 C2 C 0.76029 0.32670 0.80801 0.00000 Uiso 1.00 C3 C 0.81975 0.41134 0.78451 0.00000 Uiso 1.00 C4 C 0.82860 0.49618 0.97097 0.00000 Uiso 1.00 C5 C 0.77348 0.49612 1.17993 0.00000 Uiso 1.00 C6 C 0.71388 0.41202 1.20847 0.00000 Uiso 1.00 N7 N 0.89068 0.57777 0.94269 0.00000 Uiso 1.00 C8 C 0.93340 0.63077 1.14001 0.00000 Uiso 1.00 C9 C 0.98895 0.72246 1.03870 0.00000 Uiso 1.00 C10 C 1.03654 0.70836 0.81361 0.00000 Uiso 1.00 C11 C 1.08862 0.79436 0.72792 0.00000 Uiso 1.00 C12 C 1.09410 0.89589 0.86584 0.00000 Uiso 1.00 C13 C 1.04705 0.91068 1.09107 0.00000 Uiso 1.00 C14 C 0.99504 0.82454 1.17605 0.00000 Uiso 1.00 O15 O 0.92354 0.60560 1.36786 0.00000 Uiso 1.00 H16 H 0.66159 0.25872 1.04799 0.00000 Uiso 1.00 H17 H 0.75605 0.25985 0.65946 0.00000 Uiso 1.00 H18 H 0.86090 0.40865 0.61481 0.00000 Uiso 1.00 H19 H 0.77583 0.56226 1.32989 0.00000 Uiso 1.00 H20 H 0.67198 0.41316 1.37692 0.00000 Uiso 1.00 H21 H 0.90594 0.59670 0.75702 0.00000 Uiso 1.00 H22 H 1.03621 0.62891 0.70236 0.00000 Uiso 1.00 H23 H 1.12558 0.78289 0.55079 0.00000 Uiso 1.00 H24 H 1.13546 0.96343 0.79720 0.00000 Uiso 1.00 H25 H 1.05127 0.99029 1.20102 0.00000 Uiso 1.00 H26 H 0.95937 0.83885 1.35498 0.00000 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 C2 1.397 . D C1 C6 1.395 . S C1 H16 1.096 . S C2 C3 1.392 . S C2 H17 1.100 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.396 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.100 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P212121\-\8 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 11.6521 _cell_length_b 5.1798 _cell_length_c 16.4658 _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 -0.42783 0.85285 0.85987 0.00000 Uiso 1.00 C2 C -0.34930 1.05625 0.85971 0.00000 Uiso 1.00 C3 C -0.26130 1.05998 0.80260 0.00000 Uiso 1.00 C4 C -0.24777 0.86384 0.74545 0.00000 Uiso 1.00 C5 C -0.32806 0.66402 0.74587 0.00000 Uiso 1.00 C6 C -0.41714 0.65675 0.80223 0.00000 Uiso 1.00 N7 N -0.15686 0.87681 0.69009 0.00000 Uiso 1.00 C8 C -0.09744 0.67542 0.65518 0.00000 Uiso 1.00 C9 C -0.00690 0.76866 0.59743 0.00000 Uiso 1.00 C10 C 0.05683 0.99333 0.61174 0.00000 Uiso 1.00 C11 C 0.14286 1.06829 0.55817 0.00000 Uiso 1.00 C12 C 0.16626 0.92060 0.48922 0.00000 Uiso 1.00 C13 C 0.10301 0.69660 0.47410 0.00000 Uiso 1.00 C14 C 0.01724 0.62213 0.52799 0.00000 Uiso 1.00 O15 O -0.11973 0.45024 0.66988 0.00000 Uiso 1.00 H16 H -0.49785 0.84829 0.90442 0.00000 Uiso 1.00 H17 H -0.35646 1.21272 0.90452 0.00000 Uiso 1.00 H18 H -0.20139 1.22325 0.80410 0.00000 Uiso 1.00 H19 H -0.32384 0.50618 0.70148 0.00000 Uiso 1.00 H20 H -0.47916 0.49697 0.80125 0.00000 Uiso 1.00 H21 H -0.13212 1.05892 0.67654 0.00000 Uiso 1.00 H22 H 0.04422 1.11267 0.66618 0.00000 Uiso 1.00 H23 H 0.19313 1.24364 0.57018 0.00000 Uiso 1.00 H24 H 0.23396 0.98228 0.44718 0.00000 Uiso 1.00 H25 H 0.12134 0.57958 0.41990 0.00000 Uiso 1.00 H26 H -0.03114 0.44472 0.51482 0.00000 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 C2 1.395 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.097 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.401 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.097 . S C13 C14 1.391 . D C13 H25 1.100 . S C14 H26 1.100 . S data_3D\Atomistic\P21-C\-\33 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 12.7311 _cell_length_b 15.0266 _cell_length_c 14.5171 _cell_angle_alpha 90.0000 _cell_angle_beta 159.4067 _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 0.03778 0.27558 0.20252 0.00000 Uiso 1.00 C2 C 0.34284 0.27757 0.43336 0.00000 Uiso 1.00 C3 C 0.46167 0.21930 0.46606 0.00000 Uiso 1.00 C4 C 0.28365 0.15765 0.27373 0.00000 Uiso 1.00 C5 C -0.02030 0.15627 0.04507 0.00000 Uiso 1.00 C6 C -0.14427 0.21424 0.00766 0.00000 Uiso 1.00 N7 N 0.41426 0.09893 0.31803 0.00000 Uiso 1.00 C8 C 0.29091 0.06517 0.13716 0.00000 Uiso 1.00 C9 C 0.50259 0.00500 0.26048 0.00000 Uiso 1.00 C10 C 0.71900 -0.04656 0.48303 0.00000 Uiso 1.00 C11 C 0.90391 -0.10331 0.58493 0.00000 Uiso 1.00 C12 C 0.87644 -0.10918 0.46676 0.00000 Uiso 1.00 C13 C 0.66247 -0.05788 0.24570 0.00000 Uiso 1.00 C14 C 0.47684 -0.00187 0.14346 0.00000 Uiso 1.00 O15 O 0.04049 0.08527 -0.09400 0.00000 Uiso 1.00 H16 H -0.05735 0.32105 0.17580 0.00000 Uiso 1.00 H17 H 0.48958 0.32455 0.59000 0.00000 Uiso 1.00 H18 H 0.70259 0.22304 0.65005 0.00000 Uiso 1.00 H19 H -0.17016 0.10858 -0.11169 0.00000 Uiso 1.00 H20 H -0.38435 0.21129 -0.17371 0.00000 Uiso 1.00 H21 H 0.62913 0.08385 0.50897 0.00000 Uiso 1.00 H22 H 0.74590 -0.04624 0.58037 0.00000 Uiso 1.00 H23 H 1.07183 -0.14397 0.75853 0.00000 Uiso 1.00 H24 H 1.01984 -0.15441 0.54484 0.00000 Uiso 1.00 H25 H 0.64020 -0.06243 0.15224 0.00000 Uiso 1.00 H26 H 0.30671 0.03621 -0.03389 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.393 . D C5 H19 1.097 . S C6 H20 1.100 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.395 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\34 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 28.5462 _cell_length_b 5.0553 _cell_length_c 38.9868 _cell_angle_alpha 90.0000 _cell_angle_beta 169.9089 _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 -0.26782 0.50481 -0.10437 0.00000 Uiso 1.00 C2 C -0.24035 0.30402 -0.10891 0.00000 Uiso 1.00 C3 C -0.01563 0.29731 0.03209 0.00000 Uiso 1.00 C4 C 0.18476 0.48806 0.17892 0.00000 Uiso 1.00 C5 C 0.15501 0.68571 0.18213 0.00000 Uiso 1.00 C6 C -0.06760 0.69593 0.04305 0.00000 Uiso 1.00 N7 N 0.40782 0.47177 0.31823 0.00000 Uiso 1.00 C8 C 0.55614 0.67541 0.41147 0.00000 Uiso 1.00 C9 C 0.77993 0.57499 0.55067 0.00000 Uiso 1.00 C10 C 0.75257 0.34941 0.51039 0.00000 Uiso 1.00 C11 C 0.96325 0.26247 0.64191 0.00000 Uiso 1.00 C12 C 1.20508 0.40044 0.81599 0.00000 Uiso 1.00 C13 C 1.23320 0.62839 0.85622 0.00000 Uiso 1.00 C14 C 1.02198 0.71383 0.72435 0.00000 Uiso 1.00 O15 O 0.50541 0.90674 0.38072 0.00000 Uiso 1.00 H16 H -0.44535 0.51177 -0.21582 0.00000 Uiso 1.00 H17 H -0.39609 0.15223 -0.22398 0.00000 Uiso 1.00 H18 H -0.00089 0.13699 0.02377 0.00000 Uiso 1.00 H19 H 0.30807 0.83914 0.29568 0.00000 Uiso 1.00 H20 H -0.08492 0.85429 0.04978 0.00000 Uiso 1.00 H21 H 0.46007 0.28448 0.34970 0.00000 Uiso 1.00 H22 H 0.56466 0.23710 0.37386 0.00000 Uiso 1.00 H23 H 0.94100 0.08316 0.61021 0.00000 Uiso 1.00 H24 H 1.37172 0.32863 0.92029 0.00000 Uiso 1.00 H25 H 1.42234 0.73931 0.99238 0.00000 Uiso 1.00 H26 H 1.04973 0.89345 0.75984 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.100 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.390 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.398 . S C12 H24 1.099 . S C13 C14 1.391 . D C13 H25 1.100 . S C14 H26 1.099 . S data_3D\Atomistic\P-1\-\7 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 12.7014 _cell_length_b 12.3689 _cell_length_c 5.0493 _cell_angle_alpha 117.5130 _cell_angle_beta 107.9021 _cell_angle_gamma 115.8433 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 0.36958 0.75541 1.68428 0.00000 Uiso 1.00 C2 C 0.42832 0.72723 1.49481 0.00000 Uiso 1.00 C3 C 0.39478 0.57791 1.29257 0.00000 Uiso 1.00 C4 C 0.30384 0.45448 1.27471 0.00000 Uiso 1.00 C5 C 0.24579 0.48481 1.46433 0.00000 Uiso 1.00 C6 C 0.27712 0.63262 1.66639 0.00000 Uiso 1.00 N7 N 0.26991 0.30463 1.06087 0.00000 Uiso 1.00 C8 C 0.23715 0.19988 1.11904 0.00000 Uiso 1.00 C9 C 0.19708 0.04527 0.81104 0.00000 Uiso 1.00 C10 C 0.26759 0.04765 0.64546 0.00000 Uiso 1.00 C11 C 0.22929 -0.09763 0.36485 0.00000 Uiso 1.00 C12 C 0.11956 -0.24795 0.24562 0.00000 Uiso 1.00 C13 C 0.05020 -0.25115 0.41306 0.00000 Uiso 1.00 C14 C 0.08873 -0.10563 0.69281 0.00000 Uiso 1.00 O15 O 0.24075 0.23285 1.39128 0.00000 Uiso 1.00 H16 H 0.39431 0.87213 1.84306 0.00000 Uiso 1.00 H17 H 0.50095 0.82261 1.50551 0.00000 Uiso 1.00 H18 H 0.44220 0.55916 1.14505 0.00000 Uiso 1.00 H19 H 0.17061 0.39035 1.45183 0.00000 Uiso 1.00 H20 H 0.22880 0.65205 1.81047 0.00000 Uiso 1.00 H21 H 0.26463 0.26893 0.82866 0.00000 Uiso 1.00 H22 H 0.35664 0.16384 0.73659 0.00000 Uiso 1.00 H23 H 0.28500 -0.09411 0.23600 0.00000 Uiso 1.00 H24 H 0.08799 -0.36349 0.02273 0.00000 Uiso 1.00 H25 H -0.03624 -0.36928 0.31936 0.00000 Uiso 1.00 H26 H 0.03174 -0.11199 0.81827 0.00000 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 C2 1.397 . D C1 C6 1.395 . S C1 H16 1.098 . S C2 C3 1.393 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.100 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.391 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\PNA21\-\10 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 7.7789 _cell_length_b 24.3000 _cell_length_c 5.1695 _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 0.78510 0.72029 0.03955 0.00000 Uiso 1.00 C2 C 0.86677 0.69028 0.23439 0.00000 Uiso 1.00 C3 C 0.85976 0.63305 0.23116 0.00000 Uiso 1.00 C4 C 0.77566 0.60423 0.03534 0.00000 Uiso 1.00 C5 C 0.69632 0.63497 -0.15868 0.00000 Uiso 1.00 C6 C 0.69953 0.69226 -0.15804 0.00000 Uiso 1.00 N7 N 0.76897 0.54668 0.04390 0.00000 Uiso 1.00 C8 C 0.75575 0.51047 -0.16033 0.00000 Uiso 1.00 C9 C 0.73789 0.45192 -0.07238 0.00000 Uiso 1.00 C10 C 0.81649 0.43173 0.15210 0.00000 Uiso 1.00 C11 C 0.80179 0.37644 0.21916 0.00000 Uiso 1.00 C12 C 0.70650 0.34059 0.06408 0.00000 Uiso 1.00 C13 C 0.62588 0.36047 -0.15830 0.00000 Uiso 1.00 C14 C 0.64278 0.41553 -0.22594 0.00000 Uiso 1.00 O15 O 0.75783 0.52574 -0.38498 0.00000 Uiso 1.00 H16 H 0.78689 0.76546 0.04257 0.00000 Uiso 1.00 H17 H 0.93532 0.71149 0.39137 0.00000 Uiso 1.00 H18 H 0.92259 0.61072 0.38963 0.00000 Uiso 1.00 H19 H 0.62572 0.61453 -0.31544 0.00000 Uiso 1.00 H20 H 0.63390 0.71515 -0.31256 0.00000 Uiso 1.00 H21 H 0.76800 0.53130 0.22572 0.00000 Uiso 1.00 H22 H 0.89540 0.45789 0.27817 0.00000 Uiso 1.00 H23 H 0.86602 0.36093 0.39399 0.00000 Uiso 1.00 H24 H 0.69410 0.29704 0.11659 0.00000 Uiso 1.00 H25 H 0.54850 0.33282 -0.27946 0.00000 Uiso 1.00 H26 H 0.57963 0.42983 -0.40390 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.097 . S C4 C5 1.395 . S C4 N7 1.400 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P21\-\9 _audit_creation_date 2014-10-08 _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 12.5719 _cell_length_b 7.7769 _cell_length_c 5.1463 _cell_angle_alpha 90.0000 _cell_angle_beta 76.8702 _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 0.56312 0.01196 0.48814 0.00000 Uiso 1.00 C2 C 0.62075 0.09110 0.65749 0.00000 Uiso 1.00 C3 C 0.73437 0.08474 0.59729 0.00000 Uiso 1.00 C4 C 0.79345 0.00260 0.36900 0.00000 Uiso 1.00 C5 C 0.73438 -0.07742 0.20428 0.00000 Uiso 1.00 C6 C 0.62072 -0.07427 0.26150 0.00000 Uiso 1.00 N7 N 0.90763 0.00130 0.31621 0.00000 Uiso 1.00 C8 C 0.98031 -0.00077 0.07141 0.00000 Uiso 1.00 C9 C 1.09676 0.00031 0.09740 0.00000 Uiso 1.00 C10 C 1.13087 0.08725 0.30253 0.00000 Uiso 1.00 C11 C 1.24051 0.08762 0.31336 0.00000 Uiso 1.00 C12 C 1.31776 0.00084 0.11984 0.00000 Uiso 1.00 C13 C 1.28442 -0.08680 -0.08477 0.00000 Uiso 1.00 C14 C 1.17502 -0.08561 -0.09571 0.00000 Uiso 1.00 O15 O 0.95060 -0.00487 -0.13814 0.00000 Uiso 1.00 H16 H 0.47356 0.01808 0.53277 0.00000 Uiso 1.00 H17 H 0.57695 0.15828 0.83810 0.00000 Uiso 1.00 H18 H 0.77733 0.14837 0.73442 0.00000 Uiso 1.00 H19 H 0.77637 -0.14691 0.02469 0.00000 Uiso 1.00 H20 H 0.57730 -0.13911 0.12645 0.00000 Uiso 1.00 H21 H 0.93796 0.00566 0.48206 0.00000 Uiso 1.00 H22 H 1.07389 0.16070 0.45620 0.00000 Uiso 1.00 H23 H 1.26664 0.15668 0.47439 0.00000 Uiso 1.00 H24 H 1.40415 0.00167 0.12872 0.00000 Uiso 1.00 H25 H 1.34387 -0.15788 -0.23620 0.00000 Uiso 1.00 H26 H 1.15128 -0.15408 -0.26052 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\35 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.0360 _cell_length_b 7.8746 _cell_length_c 25.3112 _cell_angle_alpha 90.0000 _cell_angle_beta 103.7951 _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 0.56782 0.23670 0.11460 0.00000 Uiso 1.00 C2 C 0.39876 0.32087 0.14248 0.00000 Uiso 1.00 C3 C 0.46164 0.31785 0.19909 0.00000 Uiso 1.00 C4 C 0.69182 0.23356 0.22923 0.00000 Uiso 1.00 C5 C 0.85727 0.14943 0.20063 0.00000 Uiso 1.00 C6 C 0.79827 0.15090 0.14405 0.00000 Uiso 1.00 N7 N 0.74479 0.23361 0.28603 0.00000 Uiso 1.00 C8 C 0.99380 0.22519 0.32307 0.00000 Uiso 1.00 C9 C 0.96601 0.23391 0.38079 0.00000 Uiso 1.00 C10 C 0.76214 0.32978 0.39605 0.00000 Uiso 1.00 C11 C 0.75111 0.34067 0.45036 0.00000 Uiso 1.00 C12 C 0.94255 0.25387 0.49027 0.00000 Uiso 1.00 C13 C 1.14500 0.15646 0.47538 0.00000 Uiso 1.00 C14 C 1.15716 0.14803 0.42118 0.00000 Uiso 1.00 O15 O 1.20859 0.21302 0.30921 0.00000 Uiso 1.00 H16 H 0.52010 0.23636 0.07000 0.00000 Uiso 1.00 H17 H 0.21595 0.38866 0.12000 0.00000 Uiso 1.00 H18 H 0.32329 0.38409 0.21985 0.00000 Uiso 1.00 H19 H 1.03861 0.07836 0.22212 0.00000 Uiso 1.00 H20 H 0.93302 0.08466 0.12256 0.00000 Uiso 1.00 H21 H 0.57370 0.24044 0.30028 0.00000 Uiso 1.00 H22 H 0.61001 0.40220 0.36614 0.00000 Uiso 1.00 H23 H 0.59124 0.41748 0.46183 0.00000 Uiso 1.00 H24 H 0.93425 0.26213 0.53318 0.00000 Uiso 1.00 H25 H 1.29427 0.08605 0.50642 0.00000 Uiso 1.00 H26 H 1.32084 0.07256 0.41063 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.097 . S N7 C8 1.377 . S N7 H21 1.012 . S C8 C9 1.502 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.100 . S data_3D\Atomistic\C2-C\-\8 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 34.9889 _cell_length_b 5.2005 _cell_length_c 15.8439 _cell_angle_alpha 90.0000 _cell_angle_beta 136.9940 _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 0.02073 0.24740 -0.10385 0.00000 Uiso 1.00 C2 C 0.05664 0.44702 -0.06928 0.00000 Uiso 1.00 C3 C 0.11212 0.44519 0.04744 0.00000 Uiso 1.00 C4 C 0.13363 0.24723 0.13184 0.00000 Uiso 1.00 C5 C 0.09698 0.05110 0.09610 0.00000 Uiso 1.00 C6 C 0.04131 0.04881 -0.01997 0.00000 Uiso 1.00 N7 N 0.18970 0.25514 0.24816 0.00000 Uiso 1.00 C8 C 0.22464 0.05266 0.32414 0.00000 Uiso 1.00 C9 C 0.28135 0.14156 0.44448 0.00000 Uiso 1.00 C10 C 0.30630 0.36738 0.45459 0.00000 Uiso 1.00 C11 C 0.35992 0.43708 0.56696 0.00000 Uiso 1.00 C12 C 0.38938 0.28283 0.67137 0.00000 Uiso 1.00 C13 C 0.36490 0.05784 0.66256 0.00000 Uiso 1.00 C14 C 0.31140 -0.01134 0.55001 0.00000 Uiso 1.00 O15 O 0.20980 -0.17088 0.29387 0.00000 Uiso 1.00 H16 H -0.02313 0.24758 -0.19581 0.00000 Uiso 1.00 H17 H 0.04144 0.60565 -0.13358 0.00000 Uiso 1.00 H18 H 0.13907 0.60573 0.07171 0.00000 Uiso 1.00 H19 H 0.11109 -0.10705 0.15947 0.00000 Uiso 1.00 H20 H 0.01395 -0.11047 -0.04462 0.00000 Uiso 1.00 H21 H 0.20477 0.43554 0.27947 0.00000 Uiso 1.00 H22 H 0.28565 0.49254 0.37487 0.00000 Uiso 1.00 H23 H 0.37931 0.61307 0.57334 0.00000 Uiso 1.00 H24 H 0.43161 0.33753 0.76005 0.00000 Uiso 1.00 H25 H 0.38786 -0.06363 0.74463 0.00000 Uiso 1.00 H26 H 0.29353 -0.19031 0.54635 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.099 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.097 . S C4 C5 1.394 . S C4 N7 1.400 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.401 . S C10 C11 1.391 . S C10 H22 1.098 . S C11 C12 1.396 . D C11 H23 1.099 . S C12 C13 1.395 . S C12 H24 1.096 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\36 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 8.3407 _cell_length_b 23.1247 _cell_length_c 5.1196 _cell_angle_alpha 90.0000 _cell_angle_beta 88.1307 _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 0.55919 0.68817 0.27959 0.00000 Uiso 1.00 C2 C 0.66195 0.66951 0.47236 0.00000 Uiso 1.00 C3 C 0.71663 0.61266 0.47061 0.00000 Uiso 1.00 C4 C 0.67369 0.57344 0.27836 0.00000 Uiso 1.00 C5 C 0.57200 0.59295 0.08633 0.00000 Uiso 1.00 C6 C 0.51435 0.64947 0.08563 0.00000 Uiso 1.00 N7 N 0.73151 0.51674 0.28583 0.00000 Uiso 1.00 C8 C 0.77527 0.48204 0.07666 0.00000 Uiso 1.00 C9 C 0.83157 0.42353 0.16089 0.00000 Uiso 1.00 C10 C 0.77142 0.39588 0.38696 0.00000 Uiso 1.00 C11 C 0.82458 0.34084 0.45228 0.00000 Uiso 1.00 C12 C 0.93953 0.31275 0.29347 0.00000 Uiso 1.00 C13 C 1.00055 0.34001 0.06804 0.00000 Uiso 1.00 C14 C 0.94570 0.39467 0.00251 0.00000 Uiso 1.00 O15 O 0.76984 0.49885 -0.14854 0.00000 Uiso 1.00 H16 H 0.51252 0.73259 0.28163 0.00000 Uiso 1.00 H17 H 0.69936 0.69917 0.62658 0.00000 Uiso 1.00 H18 H 0.79666 0.59921 0.62572 0.00000 Uiso 1.00 H19 H 0.53412 0.56375 -0.06912 0.00000 Uiso 1.00 H20 H 0.43300 0.66345 -0.06679 0.00000 Uiso 1.00 H21 H 0.75129 0.50200 0.46803 0.00000 Uiso 1.00 H22 H 0.67915 0.41581 0.51606 0.00000 Uiso 1.00 H23 H 0.77694 0.31952 0.63036 0.00000 Uiso 1.00 H24 H 0.98221 0.26955 0.34619 0.00000 Uiso 1.00 H25 H 1.09264 0.31882 -0.05706 0.00000 Uiso 1.00 H26 H 0.99477 0.41491 -0.17712 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\PC\-\7 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PC' _symmetry_Int_Tables_number 7 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 _cell_length_a 10.9554 _cell_length_b 5.0646 _cell_length_c 8.9738 _cell_angle_alpha 90.0000 _cell_angle_beta 101.6412 _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 0.38157 0.24022 0.84510 0.00000 Uiso 1.00 C2 C 0.29718 0.44370 0.79537 0.00000 Uiso 1.00 C3 C 0.18366 0.45120 0.84233 0.00000 Uiso 1.00 C4 C 0.15092 0.25883 0.93827 0.00000 Uiso 1.00 C5 C 0.23691 0.05848 0.98776 0.00000 Uiso 1.00 C6 C 0.35114 0.04731 0.94263 0.00000 Uiso 1.00 N7 N 0.03652 0.27649 0.98412 0.00000 Uiso 1.00 C8 C -0.03625 0.07344 1.01946 0.00000 Uiso 1.00 C9 C -0.15411 0.17143 1.06179 0.00000 Uiso 1.00 C10 C -0.21720 0.39684 0.99640 0.00000 Uiso 1.00 C11 C -0.32859 0.47448 1.03525 0.00000 Uiso 1.00 C12 C -0.37851 0.32836 1.14073 0.00000 Uiso 1.00 C13 C -0.31647 0.10295 1.20635 0.00000 Uiso 1.00 C14 C -0.20568 0.02563 1.16630 0.00000 Uiso 1.00 O15 O -0.00609 -0.15746 1.01446 0.00000 Uiso 1.00 H16 H 0.47103 0.23251 0.80807 0.00000 Uiso 1.00 H17 H 0.31978 0.59752 0.71895 0.00000 Uiso 1.00 H18 H 0.11973 0.61483 0.80148 0.00000 Uiso 1.00 H19 H 0.21696 -0.09530 1.06565 0.00000 Uiso 1.00 H20 H 0.41672 -0.11347 0.98367 0.00000 Uiso 1.00 H21 H 0.00700 0.46420 0.99233 0.00000 Uiso 1.00 H22 H -0.18296 0.51559 0.91083 0.00000 Uiso 1.00 H23 H -0.37757 0.65128 0.98289 0.00000 Uiso 1.00 H24 H -0.46677 0.38916 1.17074 0.00000 Uiso 1.00 H25 H -0.35479 -0.01323 1.28957 0.00000 Uiso 1.00 H26 H -0.15935 -0.15435 1.21791 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.012 . S C8 C9 1.502 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.099 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\P21-C\-\37 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.1582 _cell_length_b 16.4974 _cell_length_c 11.9000 _cell_angle_alpha 90.0000 _cell_angle_beta 104.6714 _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 0.86554 0.29954 0.66954 0.00000 Uiso 1.00 C2 C 1.01623 0.29294 0.58770 0.00000 Uiso 1.00 C3 C 0.96580 0.23006 0.50719 0.00000 Uiso 1.00 C4 C 0.76763 0.17236 0.50617 0.00000 Uiso 1.00 C5 C 0.61979 0.17993 0.58880 0.00000 Uiso 1.00 C6 C 0.66624 0.24242 0.67008 0.00000 Uiso 1.00 N7 N 0.72856 0.10908 0.42548 0.00000 Uiso 1.00 C8 C 0.49240 0.07081 0.37182 0.00000 Uiso 1.00 C9 C 0.52920 0.01136 0.28172 0.00000 Uiso 1.00 C10 C 0.76190 -0.03527 0.29472 0.00000 Uiso 1.00 C11 C 0.78217 -0.09197 0.21072 0.00000 Uiso 1.00 C12 C 0.57174 -0.10205 0.11150 0.00000 Uiso 1.00 C13 C 0.34085 -0.05493 0.09686 0.00000 Uiso 1.00 C14 C 0.31982 0.00065 0.18180 0.00000 Uiso 1.00 O15 O 0.28016 0.08734 0.39377 0.00000 Uiso 1.00 H16 H 0.90435 0.34913 0.73292 0.00000 Uiso 1.00 H17 H 1.17542 0.33705 0.58720 0.00000 Uiso 1.00 H18 H 1.08844 0.22701 0.44404 0.00000 Uiso 1.00 H19 H 0.46320 0.13594 0.59271 0.00000 Uiso 1.00 H20 H 0.54772 0.24613 0.73488 0.00000 Uiso 1.00 H21 H 0.89567 0.09432 0.40042 0.00000 Uiso 1.00 H22 H 0.93060 -0.03104 0.37228 0.00000 Uiso 1.00 H23 H 0.96345 -0.12937 0.22247 0.00000 Uiso 1.00 H24 H 0.58558 -0.14742 0.04573 0.00000 Uiso 1.00 H25 H 0.17504 -0.06242 0.01889 0.00000 Uiso 1.00 H26 H 0.13280 0.03533 0.16876 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.096 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.096 . S C6 H20 1.100 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.098 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.098 . S data_3D\Atomistic\P21-C\-\38 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 8.0853 _cell_length_b 5.0688 _cell_length_c 26.2110 _cell_angle_alpha 90.0000 _cell_angle_beta 115.3828 _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 1.07113 0.06389 0.89173 0.00000 Uiso 1.00 C2 C 1.07359 -0.14326 0.85700 0.00000 Uiso 1.00 C3 C 0.94149 -0.15601 0.80136 0.00000 Uiso 1.00 C4 C 0.80456 0.03431 0.77887 0.00000 Uiso 1.00 C5 C 0.80268 0.23780 0.81441 0.00000 Uiso 1.00 C6 C 0.93409 0.25496 0.87011 0.00000 Uiso 1.00 N7 N 0.67556 0.01343 0.72264 0.00000 Uiso 1.00 C8 C 0.58999 0.21470 0.68531 0.00000 Uiso 1.00 C9 C 0.47791 0.11435 0.62649 0.00000 Uiso 1.00 C10 C 0.52836 -0.10873 0.60490 0.00000 Uiso 1.00 C11 C 0.42539 -0.18895 0.54942 0.00000 Uiso 1.00 C12 C 0.26880 -0.04832 0.51469 0.00000 Uiso 1.00 C13 C 0.21673 0.17397 0.53579 0.00000 Uiso 1.00 C14 C 0.32162 0.25465 0.59107 0.00000 Uiso 1.00 O15 O 0.60908 0.44566 0.69956 0.00000 Uiso 1.00 H16 H 1.17622 0.07595 0.93548 0.00000 Uiso 1.00 H17 H 1.17916 -0.29667 0.87354 0.00000 Uiso 1.00 H18 H 0.94829 -0.32116 0.77512 0.00000 Uiso 1.00 H19 H 0.69650 0.39087 0.79932 0.00000 Uiso 1.00 H20 H 0.92840 0.41825 0.89683 0.00000 Uiso 1.00 H21 H 0.64881 -0.17457 0.70849 0.00000 Uiso 1.00 H22 H 0.65150 -0.22379 0.63042 0.00000 Uiso 1.00 H23 H 0.46719 -0.36363 0.53298 0.00000 Uiso 1.00 H24 H 0.18750 -0.11185 0.47091 0.00000 Uiso 1.00 H25 H 0.09358 0.28569 0.50882 0.00000 Uiso 1.00 H26 H 0.27911 0.43167 0.60653 0.00000 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 C2 1.395 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.097 . S C3 C4 1.394 . D C3 H18 1.100 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.012 . S C8 C9 1.503 . S C8 O15 1.218 . D C9 C10 1.401 . D C9 C14 1.399 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S data_3D\Atomistic\C2-C\-\9 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 39.9300 _cell_length_b 5.1290 _cell_length_c 24.7728 _cell_angle_alpha 90.0000 _cell_angle_beta 157.3314 _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 0.12716 0.24570 0.54107 0.00000 Uiso 1.00 C2 C 0.16739 0.45586 0.62652 0.00000 Uiso 1.00 C3 C 0.16618 0.47298 0.68080 0.00000 Uiso 1.00 C4 C 0.12636 0.28292 0.65332 0.00000 Uiso 1.00 C5 C 0.08537 0.07655 0.56596 0.00000 Uiso 1.00 C6 C 0.08552 0.05631 0.51015 0.00000 Uiso 1.00 N7 N 0.12759 0.30462 0.71141 0.00000 Uiso 1.00 C8 C 0.13535 0.10317 0.75956 0.00000 Uiso 1.00 C9 C 0.12846 0.19473 0.80674 0.00000 Uiso 1.00 C10 C 0.08255 0.41937 0.75346 0.00000 Uiso 1.00 C11 C 0.07481 0.48899 0.79606 0.00000 Uiso 1.00 C12 C 0.11321 0.33573 0.89323 0.00000 Uiso 1.00 C13 C 0.15992 0.11346 0.94817 0.00000 Uiso 1.00 C14 C 0.16696 0.04422 0.90465 0.00000 Uiso 1.00 O15 O 0.14659 -0.12180 0.76190 0.00000 Uiso 1.00 H16 H 0.12798 0.22888 0.49814 0.00000 Uiso 1.00 H17 H 0.20037 0.60640 0.65152 0.00000 Uiso 1.00 H18 H 0.19852 0.64110 0.74767 0.00000 Uiso 1.00 H19 H 0.05205 -0.07679 0.53940 0.00000 Uiso 1.00 H20 H 0.05360 -0.10913 0.44272 0.00000 Uiso 1.00 H21 H 0.12799 0.48921 0.72631 0.00000 Uiso 1.00 H22 H 0.04929 0.54357 0.67431 0.00000 Uiso 1.00 H23 H 0.03828 0.66501 0.75302 0.00000 Uiso 1.00 H24 H 0.10650 0.38767 0.92601 0.00000 Uiso 1.00 H25 H 0.19117 -0.00746 1.02565 0.00000 Uiso 1.00 H26 H 0.20338 -0.13359 0.94911 0.00000 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 C2 1.396 . D C1 C6 1.395 . S C1 H16 1.097 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.098 . S N7 C8 1.380 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.220 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.395 . S C12 H24 1.097 . S C13 C14 1.388 . D C13 H25 1.098 . S C14 H26 1.097 . S data_3D\Atomistic\P21-C\-\39 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 28.0126 _cell_length_b 5.1194 _cell_length_c 8.5908 _cell_angle_alpha 90.0000 _cell_angle_beta 127.8506 _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 0.44230 1.00477 0.23474 0.00000 Uiso 1.00 C2 C 0.40185 0.80499 0.11648 0.00000 Uiso 1.00 C3 C 0.34464 0.80087 0.06930 0.00000 Uiso 1.00 C4 C 0.32594 0.99383 0.13578 0.00000 Uiso 1.00 C5 C 0.36697 1.19159 0.25402 0.00000 Uiso 1.00 C6 C 0.42459 1.19876 0.30409 0.00000 Uiso 1.00 N7 N 0.26834 0.97876 0.08709 0.00000 Uiso 1.00 C8 C 0.23162 1.18061 0.06133 0.00000 Uiso 1.00 C9 C 0.17269 1.08425 0.00875 0.00000 Uiso 1.00 C10 C 0.14419 0.85738 -0.10212 0.00000 Uiso 1.00 C11 C 0.08877 0.78012 -0.15197 0.00000 Uiso 1.00 C12 C 0.06094 0.92719 -0.09101 0.00000 Uiso 1.00 C13 C 0.08865 1.15540 0.01795 0.00000 Uiso 1.00 C14 C 0.14390 1.23221 0.06628 0.00000 Uiso 1.00 O15 O 0.24639 1.40906 0.07869 0.00000 Uiso 1.00 H16 H 0.48755 1.00864 0.27286 0.00000 Uiso 1.00 H17 H 0.41485 0.65130 0.05981 0.00000 Uiso 1.00 H18 H 0.31428 0.63917 -0.02254 0.00000 Uiso 1.00 H19 H 0.35510 1.34575 0.31363 0.00000 Uiso 1.00 H20 H 0.45590 1.35696 0.39805 0.00000 Uiso 1.00 H21 H 0.25379 0.79308 0.07256 0.00000 Uiso 1.00 H22 H 0.16360 0.73632 -0.15645 0.00000 Uiso 1.00 H23 H 0.06718 0.60108 -0.23824 0.00000 Uiso 1.00 H24 H 0.01768 0.86225 -0.12820 0.00000 Uiso 1.00 H25 H 0.06706 1.27420 0.06580 0.00000 Uiso 1.00 H26 H 0.16477 1.41324 0.15084 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.391 . S C2 H17 1.098 . S C3 C4 1.394 . D C3 H18 1.099 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.377 . S N7 H21 1.011 . S C8 C9 1.502 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.399 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.396 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.391 . D C13 H25 1.100 . S C14 H26 1.099 . S data_3D\Atomistic\C2-C\-\10 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'C2/C' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 54.1981 _cell_length_b 5.1626 _cell_length_c 50.6085 _cell_angle_alpha 90.0000 _cell_angle_beta 172.0262 _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 -0.08906 0.50037 0.43863 0.00000 Uiso 1.00 C2 C 0.03396 0.70197 0.57121 0.00000 Uiso 1.00 C3 C 0.15291 0.70624 0.71844 0.00000 Uiso 1.00 C4 C 0.15465 0.51237 0.73947 0.00000 Uiso 1.00 C5 C 0.02980 0.31406 0.60472 0.00000 Uiso 1.00 C6 C -0.09113 0.30652 0.45565 0.00000 Uiso 1.00 N7 N 0.27749 0.52571 0.89045 0.00000 Uiso 1.00 C8 C 0.35344 0.32437 0.98488 0.00000 Uiso 1.00 C9 C 0.47942 0.41910 1.13938 0.00000 Uiso 1.00 C10 C 0.58054 0.64514 1.24379 0.00000 Uiso 1.00 C11 C 0.69575 0.72376 1.38596 0.00000 Uiso 1.00 C12 C 0.71269 0.57762 1.42703 0.00000 Uiso 1.00 C13 C 0.61284 0.35134 1.32409 0.00000 Uiso 1.00 C14 C 0.49860 0.27335 1.18286 0.00000 Uiso 1.00 O15 O 0.31714 0.09826 0.94200 0.00000 Uiso 1.00 H16 H -0.18402 0.49480 0.32145 0.00000 Uiso 1.00 H17 H 0.03715 0.85733 0.55974 0.00000 Uiso 1.00 H18 H 0.24779 0.86767 0.82019 0.00000 Uiso 1.00 H19 H 0.02193 0.15820 0.61106 0.00000 Uiso 1.00 H20 H -0.18871 0.14852 0.35116 0.00000 Uiso 1.00 H21 H 0.31466 0.70875 0.93436 0.00000 Uiso 1.00 H22 H 0.57533 0.76412 1.22028 0.00000 Uiso 1.00 H23 H 0.77467 0.90107 1.46719 0.00000 Uiso 1.00 H24 H 0.80567 0.63975 1.54112 0.00000 Uiso 1.00 H25 H 0.62341 0.23404 1.35333 0.00000 Uiso 1.00 H26 H 0.42220 0.09416 1.10460 0.00000 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 C2 1.396 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.394 . S C4 N7 1.398 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.378 . S N7 H21 1.011 . S C8 C9 1.501 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.098 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.098 . S C14 H26 1.098 . S data_3D\Atomistic\PNA21\-\11 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 5.0753 _cell_length_b 37.3935 _cell_length_c 5.1673 _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 0.12689 0.47032 0.39090 0.00000 Uiso 1.00 C2 C -0.07559 0.44508 0.39011 0.00000 Uiso 1.00 C3 C -0.08107 0.41847 0.57812 0.00000 Uiso 1.00 C4 C 0.11184 0.41615 0.76956 0.00000 Uiso 1.00 C5 C 0.31039 0.44194 0.76944 0.00000 Uiso 1.00 C6 C 0.31989 0.46877 0.58295 0.00000 Uiso 1.00 N7 N 0.09654 0.38893 0.95462 0.00000 Uiso 1.00 C8 C 0.29872 0.37181 1.08190 0.00000 Uiso 1.00 C9 C 0.20069 0.34223 1.25390 0.00000 Uiso 1.00 C10 C -0.02313 0.32190 1.19392 0.00000 Uiso 1.00 C11 C -0.10181 0.29384 1.35295 0.00000 Uiso 1.00 C12 C 0.04158 0.28580 1.57633 0.00000 Uiso 1.00 C13 C 0.26611 0.30571 1.63708 0.00000 Uiso 1.00 C14 C 0.34418 0.33359 1.47668 0.00000 Uiso 1.00 O15 O 0.52911 0.37987 1.04974 0.00000 Uiso 1.00 H16 H 0.13231 0.49142 0.24341 0.00000 Uiso 1.00 H17 H -0.22954 0.44609 0.24077 0.00000 Uiso 1.00 H18 H -0.24341 0.39909 0.57079 0.00000 Uiso 1.00 H19 H 0.46436 0.44189 0.91842 0.00000 Uiso 1.00 H20 H 0.47856 0.48873 0.58638 0.00000 Uiso 1.00 H21 H -0.09007 0.38156 0.99701 0.00000 Uiso 1.00 H22 H -0.14046 0.32693 1.01886 0.00000 Uiso 1.00 H23 H -0.27768 0.27807 1.30321 0.00000 Uiso 1.00 H24 H -0.02123 0.26390 1.70386 0.00000 Uiso 1.00 H25 H 0.38102 0.29947 1.81177 0.00000 Uiso 1.00 H26 H 0.52119 0.34882 1.53037 0.00000 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 C2 1.395 . D C1 C6 1.396 . S C1 H16 1.097 . S C2 C3 1.391 . S C2 H17 1.099 . S C3 C4 1.395 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.098 . S N7 C8 1.377 . S N7 H21 1.010 . S C8 C9 1.504 . S C8 O15 1.219 . D C9 C10 1.402 . D C9 C14 1.400 . S C10 C11 1.391 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.397 . S C12 H24 1.098 . S C13 C14 1.390 . D C13 H25 1.100 . S C14 H26 1.099 . S data_3D\Atomistic\PNA21\-\12 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 8.1693 _cell_length_b 23.4888 _cell_length_c 5.1233 _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 0.05008 0.23616 0.04765 0.00000 Uiso 1.00 C2 C -0.00935 0.19990 0.24174 0.00000 Uiso 1.00 C3 C 0.03365 0.14257 0.23917 0.00000 Uiso 1.00 C4 C 0.13250 0.11954 0.04423 0.00000 Uiso 1.00 C5 C 0.18950 0.15636 -0.14900 0.00000 Uiso 1.00 C6 C 0.15068 0.21406 -0.14820 0.00000 Uiso 1.00 N7 N 0.17604 0.06191 0.05327 0.00000 Uiso 1.00 C8 C 0.21310 0.02662 -0.15317 0.00000 Uiso 1.00 C9 C 0.28002 -0.02966 -0.06506 0.00000 Uiso 1.00 C10 C 0.22551 -0.05728 0.16103 0.00000 Uiso 1.00 C11 C 0.28685 -0.11054 0.22914 0.00000 Uiso 1.00 C12 C 0.40556 -0.13661 0.07357 0.00000 Uiso 1.00 C13 C 0.46203 -0.10915 -0.15058 0.00000 Uiso 1.00 C14 C 0.39912 -0.05628 -0.21908 0.00000 Uiso 1.00 O15 O 0.19463 0.04134 -0.37937 0.00000 Uiso 1.00 H16 H 0.01799 0.28155 0.04985 0.00000 Uiso 1.00 H17 H -0.08887 0.21647 0.39731 0.00000 Uiso 1.00 H18 H -0.01258 0.11552 0.39734 0.00000 Uiso 1.00 H19 H 0.26876 0.14074 -0.30630 0.00000 Uiso 1.00 H20 H 0.19963 0.24190 -0.30193 0.00000 Uiso 1.00 H21 H 0.18863 0.04653 0.23664 0.00000 Uiso 1.00 H22 H 0.13031 -0.03907 0.28718 0.00000 Uiso 1.00 H23 H 0.24111 -0.13222 0.40488 0.00000 Uiso 1.00 H24 H 0.45514 -0.17847 0.12638 0.00000 Uiso 1.00 H25 H 0.55527 -0.12952 -0.27349 0.00000 Uiso 1.00 H26 H 0.44485 -0.03595 -0.39803 0.00000 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 C2 1.396 . D C1 C6 1.397 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.097 . S C4 C5 1.395 . S C4 N7 1.401 . S C5 C6 1.392 . D C5 H19 1.097 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.100 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\PNA21\-\13 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.4904 _cell_length_b 5.1639 _cell_length_c 7.7843 _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 0.53427 0.48231 0.00615 0.00000 Uiso 1.00 C2 C 0.56293 0.67996 -0.07675 0.00000 Uiso 1.00 C3 C 0.61975 0.67946 -0.07473 0.00000 Uiso 1.00 C4 C 0.64946 0.48389 0.00580 0.00000 Uiso 1.00 C5 C 0.62011 0.28745 0.08701 0.00000 Uiso 1.00 C6 C 0.56325 0.28504 0.08826 0.00000 Uiso 1.00 N7 N 0.70654 0.49426 0.00586 0.00000 Uiso 1.00 C8 C 0.74277 0.29017 0.00733 0.00000 Uiso 1.00 C9 C 0.80100 0.37983 0.00525 0.00000 Uiso 1.00 C10 C 0.81851 0.60465 0.08931 0.00000 Uiso 1.00 C11 C 0.87339 0.67477 0.08791 0.00000 Uiso 1.00 C12 C 0.91156 0.52276 0.00068 0.00000 Uiso 1.00 C13 C 0.89437 0.29992 -0.08535 0.00000 Uiso 1.00 C14 C 0.83967 0.22893 -0.08129 0.00000 Uiso 1.00 O15 O 0.72775 0.06514 0.00410 0.00000 Uiso 1.00 H16 H 0.48945 0.48281 0.00835 0.00000 Uiso 1.00 H17 H 0.54111 0.83714 -0.14273 0.00000 Uiso 1.00 H18 H 0.64099 0.83927 -0.13943 0.00000 Uiso 1.00 H19 H 0.64134 0.13059 0.15493 0.00000 Uiso 1.00 H20 H 0.54141 0.12796 0.15423 0.00000 Uiso 1.00 H21 H 0.72179 0.67590 -0.00237 0.00000 Uiso 1.00 H22 H 0.79030 0.72859 0.16192 0.00000 Uiso 1.00 H23 H 0.88678 0.85003 0.15603 0.00000 Uiso 1.00 H24 H 0.95481 0.57831 -0.00023 0.00000 Uiso 1.00 H25 H 0.92372 0.18069 -0.15700 0.00000 Uiso 1.00 H26 H 0.82740 0.05056 -0.14789 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.394 . D C3 H18 1.098 . S C4 C5 1.395 . S C4 N7 1.399 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.499 . S C8 O15 1.219 . D C9 C10 1.400 . D C9 C14 1.399 . S C10 C11 1.392 . S C10 H22 1.098 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.389 . D C13 H25 1.098 . S C14 H26 1.099 . S data_3D\Atomistic\P212121\-\9 _audit_creation_date 2014-10-08 _audit_creation_method 'Materials Studio' _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 24.3438 _cell_length_b 5.1733 _cell_length_c 7.7973 _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 0.78460 0.01833 0.06149 0.00000 Uiso 1.00 C2 C 0.81530 -0.18012 0.13603 0.00000 Uiso 1.00 C3 C 0.87224 -0.17975 0.12042 0.00000 Uiso 1.00 C4 C 0.90019 0.01635 0.03446 0.00000 Uiso 1.00 C5 C 0.86880 0.21295 -0.03881 0.00000 Uiso 1.00 C6 C 0.81173 0.21561 -0.02665 0.00000 Uiso 1.00 N7 N 0.95747 0.00575 0.02066 0.00000 Uiso 1.00 C8 C 0.99379 0.20882 0.00584 0.00000 Uiso 1.00 C9 C 1.05187 0.11863 -0.01768 0.00000 Uiso 1.00 C10 C 1.07237 -0.10595 0.05954 0.00000 Uiso 1.00 C11 C 1.12726 -0.17527 0.03979 0.00000 Uiso 1.00 C12 C 1.16237 -0.02293 -0.05948 0.00000 Uiso 1.00 C13 C 1.14213 0.19945 -0.13891 0.00000 Uiso 1.00 C14 C 1.08749 0.26966 -0.11671 0.00000 Uiso 1.00 O15 O 0.97891 0.43375 0.01064 0.00000 Uiso 1.00 H16 H 0.73961 0.01846 0.07079 0.00000 Uiso 1.00 H17 H 0.79497 -0.33743 0.20641 0.00000 Uiso 1.00 H18 H 0.89507 -0.34053 0.17819 0.00000 Uiso 1.00 H19 H 0.88851 0.36988 -0.11084 0.00000 Uiso 1.00 H20 H 0.78826 0.37307 -0.08656 0.00000 Uiso 1.00 H21 H 0.97265 -0.17622 0.01769 0.00000 Uiso 1.00 H22 H 1.04686 -0.22960 0.14186 0.00000 Uiso 1.00 H23 H 1.14304 -0.35010 0.10297 0.00000 Uiso 1.00 H24 H 1.20560 -0.07804 -0.07536 0.00000 Uiso 1.00 H25 H 1.16904 0.31867 -0.21975 0.00000 Uiso 1.00 H26 H 1.07291 0.44769 -0.17877 0.00000 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 C2 1.397 . D C1 C6 1.396 . S C1 H16 1.098 . S C2 C3 1.392 . S C2 H17 1.099 . S C3 C4 1.393 . D C3 H18 1.097 . S C4 C5 1.394 . S C4 N7 1.400 . S C5 C6 1.393 . D C5 H19 1.098 . S C6 H20 1.099 . S N7 C8 1.378 . S N7 H21 1.012 . S C8 C9 1.500 . S C8 O15 1.219 . D C9 C10 1.401 . D C9 C14 1.400 . S C10 C11 1.392 . S C10 H22 1.099 . S C11 C12 1.397 . D C11 H23 1.099 . S C12 C13 1.396 . S C12 H24 1.097 . S C13 C14 1.390 . D C13 H25 1.099 . S C14 H26 1.099 . S