data_pp_ad_low_DFT _audit_creation_date 2017-04-23 _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 34.4154 _cell_length_b 10.0935 _cell_length_c 10.9049 _cell_angle_alpha 90.0000 _cell_angle_beta 94.3917 _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 F1 F 1.27976 0.79036 1.00173 0.06430 Uiso 1.00 C2 C 0.82997 0.65580 0.66093 0.03650 Uiso 1.00 C3 C 0.78869 0.70459 0.67232 0.03650 Uiso 1.00 O4 O 0.76416 0.63492 0.57862 0.07370 Uiso 1.00 O5 O 0.89935 0.44774 0.81916 0.03650 Uiso 1.00 O6 O 1.19628 0.51485 0.73694 0.06430 Uiso 1.00 N7 N 0.84600 0.56605 0.74392 0.03650 Uiso 1.00 N8 N 0.84864 0.70480 0.57162 0.03650 Uiso 1.00 N9 N 1.01515 0.57659 0.74239 0.05110 Uiso 1.00 N10 N 1.15494 0.51681 0.71105 0.06430 Uiso 1.00 C11 C 0.77402 0.67846 0.79785 0.03650 Uiso 1.00 C12 C 0.78190 0.53431 0.83343 0.03650 Uiso 1.00 C13 C 0.82561 0.51072 0.84780 0.03650 Uiso 1.00 C14 C 0.88520 0.52593 0.74010 0.03650 Uiso 1.00 C15 C 0.90597 0.58089 0.64147 0.03650 Uiso 1.00 C16 C 0.88649 0.66656 0.55976 0.03650 Uiso 1.00 C17 C 0.90376 0.72733 0.45066 0.03650 Uiso 1.00 C18 C 0.94827 0.54174 0.64046 0.05480 Uiso 1.00 C19 C 0.97368 0.60724 0.74607 0.05480 Uiso 1.00 C20 C 1.03519 0.58504 0.86558 0.05110 Uiso 1.00 C21 C 1.07830 0.54945 0.86555 0.05110 Uiso 1.00 C22 C 1.09842 0.64080 0.77643 0.05110 Uiso 1.00 C23 C 1.07673 0.63290 0.64832 0.05110 Uiso 1.00 C24 C 1.03351 0.66395 0.65601 0.05110 Uiso 1.00 C25 C 1.14122 0.61154 0.77727 0.06430 Uiso 1.00 C26 C 1.17217 0.67795 0.84973 0.06430 Uiso 1.00 C27 C 1.20585 0.61211 0.81939 0.06430 Uiso 1.00 C28 C 1.24327 0.64515 0.86819 0.06430 Uiso 1.00 C29 C 1.24420 0.75089 0.94937 0.06430 Uiso 1.00 C30 C 1.21148 0.82092 0.98309 0.06430 Uiso 1.00 C31 C 1.17478 0.78404 0.93306 0.06430 Uiso 1.00 C32 C 0.61974 0.67674 0.20146 0.07370 Uiso 1.00 C33 C 0.65283 0.60195 0.27324 0.07370 Uiso 1.00 C34 C 0.67315 0.68547 0.37644 0.07370 Uiso 1.00 C35 C 0.70784 0.61385 0.44229 0.07370 Uiso 1.00 C36 C 0.73137 0.69913 0.53455 0.07370 Uiso 1.00 O37 O 0.72294 0.81027 0.56634 0.07370 Uiso 1.00 C38 C 0.59938 0.59636 0.09614 0.07370 Uiso 1.00 C39 C 0.56700 0.67383 0.02345 0.07370 Uiso 1.00 C40 C 0.54632 0.59530 -0.08255 0.07370 Uiso 1.00 C41 C 0.51406 0.67402 -0.15458 0.07370 Uiso 1.00 C42 C 0.49312 0.59601 -0.26048 0.07370 Uiso 1.00 C43 C 0.46099 0.67514 -0.33273 0.07370 Uiso 1.00 C44 C 0.43956 0.59600 -0.43698 0.07370 Uiso 1.00 C45 C 0.40786 0.67510 -0.51119 0.07370 Uiso 1.00 C46 C 0.38564 0.59348 -0.61213 0.07370 Uiso 1.00 C47 C 0.35478 0.67272 -0.68980 0.07370 Uiso 1.00 C48 C 0.33096 0.58757 -0.78433 0.07370 Uiso 1.00 H49 H 1.03050 0.76921 0.68223 0.06640 Uiso 1.00 H50 H 1.01823 0.65256 0.56483 0.06640 Uiso 1.00 H51 H 0.72779 0.57716 0.37631 0.09590 Uiso 1.00 H52 H 0.69852 0.52544 0.49057 0.09590 Uiso 1.00 H53 H 0.74303 0.70197 0.79378 0.04740 Uiso 1.00 H54 H 0.78923 0.74479 0.86509 0.04740 Uiso 1.00 H55 H 0.67419 0.57169 0.20899 0.09590 Uiso 1.00 H56 H 0.64148 0.51043 0.31181 0.09590 Uiso 1.00 H57 H 1.09598 0.74316 0.80840 0.06640 Uiso 1.00 H58 H 1.02092 0.51673 0.92588 0.06640 Uiso 1.00 H59 H 1.03255 0.68559 0.90523 0.06640 Uiso 1.00 H60 H 0.90215 0.83521 0.45571 0.04740 Uiso 1.00 H61 H 0.93398 0.69949 0.44204 0.04740 Uiso 1.00 H62 H 0.88633 0.69548 0.36772 0.04740 Uiso 1.00 H63 H 0.57929 0.76495 -0.01296 0.09590 Uiso 1.00 H64 H 0.54544 0.70663 0.08627 0.09590 Uiso 1.00 H65 H 0.58714 0.50552 0.13323 0.09590 Uiso 1.00 H66 H 0.62106 0.56371 0.03371 0.09590 Uiso 1.00 H67 H 0.65235 0.71367 0.44302 0.09590 Uiso 1.00 H68 H 0.68300 0.77892 0.33816 0.09590 Uiso 1.00 H69 H 0.47366 0.76477 -0.37058 0.09590 Uiso 1.00 H70 H 0.43987 0.71031 -0.26945 0.09590 Uiso 1.00 H71 H 1.08022 0.53394 0.61016 0.06640 Uiso 1.00 H72 H 1.08911 0.70463 0.58704 0.06640 Uiso 1.00 H73 H 1.26932 0.59264 0.84672 0.08360 Uiso 1.00 H74 H 0.42646 0.50747 -0.39829 0.09590 Uiso 1.00 H75 H 0.46077 0.55922 -0.49931 0.09590 Uiso 1.00 H76 H 1.21529 0.90343 1.04618 0.08360 Uiso 1.00 H77 H 0.48050 0.50558 -0.22383 0.09590 Uiso 1.00 H78 H 0.51453 0.56254 -0.32357 0.09590 Uiso 1.00 H79 H 0.36908 0.75308 -0.73718 0.09590 Uiso 1.00 H80 H 0.33519 0.72064 -0.62866 0.09590 Uiso 1.00 H81 H 0.96871 0.71558 0.74505 0.07120 Uiso 1.00 H82 H 0.96384 0.56978 0.83240 0.07120 Uiso 1.00 H83 H 0.52650 0.76490 -0.19091 0.09590 Uiso 1.00 H84 H 0.49266 0.70714 -0.09136 0.09590 Uiso 1.00 H85 H 1.14919 0.83708 0.95837 0.08360 Uiso 1.00 H86 H 0.37156 0.50920 -0.56963 0.09590 Uiso 1.00 H87 H 0.40639 0.55019 -0.67264 0.09590 Uiso 1.00 H88 H 0.34978 0.53823 -0.84694 0.09590 Uiso 1.00 H89 H 0.31500 0.51002 -0.73879 0.09590 Uiso 1.00 H90 H 0.30977 0.64690 -0.84029 0.09590 Uiso 1.00 H91 H 0.95946 0.56626 0.55235 0.07120 Uiso 1.00 H92 H 0.95102 0.43437 0.65203 0.07120 Uiso 1.00 H93 H 0.76802 0.46848 0.76326 0.04740 Uiso 1.00 H94 H 0.76969 0.51094 0.92038 0.04740 Uiso 1.00 H95 H 0.78802 0.80971 0.65016 0.04740 Uiso 1.00 H96 H 1.08115 0.44656 0.83570 0.06640 Uiso 1.00 H97 H 1.09189 0.55789 0.95926 0.06640 Uiso 1.00 H98 H 0.53387 0.50445 -0.04611 0.09590 Uiso 1.00 H99 H 0.56782 0.56247 -0.14563 0.09590 Uiso 1.00 H100 H 0.63149 0.76824 0.16420 0.09590 Uiso 1.00 H101 H 0.59813 0.70845 0.26453 0.09590 Uiso 1.00 H102 H 0.83827 0.55841 0.93172 0.04740 Uiso 1.00 H103 H 0.83295 0.40581 0.85333 0.04740 Uiso 1.00 H104 H 0.42111 0.76174 -0.55255 0.09590 Uiso 1.00 H105 H 0.38711 0.71501 -0.44890 0.09590 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 F1 C29 1.369 . S C2 C3 1.517 . S C2 N7 1.367 . S C2 N8 1.304 . S C3 O4 1.456 . S C3 C11 1.518 . S C3 H95 1.088 . S O4 C36 1.357 . S O5 C14 1.241 . S O6 N10 1.429 . S O6 C27 1.355 . S N7 C13 1.486 . S N7 C14 1.412 . S N8 C16 1.375 . S N9 C19 1.464 . S N9 C20 1.465 . S N9 C24 1.468 . S N10 C25 1.308 . S C11 C12 1.525 . S C11 H53 1.090 . S C11 H54 1.096 . S C12 C13 1.519 . S C12 H93 1.095 . S C12 H94 1.092 . S C13 H102 1.094 . S C13 H103 1.089 . S C14 C15 1.447 . S C15 C16 1.378 . S C15 C18 1.509 . S C16 C17 1.501 . S C17 H60 1.092 . S C17 H61 1.089 . S C17 H62 1.094 . S C18 C19 1.541 . S C18 H91 1.091 . S C18 H92 1.094 . S C19 H81 1.107 . S C19 H82 1.092 . S C20 C21 1.527 . S C20 H58 1.095 . S C20 H59 1.110 . S C21 C22 1.542 . S C21 H96 1.095 . S C21 H97 1.094 . S C22 C23 1.535 . S C22 C25 1.502 . S C22 H57 1.096 . S C23 C24 1.529 . S C23 H71 1.092 . S C23 H72 1.094 . S C24 H49 1.107 . S C24 H50 1.095 . S C25 C26 1.442 . S C26 C27 1.398 . S C26 C31 1.403 . S C27 C28 1.396 . S C28 C29 1.385 . S C28 H73 1.082 . S C29 C30 1.402 . S C30 C31 1.388 . S C30 H76 1.082 . S C31 H85 1.084 . S C32 C33 1.531 . S C32 C38 1.531 . S C32 H100 1.098 . S C32 H101 1.098 . S C33 C34 1.531 . S C33 H55 1.097 . S C33 H56 1.099 . S C34 C35 1.527 . S C34 H67 1.096 . S C34 H68 1.096 . S C35 C36 1.511 . S C35 H51 1.096 . S C35 H52 1.097 . S C36 O37 1.216 . S C38 C39 1.532 . S C38 H65 1.099 . S C38 H66 1.098 . S C39 C40 1.531 . S C39 H63 1.099 . S C39 H64 1.099 . S C40 C41 1.532 . S C40 H98 1.099 . S C40 H99 1.099 . S C41 C42 1.531 . S C41 H83 1.099 . S C41 H84 1.099 . S C42 C43 1.532 . S C42 H77 1.099 . S C42 H78 1.099 . S C43 C44 1.532 . S C43 H69 1.098 . S C43 H70 1.099 . S C44 C45 1.532 . S C44 H74 1.099 . S C44 H75 1.099 . S C45 C46 1.532 . S C45 H104 1.099 . S C45 H105 1.099 . S C46 C47 1.532 . S C46 H86 1.099 . S C46 H87 1.099 . S C47 C48 1.531 . S C47 H79 1.098 . S C47 H80 1.096 . S C48 H88 1.096 . S C48 H89 1.097 . S C48 H90 1.093 . S