data_image0 _chemical_formula_structural C32F2C32F2O8N4H6C2H4F12H6C2H4F12C30F2O4N2C2H10F12N6C2 _chemical_formula_sum "C102 F42 O12 N12 H30" _cell_length_a 11.5 _cell_length_b 11.2 _cell_length_c 18.1 _cell_angle_alpha 97 _cell_angle_beta 78 _cell_angle_gamma 121 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1 1.0 0.62088 0.22480 0.49679 1.0000 C C2 1.0 0.37857 0.77666 0.50331 1.0000 C C3 1.0 0.54326 0.24734 0.56411 1.0000 C C4 1.0 0.45624 0.75442 0.43592 1.0000 C C5 1.0 0.39850 0.18990 0.57203 1.0000 C C6 1.0 0.60103 0.81209 0.42796 1.0000 C C7 1.0 0.33105 0.22647 0.63696 1.0000 C C8 1.0 0.66846 0.77532 0.36309 1.0000 C C9 1.0 0.39828 0.30665 0.69634 1.0000 C C10 1.0 0.60120 0.69530 0.30364 1.0000 C C11 1.0 0.53831 0.35879 0.69138 1.0000 C C12 1.0 0.46120 0.64349 0.30849 1.0000 C C13 1.0 0.61061 0.33141 0.62493 1.0000 C C14 1.0 0.38889 0.67057 0.37506 1.0000 C C15 1.0 0.75337 0.38933 0.61918 1.0000 C C16 1.0 0.24611 0.61261 0.38089 1.0000 C C17 1.0 0.82944 0.38019 0.55175 1.0000 C C18 1.0 0.17000 0.62119 0.44843 1.0000 C C19 1.0 0.76543 0.30116 0.49053 1.0000 C C20 1.0 0.23406 0.69997 0.50967 1.0000 C C21 1.0 0.82308 0.45435 0.68495 1.0000 C C22 1.0 0.17636 0.54806 0.31513 1.0000 C C23 1.0 0.61011 0.44604 0.75428 1.0000 C C24 1.0 0.38936 0.55691 0.24539 1.0000 C C25 1.0 0.81891 0.55074 0.81393 1.0000 C C26 1.0 0.17965 0.45242 0.18610 1.0000 C C27 1.0 0.86327 0.70256 0.84039 1.0000 C C28 1.0 0.13841 0.30176 0.15843 1.0000 C C29 1.0 1.01609 0.82073 0.81581 1.0000 C C30 1.0 -0.01395 0.18175 0.18018 1.0000 C C31 1.0 0.07331 0.94921 0.87262 1.0000 C C32 1.0 0.93447 0.05160 0.12367 1.0000 F F1 1.0 0.13365 0.92845 0.92179 1.0000 F F2 1.0 0.87121 0.06629 0.07411 1.0000 C C33 1.0 0.32953 0.10116 0.51086 1.0000 C C34 1.0 0.67003 0.90153 0.48897 1.0000 C C35 1.0 0.40602 0.07817 0.44345 1.0000 C C36 1.0 0.59343 0.92417 0.55647 1.0000 C C37 1.0 0.55011 0.13120 0.43692 1.0000 C C38 1.0 0.44921 0.87043 0.56314 1.0000 C C39 1.0 0.61405 0.08525 0.37482 1.0000 C C40 1.0 0.38498 0.91612 0.62522 1.0000 C C41 1.0 0.54609 1.00159 0.31668 1.0000 C C42 1.0 0.45280 0.00004 0.68333 1.0000 C C43 1.0 0.40795 0.95553 0.31988 1.0000 C C44 1.0 0.59109 0.04678 0.68004 1.0000 C C45 1.0 0.33658 0.99095 0.38363 1.0000 C C46 1.0 0.66277 0.01189 0.61619 1.0000 C C47 1.0 0.19415 0.93506 0.38847 1.0000 C C48 1.0 0.80544 0.06898 0.61108 1.0000 C C49 1.0 0.12114 0.95453 0.45449 1.0000 C C50 1.0 0.87858 0.05028 0.54486 1.0000 C C51 1.0 0.18557 0.02775 0.51633 1.0000 C C52 1.0 0.81409 0.97642 0.48313 1.0000 C C53 1.0 0.11789 0.84212 0.32940 1.0000 C C54 1.0 0.88133 0.16177 0.67034 1.0000 C C55 1.0 0.33576 0.86193 0.25937 1.0000 C C56 1.0 0.66302 0.14039 0.74060 1.0000 C C57 1.0 0.12274 0.72857 0.20517 1.0000 C C58 1.0 0.87558 0.27284 0.79525 1.0000 C C59 1.0 0.09803 0.80269 0.15088 1.0000 C C60 1.0 0.90221 0.19808 0.84824 1.0000 C C61 1.0 0.03689 0.71387 0.08140 1.0000 C C62 1.0 0.96535 0.28701 0.91743 1.0000 C C63 1.0 0.89201 0.58411 0.09268 1.0000 C C64 1.0 0.11114 0.41575 0.90519 1.0000 F F3 1.0 0.84511 0.55597 0.02671 1.0000 F F4 1.0 0.15615 0.44506 0.97143 1.0000 O O1 1.0 0.93460 0.46537 0.68603 1.0000 O O2 1.0 0.06483 0.53725 0.31427 1.0000 O O3 1.0 0.54922 0.47215 0.81158 1.0000 O O4 1.0 0.45034 0.53152 0.18787 1.0000 O O5 1.0 0.99194 0.78129 0.33672 1.0000 O O6 1.0 0.00727 0.22357 0.66308 1.0000 O O7 1.0 0.39402 0.81906 0.20773 1.0000 O O8 1.0 0.60466 0.18310 0.79227 1.0000 N N1 1.0 0.75450 0.49709 0.74583 1.0000 N N2 1.0 0.24486 0.50576 0.25399 1.0000 N N3 1.0 0.19652 0.82081 0.26431 1.0000 N N4 1.0 0.80223 0.18155 0.73574 1.0000 H H1 1.0 0.22344 0.19550 0.64276 1.0000 H H2 1.0 0.77602 0.80608 0.35739 1.0000 H H3 1.0 0.34146 0.33006 0.74627 1.0000 H H4 1.0 0.65802 0.67187 0.25370 1.0000 H H5 1.0 0.93983 0.43111 0.54722 1.0000 H H6 1.0 0.05955 0.56988 0.45306 1.0000 C C65 1.0 0.85207 0.30042 0.42248 1.0000 C C66 1.0 0.14730 0.70065 0.57764 1.0000 H H7 1.0 0.74382 0.48712 0.86149 1.0000 H H8 1.0 0.25321 0.51788 0.13871 1.0000 H H9 1.0 0.90931 0.53867 0.80443 1.0000 H H10 1.0 0.08776 0.46206 0.19678 1.0000 F F5 1.0 0.84405 0.69985 0.91822 1.0000 F F6 1.0 0.16175 0.30615 0.08082 1.0000 F F7 1.0 0.78331 0.74430 0.81897 1.0000 F F8 1.0 0.21762 0.26078 0.18129 1.0000 F F9 1.0 0.09969 0.76636 0.80730 1.0000 F F10 1.0 0.90063 0.23334 0.18523 1.0000 F F11 1.0 0.02773 0.87146 0.74862 1.0000 F F12 1.0 0.97175 0.13338 0.24839 1.0000 F F13 1.0 0.97286 0.97229 0.91095 1.0000 F F14 1.0 0.03838 0.03362 0.08555 1.0000 F F15 1.0 0.17151 1.06579 0.83328 1.0000 F F16 1.0 0.83967 -0.06578 0.16315 1.0000 H H11 1.0 0.71988 0.11246 0.36995 1.0000 H H12 1.0 0.27902 0.88842 0.63010 1.0000 H H13 1.0 0.60098 0.97061 0.26914 1.0000 H H14 1.0 0.39769 0.03066 0.73093 1.0000 H H15 1.0 0.01126 0.90629 0.45959 1.0000 H H16 1.0 0.98854 0.09938 0.53956 1.0000 C C67 1.0 0.09575 0.00573 0.58586 1.0000 C C68 1.0 0.90343 0.99919 0.41331 1.0000 H H17 1.0 0.02404 0.64373 0.23150 1.0000 H H18 1.0 0.97363 0.35898 0.76924 1.0000 H H19 1.0 0.18663 0.68810 0.17251 1.0000 H H20 1.0 0.81086 0.31170 0.82873 1.0000 F F17 1.0 0.01682 0.85560 0.18560 1.0000 F F18 1.0 0.98278 0.14523 0.81129 1.0000 F F19 1.0 0.22178 0.91098 0.11857 1.0000 F F20 1.0 0.77932 0.08973 0.88137 1.0000 F F21 1.0 0.12234 0.66678 0.04448 1.0000 F F22 1.0 0.88276 0.33753 0.95511 1.0000 F F23 1.0 0.03367 0.80012 0.03681 1.0000 F F24 1.0 0.96670 0.20047 0.96276 1.0000 F F25 1.0 0.90027 0.47626 0.11136 1.0000 F F26 1.0 0.10442 0.52359 0.88484 1.0000 F F27 1.0 0.80468 0.60532 0.14813 1.0000 F F28 1.0 0.20013 0.39398 0.85156 1.0000 C C69 1.0 0.50105 0.56641 0.57265 1.0000 C C70 1.0 0.50107 0.43653 0.42726 1.0000 C C71 1.0 0.62672 0.58248 0.52966 1.0000 C C72 1.0 0.37539 0.42032 0.47028 1.0000 C C73 1.0 0.74381 0.65832 0.56488 1.0000 C C74 1.0 0.25836 0.34475 0.43498 1.0000 C C75 1.0 0.74349 0.72435 0.63597 1.0000 C C76 1.0 0.25858 0.27872 0.36389 1.0000 C C77 1.0 0.62421 0.71779 0.67396 1.0000 C C78 1.0 0.37801 0.28581 0.32573 1.0000 C C79 1.0 0.50114 0.63447 0.64484 1.0000 C C80 1.0 0.50102 0.36898 0.35491 1.0000 C C81 1.0 0.37933 0.62389 0.68772 1.0000 C C82 1.0 0.62280 0.37974 0.31196 1.0000 C C83 1.0 0.25589 0.53789 0.66254 1.0000 C C84 1.0 0.74609 0.46478 0.33742 1.0000 C C85 1.0 0.25402 0.46772 0.59341 1.0000 C C86 1.0 0.74798 0.53439 0.40671 1.0000 C C87 1.0 0.38227 0.70737 0.75753 1.0000 C C88 1.0 0.62012 0.29681 0.24196 1.0000 C C89 1.0 0.63199 0.80742 0.74151 1.0000 C C90 1.0 0.37043 0.19662 0.25801 1.0000 C C91 1.0 0.51151 0.86819 0.85332 1.0000 C C92 1.0 0.49047 0.13490 0.14651 1.0000 C C93 1.0 0.41896 0.78377 0.92401 1.0000 C C94 1.0 0.58282 0.21662 0.07503 1.0000 C C95 1.0 0.49025 0.80752 -0.00589 1.0000 C C96 1.0 0.51036 0.19180 1.00532 1.0000 C C97 1.0 0.53935 0.70201 -0.00139 1.0000 C C98 1.0 0.46086 0.29664 1.00112 1.0000 F F29 1.0 0.63904 0.75586 0.04125 1.0000 F F30 1.0 0.36095 0.24390 0.95871 1.0000 O O9 1.0 0.28291 0.71714 0.78913 1.0000 O O10 1.0 0.71959 0.28704 0.21058 1.0000 O O11 1.0 0.74218 0.90373 0.75585 1.0000 O O12 1.0 0.26023 0.10006 0.24383 1.0000 N N5 1.0 0.50644 0.78222 0.78547 1.0000 N N6 1.0 0.49608 0.22241 0.21377 1.0000 C C99 1.0 0.87319 0.67932 0.53035 1.0000 C C100 1.0 0.12931 0.32492 0.46927 1.0000 H H21 1.0 0.83789 0.78560 0.65935 1.0000 H H22 1.0 0.16408 0.21739 0.34056 1.0000 H H23 1.0 0.16091 0.52768 0.69561 1.0000 H H24 1.0 0.84092 0.47454 0.30443 1.0000 H H25 1.0 0.15365 0.39885 0.57890 1.0000 H H26 1.0 0.84829 0.60234 0.42148 1.0000 H H27 1.0 0.61866 0.92610 0.86030 1.0000 H H28 1.0 0.38319 0.07684 0.13968 1.0000 H H29 1.0 0.47889 0.94189 0.84636 1.0000 H H30 1.0 0.52261 0.06122 0.15435 1.0000 F F31 1.0 0.36101 0.64434 0.90732 1.0000 F F32 1.0 0.64409 0.35666 0.08937 1.0000 F F33 1.0 0.31723 0.81549 0.94753 1.0000 F F34 1.0 0.68333 0.18326 0.05208 1.0000 F F35 1.0 0.60039 0.93902 -0.00730 1.0000 F F36 1.0 0.39969 0.06062 1.00724 1.0000 F F37 1.0 0.40023 0.79474 0.05906 1.0000 F F38 1.0 0.60018 0.20482 0.94050 1.0000 F F39 1.0 0.58926 0.67270 0.92942 1.0000 F F40 1.0 0.41062 0.32274 0.07096 1.0000 F F41 1.0 0.43251 0.58237 0.02977 1.0000 F F42 1.0 0.56703 0.41717 0.97039 1.0000 N N7 1.0 0.07798 0.70636 0.63326 1.0000 N N8 1.0 0.92083 0.29488 0.36654 1.0000 N N9 1.0 0.01366 -0.02213 0.64061 1.0000 N N10 1.0 0.98477 1.02796 0.35820 1.0000 N N11 1.0 0.01838 0.29888 0.49661 1.0000 N N12 1.0 0.98443 0.70683 0.50272 1.0000 C C101 1.0 0.62846 0.51885 0.45439 1.0000 C C102 1.0 0.37361 0.48374 0.54560 1.0000