data_image0 _chemical_formula_structural C5N2CFHNCH3C6OC2FOC3H3CH3CH3C5N2CFHNCH3C6OC2FOC3H3CH3CH5 _chemical_formula_sum "C40 N6 F4 H28 O4" _cell_length_a 25.2826787991 _cell_length_b 8.620298600600002 _cell_length_c 4.8652408607 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _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 0.15500836163134374 0.3945523695969499 0.5666694616848487 1.0000 C C2 1.0 0.13428386484982974 0.24570163889132335 0.5606630676466725 1.0000 C C3 1.0 0.07929901680241926 0.21928668826720563 0.5647911343704051 1.0000 C C4 1.0 0.04183649898038703 0.3334396155604096 0.5742905080752766 1.0000 C C5 1.0 0.06197089001723084 0.48581482401416015 0.5776240383699447 1.0000 N N1 1.0 0.03597172328243852 0.622235774179175 0.5765599242082349 1.0000 N N2 1.0 0.12381536409470323 0.6722768137865472 0.5667914822830056 1.0000 C C6 1.0 0.11728415320474492 0.5172118675088208 0.5732914917800586 1.0000 F F1 1.0 0.0635150001453629 0.06910764081403595 0.5599446214278562 1.0000 H H1 1.0 0.1602546912688789 0.14624613227577213 0.5542932858645756 1.0000 N N3 1.0 0.074824010771649 0.7254744772489337 0.569218863894345 1.0000 C C7 1.0 0.06392315509927415 0.890917547921768 0.5774395140214684 1.0000 H H2 1.0 0.09833324502736239 0.9511478809944369 0.49706296665280725 1.0000 H H3 1.0 0.05650306444785638 0.9272197673226388 0.7886971398673799 1.0000 H H4 1.0 0.029189704325408378 0.9142312131567533 0.45235668650603045 1.0000 C C8 1.0 0.38565256346361076 0.31311022047567294 0.4451004441717258 1.0000 C C9 1.0 0.3895836390426566 0.4623108013593188 0.565541840759785 1.0000 C C10 1.0 0.3479566639438998 0.5556900825415243 0.6477322622926804 1.0000 C C11 1.0 0.2984924911346278 0.4868232046402553 0.6015174027743689 1.0000 C C12 1.0 0.29405027308517023 0.33773028442394815 0.48309301448681696 1.0000 C C13 1.0 0.33578825863983247 0.24501245561876395 0.3998227972047665 1.0000 O O1 1.0 0.24171238929861896 0.2966942488189428 0.4600559918790866 1.0000 C C14 1.0 0.21166480348951386 0.41827994819680986 0.5615815857484375 1.0000 C C15 1.0 0.24495412650737222 0.532706093751831 0.6487818466701466 1.0000 F F2 1.0 0.23089193889959964 0.6651972056630245 0.7707525669470087 1.0000 O O2 1.0 0.44150973005270944 0.5037836609856797 0.5901556491875081 1.0000 C C16 1.0 0.4709182110055452 0.38251028445470486 0.4857270254776225 1.0000 C C17 1.0 0.4395342977341302 0.26474527683311966 0.3931155545143593 1.0000 C C18 1.0 0.3266826723912663 0.08775735263362533 0.27434413590532053 1.0000 H H5 1.0 0.2857465026908925 0.05186377348562882 0.302367905334977 1.0000 H H6 1.0 0.33465576589934726 0.08836614864443114 0.05346298163798932 1.0000 H H7 1.0 0.3520956569411025 1.0303337051901022e-16 0.3671895553066136 1.0000 C C19 1.0 0.45771047512227775 0.11918600909352363 0.2546826921579626 1.0000 H H8 1.0 0.4544098898060189 0.01846265067766022 0.39003266360937705 1.0000 H H9 1.0 0.4342938909658127 0.0956023528747182 0.07107627953084447 1.0000 H H10 1.0 0.4989623945801608 0.12832708696691839 0.19240809030887596 1.0000 C C20 1.0 0.35589018368260494 0.7126288937105291 0.7755203910001559 1.0000 H H11 1.0 0.3249324912395137 0.7931888836570101 0.7130628745070712 1.0000 H H12 1.0 0.3548911218386954 0.7054225210570718 0.9999999999999999 1.0000 H H13 1.0 0.39415259064457747 0.7604032480317744 0.7169537897653296 1.0000 C C21 1.0 0.643177234715289 0.44684505581185935 0.5033578396255697 1.0000 C C22 1.0 0.618673361663591 0.3099865905937421 0.5815712663797902 1.0000 C C23 1.0 0.5634484654927904 0.29253043983006366 0.5751983722543513 1.0000 C C24 1.0 0.5279688266686032 0.40442624522975856 0.4900107782242443 1.0000 C C25 1.0 0.5526862836938552 0.545436716318938 0.4076715255192173 1.0000 N N4 1.0 0.5306703076328132 0.6744199222977435 0.3018624802655085 1.0000 N N5 1.0 0.6193421870690936 0.7076580399402179 0.30811679871987213 1.0000 C C26 1.0 0.6085326900505368 0.5665384558674194 0.41257055836927264 1.0000 F F3 1.0 0.5448742033771512 0.15479897539826767 0.6677845627837117 1.0000 H H14 1.0 0.641858328895816 0.21318906000217758 0.6549379226708094 1.0000 N N6 1.0 0.5721025431535717 0.7634903047142597 0.24838753646538436 1.0000 C C27 1.0 0.5655404306488673 0.9198217065065596 0.14183370738621878 1.0000 H H15 1.0 0.601902156900467 0.9524173727147398 0.037925580476492894 1.0000 H H16 1.0 0.5577387050102446 1.0 0.3104367596679876 1.0000 H H17 1.0 0.5323283088451487 0.9200837771962967 -9.12779495538003e-17 1.0000 C C28 1.0 0.8719872260207169 0.3167059536093074 0.5618460177954494 1.0000 C C29 1.0 0.8781849509550532 0.4800869688449015 0.5726473001994696 1.0000 C C30 1.0 0.8380218320834824 0.5890437433973081 0.5648547846826644 1.0000 C C31 1.0 0.7877004326934268 0.5213269354018901 0.5453063516814838 1.0000 C C32 1.0 0.781014137457733 0.35877633119167524 0.5362656085282925 1.0000 C C33 1.0 0.8213591990473423 0.25014899181681616 0.5425284242598072 1.0000 O O3 1.0 0.7282303335299821 0.32256977285061317 0.5171329620129035 1.0000 C C34 1.0 0.7001031737677296 0.460574875622482 0.5119953413450536 1.0000 C C35 1.0 0.73505390534256 0.5808357827130837 0.5309480560697947 1.0000 F F4 1.0 0.7230384751180217 0.731322381995121 0.5453856333884011 1.0000 O O4 1.0 0.9308879932943577 0.5168807688854157 0.591040422834538 1.0000 C C36 1.0 0.9575805933571336 0.37855665515726644 0.5916647490060407 1.0000 C C37 1.0 0.9252226880061736 0.2539902054376175 0.5748718577927895 1.0000 C C38 1.0 0.8103802244930367 0.07873575192079306 0.5307039355557222 1.0000 H H18 1.0 0.7682605539287803 0.05722327905969144 0.5041738599652963 1.0000 H H19 1.0 0.831133857024202 0.023842175488642117 0.35968255062879284 1.0000 H H20 1.0 0.822943799426058 0.020513660801459128 0.7191640443463233 1.0000 C C39 1.0 0.9426527715784764 0.08803752912308382 0.570870058651195 1.0000 H H21 1.0 0.9258863426779482 0.02244601005892462 0.742028483206601 1.0000 H H22 1.0 0.9308327749169423 0.029722402839057974 0.38126353999935675 1.0000 H H23 1.0 0.9856247614191523 0.08044487882957257 0.5862339380232936 1.0000 C C40 1.0 0.8476948008912301 0.7608511591632672 0.5775464681713037 1.0000 H H24 1.0 0.8266714609269965 0.8212914332117479 0.4135169987885321 1.0000 H H25 1.0 0.8337530335096602 0.8093127568706742 0.7721449087023201 1.0000 H H26 1.0 0.8897179590954083 0.7862862456328633 0.5589883929834273 1.0000 H H27 1.0 0.0 0.3080082702025189 0.5765823569311204 1.0000 H H28 1.0 1.0 0.3876538705477567 0.6052375978722526 1.0000