data_image0 _chemical_formula_structural C5NONCOCH3OCH3C4SC4OH2CH3SCH3C5NONCOCH3OCH3C4SC4OH2CH3SCH5 _chemical_formula_sum "C36 N4 O8 H30 S4" _cell_length_a 21.4497301911 _cell_length_b 10.232583863399999 _cell_length_c 8.5483264537 _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 0.2211058885891181 0.6943013467802037 0.5933311825620177 1.0000 C C2 1.0 0.15988551280346547 0.6818087201370712 0.641444668485567 1.0000 C C3 1.0 0.1312623829817791 0.774691857278954 0.7499931961214497 1.0000 C C4 1.0 0.1639007205861599 0.8744505733302507 0.8159411128222669 1.0000 C C5 1.0 0.2277047610476038 0.8861447467958604 0.7748075453100194 1.0000 N N1 1.0 0.26947989696851155 0.9719310418918408 0.8205009068253526 1.0000 O O1 1.0 0.3227010596092271 0.9380623869434468 0.7418178006357343 1.0000 N N2 1.0 0.3146283548778713 0.8313167721132678 0.6470560808666698 1.0000 C C6 1.0 0.25608597965391494 0.7972134058121928 0.6667915896488571 1.0000 O O2 1.0 0.06894658700712343 0.7644116922195447 0.7802476004309691 1.0000 C C7 1.0 0.05026286052061102 0.66312392854852 0.8859366756544533 1.0000 H H1 1.0 0.07251823500070932 0.6764421458843629 1.0 1.0000 H H2 1.0 0.06133999296857938 0.5665267248905604 0.8397117018493213 1.0000 H H3 1.0 -4.140744017697022e-17 0.6725383463911694 0.8985366612988223 1.0000 O O3 1.0 0.11981612746655262 0.588162865513056 0.5910570871697453 1.0000 C C8 1.0 0.13953779359154295 0.45421744489428123 0.5819792029990475 1.0000 H H4 1.0 0.15638548839611183 0.4300892582997797 0.46542655622117957 1.0000 H H5 1.0 0.09836252370090066 0.3960789170168923 0.6087186262227668 1.0000 H H6 1.0 0.17620653836327685 0.4341125172390249 0.6672049912800583 1.0000 C C9 1.0 0.5041568438090189 0.4348114039909408 0.3611863606429782 1.0000 C C10 1.0 0.47410430152261446 0.32771806185673996 0.29994293282870715 1.0000 C C11 1.0 0.4084802534968702 0.3414428926790241 0.2896377239931379 1.0000 C C12 1.0 0.3874909745507507 0.461375566760449 0.34180503034431037 1.0000 S S1 1.0 0.44997921001844643 0.5592419686066054 0.4030983431860555 1.0000 C C13 1.0 0.32492302527384764 0.5134673381464192 0.3476047982367194 1.0000 C C14 1.0 0.277276838771975 0.5220356476927107 0.24095951684302486 1.0000 C C15 1.0 0.22816239868745042 0.5898649313678295 0.3188958342857958 1.0000 C C16 1.0 0.24864041999525469 0.6198447772401182 0.46572339277904196 1.0000 O O4 1.0 0.3078999022626545 0.5742012027300126 0.484687359676894 1.0000 H H7 1.0 0.18367917122494826 0.6170790521136204 0.26991106412429167 1.0000 H H8 1.0 0.4986151960847356 0.2410944255755436 0.26316563621950667 1.0000 C C17 1.0 0.2767660412746458 0.47786450450602613 0.0742749614604602 1.0000 H H9 1.0 0.25087243005195303 0.3866869436812282 0.059954506531295144 1.0000 H H10 1.0 0.25481246482381537 0.5515021387496251 -2.5975213526025673e-17 1.0000 H H11 1.0 0.32389186505397805 0.4614138135420268 0.03080320444313727 1.0000 S S2 1.0 0.3587006363787473 0.21476645142977546 0.21755317797848645 1.0000 C C18 1.0 0.37694589151311647 0.08242112605757503 0.35554922777714787 1.0000 H H12 1.0 0.4256979557061613 0.05374982528774998 0.34761509507089816 1.0000 H H13 1.0 0.3478126916111762 -4.3399518223201184e-17 0.3213507136839635 1.0000 H H14 1.0 0.3655871196950405 0.1113572227026327 0.4747154610062362 1.0000 C C19 1.0 0.7063028573658281 0.48647227733992837 0.4513623030423644 1.0000 C C20 1.0 0.6773292973553686 0.3658977669943032 0.44487699352590293 1.0000 C C21 1.0 0.6112058393974452 0.3488181728240455 0.4197523191275546 1.0000 C C22 1.0 0.570643210327127 0.4511478515228212 0.3909594958500268 1.0000 C C23 1.0 0.5999373302951587 0.5772538506161177 0.39460429524658175 1.0000 N N3 1.0 0.5741403177187678 0.6925128072241821 0.3749909826282468 1.0000 O O5 1.0 0.6214856188788437 0.7801648385071178 0.3942873083001102 1.0000 N N4 1.0 0.6772620348030127 0.7213510147619163 0.4254757307409264 1.0000 C C24 1.0 0.6651420828230168 0.5953395670266068 0.42628631391618654 1.0000 O O6 1.0 0.5897292385499836 0.22267434978469913 0.420059836700057 1.0000 C C25 1.0 0.5814698809999523 0.16605791600474631 0.5728777540755188 1.0000 H H15 1.0 0.5463142190134492 0.22047291445802936 0.6385299579822947 1.0000 H H16 1.0 0.6254304661354823 0.1644778144081367 0.6369436350951838 1.0000 H H17 1.0 0.5653349575898853 0.06655794827502179 0.5535012724218137 1.0000 O O7 1.0 0.7117858057969836 0.25523127360250275 0.4705442785305638 1.0000 C C26 1.0 0.725861222905273 0.17934897308432254 0.3330729252937725 1.0000 H H18 1.0 0.753129812565328 0.23738189189811354 0.2504329364811984 1.0000 H H19 1.0 0.6832099000285126 0.14446426669293103 0.2776800072220667 1.0000 H H20 1.0 0.7534769012015798 0.09667514547701972 0.37312577482571857 1.0000 C C27 1.0 0.9428584359952202 0.9250061005368571 0.31594359307967335 1.0000 C C28 1.0 0.9654714399900796 0.9083767894878038 0.46317023888181874 1.0000 C C29 1.0 0.9384000169126492 0.7997082803757244 0.5429188325267105 1.0000 C C30 1.0 0.8956994688106487 0.7326720279728951 0.4529183429610602 1.0000 S S3 1.0 0.8881047893368903 0.8068581803107433 0.26820939476493966 1.0000 C C31 1.0 0.8596047289093866 0.6168877403466089 0.4875392164505024 1.0000 C C32 1.0 0.8741206683979491 0.49549274031704105 0.5458783722725341 1.0000 C C33 1.0 0.8176440884966019 0.42282541539438634 0.5422806201901147 1.0000 C C34 1.0 0.7722000870375788 0.502357968986338 0.4812402977566926 1.0000 O O8 1.0 0.7977861884015817 0.6212395754055208 0.44716687995057586 1.0000 H H21 1.0 0.8111350133261397 0.3235919626658 0.5803277699873977 1.0000 H H22 1.0 1.0 0.9711822543517353 0.5162890925380756 1.0000 C C35 1.0 0.9362147223992734 0.44550934139964804 0.5979052290039474 1.0000 H H23 1.0 0.9411781683564713 0.45117533491350287 0.7248836993839807 1.0000 H H24 1.0 0.9421106439504207 0.3435416824360097 0.5632630415882078 1.0000 H H25 1.0 0.9741411769724665 0.5021434030830129 0.5468240059405722 1.0000 S S4 1.0 0.9568408744561218 0.7615355588212867 0.7420374216586524 1.0000 C C36 1.0 0.9053851364553727 0.8777466533771131 0.8438583901972676 1.0000 H H26 1.0 0.9169512431471454 0.9780025563723835 0.8128269145819227 1.0000 H H27 1.0 0.9134833293861199 0.8631795492136031 0.9684848657501383 1.0000 H H28 1.0 0.8567764311844496 0.8574051155232675 0.8168413175631223 1.0000 H H29 1.0 0.14150982728255654 0.9423645859078219 0.8947501149291537 1.0000 H H30 1.0 0.9545920460666619 1.0 0.23233536867796606 1.0000