data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCO3C3H9C6HCHCH2OCH3C4HCHCO3C3H9C6HCHCH2CO2H _chemical_formula_sum "C56 H42 N4 Zn1 O9" _cell_length_a 29.23173 _cell_length_b 29.22728 _cell_length_c 16.955379999999998 _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 0.47752587533155383 0.6454184486166455 0.5173609124377558 1.0000 C C2 1.0 0.4629832483476688 0.5980004305789612 0.5184417942894667 1.0000 C C3 1.0 0.41646264797817995 0.5835460910349891 0.5174477982104602 1.0000 H H1 1.0 0.32547323143400153 0.45171684466834167 0.5180087831475036 1.0000 H H2 1.0 0.6767703171065786 0.5463423987635984 0.5189386560901725 1.0000 H H3 1.0 0.6773614889745274 0.4523985094398071 0.5161809556735492 1.0000 H H4 1.0 0.5482802260016196 0.6745377952477934 0.5179860937509075 1.0000 H H5 1.0 0.45417851107455975 0.675018257601654 0.5159236459322188 1.0000 H H6 1.0 0.3249889350199661 0.5458135989828011 0.5159383114114652 1.0000 H H7 1.0 0.5475936007982686 0.3226173421044618 0.5160769137022947 1.0000 H H8 1.0 0.4536609233516147 0.3231912213601854 0.5188086858791083 1.0000 C C4 1.0 0.524360683490215 0.3523267725904479 0.5177122771026065 1.0000 C C5 1.0 0.5389294030208029 0.39980208624828645 0.5185902749215735 1.0000 C C6 1.0 0.5854949909286619 0.4144826705001972 0.5177729727621513 1.0000 C C7 1.0 0.47722899244180617 0.3526106746843319 0.5189505447752023 1.0000 C C8 1.0 0.463098086348208 0.4002656047051643 0.5203393075105678 1.0000 C C9 1.0 0.5246384889118312 0.6451658228313444 0.5184509992890922 1.0000 C C10 1.0 0.4170706324757522 0.4151445198678122 0.5208146950066497 1.0000 C C11 1.0 0.6473613194216903 0.5227627763697902 0.5190296127637655 1.0000 C C12 1.0 0.5386976380112976 0.5975319202584849 0.5201262353994817 1.0000 C C13 1.0 0.5997128765778701 0.536889055960568 0.5203544660631211 1.0000 C C14 1.0 0.6476483008907268 0.47562491387423844 0.5178052535599382 1.0000 C C15 1.0 0.6001790910691108 0.4610525178247692 0.5186216316783472 1.0000 C C16 1.0 0.5848443959805121 0.5829215799553494 0.5208057819964562 1.0000 C C17 1.0 0.3545929705566169 0.5224746179163153 0.5173656594213433 1.0000 C C18 1.0 0.40200406052605214 0.5370216799868905 0.518446045608581 1.0000 C C19 1.0 0.3548454648362233 0.4753564204191184 0.5184690147961485 1.0000 C C20 1.0 0.40247294288578245 0.46129919159287625 0.520147214884326 1.0000 N N1 1.0 0.500544035656453 0.5691351391012902 0.5202867172073105 1.0000 N N2 1.0 0.5013270773700628 0.4285455013124219 0.5202601000176073 1.0000 N N3 1.0 0.5714392237607846 0.4986585671861326 0.5202543962066888 1.0000 N N4 1.0 0.43086562457142463 0.499455908419354 0.520298990219874 1.0000 Zn Zn1 1.0 0.5009941915844377 0.4989987953609174 0.5204649559018553 1.0000 C C21 1.0 0.6211898984896176 0.6191754370586465 0.5202651528144985 1.0000 C C22 1.0 0.6388934332802189 0.6367329645906079 0.5907586734418184 1.0000 C C23 1.0 0.6381921686125098 0.6357333228895452 0.4479108563033749 1.0000 C C24 1.0 0.6734022723877224 0.6706280618284869 0.5905392082066797 1.0000 H H9 1.0 0.6264112795225003 0.6245770404537712 0.6486772876840365 1.0000 C C25 1.0 0.6724651854007797 0.6696269291609557 0.4462325327424044 1.0000 H H10 1.0 0.62425686675737 0.6217088841136671 0.39247653688697764 1.0000 C C26 1.0 0.6907461211308197 0.6880739567878287 0.5177885424956238 1.0000 O O1 1.0 0.6864148372116763 0.6828641467477918 0.6658040142141972 1.0000 O O2 1.0 0.6899830226619333 0.6866714744185667 0.3760968896220559 1.0000 O O3 1.0 0.7238511362109407 0.7217227618786008 0.5244565710794914 1.0000 C C27 1.0 0.7452652729414275 0.7427244393247476 0.45731721555414345 1.0000 C C28 1.0 0.6708135625465783 0.6683381185236028 0.3051701162204519 1.0000 C C29 1.0 0.7199247874138873 0.7173477184082966 0.6827722071802541 1.0000 H H11 1.0 0.7211644498651606 0.7186875143040564 0.7483239138651735 1.0000 H H12 1.0 0.7098666353304057 0.7514589200059315 0.6593818911335982 1.0000 H H13 1.0 0.7543428728603653 0.7082459012568245 0.6595055186851622 1.0000 H H14 1.0 0.7699552776937094 0.7675240523235142 0.483143029505605 1.0000 H H15 1.0 0.720335827695017 0.7613990231213689 0.41950920954264587 1.0000 H H16 1.0 0.7641361019981008 0.7175876977132815 0.42026417167695906 1.0000 H H17 1.0 0.6883750810422878 0.686219852666091 0.25587070853483945 1.0000 H H18 1.0 0.633212044327009 0.6748684915586117 0.30139590374800374 1.0000 H H19 1.0 0.6768964687089577 0.6307000254010255 0.30006606482011866 1.0000 C C30 1.0 0.38184460323947295 0.6181772926356598 0.5159862932400244 1.0000 C C31 1.0 0.35195788951016704 0.6480902394051778 0.5155057947840387 1.0000 C C32 1.0 0.31730901104685294 0.6827295083337304 0.516899554083696 1.0000 C C33 1.0 0.30030167068109176 0.699708747882045 0.5895826314166625 1.0000 C C34 1.0 0.2989695903689126 0.7010862009874996 0.44583544972138345 1.0000 C C35 1.0 0.26632664227386443 0.7336705045030397 0.5919978354430018 1.0000 H H20 1.0 0.3142497149253484 0.6857454565962359 0.6452706369560701 1.0000 C C36 1.0 0.26517454683944514 0.734848183841965 0.4476825054336707 1.0000 H H21 1.0 0.31182157965732743 0.688268365197645 0.3885775558344688 1.0000 C C37 1.0 0.24853521174958182 0.7514634383888846 0.5207391361037819 1.0000 H H22 1.0 0.25387887596674175 0.7461185776279933 0.6496706681252621 1.0000 H H23 1.0 0.2508316234677144 0.7492254159593581 0.3926126317703033 1.0000 O O4 1.0 0.21533674968272942 0.7846610727757074 0.5156488386220629 1.0000 C C38 1.0 0.19783597504533243 0.8021400197699312 0.5883926806510715 1.0000 H H24 1.0 0.17186316245422795 0.828124082665877 0.5717773155443783 1.0000 H H25 1.0 0.22513329113539535 0.8188196898628025 0.6244431120589123 1.0000 H H26 1.0 0.1811467292057272 0.7748274063161709 0.6244055931340339 1.0000 C C39 1.0 0.3807874854568291 0.37882350243714435 0.5202509172594265 1.0000 C C40 1.0 0.36419442821977954 0.36185429012822856 0.4479035847442449 1.0000 C C41 1.0 0.36325931193688776 0.3610706108068006 0.5907292193909469 1.0000 C C42 1.0 0.33041451998703125 0.3274720515342132 0.44620099343748065 1.0000 H H27 1.0 0.3781804413420098 0.37583316406835027 0.39248178390826777 1.0000 C C43 1.0 0.3294026629236307 0.3265122664020428 0.5905021573512186 1.0000 H H28 1.0 0.3754803560872453 0.37350231283874374 0.6486314122546901 1.0000 C C44 1.0 0.31207613838804754 0.30905065607685145 0.5177264902045086 1.0000 O O5 1.0 0.313366729122052 0.3099597178689989 0.3760699111954757 1.0000 O O6 1.0 0.3171172482646891 0.31356813952793927 0.6657983088448349 1.0000 O O7 1.0 0.27869908875097016 0.2756383191402066 0.5242743365783723 1.0000 C C45 1.0 0.28275949619822643 0.27990060357148955 0.6827462701412568 1.0000 C C46 1.0 0.2573586863595694 0.254584379281611 0.4571402984127271 1.0000 C C47 1.0 0.3316428617030429 0.3291871891736118 0.3051557359875118 1.0000 H H29 1.0 0.28141593097519135 0.27859504871476926 0.748312111039522 1.0000 H H30 1.0 0.2919626181399319 0.24553043811272732 0.6593705810990261 1.0000 H H31 1.0 0.24862354781881668 0.28989609099423524 0.6593865699945689 1.0000 H H32 1.0 0.23259566692716854 0.22986830701644934 0.48300099803336316 1.0000 H H33 1.0 0.28223070729018285 0.2357447411049646 0.41950707004664867 1.0000 H H34 1.0 0.23863397454570665 0.2797452697099094 0.41986501613275834 1.0000 H H35 1.0 0.3137614336721363 0.3116048507842025 0.25588436814943455 1.0000 H H36 1.0 0.3692797450057994 0.32314989792801085 0.29999327814992754 1.0000 H H37 1.0 0.3250667081447355 0.3667892755667051 0.301401294147218 1.0000 C C48 1.0 0.6201700637214652 0.3798069248275177 0.5164934469846936 1.0000 C C49 1.0 0.6500800630545395 0.349880742711008 0.515506447004781 1.0000 C C50 1.0 0.6847710200386039 0.31520349051958363 0.5166706430972167 1.0000 C C51 1.0 0.7016536977707833 0.2983503098131395 0.5899303423818774 1.0000 C C52 1.0 0.7029527937039353 0.2970031422340089 0.4453321825757365 1.0000 C C53 1.0 0.7355389408612097 0.26447534728805117 0.5917709464809963 1.0000 H H38 1.0 0.6875779289876452 0.31243191625214467 0.6454391147425852 1.0000 C C54 1.0 0.7368197184585596 0.2631606193117085 0.4476038393181187 1.0000 H H39 1.0 0.6900010421253794 0.3099371864551295 0.3882027793003783 1.0000 C C55 1.0 0.7534129929184983 0.24659131915510019 0.5205687657990117 1.0000 H H40 1.0 0.7485372342443867 0.25148174702535636 0.6487518206163205 1.0000 H H41 1.0 0.7513807867595077 0.24860529096765488 0.39280782887464266 1.0000 C C56 1.0 0.7895654413386444 0.21044481593203987 0.5189330651754482 1.0000 O O8 1.0 0.8063045382319024 0.19370716441786354 0.4587003724149312 1.0000 O O9 1.0 0.8028657470896847 0.19714534552837398 0.5934786576299851 1.0000 H H42 1.0 0.8264757958850789 0.1734836876621705 0.5836632868739537 1.0000