data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCH3C4HCHCH3C4HCHCH3C2HCHCHCO2HCN _chemical_formula_sum "C44 H27 N5 Zn1 O2" _cell_length_a 24.82117 _cell_length_b 24.14154 _cell_length_c 16.24469 _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 0.4364987474013804 0.6996189609106713 0.4629849732242878 1.0000 C C2 1.0 0.4196927883630428 0.6419467908657158 0.4602139477955237 1.0000 C C3 1.0 0.36534279132529784 0.6239395646395929 0.46150608344621225 1.0000 H H1 1.0 0.25843309275198906 0.4643849327020758 0.46124487753674 1.0000 H H2 1.0 0.6723629342654501 0.5804257422150231 0.45424740021021287 1.0000 H H3 1.0 0.673244995112393 0.4681074349171615 0.47266177002656035 1.0000 H H4 1.0 0.5191586782990618 0.735977259740474 0.46226744434974604 1.0000 H H5 1.0 0.4089648824661059 0.7353751619111054 0.4665381566555187 1.0000 H H6 1.0 0.25770198023133456 0.5776923101368284 0.465841834514119 1.0000 H H7 1.0 0.5215439618162003 0.3108143540290043 0.48332749784158974 1.0000 H H8 1.0 0.4121822634746231 0.3090508111320293 0.4630608463752395 1.0000 C C4 1.0 0.49400754200191904 0.34633749194766267 0.4762548411829733 1.0000 C C5 1.0 0.5104715202650986 0.4039700317280028 0.4729621276667488 1.0000 C C6 1.0 0.5645392652726108 0.42223254960155066 0.4809466509326202 1.0000 C C7 1.0 0.4389340126531071 0.34543480979125935 0.46525614286346256 1.0000 C C8 1.0 0.4215890027006414 0.4027275872987364 0.45781460297506865 1.0000 C C9 1.0 0.49196146794453105 0.699896970998384 0.46083642601947555 1.0000 C C10 1.0 0.36697764562766183 0.41993782585829004 0.45558363523400647 1.0000 C C11 1.0 0.6375279466213628 0.5522339109082399 0.45795608435615637 1.0000 C C12 1.0 0.5092118025351189 0.6423779285957678 0.45678062235885336 1.0000 C C13 1.0 0.5813740802724741 0.5691508910818333 0.45429615319269084 1.0000 C C14 1.0 0.6379325588043231 0.49554304422122836 0.467657730551083 1.0000 C C15 1.0 0.5820668512526297 0.4775711824067138 0.46796794121078794 1.0000 C C16 1.0 0.5637774651982432 0.625042012438575 0.4543891729800422 1.0000 C C17 1.0 0.29280306006053897 0.5498164046566407 0.4624253495190971 1.0000 C C18 1.0 0.34871118706984144 0.5677883749230768 0.46017073033844585 1.0000 C C19 1.0 0.29319095525110733 0.49280524404062503 0.4601919361716119 1.0000 C C20 1.0 0.34939148282559285 0.4757856155496362 0.4568554894184256 1.0000 N N1 1.0 0.4645979872738663 0.6076738629814467 0.45664644390898995 1.0000 N N2 1.0 0.4660116705736726 0.43777712132905283 0.46019824458010483 1.0000 N N3 1.0 0.5481868523740816 0.5228255370924654 0.45780009553893064 1.0000 N N4 1.0 0.3826477375138813 0.5220804043730178 0.45690451659834863 1.0000 Zn Zn1 1.0 0.4652977506617066 0.5227263502690692 0.4573118516829323 1.0000 C C21 1.0 0.6064613572182822 0.669389099352693 0.4569649297829138 1.0000 C C22 1.0 0.6253081994475682 0.6899867488715499 0.5332904604528591 1.0000 C C23 1.0 0.6284643028672869 0.6912391424302018 0.3835649165977686 1.0000 C C24 1.0 0.6653425116416536 0.7312707126006823 0.5360500662952776 1.0000 H H9 1.0 0.6081914908258705 0.6732010674921995 0.5911186656952352 1.0000 C C25 1.0 0.6685309612856408 0.7324831928581116 0.3863017922897226 1.0000 H H10 1.0 0.6137540890253781 0.6754683751059116 0.323631278242741 1.0000 C C26 1.0 0.6871474526324695 0.7525787304483373 0.4625381937325751 1.0000 H H11 1.0 0.718683241305962 0.7849781375788835 0.46471289443264213 1.0000 H H12 1.0 0.6796399036398797 0.7469432368129952 0.5962285671788382 1.0000 H H13 1.0 0.6854228625434003 0.7490629627697958 0.3282550084054128 1.0000 C C27 1.0 0.3220693317379924 0.6676941871216545 0.4624021958833372 1.0000 C C28 1.0 0.3014069344145913 0.6889698090220395 0.53713560889609 1.0000 C C29 1.0 0.30144408283022794 0.6884127637629313 0.3872812333711558 1.0000 C C30 1.0 0.26117710947157424 0.7301348887331718 0.536685955676232 1.0000 H H14 1.0 0.31728193866493826 0.6729737633983797 0.5962289296631056 1.0000 C C31 1.0 0.26120409798621247 0.7294751691318789 0.38677481140381864 1.0000 H H15 1.0 0.3175103924962695 0.6719086480623768 0.3286131398882185 1.0000 C C32 1.0 0.24099936312400436 0.7504892399380491 0.46151368507390483 1.0000 H H16 1.0 0.24537474375408544 0.746531144887995 0.5955870436553505 1.0000 H H17 1.0 0.24551435107211406 0.7452266106573024 0.3274389212803509 1.0000 H H18 1.0 0.20938115581663247 0.7828170551216641 0.4611048095586355 1.0000 C C33 1.0 0.3243064359825464 0.3756328540936565 0.4574518331003155 1.0000 C C34 1.0 0.3032062817672932 0.3533526613159951 0.3837101527631948 1.0000 C C35 1.0 0.30439660982857325 0.35576420322437563 0.5335265239159981 1.0000 C C36 1.0 0.26301895803039876 0.3121748072055779 0.38595010228415255 1.0000 H H19 1.0 0.31874949235444067 0.3686437045938365 0.32400070102404316 1.0000 C C37 1.0 0.2641778051604585 0.3146847225538773 0.5357682743636164 1.0000 H H20 1.0 0.3208444571023438 0.37296641270323155 0.5914970032778248 1.0000 C C38 1.0 0.24333039725108055 0.29281135572976763 0.46197405412435294 1.0000 H H21 1.0 0.21169618038401677 0.26049393612289606 0.46377179634770216 1.0000 H H22 1.0 0.24896740694573324 0.29961948754252554 0.5957894034074678 1.0000 H H23 1.0 0.2469278874691089 0.2950423922461805 0.32772236084723894 1.0000 C C39 1.0 0.603214774836907 0.3847664731679188 0.5241860442601779 1.0000 C C40 1.0 0.6447388313961179 0.3529594356097613 0.4952541345080378 1.0000 H H24 1.0 0.5973566112631573 0.38459503742748274 0.5922926358018108 1.0000 C C41 1.0 0.6793296645830164 0.32612452103976114 0.5550854720450465 1.0000 H H25 1.0 0.6533628204745133 0.34780163104721984 0.4288127403576141 1.0000 C C42 1.0 0.7225399888705171 0.2911789156924269 0.5418045598278421 1.0000 H H26 1.0 0.6706226602093832 0.33619705840438163 0.6204845178393124 1.0000 C C43 1.0 0.7388907567872789 0.26929630746418265 0.45835274417917543 1.0000 O O1 1.0 0.7133033947068306 0.2783416826649238 0.3950784177271992 1.0000 O O2 1.0 0.7844362838678758 0.237389330951155 0.4570657087540779 1.0000 H H27 1.0 0.7988905585704446 0.2346564068520975 0.5139591906623785 1.0000 C C44 1.0 0.7546019979101508 0.2733246806571685 0.6106026153000806 1.0000 N N5 1.0 0.7842608094286087 0.2570265911714005 0.6626502287925251 1.0000