Crystallography Open Database

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2020309 CIF
HKL
Paper
C24 H16 Cl2 Co N4P 1 21/c 110.2035; 16.6206; 14.4854
90; 122.76; 90
2065.8Chen, Xiaocui; Han, Shumin; Wang, Ruiyao; Li, Yuan
Four supramolecular isomers of dichloridobis(1,10-phenanthroline)cobalt(II): synthesis, structure characterization and isomerization
Acta Crystallographica Section C, 2016, 72, 6-13
2020310 CIF
HKL
Paper
C27 H23 Cl2 Co N5 OP 1 21/c 116.092; 11.1929; 14.1149
90; 94.487; 90
2534.5Chen, Xiaocui; Han, Shumin; Wang, Ruiyao; Li, Yuan
Four supramolecular isomers of dichloridobis(1,10-phenanthroline)cobalt(II): synthesis, structure characterization and isomerization
Acta Crystallographica Section C, 2016, 72, 6-13
2020311 CIF
HKL
C8 H7 N O TeP -16.5667; 7.892; 17.2051
87.291; 86.833; 65.99
812.95Myers, Joshua P.; Fronczek, Frank R.; Junk, Thomas
The first crystal structures of six- and seven-membered tellurium- and nitrogen-containing (Te—N) heterocycles: 2<i>H</i>-1,4-benzotellurazin-3(4<i>H</i>)-one and 2,3-dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one
Acta Crystallographica Section C, 2016, 72, 1-5
2020312 CIF
HKL
C9 H9 N O TeP 1 21/c 17.7404; 9.6523; 24.4699
90; 96; 90
1818.2Myers, Joshua P.; Fronczek, Frank R.; Junk, Thomas
The first crystal structures of six- and seven-membered tellurium- and nitrogen-containing (Te—N) heterocycles: 2<i>H</i>-1,4-benzotellurazin-3(4<i>H</i>)-one and 2,3-dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one
Acta Crystallographica Section C, 2016, 72, 1-5
2020313 CIF
HKL
Paper
C20 H34 O8P 21 21 217.224; 12.935; 22.0691
90; 90; 90
2062.2Pullela, Srinivas Venkata; Acharya, Vinod; Reddy, Nagarjuna; Harlikar, Jayvant; Kulkarni, Amar; Chavan, Rakesh; Yadav, Ajay; Manna, Shuvendu; Ghosh, Angshuman
Structural corroboration of two important building blocks of the anticancer drug eribulin mesylate through two-dimensional NMR and single-crystal X-ray diffraction studies
Acta Crystallographica Section C, 2016, 72, 14-20
2020314 CIF
HKL
Paper
C17 H24 O6 SP 21 21 217.593; 8.542; 26.7
90; 90; 90
1732Pullela, Srinivas Venkata; Acharya, Vinod; Reddy, Nagarjuna; Harlikar, Jayvant; Kulkarni, Amar; Chavan, Rakesh; Yadav, Ajay; Manna, Shuvendu; Ghosh, Angshuman
Structural corroboration of two important building blocks of the anticancer drug eribulin mesylate through two-dimensional NMR and single-crystal X-ray diffraction studies
Acta Crystallographica Section C, 2016, 72, 14-20
2020315 CIF
HKL
Paper
C10 H13 Co Cu N8 OP b c m7.2703; 14.6512; 13.8246
90; 90; 90
1472.58Qin, Ying-Lian; Yao, Chen-Zhong; Yang, Bin-Wu; Qin, Jian-Fang; Gong, Qiao-Juan
Synthesis, crystal structure and magnetic properties of a two-dimensional cyanide-based heterometallic coordination polymer with cationic piperazinium ligands: poly[aquatetra-μ~2~-cyanido-κ^8^<i>C</i>:<i>N</i>-dicyanido-κ^2^<i>C</i>-(piperazinium-κ<i>N</i>^4^)cobalt(III)copper(II)]
Acta Crystallographica Section C, 2016, 72, 21-27
2020317 CIF
HKL
Paper
C10 H26 N2 Na O14 PP 1 21 111.307; 6.17; 14.678
90; 111.06; 90
955.6Ślepokura, Katarzyna Anna
3':5'-Cyclic nucleotides: two sodium salts of cdTMP
Acta Crystallographica Section C, 2016, 72, 35-47
2020318 CIF
HKL
C10 H19.4 N2 Na O10.7 PC 1 2 132.936; 19.718; 21.569
90; 112.18; 90
12971Ślepokura, Katarzyna Anna
3':5'-Cyclic nucleotides: two sodium salts of cdTMP
Acta Crystallographica Section C, 2016, 72, 35-47
2020319 CIF
HKL
Paper
C12 H42 Cl4 Ge N6 O12P -18.5247; 10.9152; 15.1592
82.98; 79.248; 70.022
1299.78Neis, Christian; Morgenstern, Bernd; Hegetschweiler, Kaspar
Hydrogen-bonding patterns in bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']germanium(IV) tetrachloride hexahydrate
Acta Crystallographica Section C, 2016, 72, 28-34
2020320 CIF
HKL
Paper
C15 H14 Cl N3P 1 21/c 16.625; 22.4796; 8.6355
90; 100.61; 90
1264.07Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Similar molecular constitutions but different conformations and different supramolecular assemblies in two related fused tetracyclic benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine derivatives
Acta Crystallographica Section C, 2016, 72, 52-56
2020321 CIF
HKL
Paper
C16 H16 Cl N3P -18.184; 9.5399; 10.2185
104.471; 101.049; 111.324
683.4Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Similar molecular constitutions but different conformations and different supramolecular assemblies in two related fused tetracyclic benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine derivatives
Acta Crystallographica Section C, 2016, 72, 52-56
2020322 CIF
HKL
Paper
C7 H7 Cl2 Cu3 N2 O2P 1 21/n 114.4127; 10.8942; 20.2348
90; 104.84; 90
3071.2Khosa, Muhammad Kaleem; Wood, Paul T.; Humphrey, Simon M.; Harrison, William T. A.
An unusual coordination polymer containing Cu^+^ ions and featuring possible Cu···Cu `cuprophilic' interactions: poly[di-μ-chlorido-(μ~4~-3,5-diaminobenzoato-κ^4^<i>O</i>:<i>O</i>':<i>N</i>:<i>N</i>')tricopper(I)(3 <i>Cu</i>—<i>Cu</i>)]
Acta Crystallographica Section C, 2016, 72, 63-67
2020323 CIF
HKL
Paper
C15 H23.57 Cl N O1.79P 1 21/c 113.9428; 9.3285; 13.6865
90; 119.273; 90
1552.82Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.
The dangerous new synthetic drug α-PVP as the hydrated chloride salt α-pyrrolidinopentiophenone hydrochloride 0.786-hydrate
Acta Crystallographica Section C, 2016, 72, 48-51
2020324 CIF
HKL
Paper
C26 H20 Cl2 N4P -16.1037; 9.3345; 10.4146
83.039; 77.139; 85.055
573.15Mohamed, Shaaban K.; Younes, Sabry H. H.; Abdel-Raheem, Eman M. M.; Horton, Peter N.; Akkurt, Mehmet; Glidewell, Christopher
Triclinic and monoclinic polymorphs of <i>meso</i>-(<i>E</i>,<i>E</i>)-1,1'-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene): the high-yield synthesis of an unexpected product, concomitant polymorphism and configurational disorder
Acta Crystallographica Section C, 2016, 72, 57-62
2020325 CIF
HKL
Paper
C26 H20 Cl2 N4C 1 2/c 122.657; 5.4399; 19.086
90; 99.967; 90
2316.9Mohamed, Shaaban K.; Younes, Sabry H. H.; Abdel-Raheem, Eman M. M.; Horton, Peter N.; Akkurt, Mehmet; Glidewell, Christopher
Triclinic and monoclinic polymorphs of <i>meso</i>-(<i>E</i>,<i>E</i>)-1,1'-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene): the high-yield synthesis of an unexpected product, concomitant polymorphism and configurational disorder
Acta Crystallographica Section C, 2016, 72, 57-62
2020326 CIF
HKL
C11 H13 N3 O3 S2P 1 21/n 16.5716; 16.3193; 12.8982
90; 91.219; 90
1382.94Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Mazerant, Ida; Kałużyńska, Sylwia; Foks, Henryk; Główka, Marek L.
Planarity of benzoyldithiocarbazate tuberculostatics. II. Diesters of benzoyldithiocarbazic acid
Acta Crystallographica Section C, 2016, 72, 75-79
2020327 CIF
HKL
C23 H21 N3 O3 S2P 1 21/c 128.5519; 7.9549; 21.393
90; 111.841; 90
4510.2Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Mazerant, Ida; Kałużyńska, Sylwia; Foks, Henryk; Główka, Marek L.
Planarity of benzoyldithiocarbazate tuberculostatics. II. Diesters of benzoyldithiocarbazic acid
Acta Crystallographica Section C, 2016, 72, 75-79
2020328 CIF
HKL
C16 H15 N3 O3 S2P 1 21/n 17.3383; 31.5484; 8.0521
90; 110.253; 90
1748.9Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Mazerant, Ida; Kałużyńska, Sylwia; Foks, Henryk; Główka, Marek L.
Planarity of benzoyldithiocarbazate tuberculostatics. II. Diesters of benzoyldithiocarbazic acid
Acta Crystallographica Section C, 2016, 72, 75-79
2020329 CIF
HKL
Paper
C22 H24 Cl3 N5 O2 Zn2P 1 21/n 19.4985; 11.3423; 23.3697
90; 98.263; 90
2491.6Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J.
A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl)
Acta Crystallographica Section C, 2016, 72, 68-74
2020330 CIF
HKL
Paper
C22 H24 Br3 N5 O2 Zn2P c a 2118.7061; 13.3342; 20.4516
90; 90; 90
5101.3Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J.
A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl)
Acta Crystallographica Section C, 2016, 72, 68-74
2020331 CIF
HKL
Paper
C44 H63 Br6 Cu4 N10 O11.5P -111.2516; 15.0606; 18.3213
112.087; 94.38; 90.486
2866.1Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J.
A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl)
Acta Crystallographica Section C, 2016, 72, 68-74
2020332 CIF
HKL
Paper
F4 H6 O5 V2C 1 2/c 114.453; 4.8879; 9.663
90; 103.24; 90
664.5Black, Cameron; Lightfoot, Philip
V~2~O~2~F~4~(H~2~O)~2~·H~2~O: a new V^4+^ layer structure related to VOF~3~
Acta Crystallographica Section C, 2016, 72, 80-83
2020333 CIF
HKL
Paper
C21 H22 Cl4 N14 O4P -110.8229; 11.7395; 12.7637
62.633; 70.877; 81.182
1360.7Gerhardt, Valeska; Bolte, Michael
6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?
Acta Crystallographica Section C, 2016, 72, 84-93
2020334 CIF
HKL
Paper
C63 H66 Cl12 N42 O12P -114.0097; 14.0185; 21.4229
83.774; 84; 83.554
4137.9Gerhardt, Valeska; Bolte, Michael
6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?
Acta Crystallographica Section C, 2016, 72, 84-93
2020335 CIF
HKL
Paper
C5 H6 Br N3 OP 1 21/n 19.8154; 9.9532; 14.344
90; 108.021; 90
1332.6Gerhardt, Valeska; Bolte, Michael
6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?
Acta Crystallographica Section C, 2016, 72, 84-93
2020336 CIF
HKL
Paper
C15 H21 Br2 N7 O3P 1 21/n 111.7075; 14.0308; 11.8308
90; 103.096; 90
1892.8Gerhardt, Valeska; Bolte, Michael
6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?
Acta Crystallographica Section C, 2016, 72, 84-93
2020337 CIF
HKL
Paper
C9.64 H11.27 Br1.64 Cl0.37 N6 O2P 1 21/n 19.27; 11.423; 12.559
90; 98.61; 90
1314.9Gerhardt, Valeska; Bolte, Michael
6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?
Acta Crystallographica Section C, 2016, 72, 84-93
2020385 CIF
HKL
Paper
C10 H10 Cl N O2P 21 21 214.1713; 14.7792; 16.1755
90; 90; 90
997.19Ashraf, Zaman; Kim, Daeyoung; Seo, Sung-Yum; Kang, Sung Kwon
Synthesis and crystal structures of the potential tyrosinase inhibitors <i>N</i>-(4-acetylphenyl)-2-chloroacetamide and 2-(4-acetylanilino)-2-oxoethyl cinnamate
Acta Crystallographica Section C, 2016, 72, 94-98
2020386 CIF
HKL
Paper
C19 H17 N O4P c a 219.7969; 17.594; 9.6425
90; 90; 90
1662Ashraf, Zaman; Kim, Daeyoung; Seo, Sung-Yum; Kang, Sung Kwon
Synthesis and crystal structures of the potential tyrosinase inhibitors <i>N</i>-(4-acetylphenyl)-2-chloroacetamide and 2-(4-acetylanilino)-2-oxoethyl cinnamate
Acta Crystallographica Section C, 2016, 72, 94-98
2020388 CIF
HKL
Paper
C12 H18 Cl2 N2 O2P -15.3844; 7.3682; 9.7405
104.395; 102.234; 97.2263
359.25Rukiah, Mwaffak; Al-Ktaifani, Mahmoud M.; Sabra, Mohammad K.
Reaction-path calculations and crystal structures of 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide
Acta Crystallographica Section C, 2016, 72
2020389 CIF
HKL
C12 H14 Br2 N2P -15.7608; 6.4257; 9.6848
80.7074; 81.2351; 70.8554
332.33Rukiah, Mwaffak; Al-Ktaifani, Mahmoud M.; Sabra, Mohammad K.
Reaction-path calculations and crystal structures of 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide
Acta Crystallographica Section C, 2016, 72
2020390 CIF
HKL
Paper
C21 H22 O8P 21 21 2119.3239; 22.921; 4.1385
90; 90; 90
1833Noguchi, Shuji; Atsumi, Haruka; Iwao, Yasunori; Kan, Toshiyuki; Itai, Shigeru
Nobiletin: a citrus flavonoid displaying potent physiological activity
Acta Crystallographica Section C, 2016, 72, 124-127
2020391 CIF
HKL
Paper
C11 H15 N O4P 1 21 16.7342; 7.8271; 10.7822
90; 96.442; 90
564.73Smith, Graham; Lynch, Daniel E.
Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues
Acta Crystallographica Section C, 2016, 72, 105-111
2020392 CIF
HKL
Paper
C11 H13 N3 O8I 1 2/a 117.8382; 10.322; 14.5599
90; 101.06; 90
2631.1Smith, Graham; Lynch, Daniel E.
Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues
Acta Crystallographica Section C, 2016, 72, 105-111
2020393 CIF
HKL
Paper
C11 H13 N3 O7C 1 2/c 121.208; 5.6443; 23.9753
90; 116.326; 90
2572.3Smith, Graham; Lynch, Daniel E.
Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues
Acta Crystallographica Section C, 2016, 72, 105-111
2020394 CIF
HKL
Paper
C11 H15 N3 O5P 1 21/n 19.1015; 7.1128; 19.2693
90; 91.233; 90
1247.15Smith, Graham; Lynch, Daniel E.
Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues
Acta Crystallographica Section C, 2016, 72, 105-111
2020395 CIF
HKL
C24 H16 N4 O8 ZnP 1 21/c 120.526; 7.5873; 15.473
90; 105.598; 90
2321Tang, Long; Wang, Ji-Jiang; Fu, Feng; Wang, Sheng-Wen; Liu, Qi-Rui
A threefold interpenetrated two-dimensional zinc(II) supramolecular architecture based on 3-nitrobenzoic acid and 4,4'-bipyridine
Acta Crystallographica Section C, 2016, 72, 128-132
2020396 CIF
HKL
Paper
C32 H40 Cu4 N8 O12 S2P -18.4421; 11.435; 11.909
111.67; 107.76; 95.87
987Jiao, Chen; Zhang, Si-Si; Li, Zuo-Yin; Liu, Jian-Jun; Lin, Mei-Jin; Huang, Chang-Cang
Syntheses and structures of discrete copper(II) and cadmium(II) supramolecular complexes based on 1,4-diacylthiosemicarbazone ligands
Acta Crystallographica Section C, 2016, 72, 119-123
2020397 CIF
HKL
Paper
C42 H44 Cd2 N12 O14 S2P -19.959; 10.531; 12.617
81.35; 82.13; 65.6
1187.2Jiao, Chen; Zhang, Si-Si; Li, Zuo-Yin; Liu, Jian-Jun; Lin, Mei-Jin; Huang, Chang-Cang
Syntheses and structures of discrete copper(II) and cadmium(II) supramolecular complexes based on 1,4-diacylthiosemicarbazone ligands
Acta Crystallographica Section C, 2016, 72, 119-123
2020398 CIF
HKL
Paper
C42 H34 N4 O14 Zn2P -19.5585; 10.0434; 10.6027
92.365; 94.032; 103.509
985.5Lu, Ji-Tao; Meng, Dan-Dan; Meng, Qing-Guo
Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible multicarboxylate ligand and nitrogen-containing auxiliary ligands through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties
Acta Crystallographica Section C, 2016, 72, 99-104
2020399 CIF
HKL
Paper
C52 H44 Cd2 N6 O14P -16.8275; 12.7613; 14.877
106.134; 101.602; 97.496
1195.55Lu, Ji-Tao; Meng, Dan-Dan; Meng, Qing-Guo
Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible multicarboxylate ligand and nitrogen-containing auxiliary ligands through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties
Acta Crystallographica Section C, 2016, 72, 99-104
2020400 CIF
HKL
Paper
C16 H37 Cl N4 O7P -18.3119; 10.7358; 12.2031
106.332; 90.296; 93.842
1042.33Jurek, Paul; Reibenspies, Joseph H.; Kiefer, Garry E.
CB-TE2A^+^·Cl^{-^}·3H~2~O: a short intermolecular hydrogen bond between zwitterionic bicyclo[6.6.2]tetraamine macrocycles
Acta Crystallographica Section C, 2016, 72, 139-142
2020401 CIF
HKL
Paper
C13 H9 N O4 ZnP 1 21/n 17.3974; 16.5945; 10.3281
90; 104.815; 90
1225.7Zhou, Li-Juan; Han, Chang-Bao; Wang, Yu-Ling
Two-dimensional Zn^II^ and one-dimensional Co^II^ coordination polymers based on benzene-1,4-dicarboxylate and pyridine ligands
Acta Crystallographica Section C, 2016, 72, 133-138
2020402 CIF
HKL
C18 H16 Co N2 O5C 1 2/c 120.8487; 8.9363; 20.736
90; 117.032; 90
3441.3Zhou, Li-Juan; Han, Chang-Bao; Wang, Yu-Ling
Two-dimensional Zn^II^ and one-dimensional Co^II^ coordination polymers based on benzene-1,4-dicarboxylate and pyridine ligands
Acta Crystallographica Section C, 2016, 72, 133-138
2020403 CIF
Paper
C30 H38 Co2 N2 O18P 1 21/n 113.1337; 9.8973; 14.5191
90; 116.449; 90
1689.77Xie, Min; Xu, Guo-Hai
Bis(triethanolamine)bis(μ~2~-trimesato)dicobalt(II): a Co^II^ dimer with an unreported two-dimensional supramolecular topology formed from triethanolamine and trimesic acid ligands
Acta Crystallographica Section C, 2016, 72, 143-148
2020404 CIF
HKL
Paper
C23 H20 Cu2 N8 O2P -110.114; 10.1578; 11.9844
72.725; 87.397; 78.487
1151.91Hopa, Cigdem; Cokay, Ismail
Synthesis, structural characterization and thermal properties of a new copper(II) one-dimensional coordination polymer based on bridging <i>N</i>,<i>N</i>'-bis(2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine and dicyanamide ligands
Acta Crystallographica Section C, 2016, 72, 149-154
2020405 CIF
HKL
Paper
C62 H64 Mo2 N10 Ni6 O23P -110.5079; 12.7461; 14.585
111.551; 95.979; 98.854
1767.6Dou, Ming-Yu; Lu, Jing
A novel octanuclear nickel(II)‒molybdenum(VI) heterometallic cluster based on the salicylhydroxamate ligand
Acta Crystallographica Section C, 2016, 72, 161-165
2020406 CIF
HKL
Paper
C4 H10 N8 Na2 O6P b c a6.4055; 11.587; 15.805
90; 90; 90
1173.1Guo, Jiajia; Cao, Wenli; Li, Shuailei; Miao, Kanghua; Song, Jirong; Huang, Jie
Synthesis and crystal structure of a two-dimensional sodium coordination polymer of 4,4'-(diazenediyl)bis(1<i>H</i>-1,2,4-triazol-5-one)
Acta Crystallographica Section C, 2016, 72, 166-169
2020407 CIF
HKL
Paper
C15 H15 Cl N2 OP 21 21 215.4867; 9.8381; 50.3061
90; 90; 90
2715.5Buist, Amanda R.; Kennedy, Alan R.
Salt forms of the pharmaceutical amide dihydrocarbamazepine
Acta Crystallographica Section C, 2016, 72, 155-160

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