Crystal structure and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate
Identifieur interne : 000980 ( Pmc/Curation ); précédent : 000979; suivant : 000981Crystal structure and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate
Auteurs : Muthaiah Jeevaraj [Inde] ; Palaniyappan Sivajeyanthi [Inde] ; Bellarmin Edison [Inde] ; Kaliyaperumal Thanigaimani [Inde] ; Kasthuri Balasubramani [Inde] ; Ibrahim Abdul Razak [Malaisie]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2017.
Abstract
Tetrameric associations of two cations and two anions occur, being linked by N—H⋯O hydrogen bonds.
Url:
DOI: 10.1107/S2056989017011252
PubMed: 28932461
PubMed Central: 5588567
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<author><name sortKey="Razak, Ibrahim Abdul" sort="Razak, Ibrahim Abdul" uniqKey="Razak I" first="Ibrahim Abdul" last="Razak">Ibrahim Abdul Razak</name>
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<author><name sortKey="Jeevaraj, Muthaiah" sort="Jeevaraj, Muthaiah" uniqKey="Jeevaraj M" first="Muthaiah" last="Jeevaraj">Muthaiah Jeevaraj</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<author><name sortKey="Sivajeyanthi, Palaniyappan" sort="Sivajeyanthi, Palaniyappan" uniqKey="Sivajeyanthi P" first="Palaniyappan" last="Sivajeyanthi">Palaniyappan Sivajeyanthi</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<author><name sortKey="Edison, Bellarmin" sort="Edison, Bellarmin" uniqKey="Edison B" first="Bellarmin" last="Edison">Bellarmin Edison</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Thanigaimani, Kaliyaperumal" sort="Thanigaimani, Kaliyaperumal" uniqKey="Thanigaimani K" first="Kaliyaperumal" last="Thanigaimani">Kaliyaperumal Thanigaimani</name>
<affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Government Arts College, Tiruchirappalli 620 022, Tamil Nadu,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Balasubramani, Kasthuri" sort="Balasubramani, Kasthuri" uniqKey="Balasubramani K" first="Kasthuri" last="Balasubramani">Kasthuri Balasubramani</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Razak, Ibrahim Abdul" sort="Razak, Ibrahim Abdul" uniqKey="Razak I" first="Ibrahim Abdul" last="Razak">Ibrahim Abdul Razak</name>
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</nlm:aff>
<country xml:lang="fr">Malaisie</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<series><title level="j">Acta Crystallographica Section E: Crystallographic Communications</title>
<idno type="eISSN">2056-9890</idno>
<imprint><date when="2017">2017</date>
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<front><div type="abstract" xml:lang="en"><p>Tetrameric associations of two cations and two anions occur, being linked by N—H⋯O hydrogen bonds.</p>
</div>
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<pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr E Crystallogr Commun</journal-id>
<journal-id journal-id-type="iso-abbrev">Acta Crystallogr E Crystallogr Commun</journal-id>
<journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id>
<journal-title-group><journal-title>Acta Crystallographica Section E: Crystallographic Communications</journal-title>
</journal-title-group>
<issn pub-type="epub">2056-9890</issn>
<publisher><publisher-name>International Union of Crystallography</publisher-name>
</publisher>
</journal-meta>
<article-meta><article-id pub-id-type="pmid">28932461</article-id>
<article-id pub-id-type="pmc">5588567</article-id>
<article-id pub-id-type="publisher-id">hb7693</article-id>
<article-id pub-id-type="doi">10.1107/S2056989017011252</article-id>
<article-id pub-id-type="coden">ACSECI</article-id>
<article-id pub-id-type="pii">S2056989017011252</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Research Communications</subject>
</subj-group>
</article-categories>
<title-group><article-title>Crystal structure and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate</article-title>
<alt-title><italic>C<sub>6</sub>
H<sub>10</sub>
N<sub>3</sub>
O<sup>+</sup>
·C<sub>7</sub>
H<sub>5</sub>
O<sub>3</sub>
<sup>−</sup>
</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Jeevaraj</surname>
<given-names>Muthaiah</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Sivajeyanthi</surname>
<given-names>Palaniyappan</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Edison</surname>
<given-names>Bellarmin</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Thanigaimani</surname>
<given-names>Kaliyaperumal</given-names>
</name>
<xref ref-type="aff" rid="b">b</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Balasubramani</surname>
<given-names>Kasthuri</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
<xref ref-type="corresp" rid="cor">*</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Razak</surname>
<given-names>Ibrahim Abdul</given-names>
</name>
<xref ref-type="aff" rid="c">c</xref>
<xref ref-type="author-notes" rid="aunote1">‡</xref>
</contrib>
<aff id="a"><label>a</label>
Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu,<country>India</country>
</aff>
<aff id="b"><label>b</label>
Department of Chemistry, Government Arts College, Tiruchirappalli 620 022, Tamil Nadu,<country>India</country>
</aff>
<aff id="c"><label>c</label>
School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>manavaibala@gmail.com</email>
</corresp>
<fn id="aunote1"><label>‡</label>
<p>Thomson Reuters ResearcherID: A-5599-2009.</p>
</fn>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>9</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="epub"><day>08</day>
<month>8</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>08</day>
<month>8</month>
<year>2017</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the . </pmc-comment>
<volume>73</volume>
<issue>Pt 9</issue>
<issue-id pub-id-type="publisher-id">e170900</issue-id>
<fpage>1305</fpage>
<lpage>1307</lpage>
<history><date date-type="received"><day>17</day>
<month>7</month>
<year>2017</year>
</date>
<date date-type="accepted"><day>31</day>
<month>7</month>
<year>2017</year>
</date>
</history>
<permissions><copyright-statement>© Jeevaraj et al. 2017</copyright-statement>
<copyright-year>2017</copyright-year>
<license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/2.0/uk/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.</license-p>
<ali:license_ref>http://creativecommons.org/licenses/by/2.0/uk/</ali:license_ref>
</license>
</permissions>
<self-uri xlink:href="https://doi.org/10.1107/S2056989017011252">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract abstract-type="toc"><p>Tetrameric associations of two cations and two anions occur, being linked by N—H⋯O hydrogen bonds.</p>
</abstract>
<abstract><p>In the title molecular salt, C<sub>6</sub>
H<sub>10</sub>
N<sub>3</sub>
O<sup>+</sup>
·C<sub>7</sub>
H<sub>5</sub>
O<sub>3</sub>
<sup>−</sup>
, the cation is protonated at the N atom lying between the amine and methyl substituents and the dihedral angle between the carboxyl group and its attached ring in the anion is 4.0 (2)°. The anion features an intramolecular O—H⋯O hydrogen bond, which closes an <italic>S</italic>
(6) ring. The cation and anion are linked by two N—H⋯O hydrogen bonds [<italic>R</italic>
<sub>2</sub>
<sup>2</sup>
(8) motif] to generate an ion pair in which the dihedral angle between the aromatic rings is 8.34 (9)°. Crystal symmetry relates two ion pairs bridged by further N—H⋯O hydrogen bonds into a tetrameric <italic>DDAA</italic>
array. The tetramers are linked by pairs of C—H⋯O hydrogen bonds to generate [100] chains. Hirshfeld surface and fingerprint plot analyses are presented.</p>
</abstract>
<kwd-group><kwd>crystal structure</kwd>
<kwd>Hirshfeld surface analysis</kwd>
<kwd>hydrogen bonding</kwd>
</kwd-group>
<funding-group><award-group><funding-source>Department of Science and Technology (DST-SERB)</funding-source>
<award-id>SB/FT/CS-058/2013</award-id>
<principal-award-recipient>PS</principal-award-recipient>
<principal-award-recipient>KB</principal-award-recipient>
</award-group>
<funding-statement>This work was funded by <funding-source>Department of Science and Technology (DST-SERB)</funding-source>
grant <award-id>SB/FT/CS-058/2013</award-id>
to PS and KB. </funding-statement>
</funding-group>
</article-meta>
</front>
<floats-group><fig id="fig1" orientation="portrait" position="float"><label>Figure 1</label>
<caption><p>The asymmetric unit of (I)<xref ref-type="chem" rid="scheme1"></xref>
, with 50% probability displacement ellipsoids. The hydrogen bonds are indicated by dashed lines.</p>
</caption>
<graphic xlink:href="e-73-01305-fig1"></graphic>
</fig>
<fig id="fig2" orientation="portrait" position="float"><label>Figure 2</label>
<caption><p>A [100] chain in the crystal of (I)<xref ref-type="chem" rid="scheme1"></xref>
incorporating <inline-formula><inline-graphic xlink:href="e-73-01305-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
(8), <inline-formula><inline-graphic xlink:href="e-73-01305-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
(8) and <inline-formula><inline-graphic xlink:href="e-73-01305-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
(12) ring motifs.</p>
</caption>
<graphic xlink:href="e-73-01305-fig2"></graphic>
</fig>
<fig id="fig3" orientation="portrait" position="float"><label>Figure 3</label>
<caption><p>Three-dimensional Hirshfeld surface of (I)<xref ref-type="chem" rid="scheme1"></xref>
.</p>
</caption>
<graphic xlink:href="e-73-01305-fig3"></graphic>
</fig>
<fig id="fig4" orientation="portrait" position="float"><label>Figure 4</label>
<caption><p>Fingerprint plots for (I)<xref ref-type="chem" rid="scheme1"></xref>
.</p>
</caption>
<graphic xlink:href="e-73-01305-fig4"></graphic>
</fig>
<table-wrap id="table1" orientation="portrait" position="float"><label>Table 1</label>
<caption><title>Hydrogen-bond geometry (Å, °)</title>
</caption>
<table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
</tr>
</thead>
<tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">N1—H1⋯O2</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.86</td>
<td rowspan="1" colspan="1" align="left" valign="top">1.84</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.7033 (19)</td>
<td rowspan="1" colspan="1" align="left" valign="top">176</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">N2—H2<italic>A</italic>
⋯O3<sup>i</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.86</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.00</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.816 (3)</td>
<td rowspan="1" colspan="1" align="left" valign="top">158</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">N2—H2<italic>B</italic>
⋯O3</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.86</td>
<td rowspan="1" colspan="1" align="left" valign="top">1.99</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.830 (2)</td>
<td rowspan="1" colspan="1" align="left" valign="top">165</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">O4—H4⋯O2</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.82</td>
<td rowspan="1" colspan="1" align="left" valign="top">1.81</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.534 (2)</td>
<td rowspan="1" colspan="1" align="left" valign="top">147</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">C3—H3⋯O1<sup>ii</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.93</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.48</td>
<td rowspan="1" colspan="1" align="left" valign="top">3.374 (3)</td>
<td rowspan="1" colspan="1" align="left" valign="top">160</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-73-01305-efi7.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (ii) <inline-formula><inline-graphic xlink:href="e-73-01305-efi8.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
.</p>
</table-wrap-foot>
</table-wrap>
<table-wrap id="table2" orientation="portrait" position="float"><label>Table 2</label>
<caption><title>Experimental details</title>
</caption>
<table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="2" align="left" valign="top">Crystal data</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Chemical formula</td>
<td rowspan="1" colspan="1" align="left" valign="top">C<sub>6</sub>
H<sub>10</sub>
N<sub>3</sub>
O<sup>+</sup>
·C<sub>7</sub>
H<sub>5</sub>
O<sub>3</sub>
<sup>−</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>M</italic>
<sub>r</sub>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">277.28</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Crystal system, space group</td>
<td rowspan="1" colspan="1" align="left" valign="top">Monoclinic, <italic>P</italic>
2<sub>1</sub>
/<italic>c</italic>
</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Temperature (K)</td>
<td rowspan="1" colspan="1" align="left" valign="top">296</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>a</italic>
, <italic>b</italic>
, <italic>c</italic>
(Å)</td>
<td rowspan="1" colspan="1" align="left" valign="top">9.4291 (12), 15.0620 (19), 12.1595 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">β (°)</td>
<td rowspan="1" colspan="1" align="left" valign="top">128.252 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>V</italic>
(Å<sup>3</sup>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">1356.1 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>Z</italic>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">4</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Radiation type</td>
<td rowspan="1" colspan="1" align="left" valign="top">Mo <italic>K</italic>
α</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">μ (mm<sup>−1</sup>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.10</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Crystal size (mm)</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.55 × 0.33 × 0.16</td>
</tr>
<tr><td rowspan="1" colspan="2" align="left" valign="top"> </td>
</tr>
<tr><td rowspan="1" colspan="2" align="left" valign="top">Data collection</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Diffractometer</td>
<td rowspan="1" colspan="1" align="left" valign="top">Bruker KappaCCD APEXII</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Absorption correction</td>
<td rowspan="1" colspan="1" align="left" valign="top">Multi-scan (<italic>SADABS</italic>
; Bruker, 2004<xref ref-type="bibr" rid="bb2"> ▸</xref>
)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>T</italic>
<sub>min</sub>
, <italic>T</italic>
<sub>max</sub>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.960, 0.984</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">No. of measured, independent and observed [<italic>I</italic>
> 2σ(<italic>I</italic>
)] reflections</td>
<td rowspan="1" colspan="1" align="left" valign="top">33325, 4033, 2373</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>R</italic>
<sub>int</sub>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.042</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">(sin θ/λ)<sub>max</sub>
(Å<sup>−1</sup>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.708</td>
</tr>
<tr><td rowspan="1" colspan="2" align="left" valign="top"> </td>
</tr>
<tr><td rowspan="1" colspan="2" align="left" valign="top">Refinement</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>R</italic>
[<italic>F</italic>
<sup>2</sup>
> 2σ(<italic>F</italic>
<sup>2</sup>
)], <italic>wR</italic>
(<italic>F</italic>
<sup>2</sup>
), <italic>S</italic>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.056, 0.164, 1.02</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">No. of reflections</td>
<td rowspan="1" colspan="1" align="left" valign="top">4033</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">No. of parameters</td>
<td rowspan="1" colspan="1" align="left" valign="top">183</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">H-atom treatment</td>
<td rowspan="1" colspan="1" align="left" valign="top">H atoms treated by a mixture of independent and constrained refinement</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Δρ<sub>max</sub>
, Δρ<sub>min</sub>
(e Å<sup>−3</sup>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.21, −0.19</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Computer programs: <italic>APEX2</italic>
and <italic>SAINT</italic>
(Bruker, 2004<xref ref-type="bibr" rid="bb2"> ▸</xref>
), <italic>SHELXTL</italic>
(Sheldrick, 2008<xref ref-type="bibr" rid="bb14"> ▸</xref>
) and <italic>PLATON</italic>
(Spek, 2009<xref ref-type="bibr" rid="bb16"> ▸</xref>
).</p>
</table-wrap-foot>
</table-wrap>
</floats-group>
</pmc>
</record>
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