Commits

Sam Adams committed 30c33a1

Update + add tests to Crystallography import

Comments (0)

Files changed (12)

crystallography-common/src/main/java/uk/ac/cam/ch/wwmm/chempound/crystal/rdf/ChemAxiom.java

+package uk.ac.cam.ch.wwmm.chempound.crystal.rdf;
+
+import com.hp.hpl.jena.rdf.model.Resource;
+import com.hp.hpl.jena.rdf.model.ResourceFactory;
+
+/**
+ * @author Sam Adams
+ */
+public class ChemAxiom {
+
+    protected static final String uri = "http://www.polymerinformatics.com/ChemAxiom/ChemDomain.owl#";
+
+    public static String getURI() {
+        return uri;
+    }
+
+    public static final Resource MolecularEntity = ResourceFactory.createResource(uri + "MolecularEntity");
+
+}

crystallography-common/src/main/java/uk/ac/cam/ch/wwmm/chempound/crystal/rdf/CifDict.java

     private static Model m_model = ModelFactory.createDefaultModel();
 
     /** <p>The namespace of the vocabulary as a string</p> */
-    public static final String NS = "http://www.xml-cml.org/dict/cif/";
-//    public static final String NS = "http://www.iucr.org/cif-rdf-schema#";
+    public static final String NS = "http://www.xml-cml.org/dictionary/cif/";
 
 
     public static final Property diffrnAmbientTemperature = m_model.createProperty(NS, "diffrnAmbientTemperature");
     public static final Property refineLsWrFactorGt = m_model.createProperty(NS, "refineLsWrFactorGt");
     public static final Property refineLsWrFactorRef = m_model.createProperty(NS, "refineLsWrFactorRef");
 
+    public static final Property z = m_model.createProperty(NS, "z");
+    public static final Property zPrime = m_model.createProperty(NS, "zPrime");
+
+    public static final Property numberOfSymmetryOperators = m_model.createProperty(NS, "numberOfSymmetryOperators");
 
 }

crystallography-common/src/main/java/uk/ac/cam/ch/wwmm/chempound/crystal/rdf/Cryst.java

 
     public static final Property hasUnitCell = m_model.createProperty(NS, "unitCell");
 
-    public static final Property cellLengthA = m_model.createProperty(NS, "UnitCellLengthA");
-    public static final Property cellLengthB = m_model.createProperty(NS, "UnitCellLengthB");
-    public static final Property cellLengthC = m_model.createProperty(NS, "UnitCellLengthC");
+    public static final Property cellLengthA = m_model.createProperty(NS, "cellLengthA");
+    public static final Property cellLengthB = m_model.createProperty(NS, "cellLengthB");
+    public static final Property cellLengthC = m_model.createProperty(NS, "cellLengthC");
 
-    public static final Property cellAngleAlpha = m_model.createProperty(NS, "UnitCellAngleAlpha");
-    public static final Property cellAngleBeta = m_model.createProperty(NS, "UnitCellAngleBeta");
-    public static final Property cellAngleGamma = m_model.createProperty(NS, "UnitCellAngleGamma");
+    public static final Property cellAngleAlpha = m_model.createProperty(NS, "cellAngleAlpha");
+    public static final Property cellAngleBeta = m_model.createProperty(NS, "cellAngleBeta");
+    public static final Property cellAngleGamma = m_model.createProperty(NS, "cellAngleGamma");
 
     public static final Property hasMoiety = m_model.createProperty(NS, "hasMoiety");
-    
+
+
 }

crystallography-importer/src/main/java/uk/ac/cam/ch/wwmm/chempound/crystal/importer/CrystalCml2RdfConverter.java

 import com.hp.hpl.jena.vocabulary.OWL;
 import com.hp.hpl.jena.vocabulary.RDF;
 import com.hp.hpl.jena.vocabulary.RDFS;
+import com.hp.hpl.jena.vocabulary.XSD;
 import nu.xom.*;
 import org.apache.log4j.Logger;
 import org.xmlcml.cml.base.CMLElement;
 import org.xmlcml.cml.base.CMLUtil;
+import org.xmlcml.cml.converters.cif.dict.UnitsDictionary;
 import org.xmlcml.cml.element.*;
 import uk.ac.cam.ch.wwmm.chempound.chemistry.Cml2RdfConverter;
+import uk.ac.cam.ch.wwmm.chempound.crystal.rdf.ChemAxiom;
+import uk.ac.cam.ch.wwmm.chempound.crystal.rdf.CifDict;
+import uk.ac.cam.ch.wwmm.chempound.crystal.rdf.Cryst;
 import uk.ac.cam.ch.wwmm.chempound.rdf.cml.CmlRdf;
 import uk.ac.cam.ch.wwmm.chempound.rdf.DCTerms;
 
 
     private static final Logger LOG = Logger.getLogger(CrystalCml2RdfConverter.class);
 
-    private static final String CRYST_NS = "http://www.xmlcml.org/cryst-rdf-schema#";
-    private static final String UNITS_NS = "http://www.xmlcml.org/units-rdf-schema#";
-    private static final String CHEMAXIOM_NS = "http://www.polymerinformatics.com/ChemAxiom/ChemDomain.owl#";
-    private static final String XSD_NS = "http://www.w3.org/2001/XMLSchema#";
-    private static final String OCO_NS = "http://www.openarchives.org/ore/chem/experiments/";
-    private static final String IUPAC_NS = "http://www.iupac.org/rdf-schema#";
-    private static final String OPENBABEL_NS = "http://openbabel.org/rdf-schema#";
-    private static final String CIF_DICT_NS = "http://www.xml-cml.org/dict/cif/";
-
-    private static final Model m_model = ModelFactory.createDefaultModel();
-
-    private static final Property zProp = m_model.createProperty(CRYST_NS+"z");
-    private static final Property zPrimeProperty = m_model.createProperty(CRYST_NS+"zPrime");
-    private static final Property numberOfSymmetryOperators = m_model.createProperty(CRYST_NS+"numberOfSymmetryOperators");
-    private static final Property hmSpaceGroupProperty = m_model.createProperty(CIF_DICT_NS+"symmetrySpaceGroupNameHM");
-
-
-    public static final Resource CrystallographicExperiment = m_model.createResource(CRYST_NS+"CrystallographicExperiment");
-    public static final Resource UnitCell = m_model.createResource(CRYST_NS+"UnitCell");
-
-    private static final Property crystUnitCell = m_model.createProperty(CRYST_NS+"unitCell");
-    private static final Property hasMoietyProp = m_model.createProperty(CRYST_NS+"hasMoiety");
-
-
-    public Model createModel(CMLCml cml, URI baseUri) throws ParsingException, IOException {
+    public Model createModel(CMLCml cml, URI baseUri) {
         CMLModule module = findCrystallographyExperimentModule(cml);
         return createModel(module, baseUri);
     }
         return null;
     }
 
-    public Model createModel(CMLModule experimentModule, URI baseUri) throws ParsingException, IOException {
-
-        CMLModule crystalModule = findModule(experimentModule, "http://www.xml-cml.org/convention/crystalStructure");
-
-        CMLMolecule parentMol = (CMLMolecule) crystalModule.getFirstCMLChild(CMLMolecule.TAG);
-        List<CMLMolecule> moieties = parentMol.getDescendantsOrMolecule();
+    public Model createModel(CMLModule experimentModule, URI baseUri) {
 
         Model model = ModelFactory.createDefaultModel();
 
         model.setNsPrefix("cml", CmlRdf.getURI());
-        model.setNsPrefix("cryst", CRYST_NS);
-        model.setNsPrefix("chem", CHEMAXIOM_NS);
-        model.setNsPrefix("xsd", XSD_NS);
-        model.setNsPrefix("oco", OCO_NS);
-        model.setNsPrefix("dc", DCTerms.getURI());
-        model.setNsPrefix("units", UNITS_NS);
-        model.setNsPrefix("iupac", IUPAC_NS);
-        model.setNsPrefix("openbabel", OPENBABEL_NS);
-        model.setNsPrefix("cif", CIF_DICT_NS);
+        model.setNsPrefix("cryst", Cryst.NS);
+        model.setNsPrefix("iucr", CifDict.NS);
+        model.setNsPrefix("cml", CmlRdf.getURI());
+        model.setNsPrefix("chemaxiom", ChemAxiom.getURI());
+        model.setNsPrefix("dct", DCTerms.getURI());
         model.setNsPrefix("rdf", RDF.getURI());
         model.setNsPrefix("rdfs", RDFS.getURI());
+        model.setNsPrefix("xsd", XSD.getURI());
 
-        URI unitCellUri = baseUri.resolve("#thisUnitCell");
+        CMLModule crystalStructureModule = findCrystalStructureModule(experimentModule);
 
-        Resource thisCryst = model.createResource(baseUri.toString(), CrystallographicExperiment);
-        Resource thisUnitCell = model.createResource(unitCellUri.toString(), UnitCell);
-        thisCryst.addProperty(crystUnitCell, thisUnitCell);
+        CMLMolecule parentMol = findParentMolecule(crystalStructureModule);
+        List<CMLMolecule> moieties = parentMol.getDescendantsOrMolecule();
+
+        Resource thisCryst = createCrystallographicExperimentResource(baseUri, model);
+        Resource thisUnitCell = createUnitCellResource(baseUri, model, thisCryst);
 
         List<Node> properties = CMLUtil.getQueryNodes(experimentModule, "./cml:property", CML_XPATH);
         addProperties(model, thisCryst, properties);
+
         attachMoieties(model, thisCryst, moieties);
         attachIdentifiers(thisCryst, model, parentMol);
 
-        CMLCrystal crystal = (CMLCrystal)crystalModule.getFirstCMLChild(CMLCrystal.TAG);
+        CMLCrystal crystal = (CMLCrystal) crystalStructureModule.getFirstCMLChild(CMLCrystal.TAG);
         attachCellParameters(model, thisUnitCell, crystal);
+
         String crystZ = crystal.getAttributeValue("z");
         if (crystZ != null) {
-            thisCryst.addProperty(zProp, model.createTypedLiteral(crystZ, XSDDatatype.XSDint));
+            thisCryst.addProperty(CifDict.z, model.createTypedLiteral(crystZ, XSDDatatype.XSDint));
         }
         CMLSymmetry symmetry = (CMLSymmetry)crystal.getFirstCMLChild(CMLSymmetry.TAG);
         if (symmetry != null) {
             CMLFormula formula = (CMLFormula)formulaElements.get(i);
             String dictRef = formula.getDictRef();
             String alteredDictRef = createIucrPredicate(getDictRefPostfix(dictRef));
-            Property prop = model.createProperty(CIF_DICT_NS+alteredDictRef);
+            Property prop = model.createProperty(CifDict.NS, alteredDictRef);
             thisCryst.addProperty(prop, model.createTypedLiteral(formula.getInline(), XSDDatatype.XSDstring));
         }
 
         for (Node node : arrays) {
             CMLArray array = (CMLArray) node;
             String dictRef = CmlRdfUtils.getDictRefUri(array);
-            if ((CIF_DICT_NS+"publ_author_name").equals(dictRef)) {
-                Property prop = model.createProperty(CIF_DICT_NS+"publAuthorName");
+            if ((CifDict.NS+"publ_author_name").equals(dictRef)) {
+                Property prop = model.createProperty(CifDict.NS, "publ_author_name");
                 for (String name : array.getStrings()) {
                     thisCryst.addProperty(prop, name);
+                    thisCryst.addProperty(DCTerms.contributor, name);
                 }
             }
         }
 
+        // Add dc:title
+        String title = findTitle(thisCryst);
+        if (title != null) {
+            thisCryst.addProperty(DCTerms.title, title.trim());
+        }
+
         return model;
     }
 
+    private String findTitle(Resource thisCryst) {
+        Statement s = thisCryst.getProperty(ResourceFactory.createProperty(CifDict.NS, "publ_section_title"));
+        if (s != null) {
+            return s.getString();
+        }
+        return null;
+    }
+
+    private Resource createCrystallographicExperimentResource(URI baseUri, Model model) {
+        return model.createResource(baseUri.toString(), Cryst.CrystallographicExperiment);
+    }
+
+    private Resource createUnitCellResource(URI baseUri, Model model, Resource thisCryst) {
+        URI unitCellUri = baseUri.resolve("#unitCell");
+        Resource thisUnitCell = model.createResource(unitCellUri.toString(), Cryst.UnitCell);
+        thisCryst.addProperty(Cryst.hasUnitCell, thisUnitCell);
+        return thisUnitCell;
+    }
+
+    private CMLMolecule findParentMolecule(CMLModule crystalStructureModule) {
+        return (CMLMolecule) crystalStructureModule.getFirstCMLChild(CMLMolecule.TAG);
+    }
+
+    private CMLModule findCrystalStructureModule(CMLModule experimentModule) {
+        return findModule(experimentModule, "http://www.xml-cml.org/convention/crystalStructure");
+    }
+
     private void attachIdentifiers(Resource resource, Model model, CMLMolecule molecule) {
         Elements identifiers = molecule.getChildCMLElements("identifier");
         for (int i = 0; i < identifiers.size(); i++) {
 
     private void attachSymmetry(Model model, Resource thisCryst, String crystZ, CMLSymmetry symmetry) {
         int numSymEls = symmetry.getTransform3Elements().size();
-        thisCryst.addProperty(numberOfSymmetryOperators, model.createTypedLiteral(numSymEls, XSDDatatype.XSDint));
+        thisCryst.addProperty(CifDict.numberOfSymmetryOperators, model.createTypedLiteral(numSymEls, XSDDatatype.XSDint));
 
         if (crystZ != null) {
             double zPrime = Double.valueOf(crystZ)/numSymEls;
-            thisCryst.addProperty(zPrimeProperty, model.createTypedLiteral(zPrime, XSDDatatype.XSDdouble));
+            thisCryst.addProperty(CifDict.zPrime, model.createTypedLiteral(zPrime, XSDDatatype.XSDdouble));
         }
 
         String hallSpaceGroup = symmetry.getAttributeValue("spaceGroup");
         if (hallSpaceGroup != null) {
-            thisCryst.addProperty(hmSpaceGroupProperty, model.createTypedLiteral(hallSpaceGroup, XSDDatatype.XSDstring));
+            thisCryst.addProperty(CifDict.symmetrySpaceGroupNameHM, model.createTypedLiteral(hallSpaceGroup, XSDDatatype.XSDstring));
         }
     }
 
     private void attachCellParameters(Model model, Resource thisUnitCell, CMLCrystal crystal) {
         for (CMLScalar cellScalar : crystal.getCellScalars()) {
+
             Resource paramBNode = model.createResource(CmlRdf.Scalar);
             paramBNode.addProperty(RDF.value, model.createTypedLiteral(cellScalar.getValue(), XSDDatatype.XSDdouble));
             paramBNode.addProperty(CmlRdf.errorValue, model.createTypedLiteral(cellScalar.getErrorValue(), XSDDatatype.XSDdouble));
+
             String dictRef = cellScalar.getDictRef();
-            Property cellParamProp = null;
+            Property cellParamProp;
             if ("iucr:cell_length_a".equals(dictRef)) {
-                cellParamProp = model.createProperty(CRYST_NS+"UnitCellLengthA");
-                paramBNode.addProperty(CmlRdf.units, model.createResource(UNITS_NS+"angstroms"));
+                cellParamProp = Cryst.cellLengthA;
+                paramBNode.addProperty(CmlRdf.units, model.createResource(UnitsDictionary.U_ANGSTROM));
             } else if ("iucr:cell_length_b".equals(dictRef)) {
-                cellParamProp = model.createProperty(CRYST_NS+"UnitCellLengthB");
-                paramBNode.addProperty(CmlRdf.units, model.createResource(UNITS_NS+"angstroms"));
+                cellParamProp = Cryst.cellLengthB;
+                paramBNode.addProperty(CmlRdf.units, model.createResource(UnitsDictionary.U_ANGSTROM));
             } else if ("iucr:cell_length_c".equals(dictRef)) {
-                cellParamProp = model.createProperty(CRYST_NS+"UnitCellLengthC");
-                paramBNode.addProperty(CmlRdf.units, model.createResource(UNITS_NS+"angstroms"));
+                cellParamProp = Cryst.cellLengthC;
+                paramBNode.addProperty(CmlRdf.units, model.createResource(UnitsDictionary.U_ANGSTROM));
             } else if ("iucr:cell_angle_alpha".equals(dictRef)) {
-                cellParamProp = model.createProperty(CRYST_NS+"UnitCellAngleAlpha");
-                paramBNode.addProperty(CmlRdf.units, model.createResource(UNITS_NS+"degrees"));
+                cellParamProp = Cryst.cellAngleAlpha;
+                paramBNode.addProperty(CmlRdf.units, model.createResource(UnitsDictionary.U_DEGREE));
             } else if ("iucr:cell_angle_beta".equals(dictRef)) {
-                cellParamProp = model.createProperty(CRYST_NS+"UnitCellAngleBeta");
-                paramBNode.addProperty(CmlRdf.units, model.createResource(UNITS_NS+"degrees"));
+                cellParamProp = Cryst.cellAngleBeta;
+                paramBNode.addProperty(CmlRdf.units, model.createResource(UnitsDictionary.U_DEGREE));
             } else if ("iucr:cell_angle_gamma".equals(dictRef)) {
-                cellParamProp = model.createProperty(CRYST_NS+"UnitCellAngleGamma");
-                paramBNode.addProperty(CmlRdf.units, model.createResource(UNITS_NS+"degrees"));
+                cellParamProp = Cryst.cellAngleGamma;
+                paramBNode.addProperty(CmlRdf.units, model.createResource(UnitsDictionary.U_DEGREE));
+            } else {
+                throw new RuntimeException("Unsupported cell parameter: "+dictRef);
             }
+
             thisUnitCell.addProperty(cellParamProp, paramBNode);
         }
     }
             URI moietyUri = baseUri.resolve('#'+moietyId);
             Resource thisMoi = model.createResource(moietyUri.toString());
 
-            thisMoi.addProperty(RDF.type, model.createResource(CHEMAXIOM_NS+"MolecularEntity"));
+            thisMoi.addProperty(RDF.type, ChemAxiom.MolecularEntity);
             attachIdentifiers(thisMoi, model, moiety);
 
             CMLFormula formula = (CMLFormula)moiety.getFirstCMLChild(CMLFormula.TAG);
                 formulaBNode.addProperty(RDF.value, model.createTypedLiteral(concise, XSDDatatype.XSDstring));
             }
 
-            thisCryst.addProperty(hasMoietyProp, thisMoi);
+            thisCryst.addProperty(Cryst.hasMoiety, thisMoi);
         }
     }
 
         String dictRef = property.getDictRef();
         String prefix = getPrefix(dictRef);
         String ns = property.getNamespaceURI(prefix);
-        if (CIF_DICT_NS.equals(ns)) {
+        if (CifDict.NS.equals(ns)) {
             return true;
         }
         return false;

crystallography-importer/src/main/java/uk/ac/cam/ch/wwmm/chempound/crystal/importer/CrystalStructureImporter.java

 
         LocalResource cmlResource = createCmlResource(completeCml, id+".cml");
 
-//        Serializer ser = new Serializer(System.out);
-//        ser.setIndent(2);
-//        Document doc = completeCml.getDocument();
-//        if (doc == null) {
-//            doc = new Document(completeCml);
-//        }
-//        ser.write(doc);
-//
-//        System.exit(0);
-
         LocalResource imageResource, thumbnailResource;
 
         File imageFile = File.createTempFile("image", "png");
 
     public static void attachIdentifiers(CMLCml completeCml) {
         CMLMolecule molecule = (CMLMolecule) CMLUtil.getQueryNodes(completeCml, "//cml:molecule", CML_XPATH).get(0);
-        Serializer ser = new Serializer(System.out);
-        ser.setIndent(2);
-        try {
-            ParentNode p = molecule;
-            while (p.getParent() != null) {
-                p = p.getParent();
-            }
-            ser.write(new Document((Element)p));
-        } catch (IOException e) {
-            e.printStackTrace();  //To change body of catch statement use File | Settings | File Templates.
-        }
+//        Serializer ser = new Serializer(System.out);
+//        ser.setIndent(2);
+//        try {
+//            ParentNode p = molecule;
+//            while (p.getParent() != null) {
+//                p = p.getParent();
+//            }
+//            ser.write(new Document((Element)p));
+//        } catch (IOException e) {
+//            e.printStackTrace();  //To change body of catch statement use File | Settings | File Templates.
+//        }
 
 
 
         new ConnectionTableTool(molecule).partitionIntoMolecules();
 
-        try {
-            ser.write(molecule.getDocument());
-        } catch (IOException e) {
-            e.printStackTrace();  //To change body of catch statement use File | Settings | File Templates.
-        }
-
-        System.exit(0);
+//        try {
+//            ser.write(molecule.getDocument());
+//        } catch (IOException e) {
+//            e.printStackTrace();  //To change body of catch statement use File | Settings | File Templates.
+//        }
+//
+//        System.exit(0);
 
 
         Elements mols = molecule.getChildCMLElements("molecule");

crystallography-importer/src/test/java/uk/ac/cam/ch/wwmm/chempound/crystal/importer/CrystalCml2RdfConverterTest.java

+package uk.ac.cam.ch.wwmm.chempound.crystal.importer;
+
+import arq.cmdline.CmdLARQ;
+import com.hp.hpl.jena.rdf.model.*;
+import com.hp.hpl.jena.vocabulary.DCTerms;
+import com.hp.hpl.jena.vocabulary.RDF;
+import nu.xom.Document;
+import nu.xom.ParsingException;
+import org.apache.commons.io.IOUtils;
+import org.junit.AfterClass;
+import org.junit.BeforeClass;
+import org.junit.Test;
+import org.xmlcml.cml.base.CMLBuilder;
+import org.xmlcml.cml.element.CMLCml;
+import uk.ac.cam.ch.wwmm.chempound.crystal.rdf.CifDict;
+import uk.ac.cam.ch.wwmm.chempound.crystal.rdf.Cryst;
+import uk.ac.cam.ch.wwmm.chempound.rdf.cml.CmlRdf;
+
+import java.io.IOException;
+import java.io.InputStream;
+import java.net.URI;
+import java.util.Arrays;
+import java.util.HashSet;
+import java.util.Set;
+
+import static org.junit.Assert.*;
+
+/**
+ * @author sea36
+ */
+public class CrystalCml2RdfConverterTest {
+
+    private static CMLCml cml;
+
+    @BeforeClass
+    public static void loadCml() throws IOException, ParsingException {
+        InputStream in = CrystalCml2RdfConverter.class.getResourceAsStream("/wn2432.cml");
+        try {
+            CMLBuilder builder = new CMLBuilder();
+            Document doc = builder.build(in);
+            cml = (CMLCml) doc.getRootElement();
+        } finally {
+            IOUtils.closeQuietly(in);
+        }
+    }
+
+    @AfterClass
+    public static void releaseMemory() {
+        cml = null;
+    }
+
+
+    @Test
+    public void testCrystallographicExperiment() {
+        CrystalCml2RdfConverter converter = new CrystalCml2RdfConverter();
+        Model model = converter.createModel(cml, URI.create("http://example.com/crystal"));
+
+        Resource resource = model.getResource("http://example.com/crystal");
+        assertTrue(resource.hasProperty(RDF.type, Cryst.CrystallographicExperiment));
+    }
+
+    @Test
+    public void testUnitCell() {
+        CrystalCml2RdfConverter converter = new CrystalCml2RdfConverter();
+        Model model = converter.createModel(cml, URI.create("http://example.com/crystal"));
+
+        Resource resource = model.getResource("http://example.com/crystal");
+        assertTrue(resource.hasProperty(RDF.type, Cryst.CrystallographicExperiment));
+
+        Resource unitCell = resource.getPropertyResourceValue(Cryst.hasUnitCell);
+        assertNotNull(unitCell);
+    }
+
+
+    @Test
+    public void testUnitCellParameters() {
+        CrystalCml2RdfConverter converter = new CrystalCml2RdfConverter();
+        Model model = converter.createModel(cml, URI.create("http://example.com/crystal"));
+
+        Resource resource = model.getResource("http://example.com/crystal");
+        assertTrue(resource.hasProperty(RDF.type, Cryst.CrystallographicExperiment));
+
+        Resource unitCell = resource.getPropertyResourceValue(Cryst.hasUnitCell);
+        assertNotNull(unitCell);
+
+        Resource cellLengthA = unitCell.getPropertyResourceValue(Cryst.cellLengthA);
+        assertNotNull(cellLengthA);
+        assertEquals(14.5434, cellLengthA.getRequiredProperty(RDF.value).getDouble(), 0.0001);
+
+        Resource cellLengthB = unitCell.getPropertyResourceValue(Cryst.cellLengthB);
+        assertNotNull(cellLengthB);
+        assertEquals(5.8198, cellLengthB.getRequiredProperty(RDF.value).getDouble(), 0.0001);
+
+        Resource cellLengthC = unitCell.getPropertyResourceValue(Cryst.cellLengthC);
+        assertNotNull(cellLengthC);
+        assertEquals(23.045, cellLengthC.getRequiredProperty(RDF.value).getDouble(), 0.0001);
+
+        Resource cellAngleAlpha = unitCell.getPropertyResourceValue(Cryst.cellAngleAlpha);
+        assertNotNull(cellAngleAlpha);
+        assertEquals(90.0, cellAngleAlpha.getRequiredProperty(RDF.value).getDouble(), 0.0001);
+
+        Resource cellAngleBeta = unitCell.getPropertyResourceValue(Cryst.cellAngleBeta);
+        assertNotNull(cellAngleBeta);
+        assertEquals(90.0, cellAngleBeta.getRequiredProperty(RDF.value).getDouble(), 0.0001);
+
+        Resource cellAngleGamma = unitCell.getPropertyResourceValue(Cryst.cellAngleGamma);
+        assertNotNull(cellAngleGamma);
+        assertEquals(90.0, cellAngleGamma.getRequiredProperty(RDF.value).getDouble(), 0.0001);
+    }
+
+    @Test
+    public void testCrystalProperties() {
+        CrystalCml2RdfConverter converter = new CrystalCml2RdfConverter();
+        Model model = converter.createModel(cml, URI.create("http://example.com/crystal"));
+
+        Resource resource = model.getResource("http://example.com/crystal");
+        assertTrue(resource.hasProperty(RDF.type, Cryst.CrystallographicExperiment));
+
+        Statement s1 = resource.getRequiredProperty(model.createProperty(CifDict.NS, "exptl_crystal_colour"));
+        assertNotNull(s1);
+        assertEquals("colorless", s1.getString());
+
+        Resource r2 = resource.getPropertyResourceValue(model.createProperty(CifDict.NS, "cell_measurement_theta_min"));
+        assertNotNull(r2);
+        assertEquals(2.26, r2.getRequiredProperty(RDF.value).getDouble(), 0.0001);
+        assertEquals("http://www.xml-cml.org/unit/nonSi/degree", r2.getPropertyResourceValue(CmlRdf.units).getURI());
+    }
+
+
+    @Test
+    public void testDcTitle() {
+        CrystalCml2RdfConverter converter = new CrystalCml2RdfConverter();
+        Model model = converter.createModel(cml, URI.create("http://example.com/crystal"));
+
+        Resource r = model.getResource("http://example.com/crystal");
+        Statement s = model.getProperty(r, DCTerms.title);
+        assertEquals("<i>N</i>-(Pyridin-2-ylmethyl)pyridin-2-amine", s.getString());
+
+    }
+
+    @Test
+    public void testDcContributor() {
+        CrystalCml2RdfConverter converter = new CrystalCml2RdfConverter();
+        Model model = converter.createModel(cml, URI.create("http://example.com/crystal"));
+
+        Resource r = model.getResource("http://example.com/crystal");
+        Set<String> contributors = new HashSet<String>();
+        for (StmtIterator it = r.listProperties(DCTerms.contributor); it.hasNext();) {
+            Statement s = it.next();
+            contributors.add(s.getString());
+        }
+        assertEquals(new HashSet<String>(Arrays.asList(
+                "Park, Ki-Min" , "Moon, Suk-Hee", "Kim, Tae Ho"
+        )), contributors);
+
+    }
+
+
+}

crystallography-importer/src/test/resources/wn2432.cml

+<?xml version="1.0" encoding="UTF-8"?>
+<cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/"
+     xmlns:iucr="http://www.xml-cml.org/dictionary/cif/" xmlns:nonSi="http://www.xml-cml.org/unit/nonSi/"
+     xmlns:si="http://www.xml-cml.org/unit/si" xmlns:unitType="http://www.xml-cml.org/unit/unitType/"
+     xmlns:cmlDict="http://www.xml-cml.org/dictionary/cml/">
+    <module convention="convention:crystallographyExperiment">
+        <property dictRef="iucr:audit_creation_method">
+            <scalar dataType="xsd:string">form.cif (version 2.0)</scalar>
+        </property>
+        <property dictRef="iucr:journal_date_recd_electronic">
+            <scalar dataType="xsd:string">2011-05-03</scalar>
+        </property>
+        <property dictRef="iucr:journal_date_accepted">
+            <scalar dataType="xsd:string">2011-05-04</scalar>
+        </property>
+        <property dictRef="iucr:journal_name_full">
+            <scalar dataType="xsd:string">Acta Crystallographica, Section E</scalar>
+        </property>
+        <property dictRef="iucr:journal_year">
+            <scalar dataType="xsd:string">2011</scalar>
+        </property>
+        <property dictRef="iucr:journal_volume">
+            <scalar dataType="xsd:string">67</scalar>
+        </property>
+        <property dictRef="iucr:journal_issue">
+            <scalar dataType="xsd:string">6</scalar>
+        </property>
+        <property dictRef="iucr:journal_page_first">
+            <scalar dataType="xsd:string">o1355</scalar>
+        </property>
+        <property dictRef="iucr:journal_page_last">
+            <scalar dataType="xsd:string">o1355</scalar>
+        </property>
+        <property dictRef="iucr:journal_paper_category">
+            <scalar dataType="xsd:string">QO</scalar>
+        </property>
+        <property dictRef="iucr:journal_coeditor_code">
+            <scalar dataType="xsd:string">WN2432</scalar>
+        </property>
+        <property dictRef="iucr:publ_contact_author_fax">
+            <scalar dataType="xsd:string">+82-55-753-7614</scalar>
+        </property>
+        <property dictRef="iucr:publ_contact_author_phone">
+            <scalar dataType="xsd:string">+82-55-772-1483</scalar>
+        </property>
+        <property dictRef="iucr:publ_section_title">
+            <scalar dataType="xsd:string">
+                &lt;i&gt;N&lt;/i&gt;-(Pyridin-2-ylmethyl)pyridin-2-amine
+            </scalar>
+        </property>
+        <table>
+            <arrayList>
+                <array dataType="xsd:string" dictRef="iucr:publ_contact_author_name" delimiter="|">|Park, Ki-Min|Kim, Tae Ho|</array>
+                <array dataType="xsd:string" dictRef="iucr:publ_contact_author_address" delimiter="|">|Department of
+                    Chemistry and Research Institute of Natural Sciences
+                    Gyeongsang National University,
+                    Jinju 660-701
+                    Republic of Korea|Department of Chemistry and Research Institute of Natural Sciences
+                    Gyeongsang National University,
+                    Jinju 660-701
+                    Republic of Korea|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:publ_contact_author_email" delimiter="|">
+                    |kmpark@gnu.ac.kr|thkim@gnu.ac.kr|
+                </array>
+            </arrayList>
+        </table>
+        <table>
+            <arrayList>
+                <array dataType="xsd:string" dictRef="iucr:publ_author_name" delimiter="|">|Moon, Suk-Hee|Kim, Tae Ho|Park, Ki-Min| </array>
+                <array dataType="xsd:string" dictRef="iucr:publ_author_address" delimiter="|">|Department of Food &amp;
+                    Nutrition
+                    Kyungnam College of Information and Technology
+                    Busan 616-701
+                    Republic of Korea|Department of Chemistry and Research Institute of Natural Sciences
+                    Gyeongsang National University,
+                    Jinju 660-701
+                    Republic of Korea|Department of Chemistry and Research Institute of Natural Sciences
+                    Gyeongsang National University,
+                    Jinju 660-701
+                    Republic of Korea|
+                </array>
+            </arrayList>
+        </table>
+        <property dictRef="iucr:audit_creation_method">
+            <scalar dataType="xsd:string">SHELXTL</scalar>
+        </property>
+        <property dictRef="iucr:symmetry_cell_setting">
+            <scalar dataType="xsd:string">orthorhombic</scalar>
+        </property>
+        <property dictRef="iucr:symmetry_space_group_name_hall">
+            <scalar dataType="xsd:string">P 2c -2ac</scalar>
+        </property>
+        <property dictRef="iucr:cell_measurement_reflns_used">
+            <scalar dataType="xsd:double">4097.0</scalar>
+        </property>
+        <property dictRef="iucr:cell_measurement_theta_min">
+            <scalar units="nonSi:degree" dataType="xsd:double">2.26</scalar>
+        </property>
+        <property dictRef="iucr:cell_measurement_theta_max">
+            <scalar units="nonSi:degree" dataType="xsd:double">27.19</scalar>
+        </property>
+        <property dictRef="iucr:cell_measurement_temperature">
+            <scalar units="si:k" dataType="xsd:double" errorValue="2.0">173.0</scalar>
+        </property>
+        <property dictRef="iucr:exptl_crystal_description">
+            <scalar dataType="xsd:string">block</scalar>
+        </property>
+        <property dictRef="iucr:exptl_crystal_colour">
+            <scalar dataType="xsd:string">colorless</scalar>
+        </property>
+        <property dictRef="iucr:exptl_crystal_size_max">
+            <scalar units="nonSi:millimeters" dataType="xsd:double">0.45</scalar>
+        </property>
+        <property dictRef="iucr:exptl_crystal_size_mid">
+            <scalar units="nonSi:millimeters" dataType="xsd:double">0.3</scalar>
+        </property>
+        <property dictRef="iucr:exptl_crystal_size_min">
+            <scalar units="nonSi:millimeters" dataType="xsd:double">0.3</scalar>
+        </property>
+        <property dictRef="iucr:exptl_crystal_density_diffrn">
+            <scalar units="nonSi:megagrams_per_cubic_metre" dataType="xsd:double">1.262</scalar>
+        </property>
+        <property dictRef="iucr:exptl_crystal_density_method">
+            <scalar dataType="xsd:string">not measured</scalar>
+        </property>
+        <property dictRef="iucr:exptl_crystal_f_000">
+            <scalar dataType="xsd:double">784.0</scalar>
+        </property>
+        <property dictRef="iucr:exptl_absorpt_coefficient_mu">
+            <scalar units="nonSi:reciprocal_millimeters" dataType="xsd:double">0.079</scalar>
+        </property>
+        <property dictRef="iucr:exptl_absorpt_correction_type">
+            <scalar dataType="xsd:string">none</scalar>
+        </property>
+        <property dictRef="iucr:exptl_special_details">
+            <scalar dataType="xsd:string">
+            </scalar>
+        </property>
+        <property dictRef="iucr:diffrn_ambient_temperature">
+            <scalar units="si:k" dataType="xsd:double" errorValue="2.0">173.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_radiation_type">
+            <scalar dataType="xsd:string">MoK\a</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_radiation_wavelength">
+            <scalar units="nonSi:angstrom" dataType="xsd:double">0.71073</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_radiation_source">
+            <scalar dataType="xsd:string">fine-focus sealed tube</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_radiation_monochromator">
+            <scalar dataType="xsd:string">graphite</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_measurement_device_type">
+            <scalar dataType="xsd:string">Bruker APEXII CCD</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_measurement_method">
+            <scalar dataType="xsd:string">\f and \w</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_number">
+            <scalar dataType="xsd:double">11034.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_av_r_equivalents">
+            <scalar dataType="xsd:double">0.0596</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_av_sigmai_neti">
+            <scalar dataType="xsd:double">0.0394</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_theta_min">
+            <scalar units="nonSi:degree" dataType="xsd:double">2.8</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_theta_max">
+            <scalar units="nonSi:degree" dataType="xsd:double">26.98</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_theta_full">
+            <scalar units="nonSi:degree" dataType="xsd:double">26.98</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_measured_fraction_theta_max">
+            <scalar dataType="xsd:double">1.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_measured_fraction_theta_full">
+            <scalar dataType="xsd:double">1.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_limit_h_min">
+            <scalar dataType="xsd:double">-18.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_limit_h_max">
+            <scalar dataType="xsd:double">18.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_limit_k_min">
+            <scalar dataType="xsd:double">-7.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_limit_k_max">
+            <scalar dataType="xsd:double">7.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_limit_l_min">
+            <scalar dataType="xsd:double">-21.0</scalar>
+        </property>
+        <property dictRef="iucr:diffrn_reflns_limit_l_max">
+            <scalar dataType="xsd:double">29.0</scalar>
+        </property>
+        <property dictRef="iucr:refine_special_details">
+            <scalar dataType="xsd:string">
+                Refinement of &lt;i&gt;F&lt;/i&gt;^2^ against ALL reflections. The weighted &lt;i&gt;R&lt;/i&gt;-factor
+                &lt;i&gt;wR&lt;/i&gt; and goodness of fit &lt;i&gt;S&lt;/i&gt; are based on &lt;i&gt;F&lt;/i&gt;^2^,
+                conventional
+                &lt;i&gt;R&lt;/i&gt;-factors &lt;i&gt;R&lt;/i&gt; are based on &lt;i&gt;F&lt;/i&gt;, with &lt;i&gt;F&lt;/i&gt;
+                set to zero for
+                negative &lt;i&gt;F&lt;/i&gt;^2^. The threshold expression of &lt;i&gt;F&lt;/i&gt;^2^ &gt;
+                \s(&lt;i&gt;F&lt;/i&gt;^2^) is used only for calculating &lt;i&gt;R&lt;/i&gt;-factors(gt) &lt;i&gt;etc&lt;/i&gt;.
+                and is not relevant to the choice of reflections for refinement.
+                &lt;i&gt;R&lt;/i&gt;-factors based on &lt;i&gt;F&lt;/i&gt;^2^ are statistically about twice as large
+                as those based on &lt;i&gt;F&lt;/i&gt;, and &lt;i&gt;R&lt;/i&gt;- factors based on ALL data will be
+                even larger.
+            </scalar>
+        </property>
+        <property dictRef="iucr:reflns_number_total">
+            <scalar dataType="xsd:double">2182.0</scalar>
+        </property>
+        <property dictRef="iucr:reflns_number_gt">
+            <scalar dataType="xsd:double">1814.0</scalar>
+        </property>
+        <property dictRef="iucr:reflns_threshold_expression">
+            <scalar dataType="xsd:string">I&gt;2\s(I)</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_structure_factor_coef">
+            <scalar dataType="xsd:string">Fsqd</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_matrix_type">
+            <scalar dataType="xsd:string">full</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_r_factor_all">
+            <scalar dataType="xsd:double">0.0681</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_r_factor_gt">
+            <scalar dataType="xsd:double">0.0541</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_wr_factor_gt">
+            <scalar dataType="xsd:double">0.1167</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_wr_factor_ref">
+            <scalar dataType="xsd:double">0.1243</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_goodness_of_fit_ref">
+            <scalar dataType="xsd:double">1.098</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_restrained_s_all">
+            <scalar dataType="xsd:double">1.098</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_number_reflns">
+            <scalar dataType="xsd:double">2182.0</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_number_parameters">
+            <scalar dataType="xsd:double">253.0</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_number_restraints">
+            <scalar dataType="xsd:double">1.0</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_hydrogen_treatment">
+            <scalar dataType="xsd:string">constr</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_weighting_scheme">
+            <scalar dataType="xsd:string">calc</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_weighting_details">
+            <scalar dataType="xsd:string">calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+1.1368P] where P=(Fo^2^+2Fc^2^)/3</scalar>
+        </property>
+        <property dictRef="iucr:atom_sites_solution_primary">
+            <scalar dataType="xsd:string">direct</scalar>
+        </property>
+        <property dictRef="iucr:atom_sites_solution_secondary">
+            <scalar dataType="xsd:string">difmap</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_shift_su_max">
+            <scalar dataType="xsd:double">0.0</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_shift_su_mean">
+            <scalar dataType="xsd:double">0.0</scalar>
+        </property>
+        <property dictRef="iucr:refine_diff_density_max">
+            <scalar units="nonSi:electrons_per_cubic_angstrom" dataType="xsd:double">0.195</scalar>
+        </property>
+        <property dictRef="iucr:refine_diff_density_min">
+            <scalar units="nonSi:electrons_per_cubic_angstrom" dataType="xsd:double">-0.255</scalar>
+        </property>
+        <property dictRef="iucr:refine_ls_extinction_method">
+            <scalar dataType="xsd:string">none</scalar>
+        </property>
+        <property dictRef="iucr:computing_data_collection">
+            <scalar dataType="xsd:string">APEX2 (Bruker, 2006)</scalar>
+        </property>
+        <property dictRef="iucr:computing_cell_refinement">
+            <scalar dataType="xsd:string">SAINT (Bruker, 2006)</scalar>
+        </property>
+        <property dictRef="iucr:computing_data_reduction">
+            <scalar dataType="xsd:string">SAINT (Bruker, 2006)</scalar>
+        </property>
+        <property dictRef="iucr:computing_structure_solution">
+            <scalar dataType="xsd:string">SHELXTL (Sheldrick, 2008)</scalar>
+        </property>
+        <property dictRef="iucr:computing_structure_refinement">
+            <scalar dataType="xsd:string">SHELXTL (Sheldrick, 2008)</scalar>
+        </property>
+        <property dictRef="iucr:computing_molecular_graphics">
+            <scalar dataType="xsd:string">SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)</scalar>
+        </property>
+        <property dictRef="iucr:computing_publication_material">
+            <scalar dataType="xsd:string">SHELXTL (Sheldrick, 2008)</scalar>
+        </property>
+        <property dictRef="iucr:geom_special_details">
+            <scalar dataType="xsd:string">
+                All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
+                are estimated using the full covariance matrix. The cell e.s.d.'s are taken
+                into account individually in the estimation of e.s.d.'s in distances, angles
+                and torsion angles; correlations between e.s.d.'s in cell parameters are only
+                used when they are defined by crystal symmetry. An approximate (isotropic)
+                treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
+                planes.
+            </scalar>
+        </property>
+        <table>
+            <arrayList>
+                <array dataType="xsd:string" dictRef="iucr:geom_hbond_atom_site_label_D" delimiter="|">
+                    |N3|N6|C1|C3|C14|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:geom_hbond_atom_site_label_H" delimiter="|">
+                    |H3N|H6N|H1|H3|H14|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:geom_hbond_atom_site_label_A" delimiter="|">
+                    |N4|N1|Cg1|Cg2|Cg3|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:geom_hbond_site_symmetry_A" delimiter="|">
+                    |||3_575|3_565|3_475|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom" dictRef="iucr:geom_hbond_distance_DH" delimiter="|"
+                       errorValueArray="0.0 0.0 0.0 0.0 0.0">|0.89|0.93|0.95|0.95|0.95|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom" dictRef="iucr:geom_hbond_distance_HA" delimiter="|"
+                       errorValueArray="0.0 0.0 0.0 0.0 0.0">|2.14|2.1|2.77|2.85|2.65|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom" dictRef="iucr:geom_hbond_distance_DA" delimiter="|"
+                       errorValueArray="0.0050 0.0050 0.0 0.0 0.0">|3.019|3.012|3.53|3.69|3.51|
+                </array>
+                <array dataType="xsd:double" units="nonSi:degree" dictRef="iucr:geom_hbond_angle_DHA" delimiter="|"
+                       errorValueArray="0.0 0.0 0.0 0.0 0.0">|172.0|168.0|137.0|147.0|149.0|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:geom_hbond_publ_flag" delimiter="|">|y|y|y|y|y|</array>
+            </arrayList>
+        </table>
+        <property dictRef="iucr:chemical_name_systematic">
+            <scalar dataType="xsd:string">
+                &lt;i&gt;N&lt;/i&gt;-(Pyridin-2-ylmethyl)pyridin-2-amine
+            </scalar>
+        </property>
+        <formula concise="C 11 H 11 N 3" dictRef="iucr:chemical_formula_moiety" inline="C11 H11 N3"/>
+        <formula concise="C 11 H 11 N 3" dictRef="iucr:chemical_formula_sum" inline="C11 H11 N3"/>
+        <formula concise="C 11 H 11 N 3" inline="C11 H11 N3" dictRef="iucr:chemical_formula_iupac"/>
+        <property dictRef="iucr:chemical_formula_weight">
+            <scalar errorValue="0.0" units="nonSi:dalton" dataType="xsd:double">185.23</scalar>
+        </property>
+        <property dictRef="iucr:atom_sites_solution_hydrogens">
+            <scalar dataType="xsd:string">geom</scalar>
+        </property>
+        <table dictRef="iucr:atom_type">
+            <arrayList>
+                <array dataType="xsd:string" dictRef="iucr:atom_type_symbol" delimiter="|">|C|H|N|</array>
+                <array dataType="xsd:string" dictRef="iucr:atom_type_description" delimiter="|">|C|H|N|</array>
+                <array dataType="xsd:double" dictRef="iucr:atom_type_scat_dispersion_real" delimiter="|"
+                       errorValueArray="0.0 0.0 0.0">|0.0033|0.0|0.0061|
+                </array>
+                <array dataType="xsd:double" dictRef="iucr:atom_type_scat_dispersion_imag" delimiter="|"
+                       errorValueArray="0.0 0.0 0.0">|0.0016|0.0|0.0033|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:atom_type_scat_source" delimiter="|">|International Tables
+                    Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International
+                    Tables Vol C Tables 4.2.6.8 and 6.1.1.4|
+                </array>
+            </arrayList>
+        </table>
+        <table dictRef="iucr:atom_site">
+            <arrayList>
+                <array dataType="xsd:string" dictRef="iucr:atom_site_aniso_label" delimiter="|">
+                    |N1|N2|N3|C1|C2|C3|C4|C5|C6|C7|C8|C9|C10|C11|N4|N5|N6|C12|C13|C14|C15|C16|C17|C18|C19|C20|C21|C22|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom2" dictRef="iucr:atom_site_aniso_U_11" delimiter="|"
+                       errorValueArray="0.0017 0.0020 0.0020 0.0020 0.0020 0.0020 0.0019 0.0018 0.0020 0.0017 0.0030 0.0030 0.0020 0.0020 0.0017 0.0018 0.0020 0.0020 0.0020 0.0020 0.0019 0.0018 0.0020 0.0016 0.0020 0.0030 0.0030 0.0020">
+                    |0.0295|0.043|0.03|0.032|0.028|0.024|0.0283|0.0246|0.035|0.0192|0.047|0.056|0.039|0.043|0.0276|0.0383|0.032|0.028|0.025|0.027|0.0261|0.0249|0.035|0.0223|0.034|0.047|0.042|0.045|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom2" dictRef="iucr:atom_site_aniso_U_22" delimiter="|"
+                       errorValueArray="0.0017 0.0017 0.0018 0.0020 0.0030 0.0030 0.0020 0.0018 0.0017 0.0017 0.0019 0.0020 0.0020 0.0020 0.0015 0.0016 0.0018 0.0019 0.0020 0.0030 0.0020 0.0018 0.0019 0.0016 0.0018 0.0019 0.0020 0.0020">
+                    |0.0376|0.0342|0.0433|0.037|0.053|0.061|0.05|0.0343|0.0266|0.0283|0.0277|0.033|0.052|0.055|0.032|0.0299|0.0382|0.0363|0.051|0.067|0.048|0.0361|0.0317|0.0235|0.025|0.0262|0.052|0.046|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom2" dictRef="iucr:atom_site_aniso_U_33" delimiter="|"
+                       errorValueArray="0.0017 0.0018 0.0020 0.0030 0.0030 0.0020 0.0020 0.0018 0.0020 0.0019 0.0030 0.0030 0.0030 0.0020 0.0017 0.0017 0.0020 0.0020 0.0030 0.0020 0.0020 0.0018 0.0019 0.0019 0.0030 0.0030 0.0030 0.0019">
+                    |0.026|0.0342|0.024|0.04|0.044|0.034|0.025|0.023|0.038|0.0292|0.056|0.069|0.036|0.029|0.0265|0.031|0.034|0.037|0.044|0.031|0.033|0.0237|0.0303|0.0306|0.055|0.073|0.043|0.0252|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom2" dictRef="iucr:atom_site_aniso_U_12" delimiter="|"
+                       errorValueArray="0.0014 0.0015 0.0014 0.0016 0.0019 0.0018 0.0018 0.0015 0.0016 0.0014 0.0018 0.0020 0.0020 0.0020 0.0013 0.0014 0.0014 0.0016 0.0018 0.0019 0.0017 0.0015 0.0016 0.0015 0.0016 0.0018 0.0019 0.0019">
+                    |-0.0019|0.0037|-0.0028|-5.0E-4|-0.0048|0.0052|0.0041|0.0020|-8.0E-4|-0.0044|0.0024|0.0|-0.0080|0.0010|0.0025|0.0081|-0.0037|0.0048|0.0010|0.0088|0.0044|0.0085|0.0053|-0.0014|0.0012|9.0E-4|-0.0035|-0.0010|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom2" dictRef="iucr:atom_site_aniso_U_13" delimiter="|"
+                       errorValueArray="0.0013 0.0016 0.0017 0.0020 0.0020 0.0017 0.0016 0.0015 0.0018 0.0016 0.0020 0.0030 0.0020 0.0019 0.0013 0.0015 0.0019 0.0020 0.0020 0.0017 0.0017 0.0015 0.0017 0.0016 0.0020 0.0020 0.0020 0.0019">
+                    |0.0012|-0.0029|9.0E-4|0.0050|0.0020|-0.0063|5.0E-4|0.0050|-8.0E-4|-0.0030|0.016|0.026|0.0090|0.0033|0.0021|-0.0028|-0.0074|0.0090|0.0010|-0.0016|-9.0E-4|0.0019|0.0031|-0.0085|0.011|0.022|0.012|-0.0057|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom2" dictRef="iucr:atom_site_aniso_U_23" delimiter="|"
+                       errorValueArray="0.0014 0.0015 0.0014 0.0018 0.0020 0.0020 0.0018 0.0016 0.0018 0.0015 0.0020 0.0020 0.0020 0.0020 0.0013 0.0015 0.0015 0.0017 0.0020 0.0020 0.0019 0.0016 0.0017 0.0016 0.0019 0.0020 0.0020 0.0018">
+                    |0.0025|0.0128|0.0062|-0.0010|-0.0080|-0.0050|0.0060|-0.0028|7.0E-4|0.0050|0.014|-0.0030|-0.0080|0.011|6.0E-4|0.0027|0.0087|-0.0018|-0.012|-0.0040|0.0066|6.0E-4|0.0011|5.0E-4|0.0082|-0.0080|-0.014|0.0028|
+                </array>
+            </arrayList>
+        </table>
+        <table dictRef="iucr:geom_bond">
+            <arrayList>
+                <array dataType="xsd:string" dictRef="iucr:geom_bond_atom_site_label_1" delimiter="|">
+                    |N1|N1|N2|N2|N3|N3|N3|C1|C1|C2|C2|C3|C3|C4|C4|C6|C6|C6|C7|C8|C8|C9|C9|C10|C10|C11|N4|N4|N5|N5|N6|N6|N6|C12|C12|C13|C13|C14|C14|C15|C15|C17|C17|C17|C18|C19|C19|C20|C20|C21|C21|C22|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:geom_bond_atom_site_label_2" delimiter="|">
+                    |C1|C5|C11|C7|C5|C6|H3N|C2|H1|C3|H2|C4|H3|C5|H4|C7|H6A|H6B|C8|C9|H8|C10|H9|C11|H10|H11|C12|C16|C22|C18|C16|C17|H6N|C13|H12|C14|H13|C15|H14|C16|H15|C18|H17A|H17B|C19|C20|H19|C21|H20|C22|H21|H22|
+                </array>
+                <array dataType="xsd:double" units="nonSi:angstrom" dictRef="iucr:geom_bond_distance" delimiter="|"
+                       errorValueArray="0.0050 0.0050 0.0060 0.0050 0.0050 0.0050 0.0 0.0070 0.0 0.0070 0.0 0.0060 0.0 0.0050 0.0 0.0060 0.0 0.0 0.0050 0.0070 0.0 0.0070 0.0 0.0060 0.0 0.0 0.0050 0.0050 0.0050 0.0050 0.0050 0.0050 0.0 0.0060 0.0 0.0060 0.0 0.0060 0.0 0.0050 0.0 0.0060 0.0 0.0 0.0050 0.0060 0.0 0.0070 0.0 0.0060 0.0 0.0">
+                    |1.336|1.35|1.331|1.337|1.365|1.449|0.8867|1.36|0.95|1.394|0.95|1.373|0.95|1.401|0.95|1.516|0.99|0.99|1.374|1.391|0.95|1.365|0.95|1.368|0.95|0.95|1.335|1.341|1.334|1.339|1.351|1.445|0.9301|1.382|0.95|1.382|0.95|1.373|0.95|1.41|0.95|1.511|0.99|0.99|1.381|1.367|0.95|1.372|0.95|1.376|0.95|0.95|
+                </array>
+            </arrayList>
+        </table>
+        <table dictRef="iucr:geom_angle">
+            <arrayList>
+                <array dataType="xsd:string" dictRef="iucr:geom_angle_atom_site_label_1" delimiter="|">
+                    |C1|C11|C5|C5|C6|N1|N1|C2|C1|C1|C3|C4|C4|C2|C3|C3|C5|N1|N1|N3|N3|N3|C7|N3|C7|H6A|N2|N2|C8|C7|C7|C9|C10|C10|C8|C9|C9|C11|N2|N2|C10|C12|C22|C16|C16|C17|N4|N4|C13|C12|C12|C14|C15|C15|C13|C14|C14|C16|N4|N4|N6|N6|N6|C18|N6|C18|H17A|N5|N5|C19|C20|C20|C18|C19|C19|C21|C20|C20|C22|N5|N5|C21|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:geom_angle_atom_site_label_2" delimiter="|">
+                    |N1|N2|N3|N3|N3|C1|C1|C1|C2|C2|C2|C3|C3|C3|C4|C4|C4|C5|C5|C5|C6|C6|C6|C6|C6|C6|C7|C7|C7|C8|C8|C8|C9|C9|C9|C10|C10|C10|C11|C11|C11|N4|N5|N6|N6|N6|C12|C12|C12|C13|C13|C13|C14|C14|C14|C15|C15|C15|C16|C16|C16|C17|C17|C17|C17|C17|C17|C18|C18|C18|C19|C19|C19|C20|C20|C20|C21|C21|C21|C22|C22|C22|
+                </array>
+                <array dataType="xsd:string" dictRef="iucr:geom_angle_atom_site_label_3" delimiter="|">
+                    |C5|C7|C6|H3N|H3N|C2|H1|H1|C3|H2|H2|C2|H3|H3|C5|H4|H4|N3|C4|C4|C7|H6A|H6A|H6B|H6B|H6B|C8|C6|C6|C9|H8|H8|C8|H9|H9|C11|H10|H10|C10|H11|H11|C16|C18|C17|H6N|H6N|C13|H12|H12|C14|H13|H13|C13|H14|H14|C16|H15|H15|N6|C15|C15|C18|H17A|H17A|H17B|H17B|H17B|C19|C17|C17|C18|H19|H19|C21|H20|H20|C22|H21|H21|C21|H22|H22|
+                </array>
+                <array dataType="xsd:double" units="nonSi:degree" dictRef="iucr:geom_angle" delimiter="|"
+                       errorValueArray="0.3 0.3 0.3 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.3 0.3 0.3 0.3 0.0 0.0 0.0 0.0 0.0 0.4 0.3 0.4 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.3 0.3 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.3 0.3 0.4 0.3 0.0 0.0 0.0 0.0 0.0 0.4 0.3 0.3 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0">
+                    |117.6|117.2|121.6|121.3|111.7|124.8|117.6|117.6|117.4|121.3|121.3|120.0|120.0|120.0|118.5|120.8|120.8|114.7|121.7|123.5|115.5|108.4|108.4|108.4|108.4|107.5|122.5|114.7|122.8|118.6|120.7|120.7|119.4|120.3|120.3|117.6|121.2|121.2|124.7|117.7|117.7|118.2|117.2|123.8|120.1|112.9|124.4|117.8|117.8|117.1|121.4|121.4|120.2|119.9|119.9|118.9|120.6|120.6|116.1|121.2|122.7|115.9|108.3|108.3|108.3|108.3|107.4|122.2|114.1|123.7|119.1|120.5|120.5|119.8|120.1|120.1|117.4|121.3|121.3|124.2|117.9|117.9|
+                </array>
+            </arrayList>
+        </table>
+        <property dictRef="iucr:compoundClass">
+            <scalar dataType="xsd:string">organic</scalar>
+        </property>
+        <module convention="convention:crystalStructure">
+            <crystal z="8">
+                <scalar dictRef="iucr:cell_length_a" dataType="xsd:double" errorValue="0.0014">14.5434</scalar>
+                <scalar dictRef="iucr:cell_length_b" dataType="xsd:double" errorValue="6.0E-4">5.8198</scalar>
+                <scalar dictRef="iucr:cell_length_c" dataType="xsd:double" errorValue="0.0020">23.045</scalar>
+                <scalar dictRef="iucr:cell_angle_alpha" dataType="xsd:double" errorValue="0.0">90.0</scalar>
+                <scalar dictRef="iucr:cell_angle_beta" dataType="xsd:double" errorValue="0.0">90.0</scalar>
+                <scalar dictRef="iucr:cell_angle_gamma" dataType="xsd:double" errorValue="0.0">90.0</scalar>
+                <symmetry spaceGroup="P c a 21">
+                    <transform3>1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0</transform3>
+                    <transform3>-1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.5 0.0 0.0 0.0 1.0</transform3>
+                    <transform3>1.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0</transform3>
+                    <transform3>-1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.5 0.0 0.0 0.0 1.0</transform3>
+                </symmetry>
+            </crystal>
+            <molecule id="container" convention="convention:molecular">
+                <molecule id="moiety_1" count="1.0">
+                    <atomArray>
+                        <atom id="a11" z3="6.9955402000000015" y3="3.63970292" x3="7.988689620000001" zFract="0.30356"
+                              yFract="0.6254" xFract="0.5493" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0346</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C4"/>
+                        </atom>
+                        <atom id="a9" z3="7.137727850000002" y3="4.5656331" x3="8.992184219999999" zFract="0.30973"
+                              yFract="0.7845" xFract="0.6183" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0398</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C3"/>
+                        </atom>
+                        <atom id="a22" z3="10.2296755" y3="3.3417291600000008" x3="3.7129300200000004" zFract="0.4439"
+                              yFract="0.5742" xFract="0.2553" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0421</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C10"/>
+                        </atom>
+                        <atom id="a18" z3="8.0404005" y3="3.8294284000000007" x3="4.50990834" zFract="0.3489"
+                              yFract="0.658" xFract="0.3101" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0435</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C8"/>
+                        </atom>
+                        <atom id="a3" formalCharge="0" z3="5.718155850000001" y3="2.9535485" x3="6.0282393"
+                              zFract="0.24813" yFract="0.5075" xFract="0.4145" elementType="N">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0324</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="N3"/>
+                        </atom>
+                        <atom id="a6" z3="4.675830500000001" y3="6.459978000000001" x3="8.19229722" zFract="0.2029"
+                              yFract="1.11" xFract="0.5633" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.043</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H1"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a21" z3="9.277917" y3="5.10920242" x3="3.50786808" zFract="0.4026" yFract="0.8779"
+                              xFract="0.2412" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.063</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H9"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a25" z3="10.785060000000001" y3="1.4764832600000002" x3="4.15504938" zFract="0.468"
+                              yFract="0.2537" xFract="0.2857" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.051</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H11"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a5" z3="5.277305000000002" y3="5.72610122" x3="8.13848664" zFract="0.229"
+                              yFract="0.9839" xFract="0.5596" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0361</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C1"/>
+                        </atom>
+                        <atom id="a20" z3="9.2018685" y3="4.2280847" x3="3.8540010000000002" zFract="0.3993"
+                              yFract="0.7265" xFract="0.265" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0528</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C9"/>
+                        </atom>
+                        <atom id="a1" z3="5.107924250000002" y3="4.859533" x3="7.13499204" zFract="0.22165"
+                              yFract="0.835" xFract="0.4906" elementType="N">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.031</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="N1"/>
+                        </atom>
+                        <atom id="a13" z3="5.961741500000001" y3="3.81604286" x3="7.05936636" zFract="0.2587"
+                              yFract="0.6557" xFract="0.4854" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0273</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C5"/>
+                        </atom>
+                        <atom id="a23" z3="11.031641500000001" y3="3.5849968" x3="3.2649933" zFract="0.4787"
+                              yFract="0.616" xFract="0.2245" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.05</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H10"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a16" z3="6.2751535" y3="1.3618332000000002" x3="4.96075374" zFract="0.2723"
+                              yFract="0.234" xFract="0.3411" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.04</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H6B"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a2" z3="8.9663486" y3="1.6702826" x3="4.8647673000000005" zFract="0.38908"
+                              yFract="0.287" xFract="0.3345" elementType="N">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0372</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="N2"/>
+                        </atom>
+                        <atom id="a14" z3="6.701716450000002" y3="1.9752401200000003" x3="5.60938938" zFract="0.29081"
+                              yFract="0.3394" xFract="0.3857" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0332</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C6"/>
+                        </atom>
+                        <atom id="a19" z3="7.319092000000001" y3="4.4364335399999995" x3="4.63061856" zFract="0.3176"
+                              yFract="0.7623" xFract="0.3184" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.052</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H8"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a7" z3="6.247499500000002" y3="5.634730360000001" x3="9.08671632" zFract="0.2711"
+                              yFract="0.9682" xFract="0.6248" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0416</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C2"/>
+                        </atom>
+                        <atom id="a24" z3="10.06398195" y3="2.0898901800000003" x3="4.240855440000001" zFract="0.43671"
+                              yFract="0.3591" xFract="0.2916" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0424</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C11"/>
+                        </atom>
+                        <atom id="a12" z3="7.584109500000001" y3="2.8970964400000003" x3="7.924698660000001"
+                              zFract="0.3291" yFract="0.4978" xFract="0.5449" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.041</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H4"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a8" z3="6.316634500000002" y3="6.274326380000001" x3="9.78479952" zFract="0.2741"
+                              yFract="1.0781" xFract="0.6728" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.05</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H2"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a15" z3="6.9618945000000005" y3="1.4374906000000003" x3="6.399096" zFract="0.3021"
+                              yFract="0.247" xFract="0.44" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.04</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H6A"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a10" z3="7.8422135000000015" y3="4.47717214" x3="9.623367779999999" zFract="0.3403"
+                              yFract="0.7693" xFract="0.6617" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.048</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H3"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a4" z3="5.166689000000002" y3="3.1688811" x3="5.36796894" zFract="0.2242"
+                              yFract="0.5445" xFract="0.3691" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.039</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H3N"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a17" z3="7.959282100000002" y3="2.5409246800000003" x3="4.97966016" zFract="0.34538"
+                              yFract="0.4366" xFract="0.3424" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0256</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C7"/>
+                        </atom>
+                    </atomArray>
+                    <bondArray>
+                        <bond id="a8_a7" atomRefs2="a8 a7" order="S"/>
+                        <bond id="a14_a15" atomRefs2="a14 a15" order="S"/>
+                        <bond id="a20_a18" atomRefs2="a20 a18" order="D"/>
+                        <bond id="a20_a22" atomRefs2="a20 a22" order="S"/>
+                        <bond id="a10_a9" atomRefs2="a10 a9" order="S"/>
+                        <bond id="a14_a16" atomRefs2="a14 a16" order="S"/>
+                        <bond id="a13_a11" atomRefs2="a13 a11" order="S"/>
+                        <bond id="a7_a5" atomRefs2="a7 a5" order="D"/>
+                        <bond id="a4_a3" atomRefs2="a4 a3" order="S"/>
+                        <bond id="a17_a2" atomRefs2="a17 a2" order="D"/>
+                        <bond id="a20_a21" atomRefs2="a20 a21" order="S"/>
+                        <bond id="a13_a1" atomRefs2="a13 a1" order="D"/>
+                        <bond id="a1_a5" atomRefs2="a1 a5" order="S"/>
+                        <bond id="a24_a2" atomRefs2="a24 a2" order="S"/>
+                        <bond id="a17_a14" atomRefs2="a17 a14" order="S"/>
+                        <bond id="a19_a18" atomRefs2="a19 a18" order="S"/>
+                        <bond id="a14_a3" atomRefs2="a14 a3" order="S"/>
+                        <bond id="a11_a9" atomRefs2="a11 a9" order="D"/>
+                        <bond id="a7_a9" atomRefs2="a7 a9" order="S"/>
+                        <bond id="a24_a25" atomRefs2="a24 a25" order="S"/>
+                        <bond id="a17_a18" atomRefs2="a17 a18" order="S"/>
+                        <bond id="a24_a22" atomRefs2="a24 a22" order="D"/>
+                        <bond id="a11_a12" atomRefs2="a11 a12" order="S"/>
+                        <bond id="a6_a5" atomRefs2="a6 a5" order="S"/>
+                        <bond id="a13_a3" atomRefs2="a13 a3" order="S"/>
+                        <bond id="a23_a22" atomRefs2="a23 a22" order="S"/>
+                    </bondArray>
+                    <formula formalCharge="0" concise="C 11 H 11 N 3"/>
+                    <identifier convention="iupac:inchi"
+                                value="InChI=1S/C11H11N3/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13-11/h1-8H,9H2,(H,13,14)"/>
+                    <identifier convention="iupac:inchiKey" value="YPBOTAVQNGSFQS-UHFFFAOYSA-N"/>
+                </molecule>
+                <molecule id="moiety_2" count="1.0">
+                    <atomArray>
+                        <atom id="a30" z3="3.8577330000000005" y3="3.0530670799999995" x3="2.7137984399999997"
+                              zFract="0.1674" yFract="0.5246" xFract="0.1866" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0336</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C12"/>
+                        </atom>
+                        <atom id="a49" z3="-0.8015050999999991" y3="7.09550016" x3="6.60415794" zFract="-0.03478"
+                              yFract="1.2192" xFract="0.4541" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0387</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C22"/>
+                        </atom>
+                        <atom id="a32" z3="2.8276215000000007" y3="3.12697854" x3="1.79756424" zFract="0.1227"
+                              yFract="0.5373" xFract="0.1236" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0396</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C13"/>
+                        </atom>
+                        <atom id="a44" z3="1.7214615000000009" y3="4.50045134" x3="6.27693144" zFract="0.0747"
+                              yFract="0.7733" xFract="0.4316" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.046</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H19"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a45" z3="-0.10370249999999927" y3="4.89852566" x3="7.05064032" zFract="-0.0045"
+                              yFract="0.8417" xFract="0.4848" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0487</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C20"/>
+                        </atom>
+                        <atom id="a50" z3="-1.4725754999999991" y3="7.7665231" x3="6.66524022" zFract="-0.0639"
+                              yFract="1.3345" xFract="0.4583" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.046</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H22"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a37" z3="1.5140565000000004" y3="5.83900534" x3="3.01339248" zFract="0.0657"
+                              yFract="1.0033" xFract="0.2072" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.043</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H15"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a29" z3="4.0582245000000015" y3="5.61086918" x3="5.4828618" zFract="0.1761"
+                              yFract="0.9641" xFract="0.377" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.042</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H6N"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a27" z3="0.33369160000000087" y3="7.4027856" x3="5.97442872" zFract="0.01448"
+                              yFract="1.272" xFract="0.4108" elementType="N">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0331</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="N5"/>
+                        </atom>
+                        <atom id="a28" formalCharge="0" z3="3.446840650000001" y3="5.82794772" x3="4.81677408"
+                              zFract="0.14957" yFract="1.0014" xFract="0.3312" elementType="N">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0347</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="N6"/>
+                        </atom>
+                        <atom id="a36" z3="2.1153005500000006" y3="5.10803846" x3="2.92467774" zFract="0.09179"
+                              yFract="0.8777" xFract="0.2011" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0359</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C15"/>
+                        </atom>
+                        <atom id="a41" z3="2.306804500000001" y3="7.4074414399999995" x3="4.40228718" zFract="0.1001"
+                              yFract="1.2728" xFract="0.3027" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.039</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H17B"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a38" z3="3.1963415000000004" y3="4.9549777200000005" x3="3.8176425000000003"
+                              zFract="0.1387" yFract="0.8514" xFract="0.2625" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0282</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C16"/>
+                        </atom>
+                        <atom id="a46" z3="-0.24427699999999933" y3="4.03835922" x3="7.428768720000001" zFract="-0.0106"
+                              yFract="0.6939" xFract="0.5108" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.058</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H20"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a43" z3="1.0600700000000007" y3="5.17263824" x3="6.38600694" zFract="0.046"
+                              yFract="0.8888" xFract="0.4391" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0381</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C19"/>
+                        </atom>
+                        <atom id="a35" z3="1.2190805000000007" y3="4.27056924" x3="1.3176320400000001" zFract="0.0529"
+                              yFract="0.7338" xFract="0.0906" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.05</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H14"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a48" z3="-1.8804719999999995" y3="5.701658060000001" x3="7.62655896" zFract="-0.0816"
+                              yFract="0.9797" xFract="0.5244" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.055</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_calc_flag">
+                                <scalar dataType="xsd:string">calc</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="H21"/>
+                            <property dictRef="iucr:atom_site_refinement_flags">
+                                <scalar dataType="xsd:string">R</scalar>
+                            </property>
+                        </atom>
+                        <atom id="a39" z3="2.541633050000001" y3="6.88307746" x3="5.2094458800000005" zFract="0.11029"
+                              yFract="1.1827" xFract="0.3582" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0323</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C17"/>
+                        </atom>
+                        <atom id="a26" z3="4.044167050000001" y3="3.92138124" x3="3.71002134" zFract="0.17549"
+                              yFract="0.6738" xFract="0.2551" elementType="N">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0287</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="N4"/>
+                        </atom>
+                        <atom id="a42" z3="1.2596397000000008" y3="6.44077266" x3="5.875533600000001" zFract="0.05466"
+                              yFract="1.1067" xFract="0.404" elementType="C">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.0255</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uani</scalar>
+                            </property>
+                            <label dictRef="iucr:atom_site_label" value="C18"/>
+                        </atom>
+                        <atom id="a31" z3="4.4776435" y3="2.33723168" x3="2.62799238" zFract="0.1943" yFract="0.4016"
+                              xFract="0.1807" elementType="H">
+                            <property dictRef="iucr:atom_site_u_iso_or_equiv">
+                                <scalar units="nonSi:angstrom2" dataType="xsd:double">0.04</scalar>
+                            </property>
+                            <property dictRef="iucr:atom_site_adp_type">
+                                <scalar dataType="xsd:string">Uiso</scalar>