id sid tid token lemma pos eurjchem-3 1 1 microsoft microsoft PROPN eurjchem-3 1 2 word word PROPN eurjchem-3 1 3 european_journal_of_chemistry_1_1_2010_1_5_3 european_journal_of_chemistry_1_1_2010_1_5_3 PROPN eurjchem-3 1 4 european european ADJ eurjchem-3 1 5     SPACE eurjchem-3 1 6 journal journal NOUN eurjchem-3 1 7     SPACE eurjchem-3 1 8 of of ADP eurjchem-3 1 9     SPACE eurjchem-3 1 10 chemistry chemistry NOUN eurjchem-3 1 11     SPACE eurjchem-3 1 12 1 1 NUM eurjchem-3 1 13     SPACE eurjchem-3 1 14 ( ( PUNCT eurjchem-3 1 15 1 1 NUM eurjchem-3 1 16 ) ) PUNCT eurjchem-3 1 17     SPACE eurjchem-3 1 18 ( ( PUNCT eurjchem-3 1 19 2010 2010 NUM eurjchem-3 1 20 ) ) PUNCT eurjchem-3 1 21     SPACE eurjchem-3 1 22 1‐5 1‐5 NUM eurjchem-3 1 23         SPACE eurjchem-3 1 24 european european ADJ eurjchem-3 1 25     SPACE eurjchem-3 1 26 journal journal NOUN eurjchem-3 1 27     SPACE eurjchem-3 1 28 of of ADP eurjchem-3 1 29     SPACE eurjchem-3 1 30 chemistry chemistry NOUN eurjchem-3 1 31     SPACE eurjchem-3 1 32 issn issn VERB eurjchem-3 1 33     SPACE eurjchem-3 1 34 2153‐2249 2153‐2249 NUM eurjchem-3 1 35     SPACE eurjchem-3 1 36 ( ( PUNCT eurjchem-3 1 37 print print NOUN eurjchem-3 1 38 ) ) PUNCT eurjchem-3 1 39     SPACE eurjchem-3 1 40 / / SYM eurjchem-3 1 41     SPACE eurjchem-3 1 42 issn issn VERB eurjchem-3 1 43     SPACE eurjchem-3 1 44 2153‐2257 2153‐2257 NUM eurjchem-3 1 45     SPACE eurjchem-3 1 46 ( ( PUNCT eurjchem-3 1 47 online online ADJ eurjchem-3 1 48 ) ) PUNCT eurjchem-3 1 49     SPACE eurjchem-3 1 50   NOUN eurjchem-3 1 51     SPACE eurjchem-3 1 52 2010 2010 NUM eurjchem-3 1 53     SPACE eurjchem-3 1 54 eurjchem eurjchem NOUN eurjchem-3 1 55     SPACE eurjchem-3 1 56 doi:10.5155 doi:10.5155 NOUN eurjchem-3 1 57 / / SYM eurjchem-3 1 58 eurjchem.1.1.1‐5.3 eurjchem.1.1.1‐5.3 NOUN eurjchem-3 1 59                 SPACE eurjchem-3 1 60 european european ADJ eurjchem-3 1 61     SPACE eurjchem-3 1 62 journal journal NOUN eurjchem-3 1 63     SPACE eurjchem-3 1 64 of of ADP eurjchem-3 1 65     SPACE eurjchem-3 1 66 chemistry chemistry NOUN eurjchem-3 1 67     SPACE eurjchem-3 1 68 journal journal NOUN eurjchem-3 1 69     SPACE eurjchem-3 1 70 homepage homepage NOUN eurjchem-3 1 71 : : PUNCT eurjchem-3 1 72     SPACE eurjchem-3 1 73 www.eurjchem.com www.eurjchem.com NOUN eurjchem-3 1 74                     SPACE eurjchem-3 1 75 theoretical theoretical ADJ eurjchem-3 1 76     SPACE eurjchem-3 1 77 and and CCONJ eurjchem-3 1 78     SPACE eurjchem-3 1 79 experimental experimental ADJ eurjchem-3 1 80     SPACE eurjchem-3 1 81 studies study NOUN eurjchem-3 1 82     SPACE eurjchem-3 1 83 on on ADP eurjchem-3 1 84       SPACE eurjchem-3 1 85 n‐(6‐methylpyridin‐2‐yl‐carbamothioyl)biphenyl‐4‐carboxamide n‐(6‐methylpyridin‐2‐yl‐carbamothioyl)biphenyl‐4‐carboxamide NOUN eurjchem-3 1 86     SPACE eurjchem-3 1 87 tuncay tuncay NOUN eurjchem-3 1 88     SPACE eurjchem-3 1 89 yeşilkaynaka yeşilkaynaka PROPN eurjchem-3 1 90 , , PUNCT eurjchem-3 1 91     SPACE eurjchem-3 1 92 gün gün PROPN eurjchem-3 1 93     SPACE eurjchem-3 1 94 binzeta binzeta NOUN eurjchem-3 1 95 , , PUNCT eurjchem-3 1 96     SPACE eurjchem-3 1 97 fatih fatih PROPN eurjchem-3 1 98     SPACE eurjchem-3 1 99 mehmet mehmet PROPN eurjchem-3 1 100     SPACE eurjchem-3 1 101 emena emena PROPN eurjchem-3 1 102 , , PUNCT eurjchem-3 1 103     SPACE eurjchem-3 1 104 ulrich ulrich NOUN eurjchem-3 1 105     SPACE eurjchem-3 1 106 flörkeb flörkeb NOUN eurjchem-3 1 107 , , PUNCT eurjchem-3 1 108       SPACE eurjchem-3 1 109 nevzat nevzat ADJ eurjchem-3 1 110     SPACE eurjchem-3 1 111 külcüa külcüa PROPN eurjchem-3 1 112     SPACE eurjchem-3 1 113 and and CCONJ eurjchem-3 1 114     SPACE eurjchem-3 1 115 hakan hakan PROPN eurjchem-3 1 116     SPACE eurjchem-3 1 117 arslana arslana PROPN eurjchem-3 1 118 , , PUNCT eurjchem-3 1 119 c c X eurjchem-3 1 120 , , PUNCT eurjchem-3 1 121 * * NOUN eurjchem-3 1 122     SPACE eurjchem-3 1 123 a a DET eurjchem-3 1 124     SPACE eurjchem-3 1 125 department department NOUN eurjchem-3 1 126     SPACE eurjchem-3 1 127 of of ADP eurjchem-3 1 128     SPACE eurjchem-3 1 129 chemistry chemistry NOUN eurjchem-3 1 130 , , PUNCT eurjchem-3 1 131     SPACE eurjchem-3 1 132 faculty faculty NOUN eurjchem-3 1 133     SPACE eurjchem-3 1 134 of of ADP eurjchem-3 1 135     SPACE eurjchem-3 1 136 arts art NOUN eurjchem-3 1 137     SPACE eurjchem-3 1 138 and and CCONJ eurjchem-3 1 139     SPACE eurjchem-3 1 140 science science NOUN eurjchem-3 1 141 , , PUNCT eurjchem-3 1 142     SPACE eurjchem-3 1 143 mersin mersin PROPN eurjchem-3 1 144     SPACE eurjchem-3 1 145 university university PROPN eurjchem-3 1 146 , , PUNCT eurjchem-3 1 147     SPACE eurjchem-3 1 148 mersin mersin PROPN eurjchem-3 1 149 , , PUNCT eurjchem-3 1 150     SPACE eurjchem-3 1 151 tr­33343 tr­33343 PROPN eurjchem-3 1 152 , , PUNCT eurjchem-3 1 153     SPACE eurjchem-3 1 154 turkey turkey NOUN eurjchem-3 1 155     SPACE eurjchem-3 1 156 b b NOUN eurjchem-3 1 157     SPACE eurjchem-3 1 158 department department NOUN eurjchem-3 1 159     SPACE eurjchem-3 1 160 of of ADP eurjchem-3 1 161     SPACE eurjchem-3 1 162 chemistry chemistry NOUN eurjchem-3 1 163 , , PUNCT eurjchem-3 1 164     SPACE eurjchem-3 1 165 university university NOUN eurjchem-3 1 166     SPACE eurjchem-3 1 167 of of ADP eurjchem-3 1 168     SPACE eurjchem-3 1 169 paderborn paderborn ADJ eurjchem-3 1 170 , , PUNCT eurjchem-3 1 171     SPACE eurjchem-3 1 172 paderborn paderborn ADJ eurjchem-3 1 173 , , PUNCT eurjchem-3 1 174     SPACE eurjchem-3 1 175 d­33098 d­33098 NOUN eurjchem-3 1 176 , , PUNCT eurjchem-3 1 177     SPACE eurjchem-3 1 178 germany germany PROPN eurjchem-3 1 179     SPACE eurjchem-3 1 180 c c PROPN eurjchem-3 1 181     SPACE eurjchem-3 1 182 department department NOUN eurjchem-3 1 183     SPACE eurjchem-3 1 184 of of ADP eurjchem-3 1 185     SPACE eurjchem-3 1 186 natural natural ADJ eurjchem-3 1 187     SPACE eurjchem-3 1 188 sciences science NOUN eurjchem-3 1 189 , , PUNCT eurjchem-3 1 190     SPACE eurjchem-3 1 191 fayetteville fayetteville PROPN eurjchem-3 1 192     SPACE eurjchem-3 1 193 state state NOUN eurjchem-3 1 194     SPACE eurjchem-3 1 195 university university NOUN eurjchem-3 1 196 , , PUNCT eurjchem-3 1 197     SPACE eurjchem-3 1 198 fayetteville fayetteville PROPN eurjchem-3 1 199 , , PUNCT eurjchem-3 1 200     SPACE eurjchem-3 1 201 nc­28301 nc­28301 PROPN eurjchem-3 1 202 , , PUNCT eurjchem-3 1 203     SPACE eurjchem-3 1 204 usa usa PROPN eurjchem-3 1 205     SPACE eurjchem-3 1 206 * * PUNCT eurjchem-3 1 207 corresponding corresponding ADJ eurjchem-3 1 208     SPACE eurjchem-3 1 209 author author NOUN eurjchem-3 1 210     SPACE eurjchem-3 1 211 at at ADP eurjchem-3 1 212 : : PUNCT eurjchem-3 1 213     SPACE eurjchem-3 1 214 department department NOUN eurjchem-3 1 215     SPACE eurjchem-3 1 216 of of ADP eurjchem-3 1 217     SPACE eurjchem-3 1 218 natural natural ADJ eurjchem-3 1 219     SPACE eurjchem-3 1 220 sciences science NOUN eurjchem-3 1 221 , , PUNCT eurjchem-3 1 222     SPACE eurjchem-3 1 223 fayetteville fayetteville PROPN eurjchem-3 1 224     SPACE eurjchem-3 1 225 state state NOUN eurjchem-3 1 226     SPACE eurjchem-3 1 227 university university NOUN eurjchem-3 1 228 , , PUNCT eurjchem-3 1 229     SPACE eurjchem-3 1 230 fayetteville fayetteville PROPN eurjchem-3 1 231 , , PUNCT eurjchem-3 1 232     SPACE eurjchem-3 1 233 nc­28301 nc­28301 PROPN eurjchem-3 1 234 , , PUNCT eurjchem-3 1 235     SPACE eurjchem-3 1 236 usa usa PROPN eurjchem-3 1 237 . . PROPN eurjchem-3 1 238     SPACE eurjchem-3 1 239 tel tel PROPN eurjchem-3 1 240 . . PUNCT eurjchem-3 1 241 : : PUNCT eurjchem-3 1 242     SPACE eurjchem-3 2 1 +90.532.7073122 +90.532.7073122 NUM eurjchem-3 2 2 ; ; PUNCT eurjchem-3 2 3     SPACE eurjchem-3 2 4 fax fax NOUN eurjchem-3 2 5 : : PUNCT eurjchem-3 2 6     SPACE eurjchem-3 2 7 +90.324.3413022 +90.324.3413022 PROPN eurjchem-3 2 8 . . PUNCT eurjchem-3 2 9     SPACE eurjchem-3 2 10 e­mail e­mail NOUN eurjchem-3 2 11     SPACE eurjchem-3 2 12 address address NOUN eurjchem-3 2 13 : : PUNCT eurjchem-3 2 14     SPACE eurjchem-3 2 15 hakan.arslan.acad@gmail.com hakan.arslan.acad@gmail.com X eurjchem-3 2 16     SPACE eurjchem-3 2 17 ( ( PUNCT eurjchem-3 2 18 h. h. PROPN eurjchem-3 2 19     SPACE eurjchem-3 2 20 arslan arslan PROPN eurjchem-3 2 21 ) ) PUNCT eurjchem-3 2 22 . . PUNCT eurjchem-3 2 23                                 SPACE eurjchem-3 3 1 article article NOUN eurjchem-3 3 2     SPACE eurjchem-3 3 3 information information NOUN eurjchem-3 3 4         SPACE eurjchem-3 3 5 abstract abstract ADJ eurjchem-3 3 6 received receive VERB eurjchem-3 3 7 : : PUNCT eurjchem-3 3 8     SPACE eurjchem-3 3 9 10 10 NUM eurjchem-3 3 10     SPACE eurjchem-3 3 11 november november PROPN eurjchem-3 3 12     SPACE eurjchem-3 3 13 2009 2009 NUM eurjchem-3 3 14     SPACE eurjchem-3 3 15 received receive VERB eurjchem-3 3 16     SPACE eurjchem-3 3 17 in in ADP eurjchem-3 3 18     SPACE eurjchem-3 3 19 revised revise VERB eurjchem-3 3 20     SPACE eurjchem-3 3 21 form form NOUN eurjchem-3 3 22 : : PUNCT eurjchem-3 3 23     SPACE eurjchem-3 3 24 14 14 NUM eurjchem-3 3 25     SPACE eurjchem-3 3 26 december december PROPN eurjchem-3 3 27     SPACE eurjchem-3 3 28 2009 2009 NUM eurjchem-3 3 29     SPACE eurjchem-3 3 30 accepted accept VERB eurjchem-3 3 31 : : PUNCT eurjchem-3 3 32     SPACE eurjchem-3 3 33 15 15 NUM eurjchem-3 3 34     SPACE eurjchem-3 3 35 december december PROPN eurjchem-3 3 36     SPACE eurjchem-3 3 37 2009 2009 NUM eurjchem-3 3 38     SPACE eurjchem-3 3 39 online online NOUN eurjchem-3 3 40 : : PUNCT eurjchem-3 3 41     SPACE eurjchem-3 3 42 31 31 NUM eurjchem-3 3 43     SPACE eurjchem-3 3 44 march march PROPN eurjchem-3 3 45     SPACE eurjchem-3 3 46 2010 2010 NUM eurjchem-3 3 47     SPACE eurjchem-3 3 48 keywords keyword VERB eurjchem-3 3 49         SPACE eurjchem-3 3 50 a a DET eurjchem-3 3 51     SPACE eurjchem-3 3 52 novel novel NOUN eurjchem-3 3 53     SPACE eurjchem-3 3 54 thiourea thiourea NOUN eurjchem-3 3 55     SPACE eurjchem-3 3 56 derivative derivative NOUN eurjchem-3 3 57 , , PUNCT eurjchem-3 3 58     SPACE eurjchem-3 3 59 n‐(6‐methylpyridin‐2‐yl‐carbamothioyl)biphenyl‐4‐carbox n‐(6‐methylpyridin‐2‐yl‐carbamothioyl)biphenyl‐4‐carbox PROPN eurjchem-3 3 60     SPACE eurjchem-3 3 61 amide amide NOUN eurjchem-3 3 62 , , PUNCT eurjchem-3 3 63     SPACE eurjchem-3 3 64 is be AUX eurjchem-3 3 65     SPACE eurjchem-3 3 66 synthesized synthesize VERB eurjchem-3 3 67     SPACE eurjchem-3 3 68 and and CCONJ eurjchem-3 3 69     SPACE eurjchem-3 3 70 characterized characterize VERB eurjchem-3 3 71     SPACE eurjchem-3 3 72 by by ADP eurjchem-3 3 73     SPACE eurjchem-3 3 74 elemental elemental ADJ eurjchem-3 3 75     SPACE eurjchem-3 3 76 analysis analysis NOUN eurjchem-3 3 77 , , PUNCT eurjchem-3 3 78     SPACE eurjchem-3 3 79 ft‐ir ft‐ir NOUN eurjchem-3 3 80 , , PUNCT eurjchem-3 3 81     SPACE eurjchem-3 3 82 nmr nmr NOUN eurjchem-3 3 83     SPACE eurjchem-3 3 84 and and CCONJ eurjchem-3 3 85     SPACE eurjchem-3 3 86 single single ADJ eurjchem-3 3 87     SPACE eurjchem-3 3 88 crystal crystal NOUN eurjchem-3 3 89     SPACE eurjchem-3 3 90 x‐ray x‐ray PROPN eurjchem-3 3 91     SPACE eurjchem-3 3 92 diffraction diffraction NOUN eurjchem-3 3 93     SPACE eurjchem-3 3 94 study study NOUN eurjchem-3 3 95 . . PUNCT eurjchem-3 3 96     SPACE eurjchem-3 4 1 there there PRON eurjchem-3 4 2     SPACE eurjchem-3 4 3 are be AUX eurjchem-3 4 4     SPACE eurjchem-3 4 5 two two NUM eurjchem-3 4 6     SPACE eurjchem-3 4 7 independent independent ADJ eurjchem-3 4 8     SPACE eurjchem-3 4 9 molecules molecule NOUN eurjchem-3 4 10     SPACE eurjchem-3 4 11 a a PRON eurjchem-3 4 12     SPACE eurjchem-3 4 13 and and CCONJ eurjchem-3 4 14     SPACE eurjchem-3 4 15 b b NOUN eurjchem-3 4 16     SPACE eurjchem-3 4 17 in in ADP eurjchem-3 4 18     SPACE eurjchem-3 4 19 the the DET eurjchem-3 4 20     SPACE eurjchem-3 4 21 asymmetric asymmetric ADJ eurjchem-3 4 22     SPACE eurjchem-3 4 23 unit unit NOUN eurjchem-3 4 24 . . PUNCT eurjchem-3 4 25     SPACE eurjchem-3 5 1 the the DET eurjchem-3 5 2     SPACE eurjchem-3 5 3 short short ADJ eurjchem-3 5 4     SPACE eurjchem-3 5 5 bond bond NOUN eurjchem-3 5 6     SPACE eurjchem-3 5 7 lengths length NOUN eurjchem-3 5 8     SPACE eurjchem-3 5 9 of of ADP eurjchem-3 5 10     SPACE eurjchem-3 5 11 the the DET eurjchem-3 5 12     SPACE eurjchem-3 5 13 c‐n c‐n NOUN eurjchem-3 5 14     SPACE eurjchem-3 5 15 bonds bond NOUN eurjchem-3 5 16     SPACE eurjchem-3 5 17 in in ADP eurjchem-3 5 18     SPACE eurjchem-3 5 19 the the DET eurjchem-3 5 20     SPACE eurjchem-3 5 21 central central ADJ eurjchem-3 5 22     SPACE eurjchem-3 5 23 thiourea thiourea NOUN eurjchem-3 5 24     SPACE eurjchem-3 5 25 fragment fragment NOUN eurjchem-3 5 26     SPACE eurjchem-3 5 27 indicate indicate VERB eurjchem-3 5 28     SPACE eurjchem-3 5 29 partial partial ADJ eurjchem-3 5 30     SPACE eurjchem-3 5 31 double double ADJ eurjchem-3 5 32     SPACE eurjchem-3 5 33 bond bond NOUN eurjchem-3 5 34     SPACE eurjchem-3 5 35 character character NOUN eurjchem-3 5 36     SPACE eurjchem-3 5 37 in in ADP eurjchem-3 5 38     SPACE eurjchem-3 5 39 this this DET eurjchem-3 5 40     SPACE eurjchem-3 5 41 fragment fragment NOUN eurjchem-3 5 42     SPACE eurjchem-3 5 43 of of ADP eurjchem-3 5 44     SPACE eurjchem-3 5 45 the the DET eurjchem-3 5 46     SPACE eurjchem-3 5 47 title title NOUN eurjchem-3 5 48     SPACE eurjchem-3 5 49 compound compound NOUN eurjchem-3 5 50 . . PUNCT eurjchem-3 5 51     SPACE eurjchem-3 6 1 these these DET eurjchem-3 6 2     SPACE eurjchem-3 6 3 results result NOUN eurjchem-3 6 4     SPACE eurjchem-3 6 5 can can AUX eurjchem-3 6 6     SPACE eurjchem-3 6 7 be be AUX eurjchem-3 6 8     SPACE eurjchem-3 6 9 explained explain VERB eurjchem-3 6 10     SPACE eurjchem-3 6 11 by by ADP eurjchem-3 6 12     SPACE eurjchem-3 6 13 the the DET eurjchem-3 6 14     SPACE eurjchem-3 6 15 existence existence NOUN eurjchem-3 6 16     SPACE eurjchem-3 6 17 of of ADP eurjchem-3 6 18     SPACE eurjchem-3 6 19 resonance resonance NOUN eurjchem-3 6 20     SPACE eurjchem-3 6 21 in in ADP eurjchem-3 6 22     SPACE eurjchem-3 6 23 this this DET eurjchem-3 6 24     SPACE eurjchem-3 6 25 part part NOUN eurjchem-3 6 26     SPACE eurjchem-3 6 27 of of ADP eurjchem-3 6 28     SPACE eurjchem-3 6 29 the the DET eurjchem-3 6 30     SPACE eurjchem-3 6 31 molecule molecule NOUN eurjchem-3 6 32 . . PUNCT eurjchem-3 6 33     SPACE eurjchem-3 7 1 each each DET eurjchem-3 7 2     SPACE eurjchem-3 7 3 a a DET eurjchem-3 7 4     SPACE eurjchem-3 7 5 and and CCONJ eurjchem-3 7 6     SPACE eurjchem-3 7 7 b b NOUN eurjchem-3 7 8     SPACE eurjchem-3 7 9 molecule molecule NOUN eurjchem-3 7 10     SPACE eurjchem-3 7 11 is be AUX eurjchem-3 7 12     SPACE eurjchem-3 7 13 stabilized stabilize VERB eurjchem-3 7 14     SPACE eurjchem-3 7 15 with with ADP eurjchem-3 7 16     SPACE eurjchem-3 7 17 an an DET eurjchem-3 7 18     SPACE eurjchem-3 7 19 intramolecular intramolecular ADJ eurjchem-3 7 20     SPACE eurjchem-3 7 21 n‐h•••o n‐h•••o NOUN eurjchem-3 7 22     SPACE eurjchem-3 7 23 hydrogen hydrogen NOUN eurjchem-3 7 24     SPACE eurjchem-3 7 25 bond bond NOUN eurjchem-3 7 26     SPACE eurjchem-3 7 27 which which PRON eurjchem-3 7 28     SPACE eurjchem-3 7 29 results result VERB eurjchem-3 7 30     SPACE eurjchem-3 7 31 in in ADP eurjchem-3 7 32     SPACE eurjchem-3 7 33 the the DET eurjchem-3 7 34     SPACE eurjchem-3 7 35 formation formation NOUN eurjchem-3 7 36     SPACE eurjchem-3 7 37 of of ADP eurjchem-3 7 38     SPACE eurjchem-3 7 39 a a DET eurjchem-3 7 40     SPACE eurjchem-3 7 41 pseudo pseudo NOUN eurjchem-3 7 42     SPACE eurjchem-3 7 43 six six NUM eurjchem-3 7 44     SPACE eurjchem-3 7 45 membered membere VERB eurjchem-3 7 46     SPACE eurjchem-3 7 47 ring ring NOUN eurjchem-3 7 48 . . PUNCT eurjchem-3 7 49     SPACE eurjchem-3 7 50 in in ADP eurjchem-3 7 51     SPACE eurjchem-3 7 52 addition addition NOUN eurjchem-3 7 53 , , PUNCT eurjchem-3 7 54     SPACE eurjchem-3 7 55 the the DET eurjchem-3 7 56     SPACE eurjchem-3 7 57 independent independent ADJ eurjchem-3 7 58     SPACE eurjchem-3 7 59 molecules molecule NOUN eurjchem-3 7 60     SPACE eurjchem-3 7 61 are be AUX eurjchem-3 7 62     SPACE eurjchem-3 7 63 linked link VERB eurjchem-3 7 64     SPACE eurjchem-3 7 65 into into ADP eurjchem-3 7 66     SPACE eurjchem-3 7 67 a a DET eurjchem-3 7 68     SPACE eurjchem-3 7 69 chain chain NOUN eurjchem-3 7 70     SPACE eurjchem-3 7 71 along along ADP eurjchem-3 7 72     SPACE eurjchem-3 7 73 the the DET eurjchem-3 7 74     SPACE eurjchem-3 7 75 c c NOUN eurjchem-3 7 76     SPACE eurjchem-3 7 77 axis axis NOUN eurjchem-3 7 78     SPACE eurjchem-3 7 79 by by ADP eurjchem-3 7 80     SPACE eurjchem-3 7 81 weak weak ADJ eurjchem-3 7 82     SPACE eurjchem-3 7 83 n‐h•••s n‐h••• NOUN eurjchem-3 7 84     SPACE eurjchem-3 7 85 intermolecular intermolecular ADJ eurjchem-3 7 86     SPACE eurjchem-3 7 87 hydrogen hydrogen NOUN eurjchem-3 7 88     SPACE eurjchem-3 7 89 bonds bond NOUN eurjchem-3 7 90 . . PUNCT eurjchem-3 7 91     SPACE eurjchem-3 8 1 the the DET eurjchem-3 8 2     SPACE eurjchem-3 8 3 conformational conformational ADJ eurjchem-3 8 4     SPACE eurjchem-3 8 5 behavior behavior NOUN eurjchem-3 8 6     SPACE eurjchem-3 8 7 and and CCONJ eurjchem-3 8 8     SPACE eurjchem-3 8 9 structural structural ADJ eurjchem-3 8 10     SPACE eurjchem-3 8 11 stability stability NOUN eurjchem-3 8 12     SPACE eurjchem-3 8 13 of of ADP eurjchem-3 8 14     SPACE eurjchem-3 8 15 the the DET eurjchem-3 8 16     SPACE eurjchem-3 8 17 optimized optimize VERB eurjchem-3 8 18     SPACE eurjchem-3 8 19 geometry geometry NOUN eurjchem-3 8 20     SPACE eurjchem-3 8 21 of of ADP eurjchem-3 8 22     SPACE eurjchem-3 8 23 the the DET eurjchem-3 8 24     SPACE eurjchem-3 8 25 title title NOUN eurjchem-3 8 26     SPACE eurjchem-3 8 27 compound compound NOUN eurjchem-3 8 28     SPACE eurjchem-3 8 29 were be AUX eurjchem-3 8 30     SPACE eurjchem-3 8 31 also also ADV eurjchem-3 8 32     SPACE eurjchem-3 8 33 investigated investigate VERB eurjchem-3 8 34     SPACE eurjchem-3 8 35 by by ADP eurjchem-3 8 36     SPACE eurjchem-3 8 37 utilizing utilize VERB eurjchem-3 8 38     SPACE eurjchem-3 8 39 ab‐ ab‐ NOUN eurjchem-3 8 40     SPACE eurjchem-3 8 41 initio initio NOUN eurjchem-3 8 42     SPACE eurjchem-3 8 43 calculations calculation NOUN eurjchem-3 8 44     SPACE eurjchem-3 8 45 with with ADP eurjchem-3 8 46     SPACE eurjchem-3 8 47 6‐31 6‐31 NUM eurjchem-3 8 48 g g NOUN eurjchem-3 8 49 * * NOUN eurjchem-3 8 50     SPACE eurjchem-3 8 51 basis basis NOUN eurjchem-3 8 52     SPACE eurjchem-3 8 53 set set NOUN eurjchem-3 8 54     SPACE eurjchem-3 8 55 at at ADP eurjchem-3 8 56     SPACE eurjchem-3 8 57 hf hf NOUN eurjchem-3 8 58 , , PUNCT eurjchem-3 8 59     SPACE eurjchem-3 8 60 blyp blyp ADJ eurjchem-3 8 61 , , PUNCT eurjchem-3 8 62     SPACE eurjchem-3 8 63 and and CCONJ eurjchem-3 8 64     SPACE eurjchem-3 8 65 b3lyp b3lyp NOUN eurjchem-3 8 66     SPACE eurjchem-3 8 67 levels level NOUN eurjchem-3 8 68 . . PUNCT eurjchem-3 8 69     SPACE eurjchem-3 9 1 the the DET eurjchem-3 9 2     SPACE eurjchem-3 9 3 calculated calculate VERB eurjchem-3 9 4     SPACE eurjchem-3 9 5 parameters parameter NOUN eurjchem-3 9 6     SPACE eurjchem-3 9 7 are be AUX eurjchem-3 9 8     SPACE eurjchem-3 9 9 in in ADP eurjchem-3 9 10     SPACE eurjchem-3 9 11 good good ADJ eurjchem-3 9 12     SPACE eurjchem-3 9 13 agreement agreement NOUN eurjchem-3 9 14     SPACE eurjchem-3 9 15 with with ADP eurjchem-3 9 16     SPACE eurjchem-3 9 17 the the DET eurjchem-3 9 18     SPACE eurjchem-3 9 19 corresponding corresponding ADJ eurjchem-3 9 20     SPACE eurjchem-3 9 21 x‐ray x‐ray ADJ eurjchem-3 9 22     SPACE eurjchem-3 9 23 diffraction diffraction NOUN eurjchem-3 9 24     SPACE eurjchem-3 9 25 values value NOUN eurjchem-3 9 26 . . PUNCT eurjchem-3 9 27     SPACE eurjchem-3 9 28 thiourea thiourea NOUN eurjchem-3 9 29     SPACE eurjchem-3 9 30 single single ADJ eurjchem-3 9 31     SPACE eurjchem-3 9 32 crystal crystal NOUN eurjchem-3 9 33     SPACE eurjchem-3 9 34 x‐ray x‐ray PROPN eurjchem-3 9 35     SPACE eurjchem-3 9 36 diffraction diffraction NOUN eurjchem-3 9 37     SPACE eurjchem-3 9 38 ab‐initio ab‐initio NOUN eurjchem-3 9 39     SPACE eurjchem-3 9 40 calculations calculation NOUN eurjchem-3 9 41     SPACE eurjchem-3 9 42 dft dft NOUN eurjchem-3 9 43         SPACE eurjchem-3 9 44 1 1 NUM eurjchem-3 9 45 . . PUNCT eurjchem-3 9 46     SPACE eurjchem-3 9 47 introduction introduction NOUN eurjchem-3 9 48         SPACE eurjchem-3 9 49 very very ADV eurjchem-3 9 50     SPACE eurjchem-3 9 51 flexible flexible ADJ eurjchem-3 9 52     SPACE eurjchem-3 9 53 thiourea thiourea NOUN eurjchem-3 9 54     SPACE eurjchem-3 9 55 derivatives derivative NOUN eurjchem-3 9 56     SPACE eurjchem-3 9 57 are be AUX eurjchem-3 9 58     SPACE eurjchem-3 9 59 able able ADJ eurjchem-3 9 60     SPACE eurjchem-3 9 61 to to PART eurjchem-3 9 62     SPACE eurjchem-3 9 63 coordinate coordinate VERB eurjchem-3 9 64     SPACE eurjchem-3 9 65 to to PART eurjchem-3 9 66     SPACE eurjchem-3 9 67 transition transition NOUN eurjchem-3 9 68     SPACE eurjchem-3 9 69 metal metal NOUN eurjchem-3 9 70     SPACE eurjchem-3 9 71 atoms atom NOUN eurjchem-3 9 72     SPACE eurjchem-3 9 73 as as ADP eurjchem-3 9 74     SPACE eurjchem-3 9 75 neutral neutral ADJ eurjchem-3 9 76     SPACE eurjchem-3 9 77 ligands ligand NOUN eurjchem-3 9 78 , , PUNCT eurjchem-3 9 79     SPACE eurjchem-3 9 80 monoanions monoanion NOUN eurjchem-3 9 81     SPACE eurjchem-3 9 82 or or CCONJ eurjchem-3 9 83     SPACE eurjchem-3 9 84 dianions dianion NOUN eurjchem-3 9 85     SPACE eurjchem-3 9 86 [ [ X eurjchem-3 9 87 1‐10 1‐10 NUM eurjchem-3 9 88 ] ] X eurjchem-3 9 89 . . PUNCT eurjchem-3 9 90     SPACE eurjchem-3 10 1 the the DET eurjchem-3 10 2     SPACE eurjchem-3 10 3 oxygen oxygen NOUN eurjchem-3 10 4 , , PUNCT eurjchem-3 10 5     SPACE eurjchem-3 10 6 nitrogen nitrogen NOUN eurjchem-3 10 7     SPACE eurjchem-3 10 8 and and CCONJ eurjchem-3 10 9     SPACE eurjchem-3 10 10 sulfur sulfur NOUN eurjchem-3 10 11     SPACE eurjchem-3 10 12 donor donor NOUN eurjchem-3 10 13     SPACE eurjchem-3 10 14 atoms atom NOUN eurjchem-3 10 15     SPACE eurjchem-3 10 16 in in ADP eurjchem-3 10 17     SPACE eurjchem-3 10 18 thiourea thiourea NOUN eurjchem-3 10 19     SPACE eurjchem-3 10 20 derivatives derivative NOUN eurjchem-3 10 21     SPACE eurjchem-3 10 22 provide provide VERB eurjchem-3 10 23     SPACE eurjchem-3 10 24 a a DET eurjchem-3 10 25     SPACE eurjchem-3 10 26 multitude multitude NOUN eurjchem-3 10 27     SPACE eurjchem-3 10 28 of of ADP eurjchem-3 10 29     SPACE eurjchem-3 10 30 bonding bonding NOUN eurjchem-3 10 31     SPACE eurjchem-3 10 32 possibilities possibility NOUN eurjchem-3 10 33 . . PUNCT eurjchem-3 10 34     SPACE eurjchem-3 11 1 the the DET eurjchem-3 11 2     SPACE eurjchem-3 11 3 coordination coordination NOUN eurjchem-3 11 4     SPACE eurjchem-3 11 5 chemistry chemistry NOUN eurjchem-3 11 6     SPACE eurjchem-3 11 7 of of ADP eurjchem-3 11 8     SPACE eurjchem-3 11 9 substituted substitute VERB eurjchem-3 11 10     SPACE eurjchem-3 11 11 thiourea thiourea NOUN eurjchem-3 11 12     SPACE eurjchem-3 11 13 derivatives derivative NOUN eurjchem-3 11 14     SPACE eurjchem-3 11 15 has have AUX eurjchem-3 11 16     SPACE eurjchem-3 11 17 led lead VERB eurjchem-3 11 18     SPACE eurjchem-3 11 19 to to ADP eurjchem-3 11 20     SPACE eurjchem-3 11 21 some some DET eurjchem-3 11 22     SPACE eurjchem-3 11 23 practical practical ADJ eurjchem-3 11 24     SPACE eurjchem-3 11 25 applications application NOUN eurjchem-3 11 26     SPACE eurjchem-3 11 27 such such ADJ eurjchem-3 11 28     SPACE eurjchem-3 11 29 as as ADP eurjchem-3 11 30     SPACE eurjchem-3 11 31 liquid‐liquid liquid‐liquid ADJ eurjchem-3 11 32     SPACE eurjchem-3 11 33 extraction extraction NOUN eurjchem-3 11 34 , , PUNCT eurjchem-3 11 35     SPACE eurjchem-3 11 36 pre‐concentration pre‐concentration NOUN eurjchem-3 11 37     SPACE eurjchem-3 11 38 and and CCONJ eurjchem-3 11 39     SPACE eurjchem-3 11 40 highly highly ADV eurjchem-3 11 41     SPACE eurjchem-3 11 42 efficient efficient ADJ eurjchem-3 11 43     SPACE eurjchem-3 11 44 chromatographic chromatographic ADJ eurjchem-3 11 45     SPACE eurjchem-3 11 46 separations separation NOUN eurjchem-3 11 47     SPACE eurjchem-3 11 48 [ [ X eurjchem-3 11 49 9‐10 9‐10 NUM eurjchem-3 11 50 ] ] PUNCT eurjchem-3 11 51 . . PUNCT eurjchem-3 11 52     SPACE eurjchem-3 12 1 our our PRON eurjchem-3 12 2     SPACE eurjchem-3 12 3 team team NOUN eurjchem-3 12 4     SPACE eurjchem-3 12 5 has have AUX eurjchem-3 12 6     SPACE eurjchem-3 12 7 been be AUX eurjchem-3 12 8     SPACE eurjchem-3 12 9 focusing focus VERB eurjchem-3 12 10     SPACE eurjchem-3 12 11 on on ADP eurjchem-3 12 12     SPACE eurjchem-3 12 13 the the DET eurjchem-3 12 14     SPACE eurjchem-3 12 15 synthesis synthesis NOUN eurjchem-3 12 16 , , PUNCT eurjchem-3 12 17     SPACE eurjchem-3 12 18 characterization characterization NOUN eurjchem-3 12 19 , , PUNCT eurjchem-3 12 20     SPACE eurjchem-3 12 21 crystal crystal NOUN eurjchem-3 12 22     SPACE eurjchem-3 12 23 structure structure NOUN eurjchem-3 12 24 , , PUNCT eurjchem-3 12 25     SPACE eurjchem-3 12 26 thermal thermal ADJ eurjchem-3 12 27     SPACE eurjchem-3 12 28 behavior behavior NOUN eurjchem-3 12 29     SPACE eurjchem-3 12 30 and and CCONJ eurjchem-3 12 31     SPACE eurjchem-3 12 32 antimicrobial antimicrobial ADJ eurjchem-3 12 33     SPACE eurjchem-3 12 34 activity activity NOUN eurjchem-3 12 35     SPACE eurjchem-3 12 36 of of ADP eurjchem-3 12 37     SPACE eurjchem-3 12 38 new new ADJ eurjchem-3 12 39     SPACE eurjchem-3 12 40 thiourea thiourea NOUN eurjchem-3 12 41     SPACE eurjchem-3 12 42 derivatives derivative NOUN eurjchem-3 12 43     SPACE eurjchem-3 13 1 [ [ X eurjchem-3 13 2 1‐8,11‐24 1‐8,11‐24 NOUN eurjchem-3 13 3 ] ] X eurjchem-3 13 4 . . PUNCT eurjchem-3 13 5     SPACE eurjchem-3 14 1 based base VERB eurjchem-3 14 2     SPACE eurjchem-3 14 3 upon upon SCONJ eurjchem-3 14 4     SPACE eurjchem-3 14 5 the the DET eurjchem-3 14 6     SPACE eurjchem-3 14 7 literature literature NOUN eurjchem-3 14 8     SPACE eurjchem-3 14 9 search search NOUN eurjchem-3 14 10     SPACE eurjchem-3 14 11 and and CCONJ eurjchem-3 14 12     SPACE eurjchem-3 14 13 to to ADP eurjchem-3 14 14     SPACE eurjchem-3 14 15 the the DET eurjchem-3 14 16     SPACE eurjchem-3 14 17 best good ADJ eurjchem-3 14 18     SPACE eurjchem-3 14 19 of of ADP eurjchem-3 14 20     SPACE eurjchem-3 14 21 our our PRON eurjchem-3 14 22     SPACE eurjchem-3 14 23 knowledge knowledge NOUN eurjchem-3 14 24 , , PUNCT eurjchem-3 14 25     SPACE eurjchem-3 14 26 there there PRON eurjchem-3 14 27     SPACE eurjchem-3 14 28 is be AUX eurjchem-3 14 29     SPACE eurjchem-3 14 30 no no DET eurjchem-3 14 31     SPACE eurjchem-3 14 32 report report NOUN eurjchem-3 14 33     SPACE eurjchem-3 14 34 on on ADP eurjchem-3 14 35     SPACE eurjchem-3 14 36 the the DET eurjchem-3 14 37     SPACE eurjchem-3 14 38 synthesis synthesis NOUN eurjchem-3 14 39     SPACE eurjchem-3 14 40 and and CCONJ eurjchem-3 14 41     SPACE eurjchem-3 14 42 characterization characterization NOUN eurjchem-3 14 43     SPACE eurjchem-3 14 44 of of ADP eurjchem-3 14 45     SPACE eurjchem-3 14 46 the the DET eurjchem-3 14 47     SPACE eurjchem-3 14 48 title title NOUN eurjchem-3 14 49     SPACE eurjchem-3 14 50 compound compound NOUN eurjchem-3 14 51 . . PUNCT eurjchem-3 14 52       SPACE eurjchem-3 15 1 in in ADP eurjchem-3 15 2     SPACE eurjchem-3 15 3 this this DET eurjchem-3 15 4     SPACE eurjchem-3 15 5 article article NOUN eurjchem-3 15 6 , , PUNCT eurjchem-3 15 7     SPACE eurjchem-3 15 8 we we PRON eurjchem-3 15 9     SPACE eurjchem-3 15 10 report report VERB eurjchem-3 15 11     SPACE eurjchem-3 15 12 the the DET eurjchem-3 15 13     SPACE eurjchem-3 15 14 preparation preparation NOUN eurjchem-3 15 15     SPACE eurjchem-3 15 16 and and CCONJ eurjchem-3 15 17     SPACE eurjchem-3 15 18 characterization characterization NOUN eurjchem-3 15 19     SPACE eurjchem-3 15 20 of of ADP eurjchem-3 15 21     SPACE eurjchem-3 15 22 a a DET eurjchem-3 15 23     SPACE eurjchem-3 15 24 novel novel NOUN eurjchem-3 15 25     SPACE eurjchem-3 15 26 thiourea thiourea NOUN eurjchem-3 15 27     SPACE eurjchem-3 15 28 compound compound NOUN eurjchem-3 15 29 , , PUNCT eurjchem-3 15 30     SPACE eurjchem-3 15 31 n‐(6‐methyl n‐(6‐methyl NUM eurjchem-3 15 32     SPACE eurjchem-3 15 33 pyridin‐2‐yl‐carbamothioyl)biphenyl‐4‐carbox pyridin‐2‐yl‐carbamothioyl)biphenyl‐4‐carbox NOUN eurjchem-3 15 34     SPACE eurjchem-3 15 35 amide amide NOUN eurjchem-3 15 36     SPACE eurjchem-3 15 37 and and CCONJ eurjchem-3 15 38     SPACE eurjchem-3 15 39 its its PRON eurjchem-3 15 40     SPACE eurjchem-3 15 41 crystal crystal NOUN eurjchem-3 15 42     SPACE eurjchem-3 15 43 structure structure NOUN eurjchem-3 15 44 . . PUNCT eurjchem-3 15 45     SPACE eurjchem-3 15 46 in in ADP eurjchem-3 15 47     SPACE eurjchem-3 15 48 addition addition NOUN eurjchem-3 15 49 , , PUNCT eurjchem-3 15 50     SPACE eurjchem-3 15 51 we we PRON eurjchem-3 15 52     SPACE eurjchem-3 15 53 have have AUX eurjchem-3 15 54     SPACE eurjchem-3 15 55 calculated calculate VERB eurjchem-3 15 56     SPACE eurjchem-3 15 57 the the DET eurjchem-3 15 58     SPACE eurjchem-3 15 59 conformational conformational ADJ eurjchem-3 15 60     SPACE eurjchem-3 15 61 behavior behavior NOUN eurjchem-3 15 62     SPACE eurjchem-3 15 63 and and CCONJ eurjchem-3 15 64     SPACE eurjchem-3 15 65 structural structural ADJ eurjchem-3 15 66     SPACE eurjchem-3 15 67 stability stability NOUN eurjchem-3 15 68     SPACE eurjchem-3 15 69 of of ADP eurjchem-3 15 70     SPACE eurjchem-3 15 71 the the DET eurjchem-3 15 72     SPACE eurjchem-3 15 73 optimized optimize VERB eurjchem-3 15 74     SPACE eurjchem-3 15 75 geometry geometry NOUN eurjchem-3 15 76     SPACE eurjchem-3 15 77 of of ADP eurjchem-3 15 78     SPACE eurjchem-3 15 79 the the DET eurjchem-3 15 80     SPACE eurjchem-3 15 81 title title NOUN eurjchem-3 15 82     SPACE eurjchem-3 15 83 compound compound NOUN eurjchem-3 15 84     SPACE eurjchem-3 15 85 in in ADP eurjchem-3 15 86     SPACE eurjchem-3 15 87 the the DET eurjchem-3 15 88     SPACE eurjchem-3 15 89 ground ground NOUN eurjchem-3 15 90     SPACE eurjchem-3 15 91 state state NOUN eurjchem-3 15 92     SPACE eurjchem-3 15 93 by by ADP eurjchem-3 15 94     SPACE eurjchem-3 15 95 using use VERB eurjchem-3 15 96     SPACE eurjchem-3 15 97 the the DET eurjchem-3 15 98     SPACE eurjchem-3 15 99 hartree hartree ADJ eurjchem-3 15 100 – – PUNCT eurjchem-3 15 101 fock fock ADJ eurjchem-3 15 102     SPACE eurjchem-3 15 103 ( ( PUNCT eurjchem-3 15 104 hf hf NOUN eurjchem-3 15 105 ) ) PUNCT eurjchem-3 15 106     SPACE eurjchem-3 16 1 [ [ X eurjchem-3 16 2 25 25 NUM eurjchem-3 16 3 ] ] PUNCT eurjchem-3 16 4 , , PUNCT eurjchem-3 16 5     SPACE eurjchem-3 16 6 density density NOUN eurjchem-3 16 7     SPACE eurjchem-3 16 8 functional functional NOUN eurjchem-3 16 9     SPACE eurjchem-3 16 10 using use VERB eurjchem-3 16 11     SPACE eurjchem-3 16 12 becke becke NOUN eurjchem-3 16 13 ’s ’s PART eurjchem-3 16 14     SPACE eurjchem-3 16 15 three‐parameter three‐parameter NOUN eurjchem-3 16 16     SPACE eurjchem-3 16 17 hybrid hybrid NOUN eurjchem-3 16 18     SPACE eurjchem-3 16 19 functional functional NOUN eurjchem-3 16 20     SPACE eurjchem-3 17 1 [ [ X eurjchem-3 17 2 26 26 NUM eurjchem-3 17 3 ] ] SYM eurjchem-3 17 4     SPACE eurjchem-3 17 5 with with ADP eurjchem-3 17 6     SPACE eurjchem-3 17 7 the the DET eurjchem-3 17 8     SPACE eurjchem-3 17 9 lee lee PROPN eurjchem-3 17 10 , , PUNCT eurjchem-3 17 11     SPACE eurjchem-3 17 12 yang yang PROPN eurjchem-3 17 13 , , PUNCT eurjchem-3 17 14     SPACE eurjchem-3 17 15 and and CCONJ eurjchem-3 17 16     SPACE eurjchem-3 17 17 parr parr NOUN eurjchem-3 17 18     SPACE eurjchem-3 17 19 correlation correlation NOUN eurjchem-3 17 20     SPACE eurjchem-3 17 21 functional functional ADJ eurjchem-3 17 22     SPACE eurjchem-3 17 23 methods method NOUN eurjchem-3 17 24     SPACE eurjchem-3 17 25 ( ( PUNCT eurjchem-3 17 26 b3lyp b3lyp NUM eurjchem-3 17 27 ) ) PUNCT eurjchem-3 17 28     SPACE eurjchem-3 18 1 [ [ X eurjchem-3 18 2 27 27 NUM eurjchem-3 18 3 ] ] PUNCT eurjchem-3 18 4 , , PUNCT eurjchem-3 18 5     SPACE eurjchem-3 18 6 becke becke NOUN eurjchem-3 18 7 ’s ’s NOUN eurjchem-3 18 8     SPACE eurjchem-3 18 9 exchange exchange NOUN eurjchem-3 18 10     SPACE eurjchem-3 18 11 functional functional ADJ eurjchem-3 18 12     SPACE eurjchem-3 18 13 in in ADP eurjchem-3 18 14     SPACE eurjchem-3 18 15 combination combination NOUN eurjchem-3 18 16     SPACE eurjchem-3 18 17 with with ADP eurjchem-3 18 18     SPACE eurjchem-3 18 19 the the DET eurjchem-3 18 20     SPACE eurjchem-3 18 21 lee lee PROPN eurjchem-3 18 22 , , PUNCT eurjchem-3 18 23     SPACE eurjchem-3 18 24 yang yang PROPN eurjchem-3 18 25     SPACE eurjchem-3 18 26 and and CCONJ eurjchem-3 18 27     SPACE eurjchem-3 18 28 parr parr NOUN eurjchem-3 18 29     SPACE eurjchem-3 18 30 correlation correlation NOUN eurjchem-3 18 31     SPACE eurjchem-3 18 32 functional functional ADJ eurjchem-3 18 33     SPACE eurjchem-3 18 34 methods method NOUN eurjchem-3 18 35     SPACE eurjchem-3 18 36 ( ( PUNCT eurjchem-3 18 37 blyp blyp ADJ eurjchem-3 18 38 ) ) PUNCT eurjchem-3 18 39     SPACE eurjchem-3 19 1 [ [ X eurjchem-3 19 2 26,27 26,27 NUM eurjchem-3 19 3 ] ] PUNCT eurjchem-3 19 4 . . PUNCT eurjchem-3 19 5             SPACE eurjchem-3 20 1 2 2 NUM eurjchem-3 20 2 . . PUNCT eurjchem-3 20 3     SPACE eurjchem-3 20 4 experimental experimental ADJ eurjchem-3 20 5         SPACE eurjchem-3 20 6 2.1 2.1 NUM eurjchem-3 20 7 . . PUNCT eurjchem-3 20 8     SPACE eurjchem-3 20 9 synthesis synthesis NOUN eurjchem-3 20 10         SPACE eurjchem-3 20 11 the the DET eurjchem-3 20 12     SPACE eurjchem-3 20 13 compound compound NOUN eurjchem-3 20 14     SPACE eurjchem-3 20 15 was be AUX eurjchem-3 20 16     SPACE eurjchem-3 20 17 prepared prepare VERB eurjchem-3 20 18     SPACE eurjchem-3 20 19 with with ADP eurjchem-3 20 20     SPACE eurjchem-3 20 21 a a DET eurjchem-3 20 22     SPACE eurjchem-3 20 23 procedure procedure NOUN eurjchem-3 20 24     SPACE eurjchem-3 20 25 similar similar ADJ eurjchem-3 20 26     SPACE eurjchem-3 20 27 to to ADP eurjchem-3 20 28     SPACE eurjchem-3 20 29 that that PRON eurjchem-3 20 30     SPACE eurjchem-3 20 31 reported report VERB eurjchem-3 20 32     SPACE eurjchem-3 20 33 in in ADP eurjchem-3 20 34     SPACE eurjchem-3 20 35 the the DET eurjchem-3 20 36     SPACE eurjchem-3 20 37 literature literature NOUN eurjchem-3 20 38     SPACE eurjchem-3 21 1 [ [ X eurjchem-3 21 2 2,4 2,4 NUM eurjchem-3 21 3 ] ] X eurjchem-3 21 4 . . PUNCT eurjchem-3 21 5     SPACE eurjchem-3 22 1 a a DET eurjchem-3 22 2     SPACE eurjchem-3 22 3 solution solution NOUN eurjchem-3 22 4     SPACE eurjchem-3 22 5 of of ADP eurjchem-3 22 6     SPACE eurjchem-3 22 7 biphenyl‐4‐ biphenyl‐4‐ NOUN eurjchem-3 22 8 carbonyl carbonyl NOUN eurjchem-3 22 9     SPACE eurjchem-3 22 10 chloride chloride NOUN eurjchem-3 22 11     SPACE eurjchem-3 22 12 ( ( PUNCT eurjchem-3 22 13 0.01 0.01 NUM eurjchem-3 22 14     SPACE eurjchem-3 22 15 mol mol NOUN eurjchem-3 22 16 ) ) PUNCT eurjchem-3 22 17     SPACE eurjchem-3 22 18 in in ADP eurjchem-3 22 19     SPACE eurjchem-3 22 20 acetone acetone NOUN eurjchem-3 22 21     SPACE eurjchem-3 22 22 ( ( PUNCT eurjchem-3 22 23 50 50 NUM eurjchem-3 22 24     SPACE eurjchem-3 22 25 cm3 cm3 NOUN eurjchem-3 22 26 ) ) PUNCT eurjchem-3 22 27     SPACE eurjchem-3 22 28 was be AUX eurjchem-3 22 29     SPACE eurjchem-3 22 30 added add VERB eurjchem-3 22 31     SPACE eurjchem-3 22 32 dropwise dropwise NOUN eurjchem-3 22 33     SPACE eurjchem-3 22 34 to to ADP eurjchem-3 22 35     SPACE eurjchem-3 22 36 a a DET eurjchem-3 22 37     SPACE eurjchem-3 22 38 suspension suspension NOUN eurjchem-3 22 39     SPACE eurjchem-3 22 40 of of ADP eurjchem-3 22 41     SPACE eurjchem-3 22 42 potassium potassium NOUN eurjchem-3 22 43     SPACE eurjchem-3 22 44 thiocyanate thiocyanate NOUN eurjchem-3 22 45     SPACE eurjchem-3 22 46 ( ( PUNCT eurjchem-3 22 47 0.01 0.01 NUM eurjchem-3 22 48     SPACE eurjchem-3 22 49 mol mol NOUN eurjchem-3 22 50 ) ) PUNCT eurjchem-3 22 51     SPACE eurjchem-3 22 52 in in ADP eurjchem-3 22 53     SPACE eurjchem-3 22 54 acetone acetone NOUN eurjchem-3 22 55     SPACE eurjchem-3 22 56 ( ( PUNCT eurjchem-3 22 57 30 30 NUM eurjchem-3 22 58     SPACE eurjchem-3 22 59 cm3 cm3 NOUN eurjchem-3 22 60 ) ) PUNCT eurjchem-3 22 61 . . PUNCT eurjchem-3 22 62     SPACE eurjchem-3 23 1 the the DET eurjchem-3 23 2     SPACE eurjchem-3 23 3 reaction reaction NOUN eurjchem-3 23 4     SPACE eurjchem-3 23 5 mixture mixture NOUN eurjchem-3 23 6     SPACE eurjchem-3 23 7 was be AUX eurjchem-3 23 8     SPACE eurjchem-3 23 9 heated heated ADJ eurjchem-3 23 10     SPACE eurjchem-3 23 11 under under ADP eurjchem-3 23 12     SPACE eurjchem-3 23 13 reflux reflux NOUN eurjchem-3 23 14     SPACE eurjchem-3 23 15 for for ADP eurjchem-3 23 16     SPACE eurjchem-3 23 17 30 30 NUM eurjchem-3 23 18     SPACE eurjchem-3 23 19 min min NOUN eurjchem-3 23 20 , , PUNCT eurjchem-3 23 21     SPACE eurjchem-3 23 22 and and CCONJ eurjchem-3 23 23     SPACE eurjchem-3 23 24 then then ADV eurjchem-3 23 25     SPACE eurjchem-3 23 26 cooled cool VERB eurjchem-3 23 27     SPACE eurjchem-3 23 28 to to ADP eurjchem-3 23 29     SPACE eurjchem-3 23 30 room room NOUN eurjchem-3 23 31     SPACE eurjchem-3 23 32 temperature temperature NOUN eurjchem-3 23 33 . . PUNCT eurjchem-3 23 34     SPACE eurjchem-3 24 1 a a DET eurjchem-3 24 2     SPACE eurjchem-3 24 3 solution solution NOUN eurjchem-3 24 4     SPACE eurjchem-3 24 5 of of ADP eurjchem-3 24 6     SPACE eurjchem-3 24 7 6‐methylpyridin‐2‐amine 6‐methylpyridin‐2‐amine NOUN eurjchem-3 24 8     SPACE eurjchem-3 24 9 ( ( PUNCT eurjchem-3 24 10 0.01 0.01 NUM eurjchem-3 24 11     SPACE eurjchem-3 24 12 mol mol NOUN eurjchem-3 24 13 ) ) PUNCT eurjchem-3 24 14     SPACE eurjchem-3 24 15 in in ADP eurjchem-3 24 16     SPACE eurjchem-3 24 17 acetone acetone NOUN eurjchem-3 24 18     SPACE eurjchem-3 24 19 ( ( PUNCT eurjchem-3 24 20 10 10 NUM eurjchem-3 24 21     SPACE eurjchem-3 24 22 cm3 cm3 NOUN eurjchem-3 24 23 ) ) PUNCT eurjchem-3 24 24     SPACE eurjchem-3 24 25 was be AUX eurjchem-3 24 26     SPACE eurjchem-3 24 27 added add VERB eurjchem-3 24 28     SPACE eurjchem-3 24 29 and and CCONJ eurjchem-3 24 30     SPACE eurjchem-3 24 31 the the DET eurjchem-3 24 32     SPACE eurjchem-3 24 33 resulting result VERB eurjchem-3 24 34     SPACE eurjchem-3 24 35 mixture mixture NOUN eurjchem-3 24 36     SPACE eurjchem-3 24 37 was be AUX eurjchem-3 24 38     SPACE eurjchem-3 24 39 stirred stir VERB eurjchem-3 24 40     SPACE eurjchem-3 24 41 for for ADP eurjchem-3 24 42     SPACE eurjchem-3 24 43 2 2 NUM eurjchem-3 24 44     SPACE eurjchem-3 24 45 h. h. NOUN eurjchem-3 24 46     SPACE eurjchem-3 24 47 hydrochloric hydrochloric ADJ eurjchem-3 24 48     SPACE eurjchem-3 24 49 acid acid NOUN eurjchem-3 24 50     SPACE eurjchem-3 24 51 ( ( PUNCT eurjchem-3 24 52 0.1 0.1 NUM eurjchem-3 24 53     SPACE eurjchem-3 24 54 n n CCONJ eurjchem-3 24 55 , , PUNCT eurjchem-3 24 56     SPACE eurjchem-3 24 57 300 300 NUM eurjchem-3 24 58     SPACE eurjchem-3 24 59 cm3 cm3 NOUN eurjchem-3 24 60 ) ) PUNCT eurjchem-3 24 61     SPACE eurjchem-3 24 62 was be AUX eurjchem-3 24 63     SPACE eurjchem-3 24 64 added add VERB eurjchem-3 24 65     SPACE eurjchem-3 24 66 to to ADP eurjchem-3 24 67     SPACE eurjchem-3 24 68 the the DET eurjchem-3 24 69     SPACE eurjchem-3 24 70 solution solution NOUN eurjchem-3 24 71     SPACE eurjchem-3 24 72 to to PART eurjchem-3 24 73     SPACE eurjchem-3 24 74 acidify acidify VERB eurjchem-3 24 75     SPACE eurjchem-3 24 76 it it PRON eurjchem-3 24 77 , , PUNCT eurjchem-3 24 78     SPACE eurjchem-3 24 79 which which PRON eurjchem-3 24 80     SPACE eurjchem-3 24 81 was be AUX eurjchem-3 24 82     SPACE eurjchem-3 24 83 then then ADV eurjchem-3 24 84     SPACE eurjchem-3 24 85 filtered filter VERB eurjchem-3 24 86 . . PUNCT eurjchem-3 24 87     SPACE eurjchem-3 25 1 the the DET eurjchem-3 25 2     SPACE eurjchem-3 25 3 solid solid ADJ eurjchem-3 25 4     SPACE eurjchem-3 25 5 product product NOUN eurjchem-3 25 6     SPACE eurjchem-3 25 7 was be AUX eurjchem-3 25 8     SPACE eurjchem-3 25 9 washed wash VERB eurjchem-3 25 10     SPACE eurjchem-3 25 11 with with ADP eurjchem-3 25 12     SPACE eurjchem-3 25 13 water water NOUN eurjchem-3 25 14     SPACE eurjchem-3 25 15 and and CCONJ eurjchem-3 25 16     SPACE eurjchem-3 25 17 purifed purife VERB eurjchem-3 25 18     SPACE eurjchem-3 25 19 by by ADP eurjchem-3 25 20     SPACE eurjchem-3 25 21 recrystalization recrystalization NOUN eurjchem-3 25 22     SPACE eurjchem-3 25 23 from from ADP eurjchem-3 25 24     SPACE eurjchem-3 25 25 an an DET eurjchem-3 25 26     SPACE eurjchem-3 25 27 ethanol ethanol NOUN eurjchem-3 25 28 : : PUNCT eurjchem-3 25 29     SPACE eurjchem-3 25 30 dichloro dichloro PROPN eurjchem-3 25 31     SPACE eurjchem-3 25 32 methane methane NOUN eurjchem-3 25 33     SPACE eurjchem-3 25 34 mixture mixture NOUN eurjchem-3 25 35     SPACE eurjchem-3 25 36 ( ( PUNCT eurjchem-3 25 37 1:2 1:2 NUM eurjchem-3 25 38 ) ) PUNCT eurjchem-3 25 39 . . PUNCT eurjchem-3 25 40     SPACE eurjchem-3 26 1 n‐(6‐methylpyridin‐ n‐(6‐methylpyridin‐ PROPN eurjchem-3 26 2 2‐yl‐carbamothioyl 2‐yl‐carbamothioyl NUM eurjchem-3 26 3 ) ) PUNCT eurjchem-3 26 4     SPACE eurjchem-3 26 5 biphenyl‐4‐carboxamide biphenyl‐4‐carboxamide NOUN eurjchem-3 26 6 : : PUNCT eurjchem-3 26 7     SPACE eurjchem-3 26 8 white white ADJ eurjchem-3 26 9 . . PUNCT eurjchem-3 26 10     SPACE eurjchem-3 26 11 yield yield NOUN eurjchem-3 26 12 : : PUNCT eurjchem-3 26 13     SPACE eurjchem-3 26 14 93 93 NUM eurjchem-3 26 15     SPACE eurjchem-3 26 16 % % NOUN eurjchem-3 26 17 . . PUNCT eurjchem-3 26 18     SPACE eurjchem-3 27 1 m.p m.p PROPN eurjchem-3 27 2 . . PROPN eurjchem-3 27 3 : : PUNCT eurjchem-3 27 4     SPACE eurjchem-3 27 5 170‐172 170‐172 NOUN eurjchem-3 27 6     SPACE eurjchem-3 27 7 c c NOUN eurjchem-3 27 8 . . PUNCT eurjchem-3 27 9       SPACE eurjchem-3 27 10 anal anal ADJ eurjchem-3 27 11 . . PUNCT eurjchem-3 27 12     SPACE eurjchem-3 27 13 calcd calcd NOUN eurjchem-3 27 14 . . PUNCT eurjchem-3 27 15     SPACE eurjchem-3 27 16 for for ADP eurjchem-3 27 17     SPACE eurjchem-3 27 18 c20h17n3os c20h17n3os PROPN eurjchem-3 27 19 : : PUNCT eurjchem-3 27 20     SPACE eurjchem-3 27 21 c c X eurjchem-3 27 22 , , PUNCT eurjchem-3 27 23     SPACE eurjchem-3 27 24 69.1 69.1 NUM eurjchem-3 27 25 ; ; PUNCT eurjchem-3 27 26     SPACE eurjchem-3 27 27 h h NOUN eurjchem-3 27 28 , , PUNCT eurjchem-3 27 29     SPACE eurjchem-3 27 30 4.9 4.9 NUM eurjchem-3 27 31 ; ; PUNCT eurjchem-3 27 32     SPACE eurjchem-3 27 33 n n CCONJ eurjchem-3 27 34 , , PUNCT eurjchem-3 27 35     SPACE eurjchem-3 27 36 12.1 12.1 NUM eurjchem-3 27 37 . . PUNCT eurjchem-3 27 38     SPACE eurjchem-3 27 39 found find VERB eurjchem-3 27 40 : : PUNCT eurjchem-3 27 41     SPACE eurjchem-3 27 42 c c X eurjchem-3 27 43 , , PUNCT eurjchem-3 27 44     SPACE eurjchem-3 27 45 69.2 69.2 NUM eurjchem-3 27 46 ; ; PUNCT eurjchem-3 27 47     SPACE eurjchem-3 27 48 h h NOUN eurjchem-3 27 49 , , PUNCT eurjchem-3 27 50     SPACE eurjchem-3 27 51 4.8 4.8 NUM eurjchem-3 27 52 ; ; PUNCT eurjchem-3 27 53     SPACE eurjchem-3 27 54 n n CCONJ eurjchem-3 27 55 , , PUNCT eurjchem-3 27 56     SPACE eurjchem-3 27 57 12.2 12.2 NUM eurjchem-3 27 58 % % NOUN eurjchem-3 27 59 . . PUNCT eurjchem-3 27 60     SPACE eurjchem-3 28 1 ft‐ir ft‐ir NOUN eurjchem-3 28 2     SPACE eurjchem-3 28 3 ( ( PUNCT eurjchem-3 28 4 cm‐1 cm‐1 NOUN eurjchem-3 28 5 ): ): PUNCT eurjchem-3 28 6     SPACE eurjchem-3 28 7 (nh (nh NOUN eurjchem-3 28 8 ) ) PUNCT eurjchem-3 28 9     SPACE eurjchem-3 28 10 3326 3326 NUM eurjchem-3 28 11     SPACE eurjchem-3 28 12 ( ( PUNCT eurjchem-3 28 13 w w NOUN eurjchem-3 28 14 ) ) PUNCT eurjchem-3 28 15 , , PUNCT eurjchem-3 28 16     SPACE eurjchem-3 28 17 3218 3218 NUM eurjchem-3 28 18     SPACE eurjchem-3 28 19 ( ( PUNCT eurjchem-3 28 20 vw vw PROPN eurjchem-3 28 21 ) ) PUNCT eurjchem-3 28 22 ; ; PUNCT eurjchem-3 28 23     SPACE eurjchem-3 28 24 (ch (ch PROPN eurjchem-3 28 25 ) ) PUNCT eurjchem-3 28 26     SPACE eurjchem-3 28 27 3025 3025 NUM eurjchem-3 28 28 , , PUNCT eurjchem-3 28 29     SPACE eurjchem-3 28 30 2917 2917 NUM eurjchem-3 28 31 , , PUNCT eurjchem-3 28 32     SPACE eurjchem-3 28 33 2846 2846 NUM eurjchem-3 28 34     SPACE eurjchem-3 28 35 ( ( PUNCT eurjchem-3 28 36 w w NOUN eurjchem-3 28 37 ) ) PUNCT eurjchem-3 28 38 ; ; PUNCT eurjchem-3 28 39     SPACE eurjchem-3 28 40 (co (co NOUN eurjchem-3 28 41 ) ) PUNCT eurjchem-3 28 42     SPACE eurjchem-3 28 43 1670 1670 NUM eurjchem-3 28 44     SPACE eurjchem-3 28 45 ( ( PUNCT eurjchem-3 28 46 s s NOUN eurjchem-3 28 47 ) ) PUNCT eurjchem-3 28 48 . . PUNCT eurjchem-3 28 49     SPACE eurjchem-3 29 1 1h‐nmr 1h‐nmr NUM eurjchem-3 29 2     SPACE eurjchem-3 29 3 ( ( PUNCT eurjchem-3 29 4 400 400 NUM eurjchem-3 29 5     SPACE eurjchem-3 29 6 mhz mhz NOUN eurjchem-3 29 7 , , PUNCT eurjchem-3 29 8     SPACE eurjchem-3 29 9 cdcl3 cdcl3 NOUN eurjchem-3 29 10 ): ): PUNCT eurjchem-3 29 11     SPACE eurjchem-3 29 12 13.06 13.06 NUM eurjchem-3 29 13     SPACE eurjchem-3 29 14 ( ( PUNCT eurjchem-3 29 15 s s PROPN eurjchem-3 29 16 , , PUNCT eurjchem-3 29 17     SPACE eurjchem-3 29 18 1h 1h NUM eurjchem-3 29 19 , , PUNCT eurjchem-3 29 20     SPACE eurjchem-3 29 21 csnh csnh NOUN eurjchem-3 29 22 ) ) PUNCT eurjchem-3 29 23 , , PUNCT eurjchem-3 29 24     SPACE eurjchem-3 29 25 9.12 9.12 NUM eurjchem-3 29 26     SPACE eurjchem-3 29 27 ( ( PUNCT eurjchem-3 29 28 s s PROPN eurjchem-3 29 29 , , PUNCT eurjchem-3 29 30     SPACE eurjchem-3 29 31 1h 1h NUM eurjchem-3 29 32 , , PUNCT eurjchem-3 29 33     SPACE eurjchem-3 29 34 conh conh NOUN eurjchem-3 29 35 ) ) PUNCT eurjchem-3 29 36 , , PUNCT eurjchem-3 29 37     SPACE eurjchem-3 29 38 8.62 8.62 NUM eurjchem-3 29 39     SPACE eurjchem-3 29 40 ( ( PUNCT eurjchem-3 29 41 d d PROPN eurjchem-3 29 42 , , PUNCT eurjchem-3 29 43     SPACE eurjchem-3 29 44 1h 1h NUM eurjchem-3 29 45 , , PUNCT eurjchem-3 29 46     SPACE eurjchem-3 29 47 py py NOUN eurjchem-3 29 48 ) ) PUNCT eurjchem-3 29 49 , , PUNCT eurjchem-3 29 50     SPACE eurjchem-3 29 51 8.00 8.00 NUM eurjchem-3 29 52     SPACE eurjchem-3 29 53 ( ( PUNCT eurjchem-3 29 54 d d NOUN eurjchem-3 29 55 , , PUNCT eurjchem-3 29 56     SPACE eurjchem-3 29 57 2h 2h NUM eurjchem-3 29 58 , , PUNCT eurjchem-3 29 59     SPACE eurjchem-3 29 60 bp bp PROPN eurjchem-3 29 61 ) ) PUNCT eurjchem-3 29 62 , , PUNCT eurjchem-3 29 63     SPACE eurjchem-3 29 64 7.77 7.77 NUM eurjchem-3 29 65     SPACE eurjchem-3 29 66 ( ( PUNCT eurjchem-3 29 67 d d NOUN eurjchem-3 29 68 , , PUNCT eurjchem-3 29 69     SPACE eurjchem-3 29 70 2h 2h NUM eurjchem-3 29 71 , , PUNCT eurjchem-3 29 72     SPACE eurjchem-3 29 73 bp bp PROPN eurjchem-3 29 74 ) ) PUNCT eurjchem-3 29 75 , , PUNCT eurjchem-3 29 76     SPACE eurjchem-3 29 77 7.68‐ 7.68‐ NUM eurjchem-3 29 78 7.64 7.64 NUM eurjchem-3 29 79     SPACE eurjchem-3 29 80 ( ( PUNCT eurjchem-3 29 81 m m PROPN eurjchem-3 29 82 , , PUNCT eurjchem-3 29 83     SPACE eurjchem-3 29 84 3h 3h NUM eurjchem-3 29 85 , , PUNCT eurjchem-3 29 86     SPACE eurjchem-3 29 87 bp bp PROPN eurjchem-3 29 88 , , PUNCT eurjchem-3 29 89     SPACE eurjchem-3 29 90 py py PROPN eurjchem-3 29 91 ) ) PUNCT eurjchem-3 29 92 , , PUNCT eurjchem-3 29 93     SPACE eurjchem-3 29 94 7.54‐7.42 7.54‐7.42 NUM eurjchem-3 29 95     SPACE eurjchem-3 29 96 ( ( PUNCT eurjchem-3 29 97 m m PROPN eurjchem-3 29 98 , , PUNCT eurjchem-3 29 99     SPACE eurjchem-3 29 100 3h 3h NUM eurjchem-3 29 101 , , PUNCT eurjchem-3 29 102     SPACE eurjchem-3 29 103 bp bp PROPN eurjchem-3 29 104 ) ) PUNCT eurjchem-3 29 105 , , PUNCT eurjchem-3 29 106     SPACE eurjchem-3 29 107 7.05 7.05 NUM eurjchem-3 29 108     SPACE eurjchem-3 29 109 ( ( PUNCT eurjchem-3 29 110 d d PROPN eurjchem-3 29 111 , , PUNCT eurjchem-3 29 112     SPACE eurjchem-3 29 113 1h 1h NUM eurjchem-3 29 114 , , PUNCT eurjchem-3 29 115     SPACE eurjchem-3 29 116 py py NOUN eurjchem-3 29 117 ) ) PUNCT eurjchem-3 29 118 , , PUNCT eurjchem-3 29 119     SPACE eurjchem-3 29 120 2.55 2.55 NUM eurjchem-3 29 121     SPACE eurjchem-3 29 122 ( ( PUNCT eurjchem-3 29 123 s s PROPN eurjchem-3 29 124 , , PUNCT eurjchem-3 29 125     SPACE eurjchem-3 29 126 3h 3h NUM eurjchem-3 29 127 , , PUNCT eurjchem-3 29 128     SPACE eurjchem-3 29 129 ch3 ch3 PROPN eurjchem-3 29 130 ) ) PUNCT eurjchem-3 29 131 . . PUNCT eurjchem-3 29 132         SPACE eurjchem-3 30 1 2.2 2.2 NUM eurjchem-3 30 2 . . PUNCT eurjchem-3 30 3     SPACE eurjchem-3 30 4 instrumentation instrumentation NOUN eurjchem-3 30 5         SPACE eurjchem-3 30 6 c c NOUN eurjchem-3 30 7 , , PUNCT eurjchem-3 30 8     SPACE eurjchem-3 30 9 h h NOUN eurjchem-3 30 10     SPACE eurjchem-3 30 11 and and CCONJ eurjchem-3 30 12     SPACE eurjchem-3 30 13 n n CCONJ eurjchem-3 30 14     SPACE eurjchem-3 30 15 analyses analysis NOUN eurjchem-3 30 16     SPACE eurjchem-3 30 17 were be AUX eurjchem-3 30 18     SPACE eurjchem-3 30 19 carried carry VERB eurjchem-3 30 20     SPACE eurjchem-3 30 21 out out ADP eurjchem-3 30 22     SPACE eurjchem-3 30 23 on on ADP eurjchem-3 30 24     SPACE eurjchem-3 30 25 a a DET eurjchem-3 30 26     SPACE eurjchem-3 30 27 carlo carlo NOUN eurjchem-3 30 28     SPACE eurjchem-3 30 29 erba erba PROPN eurjchem-3 30 30     SPACE eurjchem-3 30 31 mod mod PROPN eurjchem-3 30 32     SPACE eurjchem-3 30 33 1106 1106 NUM eurjchem-3 30 34     SPACE eurjchem-3 30 35 elemental elemental NOUN eurjchem-3 30 36     SPACE eurjchem-3 30 37 analyzer analyzer NOUN eurjchem-3 30 38 . . PUNCT eurjchem-3 30 39     SPACE eurjchem-3 31 1 1h‐nmr 1h‐nmr NUM eurjchem-3 31 2     SPACE eurjchem-3 31 3 spectra spectra NOUN eurjchem-3 31 4     SPACE eurjchem-3 31 5 were be AUX eurjchem-3 31 6     SPACE eurjchem-3 31 7 obtained obtain VERB eurjchem-3 31 8     SPACE eurjchem-3 31 9 with with ADP eurjchem-3 31 10     SPACE eurjchem-3 31 11 a a DET eurjchem-3 31 12     SPACE eurjchem-3 31 13 bruker bruker NOUN eurjchem-3 31 14     SPACE eurjchem-3 31 15 dpx‐400 dpx‐400 PROPN eurjchem-3 31 16     SPACE eurjchem-3 31 17 spectrometer spectrometer NOUN eurjchem-3 31 18     SPACE eurjchem-3 31 19 using use VERB eurjchem-3 31 20     SPACE eurjchem-3 31 21 cdcl3 cdcl3 NOUN eurjchem-3 31 22     SPACE eurjchem-3 31 23 as as ADP eurjchem-3 31 24     SPACE eurjchem-3 31 25 the the DET eurjchem-3 31 26     SPACE eurjchem-3 31 27 solvent solvent NOUN eurjchem-3 31 28     SPACE eurjchem-3 31 29 and and CCONJ eurjchem-3 31 30     SPACE eurjchem-3 31 31 2 2 NUM eurjchem-3 31 32     SPACE eurjchem-3 31 33 yeşilkaynak yeşilkaynak NOUN eurjchem-3 31 34     SPACE eurjchem-3 31 35 et et NOUN eurjchem-3 31 36     SPACE eurjchem-3 31 37 al al PROPN eurjchem-3 31 38 . . PROPN eurjchem-3 31 39     SPACE eurjchem-3 31 40 / / SYM eurjchem-3 31 41     SPACE eurjchem-3 31 42 european european ADJ eurjchem-3 31 43     SPACE eurjchem-3 31 44 journal journal NOUN eurjchem-3 31 45     SPACE eurjchem-3 31 46 of of ADP eurjchem-3 31 47     SPACE eurjchem-3 31 48 chemistry chemistry NOUN eurjchem-3 31 49     SPACE eurjchem-3 31 50 1 1 NUM eurjchem-3 31 51     SPACE eurjchem-3 31 52 ( ( PUNCT eurjchem-3 31 53 1 1 NUM eurjchem-3 31 54 ) ) PUNCT eurjchem-3 31 55     SPACE eurjchem-3 31 56 ( ( PUNCT eurjchem-3 31 57 2010 2010 NUM eurjchem-3 31 58 ) ) PUNCT eurjchem-3 31 59     SPACE eurjchem-3 31 60 1­5 1­5 NUM eurjchem-3 31 61         SPACE eurjchem-3 31 62 tms tms NOUN eurjchem-3 31 63     SPACE eurjchem-3 31 64 as as ADP eurjchem-3 31 65     SPACE eurjchem-3 31 66 an an DET eurjchem-3 31 67     SPACE eurjchem-3 31 68 internal internal ADJ eurjchem-3 31 69     SPACE eurjchem-3 31 70 standard standard NOUN eurjchem-3 31 71 . . PUNCT eurjchem-3 31 72     SPACE eurjchem-3 31 73 fourier fourier ADJ eurjchem-3 31 74     SPACE eurjchem-3 31 75 transformation transformation NOUN eurjchem-3 31 76     SPACE eurjchem-3 31 77 infrared infrare VERB eurjchem-3 31 78     SPACE eurjchem-3 31 79 ( ( PUNCT eurjchem-3 31 80 ft‐ir ft‐ir NOUN eurjchem-3 31 81 ) ) PUNCT eurjchem-3 31 82     SPACE eurjchem-3 31 83 spectra spectra NOUN eurjchem-3 31 84     SPACE eurjchem-3 31 85 were be AUX eurjchem-3 31 86     SPACE eurjchem-3 31 87 recorded record VERB eurjchem-3 31 88     SPACE eurjchem-3 31 89 in in ADP eurjchem-3 31 90     SPACE eurjchem-3 31 91 kbr kbr PROPN eurjchem-3 31 92     SPACE eurjchem-3 31 93 pellets pellet NOUN eurjchem-3 31 94     SPACE eurjchem-3 31 95 using use VERB eurjchem-3 31 96     SPACE eurjchem-3 31 97 a a DET eurjchem-3 31 98     SPACE eurjchem-3 31 99 winfirst winfirst ADJ eurjchem-3 31 100     SPACE eurjchem-3 31 101 satellite satellite NOUN eurjchem-3 31 102     SPACE eurjchem-3 31 103 ftir ftir PROPN eurjchem-3 31 104     SPACE eurjchem-3 31 105 spectrometer spectrometer NOUN eurjchem-3 31 106 . . PUNCT eurjchem-3 31 107     SPACE eurjchem-3 32 1 the the DET eurjchem-3 32 2     SPACE eurjchem-3 32 3 melting melting NOUN eurjchem-3 32 4     SPACE eurjchem-3 32 5 point point NOUN eurjchem-3 32 6     SPACE eurjchem-3 32 7 was be AUX eurjchem-3 32 8     SPACE eurjchem-3 32 9 determined determine VERB eurjchem-3 32 10     SPACE eurjchem-3 32 11 on on ADP eurjchem-3 32 12     SPACE eurjchem-3 32 13 a a DET eurjchem-3 32 14     SPACE eurjchem-3 32 15 digital digital ADJ eurjchem-3 32 16     SPACE eurjchem-3 32 17 melting melting NOUN eurjchem-3 32 18     SPACE eurjchem-3 32 19 point point NOUN eurjchem-3 32 20     SPACE eurjchem-3 32 21 instrument instrument NOUN eurjchem-3 32 22     SPACE eurjchem-3 32 23 ( ( PUNCT eurjchem-3 32 24 electrothermal electrothermal ADJ eurjchem-3 32 25     SPACE eurjchem-3 32 26 model model NOUN eurjchem-3 32 27     SPACE eurjchem-3 32 28 9200 9200 NUM eurjchem-3 32 29 ) ) PUNCT eurjchem-3 32 30 . . PUNCT eurjchem-3 32 31     SPACE eurjchem-3 33 1 single single ADJ eurjchem-3 33 2     SPACE eurjchem-3 33 3 crystal crystal NOUN eurjchem-3 33 4     SPACE eurjchem-3 33 5 x‐ray x‐ray PROPN eurjchem-3 33 6     SPACE eurjchem-3 33 7 data datum NOUN eurjchem-3 33 8     SPACE eurjchem-3 33 9 were be AUX eurjchem-3 33 10     SPACE eurjchem-3 33 11 collected collect VERB eurjchem-3 33 12     SPACE eurjchem-3 33 13 on on ADP eurjchem-3 33 14     SPACE eurjchem-3 33 15 a a DET eurjchem-3 33 16     SPACE eurjchem-3 33 17 bruker bruker NOUN eurjchem-3 33 18     SPACE eurjchem-3 33 19 axs axs PROPN eurjchem-3 33 20     SPACE eurjchem-3 33 21 smart smart ADJ eurjchem-3 33 22     SPACE eurjchem-3 33 23 apex apex NOUN eurjchem-3 33 24     SPACE eurjchem-3 33 25 ccd ccd PROPN eurjchem-3 33 26     SPACE eurjchem-3 33 27 diffractometer diffractometer NOUN eurjchem-3 33 28     SPACE eurjchem-3 34 1 [ [ X eurjchem-3 34 2 28 28 NUM eurjchem-3 34 3 ] ] PUNCT eurjchem-3 34 4     SPACE eurjchem-3 34 5 using use VERB eurjchem-3 34 6     SPACE eurjchem-3 34 7 monochromated monochromate VERB eurjchem-3 34 8     SPACE eurjchem-3 34 9 mokradiation mokradiation NOUN eurjchem-3 34 10 . . PUNCT eurjchem-3 34 11     SPACE eurjchem-3 35 1 the the DET eurjchem-3 35 2     SPACE eurjchem-3 35 3 structure structure NOUN eurjchem-3 35 4     SPACE eurjchem-3 35 5 was be AUX eurjchem-3 35 6     SPACE eurjchem-3 35 7 solved solve VERB eurjchem-3 35 8     SPACE eurjchem-3 36 1 [ [ X eurjchem-3 36 2 28,29 28,29 NUM eurjchem-3 36 3 ] ] X eurjchem-3 36 4     SPACE eurjchem-3 36 5 by by ADP eurjchem-3 36 6     SPACE eurjchem-3 36 7 direct direct VERB eurjchem-3 36 8     SPACE eurjchem-3 36 9 and and CCONJ eurjchem-3 36 10     SPACE eurjchem-3 36 11 conventional conventional ADJ eurjchem-3 36 12     SPACE eurjchem-3 36 13 fourier fourier NOUN eurjchem-3 36 14     SPACE eurjchem-3 36 15 methods method NOUN eurjchem-3 36 16 . . PUNCT eurjchem-3 36 17     SPACE eurjchem-3 37 1 full‐matrix full‐matrix NOUN eurjchem-3 37 2     SPACE eurjchem-3 37 3 least‐squares least‐squares AUX eurjchem-3 37 4     SPACE eurjchem-3 37 5 refinement refinement NOUN eurjchem-3 37 6     SPACE eurjchem-3 38 1 [ [ X eurjchem-3 38 2 28,29 28,29 NUM eurjchem-3 38 3 ] ] X eurjchem-3 38 4     SPACE eurjchem-3 38 5 based base VERB eurjchem-3 38 6     SPACE eurjchem-3 38 7 on on ADP eurjchem-3 38 8     SPACE eurjchem-3 38 9 f² f² NOUN eurjchem-3 38 10 . . PUNCT eurjchem-3 38 11     SPACE eurjchem-3 39 1 all all PRON eurjchem-3 39 2     SPACE eurjchem-3 39 3 apart apart ADV eurjchem-3 39 4     SPACE eurjchem-3 39 5 from from ADP eurjchem-3 39 6     SPACE eurjchem-3 39 7 hydrogen hydrogen NOUN eurjchem-3 39 8     SPACE eurjchem-3 39 9 atoms atom NOUN eurjchem-3 39 10     SPACE eurjchem-3 39 11 were be AUX eurjchem-3 39 12     SPACE eurjchem-3 39 13 refined refine VERB eurjchem-3 39 14     SPACE eurjchem-3 39 15 anisotropically anisotropically ADV eurjchem-3 39 16 ; ; PUNCT eurjchem-3 39 17     SPACE eurjchem-3 39 18 hydrogen hydrogen NOUN eurjchem-3 39 19     SPACE eurjchem-3 39 20 atoms atom NOUN eurjchem-3 39 21     SPACE eurjchem-3 39 22 were be AUX eurjchem-3 39 23     SPACE eurjchem-3 39 24 located locate VERB eurjchem-3 39 25     SPACE eurjchem-3 39 26 from from ADP eurjchem-3 39 27     SPACE eurjchem-3 39 28 difference difference NOUN eurjchem-3 39 29     SPACE eurjchem-3 39 30 fourier fourier NOUN eurjchem-3 39 31     SPACE eurjchem-3 39 32 maps map NOUN eurjchem-3 39 33     SPACE eurjchem-3 39 34 and and CCONJ eurjchem-3 39 35     SPACE eurjchem-3 39 36 refined refine VERB eurjchem-3 39 37     SPACE eurjchem-3 39 38 at at ADP eurjchem-3 39 39     SPACE eurjchem-3 39 40 idealized idealize VERB eurjchem-3 39 41     SPACE eurjchem-3 39 42 positions position NOUN eurjchem-3 39 43     SPACE eurjchem-3 39 44 with with ADP eurjchem-3 39 45     SPACE eurjchem-3 39 46 a a DET eurjchem-3 39 47     SPACE eurjchem-3 39 48 ‘ ' PUNCT eurjchem-3 39 49 riding ride VERB eurjchem-3 39 50     SPACE eurjchem-3 39 51 model model NOUN eurjchem-3 39 52 ’ ' PUNCT eurjchem-3 39 53     SPACE eurjchem-3 39 54 and and CCONJ eurjchem-3 39 55     SPACE eurjchem-3 39 56 u(h u(h ADJ eurjchem-3 39 57 ) ) PUNCT eurjchem-3 39 58     SPACE eurjchem-3 40 1 = = NOUN eurjchem-3 40 2     SPACE eurjchem-3 40 3 1.2 1.2 NUM eurjchem-3 40 4     SPACE eurjchem-3 40 5 u(ciso u(ciso NOUN eurjchem-3 40 6 ) ) PUNCT eurjchem-3 40 7     SPACE eurjchem-3 40 8 and and CCONJ eurjchem-3 40 9     SPACE eurjchem-3 40 10 1.5 1.5 NUM eurjchem-3 40 11     SPACE eurjchem-3 40 12 u(ciso u(ciso NOUN eurjchem-3 40 13 ) ) PUNCT eurjchem-3 40 14     SPACE eurjchem-3 40 15 for for ADP eurjchem-3 40 16     SPACE eurjchem-3 40 17 methyl methyl NOUN eurjchem-3 40 18     SPACE eurjchem-3 40 19 group group NOUN eurjchem-3 40 20 , , PUNCT eurjchem-3 40 21     SPACE eurjchem-3 40 22 respectively respectively ADV eurjchem-3 40 23 . . PUNCT eurjchem-3 40 24     SPACE eurjchem-3 40 25 further further ADJ eurjchem-3 40 26     SPACE eurjchem-3 40 27 details detail NOUN eurjchem-3 40 28     SPACE eurjchem-3 40 29 concerning concern VERB eurjchem-3 40 30     SPACE eurjchem-3 40 31 data datum NOUN eurjchem-3 40 32     SPACE eurjchem-3 40 33 collection collection NOUN eurjchem-3 40 34     SPACE eurjchem-3 40 35 and and CCONJ eurjchem-3 40 36     SPACE eurjchem-3 40 37 refinement refinement NOUN eurjchem-3 40 38     SPACE eurjchem-3 40 39 are be AUX eurjchem-3 40 40     SPACE eurjchem-3 40 41 given give VERB eurjchem-3 40 42     SPACE eurjchem-3 40 43 in in ADP eurjchem-3 40 44     SPACE eurjchem-3 40 45 table table NOUN eurjchem-3 40 46     SPACE eurjchem-3 40 47 1 1 NUM eurjchem-3 40 48 . . PUNCT eurjchem-3 40 49         SPACE eurjchem-3 40 50 table table NOUN eurjchem-3 40 51     SPACE eurjchem-3 40 52 1 1 NUM eurjchem-3 40 53 . . PUNCT eurjchem-3 40 54       SPACE eurjchem-3 40 55 crystal crystal NOUN eurjchem-3 40 56     SPACE eurjchem-3 40 57 data datum NOUN eurjchem-3 40 58     SPACE eurjchem-3 40 59 and and CCONJ eurjchem-3 40 60     SPACE eurjchem-3 40 61 structure structure NOUN eurjchem-3 40 62     SPACE eurjchem-3 40 63 refinement refinement NOUN eurjchem-3 40 64     SPACE eurjchem-3 40 65 for for ADP eurjchem-3 40 66     SPACE eurjchem-3 40 67 the the DET eurjchem-3 40 68     SPACE eurjchem-3 40 69 title title NOUN eurjchem-3 40 70     SPACE eurjchem-3 40 71 compound compound NOUN eurjchem-3 40 72 . . PUNCT eurjchem-3 40 73     SPACE eurjchem-3 40 74 empirical empirical ADJ eurjchem-3 40 75     SPACE eurjchem-3 40 76 formula formula NOUN eurjchem-3 40 77     SPACE eurjchem-3 40 78 c20h17n3os c20h17n3os PROPN eurjchem-3 40 79     SPACE eurjchem-3 40 80 formula formula NOUN eurjchem-3 40 81     SPACE eurjchem-3 40 82 weight weight NOUN eurjchem-3 40 83     SPACE eurjchem-3 40 84 347.43 347.43 NUM eurjchem-3 40 85     SPACE eurjchem-3 40 86 temperature temperature NOUN eurjchem-3 40 87     SPACE eurjchem-3 40 88 120(2 120(2 NUM eurjchem-3 40 89 ) ) PUNCT eurjchem-3 40 90     SPACE eurjchem-3 40 91 k k NOUN eurjchem-3 40 92     SPACE eurjchem-3 40 93 wavelength wavelength NOUN eurjchem-3 40 94     SPACE eurjchem-3 40 95 0.71073 0.71073 NUM eurjchem-3 40 96     SPACE eurjchem-3 40 97 å å PROPN eurjchem-3 40 98     SPACE eurjchem-3 40 99 crystal crystal NOUN eurjchem-3 40 100     SPACE eurjchem-3 40 101 system system NOUN eurjchem-3 40 102     SPACE eurjchem-3 40 103 monoclinic monoclinic ADJ eurjchem-3 40 104     SPACE eurjchem-3 40 105 space space NOUN eurjchem-3 40 106     SPACE eurjchem-3 40 107 group group NOUN eurjchem-3 40 108     SPACE eurjchem-3 40 109 p2(1)/c p2(1)/c PROPN eurjchem-3 40 110     SPACE eurjchem-3 40 111 unit unit NOUN eurjchem-3 40 112     SPACE eurjchem-3 40 113 cell cell NOUN eurjchem-3 40 114     SPACE eurjchem-3 40 115 dimensions dimension NOUN eurjchem-3 40 116     SPACE eurjchem-3 40 117 a a DET eurjchem-3 40 118     SPACE eurjchem-3 40 119 = = NOUN eurjchem-3 40 120     SPACE eurjchem-3 40 121 11.266(2 11.266(2 NOUN eurjchem-3 40 122 ) ) PUNCT eurjchem-3 40 123     SPACE eurjchem-3 41 1 å å PROPN eurjchem-3 41 2     SPACE eurjchem-3 41 3 b b NOUN eurjchem-3 41 4     SPACE eurjchem-3 41 5 = = NOUN eurjchem-3 41 6     SPACE eurjchem-3 41 7 22.714(4 22.714(4 NOUN eurjchem-3 41 8 ) ) PUNCT eurjchem-3 41 9     SPACE eurjchem-3 41 10 å å PROPN eurjchem-3 41 11     SPACE eurjchem-3 41 12 c c NOUN eurjchem-3 41 13     SPACE eurjchem-3 41 14 = = NOUN eurjchem-3 41 15     SPACE eurjchem-3 41 16 13.603(2 13.603(2 NOUN eurjchem-3 41 17 ) ) PUNCT eurjchem-3 41 18     SPACE eurjchem-3 42 1 å å PROPN eurjchem-3 42 2     SPACE eurjchem-3 42 3 = = NOUN eurjchem-3 42 4     SPACE eurjchem-3 42 5 99.773(4 99.773(4 NOUN eurjchem-3 42 6 ) ) PUNCT eurjchem-3 42 7 ° ° ADP eurjchem-3 42 8     SPACE eurjchem-3 42 9 volume volume NOUN eurjchem-3 42 10     SPACE eurjchem-3 42 11 3430.7(11 3430.7(11 NUM eurjchem-3 42 12 ) ) PUNCT eurjchem-3 42 13     SPACE eurjchem-3 42 14 å3 å3 PROPN eurjchem-3 42 15     SPACE eurjchem-3 42 16 z z PROPN eurjchem-3 42 17     SPACE eurjchem-3 42 18 8 8 NUM eurjchem-3 42 19     SPACE eurjchem-3 42 20 density density NOUN eurjchem-3 42 21     SPACE eurjchem-3 42 22 ( ( PUNCT eurjchem-3 42 23 calculated calculate VERB eurjchem-3 42 24 ) ) PUNCT eurjchem-3 42 25     SPACE eurjchem-3 42 26 1.345 1.345 NUM eurjchem-3 42 27     SPACE eurjchem-3 42 28 mg mg PROPN eurjchem-3 42 29 / / SYM eurjchem-3 42 30 m3 m3 PROPN eurjchem-3 42 31     SPACE eurjchem-3 42 32 absorption absorption NOUN eurjchem-3 42 33     SPACE eurjchem-3 42 34 coefficient coefficient NOUN eurjchem-3 42 35     SPACE eurjchem-3 42 36 0.201 0.201 NUM eurjchem-3 42 37     SPACE eurjchem-3 42 38 mm‐1 mm‐1 PROPN eurjchem-3 42 39     SPACE eurjchem-3 42 40 f(000 f(000 PROPN eurjchem-3 42 41 ) ) PUNCT eurjchem-3 42 42     SPACE eurjchem-3 42 43 1456 1456 NUM eurjchem-3 42 44     SPACE eurjchem-3 42 45 crystal crystal NOUN eurjchem-3 42 46     SPACE eurjchem-3 42 47 size size NOUN eurjchem-3 42 48     SPACE eurjchem-3 42 49 0.48 0.48 NUM eurjchem-3 42 50     SPACE eurjchem-3 42 51 x x NOUN eurjchem-3 42 52     SPACE eurjchem-3 42 53 0.11 0.11 NUM eurjchem-3 42 54     SPACE eurjchem-3 42 55 x x NOUN eurjchem-3 42 56     SPACE eurjchem-3 42 57 0.10 0.10 NUM eurjchem-3 42 58     SPACE eurjchem-3 42 59 mm3 mm3 ADJ eurjchem-3 42 60 theta theta NOUN eurjchem-3 42 61     SPACE eurjchem-3 42 62 range range NOUN eurjchem-3 42 63     SPACE eurjchem-3 42 64 for for ADP eurjchem-3 42 65     SPACE eurjchem-3 42 66 data datum NOUN eurjchem-3 42 67     SPACE eurjchem-3 42 68 collection collection NOUN eurjchem-3 42 69     SPACE eurjchem-3 42 70 1.76 1.76 NUM eurjchem-3 42 71     SPACE eurjchem-3 42 72 to to ADP eurjchem-3 42 73     SPACE eurjchem-3 42 74 27.88 27.88 NUM eurjchem-3 42 75 ° ° NUM eurjchem-3 42 76     SPACE eurjchem-3 42 77 index index NOUN eurjchem-3 42 78     SPACE eurjchem-3 42 79 ranges range VERB eurjchem-3 42 80     SPACE eurjchem-3 42 81 ‐14 ‐14 X eurjchem-3 42 82     SPACE eurjchem-3 42 83   NOUN eurjchem-3 42 84     SPACE eurjchem-3 42 85 h h NOUN eurjchem-3 42 86     SPACE eurjchem-3 42 87   NOUN eurjchem-3 42 88     SPACE eurjchem-3 42 89 14 14 NUM eurjchem-3 42 90     SPACE eurjchem-3 42 91 ‐29 ‐29 NOUN eurjchem-3 42 92     SPACE eurjchem-3 42 93   NOUN eurjchem-3 42 94     SPACE eurjchem-3 42 95 k k NOUN eurjchem-3 42 96     SPACE eurjchem-3 42 97   NOUN eurjchem-3 42 98     SPACE eurjchem-3 42 99 29 29 NUM eurjchem-3 42 100     SPACE eurjchem-3 42 101 ‐17 ‐17 NOUN eurjchem-3 42 102     SPACE eurjchem-3 42 103   NOUN eurjchem-3 42 104     SPACE eurjchem-3 42 105 l l NOUN eurjchem-3 42 106     SPACE eurjchem-3 42 107   NOUN eurjchem-3 42 108     SPACE eurjchem-3 42 109 17 17 NUM eurjchem-3 42 110     SPACE eurjchem-3 42 111 reflections reflection NOUN eurjchem-3 42 112     SPACE eurjchem-3 42 113 collected collect VERB eurjchem-3 42 114     SPACE eurjchem-3 42 115 32805 32805 NUM eurjchem-3 42 116     SPACE eurjchem-3 42 117 independent independent ADJ eurjchem-3 42 118     SPACE eurjchem-3 42 119 reflections reflection NOUN eurjchem-3 42 120     SPACE eurjchem-3 42 121 8175 8175 NUM eurjchem-3 42 122     SPACE eurjchem-3 43 1 [ [ X eurjchem-3 43 2 r(int r(int NOUN eurjchem-3 43 3 ) ) PUNCT eurjchem-3 43 4     SPACE eurjchem-3 43 5 = = NOUN eurjchem-3 43 6     SPACE eurjchem-3 43 7 0.0650 0.0650 NUM eurjchem-3 43 8 ] ] PUNCT eurjchem-3 43 9 completeness completeness NOUN eurjchem-3 43 10     SPACE eurjchem-3 43 11 to to ADP eurjchem-3 43 12     SPACE eurjchem-3 43 13 theta theta VERB eurjchem-3 43 14     SPACE eurjchem-3 43 15 = = NOUN eurjchem-3 43 16     SPACE eurjchem-3 43 17 27.88 27.88 NUM eurjchem-3 43 18 ° ° NOUN eurjchem-3 43 19     SPACE eurjchem-3 43 20 100.0 100.0 NUM eurjchem-3 43 21     SPACE eurjchem-3 43 22 % % NOUN eurjchem-3 43 23     SPACE eurjchem-3 43 24 absorption absorption NOUN eurjchem-3 43 25     SPACE eurjchem-3 43 26 correction correction NOUN eurjchem-3 43 27     SPACE eurjchem-3 43 28 semi‐empirical semi‐empirical NOUN eurjchem-3 43 29     SPACE eurjchem-3 43 30 from from ADP eurjchem-3 43 31     SPACE eurjchem-3 43 32 equivalents equivalent NOUN eurjchem-3 43 33 max max PROPN eurjchem-3 43 34 . . PUNCT eurjchem-3 43 35     SPACE eurjchem-3 43 36 and and CCONJ eurjchem-3 43 37     SPACE eurjchem-3 43 38 min min PROPN eurjchem-3 43 39 . . PROPN eurjchem-3 43 40     SPACE eurjchem-3 43 41 transmission transmission NOUN eurjchem-3 43 42     SPACE eurjchem-3 43 43 0.9801 0.9801 NUM eurjchem-3 43 44     SPACE eurjchem-3 43 45 and and CCONJ eurjchem-3 43 46     SPACE eurjchem-3 43 47 0.9095 0.9095 NUM eurjchem-3 43 48     SPACE eurjchem-3 43 49 refinement refinement NOUN eurjchem-3 43 50     SPACE eurjchem-3 43 51 method method NOUN eurjchem-3 43 52     SPACE eurjchem-3 43 53 full‐matrix full‐matrix NOUN eurjchem-3 43 54     SPACE eurjchem-3 43 55 least‐squares least‐square NOUN eurjchem-3 43 56     SPACE eurjchem-3 43 57 on on ADP eurjchem-3 43 58     SPACE eurjchem-3 43 59 f2 f2 PROPN eurjchem-3 43 60 data datum NOUN eurjchem-3 43 61     SPACE eurjchem-3 43 62 / / SYM eurjchem-3 43 63     SPACE eurjchem-3 43 64 restraints restraint NOUN eurjchem-3 43 65     SPACE eurjchem-3 43 66 / / SYM eurjchem-3 43 67     SPACE eurjchem-3 43 68 parameters parameter NOUN eurjchem-3 43 69     SPACE eurjchem-3 43 70 8175 8175 NUM eurjchem-3 43 71     SPACE eurjchem-3 43 72 / / SYM eurjchem-3 43 73     SPACE eurjchem-3 43 74 0 0 NUM eurjchem-3 43 75     SPACE eurjchem-3 43 76 / / SYM eurjchem-3 43 77     SPACE eurjchem-3 43 78 453 453 NUM eurjchem-3 43 79     SPACE eurjchem-3 43 80 goodness‐of‐fit goodness‐of‐fit NOUN eurjchem-3 43 81     SPACE eurjchem-3 43 82 on on ADP eurjchem-3 43 83     SPACE eurjchem-3 43 84 f2 f2 PROPN eurjchem-3 43 85     SPACE eurjchem-3 43 86 0.948 0.948 NUM eurjchem-3 43 87     SPACE eurjchem-3 43 88 final final ADJ eurjchem-3 43 89     SPACE eurjchem-3 43 90 r r NOUN eurjchem-3 43 91     SPACE eurjchem-3 43 92 indices index NOUN eurjchem-3 43 93     SPACE eurjchem-3 43 94 [ [ X eurjchem-3 43 95 i>2sigma(i i>2sigma(i NOUN eurjchem-3 43 96 ) ) PUNCT eurjchem-3 43 97 ] ] PUNCT eurjchem-3 43 98     SPACE eurjchem-3 43 99 r1 r1 X eurjchem-3 43 100     SPACE eurjchem-3 43 101 = = NOUN eurjchem-3 43 102     SPACE eurjchem-3 43 103 0.0562 0.0562 NUM eurjchem-3 43 104 , , PUNCT eurjchem-3 43 105     SPACE eurjchem-3 43 106 wr2 wr2 PROPN eurjchem-3 43 107     SPACE eurjchem-3 43 108 = = NOUN eurjchem-3 43 109     SPACE eurjchem-3 43 110 0.0759 0.0759 NUM eurjchem-3 43 111 r r NOUN eurjchem-3 43 112     SPACE eurjchem-3 43 113 indices index NOUN eurjchem-3 43 114     SPACE eurjchem-3 43 115 ( ( PUNCT eurjchem-3 43 116 all all DET eurjchem-3 43 117     SPACE eurjchem-3 43 118 data datum NOUN eurjchem-3 43 119 ) ) PUNCT eurjchem-3 43 120     SPACE eurjchem-3 43 121 r1 r1 PROPN eurjchem-3 43 122     SPACE eurjchem-3 43 123 = = NOUN eurjchem-3 43 124     SPACE eurjchem-3 43 125 0.1661 0.1661 NUM eurjchem-3 43 126 , , PUNCT eurjchem-3 43 127     SPACE eurjchem-3 43 128 wr2 wr2 PROPN eurjchem-3 43 129     SPACE eurjchem-3 43 130 = = PROPN eurjchem-3 43 131     SPACE eurjchem-3 43 132 0.0949 0.0949 NUM eurjchem-3 43 133 largest large ADJ eurjchem-3 43 134     SPACE eurjchem-3 43 135 diff diff NOUN eurjchem-3 43 136 . . PUNCT eurjchem-3 43 137     SPACE eurjchem-3 43 138 peak peak NOUN eurjchem-3 43 139     SPACE eurjchem-3 43 140 and and CCONJ eurjchem-3 43 141     SPACE eurjchem-3 43 142 hole hole NOUN eurjchem-3 43 143     SPACE eurjchem-3 43 144 0.274 0.274 NUM eurjchem-3 43 145     SPACE eurjchem-3 43 146 and and CCONJ eurjchem-3 43 147     SPACE eurjchem-3 43 148 ‐0.317 ‐0.317 NOUN eurjchem-3 43 149     SPACE eurjchem-3 43 150 e.å‐3 e.å‐3 PROPN eurjchem-3 43 151     SPACE eurjchem-3 43 152 2.3 2.3 NUM eurjchem-3 43 153 . . PUNCT eurjchem-3 43 154     SPACE eurjchem-3 43 155 calculation calculation NOUN eurjchem-3 43 156     SPACE eurjchem-3 43 157 details detail NOUN eurjchem-3 43 158         SPACE eurjchem-3 43 159 the the DET eurjchem-3 43 160     SPACE eurjchem-3 43 161 conformation conformation NOUN eurjchem-3 43 162     SPACE eurjchem-3 43 163 analysis analysis NOUN eurjchem-3 43 164     SPACE eurjchem-3 43 165 and and CCONJ eurjchem-3 43 166     SPACE eurjchem-3 43 167 structural structural ADJ eurjchem-3 43 168     SPACE eurjchem-3 43 169 stability stability NOUN eurjchem-3 43 170     SPACE eurjchem-3 43 171 of of ADP eurjchem-3 43 172     SPACE eurjchem-3 43 173 the the DET eurjchem-3 43 174     SPACE eurjchem-3 43 175 optimized optimized ADJ eurjchem-3 43 176     SPACE eurjchem-3 43 177 geometry geometry NOUN eurjchem-3 43 178     SPACE eurjchem-3 43 179 of of ADP eurjchem-3 43 180     SPACE eurjchem-3 43 181 the the DET eurjchem-3 43 182     SPACE eurjchem-3 43 183 title title NOUN eurjchem-3 43 184     SPACE eurjchem-3 43 185 compound compound NOUN eurjchem-3 43 186     SPACE eurjchem-3 43 187 studies study NOUN eurjchem-3 43 188     SPACE eurjchem-3 43 189 was be AUX eurjchem-3 43 190     SPACE eurjchem-3 43 191 performed perform VERB eurjchem-3 43 192     SPACE eurjchem-3 43 193 by by ADP eurjchem-3 43 194     SPACE eurjchem-3 43 195 spartan spartan PROPN eurjchem-3 43 196     SPACE eurjchem-3 43 197 06 06 NUM eurjchem-3 43 198     SPACE eurjchem-3 43 199 program program NOUN eurjchem-3 43 200     SPACE eurjchem-3 43 201 package package NOUN eurjchem-3 43 202     SPACE eurjchem-3 43 203 on on ADP eurjchem-3 43 204     SPACE eurjchem-3 43 205 a a DET eurjchem-3 43 206     SPACE eurjchem-3 43 207 double double ADJ eurjchem-3 43 208     SPACE eurjchem-3 43 209 xeon/3.2 xeon/3.2 NOUN eurjchem-3 43 210     SPACE eurjchem-3 43 211 ghz ghz NOUN eurjchem-3 43 212     SPACE eurjchem-3 43 213 processor processor NOUN eurjchem-3 43 214     SPACE eurjchem-3 43 215 with with ADP eurjchem-3 43 216     SPACE eurjchem-3 43 217 8 8 NUM eurjchem-3 43 218     SPACE eurjchem-3 43 219 gb gb ADV eurjchem-3 43 220     SPACE eurjchem-3 43 221 ram ram NOUN eurjchem-3 43 222     SPACE eurjchem-3 43 223 [ [ X eurjchem-3 43 224 30 30 NUM eurjchem-3 43 225 ] ] PUNCT eurjchem-3 43 226 . . PUNCT eurjchem-3 43 227     SPACE eurjchem-3 44 1 the the DET eurjchem-3 44 2     SPACE eurjchem-3 44 3 molecular molecular ADJ eurjchem-3 44 4     SPACE eurjchem-3 44 5 structure structure NOUN eurjchem-3 44 6     SPACE eurjchem-3 44 7 of of ADP eurjchem-3 44 8     SPACE eurjchem-3 44 9 the the DET eurjchem-3 44 10     SPACE eurjchem-3 44 11 title title NOUN eurjchem-3 44 12     SPACE eurjchem-3 44 13 compound compound NOUN eurjchem-3 44 14 , , PUNCT eurjchem-3 44 15     SPACE eurjchem-3 44 16 in in ADP eurjchem-3 44 17     SPACE eurjchem-3 44 18 the the DET eurjchem-3 44 19     SPACE eurjchem-3 44 20 ground ground NOUN eurjchem-3 44 21     SPACE eurjchem-3 44 22 state state NOUN eurjchem-3 44 23 , , PUNCT eurjchem-3 44 24     SPACE eurjchem-3 44 25 are be AUX eurjchem-3 44 26     SPACE eurjchem-3 44 27 optimized optimize VERB eurjchem-3 44 28     SPACE eurjchem-3 44 29 by by ADP eurjchem-3 44 30     SPACE eurjchem-3 44 31 using use VERB eurjchem-3 44 32     SPACE eurjchem-3 44 33 hf hf NOUN eurjchem-3 44 34 , , PUNCT eurjchem-3 44 35     SPACE eurjchem-3 44 36 blyp blyp ADJ eurjchem-3 44 37 , , PUNCT eurjchem-3 44 38     SPACE eurjchem-3 44 39 and and CCONJ eurjchem-3 44 40     SPACE eurjchem-3 44 41 b3lyp b3lyp NOUN eurjchem-3 44 42     SPACE eurjchem-3 44 43 methods method NOUN eurjchem-3 44 44     SPACE eurjchem-3 44 45 with with ADP eurjchem-3 44 46     SPACE eurjchem-3 44 47 the the DET eurjchem-3 44 48     SPACE eurjchem-3 44 49 standard standard NOUN eurjchem-3 44 50     SPACE eurjchem-3 44 51 6‐31 6‐31 NUM eurjchem-3 44 52 g g NOUN eurjchem-3 44 53 * * NOUN eurjchem-3 44 54     SPACE eurjchem-3 44 55 basis basis NOUN eurjchem-3 44 56     SPACE eurjchem-3 44 57 set set NOUN eurjchem-3 44 58 . . PUNCT eurjchem-3 44 59           SPACE eurjchem-3 45 1 3 3 NUM eurjchem-3 45 2 . . PUNCT eurjchem-3 45 3     SPACE eurjchem-3 45 4 results result VERB eurjchem-3 45 5     SPACE eurjchem-3 45 6 and and CCONJ eurjchem-3 45 7     SPACE eurjchem-3 45 8 discussion discussion NOUN eurjchem-3 45 9           SPACE eurjchem-3 45 10 the the DET eurjchem-3 45 11     SPACE eurjchem-3 45 12 synthesis synthesis NOUN eurjchem-3 45 13     SPACE eurjchem-3 45 14 involves involve VERB eurjchem-3 45 15     SPACE eurjchem-3 45 16 the the DET eurjchem-3 45 17     SPACE eurjchem-3 45 18 reaction reaction NOUN eurjchem-3 45 19     SPACE eurjchem-3 45 20 of of ADP eurjchem-3 45 21     SPACE eurjchem-3 45 22 a a DET eurjchem-3 45 23     SPACE eurjchem-3 45 24 biphenyl‐4‐ biphenyl‐4‐ NOUN eurjchem-3 45 25 carbonyl carbonyl NOUN eurjchem-3 45 26     SPACE eurjchem-3 45 27 chloride chloride NOUN eurjchem-3 45 28     SPACE eurjchem-3 45 29 with with ADP eurjchem-3 45 30     SPACE eurjchem-3 45 31 potassium potassium NOUN eurjchem-3 45 32     SPACE eurjchem-3 45 33 thiocyanate thiocyanate NOUN eurjchem-3 45 34     SPACE eurjchem-3 45 35 in in ADP eurjchem-3 45 36     SPACE eurjchem-3 45 37 acetone acetone NOUN eurjchem-3 45 38     SPACE eurjchem-3 45 39 followed follow VERB eurjchem-3 45 40     SPACE eurjchem-3 45 41 by by ADP eurjchem-3 45 42     SPACE eurjchem-3 45 43 condensation condensation NOUN eurjchem-3 45 44     SPACE eurjchem-3 45 45 of of ADP eurjchem-3 45 46     SPACE eurjchem-3 45 47 the the DET eurjchem-3 45 48     SPACE eurjchem-3 45 49 resulting result VERB eurjchem-3 45 50     SPACE eurjchem-3 45 51 biphenyl‐4‐carbonyl biphenyl‐4‐carbonyl PROPN eurjchem-3 45 52     SPACE eurjchem-3 45 53 isothiocyanate isothiocyanate NOUN eurjchem-3 45 54     SPACE eurjchem-3 45 55 with with ADP eurjchem-3 45 56     SPACE eurjchem-3 45 57 a a DET eurjchem-3 45 58     SPACE eurjchem-3 45 59 6‐methylpyridin‐2‐amine 6‐methylpyridin‐2‐amine NOUN eurjchem-3 45 60     SPACE eurjchem-3 45 61 ( ( PUNCT eurjchem-3 45 62 scheme scheme NOUN eurjchem-3 45 63     SPACE eurjchem-3 45 64 1 1 NUM eurjchem-3 45 65 ) ) PUNCT eurjchem-3 45 66 . . PUNCT eurjchem-3 45 67     SPACE eurjchem-3 46 1 the the DET eurjchem-3 46 2     SPACE eurjchem-3 46 3 compound compound NOUN eurjchem-3 46 4     SPACE eurjchem-3 46 5 were be AUX eurjchem-3 46 6     SPACE eurjchem-3 46 7 purified purify VERB eurjchem-3 46 8     SPACE eurjchem-3 46 9 by by ADP eurjchem-3 46 10     SPACE eurjchem-3 46 11 re‐crystallization re‐crystallization NOUN eurjchem-3 46 12     SPACE eurjchem-3 46 13 from from ADP eurjchem-3 46 14     SPACE eurjchem-3 46 15 an an DET eurjchem-3 46 16     SPACE eurjchem-3 46 17 ethanol ethanol NOUN eurjchem-3 46 18 : : PUNCT eurjchem-3 46 19 dichloromethane dichloromethane NOUN eurjchem-3 46 20     SPACE eurjchem-3 46 21 mixture mixture NOUN eurjchem-3 46 22     SPACE eurjchem-3 46 23 ( ( PUNCT eurjchem-3 46 24 1:2 1:2 NUM eurjchem-3 46 25 ) ) PUNCT eurjchem-3 46 26     SPACE eurjchem-3 46 27 and and CCONJ eurjchem-3 46 28     SPACE eurjchem-3 46 29 characterized characterize VERB eurjchem-3 46 30     SPACE eurjchem-3 46 31 by by ADP eurjchem-3 46 32     SPACE eurjchem-3 46 33 elemental elemental ADJ eurjchem-3 46 34     SPACE eurjchem-3 46 35 analysis analysis NOUN eurjchem-3 46 36 , , PUNCT eurjchem-3 46 37     SPACE eurjchem-3 46 38 nmr nmr NOUN eurjchem-3 46 39     SPACE eurjchem-3 46 40 and and CCONJ eurjchem-3 46 41     SPACE eurjchem-3 46 42 ft‐ir ft‐ir NOUN eurjchem-3 46 43     SPACE eurjchem-3 46 44 methods method NOUN eurjchem-3 46 45 . . PUNCT eurjchem-3 46 46     SPACE eurjchem-3 47 1 the the DET eurjchem-3 47 2     SPACE eurjchem-3 47 3 analytical analytical ADJ eurjchem-3 47 4     SPACE eurjchem-3 47 5 data datum NOUN eurjchem-3 47 6     SPACE eurjchem-3 47 7 is be AUX eurjchem-3 47 8     SPACE eurjchem-3 47 9 consistent consistent ADJ eurjchem-3 47 10     SPACE eurjchem-3 47 11 with with ADP eurjchem-3 47 12     SPACE eurjchem-3 47 13 the the DET eurjchem-3 47 14     SPACE eurjchem-3 47 15 proposed propose VERB eurjchem-3 47 16     SPACE eurjchem-3 47 17 structure structure NOUN eurjchem-3 47 18     SPACE eurjchem-3 47 19 given give VERB eurjchem-3 47 20     SPACE eurjchem-3 47 21 in in ADP eurjchem-3 47 22     SPACE eurjchem-3 47 23 scheme scheme NOUN eurjchem-3 47 24     SPACE eurjchem-3 47 25 1 1 NUM eurjchem-3 47 26 . . PUNCT eurjchem-3 47 27     SPACE eurjchem-3 47 28 the the DET eurjchem-3 47 29     SPACE eurjchem-3 47 30 molecular molecular ADJ eurjchem-3 47 31     SPACE eurjchem-3 47 32 structure structure NOUN eurjchem-3 47 33     SPACE eurjchem-3 47 34 and and CCONJ eurjchem-3 47 35     SPACE eurjchem-3 47 36 unit unit NOUN eurjchem-3 47 37     SPACE eurjchem-3 47 38 cell cell NOUN eurjchem-3 47 39     SPACE eurjchem-3 47 40 diagram diagram NOUN eurjchem-3 47 41     SPACE eurjchem-3 47 42 of of ADP eurjchem-3 47 43     SPACE eurjchem-3 47 44 the the DET eurjchem-3 47 45     SPACE eurjchem-3 47 46 title title NOUN eurjchem-3 47 47     SPACE eurjchem-3 47 48 compound compound NOUN eurjchem-3 47 49     SPACE eurjchem-3 47 50 is be AUX eurjchem-3 47 51     SPACE eurjchem-3 47 52 shown show VERB eurjchem-3 47 53     SPACE eurjchem-3 47 54 in in ADP eurjchem-3 47 55     SPACE eurjchem-3 47 56 figure figure NOUN eurjchem-3 47 57     SPACE eurjchem-3 47 58 1 1 NUM eurjchem-3 47 59     SPACE eurjchem-3 47 60 and and CCONJ eurjchem-3 47 61     SPACE eurjchem-3 47 62 2 2 NUM eurjchem-3 47 63 , , PUNCT eurjchem-3 47 64     SPACE eurjchem-3 47 65 respectively respectively ADV eurjchem-3 47 66 , , PUNCT eurjchem-3 47 67     SPACE eurjchem-3 47 68 and and CCONJ eurjchem-3 47 69     SPACE eurjchem-3 47 70 selected select VERB eurjchem-3 47 71     SPACE eurjchem-3 47 72 bond bond NOUN eurjchem-3 47 73     SPACE eurjchem-3 47 74 lengths length NOUN eurjchem-3 47 75     SPACE eurjchem-3 47 76 and and CCONJ eurjchem-3 47 77     SPACE eurjchem-3 47 78 angles angle NOUN eurjchem-3 47 79     SPACE eurjchem-3 47 80 are be AUX eurjchem-3 47 81     SPACE eurjchem-3 47 82 given give VERB eurjchem-3 47 83     SPACE eurjchem-3 47 84 in in ADP eurjchem-3 47 85     SPACE eurjchem-3 47 86 table table NOUN eurjchem-3 47 87     SPACE eurjchem-3 47 88 2 2 NUM eurjchem-3 47 89     SPACE eurjchem-3 47 90 and and CCONJ eurjchem-3 47 91     SPACE eurjchem-3 47 92 3 3 NUM eurjchem-3 47 93 , , PUNCT eurjchem-3 47 94     SPACE eurjchem-3 47 95 respectively respectively ADV eurjchem-3 47 96 . . PUNCT eurjchem-3 47 97             SPACE eurjchem-3 47 98 figure figure NOUN eurjchem-3 47 99     SPACE eurjchem-3 47 100 1 1 NUM eurjchem-3 47 101 . . PUNCT eurjchem-3 48 1 the the DET eurjchem-3 48 2     SPACE eurjchem-3 48 3 molecular molecular ADJ eurjchem-3 48 4     SPACE eurjchem-3 48 5 structure structure NOUN eurjchem-3 48 6     SPACE eurjchem-3 48 7 of of ADP eurjchem-3 48 8     SPACE eurjchem-3 48 9 the the DET eurjchem-3 48 10     SPACE eurjchem-3 48 11 title title NOUN eurjchem-3 48 12     SPACE eurjchem-3 48 13 compound compound NOUN eurjchem-3 48 14 , , PUNCT eurjchem-3 48 15     SPACE eurjchem-3 48 16 showing show VERB eurjchem-3 48 17     SPACE eurjchem-3 48 18 the the DET eurjchem-3 48 19     SPACE eurjchem-3 48 20 atom‐numbering atom‐numbere VERB eurjchem-3 48 21     SPACE eurjchem-3 48 22 scheme scheme NOUN eurjchem-3 48 23     SPACE eurjchem-3 48 24 and and CCONJ eurjchem-3 48 25     SPACE eurjchem-3 48 26 displacement displacement NOUN eurjchem-3 48 27     SPACE eurjchem-3 48 28 ellipsoids ellipsoid NOUN eurjchem-3 48 29     SPACE eurjchem-3 48 30 drawn draw VERB eurjchem-3 48 31     SPACE eurjchem-3 48 32 at at ADP eurjchem-3 48 33     SPACE eurjchem-3 48 34 the the DET eurjchem-3 48 35     SPACE eurjchem-3 48 36 50 50 NUM eurjchem-3 48 37 % % NOUN eurjchem-3 48 38     SPACE eurjchem-3 48 39 probability probability NOUN eurjchem-3 48 40     SPACE eurjchem-3 48 41 level level NOUN eurjchem-3 48 42 . . PUNCT eurjchem-3 48 43     SPACE eurjchem-3 48 44 hydrogen hydrogen NOUN eurjchem-3 48 45     SPACE eurjchem-3 48 46 bonds bond NOUN eurjchem-3 48 47     SPACE eurjchem-3 48 48 are be AUX eurjchem-3 48 49     SPACE eurjchem-3 48 50 shown show VERB eurjchem-3 48 51     SPACE eurjchem-3 48 52 as as SCONJ eurjchem-3 48 53     SPACE eurjchem-3 48 54 dashed dash VERB eurjchem-3 48 55     SPACE eurjchem-3 48 56 lines line NOUN eurjchem-3 48 57 . . PUNCT eurjchem-3 48 58         SPACE eurjchem-3 49 1 the the DET eurjchem-3 49 2     SPACE eurjchem-3 49 3 bond bond NOUN eurjchem-3 49 4     SPACE eurjchem-3 49 5 lengths length NOUN eurjchem-3 49 6     SPACE eurjchem-3 49 7 are be AUX eurjchem-3 49 8     SPACE eurjchem-3 49 9 in in ADP eurjchem-3 49 10     SPACE eurjchem-3 49 11 normal normal ADJ eurjchem-3 49 12     SPACE eurjchem-3 49 13 ranges range NOUN eurjchem-3 49 14     SPACE eurjchem-3 49 15 for for ADP eurjchem-3 49 16     SPACE eurjchem-3 49 17 the the DET eurjchem-3 49 18     SPACE eurjchem-3 49 19 title title NOUN eurjchem-3 49 20     SPACE eurjchem-3 49 21 compound compound NOUN eurjchem-3 49 22     SPACE eurjchem-3 49 23 [ [ X eurjchem-3 49 24 31,32 31,32 NUM eurjchem-3 49 25 ] ] PUNCT eurjchem-3 49 26 . . PUNCT eurjchem-3 49 27     SPACE eurjchem-3 50 1 the the DET eurjchem-3 50 2     SPACE eurjchem-3 50 3 asymmetric asymmetric ADJ eurjchem-3 50 4     SPACE eurjchem-3 50 5 unit unit NOUN eurjchem-3 50 6     SPACE eurjchem-3 50 7 of of ADP eurjchem-3 50 8     SPACE eurjchem-3 50 9 the the DET eurjchem-3 50 10     SPACE eurjchem-3 50 11 title title NOUN eurjchem-3 50 12     SPACE eurjchem-3 50 13 compound compound NOUN eurjchem-3 50 14     SPACE eurjchem-3 50 15 contains contain VERB eurjchem-3 50 16     SPACE eurjchem-3 50 17 two two NUM eurjchem-3 50 18     SPACE eurjchem-3 50 19 crystallographically crystallographically ADV eurjchem-3 50 20     SPACE eurjchem-3 50 21 independent independent ADJ eurjchem-3 50 22     SPACE eurjchem-3 50 23 molecules molecule NOUN eurjchem-3 50 24     SPACE eurjchem-3 50 25 a a DET eurjchem-3 50 26     SPACE eurjchem-3 50 27 ( ( PUNCT eurjchem-3 50 28 atom atom NOUN eurjchem-3 50 29     SPACE eurjchem-3 50 30 numbering numbering NOUN eurjchem-3 50 31     SPACE eurjchem-3 50 32 1xx 1xx NOUN eurjchem-3 50 33 ) ) PUNCT eurjchem-3 50 34     SPACE eurjchem-3 50 35 and and CCONJ eurjchem-3 50 36     SPACE eurjchem-3 50 37 b b NOUN eurjchem-3 50 38     SPACE eurjchem-3 50 39 ( ( PUNCT eurjchem-3 50 40 2xx 2xx NOUN eurjchem-3 50 41 ) ) PUNCT eurjchem-3 50 42 . . PUNCT eurjchem-3 50 43     SPACE eurjchem-3 51 1 there there PRON eurjchem-3 51 2     SPACE eurjchem-3 51 3 is be AUX eurjchem-3 51 4     SPACE eurjchem-3 51 5 very very ADV eurjchem-3 51 6     SPACE eurjchem-3 51 7 little little ADJ eurjchem-3 51 8     SPACE eurjchem-3 51 9 difference difference NOUN eurjchem-3 51 10     SPACE eurjchem-3 51 11 between between ADP eurjchem-3 51 12     SPACE eurjchem-3 51 13 the the DET eurjchem-3 51 14     SPACE eurjchem-3 51 15 bond bond NOUN eurjchem-3 51 16     SPACE eurjchem-3 51 17 lengths length NOUN eurjchem-3 51 18     SPACE eurjchem-3 51 19 and and CCONJ eurjchem-3 51 20     SPACE eurjchem-3 51 21 angles angle NOUN eurjchem-3 51 22     SPACE eurjchem-3 51 23 of of ADP eurjchem-3 51 24     SPACE eurjchem-3 51 25 these these DET eurjchem-3 51 26     SPACE eurjchem-3 51 27 molecules molecule NOUN eurjchem-3 51 28 . . PUNCT eurjchem-3 51 29     SPACE eurjchem-3 52 1 the the DET eurjchem-3 52 2     SPACE eurjchem-3 52 3 bond bond NOUN eurjchem-3 52 4     SPACE eurjchem-3 52 5 lengths length NOUN eurjchem-3 52 6     SPACE eurjchem-3 52 7 and and CCONJ eurjchem-3 52 8     SPACE eurjchem-3 52 9 angles angle NOUN eurjchem-3 52 10     SPACE eurjchem-3 52 11 in in ADP eurjchem-3 52 12     SPACE eurjchem-3 52 13 the the DET eurjchem-3 52 14     SPACE eurjchem-3 52 15 thiourea thiourea NOUN eurjchem-3 52 16     SPACE eurjchem-3 52 17 moiety moiety NOUN eurjchem-3 52 18     SPACE eurjchem-3 52 19 are be AUX eurjchem-3 52 20     SPACE eurjchem-3 52 21 typical typical ADJ eurjchem-3 52 22     SPACE eurjchem-3 52 23 for for ADP eurjchem-3 52 24     SPACE eurjchem-3 52 25 thiourea thiourea NOUN eurjchem-3 52 26     SPACE eurjchem-3 52 27 derivatives derivative NOUN eurjchem-3 52 28 ; ; PUNCT eurjchem-3 52 29     SPACE eurjchem-3 52 30 the the DET eurjchem-3 52 31     SPACE eurjchem-3 52 32 c107‐s101 c107‐s101 PROPN eurjchem-3 52 33 , , PUNCT eurjchem-3 52 34     SPACE eurjchem-3 52 35 c207‐s201 c207‐s201 PROPN eurjchem-3 52 36 , , PUNCT eurjchem-3 52 37     SPACE eurjchem-3 52 38 c108‐o101 c108‐o101 PROPN eurjchem-3 52 39     SPACE eurjchem-3 52 40 and and CCONJ eurjchem-3 52 41     SPACE eurjchem-3 52 42 c208‐o201 c208‐o201 PROPN eurjchem-3 52 43     SPACE eurjchem-3 52 44 bonds bond NOUN eurjchem-3 52 45     SPACE eurjchem-3 52 46 both both PRON eurjchem-3 52 47     SPACE eurjchem-3 52 48 show show VERB eurjchem-3 52 49     SPACE eurjchem-3 52 50 a a DET eurjchem-3 52 51     SPACE eurjchem-3 52 52 typical typical ADJ eurjchem-3 52 53     SPACE eurjchem-3 52 54 double‐ double‐ NOUN eurjchem-3 52 55 bond bond NOUN eurjchem-3 52 56     SPACE eurjchem-3 52 57 character character NOUN eurjchem-3 52 58     SPACE eurjchem-3 52 59 with with ADP eurjchem-3 52 60     SPACE eurjchem-3 52 61 1.654(3 1.654(3 NUM eurjchem-3 52 62 ) ) PUNCT eurjchem-3 52 63 , , PUNCT eurjchem-3 52 64     SPACE eurjchem-3 52 65 1.652(3 1.652(3 NUM eurjchem-3 52 66 ) ) PUNCT eurjchem-3 52 67 , , PUNCT eurjchem-3 52 68     SPACE eurjchem-3 52 69 1.221(3 1.221(3 NUM eurjchem-3 52 70 ) ) PUNCT eurjchem-3 52 71     SPACE eurjchem-3 52 72 and and CCONJ eurjchem-3 52 73     SPACE eurjchem-3 52 74 1.214(3 1.214(3 NUM eurjchem-3 52 75 ) ) PUNCT eurjchem-3 52 76     SPACE eurjchem-3 52 77 å å PROPN eurjchem-3 52 78 , , PUNCT eurjchem-3 52 79     SPACE eurjchem-3 52 80 respectively respectively ADV eurjchem-3 52 81 . . PUNCT eurjchem-3 52 82     SPACE eurjchem-3 52 83 the the DET eurjchem-3 52 84     SPACE eurjchem-3 52 85 short short ADJ eurjchem-3 52 86     SPACE eurjchem-3 52 87 bond bond NOUN eurjchem-3 52 88     SPACE eurjchem-3 52 89 lengths length NOUN eurjchem-3 52 90     SPACE eurjchem-3 52 91 of of ADP eurjchem-3 52 92     SPACE eurjchem-3 52 93 the the DET eurjchem-3 52 94     SPACE eurjchem-3 52 95 n102‐c107 n102‐c107 PROPN eurjchem-3 52 96 , , PUNCT eurjchem-3 52 97     SPACE eurjchem-3 52 98 1.335(3 1.335(3 NUM eurjchem-3 52 99 ) ) PUNCT eurjchem-3 52 100 ; ; PUNCT eurjchem-3 52 101     SPACE eurjchem-3 52 102 n103‐c107 n103‐c107 PROPN eurjchem-3 52 103 , , PUNCT eurjchem-3 52 104     SPACE eurjchem-3 52 105 1.396(3 1.396(3 NUM eurjchem-3 52 106 ) ) PUNCT eurjchem-3 52 107 , , PUNCT eurjchem-3 52 108     SPACE eurjchem-3 52 109 n103‐c108 n103‐c108 PROPN eurjchem-3 52 110 , , PUNCT eurjchem-3 52 111     SPACE eurjchem-3 52 112 1.382(3 1.382(3 NUM eurjchem-3 52 113 ) ) PUNCT eurjchem-3 52 114 , , PUNCT eurjchem-3 52 115     SPACE eurjchem-3 52 116 n202‐ n202‐ ADV eurjchem-3 52 117 c207 c207 NUM eurjchem-3 52 118 , , PUNCT eurjchem-3 52 119     SPACE eurjchem-3 52 120 1.333(3 1.333(3 NUM eurjchem-3 52 121 ) ) PUNCT eurjchem-3 52 122 ; ; PUNCT eurjchem-3 52 123     SPACE eurjchem-3 52 124 n203‐c207 n203‐c207 NOUN eurjchem-3 52 125 , , PUNCT eurjchem-3 52 126     SPACE eurjchem-3 52 127 1.395(3 1.395(3 NUM eurjchem-3 52 128 ) ) PUNCT eurjchem-3 52 129 , , PUNCT eurjchem-3 52 130     SPACE eurjchem-3 52 131 and and CCONJ eurjchem-3 52 132     SPACE eurjchem-3 52 133 n203‐c208 n203‐c208 PROPN eurjchem-3 52 134 , , PUNCT eurjchem-3 52 135     SPACE eurjchem-3 52 136 1.387(3 1.387(3 NUM eurjchem-3 52 137 ) ) PUNCT eurjchem-3 52 138     SPACE eurjchem-3 53 1 å å PROPN eurjchem-3 53 2     SPACE eurjchem-3 53 3 bonds bond NOUN eurjchem-3 53 4     SPACE eurjchem-3 53 5 indicate indicate VERB eurjchem-3 53 6     SPACE eurjchem-3 53 7 that that SCONJ eurjchem-3 53 8     SPACE eurjchem-3 53 9 partial partial ADJ eurjchem-3 53 10     SPACE eurjchem-3 53 11 double double ADJ eurjchem-3 53 12     SPACE eurjchem-3 53 13 bond bond NOUN eurjchem-3 53 14     SPACE eurjchem-3 53 15 character character NOUN eurjchem-3 53 16     SPACE eurjchem-3 53 17 in in ADP eurjchem-3 53 18     SPACE eurjchem-3 53 19 this this DET eurjchem-3 53 20     SPACE eurjchem-3 53 21 fragment fragment NOUN eurjchem-3 53 22 . . PUNCT eurjchem-3 53 23     SPACE eurjchem-3 54 1 these these DET eurjchem-3 54 2     SPACE eurjchem-3 54 3 results result NOUN eurjchem-3 54 4     SPACE eurjchem-3 54 5 can can AUX eurjchem-3 54 6     SPACE eurjchem-3 54 7 be be AUX eurjchem-3 54 8     SPACE eurjchem-3 54 9 explained explain VERB eurjchem-3 54 10     SPACE eurjchem-3 54 11 by by ADP eurjchem-3 54 12     SPACE eurjchem-3 54 13 the the DET eurjchem-3 54 14     SPACE eurjchem-3 54 15 existence existence NOUN eurjchem-3 54 16     SPACE eurjchem-3 54 17 of of ADP eurjchem-3 54 18     SPACE eurjchem-3 54 19 resonance resonance NOUN eurjchem-3 54 20     SPACE eurjchem-3 54 21 in in ADP eurjchem-3 54 22     SPACE eurjchem-3 54 23 this this DET eurjchem-3 54 24     SPACE eurjchem-3 54 25 part part NOUN eurjchem-3 54 26     SPACE eurjchem-3 54 27 of of ADP eurjchem-3 54 28     SPACE eurjchem-3 54 29 the the DET eurjchem-3 54 30     SPACE eurjchem-3 54 31 molecule molecule NOUN eurjchem-3 54 32 . . PUNCT eurjchem-3 54 33     SPACE eurjchem-3 55 1 the the DET eurjchem-3 55 2     SPACE eurjchem-3 55 3 other other ADJ eurjchem-3 55 4     SPACE eurjchem-3 55 5 c‐n c‐n NOUN eurjchem-3 55 6     SPACE eurjchem-3 55 7 bond bond NOUN eurjchem-3 55 8     SPACE eurjchem-3 55 9 length length NOUN eurjchem-3 55 10     SPACE eurjchem-3 55 11 is be AUX eurjchem-3 55 12     SPACE eurjchem-3 55 13 of of ADP eurjchem-3 55 14     SPACE eurjchem-3 55 15 expected expect VERB eurjchem-3 55 16     SPACE eurjchem-3 55 17 range range NOUN eurjchem-3 55 18 . . PUNCT eurjchem-3 55 19     SPACE eurjchem-3 56 1 the the DET eurjchem-3 56 2     SPACE eurjchem-3 56 3 torsion torsion NOUN eurjchem-3 56 4     SPACE eurjchem-3 56 5 angles angle NOUN eurjchem-3 56 6     SPACE eurjchem-3 56 7 of of ADP eurjchem-3 56 8     SPACE eurjchem-3 56 9 c108‐n103‐c107‐n102 c108‐n103‐c107‐n102 NOUN eurjchem-3 56 10     SPACE eurjchem-3 56 11 and and CCONJ eurjchem-3 56 12     SPACE eurjchem-3 56 13 c208‐ c208‐ PROPN eurjchem-3 56 14 n203‐c207‐n202 n203‐c207‐n202 NOUN eurjchem-3 56 15     SPACE eurjchem-3 56 16 are be AUX eurjchem-3 56 17     SPACE eurjchem-3 56 18 ‐0.1(4 ‐0.1(4 X eurjchem-3 56 19 ) ) PUNCT eurjchem-3 56 20     SPACE eurjchem-3 56 21 and and CCONJ eurjchem-3 56 22     SPACE eurjchem-3 56 23 8.1(4)o 8.1(4)o NOUN eurjchem-3 56 24 , , PUNCT eurjchem-3 56 25     SPACE eurjchem-3 56 26 respectively respectively ADV eurjchem-3 56 27 . . PUNCT eurjchem-3 56 28     SPACE eurjchem-3 56 29 the the DET eurjchem-3 56 30     SPACE eurjchem-3 56 31 difference difference NOUN eurjchem-3 56 32     SPACE eurjchem-3 56 33 in in ADP eurjchem-3 56 34     SPACE eurjchem-3 56 35 the the DET eurjchem-3 56 36     SPACE eurjchem-3 56 37 torsion torsion NOUN eurjchem-3 56 38     SPACE eurjchem-3 56 39 angles angle NOUN eurjchem-3 56 40     SPACE eurjchem-3 56 41 can can AUX eurjchem-3 56 42     SPACE eurjchem-3 56 43 be be AUX eurjchem-3 56 44     SPACE eurjchem-3 56 45 attributed attribute VERB eurjchem-3 56 46     SPACE eurjchem-3 56 47 to to ADP eurjchem-3 56 48     SPACE eurjchem-3 56 49 the the DET eurjchem-3 56 50     SPACE eurjchem-3 56 51 different different ADJ eurjchem-3 56 52     SPACE eurjchem-3 56 53 conformations conformation NOUN eurjchem-3 56 54     SPACE eurjchem-3 56 55 of of ADP eurjchem-3 56 56     SPACE eurjchem-3 56 57 the the DET eurjchem-3 56 58     SPACE eurjchem-3 56 59 two two NUM eurjchem-3 56 60     SPACE eurjchem-3 56 61 independent independent ADJ eurjchem-3 56 62     SPACE eurjchem-3 56 63 molecules molecule NOUN eurjchem-3 56 64 . . PUNCT eurjchem-3 56 65     SPACE eurjchem-3 56 66 also also ADV eurjchem-3 56 67 , , PUNCT eurjchem-3 56 68     SPACE eurjchem-3 56 69 each each PRON eurjchem-3 56 70     SPACE eurjchem-3 56 71 of of ADP eurjchem-3 56 72     SPACE eurjchem-3 56 73 the the DET eurjchem-3 56 74     SPACE eurjchem-3 56 75 molecular molecular ADJ eurjchem-3 56 76     SPACE eurjchem-3 56 77 conformations conformation NOUN eurjchem-3 56 78     SPACE eurjchem-3 56 79 are be AUX eurjchem-3 56 80     SPACE eurjchem-3 56 81 stabilized stabilize VERB eurjchem-3 56 82     SPACE eurjchem-3 56 83 by by ADP eurjchem-3 56 84     SPACE eurjchem-3 56 85 an an DET eurjchem-3 56 86     SPACE eurjchem-3 56 87 intramolecular intramolecular ADJ eurjchem-3 56 88     SPACE eurjchem-3 56 89 n‐h•••o n‐h•••o ADJ eurjchem-3 56 90     SPACE eurjchem-3 56 91 hydrogen hydrogen NOUN eurjchem-3 56 92     SPACE eurjchem-3 56 93 bonding bonding NOUN eurjchem-3 56 94     SPACE eurjchem-3 56 95 interaction interaction NOUN eurjchem-3 56 96     SPACE eurjchem-3 56 97 ( ( PUNCT eurjchem-3 56 98 table table NOUN eurjchem-3 56 99     SPACE eurjchem-3 56 100 4 4 NUM eurjchem-3 56 101 ) ) PUNCT eurjchem-3 56 102 , , PUNCT eurjchem-3 56 103     SPACE eurjchem-3 56 104 forming form VERB eurjchem-3 56 105     SPACE eurjchem-3 56 106 a a DET eurjchem-3 56 107     SPACE eurjchem-3 56 108 planar planar ADJ eurjchem-3 56 109     SPACE eurjchem-3 56 110 six‐membered six‐membered ADJ eurjchem-3 56 111     SPACE eurjchem-3 56 112 ring ring NOUN eurjchem-3 56 113     SPACE eurjchem-3 56 114 ( ( PUNCT eurjchem-3 56 115 figure figure NOUN eurjchem-3 56 116     SPACE eurjchem-3 56 117 1 1 NUM eurjchem-3 56 118 ) ) PUNCT eurjchem-3 56 119 . . PUNCT eurjchem-3 56 120     SPACE eurjchem-3 57 1 the the DET eurjchem-3 57 2     SPACE eurjchem-3 57 3 maximum maximum ADJ eurjchem-3 57 4     SPACE eurjchem-3 57 5 deviation deviation NOUN eurjchem-3 57 6     SPACE eurjchem-3 57 7 for for ADP eurjchem-3 57 8     SPACE eurjchem-3 57 9 o201‐c208‐n203‐c207‐n202‐h20d o201‐c208‐n203‐c207‐n202‐h20d NOUN eurjchem-3 57 10     SPACE eurjchem-3 57 11 and and CCONJ eurjchem-3 57 12     SPACE eurjchem-3 57 13 o101‐c108‐n103‐c107‐n102‐h10d o101‐c108‐n103‐c107‐n102‐h10d VERB eurjchem-3 57 14     SPACE eurjchem-3 57 15 six‐membered six‐membere VERB eurjchem-3 57 16     SPACE eurjchem-3 57 17 rings ring NOUN eurjchem-3 57 18     SPACE eurjchem-3 57 19 are be AUX eurjchem-3 57 20     SPACE eurjchem-3 57 21 0.080(3 0.080(3 NOUN eurjchem-3 57 22 ) ) PUNCT eurjchem-3 57 23     SPACE eurjchem-3 58 1 å å NOUN eurjchem-3 58 2     SPACE eurjchem-3 58 3 for for ADP eurjchem-3 58 4     SPACE eurjchem-3 58 5 atom atom NOUN eurjchem-3 58 6     SPACE eurjchem-3 58 7 n203 n203 PROPN eurjchem-3 58 8 , , PUNCT eurjchem-3 58 9     SPACE eurjchem-3 58 10 and and CCONJ eurjchem-3 58 11     SPACE eurjchem-3 58 12 0.010(3 0.010(3 NOUN eurjchem-3 58 13 ) ) PUNCT eurjchem-3 58 14     SPACE eurjchem-3 59 1 å å NOUN eurjchem-3 59 2     SPACE eurjchem-3 59 3 for for ADP eurjchem-3 59 4     SPACE eurjchem-3 59 5 atom atom NOUN eurjchem-3 59 6     SPACE eurjchem-3 59 7 s101 s101 PROPN eurjchem-3 59 8 , , PUNCT eurjchem-3 59 9     SPACE eurjchem-3 59 10 respectively respectively ADV eurjchem-3 59 11 . . PUNCT eurjchem-3 59 12     SPACE eurjchem-3 59 13 these these DET eurjchem-3 59 14     SPACE eurjchem-3 59 15 results result NOUN eurjchem-3 59 16     SPACE eurjchem-3 59 17 also also ADV eurjchem-3 59 18     SPACE eurjchem-3 59 19 confirm confirm VERB eurjchem-3 59 20     SPACE eurjchem-3 59 21 the the DET eurjchem-3 59 22     SPACE eurjchem-3 59 23 different different ADJ eurjchem-3 59 24     SPACE eurjchem-3 59 25 conformations conformation NOUN eurjchem-3 59 26     SPACE eurjchem-3 59 27 of of ADP eurjchem-3 59 28     SPACE eurjchem-3 59 29 the the DET eurjchem-3 59 30     SPACE eurjchem-3 59 31 two two NUM eurjchem-3 59 32     SPACE eurjchem-3 59 33 independent independent ADJ eurjchem-3 59 34     SPACE eurjchem-3 59 35 molecules molecule NOUN eurjchem-3 59 36 . . PUNCT eurjchem-3 59 37     SPACE eurjchem-3 60 1 a a DET eurjchem-3 60 2     SPACE eurjchem-3 60 3 significant significant ADJ eurjchem-3 60 4     SPACE eurjchem-3 60 5 number number NOUN eurjchem-3 60 6     SPACE eurjchem-3 60 7 of of ADP eurjchem-3 60 8     SPACE eurjchem-3 60 9 substitute substitute NOUN eurjchem-3 60 10     SPACE eurjchem-3 60 11 benzoylthiourea benzoylthiourea NOUN eurjchem-3 60 12     SPACE eurjchem-3 60 13 derivatives derivative NOUN eurjchem-3 60 14     SPACE eurjchem-3 60 15 have have VERB eurjchem-3 60 16     SPACE eurjchem-3 60 17 syn‐anti syn‐anti NOUN eurjchem-3 60 18     SPACE eurjchem-3 60 19 configurations configuration NOUN eurjchem-3 60 20     SPACE eurjchem-3 61 1 [ [ X eurjchem-3 61 2 32‐38 32‐38 NOUN eurjchem-3 61 3 ] ] X eurjchem-3 61 4 . . PUNCT eurjchem-3 61 5     SPACE eurjchem-3 61 6 this this DET eurjchem-3 61 7     SPACE eurjchem-3 61 8 configuration configuration NOUN eurjchem-3 61 9     SPACE eurjchem-3 61 10 in in ADP eurjchem-3 61 11     SPACE eurjchem-3 61 12 each each DET eurjchem-3 61 13     SPACE eurjchem-3 61 14 conformation conformation NOUN eurjchem-3 61 15     SPACE eurjchem-3 61 16 of of ADP eurjchem-3 61 17     SPACE eurjchem-3 61 18 the the DET eurjchem-3 61 19     SPACE eurjchem-3 61 20 title title NOUN eurjchem-3 61 21     SPACE eurjchem-3 61 22 compound compound NOUN eurjchem-3 61 23     SPACE eurjchem-3 61 24 was be AUX eurjchem-3 61 25     SPACE eurjchem-3 61 26 observed observe VERB eurjchem-3 61 27 . . PUNCT eurjchem-3 61 28           SPACE eurjchem-3 61 29 scheme scheme NOUN eurjchem-3 61 30     SPACE eurjchem-3 61 31 1 1 NUM eurjchem-3 61 32     SPACE eurjchem-3 61 33 yeşilkaynak yeşilkaynak NOUN eurjchem-3 61 34     SPACE eurjchem-3 61 35 et et NOUN eurjchem-3 61 36     SPACE eurjchem-3 61 37 al al PROPN eurjchem-3 61 38 . . PROPN eurjchem-3 61 39     SPACE eurjchem-3 61 40 / / SYM eurjchem-3 61 41     SPACE eurjchem-3 61 42 european european ADJ eurjchem-3 61 43     SPACE eurjchem-3 61 44 journal journal NOUN eurjchem-3 61 45     SPACE eurjchem-3 61 46 of of ADP eurjchem-3 61 47     SPACE eurjchem-3 61 48 chemistry chemistry NOUN eurjchem-3 61 49     SPACE eurjchem-3 61 50 1 1 NUM eurjchem-3 61 51     SPACE eurjchem-3 61 52 ( ( PUNCT eurjchem-3 61 53 1 1 NUM eurjchem-3 61 54 ) ) PUNCT eurjchem-3 61 55     SPACE eurjchem-3 61 56 ( ( PUNCT eurjchem-3 61 57 2010 2010 NUM eurjchem-3 61 58 ) ) PUNCT eurjchem-3 61 59     SPACE eurjchem-3 62 1 1­5 1­5 NUM eurjchem-3 62 2     SPACE eurjchem-3 62 3 3 3 NUM eurjchem-3 62 4     SPACE eurjchem-3 62 5 table table NOUN eurjchem-3 62 6     SPACE eurjchem-3 62 7 2 2 NUM eurjchem-3 62 8 . . PUNCT eurjchem-3 62 9     SPACE eurjchem-3 62 10 optimized optimize VERB eurjchem-3 62 11     SPACE eurjchem-3 62 12 and and CCONJ eurjchem-3 62 13     SPACE eurjchem-3 62 14 experimental experimental ADJ eurjchem-3 62 15     SPACE eurjchem-3 62 16 bond bond NOUN eurjchem-3 62 17     SPACE eurjchem-3 62 18 lengths length NOUN eurjchem-3 62 19     SPACE eurjchem-3 62 20 ( ( PUNCT eurjchem-3 62 21 å å NOUN eurjchem-3 62 22 ) ) PUNCT eurjchem-3 62 23     SPACE eurjchem-3 62 24 of of ADP eurjchem-3 62 25     SPACE eurjchem-3 62 26 the the DET eurjchem-3 62 27     SPACE eurjchem-3 62 28 title title NOUN eurjchem-3 62 29     SPACE eurjchem-3 62 30 compound compound NOUN eurjchem-3 62 31     SPACE eurjchem-3 62 32 in in ADP eurjchem-3 62 33     SPACE eurjchem-3 62 34 the the DET eurjchem-3 62 35     SPACE eurjchem-3 62 36 ground ground NOUN eurjchem-3 62 37     SPACE eurjchem-3 62 38 state state NOUN eurjchem-3 62 39 . . PUNCT eurjchem-3 62 40     SPACE eurjchem-3 63 1 parameters parameter NOUN eurjchem-3 63 2 * * NOUN eurjchem-3 63 3     SPACE eurjchem-3 63 4 experimental experimental ADJ eurjchem-3 63 5     SPACE eurjchem-3 63 6 calculated calculate VERB eurjchem-3 63 7     SPACE eurjchem-3 63 8 hf hf NOUN eurjchem-3 63 9     SPACE eurjchem-3 63 10 dft dft NOUN eurjchem-3 63 11     SPACE eurjchem-3 63 12 molecule molecule NOUN eurjchem-3 63 13     SPACE eurjchem-3 63 14 a a DET eurjchem-3 63 15     SPACE eurjchem-3 63 16 molecule molecule NOUN eurjchem-3 63 17     SPACE eurjchem-3 63 18 b b NOUN eurjchem-3 63 19     SPACE eurjchem-3 63 20 blyp blyp X eurjchem-3 63 21     SPACE eurjchem-3 63 22 b3lyp b3lyp NOUN eurjchem-3 63 23     SPACE eurjchem-3 63 24 s1‐c20 s1‐c20 NOUN eurjchem-3 63 25     SPACE eurjchem-3 63 26 1.654(3 1.654(3 NUM eurjchem-3 63 27 ) ) PUNCT eurjchem-3 63 28     SPACE eurjchem-3 63 29 1.652(3 1.652(3 NUM eurjchem-3 63 30 ) ) PUNCT eurjchem-3 63 31     SPACE eurjchem-3 63 32 1.676 1.676 NUM eurjchem-3 63 33     SPACE eurjchem-3 63 34 1.691 1.691 NUM eurjchem-3 63 35 1.677 1.677 NUM eurjchem-3 63 36 o2‐c21 o2‐c21 NOUN eurjchem-3 63 37     SPACE eurjchem-3 63 38 1.221(3 1.221(3 NUM eurjchem-3 63 39 ) ) PUNCT eurjchem-3 63 40     SPACE eurjchem-3 63 41 1.214(3 1.214(3 NUM eurjchem-3 63 42 ) ) PUNCT eurjchem-3 63 43     SPACE eurjchem-3 63 44 1.200 1.200 NUM eurjchem-3 63 45     SPACE eurjchem-3 63 46 1.246 1.246 NUM eurjchem-3 63 47 1.231 1.231 NUM eurjchem-3 63 48 n3‐c12 n3‐c12 NUM eurjchem-3 63 49     SPACE eurjchem-3 63 50 1.338(3 1.338(3 NUM eurjchem-3 63 51 ) ) PUNCT eurjchem-3 63 52     SPACE eurjchem-3 63 53 1.335(3 1.335(3 NUM eurjchem-3 63 54 ) ) PUNCT eurjchem-3 63 55     SPACE eurjchem-3 63 56 1.322 1.322 NUM eurjchem-3 63 57     SPACE eurjchem-3 63 58 1.352 1.352 NUM eurjchem-3 63 59 1.339 1.339 NUM eurjchem-3 63 60 n3‐c19 n3‐c19 NOUN eurjchem-3 63 61     SPACE eurjchem-3 63 62 1.326(3 1.326(3 NUM eurjchem-3 63 63 ) ) PUNCT eurjchem-3 63 64     SPACE eurjchem-3 63 65 1.336(3 1.336(3 NUM eurjchem-3 63 66 ) ) PUNCT eurjchem-3 63 67     SPACE eurjchem-3 63 68 1.318 1.318 NUM eurjchem-3 63 69     SPACE eurjchem-3 63 70 1.354 1.354 NUM eurjchem-3 63 71 1.340 1.340 NUM eurjchem-3 63 72 n4‐c19 n4‐c19 NOUN eurjchem-3 63 73     SPACE eurjchem-3 63 74 1.416(3 1.416(3 NUM eurjchem-3 63 75 ) ) PUNCT eurjchem-3 63 76     SPACE eurjchem-3 63 77 1.413(3 1.413(3 NUM eurjchem-3 63 78 ) ) PUNCT eurjchem-3 63 79     SPACE eurjchem-3 63 80 1.412 1.412 NUM eurjchem-3 63 81     SPACE eurjchem-3 63 82 1.419 1.419 NUM eurjchem-3 63 83 1.410 1.410 NUM eurjchem-3 63 84 n4‐c20 n4‐c20 ADV eurjchem-3 63 85     SPACE eurjchem-3 63 86 1.335(3 1.335(3 NUM eurjchem-3 63 87 ) ) PUNCT eurjchem-3 63 88     SPACE eurjchem-3 63 89 1.333(3 1.333(3 NUM eurjchem-3 63 90 ) ) PUNCT eurjchem-3 63 91     SPACE eurjchem-3 63 92 1.327 1.327 NUM eurjchem-3 63 93     SPACE eurjchem-3 63 94 1.363 1.363 NUM eurjchem-3 63 95 1.349 1.349 NUM eurjchem-3 63 96 n6‐c20 n6‐c20 NOUN eurjchem-3 63 97     SPACE eurjchem-3 63 98 1.396(3 1.396(3 NUM eurjchem-3 63 99 ) ) PUNCT eurjchem-3 63 100     SPACE eurjchem-3 63 101 1.395(3 1.395(3 NUM eurjchem-3 63 102 ) ) PUNCT eurjchem-3 63 103     SPACE eurjchem-3 63 104 1.387 1.387 NUM eurjchem-3 63 105     SPACE eurjchem-3 63 106 1.420 1.420 NUM eurjchem-3 63 107 1.406 1.406 NUM eurjchem-3 63 108 n6‐c21 n6‐c21 NOUN eurjchem-3 63 109     SPACE eurjchem-3 63 110 1.382(3 1.382(3 NUM eurjchem-3 63 111 ) ) PUNCT eurjchem-3 63 112     SPACE eurjchem-3 63 113 1.389(4 1.389(4 NUM eurjchem-3 63 114 ) ) PUNCT eurjchem-3 63 115     SPACE eurjchem-3 63 116 1.379 1.379 NUM eurjchem-3 63 117     SPACE eurjchem-3 63 118 1.400 1.400 NUM eurjchem-3 63 119 1.387 1.387 NUM eurjchem-3 63 120 c8‐c12 c8‐c12 NOUN eurjchem-3 63 121     SPACE eurjchem-3 63 122 1.485(4 1.485(4 NUM eurjchem-3 63 123 ) ) PUNCT eurjchem-3 63 124     SPACE eurjchem-3 63 125 1.499(4 1.499(4 NUM eurjchem-3 63 126 ) ) PUNCT eurjchem-3 63 127     SPACE eurjchem-3 63 128 1.507 1.507 NUM eurjchem-3 63 129     SPACE eurjchem-3 63 130 1.520 1.520 NUM eurjchem-3 63 131 1.509 1.509 NUM eurjchem-3 63 132 c12‐c13 c12‐c13 PROPN eurjchem-3 63 133     SPACE eurjchem-3 63 134 1.390(4 1.390(4 NUM eurjchem-3 63 135 ) ) PUNCT eurjchem-3 63 136     SPACE eurjchem-3 63 137 1.384(4 1.384(4 NUM eurjchem-3 63 138 ) ) PUNCT eurjchem-3 63 139     SPACE eurjchem-3 63 140 1.387 1.387 NUM eurjchem-3 63 141     SPACE eurjchem-3 63 142 1.411 1.411 NUM eurjchem-3 63 143 1.400 1.400 NUM eurjchem-3 63 144 c13‐c15 c13‐c15 NOUN eurjchem-3 63 145     SPACE eurjchem-3 63 146 1.373(4 1.373(4 NUM eurjchem-3 63 147 ) ) PUNCT eurjchem-3 63 148     SPACE eurjchem-3 63 149 1.369(4 1.369(4 NUM eurjchem-3 63 150 ) ) PUNCT eurjchem-3 63 151     SPACE eurjchem-3 63 152 1.383 1.383 NUM eurjchem-3 63 153     SPACE eurjchem-3 63 154 1.404 1.404 NUM eurjchem-3 63 155 1.393 1.393 NUM eurjchem-3 63 156 c15‐c17 c15‐c17 NOUN eurjchem-3 63 157     SPACE eurjchem-3 63 158 1.382(4 1.382(4 NUM eurjchem-3 63 159 ) ) PUNCT eurjchem-3 63 160     SPACE eurjchem-3 63 161 1.387(3 1.387(3 NUM eurjchem-3 63 162 ) ) PUNCT eurjchem-3 63 163     SPACE eurjchem-3 63 164 1.382 1.382 NUM eurjchem-3 63 165     SPACE eurjchem-3 63 166 1.401 1.401 NUM eurjchem-3 63 167 1.393 1.393 NUM eurjchem-3 63 168 c17‐c19 c17‐c19 PROPN eurjchem-3 63 169     SPACE eurjchem-3 63 170 1.389(4 1.389(4 NUM eurjchem-3 63 171 ) ) PUNCT eurjchem-3 63 172     SPACE eurjchem-3 63 173 1.381(4 1.381(4 NUM eurjchem-3 63 174 ) ) PUNCT eurjchem-3 63 175     SPACE eurjchem-3 64 1 1.388 1.388 NUM eurjchem-3 64 2     SPACE eurjchem-3 64 3 1.412 1.412 NUM eurjchem-3 64 4 1.400 1.400 NUM eurjchem-3 64 5 c21‐c22 c21‐c22 NOUN eurjchem-3 64 6     SPACE eurjchem-3 64 7 1.486(4 1.486(4 NUM eurjchem-3 64 8 ) ) PUNCT eurjchem-3 64 9     SPACE eurjchem-3 64 10 1.490(4 1.490(4 NUM eurjchem-3 64 11 ) ) PUNCT eurjchem-3 64 12     SPACE eurjchem-3 64 13 1.493 1.493 NUM eurjchem-3 64 14     SPACE eurjchem-3 64 15 1.501 1.501 NUM eurjchem-3 64 16 1.494 1.494 NUM eurjchem-3 64 17 c22‐c23 c22‐c23 PROPN eurjchem-3 64 18     SPACE eurjchem-3 64 19 1.384(4 1.384(4 NUM eurjchem-3 64 20 ) ) PUNCT eurjchem-3 64 21     SPACE eurjchem-3 64 22 1.386(3 1.386(3 NUM eurjchem-3 64 23 ) ) PUNCT eurjchem-3 64 24     SPACE eurjchem-3 64 25 1.390 1.390 NUM eurjchem-3 64 26     SPACE eurjchem-3 64 27 1.413 1.413 NUM eurjchem-3 64 28 1.402 1.402 NUM eurjchem-3 64 29 c22‐c30 c22‐c30 NOUN eurjchem-3 64 30     SPACE eurjchem-3 64 31 1.390(3 1.390(3 NUM eurjchem-3 64 32 ) ) PUNCT eurjchem-3 64 33     SPACE eurjchem-3 64 34 1.384(4 1.384(4 NUM eurjchem-3 64 35 ) ) PUNCT eurjchem-3 64 36     SPACE eurjchem-3 64 37 1.391 1.391 NUM eurjchem-3 64 38     SPACE eurjchem-3 64 39 1.414 1.414 NUM eurjchem-3 64 40 1.402 1.402 NUM eurjchem-3 64 41 c23‐c25 c23‐c25 NOUN eurjchem-3 64 42     SPACE eurjchem-3 64 43 1.381(4 1.381(4 NUM eurjchem-3 64 44 ) ) PUNCT eurjchem-3 64 45     SPACE eurjchem-3 64 46 1.378(4 1.378(4 NUM eurjchem-3 64 47 ) ) PUNCT eurjchem-3 64 48     SPACE eurjchem-3 64 49 1.381 1.381 NUM eurjchem-3 64 50     SPACE eurjchem-3 64 51 1.398 1.398 NUM eurjchem-3 64 52 1.389 1.389 NUM eurjchem-3 64 53 c25‐c27 c25‐c27 NOUN eurjchem-3 64 54     SPACE eurjchem-3 64 55 1.393(4 1.393(4 NUM eurjchem-3 64 56 ) ) PUNCT eurjchem-3 64 57     SPACE eurjchem-3 64 58 1.394(4 1.394(4 NUM eurjchem-3 64 59 ) ) PUNCT eurjchem-3 64 60     SPACE eurjchem-3 64 61 1.394 1.394 NUM eurjchem-3 64 62     SPACE eurjchem-3 64 63 1.418 1.418 NUM eurjchem-3 64 64 1.406 1.406 NUM eurjchem-3 64 65 c27‐c28 c27‐c28 NOUN eurjchem-3 64 66     SPACE eurjchem-3 64 67 1.395(4 1.395(4 NOUN eurjchem-3 64 68 ) ) PUNCT eurjchem-3 64 69     SPACE eurjchem-3 64 70 1.386(4 1.386(4 NUM eurjchem-3 64 71 ) ) PUNCT eurjchem-3 64 72     SPACE eurjchem-3 64 73 1.392 1.392 NUM eurjchem-3 64 74     SPACE eurjchem-3 64 75 1.417 1.417 NUM eurjchem-3 64 76 1.406 1.406 NUM eurjchem-3 64 77 c27‐c32 c27‐c32 NOUN eurjchem-3 64 78     SPACE eurjchem-3 64 79 1.482(4 1.482(4 NUM eurjchem-3 64 80 ) ) PUNCT eurjchem-3 64 81     SPACE eurjchem-3 64 82 1.477(4 1.477(4 NUM eurjchem-3 64 83 ) ) PUNCT eurjchem-3 64 84     SPACE eurjchem-3 64 85 1.490 1.490 NUM eurjchem-3 64 86     SPACE eurjchem-3 64 87 1.491 1.491 NUM eurjchem-3 64 88 1.484 1.484 NUM eurjchem-3 64 89 c28‐c30 c28‐c30 NOUN eurjchem-3 64 90     SPACE eurjchem-3 64 91 1.376(4 1.376(4 NUM eurjchem-3 64 92 ) ) PUNCT eurjchem-3 64 93     SPACE eurjchem-3 64 94 1.382(4 1.382(4 NUM eurjchem-3 64 95 ) ) PUNCT eurjchem-3 64 96     SPACE eurjchem-3 64 97 1.382 1.382 NUM eurjchem-3 64 98     SPACE eurjchem-3 64 99 1.400 1.400 NUM eurjchem-3 64 100 1.391 1.391 NUM eurjchem-3 64 101 c32‐c33 c32‐c33 NOUN eurjchem-3 64 102     SPACE eurjchem-3 64 103 1.387(4 1.387(4 NUM eurjchem-3 64 104 ) ) PUNCT eurjchem-3 64 105     SPACE eurjchem-3 64 106 1.389(4 1.389(4 NUM eurjchem-3 64 107 ) ) PUNCT eurjchem-3 64 108     SPACE eurjchem-3 64 109 1.391 1.391 NUM eurjchem-3 64 110     SPACE eurjchem-3 64 111 1.416 1.416 NUM eurjchem-3 64 112 1.405 1.405 NUM eurjchem-3 64 113 c32‐c41 c32‐c41 PROPN eurjchem-3 64 114     SPACE eurjchem-3 64 115 1.390(4 1.390(4 NUM eurjchem-3 64 116 ) ) PUNCT eurjchem-3 64 117     SPACE eurjchem-3 64 118 1.383(4 1.383(4 NUM eurjchem-3 64 119 ) ) PUNCT eurjchem-3 64 120     SPACE eurjchem-3 64 121 1.392 1.392 NUM eurjchem-3 64 122     SPACE eurjchem-3 64 123 1.417 1.417 NUM eurjchem-3 64 124 1.405 1.405 NUM eurjchem-3 64 125 c33‐c35 c33‐c35 PROPN eurjchem-3 64 126     SPACE eurjchem-3 64 127 1.383(4 1.383(4 NUM eurjchem-3 64 128 ) ) PUNCT eurjchem-3 64 129     SPACE eurjchem-3 64 130 1.394(4 1.394(4 NUM eurjchem-3 64 131 ) ) PUNCT eurjchem-3 64 132     SPACE eurjchem-3 64 133 1.385 1.385 NUM eurjchem-3 64 134     SPACE eurjchem-3 64 135 1.404 1.404 NUM eurjchem-3 64 136 1.394 1.394 NUM eurjchem-3 64 137 c35‐c37 c35‐c37 NOUN eurjchem-3 64 138     SPACE eurjchem-3 64 139 1.381(4 1.381(4 NUM eurjchem-3 64 140 ) ) PUNCT eurjchem-3 64 141     SPACE eurjchem-3 64 142 1.373(4 1.373(4 NUM eurjchem-3 64 143 ) ) PUNCT eurjchem-3 64 144     SPACE eurjchem-3 64 145 1.395 1.395 NUM eurjchem-3 64 146     SPACE eurjchem-3 64 147 1.406 1.406 NUM eurjchem-3 64 148 1.395 1.395 NUM eurjchem-3 64 149 c37‐c39 c37‐c39 NOUN eurjchem-3 64 150     SPACE eurjchem-3 64 151 1.375(4 1.375(4 NUM eurjchem-3 64 152 ) ) PUNCT eurjchem-3 64 153     SPACE eurjchem-3 64 154 1.375(4 1.375(4 NUM eurjchem-3 64 155 ) ) PUNCT eurjchem-3 64 156     SPACE eurjchem-3 64 157 1.395 1.395 NUM eurjchem-3 64 158     SPACE eurjchem-3 64 159 1.406 1.406 NUM eurjchem-3 64 160 1.396 1.396 NUM eurjchem-3 64 161 c39‐c41 c39‐c41 NOUN eurjchem-3 64 162     SPACE eurjchem-3 64 163 1.378(4 1.378(4 NUM eurjchem-3 64 164 ) ) PUNCT eurjchem-3 64 165     SPACE eurjchem-3 64 166 1.382(4 1.382(4 NUM eurjchem-3 64 167 ) ) PUNCT eurjchem-3 64 168     SPACE eurjchem-3 64 169 1.385 1.385 NUM eurjchem-3 64 170     SPACE eurjchem-3 64 171 1.403 1.403 NUM eurjchem-3 64 172 1.394 1.394 NUM eurjchem-3 64 173 r r NOUN eurjchem-3 64 174     SPACE eurjchem-3 64 175 ( ( PUNCT eurjchem-3 64 176 exp exp NOUN eurjchem-3 64 177     SPACE eurjchem-3 64 178 molecule molecule NOUN eurjchem-3 64 179     SPACE eurjchem-3 64 180 a‐theor a‐theor PUNCT eurjchem-3 64 181 ) ) PUNCT eurjchem-3 64 182     SPACE eurjchem-3 64 183 0.9957 0.9957 NUM eurjchem-3 64 184     SPACE eurjchem-3 64 185 0.9950 0.9950 NUM eurjchem-3 64 186 0.9960 0.9960 NUM eurjchem-3 64 187 r r NOUN eurjchem-3 64 188     SPACE eurjchem-3 64 189 ( ( PUNCT eurjchem-3 64 190 exp exp NOUN eurjchem-3 64 191     SPACE eurjchem-3 64 192 molecule molecule NOUN eurjchem-3 64 193     SPACE eurjchem-3 64 194 b‐theor b‐theor PUNCT eurjchem-3 64 195 ) ) PUNCT eurjchem-3 64 196       SPACE eurjchem-3 65 1 0.9938 0.9938 PRON eurjchem-3 65 2     SPACE eurjchem-3 65 3 0.9928 0.9928 NUM eurjchem-3 66 1 0.9940 0.9940 NUM eurjchem-3 66 2 * * PUNCT eurjchem-3 66 3     SPACE eurjchem-3 66 4 the the DET eurjchem-3 66 5     SPACE eurjchem-3 66 6 structure structure NOUN eurjchem-3 66 7     SPACE eurjchem-3 66 8 parameters parameter NOUN eurjchem-3 66 9     SPACE eurjchem-3 66 10 are be AUX eurjchem-3 66 11     SPACE eurjchem-3 66 12 in in ADP eurjchem-3 66 13     SPACE eurjchem-3 66 14 accordance accordance NOUN eurjchem-3 66 15     SPACE eurjchem-3 66 16 with with ADP eurjchem-3 66 17     SPACE eurjchem-3 66 18 the the DET eurjchem-3 66 19     SPACE eurjchem-3 66 20 atom atom NOUN eurjchem-3 66 21     SPACE eurjchem-3 66 22 numbering numbering NOUN eurjchem-3 66 23     SPACE eurjchem-3 66 24 scheme scheme NOUN eurjchem-3 66 25     SPACE eurjchem-3 66 26 given give VERB eurjchem-3 66 27     SPACE eurjchem-3 66 28 in in ADP eurjchem-3 66 29     SPACE eurjchem-3 66 30 figure figure NOUN eurjchem-3 66 31     SPACE eurjchem-3 66 32 3 3 NUM eurjchem-3 66 33 . . PUNCT eurjchem-3 66 34         SPACE eurjchem-3 66 35 figure figure NOUN eurjchem-3 66 36     SPACE eurjchem-3 66 37 2 2 NUM eurjchem-3 66 38 . . PUNCT eurjchem-3 66 39     SPACE eurjchem-3 66 40 unitcell unitcell PROPN eurjchem-3 66 41     SPACE eurjchem-3 66 42 diagram diagram NOUN eurjchem-3 66 43     SPACE eurjchem-3 66 44 of of ADP eurjchem-3 66 45     SPACE eurjchem-3 66 46 n‐(6‐methylpyridin‐2‐ylcarbamothioyl n‐(6‐methylpyridin‐2‐ylcarbamothioyl NOUN eurjchem-3 66 47 ) ) PUNCT eurjchem-3 66 48 biphenyl‐4‐carboxamide biphenyl‐4‐carboxamide NOUN eurjchem-3 66 49 . . PUNCT eurjchem-3 66 50         SPACE eurjchem-3 66 51 we we PRON eurjchem-3 66 52     SPACE eurjchem-3 66 53 performed perform VERB eurjchem-3 66 54     SPACE eurjchem-3 66 55 full full ADJ eurjchem-3 66 56     SPACE eurjchem-3 66 57 geometry geometry NOUN eurjchem-3 66 58     SPACE eurjchem-3 66 59 optimization optimization NOUN eurjchem-3 66 60     SPACE eurjchem-3 66 61 of of ADP eurjchem-3 66 62     SPACE eurjchem-3 66 63 the the DET eurjchem-3 66 64     SPACE eurjchem-3 66 65 title title NOUN eurjchem-3 66 66     SPACE eurjchem-3 66 67 compound compound NOUN eurjchem-3 66 68 . . PUNCT eurjchem-3 66 69     SPACE eurjchem-3 67 1 the the DET eurjchem-3 67 2     SPACE eurjchem-3 67 3 optimized optimize VERB eurjchem-3 67 4     SPACE eurjchem-3 67 5 structure structure NOUN eurjchem-3 67 6     SPACE eurjchem-3 67 7 parameters parameter NOUN eurjchem-3 67 8     SPACE eurjchem-3 67 9 of of ADP eurjchem-3 67 10     SPACE eurjchem-3 67 11 the the DET eurjchem-3 67 12     SPACE eurjchem-3 67 13 title title NOUN eurjchem-3 67 14     SPACE eurjchem-3 67 15 compound compound NOUN eurjchem-3 67 16     SPACE eurjchem-3 67 17 calculated calculate VERB eurjchem-3 67 18     SPACE eurjchem-3 67 19 by by ADP eurjchem-3 67 20     SPACE eurjchem-3 67 21 ab ab PROPN eurjchem-3 67 22     SPACE eurjchem-3 67 23 initio initio NOUN eurjchem-3 67 24     SPACE eurjchem-3 67 25 and and CCONJ eurjchem-3 67 26     SPACE eurjchem-3 67 27 dft dft NOUN eurjchem-3 67 28     SPACE eurjchem-3 67 29 methods method NOUN eurjchem-3 67 30     SPACE eurjchem-3 67 31 listed list VERB eurjchem-3 67 32     SPACE eurjchem-3 67 33 in in ADP eurjchem-3 67 34     SPACE eurjchem-3 67 35 table table NOUN eurjchem-3 67 36     SPACE eurjchem-3 67 37 2 2 NUM eurjchem-3 67 38     SPACE eurjchem-3 67 39 and and CCONJ eurjchem-3 67 40     SPACE eurjchem-3 67 41 3 3 NUM eurjchem-3 67 42     SPACE eurjchem-3 67 43 and and CCONJ eurjchem-3 67 44     SPACE eurjchem-3 67 45 are be AUX eurjchem-3 67 46     SPACE eurjchem-3 67 47 in in ADP eurjchem-3 67 48     SPACE eurjchem-3 67 49 accordance accordance NOUN eurjchem-3 67 50     SPACE eurjchem-3 67 51 with with ADP eurjchem-3 67 52     SPACE eurjchem-3 67 53 atom atom NOUN eurjchem-3 67 54     SPACE eurjchem-3 67 55 numbering numbering NOUN eurjchem-3 67 56     SPACE eurjchem-3 67 57 scheme scheme NOUN eurjchem-3 67 58     SPACE eurjchem-3 67 59 given give VERB eurjchem-3 67 60     SPACE eurjchem-3 67 61 in in ADP eurjchem-3 67 62     SPACE eurjchem-3 67 63 figure figure NOUN eurjchem-3 67 64     SPACE eurjchem-3 67 65 3 3 NUM eurjchem-3 67 66 . . PUNCT eurjchem-3 67 67     SPACE eurjchem-3 67 68 table table NOUN eurjchem-3 67 69     SPACE eurjchem-3 67 70 2 2 NUM eurjchem-3 67 71     SPACE eurjchem-3 67 72 and and CCONJ eurjchem-3 67 73     SPACE eurjchem-3 67 74 3 3 NUM eurjchem-3 67 75     SPACE eurjchem-3 67 76 compare compare NOUN eurjchem-3 67 77     SPACE eurjchem-3 67 78 the the DET eurjchem-3 67 79     SPACE eurjchem-3 67 80 calculated calculate VERB eurjchem-3 67 81     SPACE eurjchem-3 67 82 geometric geometric ADJ eurjchem-3 67 83     SPACE eurjchem-3 67 84 parameters parameter NOUN eurjchem-3 67 85     SPACE eurjchem-3 67 86 with with ADP eurjchem-3 67 87     SPACE eurjchem-3 67 88 the the DET eurjchem-3 67 89     SPACE eurjchem-3 67 90 experimental experimental ADJ eurjchem-3 67 91     SPACE eurjchem-3 67 92 data datum NOUN eurjchem-3 67 93 . . PUNCT eurjchem-3 67 94       SPACE eurjchem-3 68 1 based base VERB eurjchem-3 68 2     SPACE eurjchem-3 68 3 on on ADP eurjchem-3 68 4     SPACE eurjchem-3 68 5 this this DET eurjchem-3 68 6     SPACE eurjchem-3 68 7 comparison comparison NOUN eurjchem-3 68 8 , , PUNCT eurjchem-3 68 9     SPACE eurjchem-3 68 10 the the DET eurjchem-3 68 11     SPACE eurjchem-3 68 12 bond bond NOUN eurjchem-3 68 13     SPACE eurjchem-3 68 14 lengths length NOUN eurjchem-3 68 15     SPACE eurjchem-3 68 16 and and CCONJ eurjchem-3 68 17     SPACE eurjchem-3 68 18 angles angle NOUN eurjchem-3 68 19     SPACE eurjchem-3 68 20 calculated calculate VERB eurjchem-3 68 21     SPACE eurjchem-3 68 22 for for ADP eurjchem-3 68 23     SPACE eurjchem-3 68 24 the the DET eurjchem-3 68 25     SPACE eurjchem-3 68 26 title title NOUN eurjchem-3 68 27     SPACE eurjchem-3 68 28 compound compound NOUN eurjchem-3 68 29     SPACE eurjchem-3 68 30 show show NOUN eurjchem-3 68 31     SPACE eurjchem-3 68 32 good good ADJ eurjchem-3 68 33     SPACE eurjchem-3 68 34 agreement agreement NOUN eurjchem-3 68 35     SPACE eurjchem-3 68 36 with with ADP eurjchem-3 68 37     SPACE eurjchem-3 68 38 the the DET eurjchem-3 68 39     SPACE eurjchem-3 68 40 experimental experimental ADJ eurjchem-3 68 41     SPACE eurjchem-3 68 42 results result NOUN eurjchem-3 68 43 . . PUNCT eurjchem-3 68 44     SPACE eurjchem-3 69 1 however however ADV eurjchem-3 69 2 , , PUNCT eurjchem-3 69 3     SPACE eurjchem-3 69 4 based base VERB eurjchem-3 69 5     SPACE eurjchem-3 69 6 on on ADP eurjchem-3 69 7     SPACE eurjchem-3 69 8 our our PRON eurjchem-3 69 9     SPACE eurjchem-3 69 10 calculations calculation NOUN eurjchem-3 69 11 , , PUNCT eurjchem-3 69 12     SPACE eurjchem-3 69 13 the the DET eurjchem-3 69 14     SPACE eurjchem-3 69 15 optimized optimize VERB eurjchem-3 69 16     SPACE eurjchem-3 69 17 bond bond NOUN eurjchem-3 69 18     SPACE eurjchem-3 69 19 lengths length NOUN eurjchem-3 69 20     SPACE eurjchem-3 69 21 and and CCONJ eurjchem-3 69 22     SPACE eurjchem-3 69 23 angles angle NOUN eurjchem-3 69 24     SPACE eurjchem-3 69 25 obtained obtain VERB eurjchem-3 69 26     SPACE eurjchem-3 69 27 by by ADP eurjchem-3 69 28     SPACE eurjchem-3 69 29 dft dft PROPN eurjchem-3 69 30 / / SYM eurjchem-3 69 31 b3lyp b3lyp NOUN eurjchem-3 69 32     SPACE eurjchem-3 69 33 method method NOUN eurjchem-3 69 34     SPACE eurjchem-3 69 35 show show NOUN eurjchem-3 69 36     SPACE eurjchem-3 69 37 the the DET eurjchem-3 69 38     SPACE eurjchem-3 69 39 best good ADJ eurjchem-3 69 40     SPACE eurjchem-3 69 41 agreement agreement NOUN eurjchem-3 69 42     SPACE eurjchem-3 69 43 with with ADP eurjchem-3 69 44     SPACE eurjchem-3 69 45 the the DET eurjchem-3 69 46     SPACE eurjchem-3 69 47 experimental experimental ADJ eurjchem-3 69 48     SPACE eurjchem-3 69 49 values value NOUN eurjchem-3 69 50 . . PUNCT eurjchem-3 69 51     SPACE eurjchem-3 70 1 the the DET eurjchem-3 70 2     SPACE eurjchem-3 70 3 largest large ADJ eurjchem-3 70 4     SPACE eurjchem-3 70 5 difference difference NOUN eurjchem-3 70 6     SPACE eurjchem-3 70 7 between between ADP eurjchem-3 70 8     SPACE eurjchem-3 70 9 experimental experimental ADJ eurjchem-3 70 10     SPACE eurjchem-3 70 11 and and CCONJ eurjchem-3 70 12     SPACE eurjchem-3 70 13 calculated calculate VERB eurjchem-3 70 14     SPACE eurjchem-3 70 15 dft dft PROPN eurjchem-3 70 16 / / SYM eurjchem-3 70 17 b3lyp‐6‐31 b3lyp‐6‐31 NOUN eurjchem-3 70 18 g g NOUN eurjchem-3 70 19 * * NOUN eurjchem-3 70 20     SPACE eurjchem-3 70 21 bond bond NOUN eurjchem-3 70 22     SPACE eurjchem-3 70 23 length length NOUN eurjchem-3 70 24     SPACE eurjchem-3 70 25 and and CCONJ eurjchem-3 70 26     SPACE eurjchem-3 70 27 angle angle NOUN eurjchem-3 70 28     SPACE eurjchem-3 70 29 is be AUX eurjchem-3 70 30     SPACE eurjchem-3 70 31 0.024 0.024 NUM eurjchem-3 70 32     SPACE eurjchem-3 70 33 å å NOUN eurjchem-3 70 34     SPACE eurjchem-3 70 35 and and CCONJ eurjchem-3 70 36     SPACE eurjchem-3 70 37 1.42o 1.42o NUM eurjchem-3 70 38 , , PUNCT eurjchem-3 70 39     SPACE eurjchem-3 70 40 respectively respectively ADV eurjchem-3 70 41 . . PUNCT eurjchem-3 70 42           SPACE eurjchem-3 70 43 figure figure NOUN eurjchem-3 70 44     SPACE eurjchem-3 70 45 3 3 NUM eurjchem-3 70 46 . . PUNCT eurjchem-3 71 1 the the DET eurjchem-3 71 2     SPACE eurjchem-3 71 3 lowest low ADJ eurjchem-3 71 4     SPACE eurjchem-3 71 5 energy energy NOUN eurjchem-3 71 6     SPACE eurjchem-3 71 7 optimized optimize VERB eurjchem-3 71 8     SPACE eurjchem-3 71 9 conformer conformer NOUN eurjchem-3 71 10     SPACE eurjchem-3 71 11 of of ADP eurjchem-3 71 12     SPACE eurjchem-3 71 13 the the DET eurjchem-3 71 14     SPACE eurjchem-3 71 15 title title NOUN eurjchem-3 71 16     SPACE eurjchem-3 71 17 compound compound NOUN eurjchem-3 71 18     SPACE eurjchem-3 71 19 calculated calculate VERB eurjchem-3 71 20     SPACE eurjchem-3 71 21 at at ADP eurjchem-3 71 22     SPACE eurjchem-3 71 23 b3lyp/6‐31 b3lyp/6‐31 NOUN eurjchem-3 71 24 g g PROPN eurjchem-3 71 25 * * NOUN eurjchem-3 71 26     SPACE eurjchem-3 71 27 level level NOUN eurjchem-3 71 28 . . PUNCT eurjchem-3 71 29         SPACE eurjchem-3 71 30 table table NOUN eurjchem-3 71 31     SPACE eurjchem-3 71 32 3 3 NUM eurjchem-3 71 33 . . PUNCT eurjchem-3 71 34     SPACE eurjchem-3 71 35 optimized optimize VERB eurjchem-3 71 36     SPACE eurjchem-3 71 37 and and CCONJ eurjchem-3 71 38     SPACE eurjchem-3 71 39 experimental experimental ADJ eurjchem-3 71 40     SPACE eurjchem-3 71 41 bond bond NOUN eurjchem-3 71 42     SPACE eurjchem-3 71 43 angles angle NOUN eurjchem-3 71 44     SPACE eurjchem-3 71 45 ( ( PUNCT eurjchem-3 71 46 o o NOUN eurjchem-3 71 47 ) ) PUNCT eurjchem-3 71 48     SPACE eurjchem-3 71 49 of of ADP eurjchem-3 71 50     SPACE eurjchem-3 71 51 the the DET eurjchem-3 71 52     SPACE eurjchem-3 71 53 title title NOUN eurjchem-3 71 54     SPACE eurjchem-3 71 55 compound compound NOUN eurjchem-3 71 56     SPACE eurjchem-3 71 57 in in ADP eurjchem-3 71 58     SPACE eurjchem-3 71 59 the the DET eurjchem-3 71 60     SPACE eurjchem-3 71 61 ground ground NOUN eurjchem-3 71 62     SPACE eurjchem-3 71 63 state state NOUN eurjchem-3 71 64 . . PUNCT eurjchem-3 71 65     SPACE eurjchem-3 71 66 parameters parameter NOUN eurjchem-3 71 67 * * NOUN eurjchem-3 71 68     SPACE eurjchem-3 71 69 experimental experimental ADJ eurjchem-3 71 70     SPACE eurjchem-3 71 71 calculated calculate VERB eurjchem-3 71 72     SPACE eurjchem-3 71 73 hf hf NOUN eurjchem-3 71 74     SPACE eurjchem-3 71 75 dft dft NOUN eurjchem-3 71 76     SPACE eurjchem-3 71 77 molecule molecule NOUN eurjchem-3 71 78     SPACE eurjchem-3 71 79 a a DET eurjchem-3 71 80     SPACE eurjchem-3 71 81 molecule molecule NOUN eurjchem-3 71 82     SPACE eurjchem-3 71 83 b b NOUN eurjchem-3 71 84     SPACE eurjchem-3 71 85 blyp blyp X eurjchem-3 71 86     SPACE eurjchem-3 71 87 b3lyp b3lyp NOUN eurjchem-3 71 88     SPACE eurjchem-3 71 89 c12‐n3‐c19 c12‐n3‐c19 NOUN eurjchem-3 71 90 117.7(3 117.7(3 NUM eurjchem-3 71 91 ) ) PUNCT eurjchem-3 71 92 117.7(3 117.7(3 NUM eurjchem-3 71 93 ) ) PUNCT eurjchem-3 71 94     SPACE eurjchem-3 71 95 119.92 119.92 NUM eurjchem-3 71 96     SPACE eurjchem-3 71 97 118.72 118.72 NUM eurjchem-3 71 98 119.12 119.12 NUM eurjchem-3 71 99 c19‐n4‐c20 c19‐n4‐c20 NOUN eurjchem-3 71 100 132.7(3 132.7(3 NUM eurjchem-3 71 101 ) ) PUNCT eurjchem-3 71 102 132.0(3 132.0(3 NUM eurjchem-3 71 103 ) ) PUNCT eurjchem-3 71 104     SPACE eurjchem-3 71 105 132.92 132.92 NUM eurjchem-3 71 106     SPACE eurjchem-3 71 107 132.56 132.56 NUM eurjchem-3 71 108 132.53 132.53 NUM eurjchem-3 71 109 c20‐n6‐c21 c20‐n6‐c21 NOUN eurjchem-3 71 110 129.4(3 129.4(3 NUM eurjchem-3 71 111 ) ) PUNCT eurjchem-3 71 112 129.3(3 129.3(3 NUM eurjchem-3 71 113 ) ) PUNCT eurjchem-3 71 114     SPACE eurjchem-3 71 115 130.65 130.65 NUM eurjchem-3 71 116     SPACE eurjchem-3 71 117 130.42 130.42 NUM eurjchem-3 71 118 130.32 130.32 NUM eurjchem-3 71 119 n3‐c12‐c8 n3‐c12‐c8 PROPN eurjchem-3 71 120 116.3(3 116.3(3 NUM eurjchem-3 71 121 ) ) PUNCT eurjchem-3 71 122 116.3(3 116.3(3 NUM eurjchem-3 71 123 ) ) PUNCT eurjchem-3 71 124     SPACE eurjchem-3 71 125 116.23 116.23 NUM eurjchem-3 71 126     SPACE eurjchem-3 71 127 116.07 116.07 NUM eurjchem-3 71 128 116.20 116.20 NUM eurjchem-3 71 129 n3‐c12‐c13 n3‐c12‐c13 NOUN eurjchem-3 71 130 122.4(3 122.4(3 NUM eurjchem-3 71 131 ) ) PUNCT eurjchem-3 71 132 122.4(3 122.4(3 NUM eurjchem-3 71 133 ) ) PUNCT eurjchem-3 71 134     SPACE eurjchem-3 71 135 121.61 121.61 NUM eurjchem-3 71 136     SPACE eurjchem-3 71 137 121.90 121.90 NUM eurjchem-3 71 138 121.74 121.74 NUM eurjchem-3 71 139 c8‐c12‐c13 c8‐c12‐c13 NOUN eurjchem-3 71 140 121.3(3 121.3(3 NUM eurjchem-3 71 141 ) ) PUNCT eurjchem-3 71 142 121.3(3 121.3(3 NUM eurjchem-3 71 143 ) ) PUNCT eurjchem-3 71 144     SPACE eurjchem-3 71 145 122.16 122.16 NUM eurjchem-3 71 146     SPACE eurjchem-3 71 147 122.03 122.03 NUM eurjchem-3 71 148 122.06 122.06 NUM eurjchem-3 71 149 c12‐c13‐c15 c12‐c13‐c15 NUM eurjchem-3 71 150 118.5(3 118.5(3 NUM eurjchem-3 71 151 ) ) PUNCT eurjchem-3 71 152 118.7(3 118.7(3 NUM eurjchem-3 71 153 ) ) PUNCT eurjchem-3 71 154     SPACE eurjchem-3 71 155 118.03 118.03 NUM eurjchem-3 71 156     SPACE eurjchem-3 71 157 118.62 118.62 NUM eurjchem-3 71 158 118.57 118.57 NUM eurjchem-3 71 159 c13‐c15‐c17 c13‐c15‐c17 NOUN eurjchem-3 71 160 120.3(3 120.3(3 NUM eurjchem-3 71 161 ) ) PUNCT eurjchem-3 71 162 120.5(3 120.5(3 NUM eurjchem-3 71 163 ) ) PUNCT eurjchem-3 71 164     SPACE eurjchem-3 71 165 120.62 120.62 NUM eurjchem-3 71 166     SPACE eurjchem-3 71 167 120.21 120.21 NUM eurjchem-3 71 168 120.22 120.22 NUM eurjchem-3 71 169 c15‐c17‐c19 c15‐c17‐c19 ADJ eurjchem-3 71 170 116.6(3 116.6(3 NUM eurjchem-3 71 171 ) ) PUNCT eurjchem-3 71 172 116.3(3 116.3(3 NUM eurjchem-3 71 173 ) ) PUNCT eurjchem-3 71 174     SPACE eurjchem-3 71 175 116.55 116.55 NUM eurjchem-3 71 176     SPACE eurjchem-3 71 177 116.95 116.95 NUM eurjchem-3 71 178 116.88 116.88 NUM eurjchem-3 71 179 n3‐c19‐n4 n3‐c19‐n4 NUM eurjchem-3 71 180 110.8(3 110.8(3 NUM eurjchem-3 71 181 ) ) PUNCT eurjchem-3 71 182 110.4(3 110.4(3 NUM eurjchem-3 71 183 ) ) PUNCT eurjchem-3 71 184     SPACE eurjchem-3 72 1 110.36 110.36 NUM eurjchem-3 72 2     SPACE eurjchem-3 72 3 110.73 110.73 NUM eurjchem-3 72 4 110.80 110.80 NUM eurjchem-3 72 5 n3‐c19‐c17 n3‐c19‐c17 ADV eurjchem-3 72 6 124.5(3 124.5(3 NUM eurjchem-3 72 7 ) ) PUNCT eurjchem-3 72 8 124.5(3 124.5(3 NUM eurjchem-3 72 9 ) ) PUNCT eurjchem-3 72 10     SPACE eurjchem-3 72 11 123.27 123.27 NUM eurjchem-3 72 12     SPACE eurjchem-3 72 13 123.59 123.59 NUM eurjchem-3 72 14 123.46 123.46 NUM eurjchem-3 72 15 n4‐c19‐c17 n4‐c19‐c17 NOUN eurjchem-3 72 16 124.7(3 124.7(3 NUM eurjchem-3 72 17 ) ) PUNCT eurjchem-3 72 18 125.1(3 125.1(3 NUM eurjchem-3 72 19 ) ) PUNCT eurjchem-3 72 20     SPACE eurjchem-3 72 21 126.37 126.37 NUM eurjchem-3 72 22     SPACE eurjchem-3 72 23 125.68 125.68 NUM eurjchem-3 72 24 125.73 125.73 NUM eurjchem-3 72 25 s1‐c20‐n4 s1‐c20‐n4 NOUN eurjchem-3 72 26 128.6(2 128.6(2 NUM eurjchem-3 72 27 ) ) PUNCT eurjchem-3 72 28 128.4(2 128.4(2 NUM eurjchem-3 72 29 ) ) PUNCT eurjchem-3 72 30     SPACE eurjchem-3 72 31 128.93 128.93 NUM eurjchem-3 72 32     SPACE eurjchem-3 72 33 129.63 129.63 NUM eurjchem-3 72 34 129.44 129.44 NUM eurjchem-3 72 35 s1‐c20‐n6 s1‐c20‐n6 NOUN eurjchem-3 72 36 117.7(2 117.7(2 NUM eurjchem-3 72 37 ) ) PUNCT eurjchem-3 72 38 117.3(2 117.3(2 NUM eurjchem-3 72 39 ) ) PUNCT eurjchem-3 72 40     SPACE eurjchem-3 72 41 115.86 115.86 NUM eurjchem-3 72 42     SPACE eurjchem-3 72 43 117.61 117.61 NUM eurjchem-3 72 44 117.49 117.49 NUM eurjchem-3 72 45 n4‐c20‐n6 n4‐c20‐n6 NOUN eurjchem-3 72 46 113.7(2 113.7(2 NUM eurjchem-3 72 47 ) ) PUNCT eurjchem-3 72 48 114.3(2 114.3(2 NUM eurjchem-3 72 49 ) ) PUNCT eurjchem-3 72 50     SPACE eurjchem-3 72 51 115.21 115.21 NUM eurjchem-3 72 52     SPACE eurjchem-3 72 53 114.76 114.76 NUM eurjchem-3 72 54 113.07 113.07 NUM eurjchem-3 72 55 o2‐c21‐n6 o2‐c21‐n6 NOUN eurjchem-3 72 56 122.3(3 122.3(3 NUM eurjchem-3 72 57 ) ) PUNCT eurjchem-3 72 58 121.8(3 121.8(3 NUM eurjchem-3 72 59 ) ) PUNCT eurjchem-3 72 60     SPACE eurjchem-3 72 61 122.91 122.91 NUM eurjchem-3 72 62     SPACE eurjchem-3 72 63 122.46 122.46 NUM eurjchem-3 72 64 122.65 122.65 NUM eurjchem-3 72 65 o2‐c21‐c22 o2‐c21‐c22 NOUN eurjchem-3 72 66 122.0(3 122.0(3 NUM eurjchem-3 72 67 ) ) PUNCT eurjchem-3 72 68 122.2(3 122.2(3 NUM eurjchem-3 72 69 ) ) PUNCT eurjchem-3 72 70     SPACE eurjchem-3 72 71 121.69 121.69 NUM eurjchem-3 72 72     SPACE eurjchem-3 72 73 121.77 121.77 NUM eurjchem-3 72 74 121.75 121.75 NUM eurjchem-3 72 75 n6‐c21‐c22 n6‐c21‐c22 NOUN eurjchem-3 72 76 115.7(3 115.7(3 NUM eurjchem-3 72 77 ) ) PUNCT eurjchem-3 72 78 115.9(3 115.9(3 NUM eurjchem-3 72 79 ) ) PUNCT eurjchem-3 72 80     SPACE eurjchem-3 73 1 115.39 115.39 NUM eurjchem-3 73 2     SPACE eurjchem-3 73 3 115.76 115.76 NUM eurjchem-3 73 4 115.60 115.60 NUM eurjchem-3 73 5 c21‐c22‐c23 c21‐c22‐c23 NUM eurjchem-3 73 6 117.1(3 117.1(3 NUM eurjchem-3 73 7 ) ) PUNCT eurjchem-3 73 8 116.7(3 116.7(3 NUM eurjchem-3 73 9 ) ) PUNCT eurjchem-3 73 10     SPACE eurjchem-3 73 11 117.30 117.30 NUM eurjchem-3 73 12     SPACE eurjchem-3 73 13 117.35 117.35 NUM eurjchem-3 73 14 117.26 117.26 NUM eurjchem-3 73 15 c21‐c22‐c30 c21‐c22‐c30 NOUN eurjchem-3 73 16 124.8(3 124.8(3 NUM eurjchem-3 73 17 ) ) PUNCT eurjchem-3 73 18 124.9(3 124.9(3 NUM eurjchem-3 73 19 ) ) PUNCT eurjchem-3 73 20     SPACE eurjchem-3 73 21 123.70 123.70 NUM eurjchem-3 73 22     SPACE eurjchem-3 73 23 124.17 124.17 NUM eurjchem-3 73 24 123.98 123.98 NUM eurjchem-3 73 25 c23‐c22‐c30 c23‐c22‐c30 NOUN eurjchem-3 73 26 118.1(3 118.1(3 NUM eurjchem-3 73 27 ) ) PUNCT eurjchem-3 73 28 118.4(3 118.4(3 NUM eurjchem-3 73 29 ) ) PUNCT eurjchem-3 73 30     SPACE eurjchem-3 73 31 118.98 118.98 NUM eurjchem-3 73 32     SPACE eurjchem-3 73 33 118.46 118.46 NUM eurjchem-3 73 34 118.75 118.75 NUM eurjchem-3 73 35 c22‐c23‐c25 c22‐c23‐c25 NUM eurjchem-3 73 36 121.1(3 121.1(3 NUM eurjchem-3 73 37 ) ) PUNCT eurjchem-3 73 38 120.4(3 120.4(3 NUM eurjchem-3 73 39 ) ) PUNCT eurjchem-3 73 40     SPACE eurjchem-3 74 1 120.49 120.49 NUM eurjchem-3 74 2     SPACE eurjchem-3 74 3 120.78 120.78 NUM eurjchem-3 74 4 120.59 120.59 NUM eurjchem-3 74 5 c23‐c25‐c27 c23‐c25‐c27 NOUN eurjchem-3 74 6 121.3(3 121.3(3 NUM eurjchem-3 74 7 ) ) PUNCT eurjchem-3 74 8 121.8(3 121.8(3 NUM eurjchem-3 74 9 ) ) PUNCT eurjchem-3 74 10     SPACE eurjchem-3 74 11 120.89 120.89 NUM eurjchem-3 74 12     SPACE eurjchem-3 74 13 121.23 121.23 NUM eurjchem-3 74 14 121.10 121.10 NUM eurjchem-3 74 15 c25‐c27‐c28 c25‐c27‐c28 NOUN eurjchem-3 74 16 116.8(3 116.8(3 NUM eurjchem-3 74 17 ) ) PUNCT eurjchem-3 74 18 116.9(3 116.9(3 NUM eurjchem-3 74 19 ) ) PUNCT eurjchem-3 74 20     SPACE eurjchem-3 74 21 118.27 118.27 NUM eurjchem-3 74 22     SPACE eurjchem-3 74 23 118.66 118.66 NUM eurjchem-3 74 24 116.90 116.90 NUM eurjchem-3 74 25 c25‐c27‐c32 c25‐c27‐c32 NOUN eurjchem-3 74 26 122.0(3 122.0(3 NUM eurjchem-3 74 27 ) ) PUNCT eurjchem-3 74 28 122.0(3 122.0(3 NUM eurjchem-3 74 29 ) ) PUNCT eurjchem-3 74 30     SPACE eurjchem-3 74 31 120.86 120.86 NUM eurjchem-3 74 32     SPACE eurjchem-3 74 33 121.30 121.30 NUM eurjchem-3 74 34 121.08 121.08 NUM eurjchem-3 74 35 c28‐c27‐c32 c28‐c27‐c32 NOUN eurjchem-3 74 36 121.2(3 121.2(3 NUM eurjchem-3 74 37 ) ) PUNCT eurjchem-3 74 38 121.0(3 121.0(3 NUM eurjchem-3 74 39 ) ) PUNCT eurjchem-3 74 40     SPACE eurjchem-3 74 41 120.87 120.87 NUM eurjchem-3 74 42     SPACE eurjchem-3 74 43 121.04 121.04 NUM eurjchem-3 74 44 121.02 121.02 NUM eurjchem-3 74 45 c27‐c28‐c30 c27‐c28‐c30 NOUN eurjchem-3 74 46 122.0(3 122.0(3 NUM eurjchem-3 74 47 ) ) PUNCT eurjchem-3 74 48 121.6(3 121.6(3 NOUN eurjchem-3 74 49 ) ) PUNCT eurjchem-3 74 50     SPACE eurjchem-3 74 51 121.00 121.00 NUM eurjchem-3 74 52     SPACE eurjchem-3 74 53 121.25 121.25 NUM eurjchem-3 74 54 121.17 121.17 NUM eurjchem-3 74 55 c22‐c30‐c28 c22‐c30‐c28 NOUN eurjchem-3 74 56 120.4(3 120.4(3 NUM eurjchem-3 74 57 ) ) PUNCT eurjchem-3 74 58 120.6(3 120.6(3 NUM eurjchem-3 74 59 ) ) PUNCT eurjchem-3 74 60     SPACE eurjchem-3 74 61 120.36 120.36 NUM eurjchem-3 74 62     SPACE eurjchem-3 74 63 120.63 120.63 NUM eurjchem-3 74 64 120.49 120.49 NUM eurjchem-3 74 65 c27‐c32‐c33 c27‐c32‐c33 NUM eurjchem-3 74 66 120.5(3 120.5(3 NUM eurjchem-3 74 67 ) ) PUNCT eurjchem-3 74 68 120.2(3 120.2(3 NUM eurjchem-3 74 69 ) ) PUNCT eurjchem-3 74 70     SPACE eurjchem-3 74 71 120.74 120.74 NUM eurjchem-3 74 72     SPACE eurjchem-3 74 73 120.96 120.96 NUM eurjchem-3 74 74 120.91 120.91 NUM eurjchem-3 74 75 c27‐c32‐c41 c27‐c32‐c41 NOUN eurjchem-3 74 76 121.2(3 121.2(3 NUM eurjchem-3 74 77 ) ) PUNCT eurjchem-3 74 78 120.9(3 120.9(3 NUM eurjchem-3 74 79 ) ) PUNCT eurjchem-3 74 80     SPACE eurjchem-3 75 1 120.64 120.64 NUM eurjchem-3 75 2     SPACE eurjchem-3 75 3 121.00 121.00 NUM eurjchem-3 75 4 120.91 120.91 NUM eurjchem-3 75 5 c33‐c32‐c41 c33‐c32‐c41 NOUN eurjchem-3 75 6 118.2(3 118.2(3 NUM eurjchem-3 75 7 ) ) PUNCT eurjchem-3 75 8 118.9(3 118.9(3 NUM eurjchem-3 75 9 ) ) PUNCT eurjchem-3 75 10     SPACE eurjchem-3 75 11 118.62 118.62 NUM eurjchem-3 75 12     SPACE eurjchem-3 75 13 118.05 118.05 NUM eurjchem-3 75 14 118.19 118.19 NUM eurjchem-3 75 15 c32‐c33‐c35 c32‐c33‐c35 NUM eurjchem-3 75 16 120.8(3 120.8(3 NUM eurjchem-3 75 17 ) ) PUNCT eurjchem-3 75 18 120.4(3 120.4(3 NUM eurjchem-3 75 19 ) ) PUNCT eurjchem-3 75 20     SPACE eurjchem-3 75 21 120.72 120.72 NUM eurjchem-3 75 22     SPACE eurjchem-3 75 23 120.99 120.99 NUM eurjchem-3 75 24 120.94 120.94 NUM eurjchem-3 75 25 c33‐c35‐c37 c33‐c35‐c37 NOUN eurjchem-3 75 26 119.9(3 119.9(3 NUM eurjchem-3 75 27 ) ) PUNCT eurjchem-3 75 28 119.7(3 119.7(3 NUM eurjchem-3 75 29 ) ) PUNCT eurjchem-3 75 30     SPACE eurjchem-3 75 31 120.18 120.18 NUM eurjchem-3 75 32     SPACE eurjchem-3 75 33 120.27 120.27 NUM eurjchem-3 75 34 120.21 120.21 NUM eurjchem-3 75 35 c35‐c37‐c39 c35‐c37‐c39 NOUN eurjchem-3 75 36 120.0(3 120.0(3 NUM eurjchem-3 75 37 ) ) PUNCT eurjchem-3 75 38 120.2(3 120.2(3 NUM eurjchem-3 75 39 ) ) PUNCT eurjchem-3 75 40     SPACE eurjchem-3 75 41 119.62 119.62 NUM eurjchem-3 75 42     SPACE eurjchem-3 75 43 119.40 119.40 NUM eurjchem-3 75 44 119.53 119.53 NUM eurjchem-3 75 45 c37‐c39‐c41 c37‐c39‐c41 NOUN eurjchem-3 75 46 119.9(3 119.9(3 NUM eurjchem-3 75 47 ) ) PUNCT eurjchem-3 75 48 120.2(3 120.2(3 NUM eurjchem-3 75 49 ) ) PUNCT eurjchem-3 75 50     SPACE eurjchem-3 75 51 120.21 120.21 NUM eurjchem-3 75 52     SPACE eurjchem-3 75 53 120.36 120.36 NUM eurjchem-3 75 54 120.26 120.26 NUM eurjchem-3 75 55 c32‐c41‐c39 c32‐c41‐c39 NOUN eurjchem-3 75 56 121.1(3 121.1(3 NUM eurjchem-3 75 57 ) ) PUNCT eurjchem-3 75 58 120.5(3 120.5(3 NUM eurjchem-3 75 59 ) ) PUNCT eurjchem-3 75 60     SPACE eurjchem-3 75 61 120.66 120.66 NUM eurjchem-3 75 62     SPACE eurjchem-3 75 63 120.93 120.93 NUM eurjchem-3 75 64 120.88 120.88 NUM eurjchem-3 75 65 r r NOUN eurjchem-3 75 66 ( ( PUNCT eurjchem-3 75 67 exp exp NOUN eurjchem-3 75 68     SPACE eurjchem-3 75 69 molecule molecule NOUN eurjchem-3 75 70     SPACE eurjchem-3 75 71 a‐theor a‐theor PUNCT eurjchem-3 75 72 ) ) PUNCT eurjchem-3 75 73 0.9783 0.9783 NUM eurjchem-3 75 74     SPACE eurjchem-3 75 75 0.9895 0.9895 NUM eurjchem-3 75 76 0.9911 0.9911 NUM eurjchem-3 75 77 r r NOUN eurjchem-3 75 78     SPACE eurjchem-3 75 79 ( ( PUNCT eurjchem-3 75 80 exp exp NOUN eurjchem-3 75 81     SPACE eurjchem-3 75 82 molecule molecule NOUN eurjchem-3 75 83     SPACE eurjchem-3 75 84 b‐theor b‐theor PUNCT eurjchem-3 75 85 ) ) PUNCT eurjchem-3 76 1 0.9801 0.9801 NUM eurjchem-3 76 2     SPACE eurjchem-3 76 3 0.9881 0.9881 NUM eurjchem-3 76 4 0.9883 0.9883 NUM eurjchem-3 76 5 * * PUNCT eurjchem-3 76 6     SPACE eurjchem-3 76 7 the the DET eurjchem-3 76 8     SPACE eurjchem-3 76 9 structure structure NOUN eurjchem-3 76 10     SPACE eurjchem-3 76 11 parameters parameter NOUN eurjchem-3 76 12     SPACE eurjchem-3 76 13 are be AUX eurjchem-3 76 14     SPACE eurjchem-3 76 15 in in ADP eurjchem-3 76 16     SPACE eurjchem-3 76 17 accordance accordance NOUN eurjchem-3 76 18     SPACE eurjchem-3 76 19 with with ADP eurjchem-3 76 20     SPACE eurjchem-3 76 21 the the DET eurjchem-3 76 22     SPACE eurjchem-3 76 23 atom atom NOUN eurjchem-3 76 24     SPACE eurjchem-3 76 25 numbering numbering NOUN eurjchem-3 76 26     SPACE eurjchem-3 76 27 scheme scheme NOUN eurjchem-3 76 28     SPACE eurjchem-3 76 29 given give VERB eurjchem-3 76 30     SPACE eurjchem-3 76 31 in in ADP eurjchem-3 76 32     SPACE eurjchem-3 76 33 figure figure NOUN eurjchem-3 76 34     SPACE eurjchem-3 76 35 3 3 NUM eurjchem-3 76 36 . . PUNCT eurjchem-3 76 37         SPACE eurjchem-3 76 38 the the DET eurjchem-3 76 39     SPACE eurjchem-3 76 40 main main ADJ eurjchem-3 76 41     SPACE eurjchem-3 76 42 difference difference NOUN eurjchem-3 76 43     SPACE eurjchem-3 76 44 between between ADP eurjchem-3 76 45     SPACE eurjchem-3 76 46 the the DET eurjchem-3 76 47     SPACE eurjchem-3 76 48 two two NUM eurjchem-3 76 49     SPACE eurjchem-3 76 50 independent independent ADJ eurjchem-3 76 51     SPACE eurjchem-3 76 52 molecules molecule NOUN eurjchem-3 76 53     SPACE eurjchem-3 76 54 of of ADP eurjchem-3 76 55     SPACE eurjchem-3 76 56 the the DET eurjchem-3 76 57     SPACE eurjchem-3 76 58 title title NOUN eurjchem-3 76 59     SPACE eurjchem-3 76 60 compound compound NOUN eurjchem-3 76 61     SPACE eurjchem-3 76 62 is be AUX eurjchem-3 76 63     SPACE eurjchem-3 76 64 torsion torsion NOUN eurjchem-3 76 65     SPACE eurjchem-3 76 66 angles angle NOUN eurjchem-3 76 67     SPACE eurjchem-3 76 68 of of ADP eurjchem-3 76 69     SPACE eurjchem-3 76 70 cx08‐ cx08‐ X eurjchem-3 76 71 nx03‐cx07‐nx02 nx03‐cx07‐nx02 NOUN eurjchem-3 76 72 . . PUNCT eurjchem-3 76 73     SPACE eurjchem-3 76 74 thus thus ADV eurjchem-3 76 75 , , PUNCT eurjchem-3 76 76     SPACE eurjchem-3 76 77 the the DET eurjchem-3 76 78     SPACE eurjchem-3 76 79 optimized optimize VERB eurjchem-3 76 80     SPACE eurjchem-3 76 81 molecule molecule NOUN eurjchem-3 76 82     SPACE eurjchem-3 76 83 was be AUX eurjchem-3 76 84     SPACE eurjchem-3 76 85 submitted submit VERB eurjchem-3 76 86     SPACE eurjchem-3 76 87 to to ADP eurjchem-3 76 88     SPACE eurjchem-3 76 89 a a DET eurjchem-3 76 90     SPACE eurjchem-3 76 91 conformation conformation NOUN eurjchem-3 76 92     SPACE eurjchem-3 76 93 analysis analysis NOUN eurjchem-3 76 94 . . PUNCT eurjchem-3 76 95     SPACE eurjchem-3 76 96 for for ADP eurjchem-3 76 97     SPACE eurjchem-3 76 98 calculation calculation NOUN eurjchem-3 76 99     SPACE eurjchem-3 76 100 of of ADP eurjchem-3 76 101     SPACE eurjchem-3 76 102 the the DET eurjchem-3 76 103     SPACE eurjchem-3 76 104 potential potential ADJ eurjchem-3 76 105     SPACE eurjchem-3 76 106 energy energy NOUN eurjchem-3 76 107     SPACE eurjchem-3 76 108 as as ADP eurjchem-3 76 109     SPACE eurjchem-3 76 110 a a DET eurjchem-3 76 111     SPACE eurjchem-3 76 112 function function NOUN eurjchem-3 76 113     SPACE eurjchem-3 76 114 of of ADP eurjchem-3 76 115     SPACE eurjchem-3 76 116 the the DET eurjchem-3 76 117     SPACE eurjchem-3 76 118 cx08‐nx03‐cx07‐nx02 cx08‐nx03‐cx07‐nx02 NOUN eurjchem-3 76 119     SPACE eurjchem-3 76 120 torsion torsion NOUN eurjchem-3 76 121     SPACE eurjchem-3 76 122 angle angle NOUN eurjchem-3 76 123 , , PUNCT eurjchem-3 76 124     SPACE eurjchem-3 76 125 the the DET eurjchem-3 76 126     SPACE eurjchem-3 76 127 θ θ NOUN eurjchem-3 76 128     SPACE eurjchem-3 76 129 was be AUX eurjchem-3 76 130     SPACE eurjchem-3 76 131 varied varied ADJ eurjchem-3 76 132     SPACE eurjchem-3 76 133 from from ADP eurjchem-3 76 134     SPACE eurjchem-3 76 135 0 0 NUM eurjchem-3 76 136     SPACE eurjchem-3 76 137 o o NOUN eurjchem-3 76 138     SPACE eurjchem-3 76 139 to to ADP eurjchem-3 76 140     SPACE eurjchem-3 76 141 360 360 NUM eurjchem-3 76 142     SPACE eurjchem-3 76 143 o o NOUN eurjchem-3 76 144     SPACE eurjchem-3 76 145 with with ADP eurjchem-3 76 146     SPACE eurjchem-3 76 147 a a DET eurjchem-3 76 148     SPACE eurjchem-3 76 149 grid grid NOUN eurjchem-3 76 150     SPACE eurjchem-3 76 151 size size NOUN eurjchem-3 76 152     SPACE eurjchem-3 76 153 of of ADP eurjchem-3 76 154     SPACE eurjchem-3 76 155 10o 10o NOUN eurjchem-3 76 156 . . PUNCT eurjchem-3 76 157     SPACE eurjchem-3 77 1 the the DET eurjchem-3 77 2     SPACE eurjchem-3 77 3 results result NOUN eurjchem-3 77 4     SPACE eurjchem-3 77 5 are be AUX eurjchem-3 77 6     SPACE eurjchem-3 77 7 given give VERB eurjchem-3 77 8     SPACE eurjchem-3 77 9 in in ADP eurjchem-3 77 10     SPACE eurjchem-3 77 11 figure figure NOUN eurjchem-3 77 12     SPACE eurjchem-3 77 13 4 4 NUM eurjchem-3 77 14 . . PUNCT eurjchem-3 77 15     SPACE eurjchem-3 77 16 a a DET eurjchem-3 77 17     SPACE eurjchem-3 77 18 total total NOUN eurjchem-3 77 19     SPACE eurjchem-3 77 20 of of ADP eurjchem-3 77 21     SPACE eurjchem-3 77 22 three three NUM eurjchem-3 77 23     SPACE eurjchem-3 77 24 minima minima PROPN eurjchem-3 77 25     SPACE eurjchem-3 77 26 were be AUX eurjchem-3 77 27     SPACE eurjchem-3 77 28 located locate VERB eurjchem-3 77 29     SPACE eurjchem-3 77 30 from from ADP eurjchem-3 77 31     SPACE eurjchem-3 77 32 the the DET eurjchem-3 77 33     SPACE eurjchem-3 77 34 potential potential ADJ eurjchem-3 77 35     SPACE eurjchem-3 77 36 energy energy NOUN eurjchem-3 77 37     SPACE eurjchem-3 77 38 curve curve NOUN eurjchem-3 77 39 . . PUNCT eurjchem-3 77 40     SPACE eurjchem-3 78 1 the the DET eurjchem-3 78 2     SPACE eurjchem-3 78 3 global global ADJ eurjchem-3 78 4     SPACE eurjchem-3 78 5 minimum minimum NOUN eurjchem-3 78 6     SPACE eurjchem-3 78 7 observed observe VERB eurjchem-3 78 8     SPACE eurjchem-3 78 9 at at ADP eurjchem-3 78 10     SPACE eurjchem-3 78 11 θ θ NOUN eurjchem-3 78 12     SPACE eurjchem-3 78 13 = = NOUN eurjchem-3 78 14     SPACE eurjchem-3 78 15 0o 0o NOUN eurjchem-3 78 16     SPACE eurjchem-3 78 17 ( ( PUNCT eurjchem-3 78 18 oxygen oxygen NOUN eurjchem-3 78 19     SPACE eurjchem-3 78 20 and and CCONJ eurjchem-3 78 21     SPACE eurjchem-3 78 22 sulfur sulfur NOUN eurjchem-3 78 23     SPACE eurjchem-3 78 24 atoms atom NOUN eurjchem-3 78 25     SPACE eurjchem-3 78 26 are be AUX eurjchem-3 78 27     SPACE eurjchem-3 78 28 in in ADP eurjchem-3 78 29     SPACE eurjchem-3 78 30 anti anti ADJ eurjchem-3 78 31     SPACE eurjchem-3 78 32 4 4 NUM eurjchem-3 78 33     SPACE eurjchem-3 78 34 yeşilkaynak yeşilkaynak NOUN eurjchem-3 78 35     SPACE eurjchem-3 78 36 et et NOUN eurjchem-3 78 37     SPACE eurjchem-3 78 38 al al PROPN eurjchem-3 78 39 . . PROPN eurjchem-3 78 40     SPACE eurjchem-3 78 41 / / SYM eurjchem-3 78 42     SPACE eurjchem-3 78 43 european european ADJ eurjchem-3 78 44     SPACE eurjchem-3 78 45 journal journal NOUN eurjchem-3 78 46     SPACE eurjchem-3 78 47 of of ADP eurjchem-3 78 48     SPACE eurjchem-3 78 49 chemistry chemistry NOUN eurjchem-3 78 50     SPACE eurjchem-3 78 51 1 1 NUM eurjchem-3 78 52     SPACE eurjchem-3 78 53 ( ( PUNCT eurjchem-3 78 54 1 1 NUM eurjchem-3 78 55 ) ) PUNCT eurjchem-3 78 56     SPACE eurjchem-3 78 57 ( ( PUNCT eurjchem-3 78 58 2010 2010 NUM eurjchem-3 78 59 ) ) PUNCT eurjchem-3 78 60     SPACE eurjchem-3 78 61 1­5 1­5 NUM eurjchem-3 78 62         SPACE eurjchem-3 78 63 position position NOUN eurjchem-3 78 64 ) ) PUNCT eurjchem-3 78 65     SPACE eurjchem-3 78 66 with with ADP eurjchem-3 78 67     SPACE eurjchem-3 78 68 ‐884832.34 ‐884832.34 NOUN eurjchem-3 78 69     SPACE eurjchem-3 78 70 kcal kcal PROPN eurjchem-3 78 71 / / SYM eurjchem-3 78 72 mol mol PROPN eurjchem-3 78 73 , , PUNCT eurjchem-3 78 74     SPACE eurjchem-3 78 75 while while SCONJ eurjchem-3 78 76     SPACE eurjchem-3 78 77 the the DET eurjchem-3 78 78     SPACE eurjchem-3 78 79 other other ADJ eurjchem-3 78 80     SPACE eurjchem-3 78 81 two two NUM eurjchem-3 78 82     SPACE eurjchem-3 78 83 minima minima NOUN eurjchem-3 78 84 , , PUNCT eurjchem-3 78 85     SPACE eurjchem-3 78 86 19.22 19.22 NUM eurjchem-3 78 87     SPACE eurjchem-3 78 88 kcal kcal PROPN eurjchem-3 78 89 / / SYM eurjchem-3 78 90 mol mol NOUN eurjchem-3 78 91     SPACE eurjchem-3 78 92 and and CCONJ eurjchem-3 78 93     SPACE eurjchem-3 78 94 18.64 18.64 NUM eurjchem-3 78 95     SPACE eurjchem-3 78 96 kcal kcal PROPN eurjchem-3 78 97 / / SYM eurjchem-3 78 98 mol mol PROPN eurjchem-3 78 99     SPACE eurjchem-3 78 100 higher high ADJ eurjchem-3 78 101     SPACE eurjchem-3 78 102 in in ADP eurjchem-3 78 103     SPACE eurjchem-3 78 104 energy energy NOUN eurjchem-3 78 105     SPACE eurjchem-3 78 106 at at ADP eurjchem-3 78 107     SPACE eurjchem-3 78 108 θ θ NOUN eurjchem-3 78 109     SPACE eurjchem-3 78 110 = = NOUN eurjchem-3 78 111     SPACE eurjchem-3 78 112 140o 140o NOUN eurjchem-3 78 113     SPACE eurjchem-3 78 114 and and CCONJ eurjchem-3 78 115     SPACE eurjchem-3 78 116 θ θ NOUN eurjchem-3 78 117     SPACE eurjchem-3 78 118 = = NOUN eurjchem-3 78 119     SPACE eurjchem-3 78 120 220o 220o NUM eurjchem-3 78 121 , , PUNCT eurjchem-3 78 122     SPACE eurjchem-3 78 123 respectively respectively ADV eurjchem-3 78 124 , , PUNCT eurjchem-3 78 125     SPACE eurjchem-3 78 126 corresponding correspond VERB eurjchem-3 78 127     SPACE eurjchem-3 78 128 to to ADP eurjchem-3 78 129     SPACE eurjchem-3 78 130 the the DET eurjchem-3 78 131     SPACE eurjchem-3 78 132 global global ADJ eurjchem-3 78 133     SPACE eurjchem-3 78 134 minimum minimum NOUN eurjchem-3 78 135 . . PUNCT eurjchem-3 78 136     SPACE eurjchem-3 79 1 although although SCONJ eurjchem-3 79 2     SPACE eurjchem-3 79 3 the the DET eurjchem-3 79 4     SPACE eurjchem-3 79 5 structures structure NOUN eurjchem-3 79 6     SPACE eurjchem-3 79 7 of of ADP eurjchem-3 79 8     SPACE eurjchem-3 79 9 these these PRON eurjchem-3 79 10     SPACE eurjchem-3 79 11 two two NUM eurjchem-3 79 12     SPACE eurjchem-3 79 13 minimas minima NOUN eurjchem-3 79 14     SPACE eurjchem-3 79 15 do do AUX eurjchem-3 79 16     SPACE eurjchem-3 79 17 not not PART eurjchem-3 79 18     SPACE eurjchem-3 79 19 agree agree VERB eurjchem-3 79 20     SPACE eurjchem-3 79 21 with with ADP eurjchem-3 79 22     SPACE eurjchem-3 79 23 the the DET eurjchem-3 79 24     SPACE eurjchem-3 79 25 conformations conformation NOUN eurjchem-3 79 26     SPACE eurjchem-3 79 27 found find VERB eurjchem-3 79 28     SPACE eurjchem-3 79 29 in in ADP eurjchem-3 79 30     SPACE eurjchem-3 79 31 the the DET eurjchem-3 79 32     SPACE eurjchem-3 79 33 crystal crystal NOUN eurjchem-3 79 34     SPACE eurjchem-3 79 35 structure structure NOUN eurjchem-3 79 36 , , PUNCT eurjchem-3 79 37     SPACE eurjchem-3 79 38 these these DET eurjchem-3 79 39     SPACE eurjchem-3 79 40 two two NUM eurjchem-3 79 41     SPACE eurjchem-3 79 42 minimum minimum ADJ eurjchem-3 79 43     SPACE eurjchem-3 79 44 energy energy NOUN eurjchem-3 79 45     SPACE eurjchem-3 79 46 states state NOUN eurjchem-3 79 47     SPACE eurjchem-3 79 48 can can AUX eurjchem-3 79 49     SPACE eurjchem-3 79 50 be be AUX eurjchem-3 79 51     SPACE eurjchem-3 79 52 explain explain VERB eurjchem-3 79 53     SPACE eurjchem-3 79 54 by by ADP eurjchem-3 79 55     SPACE eurjchem-3 79 56 the the DET eurjchem-3 79 57     SPACE eurjchem-3 79 58 electrostatic electrostatic ADJ eurjchem-3 79 59     SPACE eurjchem-3 79 60 repulsion repulsion NOUN eurjchem-3 79 61 . . PUNCT eurjchem-3 79 62         SPACE eurjchem-3 79 63 figure figure NOUN eurjchem-3 79 64     SPACE eurjchem-3 79 65 4 4 NUM eurjchem-3 79 66 . . PUNCT eurjchem-3 79 67     SPACE eurjchem-3 79 68 the the DET eurjchem-3 79 69     SPACE eurjchem-3 79 70 potential potential ADJ eurjchem-3 79 71     SPACE eurjchem-3 79 72 energy energy NOUN eurjchem-3 79 73     SPACE eurjchem-3 79 74 curve curve NOUN eurjchem-3 79 75     SPACE eurjchem-3 79 76 of of ADP eurjchem-3 79 77     SPACE eurjchem-3 79 78 optimized optimize VERB eurjchem-3 79 79     SPACE eurjchem-3 79 80 structure structure NOUN eurjchem-3 79 81     SPACE eurjchem-3 79 82 of of ADP eurjchem-3 79 83     SPACE eurjchem-3 79 84 the the DET eurjchem-3 79 85     SPACE eurjchem-3 79 86 title title NOUN eurjchem-3 79 87     SPACE eurjchem-3 79 88 compound compound NOUN eurjchem-3 79 89     SPACE eurjchem-3 79 90 by by ADP eurjchem-3 79 91     SPACE eurjchem-3 79 92 rotating rotate VERB eurjchem-3 79 93     SPACE eurjchem-3 79 94 θ θ NOUN eurjchem-3 79 95     SPACE eurjchem-3 79 96 ( ( PUNCT eurjchem-3 79 97 n4 n4 PROPN eurjchem-3 79 98 / / SYM eurjchem-3 79 99 c20 c20 PROPN eurjchem-3 79 100 / / SYM eurjchem-3 79 101 n6 n6 PROPN eurjchem-3 79 102 / / SYM eurjchem-3 79 103 c21 c21 PROPN eurjchem-3 79 104 ) ) PUNCT eurjchem-3 79 105     SPACE eurjchem-3 79 106 from from ADP eurjchem-3 79 107     SPACE eurjchem-3 79 108 0o 0o NOUN eurjchem-3 79 109     SPACE eurjchem-3 79 110 to to ADP eurjchem-3 79 111     SPACE eurjchem-3 79 112 360o 360o PROPN eurjchem-3 79 113     SPACE eurjchem-3 79 114 ( ( PUNCT eurjchem-3 79 115 dft dft NOUN eurjchem-3 79 116 / / SYM eurjchem-3 79 117 b3lyp/6‐ b3lyp/6‐ NOUN eurjchem-3 79 118 31 31 NUM eurjchem-3 79 119 g g NOUN eurjchem-3 79 120 * * NOUN eurjchem-3 79 121 ) ) PUNCT eurjchem-3 79 122 . . PUNCT eurjchem-3 79 123         SPACE eurjchem-3 80 1 the the DET eurjchem-3 80 2     SPACE eurjchem-3 80 3 obtained obtain VERB eurjchem-3 80 4     SPACE eurjchem-3 80 5 results result NOUN eurjchem-3 80 6     SPACE eurjchem-3 80 7 on on ADP eurjchem-3 80 8     SPACE eurjchem-3 80 9 the the DET eurjchem-3 80 10     SPACE eurjchem-3 80 11 torsion torsion NOUN eurjchem-3 80 12     SPACE eurjchem-3 80 13 angle angle NOUN eurjchem-3 80 14     SPACE eurjchem-3 80 15 at at ADP eurjchem-3 80 16     SPACE eurjchem-3 80 17 0o 0o PROPN eurjchem-3 80 18     SPACE eurjchem-3 80 19 agree agree VERB eurjchem-3 80 20     SPACE eurjchem-3 80 21 with with ADP eurjchem-3 80 22     SPACE eurjchem-3 80 23 the the DET eurjchem-3 80 24     SPACE eurjchem-3 80 25 single single ADJ eurjchem-3 80 26     SPACE eurjchem-3 80 27 crystal crystal NOUN eurjchem-3 80 28     SPACE eurjchem-3 80 29 structure structure NOUN eurjchem-3 80 30     SPACE eurjchem-3 80 31 data data PROPN eurjchem-3 80 32     SPACE eurjchem-3 80 33 and and CCONJ eurjchem-3 80 34     SPACE eurjchem-3 80 35 an an DET eurjchem-3 80 36     SPACE eurjchem-3 80 37 intramolecular intramolecular ADJ eurjchem-3 80 38     SPACE eurjchem-3 80 39 n‐h•••o n‐h•••o NOUN eurjchem-3 80 40     SPACE eurjchem-3 80 41 hydrogen hydrogen NOUN eurjchem-3 80 42     SPACE eurjchem-3 80 43 bonding bonding NOUN eurjchem-3 80 44     SPACE eurjchem-3 80 45 interaction interaction NOUN eurjchem-3 80 46 . . PUNCT eurjchem-3 80 47     SPACE eurjchem-3 80 48 in in ADP eurjchem-3 80 49     SPACE eurjchem-3 80 50 addition addition NOUN eurjchem-3 80 51 , , PUNCT eurjchem-3 80 52     SPACE eurjchem-3 80 53 the the DET eurjchem-3 80 54     SPACE eurjchem-3 80 55 points point NOUN eurjchem-3 80 56     SPACE eurjchem-3 80 57 on on ADP eurjchem-3 80 58     SPACE eurjchem-3 80 59 the the DET eurjchem-3 80 60     SPACE eurjchem-3 80 61 energy energy NOUN eurjchem-3 80 62     SPACE eurjchem-3 80 63 curve curve NOUN eurjchem-3 80 64     SPACE eurjchem-3 80 65 at at ADP eurjchem-3 80 66     SPACE eurjchem-3 80 67 θ θ NOUN eurjchem-3 80 68     SPACE eurjchem-3 80 69 = = NOUN eurjchem-3 80 70     SPACE eurjchem-3 80 71 110o 110o PROPN eurjchem-3 80 72     SPACE eurjchem-3 80 73 ( ( PUNCT eurjchem-3 80 74 e e PROPN eurjchem-3 80 75     SPACE eurjchem-3 80 76 = = NOUN eurjchem-3 80 77     SPACE eurjchem-3 80 78 19.90 19.90 NUM eurjchem-3 80 79     SPACE eurjchem-3 80 80 kcal kcal PROPN eurjchem-3 80 81 / / SYM eurjchem-3 80 82 mol mol NOUN eurjchem-3 80 83 ) ) PUNCT eurjchem-3 80 84 , , PUNCT eurjchem-3 80 85     SPACE eurjchem-3 80 86 180o 180o PROPN eurjchem-3 80 87     SPACE eurjchem-3 80 88 ( ( PUNCT eurjchem-3 80 89 e e PROPN eurjchem-3 80 90     SPACE eurjchem-3 80 91 = = NOUN eurjchem-3 80 92     SPACE eurjchem-3 80 93 20.62 20.62 NUM eurjchem-3 80 94     SPACE eurjchem-3 80 95 kcal kcal PROPN eurjchem-3 80 96 / / SYM eurjchem-3 80 97 mol mol NOUN eurjchem-3 80 98 ) ) PUNCT eurjchem-3 80 99     SPACE eurjchem-3 80 100 ( ( PUNCT eurjchem-3 80 101 oxygen oxygen NOUN eurjchem-3 80 102     SPACE eurjchem-3 80 103 and and CCONJ eurjchem-3 80 104     SPACE eurjchem-3 80 105 sulfur sulfur NOUN eurjchem-3 80 106     SPACE eurjchem-3 80 107 are be AUX eurjchem-3 80 108     SPACE eurjchem-3 80 109 in in ADP eurjchem-3 80 110     SPACE eurjchem-3 80 111 syn syn NOUN eurjchem-3 80 112     SPACE eurjchem-3 80 113 position position NOUN eurjchem-3 80 114 ) ) PUNCT eurjchem-3 80 115     SPACE eurjchem-3 80 116 and and CCONJ eurjchem-3 80 117     SPACE eurjchem-3 80 118 260o 260o NOUN eurjchem-3 80 119     SPACE eurjchem-3 80 120 ( ( PUNCT eurjchem-3 80 121 e e PROPN eurjchem-3 80 122     SPACE eurjchem-3 80 123 = = NOUN eurjchem-3 80 124     SPACE eurjchem-3 80 125 19.37 19.37 NUM eurjchem-3 80 126     SPACE eurjchem-3 80 127 kcal kcal PROPN eurjchem-3 80 128 / / SYM eurjchem-3 80 129 mol mol NOUN eurjchem-3 80 130 ) ) PUNCT eurjchem-3 80 131     SPACE eurjchem-3 80 132 torsion torsion NOUN eurjchem-3 80 133     SPACE eurjchem-3 80 134 angles angle NOUN eurjchem-3 80 135     SPACE eurjchem-3 80 136 can can AUX eurjchem-3 80 137 not not PART eurjchem-3 80 138     SPACE eurjchem-3 80 139 form form VERB eurjchem-3 80 140     SPACE eurjchem-3 80 141 an an DET eurjchem-3 80 142     SPACE eurjchem-3 80 143 intramolecular intramolecular ADJ eurjchem-3 80 144     SPACE eurjchem-3 80 145 n‐h•••o n‐h•••o ADJ eurjchem-3 80 146     SPACE eurjchem-3 80 147 hydrogen hydrogen NOUN eurjchem-3 80 148     SPACE eurjchem-3 80 149 bonding bonding NOUN eurjchem-3 80 150     SPACE eurjchem-3 80 151 interaction interaction NOUN eurjchem-3 80 152 , , PUNCT eurjchem-3 80 153     SPACE eurjchem-3 80 154 thus thus ADV eurjchem-3 80 155     SPACE eurjchem-3 80 156 they they PRON eurjchem-3 80 157     SPACE eurjchem-3 80 158 exist exist VERB eurjchem-3 80 159     SPACE eurjchem-3 80 160 at at ADP eurjchem-3 80 161     SPACE eurjchem-3 80 162 higher high ADJ eurjchem-3 80 163     SPACE eurjchem-3 80 164 energy energy NOUN eurjchem-3 80 165     SPACE eurjchem-3 80 166 states state NOUN eurjchem-3 80 167 . . PUNCT eurjchem-3 80 168     SPACE eurjchem-3 81 1 the the DET eurjchem-3 81 2     SPACE eurjchem-3 81 3 calculated calculate VERB eurjchem-3 81 4     SPACE eurjchem-3 81 5 energy energy NOUN eurjchem-3 81 6     SPACE eurjchem-3 81 7 value value NOUN eurjchem-3 81 8     SPACE eurjchem-3 81 9 at at ADP eurjchem-3 81 10     SPACE eurjchem-3 81 11 θ θ NOUN eurjchem-3 81 12     SPACE eurjchem-3 81 13 = = NOUN eurjchem-3 81 14     SPACE eurjchem-3 81 15 8.1o 8.1o NOUN eurjchem-3 81 16     SPACE eurjchem-3 81 17 with with ADP eurjchem-3 81 18     SPACE eurjchem-3 81 19 dft dft PROPN eurjchem-3 81 20 / / SYM eurjchem-3 81 21 b3lyp/6‐31 b3lyp/6‐31 NOUN eurjchem-3 81 22 g g NOUN eurjchem-3 81 23 * * PUNCT eurjchem-3 81 24     SPACE eurjchem-3 81 25 is be AUX eurjchem-3 81 26     SPACE eurjchem-3 81 27 ‐1410.0905584 ‐1410.0905584 NOUN eurjchem-3 81 28     SPACE eurjchem-3 81 29 au au NOUN eurjchem-3 81 30     SPACE eurjchem-3 81 31 ( ( PUNCT eurjchem-3 81 32 e e VERB eurjchem-3 81 33     SPACE eurjchem-3 81 34 = = NOUN eurjchem-3 81 35     SPACE eurjchem-3 81 36 0.52 0.52 NUM eurjchem-3 81 37     SPACE eurjchem-3 81 38 kcal kcal PROPN eurjchem-3 81 39 / / SYM eurjchem-3 81 40 mol mol NOUN eurjchem-3 81 41 ) ) PUNCT eurjchem-3 81 42 . . PUNCT eurjchem-3 81 43     SPACE eurjchem-3 82 1 since since SCONJ eurjchem-3 82 2     SPACE eurjchem-3 82 3 the the DET eurjchem-3 82 4     SPACE eurjchem-3 82 5 energy energy NOUN eurjchem-3 82 6     SPACE eurjchem-3 82 7 barrier barrier NOUN eurjchem-3 82 8     SPACE eurjchem-3 82 9 between between ADP eurjchem-3 82 10     SPACE eurjchem-3 82 11 the the DET eurjchem-3 82 12     SPACE eurjchem-3 82 13 observed observe VERB eurjchem-3 82 14     SPACE eurjchem-3 82 15 two two NUM eurjchem-3 82 16     SPACE eurjchem-3 82 17 conformers conformer NOUN eurjchem-3 82 18     SPACE eurjchem-3 82 19 ( ( PUNCT eurjchem-3 82 20 θ θ NOUN eurjchem-3 82 21     SPACE eurjchem-3 82 22 = = NOUN eurjchem-3 82 23     SPACE eurjchem-3 82 24 ‐0.1 ‐0.1 NOUN eurjchem-3 82 25     SPACE eurjchem-3 82 26 and and CCONJ eurjchem-3 82 27     SPACE eurjchem-3 82 28 8.1o 8.1o NOUN eurjchem-3 82 29 ) ) PUNCT eurjchem-3 82 30     SPACE eurjchem-3 82 31 from from ADP eurjchem-3 82 32     SPACE eurjchem-3 82 33 single single ADJ eurjchem-3 82 34     SPACE eurjchem-3 82 35 crystal crystal NOUN eurjchem-3 82 36     SPACE eurjchem-3 82 37 x‐ray x‐ray PROPN eurjchem-3 82 38     SPACE eurjchem-3 82 39 diffraction diffraction NOUN eurjchem-3 82 40     SPACE eurjchem-3 82 41 study study NOUN eurjchem-3 82 42     SPACE eurjchem-3 82 43 is be AUX eurjchem-3 82 44     SPACE eurjchem-3 82 45 lower low ADJ eurjchem-3 82 46     SPACE eurjchem-3 82 47 than than ADP eurjchem-3 82 48     SPACE eurjchem-3 82 49 0.6 0.6 NUM eurjchem-3 82 50     SPACE eurjchem-3 82 51 kcal kcal PROPN eurjchem-3 82 52 / / SYM eurjchem-3 82 53 mol mol PROPN eurjchem-3 82 54     SPACE eurjchem-3 82 55 ( ( PUNCT eurjchem-3 82 56 rt rt PROPN eurjchem-3 82 57 ) ) PUNCT eurjchem-3 82 58 , , PUNCT eurjchem-3 82 59     SPACE eurjchem-3 82 60 some some DET eurjchem-3 82 61     SPACE eurjchem-3 82 62 inter‐ inter‐ NOUN eurjchem-3 82 63 conversion conversion NOUN eurjchem-3 82 64     SPACE eurjchem-3 82 65 can can AUX eurjchem-3 82 66     SPACE eurjchem-3 82 67 be be AUX eurjchem-3 82 68     SPACE eurjchem-3 82 69 expected expect VERB eurjchem-3 82 70 . . PUNCT eurjchem-3 82 71     SPACE eurjchem-3 82 72 this this DET eurjchem-3 82 73     SPACE eurjchem-3 82 74 energy energy NOUN eurjchem-3 82 75     SPACE eurjchem-3 82 76 values value NOUN eurjchem-3 82 77     SPACE eurjchem-3 82 78 explain explain VERB eurjchem-3 82 79     SPACE eurjchem-3 82 80 two two NUM eurjchem-3 82 81     SPACE eurjchem-3 82 82 crystallographically crystallographically ADV eurjchem-3 82 83     SPACE eurjchem-3 82 84 independent independent ADJ eurjchem-3 82 85     SPACE eurjchem-3 82 86 molecules molecule NOUN eurjchem-3 82 87     SPACE eurjchem-3 82 88 a a PRON eurjchem-3 82 89     SPACE eurjchem-3 82 90 and and CCONJ eurjchem-3 82 91     SPACE eurjchem-3 82 92 b b NOUN eurjchem-3 82 93     SPACE eurjchem-3 82 94 in in ADP eurjchem-3 82 95     SPACE eurjchem-3 82 96 the the DET eurjchem-3 82 97     SPACE eurjchem-3 82 98 crystal crystal NOUN eurjchem-3 82 99     SPACE eurjchem-3 82 100 structure structure NOUN eurjchem-3 82 101     SPACE eurjchem-3 82 102 of of ADP eurjchem-3 82 103     SPACE eurjchem-3 82 104 the the DET eurjchem-3 82 105     SPACE eurjchem-3 82 106 title title NOUN eurjchem-3 82 107     SPACE eurjchem-3 82 108 compound compound NOUN eurjchem-3 82 109 . . PUNCT eurjchem-3 82 110         SPACE eurjchem-3 83 1 table table NOUN eurjchem-3 83 2     SPACE eurjchem-3 83 3 4 4 NUM eurjchem-3 83 4 . . PUNCT eurjchem-3 83 5     SPACE eurjchem-3 83 6 hydrogen‐bond hydrogen‐bond PRON eurjchem-3 83 7     SPACE eurjchem-3 83 8 geometry geometry NOUN eurjchem-3 83 9     SPACE eurjchem-3 83 10 ( ( PUNCT eurjchem-3 83 11 å å PROPN eurjchem-3 83 12 , , PUNCT eurjchem-3 83 13     SPACE eurjchem-3 83 14 ° ° NOUN eurjchem-3 83 15 ) ) PUNCT eurjchem-3 83 16 . . PUNCT eurjchem-3 83 17     SPACE eurjchem-3 84 1 d d X eurjchem-3 84 2 — — PUNCT eurjchem-3 84 3 h···a h···a PROPN eurjchem-3 84 4     SPACE eurjchem-3 84 5 d d PROPN eurjchem-3 84 6 — — PUNCT eurjchem-3 84 7 h h NOUN eurjchem-3 84 8     SPACE eurjchem-3 84 9 h···a h···a PROPN eurjchem-3 84 10     SPACE eurjchem-3 84 11 d···a d···a PROPN eurjchem-3 84 12     SPACE eurjchem-3 84 13 d d PROPN eurjchem-3 84 14 — — PUNCT eurjchem-3 84 15 h···a h···a PROPN eurjchem-3 84 16     SPACE eurjchem-3 84 17 n102 n102 PRON eurjchem-3 84 18 — — PUNCT eurjchem-3 84 19 h10d···o101 h10d···o101 NOUN eurjchem-3 84 20     SPACE eurjchem-3 84 21 0.88 0.88 NUM eurjchem-3 84 22     SPACE eurjchem-3 84 23 1.86 1.86 NUM eurjchem-3 84 24 2.625(3 2.625(3 NUM eurjchem-3 84 25 ) ) PUNCT eurjchem-3 84 26     SPACE eurjchem-3 84 27 144 144 NUM eurjchem-3 84 28 n202 n202 PROPN eurjchem-3 84 29 — — PUNCT eurjchem-3 84 30 h20d···o201 h20d···o201 NOUN eurjchem-3 84 31     SPACE eurjchem-3 84 32 0.88 0.88 NUM eurjchem-3 84 33     SPACE eurjchem-3 84 34 1.89 1.89 NUM eurjchem-3 84 35 2.637(3 2.637(3 NUM eurjchem-3 84 36 ) ) PUNCT eurjchem-3 84 37     SPACE eurjchem-3 84 38 142 142 NUM eurjchem-3 84 39 n103 n103 NUM eurjchem-3 84 40     SPACE eurjchem-3 84 41 h10e h10e PRON eurjchem-3 84 42     SPACE eurjchem-3 84 43 s201i s201i PROPN eurjchem-3 84 44         SPACE eurjchem-3 84 45 0.88 0.88 NUM eurjchem-3 84 46     SPACE eurjchem-3 84 47 2.95 2.95 NUM eurjchem-3 84 48 3.718(2 3.718(2 NUM eurjchem-3 84 49 ) ) PUNCT eurjchem-3 84 50     SPACE eurjchem-3 84 51 146.9 146.9 NUM eurjchem-3 84 52 n203 n203 NUM eurjchem-3 84 53     SPACE eurjchem-3 84 54 h20e h20e NOUN eurjchem-3 84 55     SPACE eurjchem-3 84 56 s101ii s101ii NOUN eurjchem-3 84 57         SPACE eurjchem-3 84 58 0.88 0.88 NUM eurjchem-3 84 59     SPACE eurjchem-3 84 60 2.99 2.99 NUM eurjchem-3 84 61 3.817(2 3.817(2 NUM eurjchem-3 84 62 ) ) PUNCT eurjchem-3 84 63     SPACE eurjchem-3 84 64 158.2 158.2 NUM eurjchem-3 84 65 symmetry symmetry NOUN eurjchem-3 84 66     SPACE eurjchem-3 84 67 codes code NOUN eurjchem-3 84 68 , , PUNCT eurjchem-3 84 69     SPACE eurjchem-3 84 70 i i PRON eurjchem-3 84 71 : : PUNCT eurjchem-3 84 72     SPACE eurjchem-3 84 73 x x NOUN eurjchem-3 84 74 , , PUNCT eurjchem-3 84 75     SPACE eurjchem-3 84 76 y y PROPN eurjchem-3 84 77 , , PUNCT eurjchem-3 84 78     SPACE eurjchem-3 84 79 1+z 1+z NUM eurjchem-3 84 80 ; ; PUNCT eurjchem-3 84 81     SPACE eurjchem-3 84 82 ii ii PROPN eurjchem-3 84 83 : : PUNCT eurjchem-3 84 84     SPACE eurjchem-3 84 85 x x NOUN eurjchem-3 84 86 , , PUNCT eurjchem-3 84 87     SPACE eurjchem-3 84 88 y y PROPN eurjchem-3 84 89 , , PUNCT eurjchem-3 84 90     SPACE eurjchem-3 84 91 ‐1+z ‐1+z PROPN eurjchem-3 84 92 . . PUNCT eurjchem-3 84 93         SPACE eurjchem-3 84 94 the the DET eurjchem-3 84 95     SPACE eurjchem-3 84 96 molecular molecular ADJ eurjchem-3 84 97     SPACE eurjchem-3 84 98 electrostatic electrostatic ADJ eurjchem-3 84 99     SPACE eurjchem-3 84 100 potential potential ADJ eurjchem-3 84 101     SPACE eurjchem-3 84 102 maps map NOUN eurjchem-3 84 103     SPACE eurjchem-3 84 104 were be AUX eurjchem-3 84 105     SPACE eurjchem-3 84 106 calculated calculate VERB eurjchem-3 84 107     SPACE eurjchem-3 84 108 using use VERB eurjchem-3 84 109     SPACE eurjchem-3 84 110 the the DET eurjchem-3 84 111     SPACE eurjchem-3 84 112 spartan spartan ADJ eurjchem-3 84 113     SPACE eurjchem-3 84 114 06 06 NUM eurjchem-3 84 115     SPACE eurjchem-3 84 116 program program NOUN eurjchem-3 84 117     SPACE eurjchem-3 84 118 package package NOUN eurjchem-3 84 119     SPACE eurjchem-3 84 120 graphic graphic ADJ eurjchem-3 84 121     SPACE eurjchem-3 84 122 module module NOUN eurjchem-3 84 123     SPACE eurjchem-3 84 124 for for ADP eurjchem-3 84 125     SPACE eurjchem-3 84 126 θ θ NOUN eurjchem-3 84 127     SPACE eurjchem-3 84 128 = = NOUN eurjchem-3 84 129     SPACE eurjchem-3 84 130 0o 0o NUM eurjchem-3 84 131     SPACE eurjchem-3 84 132 ( ( PUNCT eurjchem-3 84 133 anti anti ADJ eurjchem-3 84 134 ) ) PUNCT eurjchem-3 84 135     SPACE eurjchem-3 84 136 and and CCONJ eurjchem-3 84 137     SPACE eurjchem-3 84 138 180o 180o PROPN eurjchem-3 84 139     SPACE eurjchem-3 84 140 ( ( PUNCT eurjchem-3 84 141 syn syn NOUN eurjchem-3 84 142 ) ) PUNCT eurjchem-3 84 143     SPACE eurjchem-3 84 144 conformers conformer VERB eurjchem-3 84 145     SPACE eurjchem-3 84 146 with with ADP eurjchem-3 84 147     SPACE eurjchem-3 84 148 the the DET eurjchem-3 84 149     SPACE eurjchem-3 84 150 minimum minimum NOUN eurjchem-3 84 151     SPACE eurjchem-3 84 152 and and CCONJ eurjchem-3 84 153     SPACE eurjchem-3 84 154 the the DET eurjchem-3 84 155     SPACE eurjchem-3 84 156 maximum maximum ADJ eurjchem-3 84 157     SPACE eurjchem-3 84 158 energy energy NOUN eurjchem-3 84 159     SPACE eurjchem-3 84 160 states state NOUN eurjchem-3 84 161 , , PUNCT eurjchem-3 84 162     SPACE eurjchem-3 84 163 respectively respectively ADV eurjchem-3 84 164 . . PUNCT eurjchem-3 84 165     SPACE eurjchem-3 84 166 the the DET eurjchem-3 84 167     SPACE eurjchem-3 84 168 molecular molecular ADJ eurjchem-3 84 169     SPACE eurjchem-3 84 170 electrostatic electrostatic ADJ eurjchem-3 84 171     SPACE eurjchem-3 84 172 potential potential ADJ eurjchem-3 84 173     SPACE eurjchem-3 84 174 surfaces surface NOUN eurjchem-3 84 175     SPACE eurjchem-3 84 176 of of ADP eurjchem-3 84 177     SPACE eurjchem-3 84 178 the the DET eurjchem-3 84 179     SPACE eurjchem-3 84 180 conformers conformer NOUN eurjchem-3 84 181     SPACE eurjchem-3 84 182 of of ADP eurjchem-3 84 183     SPACE eurjchem-3 84 184 the the DET eurjchem-3 84 185     SPACE eurjchem-3 84 186 title title NOUN eurjchem-3 84 187     SPACE eurjchem-3 84 188 compound compound NOUN eurjchem-3 84 189     SPACE eurjchem-3 84 190 are be AUX eurjchem-3 84 191     SPACE eurjchem-3 84 192 electrostatic electrostatic ADJ eurjchem-3 84 193     SPACE eurjchem-3 84 194 potentials potential NOUN eurjchem-3 84 195     SPACE eurjchem-3 84 196 encoded encode VERB eurjchem-3 84 197     SPACE eurjchem-3 84 198 onto onto ADP eurjchem-3 84 199     SPACE eurjchem-3 84 200 total total ADJ eurjchem-3 84 201     SPACE eurjchem-3 84 202 electron electron NOUN eurjchem-3 84 203     SPACE eurjchem-3 84 204 density density NOUN eurjchem-3 84 205     SPACE eurjchem-3 84 206 surface surface NOUN eurjchem-3 84 207     SPACE eurjchem-3 84 208 of of ADP eurjchem-3 84 209     SPACE eurjchem-3 84 210 constant constant ADJ eurjchem-3 84 211     SPACE eurjchem-3 84 212 electron electron NOUN eurjchem-3 84 213     SPACE eurjchem-3 84 214 density density NOUN eurjchem-3 84 215     SPACE eurjchem-3 84 216 ( ( PUNCT eurjchem-3 84 217 0.002 0.002 NUM eurjchem-3 84 218     SPACE eurjchem-3 84 219 e e NOUN eurjchem-3 84 220 / / SYM eurjchem-3 84 221 a.u.3 a.u.3 ADJ eurjchem-3 84 222 ) ) PUNCT eurjchem-3 84 223 . . PUNCT eurjchem-3 84 224     SPACE eurjchem-3 85 1 the the DET eurjchem-3 85 2     SPACE eurjchem-3 85 3 molecular molecular ADJ eurjchem-3 85 4     SPACE eurjchem-3 85 5 electrostatic electrostatic ADJ eurjchem-3 85 6     SPACE eurjchem-3 85 7 potential potential ADJ eurjchem-3 85 8     SPACE eurjchem-3 85 9 maps map NOUN eurjchem-3 85 10     SPACE eurjchem-3 85 11 of of ADP eurjchem-3 85 12     SPACE eurjchem-3 85 13 the the DET eurjchem-3 85 14     SPACE eurjchem-3 85 15 conformers conformer NOUN eurjchem-3 85 16     SPACE eurjchem-3 85 17 are be AUX eurjchem-3 85 18     SPACE eurjchem-3 85 19 presented present VERB eurjchem-3 85 20     SPACE eurjchem-3 85 21 in in ADP eurjchem-3 85 22     SPACE eurjchem-3 85 23 figure figure NOUN eurjchem-3 85 24     SPACE eurjchem-3 85 25 5 5 NUM eurjchem-3 85 26 . . PUNCT eurjchem-3 85 27       SPACE eurjchem-3 85 28 these these DET eurjchem-3 85 29     SPACE eurjchem-3 85 30 molecular molecular ADJ eurjchem-3 85 31     SPACE eurjchem-3 85 32 electrostatic electrostatic ADJ eurjchem-3 85 33     SPACE eurjchem-3 85 34 potential potential ADJ eurjchem-3 85 35     SPACE eurjchem-3 85 36 maps map NOUN eurjchem-3 85 37     SPACE eurjchem-3 85 38 provide provide VERB eurjchem-3 85 39     SPACE eurjchem-3 85 40 the the DET eurjchem-3 85 41     SPACE eurjchem-3 85 42 isosurface isosurface NOUN eurjchem-3 85 43     SPACE eurjchem-3 85 44 values value NOUN eurjchem-3 85 45     SPACE eurjchem-3 85 46 with with ADP eurjchem-3 85 47     SPACE eurjchem-3 85 48 the the DET eurjchem-3 85 49     SPACE eurjchem-3 85 50 location location NOUN eurjchem-3 85 51     SPACE eurjchem-3 85 52 of of ADP eurjchem-3 85 53     SPACE eurjchem-3 85 54 negative negative ADJ eurjchem-3 85 55     SPACE eurjchem-3 85 56 and and CCONJ eurjchem-3 85 57     SPACE eurjchem-3 85 58 positive positive ADJ eurjchem-3 85 59     SPACE eurjchem-3 85 60 electrostatic electrostatic ADJ eurjchem-3 85 61     SPACE eurjchem-3 85 62 potentials potential NOUN eurjchem-3 85 63 . . PUNCT eurjchem-3 85 64     SPACE eurjchem-3 86 1 the the DET eurjchem-3 86 2     SPACE eurjchem-3 86 3 differences difference NOUN eurjchem-3 86 4     SPACE eurjchem-3 86 5 between between ADP eurjchem-3 86 6     SPACE eurjchem-3 86 7 nucleo nucleo ADJ eurjchem-3 86 8     SPACE eurjchem-3 86 9 philicity philicity NOUN eurjchem-3 86 10     SPACE eurjchem-3 86 11 and and CCONJ eurjchem-3 86 12     SPACE eurjchem-3 86 13 electrophilicity electrophilicity NOUN eurjchem-3 86 14     SPACE eurjchem-3 86 15 may may AUX eurjchem-3 86 16     SPACE eurjchem-3 86 17 affect affect VERB eurjchem-3 86 18     SPACE eurjchem-3 86 19 its its PRON eurjchem-3 86 20     SPACE eurjchem-3 86 21 the the DET eurjchem-3 86 22     SPACE eurjchem-3 86 23 proton proton NOUN eurjchem-3 86 24     SPACE eurjchem-3 86 25 donating donating NOUN eurjchem-3 86 26     SPACE eurjchem-3 86 27 or or CCONJ eurjchem-3 86 28     SPACE eurjchem-3 86 29 accepting accept VERB eurjchem-3 86 30     SPACE eurjchem-3 86 31 ability ability NOUN eurjchem-3 86 32     SPACE eurjchem-3 86 33 of of ADP eurjchem-3 86 34     SPACE eurjchem-3 86 35 the the DET eurjchem-3 86 36     SPACE eurjchem-3 86 37 compound compound NOUN eurjchem-3 86 38 . . PUNCT eurjchem-3 86 39     SPACE eurjchem-3 86 40 this this PRON eurjchem-3 86 41 , , PUNCT eurjchem-3 86 42     SPACE eurjchem-3 86 43 in in ADP eurjchem-3 86 44     SPACE eurjchem-3 86 45 turn turn NOUN eurjchem-3 86 46 , , PUNCT eurjchem-3 86 47     SPACE eurjchem-3 86 48 may may AUX eurjchem-3 86 49     SPACE eurjchem-3 86 50 influence influence VERB eurjchem-3 86 51     SPACE eurjchem-3 86 52 the the DET eurjchem-3 86 53     SPACE eurjchem-3 86 54 intermolecular intermolecular ADJ eurjchem-3 86 55     SPACE eurjchem-3 86 56 hydrogen hydrogen NOUN eurjchem-3 86 57     SPACE eurjchem-3 86 58 bond bond NOUN eurjchem-3 86 59     SPACE eurjchem-3 86 60 formation formation NOUN eurjchem-3 86 61 . . PUNCT eurjchem-3 86 62     SPACE eurjchem-3 87 1 as as SCONJ eurjchem-3 87 2     SPACE eurjchem-3 87 3 seen see VERB eurjchem-3 87 4     SPACE eurjchem-3 87 5 in in ADP eurjchem-3 87 6     SPACE eurjchem-3 87 7 figure figure NOUN eurjchem-3 87 8     SPACE eurjchem-3 87 9 5 5 NUM eurjchem-3 87 10 , , PUNCT eurjchem-3 87 11     SPACE eurjchem-3 87 12 the the DET eurjchem-3 87 13     SPACE eurjchem-3 87 14 negative negative NOUN eurjchem-3 87 15     SPACE eurjchem-3 87 16 and and CCONJ eurjchem-3 87 17     SPACE eurjchem-3 87 18 positive positive ADJ eurjchem-3 87 19     SPACE eurjchem-3 87 20 potentials potential VERB eurjchem-3 87 21     SPACE eurjchem-3 87 22 in in ADP eurjchem-3 87 23     SPACE eurjchem-3 87 24 the the DET eurjchem-3 87 25     SPACE eurjchem-3 87 26 anti anti ADJ eurjchem-3 87 27     SPACE eurjchem-3 87 28 structure structure NOUN eurjchem-3 87 29     SPACE eurjchem-3 87 30 are be AUX eurjchem-3 87 31     SPACE eurjchem-3 87 32 dispersing disperse VERB eurjchem-3 87 33     SPACE eurjchem-3 87 34 more more ADV eurjchem-3 87 35     SPACE eurjchem-3 87 36 homogeneously homogeneously ADV eurjchem-3 87 37     SPACE eurjchem-3 87 38 than than ADP eurjchem-3 87 39     SPACE eurjchem-3 87 40 the the DET eurjchem-3 87 41     SPACE eurjchem-3 87 42 syn‐ syn‐ NOUN eurjchem-3 87 43 structure structure NOUN eurjchem-3 87 44 . . PUNCT eurjchem-3 87 45     SPACE eurjchem-3 87 46 in in ADP eurjchem-3 87 47     SPACE eurjchem-3 87 48 addition addition NOUN eurjchem-3 87 49 , , PUNCT eurjchem-3 87 50     SPACE eurjchem-3 87 51 the the DET eurjchem-3 87 52     SPACE eurjchem-3 87 53 calculated calculate VERB eurjchem-3 87 54     SPACE eurjchem-3 87 55 dipole dipole NOUN eurjchem-3 87 56     SPACE eurjchem-3 87 57 moment moment NOUN eurjchem-3 87 58     SPACE eurjchem-3 87 59 values value NOUN eurjchem-3 87 60     SPACE eurjchem-3 87 61 ( ( PUNCT eurjchem-3 87 62 syn‐conformer syn‐conformer NOUN eurjchem-3 87 63     SPACE eurjchem-3 87 64 = = NOUN eurjchem-3 87 65     SPACE eurjchem-3 87 66 6.316 6.316 NUM eurjchem-3 87 67     SPACE eurjchem-3 87 68 debye debye NOUN eurjchem-3 87 69     SPACE eurjchem-3 87 70 and and CCONJ eurjchem-3 87 71     SPACE eurjchem-3 87 72 anti‐conformer anti‐conformer NOUN eurjchem-3 87 73     SPACE eurjchem-3 87 74 = = NOUN eurjchem-3 87 75     SPACE eurjchem-3 87 76 3.203 3.203 NUM eurjchem-3 87 77     SPACE eurjchem-3 87 78 debye debye ADJ eurjchem-3 87 79 ) ) PUNCT eurjchem-3 87 80     SPACE eurjchem-3 87 81 are be AUX eurjchem-3 87 82     SPACE eurjchem-3 87 83 in in ADP eurjchem-3 87 84     SPACE eurjchem-3 87 85 agreement agreement NOUN eurjchem-3 87 86     SPACE eurjchem-3 87 87 with with ADP eurjchem-3 87 88     SPACE eurjchem-3 87 89 these these DET eurjchem-3 87 90     SPACE eurjchem-3 87 91 results result NOUN eurjchem-3 87 92 . . PUNCT eurjchem-3 87 93     SPACE eurjchem-3 88 1 the the DET eurjchem-3 88 2     SPACE eurjchem-3 88 3 single single ADJ eurjchem-3 88 4     SPACE eurjchem-3 88 5 crystal crystal NOUN eurjchem-3 88 6     SPACE eurjchem-3 88 7 x‐ray x‐ray PROPN eurjchem-3 88 8     SPACE eurjchem-3 88 9 diffraction diffraction NOUN eurjchem-3 88 10     SPACE eurjchem-3 88 11 study study NOUN eurjchem-3 88 12     SPACE eurjchem-3 88 13 confirms confirm VERB eurjchem-3 88 14     SPACE eurjchem-3 88 15 the the DET eurjchem-3 88 16     SPACE eurjchem-3 88 17 existence existence NOUN eurjchem-3 88 18     SPACE eurjchem-3 88 19 of of ADP eurjchem-3 88 20     SPACE eurjchem-3 88 21 weak weak ADJ eurjchem-3 88 22     SPACE eurjchem-3 88 23 intermolecular intermolecular ADJ eurjchem-3 88 24     SPACE eurjchem-3 88 25 hydrogen hydrogen NOUN eurjchem-3 88 26     SPACE eurjchem-3 88 27 bonds bond NOUN eurjchem-3 88 28     SPACE eurjchem-3 88 29 in in ADP eurjchem-3 88 30     SPACE eurjchem-3 88 31 the the DET eurjchem-3 88 32     SPACE eurjchem-3 88 33 title title NOUN eurjchem-3 88 34     SPACE eurjchem-3 88 35 compound compound NOUN eurjchem-3 88 36 . . PUNCT eurjchem-3 88 37     SPACE eurjchem-3 89 1 thus thus ADV eurjchem-3 89 2 , , PUNCT eurjchem-3 89 3     SPACE eurjchem-3 89 4 the the DET eurjchem-3 89 5     SPACE eurjchem-3 89 6 molecular molecular ADJ eurjchem-3 89 7     SPACE eurjchem-3 89 8 electrostatic electrostatic ADJ eurjchem-3 89 9     SPACE eurjchem-3 89 10 potential potential ADJ eurjchem-3 89 11     SPACE eurjchem-3 89 12 maps map NOUN eurjchem-3 89 13     SPACE eurjchem-3 89 14 are be AUX eurjchem-3 89 15     SPACE eurjchem-3 89 16 confirmed confirm VERB eurjchem-3 89 17     SPACE eurjchem-3 89 18 the the DET eurjchem-3 89 19     SPACE eurjchem-3 89 20 global global ADJ eurjchem-3 89 21     SPACE eurjchem-3 89 22 minimum minimum NOUN eurjchem-3 89 23     SPACE eurjchem-3 89 24 ( ( PUNCT eurjchem-3 89 25 anti anti ADJ eurjchem-3 89 26 ) ) PUNCT eurjchem-3 89 27     SPACE eurjchem-3 89 28 and and CCONJ eurjchem-3 89 29     SPACE eurjchem-3 89 30 maximum maximum NOUN eurjchem-3 89 31     SPACE eurjchem-3 89 32 ( ( PUNCT eurjchem-3 89 33 syn syn NOUN eurjchem-3 89 34 ) ) PUNCT eurjchem-3 89 35     SPACE eurjchem-3 89 36 energy energy NOUN eurjchem-3 89 37     SPACE eurjchem-3 89 38 state state NOUN eurjchem-3 89 39 . . PUNCT eurjchem-3 89 40             SPACE eurjchem-3 90 1 θ θ X eurjchem-3 90 2     SPACE eurjchem-3 90 3 = = NOUN eurjchem-3 90 4     SPACE eurjchem-3 90 5 180 180 NUM eurjchem-3 90 6     SPACE eurjchem-3 90 7 o o NOUN eurjchem-3 90 8         SPACE eurjchem-3 90 9 θ θ NOUN eurjchem-3 90 10     SPACE eurjchem-3 90 11 = = NOUN eurjchem-3 90 12     SPACE eurjchem-3 90 13 0 0 NUM eurjchem-3 90 14     SPACE eurjchem-3 90 15 o o NOUN eurjchem-3 90 16     SPACE eurjchem-3 90 17 figure figure NOUN eurjchem-3 90 18     SPACE eurjchem-3 90 19 5 5 NUM eurjchem-3 90 20 . . PUNCT eurjchem-3 91 1 molecular molecular ADJ eurjchem-3 91 2     SPACE eurjchem-3 91 3 electrostatic electrostatic ADJ eurjchem-3 91 4     SPACE eurjchem-3 91 5 potential potential ADJ eurjchem-3 91 6     SPACE eurjchem-3 91 7 maps map NOUN eurjchem-3 91 8     SPACE eurjchem-3 91 9 encoded encode VERB eurjchem-3 91 10     SPACE eurjchem-3 91 11 onto onto ADP eurjchem-3 91 12     SPACE eurjchem-3 91 13 total total ADJ eurjchem-3 91 14     SPACE eurjchem-3 91 15 electron electron NOUN eurjchem-3 91 16     SPACE eurjchem-3 91 17 density density NOUN eurjchem-3 91 18     SPACE eurjchem-3 91 19 surface surface NOUN eurjchem-3 91 20     SPACE eurjchem-3 91 21 of of ADP eurjchem-3 91 22     SPACE eurjchem-3 91 23 the the DET eurjchem-3 91 24     SPACE eurjchem-3 91 25 two two NUM eurjchem-3 91 26     SPACE eurjchem-3 91 27 conformer conformer NOUN eurjchem-3 91 28     SPACE eurjchem-3 91 29 of of ADP eurjchem-3 91 30     SPACE eurjchem-3 91 31 the the DET eurjchem-3 91 32     SPACE eurjchem-3 91 33 title title NOUN eurjchem-3 91 34     SPACE eurjchem-3 91 35 compound compound NOUN eurjchem-3 91 36     SPACE eurjchem-3 91 37 ( ( PUNCT eurjchem-3 91 38 deepest deepest VERB eurjchem-3 91 39     SPACE eurjchem-3 91 40 red red ADJ eurjchem-3 91 41     SPACE eurjchem-3 91 42 and and CCONJ eurjchem-3 91 43     SPACE eurjchem-3 91 44 deepest deep ADJ eurjchem-3 91 45     SPACE eurjchem-3 91 46 blue blue ADJ eurjchem-3 91 47     SPACE eurjchem-3 91 48 are be AUX eurjchem-3 91 49     SPACE eurjchem-3 91 50 show show VERB eurjchem-3 91 51     SPACE eurjchem-3 91 52 the the DET eurjchem-3 91 53     SPACE eurjchem-3 91 54 most most ADJ eurjchem-3 91 55     SPACE eurjchem-3 91 56 negative negative ADJ eurjchem-3 91 57     SPACE eurjchem-3 91 58 and and CCONJ eurjchem-3 91 59     SPACE eurjchem-3 91 60 the the DET eurjchem-3 91 61     SPACE eurjchem-3 91 62 most most ADJ eurjchem-3 91 63     SPACE eurjchem-3 91 64 positive positive ADJ eurjchem-3 91 65     SPACE eurjchem-3 91 66 potential potential ADJ eurjchem-3 91 67     SPACE eurjchem-3 91 68 regions region NOUN eurjchem-3 91 69 , , PUNCT eurjchem-3 91 70     SPACE eurjchem-3 91 71 respectively respectively ADV eurjchem-3 91 72 ) ) PUNCT eurjchem-3 91 73 . . PUNCT eurjchem-3 91 74         SPACE eurjchem-3 92 1 acknowledgement acknowledgement NOUN eurjchem-3 92 2         SPACE eurjchem-3 92 3 this this DET eurjchem-3 92 4     SPACE eurjchem-3 92 5 work work NOUN eurjchem-3 92 6     SPACE eurjchem-3 92 7 was be AUX eurjchem-3 92 8     SPACE eurjchem-3 92 9 supported support VERB eurjchem-3 92 10     SPACE eurjchem-3 92 11 by by ADP eurjchem-3 92 12     SPACE eurjchem-3 92 13 mersin mersin PROPN eurjchem-3 92 14     SPACE eurjchem-3 92 15 university university NOUN eurjchem-3 92 16     SPACE eurjchem-3 92 17 research research NOUN eurjchem-3 92 18     SPACE eurjchem-3 92 19 fund fund NOUN eurjchem-3 92 20     SPACE eurjchem-3 92 21 ( ( PUNCT eurjchem-3 92 22 project project NOUN eurjchem-3 92 23     SPACE eurjchem-3 92 24 no no NOUN eurjchem-3 92 25 : : PUNCT eurjchem-3 92 26     SPACE eurjchem-3 92 27 bap.ecz.f.tbb.(ha bap.ecz.f.tbb.(ha NOUN eurjchem-3 92 28 ) ) PUNCT eurjchem-3 92 29     SPACE eurjchem-3 93 1 2004‐3 2004‐3 NUM eurjchem-3 93 2     SPACE eurjchem-3 93 3 and and CCONJ eurjchem-3 93 4     SPACE eurjchem-3 93 5 bap‐fef bap‐fef VERB eurjchem-3 93 6     SPACE eurjchem-3 93 7 kb kb PROPN eurjchem-3 93 8     SPACE eurjchem-3 93 9 ( ( PUNCT eurjchem-3 93 10 nk nk PROPN eurjchem-3 93 11 ) ) PUNCT eurjchem-3 93 12     SPACE eurjchem-3 93 13 2006‐3 2006‐3 NUM eurjchem-3 93 14 ) ) PUNCT eurjchem-3 93 15 . . PUNCT eurjchem-3 93 16         SPACE eurjchem-3 93 17 supplementary supplementary ADJ eurjchem-3 93 18     SPACE eurjchem-3 93 19 material material NOUN eurjchem-3 93 20         SPACE eurjchem-3 93 21 ccdc‐761452 ccdc‐761452 NOUN eurjchem-3 93 22     SPACE eurjchem-3 93 23 contains contain VERB eurjchem-3 93 24     SPACE eurjchem-3 93 25 the the DET eurjchem-3 93 26     SPACE eurjchem-3 93 27 supplementary supplementary ADJ eurjchem-3 93 28     SPACE eurjchem-3 93 29 crystallographic crystallographic ADJ eurjchem-3 93 30     SPACE eurjchem-3 93 31 data datum NOUN eurjchem-3 93 32     SPACE eurjchem-3 93 33 for for ADP eurjchem-3 93 34     SPACE eurjchem-3 93 35 this this DET eurjchem-3 93 36     SPACE eurjchem-3 93 37 paper paper NOUN eurjchem-3 93 38 . . PUNCT eurjchem-3 93 39     SPACE eurjchem-3 94 1 these these DET eurjchem-3 94 2     SPACE eurjchem-3 94 3 data datum NOUN eurjchem-3 94 4     SPACE eurjchem-3 94 5 can can AUX eurjchem-3 94 6     SPACE eurjchem-3 94 7 be be AUX eurjchem-3 94 8     SPACE eurjchem-3 94 9 obtained obtain VERB eurjchem-3 94 10     SPACE eurjchem-3 94 11 free free ADJ eurjchem-3 94 12     SPACE eurjchem-3 94 13 of of ADP eurjchem-3 94 14     SPACE eurjchem-3 94 15 charge charge NOUN eurjchem-3 94 16     SPACE eurjchem-3 94 17 via via ADP eurjchem-3 94 18     SPACE eurjchem-3 94 19 www.ccdc.cam.ac.uk/data_request/cif www.ccdc.cam.ac.uk/data_request/cif NOUN eurjchem-3 94 20 , , PUNCT eurjchem-3 94 21     SPACE eurjchem-3 94 22 or or CCONJ eurjchem-3 94 23     SPACE eurjchem-3 94 24 by by ADP eurjchem-3 94 25     SPACE eurjchem-3 94 26 e‐mailing e‐mailing NOUN eurjchem-3 94 27     SPACE eurjchem-3 94 28 data_request@ccdc.cam.ac.uk data_request@ccdc.cam.ac.uk PROPN eurjchem-3 94 29 , , PUNCT eurjchem-3 94 30     SPACE eurjchem-3 94 31 or or CCONJ eurjchem-3 94 32     SPACE eurjchem-3 94 33 by by ADP eurjchem-3 94 34     SPACE eurjchem-3 94 35 contacting contact VERB eurjchem-3 94 36     SPACE eurjchem-3 94 37 the the DET eurjchem-3 94 38     SPACE eurjchem-3 94 39 cambridge cambridge PROPN eurjchem-3 94 40     SPACE eurjchem-3 94 41 crystallographic crystallographic ADJ eurjchem-3 94 42     SPACE eurjchem-3 94 43 data data NOUN eurjchem-3 94 44     SPACE eurjchem-3 94 45 centre centre NOUN eurjchem-3 94 46 , , PUNCT eurjchem-3 94 47     SPACE eurjchem-3 94 48 12 12 NUM eurjchem-3 94 49     SPACE eurjchem-3 94 50 union union NOUN eurjchem-3 94 51     SPACE eurjchem-3 94 52 road road NOUN eurjchem-3 94 53 , , PUNCT eurjchem-3 94 54     SPACE eurjchem-3 94 55 cambridge cambridge PROPN eurjchem-3 94 56     SPACE eurjchem-3 94 57 cb2 cb2 PROPN eurjchem-3 94 58     SPACE eurjchem-3 94 59 1ez 1ez NOUN eurjchem-3 94 60 , , PUNCT eurjchem-3 94 61     SPACE eurjchem-3 94 62 uk uk PROPN eurjchem-3 94 63 ; ; PUNCT eurjchem-3 94 64     SPACE eurjchem-3 94 65 fax fax NOUN eurjchem-3 94 66 : : PUNCT eurjchem-3 94 67     SPACE eurjchem-3 94 68 +44(0)1223‐336033 +44(0)1223‐336033 ADJ eurjchem-3 94 69 . . PUNCT eurjchem-3 94 70         SPACE eurjchem-3 94 71 references reference NOUN eurjchem-3 94 72         SPACE eurjchem-3 95 1 [ [ X eurjchem-3 95 2 1 1 NUM eurjchem-3 95 3 ] ] PUNCT eurjchem-3 95 4 . . PUNCT eurjchem-3 96 1 mansuroglu mansuroglu PROPN eurjchem-3 96 2 , , PUNCT eurjchem-3 96 3     SPACE eurjchem-3 96 4 d. d. PROPN eurjchem-3 96 5     SPACE eurjchem-3 96 6 s. s. PROPN eurjchem-3 96 7 ; ; PUNCT eurjchem-3 96 8     SPACE eurjchem-3 96 9 arslan arslan NOUN eurjchem-3 96 10 , , PUNCT eurjchem-3 96 11     SPACE eurjchem-3 96 12 h. h. PROPN eurjchem-3 96 13 ; ; PUNCT eurjchem-3 96 14     SPACE eurjchem-3 96 15 florke florke NOUN eurjchem-3 96 16 , , PUNCT eurjchem-3 96 17     SPACE eurjchem-3 96 18 u. u. PROPN eurjchem-3 96 19 ; ; PUNCT eurjchem-3 96 20     SPACE eurjchem-3 96 21 kulcu kulcu NOUN eurjchem-3 96 22 , , PUNCT eurjchem-3 96 23     SPACE eurjchem-3 96 24 n. n. PROPN eurjchem-3 96 25     SPACE eurjchem-3 96 26 j. j. PROPN eurjchem-3 96 27     SPACE eurjchem-3 96 28 coord coord NOUN eurjchem-3 96 29 . . PUNCT eurjchem-3 96 30     SPACE eurjchem-3 96 31 chem chem NOUN eurjchem-3 96 32 . . PUNCT eurjchem-3 96 33     SPACE eurjchem-3 96 34 2008 2008 NUM eurjchem-3 96 35 , , PUNCT eurjchem-3 96 36     SPACE eurjchem-3 96 37 61 61 NUM eurjchem-3 96 38 , , PUNCT eurjchem-3 96 39     SPACE eurjchem-3 96 40 3134‐3146 3134‐3146 NUM eurjchem-3 96 41 . . PUNCT eurjchem-3 96 42     SPACE eurjchem-3 97 1 [ [ X eurjchem-3 97 2 2 2 NUM eurjchem-3 97 3 ] ] PUNCT eurjchem-3 97 4 . . PUNCT eurjchem-3 98 1 arslan arslan PROPN eurjchem-3 98 2 , , PUNCT eurjchem-3 98 3     SPACE eurjchem-3 98 4 h. h. PROPN eurjchem-3 98 5 ; ; PUNCT eurjchem-3 98 6     SPACE eurjchem-3 98 7 kulcu kulcu NOUN eurjchem-3 98 8 , , PUNCT eurjchem-3 98 9     SPACE eurjchem-3 98 10 n. n. NOUN eurjchem-3 98 11 ; ; PUNCT eurjchem-3 98 12     SPACE eurjchem-3 98 13 florke florke NOUN eurjchem-3 98 14 , , PUNCT eurjchem-3 98 15     SPACE eurjchem-3 98 16 u. u. NOUN eurjchem-3 98 17     SPACE eurjchem-3 98 18 transit transit PROPN eurjchem-3 98 19 . . PUNCT eurjchem-3 98 20     SPACE eurjchem-3 98 21 metal metal NOUN eurjchem-3 98 22     SPACE eurjchem-3 98 23 chem chem NOUN eurjchem-3 98 24 . . PUNCT eurjchem-3 98 25     SPACE eurjchem-3 98 26 2003 2003 NUM eurjchem-3 98 27 , , PUNCT eurjchem-3 98 28     SPACE eurjchem-3 98 29 28 28 NUM eurjchem-3 98 30 , , PUNCT eurjchem-3 98 31     SPACE eurjchem-3 98 32 816‐ 816‐ NUM eurjchem-3 98 33 819 819 NUM eurjchem-3 98 34 . . PUNCT eurjchem-3 98 35     SPACE eurjchem-3 99 1 [ [ X eurjchem-3 99 2 3 3 NUM eurjchem-3 99 3 ] ] PUNCT eurjchem-3 99 4 . . PUNCT eurjchem-3 100 1 arslan arslan PROPN eurjchem-3 100 2 , , PUNCT eurjchem-3 100 3     SPACE eurjchem-3 100 4 h. h. PROPN eurjchem-3 100 5 ; ; PUNCT eurjchem-3 100 6     SPACE eurjchem-3 100 7 florke florke NOUN eurjchem-3 100 8 , , PUNCT eurjchem-3 100 9     SPACE eurjchem-3 100 10 u. u. PROPN eurjchem-3 100 11 ; ; PUNCT eurjchem-3 100 12     SPACE eurjchem-3 100 13 kulcu kulcu NOUN eurjchem-3 100 14 , , PUNCT eurjchem-3 100 15     SPACE eurjchem-3 100 16 n. n. NOUN eurjchem-3 100 17     SPACE eurjchem-3 100 18 acta acta PROPN eurjchem-3 100 19     SPACE eurjchem-3 100 20 chim chim PROPN eurjchem-3 100 21 . . PUNCT eurjchem-3 100 22     SPACE eurjchem-3 100 23 slov slov PROPN eurjchem-3 100 24 . . PUNCT eurjchem-3 100 25     SPACE eurjchem-3 100 26 2004 2004 NUM eurjchem-3 100 27 , , PUNCT eurjchem-3 100 28     SPACE eurjchem-3 100 29 51 51 NUM eurjchem-3 100 30 , , PUNCT eurjchem-3 100 31     SPACE eurjchem-3 100 32 787‐792 787‐792 NUM eurjchem-3 100 33 . . PUNCT eurjchem-3 100 34     SPACE eurjchem-3 101 1 [ [ X eurjchem-3 101 2 4 4 NUM eurjchem-3 101 3 ] ] PUNCT eurjchem-3 101 4 . . PUNCT eurjchem-3 102 1 arslan arslan PROPN eurjchem-3 102 2 , , PUNCT eurjchem-3 102 3     SPACE eurjchem-3 102 4 h. h. PROPN eurjchem-3 102 5 ; ; PUNCT eurjchem-3 102 6     SPACE eurjchem-3 102 7 florke florke NOUN eurjchem-3 102 8 , , PUNCT eurjchem-3 102 9     SPACE eurjchem-3 102 10 u. u. PROPN eurjchem-3 102 11 ; ; PUNCT eurjchem-3 102 12     SPACE eurjchem-3 102 13 kulcu kulcu NOUN eurjchem-3 102 14 , , PUNCT eurjchem-3 102 15     SPACE eurjchem-3 102 16 n. n. NOUN eurjchem-3 102 17 ; ; PUNCT eurjchem-3 102 18     SPACE eurjchem-3 102 19 emen eman NOUN eurjchem-3 102 20 , , PUNCT eurjchem-3 102 21     SPACE eurjchem-3 102 22 m. m. NOUN eurjchem-3 102 23     SPACE eurjchem-3 102 24 f. f. PROPN eurjchem-3 102 25     SPACE eurjchem-3 102 26 j. j. PROPN eurjchem-3 102 27     SPACE eurjchem-3 102 28 coord coord NOUN eurjchem-3 102 29 . . PUNCT eurjchem-3 102 30     SPACE eurjchem-3 102 31 chem chem NOUN eurjchem-3 102 32 . . PUNCT eurjchem-3 102 33     SPACE eurjchem-3 102 34 2006 2006 NUM eurjchem-3 102 35 , , PUNCT eurjchem-3 102 36     SPACE eurjchem-3 102 37 59 59 NUM eurjchem-3 102 38 , , PUNCT eurjchem-3 102 39     SPACE eurjchem-3 102 40 223‐228 223‐228 NUM eurjchem-3 102 41 . . PUNCT eurjchem-3 102 42     SPACE eurjchem-3 103 1 [ [ X eurjchem-3 103 2 5 5 NUM eurjchem-3 103 3 ] ] PUNCT eurjchem-3 103 4 . . PUNCT eurjchem-3 104 1 binzet binzet PROPN eurjchem-3 104 2 , , PUNCT eurjchem-3 104 3     SPACE eurjchem-3 104 4 g. g. NOUN eurjchem-3 104 5 ; ; PUNCT eurjchem-3 104 6     SPACE eurjchem-3 104 7 florke florke NOUN eurjchem-3 104 8 , , PUNCT eurjchem-3 104 9     SPACE eurjchem-3 104 10 u. u. PROPN eurjchem-3 104 11 ; ; PUNCT eurjchem-3 104 12     SPACE eurjchem-3 104 13 kulcu kulcu NOUN eurjchem-3 104 14 , , PUNCT eurjchem-3 104 15     SPACE eurjchem-3 104 16 n. n. NOUN eurjchem-3 104 17 ; ; PUNCT eurjchem-3 104 18     SPACE eurjchem-3 104 19 arslan arslan NOUN eurjchem-3 104 20 , , PUNCT eurjchem-3 104 21     SPACE eurjchem-3 104 22 h. h. PROPN eurjchem-3 104 23     SPACE eurjchem-3 104 24 acta acta PROPN eurjchem-3 104 25     SPACE eurjchem-3 104 26 crystallogr crystallogr NOUN eurjchem-3 104 27 . . PUNCT eurjchem-3 104 28     SPACE eurjchem-3 105 1 e e VERB eurjchem-3 105 2     SPACE eurjchem-3 105 3 2003 2003 NUM eurjchem-3 105 4 , , PUNCT eurjchem-3 105 5     SPACE eurjchem-3 105 6 59 59 NUM eurjchem-3 105 7 , , PUNCT eurjchem-3 105 8     SPACE eurjchem-3 105 9 m705‐m706 m705‐m706 PROPN eurjchem-3 105 10 . . PUNCT eurjchem-3 106 1 [ [ X eurjchem-3 106 2 6 6 NUM eurjchem-3 106 3 ] ] PUNCT eurjchem-3 106 4 . . PUNCT eurjchem-3 106 5 binzet binzet PROPN eurjchem-3 106 6 , , PUNCT eurjchem-3 106 7     SPACE eurjchem-3 106 8 g. g. NOUN eurjchem-3 106 9 ; ; PUNCT eurjchem-3 106 10     SPACE eurjchem-3 106 11 arslan arslan NOUN eurjchem-3 106 12 , , PUNCT eurjchem-3 106 13     SPACE eurjchem-3 106 14 h. h. PROPN eurjchem-3 106 15 ; ; PUNCT eurjchem-3 106 16     SPACE eurjchem-3 106 17 florke florke NOUN eurjchem-3 106 18 , , PUNCT eurjchem-3 106 19     SPACE eurjchem-3 106 20 u. u. NOUN eurjchem-3 106 21 ; ; PUNCT eurjchem-3 106 22     SPACE eurjchem-3 106 23 kulcu kulcu NOUN eurjchem-3 106 24 , , PUNCT eurjchem-3 106 25     SPACE eurjchem-3 106 26 n. n. NOUN eurjchem-3 106 27 ; ; PUNCT eurjchem-3 106 28     SPACE eurjchem-3 106 29 duran duran NOUN eurjchem-3 106 30 , , PUNCT eurjchem-3 106 31     SPACE eurjchem-3 106 32 n. n. PROPN eurjchem-3 106 33     SPACE eurjchem-3 106 34 j. j. PROPN eurjchem-3 106 35     SPACE eurjchem-3 106 36 coord coord NOUN eurjchem-3 106 37 . . PUNCT eurjchem-3 106 38     SPACE eurjchem-3 106 39 chem chem NOUN eurjchem-3 106 40 . . PUNCT eurjchem-3 106 41     SPACE eurjchem-3 107 1 2006 2006 NUM eurjchem-3 107 2 , , PUNCT eurjchem-3 107 3     SPACE eurjchem-3 107 4 59 59 NUM eurjchem-3 107 5 , , PUNCT eurjchem-3 107 6     SPACE eurjchem-3 107 7 1395‐1406 1395‐1406 NUM eurjchem-3 107 8 . . PUNCT eurjchem-3 107 9     SPACE eurjchem-3 108 1 [ [ X eurjchem-3 108 2 7 7 NUM eurjchem-3 108 3 ] ] PUNCT eurjchem-3 108 4 . . PUNCT eurjchem-3 109 1 emen eman NOUN eurjchem-3 109 2 , , PUNCT eurjchem-3 109 3     SPACE eurjchem-3 109 4 f. f. PROPN eurjchem-3 109 5     SPACE eurjchem-3 109 6 m. m. NOUN eurjchem-3 109 7 ; ; PUNCT eurjchem-3 109 8     SPACE eurjchem-3 109 9 florke florke NOUN eurjchem-3 109 10 , , PUNCT eurjchem-3 109 11     SPACE eurjchem-3 109 12 u. u. PROPN eurjchem-3 109 13 ; ; PUNCT eurjchem-3 109 14     SPACE eurjchem-3 109 15 kulcu kulcu NOUN eurjchem-3 109 16 , , PUNCT eurjchem-3 109 17     SPACE eurjchem-3 109 18 n. n. NOUN eurjchem-3 109 19 ; ; PUNCT eurjchem-3 109 20     SPACE eurjchem-3 109 21 arslan arslan NOUN eurjchem-3 109 22 , , PUNCT eurjchem-3 109 23     SPACE eurjchem-3 109 24 h. h. PROPN eurjchem-3 109 25     SPACE eurjchem-3 109 26 acta acta PROPN eurjchem-3 109 27     SPACE eurjchem-3 109 28 crystallogr crystallogr NOUN eurjchem-3 109 29 . . PUNCT eurjchem-3 109 30     SPACE eurjchem-3 110 1 e e VERB eurjchem-3 110 2     SPACE eurjchem-3 110 3 2003 2003 NUM eurjchem-3 110 4 , , PUNCT eurjchem-3 110 5     SPACE eurjchem-3 110 6 59 59 NUM eurjchem-3 110 7 , , PUNCT eurjchem-3 110 8     SPACE eurjchem-3 110 9 m582‐m583 m582‐m583 PROPN eurjchem-3 110 10 . . PUNCT eurjchem-3 110 11     SPACE eurjchem-3 111 1 [ [ X eurjchem-3 111 2 8 8 NUM eurjchem-3 111 3 ] ] PUNCT eurjchem-3 111 4 . . PUNCT eurjchem-3 112 1 emen eman NOUN eurjchem-3 112 2 , , PUNCT eurjchem-3 112 3     SPACE eurjchem-3 112 4 m. m. NOUN eurjchem-3 112 5     SPACE eurjchem-3 112 6 f. f. PROPN eurjchem-3 112 7 ; ; PUNCT eurjchem-3 112 8     SPACE eurjchem-3 112 9 arslan arslan NOUN eurjchem-3 112 10 , , PUNCT eurjchem-3 112 11     SPACE eurjchem-3 112 12 h. h. PROPN eurjchem-3 112 13 ; ; PUNCT eurjchem-3 112 14     SPACE eurjchem-3 112 15 kulcu kulcu NOUN eurjchem-3 112 16 , , PUNCT eurjchem-3 112 17     SPACE eurjchem-3 112 18 n. n. NOUN eurjchem-3 112 19 ; ; PUNCT eurjchem-3 112 20     SPACE eurjchem-3 112 21 florke florke NOUN eurjchem-3 112 22 , , PUNCT eurjchem-3 112 23     SPACE eurjchem-3 112 24 u. u. PROPN eurjchem-3 112 25 ; ; PUNCT eurjchem-3 112 26     SPACE eurjchem-3 112 27 duran duran NOUN eurjchem-3 112 28 , , PUNCT eurjchem-3 112 29     SPACE eurjchem-3 112 30 n. n. NOUN eurjchem-3 112 31     SPACE eurjchem-3 112 32 polish polish PROPN eurjchem-3 112 33     SPACE eurjchem-3 112 34 j. j. PROPN eurjchem-3 112 35     SPACE eurjchem-3 112 36 chem chem NOUN eurjchem-3 112 37 . . PUNCT eurjchem-3 112 38     SPACE eurjchem-3 112 39 yeşilkaynak yeşilkaynak PROPN eurjchem-3 112 40     SPACE eurjchem-3 112 41 et et NOUN eurjchem-3 112 42     SPACE eurjchem-3 112 43 al al PROPN eurjchem-3 112 44 . . PROPN eurjchem-3 112 45     SPACE eurjchem-3 112 46 / / SYM eurjchem-3 112 47     SPACE eurjchem-3 112 48 european european ADJ eurjchem-3 112 49     SPACE eurjchem-3 112 50 journal journal NOUN eurjchem-3 112 51     SPACE eurjchem-3 112 52 of of ADP eurjchem-3 112 53     SPACE eurjchem-3 112 54 chemistry chemistry NOUN eurjchem-3 112 55     SPACE eurjchem-3 112 56 1 1 NUM eurjchem-3 112 57     SPACE eurjchem-3 112 58 ( ( PUNCT eurjchem-3 112 59 1 1 NUM eurjchem-3 112 60 ) ) PUNCT eurjchem-3 112 61     SPACE eurjchem-3 112 62 ( ( PUNCT eurjchem-3 112 63 2010 2010 NUM eurjchem-3 112 64 ) ) PUNCT eurjchem-3 112 65     SPACE eurjchem-3 112 66 1­5 1­5 NUM eurjchem-3 112 67     SPACE eurjchem-3 112 68 5 5 NUM eurjchem-3 112 69     SPACE eurjchem-3 112 70 2005 2005 NUM eurjchem-3 112 71 , , PUNCT eurjchem-3 112 72     SPACE eurjchem-3 112 73 79 79 NUM eurjchem-3 112 74 , , PUNCT eurjchem-3 112 75     SPACE eurjchem-3 112 76 1615‐1626 1615‐1626 NUM eurjchem-3 112 77 . . PUNCT eurjchem-3 112 78     SPACE eurjchem-3 113 1 [ [ X eurjchem-3 113 2 9 9 NUM eurjchem-3 113 3 ] ] PUNCT eurjchem-3 113 4 . . PUNCT eurjchem-3 114 1 kemp kemp PROPN eurjchem-3 114 2 , , PUNCT eurjchem-3 114 3     SPACE eurjchem-3 114 4 g. g. PROPN eurjchem-3 114 5 ; ; PUNCT eurjchem-3 114 6     SPACE eurjchem-3 114 7 roodt roodt NOUN eurjchem-3 114 8 , , PUNCT eurjchem-3 114 9     SPACE eurjchem-3 114 10 a. a. NOUN eurjchem-3 114 11 ; ; PUNCT eurjchem-3 114 12     SPACE eurjchem-3 114 13 purcell purcell PROPN eurjchem-3 114 14 , , PUNCT eurjchem-3 114 15     SPACE eurjchem-3 114 16 w. w. PROPN eurjchem-3 114 17 ; ; PUNCT eurjchem-3 114 18     SPACE eurjchem-3 114 19 koch koch PROPN eurjchem-3 114 20 , , PUNCT eurjchem-3 114 21     SPACE eurjchem-3 114 22 k. k. PROPN eurjchem-3 114 23     SPACE eurjchem-3 114 24 r. r. PROPN eurjchem-3 114 25     SPACE eurjchem-3 114 26 j. j. PROPN eurjchem-3 114 27     SPACE eurjchem-3 114 28 chem chem NOUN eurjchem-3 114 29 . . PUNCT eurjchem-3 114 30     SPACE eurjchem-3 114 31 soc.­dalton soc.­dalton NOUN eurjchem-3 114 32     SPACE eurjchem-3 114 33 1997 1997 NUM eurjchem-3 114 34 , , PUNCT eurjchem-3 114 35     SPACE eurjchem-3 114 36 23 23 NUM eurjchem-3 114 37 , , PUNCT eurjchem-3 114 38     SPACE eurjchem-3 114 39 4481‐4483 4481‐4483 NUM eurjchem-3 114 40 . . PUNCT eurjchem-3 114 41     SPACE eurjchem-3 115 1 [ [ X eurjchem-3 115 2 10 10 NUM eurjchem-3 115 3 ] ] PUNCT eurjchem-3 115 4 . . PUNCT eurjchem-3 116 1 koch koch PROPN eurjchem-3 116 2 , , PUNCT eurjchem-3 116 3     SPACE eurjchem-3 116 4 k. k. PROPN eurjchem-3 116 5     SPACE eurjchem-3 116 6 r. r. PROPN eurjchem-3 116 7 ; ; PUNCT eurjchem-3 116 8     SPACE eurjchem-3 116 9 sacht sacht NOUN eurjchem-3 116 10 , , PUNCT eurjchem-3 116 11     SPACE eurjchem-3 116 12 c. c. NOUN eurjchem-3 116 13 ; ; PUNCT eurjchem-3 116 14     SPACE eurjchem-3 116 15 grimmbacher grimmbacher NOUN eurjchem-3 116 16 , , PUNCT eurjchem-3 116 17     SPACE eurjchem-3 116 18 t. t. PROPN eurjchem-3 116 19 ; ; PUNCT eurjchem-3 116 20     SPACE eurjchem-3 116 21 bourne bourne NOUN eurjchem-3 116 22 , , PUNCT eurjchem-3 116 23     SPACE eurjchem-3 116 24 s. s. PROPN eurjchem-3 116 25     SPACE eurjchem-3 116 26 s. s. PROPN eurjchem-3 116 27     SPACE eurjchem-3 116 28 afr afr PROPN eurjchem-3 116 29 . . PUNCT eurjchem-3 116 30     SPACE eurjchem-3 116 31 j. j. PROPN eurjchem-3 116 32     SPACE eurjchem-3 116 33 chem.­s chem.­s PROPN eurjchem-3 116 34 . . PUNCT eurjchem-3 116 35     SPACE eurjchem-3 116 36 afr afr PROPN eurjchem-3 116 37 . . PUNCT eurjchem-3 116 38     SPACE eurjchem-3 116 39 t. t. NOUN eurjchem-3 116 40     SPACE eurjchem-3 116 41 1995 1995 NUM eurjchem-3 116 42 , , PUNCT eurjchem-3 116 43     SPACE eurjchem-3 116 44 48 48 NUM eurjchem-3 116 45 , , PUNCT eurjchem-3 116 46     SPACE eurjchem-3 116 47 71‐77 71‐77 NUM eurjchem-3 116 48 . . PUNCT eurjchem-3 116 49     SPACE eurjchem-3 117 1 [ [ X eurjchem-3 117 2 11 11 NUM eurjchem-3 117 3 ] ] PUNCT eurjchem-3 117 4 . . PUNCT eurjchem-3 118 1 arslan arslan PROPN eurjchem-3 118 2 , , PUNCT eurjchem-3 118 3     SPACE eurjchem-3 118 4 h. h. PROPN eurjchem-3 118 5 ; ; PUNCT eurjchem-3 118 6     SPACE eurjchem-3 118 7 ozpozan ozpozan NOUN eurjchem-3 118 8 , , PUNCT eurjchem-3 118 9     SPACE eurjchem-3 118 10 n. n. NOUN eurjchem-3 118 11 ; ; PUNCT eurjchem-3 118 12     SPACE eurjchem-3 118 13 ozpozan ozpozan NOUN eurjchem-3 118 14 , , PUNCT eurjchem-3 118 15     SPACE eurjchem-3 118 16 t. t. PROPN eurjchem-3 118 17     SPACE eurjchem-3 118 18 thermochim thermochim PROPN eurjchem-3 118 19 . . PUNCT eurjchem-3 118 20     SPACE eurjchem-3 118 21 acta acta PROPN eurjchem-3 118 22     SPACE eurjchem-3 118 23 1999 1999 NUM eurjchem-3 118 24 , , PUNCT eurjchem-3 118 25     SPACE eurjchem-3 118 26 329 329 NUM eurjchem-3 118 27 , , PUNCT eurjchem-3 118 28     SPACE eurjchem-3 118 29 57‐ 57‐ NUM eurjchem-3 118 30 65 65 NUM eurjchem-3 118 31 . . PUNCT eurjchem-3 118 32     SPACE eurjchem-3 119 1 [ [ X eurjchem-3 119 2 12 12 NUM eurjchem-3 119 3 ] ] PUNCT eurjchem-3 119 4 . . PUNCT eurjchem-3 120 1 arslan arslan PROPN eurjchem-3 120 2 , , PUNCT eurjchem-3 120 3     SPACE eurjchem-3 120 4 h. h. PROPN eurjchem-3 120 5 ; ; PUNCT eurjchem-3 120 6     SPACE eurjchem-3 120 7 florke florke NOUN eurjchem-3 120 8 , , PUNCT eurjchem-3 120 9     SPACE eurjchem-3 120 10 u. u. NOUN eurjchem-3 120 11 ; ; PUNCT eurjchem-3 120 12     SPACE eurjchem-3 120 13 kulcu kulcu NOUN eurjchem-3 120 14 , , PUNCT eurjchem-3 120 15     SPACE eurjchem-3 120 16 n. n. NOUN eurjchem-3 120 17     SPACE eurjchem-3 120 18 acta acta PROPN eurjchem-3 120 19     SPACE eurjchem-3 120 20 crystallogr crystallogr NOUN eurjchem-3 120 21 . . PUNCT eurjchem-3 120 22     SPACE eurjchem-3 121 1 e e VERB eurjchem-3 121 2     SPACE eurjchem-3 121 3 2003 2003 NUM eurjchem-3 121 4 , , PUNCT eurjchem-3 121 5     SPACE eurjchem-3 121 6 59 59 NUM eurjchem-3 121 7 , , PUNCT eurjchem-3 121 8     SPACE eurjchem-3 121 9 o641‐ o641‐ ADP eurjchem-3 121 10 o642 o642 PROPN eurjchem-3 121 11 . . PUNCT eurjchem-3 121 12     SPACE eurjchem-3 122 1 [ [ X eurjchem-3 122 2 13 13 NUM eurjchem-3 122 3 ] ] PUNCT eurjchem-3 122 4 . . PUNCT eurjchem-3 123 1 arslan arslan PROPN eurjchem-3 123 2 , , PUNCT eurjchem-3 123 3     SPACE eurjchem-3 123 4 h. h. PROPN eurjchem-3 123 5 ; ; PUNCT eurjchem-3 123 6     SPACE eurjchem-3 123 7 florke florke NOUN eurjchem-3 123 8 , , PUNCT eurjchem-3 123 9     SPACE eurjchem-3 123 10 u. u. NOUN eurjchem-3 123 11 ; ; PUNCT eurjchem-3 123 12     SPACE eurjchem-3 123 13 kulcu kulcu NOUN eurjchem-3 123 14 , , PUNCT eurjchem-3 123 15     SPACE eurjchem-3 123 16 n. n. PROPN eurjchem-3 123 17     SPACE eurjchem-3 123 18 j. j. PROPN eurjchem-3 123 19     SPACE eurjchem-3 123 20 chem chem NOUN eurjchem-3 123 21 . . PUNCT eurjchem-3 123 22         SPACE eurjchem-3 123 23 crystallogr crystallogr PROPN eurjchem-3 123 24 . . PUNCT eurjchem-3 123 25     SPACE eurjchem-3 123 26 2003 2003 NUM eurjchem-3 123 27 , , PUNCT eurjchem-3 123 28     SPACE eurjchem-3 123 29 33 33 NUM eurjchem-3 123 30 , , PUNCT eurjchem-3 123 31     SPACE eurjchem-3 123 32 919‐ 919‐ NUM eurjchem-3 123 33 924 924 NUM eurjchem-3 123 34 . . PUNCT eurjchem-3 123 35     SPACE eurjchem-3 124 1 [ [ X eurjchem-3 124 2 14 14 NUM eurjchem-3 124 3 ] ] PUNCT eurjchem-3 124 4 . . PUNCT eurjchem-3 125 1 arslan arslan PROPN eurjchem-3 125 2 , , PUNCT eurjchem-3 125 3     SPACE eurjchem-3 125 4 h. h. PROPN eurjchem-3 125 5 ; ; PUNCT eurjchem-3 125 6     SPACE eurjchem-3 125 7 vanderveer vanderveer NOUN eurjchem-3 125 8 , , PUNCT eurjchem-3 125 9     SPACE eurjchem-3 125 10 d. d. PROPN eurjchem-3 125 11 ; ; PUNCT eurjchem-3 125 12     SPACE eurjchem-3 125 13 emen eman NOUN eurjchem-3 125 14 , , PUNCT eurjchem-3 125 15     SPACE eurjchem-3 125 16 f. f. PROPN eurjchem-3 125 17 ; ; PUNCT eurjchem-3 125 18     SPACE eurjchem-3 125 19 kulcu kulcu NOUN eurjchem-3 125 20 , , PUNCT eurjchem-3 125 21     SPACE eurjchem-3 125 22 n. n. PROPN eurjchem-3 125 23     SPACE eurjchem-3 125 24 z. z. PROPN eurjchem-3 125 25     SPACE eurjchem-3 125 26 krist.­new krist.­new PROPN eurjchem-3 125 27     SPACE eurjchem-3 125 28 cryst cryst PROPN eurjchem-3 125 29 . . PUNCT eurjchem-3 125 30     SPACE eurjchem-3 126 1 st st PROPN eurjchem-3 126 2 . . PROPN eurjchem-3 126 3     SPACE eurjchem-3 126 4 2003 2003 NUM eurjchem-3 126 5 , , PUNCT eurjchem-3 126 6     SPACE eurjchem-3 126 7 218 218 NUM eurjchem-3 126 8 , , PUNCT eurjchem-3 126 9     SPACE eurjchem-3 126 10 479‐480 479‐480 NOUN eurjchem-3 126 11 . . PUNCT eurjchem-3 126 12     SPACE eurjchem-3 127 1 [ [ X eurjchem-3 127 2 15 15 NUM eurjchem-3 127 3 ] ] PUNCT eurjchem-3 127 4 . . PUNCT eurjchem-3 128 1 arslan arslan PROPN eurjchem-3 128 2 , , PUNCT eurjchem-3 128 3     SPACE eurjchem-3 128 4 h. h. PROPN eurjchem-3 128 5 ; ; PUNCT eurjchem-3 128 6     SPACE eurjchem-3 128 7 kulcu kulcu NOUN eurjchem-3 128 8 , , PUNCT eurjchem-3 128 9     SPACE eurjchem-3 128 10 n. n. NOUN eurjchem-3 128 11 ; ; PUNCT eurjchem-3 128 12     SPACE eurjchem-3 128 13 florke florke NOUN eurjchem-3 128 14 , , PUNCT eurjchem-3 128 15     SPACE eurjchem-3 128 16 u. u. PROPN eurjchem-3 128 17     SPACE eurjchem-3 128 18 spectrochim spectrochim PROPN eurjchem-3 128 19 . . PUNCT eurjchem-3 128 20     SPACE eurjchem-3 128 21 acta acta PROPN eurjchem-3 128 22     SPACE eurjchem-3 128 23 a a DET eurjchem-3 128 24     SPACE eurjchem-3 128 25 2006 2006 NUM eurjchem-3 128 26 , , PUNCT eurjchem-3 128 27     SPACE eurjchem-3 128 28 64 64 NUM eurjchem-3 128 29 , , PUNCT eurjchem-3 128 30     SPACE eurjchem-3 128 31 1065‐ 1065‐ NUM eurjchem-3 128 32 1071 1071 NUM eurjchem-3 128 33 . . PUNCT eurjchem-3 128 34     SPACE eurjchem-3 129 1 [ [ X eurjchem-3 129 2 16 16 NUM eurjchem-3 129 3 ] ] PUNCT eurjchem-3 129 4 . . PUNCT eurjchem-3 130 1 arslan arslan PROPN eurjchem-3 130 2 , , PUNCT eurjchem-3 130 3     SPACE eurjchem-3 130 4 h. h. PROPN eurjchem-3 130 5 ; ; PUNCT eurjchem-3 130 6     SPACE eurjchem-3 130 7 florke florke NOUN eurjchem-3 130 8 , , PUNCT eurjchem-3 130 9     SPACE eurjchem-3 130 10 u. u. PROPN eurjchem-3 130 11 ; ; PUNCT eurjchem-3 130 12     SPACE eurjchem-3 130 13 kulcu kulcu NOUN eurjchem-3 130 14 , , PUNCT eurjchem-3 130 15     SPACE eurjchem-3 130 16 n. n. PROPN eurjchem-3 130 17     SPACE eurjchem-3 130 18 spectrochim spectrochim PROPN eurjchem-3 130 19 . . PUNCT eurjchem-3 130 20     SPACE eurjchem-3 130 21 acta acta PROPN eurjchem-3 130 22     SPACE eurjchem-3 130 23 a a DET eurjchem-3 130 24     SPACE eurjchem-3 130 25 2007 2007 NUM eurjchem-3 130 26 , , PUNCT eurjchem-3 130 27     SPACE eurjchem-3 130 28 67 67 NUM eurjchem-3 130 29 , , PUNCT eurjchem-3 130 30     SPACE eurjchem-3 130 31 936‐943 936‐943 NUM eurjchem-3 130 32 . . PUNCT eurjchem-3 130 33     SPACE eurjchem-3 131 1 [ [ X eurjchem-3 131 2 17 17 NUM eurjchem-3 131 3 ] ] PUNCT eurjchem-3 131 4 . . PUNCT eurjchem-3 132 1 emen eman NOUN eurjchem-3 132 2 , , PUNCT eurjchem-3 132 3     SPACE eurjchem-3 132 4 f. f. PROPN eurjchem-3 132 5     SPACE eurjchem-3 132 6 m. m. NOUN eurjchem-3 132 7 ; ; PUNCT eurjchem-3 132 8     SPACE eurjchem-3 132 9 florke florke NOUN eurjchem-3 132 10 , , PUNCT eurjchem-3 132 11     SPACE eurjchem-3 132 12 u. u. PROPN eurjchem-3 132 13 ; ; PUNCT eurjchem-3 132 14     SPACE eurjchem-3 132 15 kulcu kulcu NOUN eurjchem-3 132 16 , , PUNCT eurjchem-3 132 17     SPACE eurjchem-3 132 18 n. n. NOUN eurjchem-3 132 19 ; ; PUNCT eurjchem-3 132 20     SPACE eurjchem-3 132 21 arslan arslan NOUN eurjchem-3 132 22 , , PUNCT eurjchem-3 132 23     SPACE eurjchem-3 132 24 h. h. PROPN eurjchem-3 132 25     SPACE eurjchem-3 132 26 acta acta PROPN eurjchem-3 132 27     SPACE eurjchem-3 132 28 crystallogr crystallogr NOUN eurjchem-3 132 29 . . PUNCT eurjchem-3 132 30     SPACE eurjchem-3 133 1 e e VERB eurjchem-3 133 2     SPACE eurjchem-3 133 3 2003 2003 NUM eurjchem-3 133 4 , , PUNCT eurjchem-3 133 5     SPACE eurjchem-3 133 6 59 59 NUM eurjchem-3 133 7 , , PUNCT eurjchem-3 133 8     SPACE eurjchem-3 133 9 o1159‐o1160 o1159‐o1160 NOUN eurjchem-3 133 10 . . PUNCT eurjchem-3 133 11     SPACE eurjchem-3 134 1 [ [ X eurjchem-3 134 2 18 18 NUM eurjchem-3 134 3 ] ] PUNCT eurjchem-3 134 4 . . PUNCT eurjchem-3 135 1 emen eman NOUN eurjchem-3 135 2 , , PUNCT eurjchem-3 135 3     SPACE eurjchem-3 135 4 f. f. PROPN eurjchem-3 135 5     SPACE eurjchem-3 135 6 m. m. NOUN eurjchem-3 135 7 ; ; PUNCT eurjchem-3 135 8     SPACE eurjchem-3 135 9 florke florke NOUN eurjchem-3 135 10 , , PUNCT eurjchem-3 135 11     SPACE eurjchem-3 135 12 u. u. PROPN eurjchem-3 135 13 ; ; PUNCT eurjchem-3 135 14     SPACE eurjchem-3 135 15 kulcu kulcu NOUN eurjchem-3 135 16 , , PUNCT eurjchem-3 135 17     SPACE eurjchem-3 135 18 n. n. NOUN eurjchem-3 135 19 ; ; PUNCT eurjchem-3 135 20     SPACE eurjchem-3 135 21 arslan arslan NOUN eurjchem-3 135 22 , , PUNCT eurjchem-3 135 23     SPACE eurjchem-3 135 24 h. h. PROPN eurjchem-3 135 25     SPACE eurjchem-3 135 26 acta acta PROPN eurjchem-3 135 27     SPACE eurjchem-3 135 28 crystallogr crystallogr NOUN eurjchem-3 135 29 . . PUNCT eurjchem-3 135 30     SPACE eurjchem-3 136 1 e e VERB eurjchem-3 136 2     SPACE eurjchem-3 136 3 2006 2006 NUM eurjchem-3 136 4 , , PUNCT eurjchem-3 136 5     SPACE eurjchem-3 136 6 62 62 NUM eurjchem-3 136 7 , , PUNCT eurjchem-3 136 8     SPACE eurjchem-3 136 9 o3814‐o3815 o3814‐o3815 PROPN eurjchem-3 136 10 . . PUNCT eurjchem-3 136 11     SPACE eurjchem-3 137 1 [ [ X eurjchem-3 137 2 19 19 NUM eurjchem-3 137 3 ] ] PUNCT eurjchem-3 137 4 . . PUNCT eurjchem-3 138 1 avsar avsar PROPN eurjchem-3 138 2 , , PUNCT eurjchem-3 138 3     SPACE eurjchem-3 138 4 g. g. NOUN eurjchem-3 138 5 ; ; PUNCT eurjchem-3 138 6     SPACE eurjchem-3 138 7 kulcu kulcu NOUN eurjchem-3 138 8 , , PUNCT eurjchem-3 138 9     SPACE eurjchem-3 138 10 n. n. NOUN eurjchem-3 138 11 ; ; PUNCT eurjchem-3 138 12     SPACE eurjchem-3 138 13 arslan arslan NOUN eurjchem-3 138 14 , , PUNCT eurjchem-3 138 15     SPACE eurjchem-3 138 16 h. h. PROPN eurjchem-3 138 17     SPACE eurjchem-3 138 18 turk turk PROPN eurjchem-3 138 19 . . PUNCT eurjchem-3 138 20     SPACE eurjchem-3 139 1 j. j. PROPN eurjchem-3 139 2     SPACE eurjchem-3 139 3 chem chem NOUN eurjchem-3 139 4 . . PUNCT eurjchem-3 139 5     SPACE eurjchem-3 140 1 2002 2002 NUM eurjchem-3 140 2 , , PUNCT eurjchem-3 140 3     SPACE eurjchem-3 140 4 26 26 NUM eurjchem-3 140 5 , , PUNCT eurjchem-3 140 6     SPACE eurjchem-3 140 7 607‐615 607‐615 NOUN eurjchem-3 140 8 . . PUNCT eurjchem-3 140 9     SPACE eurjchem-3 141 1 [ [ X eurjchem-3 141 2 20 20 NUM eurjchem-3 141 3 ] ] PUNCT eurjchem-3 141 4 . . PUNCT eurjchem-3 142 1 ozpozan ozpozan PROPN eurjchem-3 142 2 , , PUNCT eurjchem-3 142 3     SPACE eurjchem-3 142 4 n. n. NOUN eurjchem-3 142 5 ; ; PUNCT eurjchem-3 142 6     SPACE eurjchem-3 142 7 ozpozan ozpozan NOUN eurjchem-3 142 8 , , PUNCT eurjchem-3 142 9     SPACE eurjchem-3 142 10 t. t. PROPN eurjchem-3 142 11 ; ; PUNCT eurjchem-3 142 12     SPACE eurjchem-3 142 13 arslan arslan NOUN eurjchem-3 142 14 , , PUNCT eurjchem-3 142 15     SPACE eurjchem-3 142 16 h. h. PROPN eurjchem-3 142 17 ; ; PUNCT eurjchem-3 142 18     SPACE eurjchem-3 142 19 karipcin karipcin PROPN eurjchem-3 142 20 , , PUNCT eurjchem-3 142 21     SPACE eurjchem-3 142 22 f. f. PROPN eurjchem-3 142 23 ; ; PUNCT eurjchem-3 142 24     SPACE eurjchem-3 142 25 kulcu kulcu NOUN eurjchem-3 142 26 , , PUNCT eurjchem-3 142 27     SPACE eurjchem-3 142 28 n. n. NOUN eurjchem-3 142 29     SPACE eurjchem-3 142 30 thermochim thermochim PROPN eurjchem-3 142 31 . . PUNCT eurjchem-3 142 32       SPACE eurjchem-3 143 1 acta acta PROPN eurjchem-3 143 2     SPACE eurjchem-3 143 3 1999 1999 NUM eurjchem-3 143 4 , , PUNCT eurjchem-3 143 5     SPACE eurjchem-3 143 6 336 336 NUM eurjchem-3 143 7 , , PUNCT eurjchem-3 143 8     SPACE eurjchem-3 143 9 97‐103 97‐103 NOUN eurjchem-3 143 10 . . PUNCT eurjchem-3 143 11     SPACE eurjchem-3 144 1 [ [ X eurjchem-3 144 2 21 21 NUM eurjchem-3 144 3 ] ] PUNCT eurjchem-3 144 4 . . PUNCT eurjchem-3 145 1 ozpozan ozpozan PROPN eurjchem-3 145 2 , , PUNCT eurjchem-3 145 3     SPACE eurjchem-3 145 4 n. n. NOUN eurjchem-3 145 5 ; ; PUNCT eurjchem-3 145 6     SPACE eurjchem-3 145 7 arslan arslan NOUN eurjchem-3 145 8 , , PUNCT eurjchem-3 145 9     SPACE eurjchem-3 145 10 h. h. PROPN eurjchem-3 145 11 ; ; PUNCT eurjchem-3 145 12     SPACE eurjchem-3 145 13 ozpozan ozpozan NOUN eurjchem-3 145 14 , , PUNCT eurjchem-3 145 15     SPACE eurjchem-3 145 16 t. t. PROPN eurjchem-3 145 17 ; ; PUNCT eurjchem-3 145 18     SPACE eurjchem-3 145 19 merdivan merdivan NOUN eurjchem-3 145 20 , , PUNCT eurjchem-3 145 21     SPACE eurjchem-3 145 22 m. m. NOUN eurjchem-3 145 23 ; ; PUNCT eurjchem-3 145 24     SPACE eurjchem-3 145 25 kulcu kulcu NOUN eurjchem-3 145 26 , , PUNCT eurjchem-3 145 27     SPACE eurjchem-3 145 28 n. n. PROPN eurjchem-3 145 29     SPACE eurjchem-3 145 30 j. j. PROPN eurjchem-3 145 31     SPACE eurjchem-3 145 32 therm therm PROPN eurjchem-3 145 33 . . PUNCT eurjchem-3 145 34     SPACE eurjchem-3 145 35 anal anal ADJ eurjchem-3 145 36 . . PUNCT eurjchem-3 145 37     SPACE eurjchem-3 145 38 calorim calorim VERB eurjchem-3 145 39 . . PUNCT eurjchem-3 145 40     SPACE eurjchem-3 145 41 2000 2000 NUM eurjchem-3 145 42 , , PUNCT eurjchem-3 145 43     SPACE eurjchem-3 145 44 61 61 NUM eurjchem-3 145 45 , , PUNCT eurjchem-3 145 46     SPACE eurjchem-3 145 47 955‐965 955‐965 NOUN eurjchem-3 145 48 . . PUNCT eurjchem-3 145 49     SPACE eurjchem-3 146 1 [ [ X eurjchem-3 146 2 22 22 NUM eurjchem-3 146 3 ] ] PUNCT eurjchem-3 146 4 . . PUNCT eurjchem-3 147 1 ozpozan ozpozan PROPN eurjchem-3 147 2 , , PUNCT eurjchem-3 147 3     SPACE eurjchem-3 147 4 n. n. NOUN eurjchem-3 147 5 ; ; PUNCT eurjchem-3 147 6     SPACE eurjchem-3 147 7 arslan arslan NOUN eurjchem-3 147 8 , , PUNCT eurjchem-3 147 9     SPACE eurjchem-3 147 10 h. h. PROPN eurjchem-3 147 11 ; ; PUNCT eurjchem-3 147 12     SPACE eurjchem-3 147 13 ozpozan ozpozan NOUN eurjchem-3 147 14 , , PUNCT eurjchem-3 147 15     SPACE eurjchem-3 147 16 t. t. PROPN eurjchem-3 147 17 ; ; PUNCT eurjchem-3 147 18     SPACE eurjchem-3 147 19 ozdes ozde NOUN eurjchem-3 147 20 , , PUNCT eurjchem-3 147 21     SPACE eurjchem-3 147 22 n. n. NOUN eurjchem-3 147 23 ; ; PUNCT eurjchem-3 147 24     SPACE eurjchem-3 147 25 kulcu kulcu NOUN eurjchem-3 147 26 , , PUNCT eurjchem-3 147 27     SPACE eurjchem-3 147 28 n. n. NOUN eurjchem-3 147 29     SPACE eurjchem-3 147 30 thermochim thermochim PROPN eurjchem-3 147 31 . . PUNCT eurjchem-3 147 32     SPACE eurjchem-3 148 1 acta acta PROPN eurjchem-3 148 2     SPACE eurjchem-3 148 3 2000 2000 NUM eurjchem-3 148 4 , , PUNCT eurjchem-3 148 5     SPACE eurjchem-3 148 6 343 343 NUM eurjchem-3 148 7 , , PUNCT eurjchem-3 148 8     SPACE eurjchem-3 148 9 127‐133 127‐133 NUM eurjchem-3 148 10 . . PUNCT eurjchem-3 148 11     SPACE eurjchem-3 149 1 [ [ X eurjchem-3 149 2 23 23 NUM eurjchem-3 149 3 ] ] PUNCT eurjchem-3 149 4 . . PUNCT eurjchem-3 149 5 ugur ugur PROPN eurjchem-3 149 6 , , PUNCT eurjchem-3 149 7     SPACE eurjchem-3 149 8 d. d. PROPN eurjchem-3 149 9 ; ; PUNCT eurjchem-3 149 10     SPACE eurjchem-3 149 11 arslan arslan PROPN eurjchem-3 149 12 , , PUNCT eurjchem-3 149 13     SPACE eurjchem-3 149 14 h. h. PROPN eurjchem-3 149 15 ; ; PUNCT eurjchem-3 149 16     SPACE eurjchem-3 149 17 kulcu kulcu NOUN eurjchem-3 149 18 , , PUNCT eurjchem-3 149 19     SPACE eurjchem-3 149 20 n. n. NOUN eurjchem-3 149 21     SPACE eurjchem-3 149 22 russian russian PROPN eurjchem-3 149 23     SPACE eurjchem-3 149 24 j. j. PROPN eurjchem-3 149 25     SPACE eurjchem-3 149 26 coord coord NOUN eurjchem-3 149 27 . . PUNCT eurjchem-3 149 28     SPACE eurjchem-3 149 29 chem chem NOUN eurjchem-3 149 30 . . PUNCT eurjchem-3 149 31     SPACE eurjchem-3 150 1 2006 2006 NUM eurjchem-3 150 2 , , PUNCT eurjchem-3 150 3     SPACE eurjchem-3 150 4 32 32 NUM eurjchem-3 150 5 , , PUNCT eurjchem-3 150 6     SPACE eurjchem-3 150 7 669‐ 669‐ NUM eurjchem-3 150 8 675 675 NUM eurjchem-3 150 9 . . PUNCT eurjchem-3 150 10     SPACE eurjchem-3 151 1 [ [ X eurjchem-3 151 2 24 24 NUM eurjchem-3 151 3 ] ] PUNCT eurjchem-3 151 4 . . PUNCT eurjchem-3 152 1 yesilkaynak yesilkaynak NOUN eurjchem-3 152 2 , , PUNCT eurjchem-3 152 3     SPACE eurjchem-3 152 4 t. t. PROPN eurjchem-3 152 5 ; ; PUNCT eurjchem-3 152 6     SPACE eurjchem-3 152 7 florke florke NOUN eurjchem-3 152 8 , , PUNCT eurjchem-3 152 9     SPACE eurjchem-3 152 10 u. u. NOUN eurjchem-3 152 11 ; ; PUNCT eurjchem-3 152 12     SPACE eurjchem-3 152 13 kulcu kulcu NOUN eurjchem-3 152 14 , , PUNCT eurjchem-3 152 15     SPACE eurjchem-3 152 16 n. n. NOUN eurjchem-3 152 17 ; ; PUNCT eurjchem-3 152 18     SPACE eurjchem-3 152 19 arslan arslan NOUN eurjchem-3 152 20 , , PUNCT eurjchem-3 152 21     SPACE eurjchem-3 152 22 h. h. PROPN eurjchem-3 152 23     SPACE eurjchem-3 152 24 acta acta PROPN eurjchem-3 152 25     SPACE eurjchem-3 152 26 crystallogr crystallogr NOUN eurjchem-3 152 27 . . PUNCT eurjchem-3 152 28     SPACE eurjchem-3 153 1 e e VERB eurjchem-3 153 2     SPACE eurjchem-3 153 3 2006 2006 NUM eurjchem-3 153 4 , , PUNCT eurjchem-3 153 5     SPACE eurjchem-3 153 6 62 62 NUM eurjchem-3 153 7 , , PUNCT eurjchem-3 153 8     SPACE eurjchem-3 153 9 o3934‐o3935 o3934‐o3935 ADV eurjchem-3 153 10 . . PUNCT eurjchem-3 153 11     SPACE eurjchem-3 154 1 [ [ X eurjchem-3 154 2 25 25 NUM eurjchem-3 154 3 ] ] PUNCT eurjchem-3 154 4 . . PUNCT eurjchem-3 155 1 foresman foresman PROPN eurjchem-3 155 2     SPACE eurjchem-3 155 3 j. j. PROPN eurjchem-3 155 4     SPACE eurjchem-3 155 5 b. b. PROPN eurjchem-3 155 6 ; ; PUNCT eurjchem-3 155 7     SPACE eurjchem-3 155 8 exploring explore VERB eurjchem-3 155 9     SPACE eurjchem-3 155 10 chemistry chemistry NOUN eurjchem-3 155 11     SPACE eurjchem-3 155 12 with with ADP eurjchem-3 155 13     SPACE eurjchem-3 155 14 electronic electronic ADJ eurjchem-3 155 15     SPACE eurjchem-3 155 16 structure structure NOUN eurjchem-3 155 17     SPACE eurjchem-3 155 18 methods method NOUN eurjchem-3 155 19 : : PUNCT eurjchem-3 155 20     SPACE eurjchem-3 155 21 a a DET eurjchem-3 155 22     SPACE eurjchem-3 155 23 guide guide NOUN eurjchem-3 155 24     SPACE eurjchem-3 155 25 to to ADP eurjchem-3 155 26     SPACE eurjchem-3 155 27 using use VERB eurjchem-3 155 28     SPACE eurjchem-3 155 29 gaussian gaussian ADJ eurjchem-3 155 30 , , PUNCT eurjchem-3 155 31     SPACE eurjchem-3 155 32 editor editor NOUN eurjchem-3 155 33 : : PUNCT eurjchem-3 155 34     SPACE eurjchem-3 155 35 e. e. PROPN eurjchem-3 155 36     SPACE eurjchem-3 155 37 frisch frisch VERB eurjchem-3 155 38 , , PUNCT eurjchem-3 155 39     SPACE eurjchem-3 155 40 gaussian gaussian ADJ eurjchem-3 155 41 , , PUNCT eurjchem-3 155 42     SPACE eurjchem-3 155 43 pittsburg pittsburg NOUN eurjchem-3 155 44 , , PUNCT eurjchem-3 155 45     SPACE eurjchem-3 155 46 pa pa PROPN eurjchem-3 155 47 , , PUNCT eurjchem-3 155 48     SPACE eurjchem-3 155 49 1996 1996 NUM eurjchem-3 155 50 . . PUNCT eurjchem-3 155 51     SPACE eurjchem-3 156 1 [ [ X eurjchem-3 156 2 26 26 NUM eurjchem-3 156 3 ] ] PUNCT eurjchem-3 156 4 . . PUNCT eurjchem-3 157 1 becke becke NOUN eurjchem-3 157 2 , , PUNCT eurjchem-3 157 3     SPACE eurjchem-3 157 4 a. a. NOUN eurjchem-3 157 5     SPACE eurjchem-3 157 6 d. d. PROPN eurjchem-3 157 7     SPACE eurjchem-3 157 8 j. j. PROPN eurjchem-3 157 9     SPACE eurjchem-3 157 10 chem chem NOUN eurjchem-3 157 11 . . PUNCT eurjchem-3 157 12     SPACE eurjchem-3 157 13 phys phy NOUN eurjchem-3 157 14 . . PUNCT eurjchem-3 157 15     SPACE eurjchem-3 157 16 1993 1993 NUM eurjchem-3 157 17 , , PUNCT eurjchem-3 157 18     SPACE eurjchem-3 157 19 98 98 NUM eurjchem-3 157 20 , , PUNCT eurjchem-3 157 21     SPACE eurjchem-3 157 22 5648‐5652 5648‐5652 NUM eurjchem-3 157 23 . . PUNCT eurjchem-3 157 24     SPACE eurjchem-3 158 1 [ [ X eurjchem-3 158 2 27 27 NUM eurjchem-3 158 3 ] ] PUNCT eurjchem-3 158 4 . . PUNCT eurjchem-3 159 1 lee lee PROPN eurjchem-3 159 2 , , PUNCT eurjchem-3 159 3     SPACE eurjchem-3 159 4 c. c. PROPN eurjchem-3 159 5     SPACE eurjchem-3 159 6 t. t. PROPN eurjchem-3 159 7 ; ; PUNCT eurjchem-3 159 8     SPACE eurjchem-3 159 9 yang yang PROPN eurjchem-3 159 10 , , PUNCT eurjchem-3 159 11     SPACE eurjchem-3 159 12 w. w. PROPN eurjchem-3 159 13     SPACE eurjchem-3 159 14 t. t. PROPN eurjchem-3 159 15 ; ; PUNCT eurjchem-3 159 16     SPACE eurjchem-3 159 17 parr parr NOUN eurjchem-3 159 18 , , PUNCT eurjchem-3 159 19     SPACE eurjchem-3 159 20 r. r. PROPN eurjchem-3 159 21     SPACE eurjchem-3 159 22 g. g. PROPN eurjchem-3 159 23     SPACE eurjchem-3 159 24 physical physical ADJ eurjchem-3 159 25     SPACE eurjchem-3 159 26 review review NOUN eurjchem-3 159 27     SPACE eurjchem-3 159 28 b b NOUN eurjchem-3 159 29     SPACE eurjchem-3 159 30 1988 1988 NUM eurjchem-3 159 31 , , PUNCT eurjchem-3 159 32     SPACE eurjchem-3 159 33 37 37 NUM eurjchem-3 159 34 , , PUNCT eurjchem-3 159 35     SPACE eurjchem-3 159 36 785‐789 785‐789 NOUN eurjchem-3 159 37 . . PUNCT eurjchem-3 159 38     SPACE eurjchem-3 160 1 [ [ X eurjchem-3 160 2 28 28 NUM eurjchem-3 160 3 ] ] PUNCT eurjchem-3 160 4 . . PUNCT eurjchem-3 161 1 bruker bruker PROPN eurjchem-3 161 2 , , PUNCT eurjchem-3 161 3     SPACE eurjchem-3 161 4 2002 2002 NUM eurjchem-3 161 5 . . PUNCT eurjchem-3 161 6     SPACE eurjchem-3 162 1 smart smart ADJ eurjchem-3 162 2     SPACE eurjchem-3 162 3 ( ( PUNCT eurjchem-3 162 4 version version NOUN eurjchem-3 162 5     SPACE eurjchem-3 162 6 5.62 5.62 NUM eurjchem-3 162 7 ) ) PUNCT eurjchem-3 162 8 , , PUNCT eurjchem-3 162 9     SPACE eurjchem-3 162 10 saint saint PROPN eurjchem-3 162 11     SPACE eurjchem-3 162 12 ( ( PUNCT eurjchem-3 162 13 version version NOUN eurjchem-3 162 14     SPACE eurjchem-3 162 15 6.02 6.02 NUM eurjchem-3 162 16 ) ) PUNCT eurjchem-3 162 17 , , PUNCT eurjchem-3 162 18     SPACE eurjchem-3 162 19 shelxtl shelxtl NOUN eurjchem-3 162 20     SPACE eurjchem-3 162 21 ( ( PUNCT eurjchem-3 162 22 version version NOUN eurjchem-3 162 23     SPACE eurjchem-3 162 24 6.10 6.10 NUM eurjchem-3 162 25 ) ) PUNCT eurjchem-3 162 26     SPACE eurjchem-3 162 27 and and CCONJ eurjchem-3 162 28     SPACE eurjchem-3 162 29 sadabs sadab NOUN eurjchem-3 162 30     SPACE eurjchem-3 162 31 ( ( PUNCT eurjchem-3 162 32 version version NOUN eurjchem-3 162 33     SPACE eurjchem-3 162 34 2.03 2.03 NUM eurjchem-3 162 35 ) ) PUNCT eurjchem-3 162 36 . . PUNCT eurjchem-3 162 37     SPACE eurjchem-3 162 38 bruker bruker PROPN eurjchem-3 162 39     SPACE eurjchem-3 162 40 axs axs PROPN eurjchem-3 162 41     SPACE eurjchem-3 162 42 inc inc PROPN eurjchem-3 162 43 . . PROPN eurjchem-3 162 44 , , PUNCT eurjchem-3 162 45     SPACE eurjchem-3 162 46 madison madison PROPN eurjchem-3 162 47 , , PUNCT eurjchem-3 162 48     SPACE eurjchem-3 162 49 wisconsin wisconsin PROPN eurjchem-3 162 50 , , PUNCT eurjchem-3 162 51     SPACE eurjchem-3 162 52 usa usa PROPN eurjchem-3 162 53 . . PROPN eurjchem-3 162 54     SPACE eurjchem-3 163 1 [ [ X eurjchem-3 163 2 29 29 NUM eurjchem-3 163 3 ] ] PUNCT eurjchem-3 163 4 . . PUNCT eurjchem-3 164 1 sheldrick sheldrick VERB eurjchem-3 164 2 , , PUNCT eurjchem-3 164 3     SPACE eurjchem-3 164 4 g. g. NOUN eurjchem-3 164 5     SPACE eurjchem-3 164 6 m. m. NOUN eurjchem-3 164 7 , , PUNCT eurjchem-3 164 8     SPACE eurjchem-3 164 9 a a DET eurjchem-3 164 10     SPACE eurjchem-3 164 11 short short ADJ eurjchem-3 164 12     SPACE eurjchem-3 164 13 history history NOUN eurjchem-3 164 14     SPACE eurjchem-3 164 15 of of ADP eurjchem-3 164 16     SPACE eurjchem-3 164 17 shelx shelx NOUN eurjchem-3 164 18 , , PUNCT eurjchem-3 164 19     SPACE eurjchem-3 164 20 acta acta PROPN eurjchem-3 164 21     SPACE eurjchem-3 164 22 crystallogr crystallogr NOUN eurjchem-3 164 23 . . PUNCT eurjchem-3 164 24     SPACE eurjchem-3 165 1 a a PRON eurjchem-3 165 2 , , PUNCT eurjchem-3 165 3     SPACE eurjchem-3 165 4 2008 2008 NUM eurjchem-3 165 5 , , PUNCT eurjchem-3 165 6     SPACE eurjchem-3 165 7 64 64 NUM eurjchem-3 165 8 , , PUNCT eurjchem-3 165 9     SPACE eurjchem-3 165 10 112‐122 112‐122 NUM eurjchem-3 165 11 . . PUNCT eurjchem-3 165 12     SPACE eurjchem-3 166 1 [ [ X eurjchem-3 166 2 30 30 NUM eurjchem-3 166 3 ] ] PUNCT eurjchem-3 166 4 . . PUNCT eurjchem-3 167 1 shao shao PROPN eurjchem-3 167 2 , , PUNCT eurjchem-3 167 3     SPACE eurjchem-3 167 4 y. y. PROPN eurjchem-3 167 5 ; ; PUNCT eurjchem-3 167 6     SPACE eurjchem-3 167 7 molnar molnar PROPN eurjchem-3 167 8 , , PUNCT eurjchem-3 167 9     SPACE eurjchem-3 167 10 l. l. PROPN eurjchem-3 167 11     SPACE eurjchem-3 167 12 f. f. PROPN eurjchem-3 167 13 ; ; PUNCT eurjchem-3 167 14     SPACE eurjchem-3 167 15 jung jung NOUN eurjchem-3 167 16 , , PUNCT eurjchem-3 167 17     SPACE eurjchem-3 167 18 y. y. NOUN eurjchem-3 167 19 ; ; PUNCT eurjchem-3 167 20     SPACE eurjchem-3 167 21 kussmann kussmann PROPN eurjchem-3 167 22 , , PUNCT eurjchem-3 167 23     SPACE eurjchem-3 167 24 j. j. PROPN eurjchem-3 167 25 ; ; PUNCT eurjchem-3 167 26     SPACE eurjchem-3 167 27 ochsenfeld ochsenfeld ADJ eurjchem-3 167 28 , , PUNCT eurjchem-3 167 29     SPACE eurjchem-3 167 30 c. c. NOUN eurjchem-3 167 31 ; ; PUNCT eurjchem-3 167 32     SPACE eurjchem-3 167 33 brown brown ADJ eurjchem-3 167 34 , , PUNCT eurjchem-3 167 35     SPACE eurjchem-3 167 36 s. s. PROPN eurjchem-3 167 37     SPACE eurjchem-3 167 38 t. t. PROPN eurjchem-3 167 39 ; ; PUNCT eurjchem-3 167 40     SPACE eurjchem-3 167 41 gilbert gilbert PROPN eurjchem-3 167 42 , , PUNCT eurjchem-3 167 43     SPACE eurjchem-3 167 44 a. a. NOUN eurjchem-3 167 45     SPACE eurjchem-3 167 46 t. t. PROPN eurjchem-3 167 47     SPACE eurjchem-3 167 48 b. b. PROPN eurjchem-3 167 49 ; ; PUNCT eurjchem-3 167 50     SPACE eurjchem-3 167 51 slipchenko slipchenko ADJ eurjchem-3 167 52 , , PUNCT eurjchem-3 167 53     SPACE eurjchem-3 167 54 l. l. PROPN eurjchem-3 167 55     SPACE eurjchem-3 167 56 v. v. PROPN eurjchem-3 167 57 ; ; PUNCT eurjchem-3 167 58     SPACE eurjchem-3 167 59 levchenko levchenko NOUN eurjchem-3 167 60 , , PUNCT eurjchem-3 167 61     SPACE eurjchem-3 168 1 s. s. PROPN eurjchem-3 168 2     SPACE eurjchem-3 168 3 v. v. PROPN eurjchem-3 168 4 ; ; PUNCT eurjchem-3 168 5     SPACE eurjchem-3 168 6 o'neill o'neill PROPN eurjchem-3 168 7 , , PUNCT eurjchem-3 168 8     SPACE eurjchem-3 168 9 d. d. PROPN eurjchem-3 168 10     SPACE eurjchem-3 168 11 p. p. NOUN eurjchem-3 168 12 ; ; PUNCT eurjchem-3 168 13     SPACE eurjchem-3 168 14 distasio distasio ADJ eurjchem-3 168 15 , , PUNCT eurjchem-3 168 16     SPACE eurjchem-3 168 17 r. r. PROPN eurjchem-3 168 18     SPACE eurjchem-3 168 19 a. a. NOUN eurjchem-3 168 20 ; ; PUNCT eurjchem-3 168 21     SPACE eurjchem-3 168 22 lochan lochan NOUN eurjchem-3 168 23 , , PUNCT eurjchem-3 168 24     SPACE eurjchem-3 168 25 r. r. PROPN eurjchem-3 168 26     SPACE eurjchem-3 168 27 c. c. PROPN eurjchem-3 168 28 ; ; PUNCT eurjchem-3 168 29     SPACE eurjchem-3 168 30 wang wang PROPN eurjchem-3 168 31 , , PUNCT eurjchem-3 168 32     SPACE eurjchem-3 168 33 t. t. PROPN eurjchem-3 168 34 ; ; PUNCT eurjchem-3 168 35     SPACE eurjchem-3 168 36 beran beran NOUN eurjchem-3 168 37 , , PUNCT eurjchem-3 168 38     SPACE eurjchem-3 168 39 g. g. PROPN eurjchem-3 168 40     SPACE eurjchem-3 168 41 j. j. PROPN eurjchem-3 168 42     SPACE eurjchem-3 168 43 o. o. PROPN eurjchem-3 168 44 ; ; PUNCT eurjchem-3 168 45     SPACE eurjchem-3 168 46 besley besley NOUN eurjchem-3 168 47 , , PUNCT eurjchem-3 168 48     SPACE eurjchem-3 168 49 n. n. NOUN eurjchem-3 168 50     SPACE eurjchem-3 168 51 a. a. NOUN eurjchem-3 168 52 ; ; PUNCT eurjchem-3 168 53     SPACE eurjchem-3 168 54 herbert herbert PROPN eurjchem-3 168 55 , , PUNCT eurjchem-3 168 56     SPACE eurjchem-3 168 57 j. j. PROPN eurjchem-3 168 58     SPACE eurjchem-3 168 59 m. m. NOUN eurjchem-3 168 60 ; ; PUNCT eurjchem-3 168 61     SPACE eurjchem-3 168 62 lin lin PROPN eurjchem-3 168 63 , , PUNCT eurjchem-3 168 64     SPACE eurjchem-3 168 65 c. c. PROPN eurjchem-3 168 66     SPACE eurjchem-3 168 67 y. y. PROPN eurjchem-3 168 68 ; ; PUNCT eurjchem-3 168 69     SPACE eurjchem-3 168 70 van van PROPN eurjchem-3 168 71     SPACE eurjchem-3 168 72 voorhis voorhis NOUN eurjchem-3 168 73 , , PUNCT eurjchem-3 168 74     SPACE eurjchem-3 168 75 t. t. PROPN eurjchem-3 168 76 ; ; PUNCT eurjchem-3 168 77     SPACE eurjchem-3 168 78 chien chien PROPN eurjchem-3 168 79 , , PUNCT eurjchem-3 168 80     SPACE eurjchem-3 168 81 s. s. PROPN eurjchem-3 168 82     SPACE eurjchem-3 168 83 h. h. PROPN eurjchem-3 168 84 ; ; PUNCT eurjchem-3 168 85     SPACE eurjchem-3 168 86 sodt sodt NOUN eurjchem-3 168 87 , , PUNCT eurjchem-3 168 88     SPACE eurjchem-3 168 89 a. a. NOUN eurjchem-3 168 90 ; ; PUNCT eurjchem-3 168 91     SPACE eurjchem-3 168 92 steele steele PROPN eurjchem-3 168 93 , , PUNCT eurjchem-3 168 94     SPACE eurjchem-3 168 95 r. r. PROPN eurjchem-3 168 96     SPACE eurjchem-3 168 97 p. p. PROPN eurjchem-3 168 98 ; ; PUNCT eurjchem-3 168 99     SPACE eurjchem-3 168 100 rassolov rassolov VERB eurjchem-3 168 101 , , PUNCT eurjchem-3 168 102     SPACE eurjchem-3 168 103 v. v. ADP eurjchem-3 168 104     SPACE eurjchem-3 168 105 a. a. NOUN eurjchem-3 168 106 ; ; PUNCT eurjchem-3 168 107     SPACE eurjchem-3 168 108 maslen maslen ADJ eurjchem-3 168 109 , , PUNCT eurjchem-3 168 110     SPACE eurjchem-3 168 111 p. p. NOUN eurjchem-3 168 112     SPACE eurjchem-3 168 113 e. e. PROPN eurjchem-3 168 114 ; ; PUNCT eurjchem-3 168 115     SPACE eurjchem-3 168 116 korambath korambath NOUN eurjchem-3 168 117 , , PUNCT eurjchem-3 168 118     SPACE eurjchem-3 169 1 p. p. NOUN eurjchem-3 169 2     SPACE eurjchem-3 169 3 p. p. NOUN eurjchem-3 169 4 ; ; PUNCT eurjchem-3 169 5     SPACE eurjchem-3 169 6 adamson adamson PROPN eurjchem-3 169 7 , , PUNCT eurjchem-3 169 8     SPACE eurjchem-3 169 9 r. r. PROPN eurjchem-3 169 10     SPACE eurjchem-3 169 11 d. d. PROPN eurjchem-3 169 12 ; ; PUNCT eurjchem-3 169 13     SPACE eurjchem-3 169 14 austin austin PROPN eurjchem-3 169 15 , , PUNCT eurjchem-3 169 16     SPACE eurjchem-3 169 17 b. b. PROPN eurjchem-3 169 18 ; ; PUNCT eurjchem-3 169 19     SPACE eurjchem-3 169 20 baker baker PROPN eurjchem-3 169 21 , , PUNCT eurjchem-3 169 22     SPACE eurjchem-3 169 23 j. j. PROPN eurjchem-3 169 24 ; ; PUNCT eurjchem-3 169 25     SPACE eurjchem-3 169 26 byrd byrd PROPN eurjchem-3 169 27 , , PUNCT eurjchem-3 169 28     SPACE eurjchem-3 169 29 e. e. PROPN eurjchem-3 169 30     SPACE eurjchem-3 169 31 f. f. PROPN eurjchem-3 169 32     SPACE eurjchem-3 169 33 c. c. PROPN eurjchem-3 169 34 ; ; PUNCT eurjchem-3 169 35     SPACE eurjchem-3 169 36 dachsel dachsel NOUN eurjchem-3 169 37 , , PUNCT eurjchem-3 169 38     SPACE eurjchem-3 169 39 h. h. PROPN eurjchem-3 169 40 ; ; PUNCT eurjchem-3 169 41     SPACE eurjchem-3 169 42 doerksen doerksen NOUN eurjchem-3 169 43 , , PUNCT eurjchem-3 169 44     SPACE eurjchem-3 169 45 r. r. PROPN eurjchem-3 169 46     SPACE eurjchem-3 169 47 j. j. PROPN eurjchem-3 169 48 ; ; PUNCT eurjchem-3 169 49     SPACE eurjchem-3 169 50 dreuw dreuw ADJ eurjchem-3 169 51 , , PUNCT eurjchem-3 169 52     SPACE eurjchem-3 169 53 a. a. NOUN eurjchem-3 169 54 ; ; PUNCT eurjchem-3 169 55     SPACE eurjchem-3 169 56 dunietz dunietz VERB eurjchem-3 169 57 , , PUNCT eurjchem-3 169 58     SPACE eurjchem-3 169 59 b. b. PROPN eurjchem-3 169 60     SPACE eurjchem-3 169 61 d. d. PROPN eurjchem-3 169 62 ; ; PUNCT eurjchem-3 169 63     SPACE eurjchem-3 170 1 dutoi dutoi ADJ eurjchem-3 170 2 , , PUNCT eurjchem-3 170 3     SPACE eurjchem-3 170 4 a. a. NOUN eurjchem-3 170 5     SPACE eurjchem-3 170 6 d. d. PROPN eurjchem-3 170 7 ; ; PUNCT eurjchem-3 170 8     SPACE eurjchem-3 170 9 furlani furlani ADJ eurjchem-3 170 10 , , PUNCT eurjchem-3 170 11     SPACE eurjchem-3 170 12 t. t. PROPN eurjchem-3 170 13     SPACE eurjchem-3 170 14 r. r. PROPN eurjchem-3 170 15 ; ; PUNCT eurjchem-3 170 16     SPACE eurjchem-3 170 17 gwaltney gwaltney NOUN eurjchem-3 170 18 , , PUNCT eurjchem-3 170 19     SPACE eurjchem-3 170 20 s. s. PROPN eurjchem-3 170 21     SPACE eurjchem-3 170 22 r. r. PROPN eurjchem-3 170 23 ; ; PUNCT eurjchem-3 170 24     SPACE eurjchem-3 170 25 heyden heyden PROPN eurjchem-3 170 26 , , PUNCT eurjchem-3 170 27     SPACE eurjchem-3 170 28 a. a. NOUN eurjchem-3 170 29 ; ; PUNCT eurjchem-3 170 30     SPACE eurjchem-3 170 31 hirata hirata NOUN eurjchem-3 170 32 , , PUNCT eurjchem-3 170 33     SPACE eurjchem-3 170 34 s. s. PROPN eurjchem-3 170 35 ; ; PUNCT eurjchem-3 170 36     SPACE eurjchem-3 170 37 hsu hsu PROPN eurjchem-3 170 38 , , PUNCT eurjchem-3 170 39     SPACE eurjchem-3 170 40 c. c. PROPN eurjchem-3 170 41     SPACE eurjchem-3 170 42 p. p. NOUN eurjchem-3 170 43 ; ; PUNCT eurjchem-3 170 44     SPACE eurjchem-3 170 45 kedziora kedziora PROPN eurjchem-3 170 46 , , PUNCT eurjchem-3 170 47     SPACE eurjchem-3 170 48 g. g. PROPN eurjchem-3 170 49 ; ; PUNCT eurjchem-3 170 50     SPACE eurjchem-3 170 51 khalliulin khalliulin PROPN eurjchem-3 170 52 , , PUNCT eurjchem-3 170 53     SPACE eurjchem-3 170 54 r. r. PROPN eurjchem-3 170 55     SPACE eurjchem-3 170 56 z. z. PROPN eurjchem-3 170 57 ; ; PUNCT eurjchem-3 170 58     SPACE eurjchem-3 170 59 klunzinger klunzinger NOUN eurjchem-3 170 60 , , PUNCT eurjchem-3 170 61     SPACE eurjchem-3 170 62 p. p. NOUN eurjchem-3 170 63 ; ; PUNCT eurjchem-3 170 64     SPACE eurjchem-3 170 65 lee lee PROPN eurjchem-3 170 66 , , PUNCT eurjchem-3 170 67     SPACE eurjchem-3 170 68 a. a. NOUN eurjchem-3 170 69     SPACE eurjchem-3 170 70 m. m. NOUN eurjchem-3 170 71 ; ; PUNCT eurjchem-3 170 72     SPACE eurjchem-3 170 73 lee lee PROPN eurjchem-3 170 74 , , PUNCT eurjchem-3 170 75     SPACE eurjchem-3 170 76 m. m. NOUN eurjchem-3 170 77     SPACE eurjchem-3 170 78 s. s. PROPN eurjchem-3 170 79 ; ; PUNCT eurjchem-3 170 80     SPACE eurjchem-3 170 81 liang liang PROPN eurjchem-3 170 82 , , PUNCT eurjchem-3 170 83     SPACE eurjchem-3 170 84 w. w. PROPN eurjchem-3 170 85 ; ; PUNCT eurjchem-3 170 86     SPACE eurjchem-3 171 1 lotan lotan ADJ eurjchem-3 171 2 , , PUNCT eurjchem-3 171 3     SPACE eurjchem-3 171 4 i. i. NOUN eurjchem-3 171 5 ; ; PUNCT eurjchem-3 171 6     SPACE eurjchem-3 171 7 nair nair NOUN eurjchem-3 171 8 , , PUNCT eurjchem-3 171 9     SPACE eurjchem-3 171 10 n. n. NOUN eurjchem-3 171 11 ; ; PUNCT eurjchem-3 171 12     SPACE eurjchem-3 171 13 peters peters PROPN eurjchem-3 171 14 , , PUNCT eurjchem-3 171 15     SPACE eurjchem-3 171 16 b. b. PROPN eurjchem-3 171 17 ; ; PUNCT eurjchem-3 171 18     SPACE eurjchem-3 171 19 proynov proynov NOUN eurjchem-3 171 20 , , PUNCT eurjchem-3 171 21     SPACE eurjchem-3 171 22 e. e. PROPN eurjchem-3 171 23     SPACE eurjchem-3 171 24 i. i. PROPN eurjchem-3 171 25 ; ; PUNCT eurjchem-3 171 26     SPACE eurjchem-3 171 27 pieniazek pieniazek VERB eurjchem-3 171 28 , , PUNCT eurjchem-3 171 29     SPACE eurjchem-3 171 30 p. p. NOUN eurjchem-3 171 31     SPACE eurjchem-3 171 32 a. a. NOUN eurjchem-3 171 33 ; ; PUNCT eurjchem-3 171 34     SPACE eurjchem-3 171 35 rhee rhee NOUN eurjchem-3 171 36 , , PUNCT eurjchem-3 171 37     SPACE eurjchem-3 171 38 y. y. NOUN eurjchem-3 171 39     SPACE eurjchem-3 171 40 m. m. NOUN eurjchem-3 171 41 ; ; PUNCT eurjchem-3 171 42     SPACE eurjchem-3 171 43 ritchie ritchie PROPN eurjchem-3 171 44 , , PUNCT eurjchem-3 171 45     SPACE eurjchem-3 171 46 j. j. PROPN eurjchem-3 171 47 ; ; PUNCT eurjchem-3 171 48     SPACE eurjchem-3 171 49 rosta rosta PROPN eurjchem-3 171 50 , , PUNCT eurjchem-3 171 51     SPACE eurjchem-3 171 52 e. e. PROPN eurjchem-3 171 53 ; ; PUNCT eurjchem-3 171 54     SPACE eurjchem-3 171 55 sherrill sherrill PROPN eurjchem-3 171 56 , , PUNCT eurjchem-3 171 57     SPACE eurjchem-3 171 58 c. c. PROPN eurjchem-3 171 59     SPACE eurjchem-3 171 60 d. d. PROPN eurjchem-3 171 61 ; ; PUNCT eurjchem-3 171 62     SPACE eurjchem-3 171 63 simmonett simmonett PROPN eurjchem-3 171 64 , , PUNCT eurjchem-3 171 65     SPACE eurjchem-3 171 66 a. a. NOUN eurjchem-3 171 67     SPACE eurjchem-3 171 68 c. c. PROPN eurjchem-3 171 69 ; ; PUNCT eurjchem-3 171 70     SPACE eurjchem-3 171 71 subotnik subotnik NOUN eurjchem-3 171 72 , , PUNCT eurjchem-3 171 73     SPACE eurjchem-3 171 74 j. j. PROPN eurjchem-3 171 75     SPACE eurjchem-3 171 76 e. e. PROPN eurjchem-3 171 77 ; ; PUNCT eurjchem-3 171 78     SPACE eurjchem-3 171 79 woodcock woodcock NOUN eurjchem-3 171 80 , , PUNCT eurjchem-3 171 81     SPACE eurjchem-3 171 82 h. h. PROPN eurjchem-3 171 83     SPACE eurjchem-3 171 84 l. l. PROPN eurjchem-3 171 85 ; ; PUNCT eurjchem-3 171 86     SPACE eurjchem-3 171 87 zhang zhang PROPN eurjchem-3 171 88 , , PUNCT eurjchem-3 171 89     SPACE eurjchem-3 171 90 w. w. PROPN eurjchem-3 171 91 ; ; PUNCT eurjchem-3 171 92     SPACE eurjchem-3 171 93 bell bell NOUN eurjchem-3 171 94 , , PUNCT eurjchem-3 171 95     SPACE eurjchem-3 171 96 a. a. NOUN eurjchem-3 171 97     SPACE eurjchem-3 171 98 t. t. PROPN eurjchem-3 171 99 ; ; PUNCT eurjchem-3 171 100     SPACE eurjchem-3 171 101 chakraborty chakraborty NOUN eurjchem-3 171 102 , , PUNCT eurjchem-3 171 103     SPACE eurjchem-3 171 104 a. a. NOUN eurjchem-3 171 105     SPACE eurjchem-3 171 106 k. k. PROPN eurjchem-3 171 107 ; ; PUNCT eurjchem-3 171 108     SPACE eurjchem-3 171 109 chipman chipman NOUN eurjchem-3 171 110 , , PUNCT eurjchem-3 171 111     SPACE eurjchem-3 171 112 d. d. PROPN eurjchem-3 171 113     SPACE eurjchem-3 171 114 m. m. NOUN eurjchem-3 171 115 ; ; PUNCT eurjchem-3 171 116     SPACE eurjchem-3 171 117 keil keil PROPN eurjchem-3 171 118 , , PUNCT eurjchem-3 171 119     SPACE eurjchem-3 171 120 f. f. PROPN eurjchem-3 171 121     SPACE eurjchem-3 171 122 j. j. PROPN eurjchem-3 171 123 ; ; PUNCT eurjchem-3 171 124     SPACE eurjchem-3 171 125 warshel warshel PROPN eurjchem-3 171 126 , , PUNCT eurjchem-3 171 127     SPACE eurjchem-3 171 128 a. a. NOUN eurjchem-3 171 129 ; ; PUNCT eurjchem-3 171 130     SPACE eurjchem-3 171 131 hehre hehre NOUN eurjchem-3 171 132 , , PUNCT eurjchem-3 171 133     SPACE eurjchem-3 171 134 w. w. PROPN eurjchem-3 171 135     SPACE eurjchem-3 171 136 j. j. PROPN eurjchem-3 171 137 ; ; PUNCT eurjchem-3 171 138     SPACE eurjchem-3 171 139 schaefer schaefer NOUN eurjchem-3 171 140 , , PUNCT eurjchem-3 171 141     SPACE eurjchem-3 171 142 h. h. PROPN eurjchem-3 171 143     SPACE eurjchem-3 171 144 f. f. PROPN eurjchem-3 171 145 ; ; PUNCT eurjchem-3 171 146     SPACE eurjchem-3 171 147 kong kong PROPN eurjchem-3 171 148 , , PUNCT eurjchem-3 171 149     SPACE eurjchem-3 171 150 j. j. PROPN eurjchem-3 171 151 ; ; PUNCT eurjchem-3 171 152     SPACE eurjchem-3 171 153 krylov krylov NOUN eurjchem-3 171 154 , , PUNCT eurjchem-3 171 155     SPACE eurjchem-3 171 156 a. a. NOUN eurjchem-3 171 157     SPACE eurjchem-3 171 158 i. i. NOUN eurjchem-3 171 159 ; ; PUNCT eurjchem-3 171 160     SPACE eurjchem-3 171 161 gill gill VERB eurjchem-3 171 162 , , PUNCT eurjchem-3 171 163     SPACE eurjchem-3 171 164 p. p. NOUN eurjchem-3 171 165     SPACE eurjchem-3 171 166 m. m. NOUN eurjchem-3 171 167     SPACE eurjchem-3 171 168 w. w. PROPN eurjchem-3 171 169 ; ; PUNCT eurjchem-3 171 170     SPACE eurjchem-3 171 171 head‐gordon head‐gordon PROPN eurjchem-3 171 172 , , PUNCT eurjchem-3 171 173     SPACE eurjchem-3 171 174 m. m. NOUN eurjchem-3 171 175     SPACE eurjchem-3 171 176 ( ( PUNCT eurjchem-3 171 177 spartan spartan PROPN eurjchem-3 171 178     SPACE eurjchem-3 171 179 06 06 NUM eurjchem-3 171 180 , , PUNCT eurjchem-3 171 181     SPACE eurjchem-3 171 182 wavefunction wavefunction NOUN eurjchem-3 171 183     SPACE eurjchem-3 171 184 inc inc PROPN eurjchem-3 171 185 . . PROPN eurjchem-3 171 186 , , PUNCT eurjchem-3 171 187     SPACE eurjchem-3 171 188 irvine irvine PROPN eurjchem-3 171 189 , , PUNCT eurjchem-3 171 190     SPACE eurjchem-3 171 191 ca ca PROPN eurjchem-3 171 192 , , PUNCT eurjchem-3 171 193     SPACE eurjchem-3 171 194 usa usa PROPN eurjchem-3 171 195 ) ) PUNCT eurjchem-3 171 196 . . PUNCT eurjchem-3 171 197     SPACE eurjchem-3 172 1 phys phy NOUN eurjchem-3 172 2 . . PUNCT eurjchem-3 172 3     SPACE eurjchem-3 172 4 chem chem NOUN eurjchem-3 172 5 . . PUNCT eurjchem-3 172 6     SPACE eurjchem-3 172 7 chem chem NOUN eurjchem-3 172 8 . . PUNCT eurjchem-3 172 9     SPACE eurjchem-3 172 10 phys phy NOUN eurjchem-3 172 11 . . PUNCT eurjchem-3 172 12     SPACE eurjchem-3 172 13 2006 2006 NUM eurjchem-3 172 14 , , PUNCT eurjchem-3 172 15     SPACE eurjchem-3 172 16 8 8 NUM eurjchem-3 172 17 , , PUNCT eurjchem-3 172 18     SPACE eurjchem-3 172 19 3172‐3191 3172‐3191 NUM eurjchem-3 172 20 . . PUNCT eurjchem-3 172 21     SPACE eurjchem-3 173 1 [ [ X eurjchem-3 173 2 31 31 NUM eurjchem-3 173 3 ] ] PUNCT eurjchem-3 173 4 . . PUNCT eurjchem-3 174 1 allen allen PROPN eurjchem-3 174 2 , , PUNCT eurjchem-3 174 3     SPACE eurjchem-3 174 4 f. f. PROPN eurjchem-3 174 5     SPACE eurjchem-3 174 6 h. h. PROPN eurjchem-3 174 7 ; ; PUNCT eurjchem-3 174 8     SPACE eurjchem-3 174 9 kennard kennard NOUN eurjchem-3 174 10 , , PUNCT eurjchem-3 174 11     SPACE eurjchem-3 174 12 o. o. PROPN eurjchem-3 174 13 ; ; PUNCT eurjchem-3 174 14     SPACE eurjchem-3 174 15 watson watson NOUN eurjchem-3 174 16 , , PUNCT eurjchem-3 174 17     SPACE eurjchem-3 174 18 d. d. PROPN eurjchem-3 174 19     SPACE eurjchem-3 174 20 g. g. PROPN eurjchem-3 174 21 ; ; PUNCT eurjchem-3 174 22     SPACE eurjchem-3 174 23 brammer brammer NOUN eurjchem-3 174 24 , , PUNCT eurjchem-3 174 25     SPACE eurjchem-3 174 26 l. l. PROPN eurjchem-3 174 27 ; ; PUNCT eurjchem-3 174 28     SPACE eurjchem-3 174 29 orpen orpen ADJ eurjchem-3 174 30 , , PUNCT eurjchem-3 174 31     SPACE eurjchem-3 174 32 a. a. NOUN eurjchem-3 174 33     SPACE eurjchem-3 174 34 g. g. PROPN eurjchem-3 174 35 ; ; PUNCT eurjchem-3 174 36     SPACE eurjchem-3 174 37 taylor taylor PROPN eurjchem-3 174 38 , , PUNCT eurjchem-3 174 39     SPACE eurjchem-3 174 40 r. r. PROPN eurjchem-3 174 41     SPACE eurjchem-3 174 42 j. j. PROPN eurjchem-3 174 43     SPACE eurjchem-3 174 44 chem chem NOUN eurjchem-3 174 45 . . PUNCT eurjchem-3 174 46     SPACE eurjchem-3 174 47 soc.­perkin soc.­perkin NOUN eurjchem-3 174 48     SPACE eurjchem-3 174 49 t2 t2 NOUN eurjchem-3 174 50     SPACE eurjchem-3 174 51 1987 1987 NUM eurjchem-3 174 52 , , PUNCT eurjchem-3 174 53     SPACE eurjchem-3 174 54 12 12 NUM eurjchem-3 174 55 , , PUNCT eurjchem-3 174 56     SPACE eurjchem-3 174 57 s1‐s19 s1‐s19 NOUN eurjchem-3 174 58 . . PUNCT eurjchem-3 174 59     SPACE eurjchem-3 175 1 [ [ X eurjchem-3 175 2 32 32 NUM eurjchem-3 175 3 ] ] PUNCT eurjchem-3 175 4 . . PUNCT eurjchem-3 176 1 yamin yamin PROPN eurjchem-3 176 2 , , PUNCT eurjchem-3 176 3     SPACE eurjchem-3 176 4 b. b. PROPN eurjchem-3 176 5     SPACE eurjchem-3 176 6 m. m. NOUN eurjchem-3 176 7 ; ; PUNCT eurjchem-3 176 8     SPACE eurjchem-3 176 9 deris deris NOUN eurjchem-3 176 10 , , PUNCT eurjchem-3 176 11     SPACE eurjchem-3 176 12 h. h. PROPN eurjchem-3 176 13 ; ; PUNCT eurjchem-3 176 14     SPACE eurjchem-3 176 15 malik malik PROPN eurjchem-3 176 16 , , PUNCT eurjchem-3 176 17     SPACE eurjchem-3 176 18 z. z. PROPN eurjchem-3 176 19     SPACE eurjchem-3 176 20 m. m. NOUN eurjchem-3 176 21 ; ; PUNCT eurjchem-3 176 22     SPACE eurjchem-3 176 23 yousuf yousuf PROPN eurjchem-3 176 24 , , PUNCT eurjchem-3 176 25     SPACE eurjchem-3 176 26 s. s. PROPN eurjchem-3 176 27     SPACE eurjchem-3 176 28 acta acta PROPN eurjchem-3 176 29     SPACE eurjchem-3 176 30 crystallogr crystallogr NOUN eurjchem-3 176 31 . . PUNCT eurjchem-3 176 32     SPACE eurjchem-3 177 1 e e VERB eurjchem-3 177 2     SPACE eurjchem-3 177 3 2008 2008 NUM eurjchem-3 177 4 , , PUNCT eurjchem-3 177 5     SPACE eurjchem-3 177 6 64 64 NUM eurjchem-3 177 7 , , PUNCT eurjchem-3 177 8     SPACE eurjchem-3 177 9 o360‐o360 o360‐o360 PROPN eurjchem-3 177 10 . . PUNCT eurjchem-3 177 11     SPACE eurjchem-3 178 1 [ [ X eurjchem-3 178 2 33 33 NUM eurjchem-3 178 3 ] ] PUNCT eurjchem-3 178 4 . . PUNCT eurjchem-3 178 5 yusof yusof PROPN eurjchem-3 178 6 , , PUNCT eurjchem-3 178 7     SPACE eurjchem-3 178 8 m. m. NOUN eurjchem-3 178 9     SPACE eurjchem-3 178 10 s. s. PROPN eurjchem-3 178 11     SPACE eurjchem-3 178 12 m. m. NOUN eurjchem-3 178 13 ; ; PUNCT eurjchem-3 178 14     SPACE eurjchem-3 178 15 ayob ayob NOUN eurjchem-3 178 16 , , PUNCT eurjchem-3 178 17     SPACE eurjchem-3 178 18 n. n. NOUN eurjchem-3 178 19     SPACE eurjchem-3 178 20 a. a. NOUN eurjchem-3 178 21     SPACE eurjchem-3 178 22 c. c. PROPN eurjchem-3 178 23 ; ; PUNCT eurjchem-3 178 24     SPACE eurjchem-3 178 25 kadir kadir PROPN eurjchem-3 178 26 , , PUNCT eurjchem-3 178 27     SPACE eurjchem-3 178 28 m. m. NOUN eurjchem-3 178 29     SPACE eurjchem-3 178 30 a. a. NOUN eurjchem-3 178 31 ; ; PUNCT eurjchem-3 178 32     SPACE eurjchem-3 178 33 yamin yamin PROPN eurjchem-3 178 34 , , PUNCT eurjchem-3 178 35     SPACE eurjchem-3 178 36 b. b. PROPN eurjchem-3 178 37     SPACE eurjchem-3 178 38 m. m. NOUN eurjchem-3 178 39     SPACE eurjchem-3 178 40 acta acta PROPN eurjchem-3 178 41     SPACE eurjchem-3 178 42 crystallogr crystallogr NOUN eurjchem-3 178 43 . . PUNCT eurjchem-3 178 44     SPACE eurjchem-3 179 1 e e VERB eurjchem-3 179 2     SPACE eurjchem-3 179 3 2008 2008 NUM eurjchem-3 179 4 , , PUNCT eurjchem-3 179 5     SPACE eurjchem-3 179 6 64 64 NUM eurjchem-3 179 7 , , PUNCT eurjchem-3 179 8     SPACE eurjchem-3 179 9 o937‐o937 o937‐o937 NUM eurjchem-3 179 10 . . PUNCT eurjchem-3 179 11     SPACE eurjchem-3 180 1 [ [ X eurjchem-3 180 2 34 34 NUM eurjchem-3 180 3 ] ] PUNCT eurjchem-3 180 4 . . PUNCT eurjchem-3 180 5 yusof yusof PROPN eurjchem-3 180 6 , , PUNCT eurjchem-3 180 7     SPACE eurjchem-3 180 8 m. m. NOUN eurjchem-3 180 9     SPACE eurjchem-3 180 10 s. s. PROPN eurjchem-3 180 11     SPACE eurjchem-3 180 12 m. m. NOUN eurjchem-3 180 13 ; ; PUNCT eurjchem-3 180 14     SPACE eurjchem-3 180 15 muharam muharam NOUN eurjchem-3 180 16 , , PUNCT eurjchem-3 180 17     SPACE eurjchem-3 180 18 s. s. PROPN eurjchem-3 180 19     SPACE eurjchem-3 180 20 h. h. PROPN eurjchem-3 180 21 ; ; PUNCT eurjchem-3 180 22     SPACE eurjchem-3 180 23 kassim kassim PROPN eurjchem-3 180 24 , , PUNCT eurjchem-3 180 25     SPACE eurjchem-3 180 26 m. m. NOUN eurjchem-3 180 27     SPACE eurjchem-3 180 28 b. b. PROPN eurjchem-3 180 29 ; ; PUNCT eurjchem-3 180 30     SPACE eurjchem-3 180 31 yamin yamin PROPN eurjchem-3 180 32 , , PUNCT eurjchem-3 180 33     SPACE eurjchem-3 180 34 b. b. PROPN eurjchem-3 180 35     SPACE eurjchem-3 180 36 m. m. NOUN eurjchem-3 180 37     SPACE eurjchem-3 180 38 acta acta PROPN eurjchem-3 180 39     SPACE eurjchem-3 180 40 crystallogr crystallogr NOUN eurjchem-3 180 41 . . PUNCT eurjchem-3 180 42     SPACE eurjchem-3 181 1 e e VERB eurjchem-3 181 2     SPACE eurjchem-3 181 3 2008 2008 NUM eurjchem-3 181 4 , , PUNCT eurjchem-3 181 5     SPACE eurjchem-3 181 6 64 64 NUM eurjchem-3 181 7 , , PUNCT eurjchem-3 181 8     SPACE eurjchem-3 181 9 o1137‐o1137 o1137‐o1137 PROPN eurjchem-3 181 10 . . PUNCT eurjchem-3 181 11     SPACE eurjchem-3 182 1 [ [ X eurjchem-3 182 2 35 35 NUM eurjchem-3 182 3 ] ] PUNCT eurjchem-3 182 4 . . PUNCT eurjchem-3 183 1 thiam thiam PROPN eurjchem-3 183 2 , , PUNCT eurjchem-3 183 3     SPACE eurjchem-3 183 4 e. e. PROPN eurjchem-3 183 5     SPACE eurjchem-3 183 6 i. i. PROPN eurjchem-3 183 7 ; ; PUNCT eurjchem-3 183 8     SPACE eurjchem-3 183 9 diop diop PROPN eurjchem-3 183 10 , , PUNCT eurjchem-3 183 11     SPACE eurjchem-3 183 12 m. m. NOUN eurjchem-3 183 13 ; ; PUNCT eurjchem-3 183 14     SPACE eurjchem-3 183 15 gaye gaye NOUN eurjchem-3 183 16 , , PUNCT eurjchem-3 183 17     SPACE eurjchem-3 183 18 m. m. NOUN eurjchem-3 183 19 ; ; PUNCT eurjchem-3 183 20     SPACE eurjchem-3 183 21 sall sall NOUN eurjchem-3 183 22 , , PUNCT eurjchem-3 183 23     SPACE eurjchem-3 183 24 a. a. NOUN eurjchem-3 183 25     SPACE eurjchem-3 183 26 s. s. PROPN eurjchem-3 183 27 ; ; PUNCT eurjchem-3 183 28     SPACE eurjchem-3 183 29 barry barry NOUN eurjchem-3 183 30 , , PUNCT eurjchem-3 183 31     SPACE eurjchem-3 183 32 a. a. NOUN eurjchem-3 183 33     SPACE eurjchem-3 183 34 h. h. PROPN eurjchem-3 183 35     SPACE eurjchem-3 183 36 acta acta PROPN eurjchem-3 183 37     SPACE eurjchem-3 183 38 crystallogr crystallogr NOUN eurjchem-3 183 39 . . PUNCT eurjchem-3 183 40     SPACE eurjchem-3 184 1 e e NOUN eurjchem-3 184 2     SPACE eurjchem-3 184 3 2008 2008 NUM eurjchem-3 184 4 , , PUNCT eurjchem-3 184 5     SPACE eurjchem-3 184 6 64 64 NUM eurjchem-3 184 7 , , PUNCT eurjchem-3 184 8     SPACE eurjchem-3 184 9 o776‐o776 o776‐o776 PROPN eurjchem-3 184 10 . . PUNCT eurjchem-3 184 11     SPACE eurjchem-3 185 1 [ [ X eurjchem-3 185 2 36 36 NUM eurjchem-3 185 3 ] ] PUNCT eurjchem-3 185 4 . . PUNCT eurjchem-3 186 1 xian xian NOUN eurjchem-3 186 2 , , PUNCT eurjchem-3 186 3     SPACE eurjchem-3 186 4 l. l. PROPN eurjchem-3 186 5     SPACE eurjchem-3 186 6 acta acta PROPN eurjchem-3 186 7     SPACE eurjchem-3 186 8 crystallogr crystallogr PROPN eurjchem-3 186 9 . . PUNCT eurjchem-3 186 10     SPACE eurjchem-3 187 1 e e VERB eurjchem-3 187 2     SPACE eurjchem-3 187 3 2008 2008 NUM eurjchem-3 187 4 , , PUNCT eurjchem-3 187 5     SPACE eurjchem-3 187 6 64 64 NUM eurjchem-3 187 7 , , PUNCT eurjchem-3 187 8     SPACE eurjchem-3 187 9 o1969‐o1969 o1969‐o1969 PROPN eurjchem-3 187 10 . . PUNCT eurjchem-3 187 11     SPACE eurjchem-3 188 1 [ [ X eurjchem-3 188 2 37 37 NUM eurjchem-3 188 3 ] ] PUNCT eurjchem-3 188 4 . . PUNCT eurjchem-3 188 5 dong dong PROPN eurjchem-3 188 6 , , PUNCT eurjchem-3 188 7     SPACE eurjchem-3 188 8 w. w. PROPN eurjchem-3 188 9     SPACE eurjchem-3 188 10 k. k. PROPN eurjchem-3 188 11 ; ; PUNCT eurjchem-3 188 12     SPACE eurjchem-3 188 13 yan yan PROPN eurjchem-3 188 14 , , PUNCT eurjchem-3 188 15     SPACE eurjchem-3 188 16 h. h. PROPN eurjchem-3 188 17     SPACE eurjchem-3 188 18 b. b. PROPN eurjchem-3 188 19 ; ; PUNCT eurjchem-3 188 20     SPACE eurjchem-3 188 21 chai chai NOUN eurjchem-3 188 22 , , PUNCT eurjchem-3 188 23     SPACE eurjchem-3 188 24 l. l. PROPN eurjchem-3 188 25     SPACE eurjchem-3 188 26 q. q. PROPN eurjchem-3 188 27 ; ; PUNCT eurjchem-3 188 28     SPACE eurjchem-3 188 29 lv lv PROPN eurjchem-3 188 30 , , PUNCT eurjchem-3 188 31     SPACE eurjchem-3 188 32 z. z. PROPN eurjchem-3 188 33     SPACE eurjchem-3 188 34 w. w. PROPN eurjchem-3 188 35 ; ; PUNCT eurjchem-3 188 36     SPACE eurjchem-3 188 37 zhao zhao PROPN eurjchem-3 188 38 , , PUNCT eurjchem-3 188 39     SPACE eurjchem-3 188 40 c. c. PROPN eurjchem-3 188 41     SPACE eurjchem-3 188 42 y. y. PROPN eurjchem-3 188 43     SPACE eurjchem-3 188 44 acta acta PROPN eurjchem-3 188 45     SPACE eurjchem-3 188 46 crystallogr crystallogr NOUN eurjchem-3 188 47 . . PUNCT eurjchem-3 188 48     SPACE eurjchem-3 189 1 e e NOUN eurjchem-3 189 2     SPACE eurjchem-3 189 3 2008 2008 NUM eurjchem-3 189 4 , , PUNCT eurjchem-3 189 5     SPACE eurjchem-3 189 6 64 64 NUM eurjchem-3 189 7 , , PUNCT eurjchem-3 189 8     SPACE eurjchem-3 189 9 o1097‐o1097 o1097‐o1097 NOUN eurjchem-3 189 10 . . PUNCT eurjchem-3 189 11     SPACE eurjchem-3 190 1 [ [ X eurjchem-3 190 2 38 38 NUM eurjchem-3 190 3 ] ] PUNCT eurjchem-3 190 4 . . PUNCT eurjchem-3 191 1 duque duque PROPN eurjchem-3 191 2 , , PUNCT eurjchem-3 191 3     SPACE eurjchem-3 191 4 j. j. PROPN eurjchem-3 191 5 ; ; PUNCT eurjchem-3 191 6     SPACE eurjchem-3 191 7 estevez‐hernandez estevez‐hernandez NOUN eurjchem-3 191 8 , , PUNCT eurjchem-3 191 9     SPACE eurjchem-3 191 10 o. o. PROPN eurjchem-3 191 11 ; ; PUNCT eurjchem-3 191 12     SPACE eurjchem-3 191 13 reguera reguera NOUN eurjchem-3 191 14 , , PUNCT eurjchem-3 191 15     SPACE eurjchem-3 191 16 e. e. PROPN eurjchem-3 191 17 ; ; PUNCT eurjchem-3 191 18     SPACE eurjchem-3 191 19 correa correa PROPN eurjchem-3 191 20 , , PUNCT eurjchem-3 191 21     SPACE eurjchem-3 191 22 r. r. PROPN eurjchem-3 191 23     SPACE eurjchem-3 191 24 s. s. PROPN eurjchem-3 191 25 ; ; PUNCT eurjchem-3 191 26     SPACE eurjchem-3 191 27 maria maria NOUN eurjchem-3 191 28 , , PUNCT eurjchem-3 191 29     SPACE eurjchem-3 191 30 p. p. NOUN eurjchem-3 191 31     SPACE eurjchem-3 191 32 g. g. PROPN eurjchem-3 191 33     SPACE eurjchem-3 191 34 acta acta PROPN eurjchem-3 191 35     SPACE eurjchem-3 191 36 crystallogr crystallogr NOUN eurjchem-3 191 37 . . PUNCT eurjchem-3 191 38     SPACE eurjchem-3 192 1 e e VERB eurjchem-3 192 2     SPACE eurjchem-3 192 3 2008 2008 NUM eurjchem-3 192 4 , , PUNCT eurjchem-3 192 5     SPACE eurjchem-3 192 6 64 64 NUM eurjchem-3 192 7 , , PUNCT eurjchem-3 192 8     SPACE eurjchem-3 192 9 o1068‐o1068 o1068‐o1068 ADJ eurjchem-3 192 10 . . PUNCT eurjchem-3 192 11         SPACE