data_NPL2016_Tm_ABAKEV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.6138 _cell_length_b 22.0037 _cell_length_c 10.9146 _cell_angle_alpha 90.0 _cell_angle_beta 112.2554 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.260976280 0.526281080 0.817762410 N1 N 0.263865120 0.466306990 0.521040200 C1 C 0.249541480 0.481075510 0.396751740 C2 C 0.262193710 0.434070120 0.311652760 C3 C 0.248331700 0.447262920 0.185421600 C4 C 0.221275540 0.507869420 0.138558140 C5 C 0.208466550 0.554404140 0.218659830 C6 C 0.222175630 0.542363190 0.349373120 C7 C 0.210153830 0.588201290 0.437077080 C8 C 0.224889670 0.572564070 0.561938720 C9 C 0.251867940 0.510512040 0.599159690 C10 C 0.268578640 0.491522230 0.734263730 H1 H 0.282904230 0.388155120 0.350173340 H2 H 0.258082930 0.411180850 0.120732100 H3 H 0.210654150 0.517421110 0.038598050 H4 H 0.187725870 0.600869520 0.182891000 H5 H 0.189421760 0.635093410 0.404017860 H6 H 0.216865310 0.605451040 0.633345390 H7 H 0.288932810 0.441944400 0.751160590 O2 O 0.427636490 0.217844410 0.289540550 N2 N 0.887148370 0.276175150 0.446553630 C11 C 1.072104890 0.260434500 0.510492410 C12 C 1.209980620 0.307177290 0.554979130 C13 C 1.398153910 0.293010160 0.620042760 C14 C 1.457031590 0.231649490 0.643598100 C15 C 1.326796880 0.185347200 0.601721030 C16 C 1.131627290 0.198383620 0.534293520 C17 C 0.990034870 0.152835500 0.488504520 C18 C 0.804444090 0.169452430 0.424032390 C19 C 0.760439120 0.232200950 0.405423380 C20 C 0.559951620 0.252267730 0.335999140 H8 H 1.160815110 0.353684480 0.535587950 H9 H 1.503031110 0.328893880 0.653854000 H10 H 1.606218770 0.221334330 0.695134910 H11 H 1.371690440 0.138304540 0.619702480 H12 H 1.030723230 0.105383590 0.505198580 H13 H 0.690079450 0.136830480 0.386635520 H14 H 0.543547950 0.302319580 0.330390060 #END data_NPL2016_Tm_ABAKEV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 4.2839 _cell_length_b 9.318 _cell_length_c 21.6383 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.524581980 0.753780840 0.096002740 O1 O 0.076017320 1.012243060 0.173142790 C1 C 0.253390600 0.954692840 0.137529270 C2 C 0.342437320 0.800205040 0.140912460 C3 C 0.234902340 0.713814490 0.190433850 C4 C 0.323191130 0.572743510 0.192133190 C5 C 0.517305210 0.517473710 0.144738220 C6 C 0.613209110 0.613801050 0.096861570 C7 C 0.807648910 0.562157190 0.048739290 C8 C 0.902461010 0.421477080 0.048160660 C9 C 0.807696680 0.326214560 0.095516340 C10 C 0.619404250 0.373076390 0.142774550 H1 H 0.364149240 1.012184210 0.098468430 H2 H 0.086480470 0.762096020 0.225147620 H3 H 0.247251130 0.502410460 0.229141710 H4 H 0.876520070 0.637457680 0.013158010 H5 H 1.051054380 0.382475340 0.011282310 H6 H 0.884915510 0.215512160 0.094291450 H7 H 0.546573830 0.300230080 0.179103330 #END data_NPL2016_Tm_ABUDAD # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.1941 _cell_length_b 7.3793 _cell_length_c 28.9905 _cell_angle_alpha 90.0 _cell_angle_beta 94.9017 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.875272690 0.693053730 0.206270480 N1 N 0.887258420 0.373975660 0.213823230 C1 C 0.667251150 0.449312850 0.158453620 C2 C 0.733879860 0.476497160 0.109377330 C3 C 0.625648770 0.348829020 0.072621910 C4 C 0.383104660 0.380390400 0.060236610 C5 C 0.281485220 0.242783220 0.024880810 C6 C 0.280995820 0.046516890 0.042547170 C7 C 0.126409360 0.012477320 0.080594030 C8 C 0.211306230 -0.126590440 0.117214440 C9 C 0.410747450 -0.062274760 0.148131150 C10 C 0.363870640 0.102878130 0.177715910 C11 C 0.557022520 0.173598640 0.209150160 C12 C 0.731715810 0.266834950 0.183580930 C13 C 0.823372450 0.540139970 0.196175070 H1 H 0.974557230 0.338061720 0.243490230 H2 H 0.498421730 0.486900590 0.161372320 H3 H 0.702653970 0.617946520 0.099494660 H4 H 0.909803050 0.458331110 0.110308450 H5 H 0.653259060 0.209132670 0.084282950 H6 H 0.709448640 0.362239890 0.040986030 H7 H 0.296561630 0.376911670 0.091604270 H8 H 0.359689450 0.517459860 0.046169210 H9 H 0.369677980 0.248639180 -0.006298550 H10 H 0.114688570 0.283950500 0.014154480 H11 H 0.446186850 0.008421830 0.055085280 H12 H 0.237192380 -0.044125330 0.013354750 H13 H -0.030339510 -0.033376800 0.064484390 H14 H 0.092761440 0.139894440 0.097818590 H15 H 0.081843280 -0.159895320 0.139314460 H16 H 0.251002130 -0.252877690 0.099920040 H17 H 0.543483240 -0.032000100 0.126738760 H18 H 0.468576510 -0.173421870 0.171032090 H19 H 0.233367860 0.067403030 0.199329570 H20 H 0.300931880 0.213947280 0.155537770 H21 H 0.499096780 0.271280130 0.233735350 H22 H 0.630864250 0.061982750 0.229959580 H23 H 0.812602970 0.171533420 0.161878410 #END data_NPL2016_Tm_ABUDAD01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.0252 _cell_length_b 7.8254 _cell_length_c 28.5188 _cell_angle_alpha 90.0 _cell_angle_beta 98.6863 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.034095100 0.396463050 0.263415200 N1 N -0.152989100 0.561189970 0.200006600 C1 C -0.246045070 0.304072580 0.191798770 C2 C -0.431884810 0.220602570 0.214872650 C3 C -0.620821660 0.142721310 0.179343570 C4 C -0.558629780 -0.019280580 0.154159990 C5 C -0.758162120 -0.095723300 0.120734030 C6 C -0.857137990 0.024615280 0.080286210 C7 C -0.697402960 0.060269400 0.043881230 C8 C -0.705755780 0.243999640 0.024646480 C9 C -0.605385350 0.379427240 0.060894640 C10 C -0.353147190 0.354913030 0.077285590 C11 C -0.240848100 0.485031230 0.113531520 C12 C -0.308133480 0.472051610 0.162952590 C13 C -0.089052460 0.418409020 0.226587230 H1 H -0.120644220 0.686194920 0.206895400 H2 H -0.155397890 0.211539580 0.173193680 H3 H -0.356221930 0.123652460 0.240011340 H4 H -0.502929350 0.317767140 0.235958490 H5 H -0.683557140 0.240329170 0.153315470 H6 H -0.761816680 0.112184950 0.198124440 H7 H -0.420241520 0.007358840 0.134423770 H8 H -0.494658660 -0.114836740 0.180904810 H9 H -0.889934000 -0.130048390 0.141648510 H10 H -0.705563600 -0.215139680 0.105602820 H11 H -1.013411700 -0.030394290 0.061908020 H12 H -0.906009800 0.144743730 0.095409060 H13 H -0.524813920 0.030007140 0.059377540 H14 H -0.737129830 -0.027980310 0.014018850 H15 H -0.880371250 0.277725890 0.011224500 H16 H -0.615332100 0.249277340 -0.005922090 H17 H -0.695701400 0.378349420 0.091409370 H18 H -0.633540930 0.506465220 0.044917740 H19 H -0.321664350 0.226959200 0.092193320 H20 H -0.267789820 0.359472140 0.045989370 H21 H -0.275383840 0.615202750 0.100085570 H22 H -0.058569290 0.467928180 0.117630600 H23 H -0.483159960 0.509633140 0.162800090 #END data_NPL2016_Tm_ACEMID03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 -y,-x,1/2+z 5 -x+y,+y,1/2+z 6 +x,+x-y,1/2+z 7 2/3+x,1/3+y,1/3+z 8 2/3-y,1/3+x-y,1/3+z 9 2/3-x+y,1/3-x,1/3+z 10 2/3-y,1/3-x,5/6+z 11 2/3-x+y,1/3+y,5/6+z 12 2/3+x,1/3+x-y,5/6+z 13 1/3+x,2/3+y,2/3+z 14 1/3-y,2/3+x-y,2/3+z 15 1/3-x+y,2/3-x,2/3+z 16 1/3-y,2/3-x,1/6+z 17 1/3-x+y,2/3+y,1/6+z 18 1/3+x,2/3+x-y,1/6+z _cell_length_a 11.5214 _cell_length_b 11.5214 _cell_length_c 13.1886 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.180311770 -0.198902740 0.703895380 C2 C -0.318984170 -0.322867550 0.706042220 O1 O -0.416681770 -0.325367860 0.669030580 N1 N -0.324840740 -0.432536520 0.751896860 H1 H -0.414778560 -0.510224940 0.771819940 H2 H -0.245552310 -0.424047890 0.790497390 H3 H -0.166594170 -0.139721650 0.772327620 H4 H -0.100107340 -0.223218430 0.700678790 H5 H -0.173882440 -0.138469500 0.638407970 #END data_NPL2016_Tm_ACEMID06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 -x,1/2+y,1/2-z 4 1/2+x,-y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 +x,1/2-y,1/2+z 8 1/2-x,+y,1/2+z _cell_length_a 19.2756 _cell_length_b 7.6753 _cell_length_c 9.6272 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.557454910 0.153375850 0.295809800 N1 N 0.577480380 0.171677310 0.527240360 C1 C 0.538448220 0.198661330 0.410609690 C2 C 0.468691860 0.286022970 0.434825590 H1 H 0.463680550 0.394086930 0.361955070 H2 H 0.461259990 0.333960610 0.540549220 H3 H 0.427746030 0.192353080 0.410916970 H4 H 0.625135410 0.119597450 0.516227170 H5 H 0.563004200 0.219284910 0.620030860 O2 O 0.715595810 0.014517910 0.482344330 N2 N 0.703522730 0.031509330 0.248661560 C3 C 0.740655680 0.000384990 0.367071790 C4 C 0.816109300 -0.049999430 0.344367140 H6 H 0.848804470 0.062079770 0.369219460 H7 H 0.827578500 -0.092058400 0.238477440 H8 H 0.829155460 -0.154130220 0.416734160 H9 H 0.653506070 0.067907450 0.257049470 H10 H 0.725139480 0.018853560 0.154259150 #END data_NPL2016_Tm_ACIGID # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7207 _cell_length_b 13.3802 _cell_length_c 12.0104 _cell_angle_alpha 90.0 _cell_angle_beta 101.7583 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.737332880 0.478500580 0.065016850 C1 C 0.633666890 0.400136730 0.120135060 C2 C 0.727635590 0.571176800 0.181371390 C3 C 0.726453150 0.679995360 0.135234090 C4 C 0.847926200 0.726958100 0.208107420 C5 C 0.822231650 0.744124270 0.328347000 C6 C 0.822203310 0.635714030 0.375011360 C7 C 0.850755380 0.568656890 0.277466020 C8 C 0.943784080 0.638577780 0.226197010 C9 C 0.648395100 0.257252790 -0.005663510 C10 C 0.598621940 0.152232680 -0.032302840 C11 C 0.520769680 0.594533650 0.256342080 C12 C 0.393163170 0.545474130 0.255589100 C13 C 0.899110780 0.465300950 0.316926360 C14 C 1.068469880 0.659077170 0.312044500 C15 C 0.983500510 0.604387330 0.116283510 N1 N 0.577502540 0.436249900 0.195509340 N2 N 0.609535360 0.536443540 0.216971600 N3 N 0.609609440 0.301911340 0.085444530 O1 O 0.716924810 0.299315700 -0.059642110 O2 O 0.541260060 0.681131700 0.286179520 H1 H 0.729340610 0.679186410 0.045074640 H2 H 0.640988580 0.719612130 0.145046860 H3 H 0.879669700 0.793393110 0.168969930 H4 H 0.731211860 0.780812940 0.325860060 H5 H 0.896857210 0.789657240 0.379770960 H6 H 0.896503530 0.624617370 0.450895630 H7 H 0.732239610 0.616450940 0.397858220 H8 H 0.547523260 0.265563480 0.123998600 H9 H 0.519433450 0.132832490 0.008053200 H10 H 0.676262620 0.099215760 -0.004457610 H11 H 0.568609610 0.145303050 -0.124274780 H12 H 0.360318940 0.501515490 0.178944560 H13 H 0.326287270 0.604739060 0.264225190 H14 H 0.400912360 0.494088800 0.327471510 H15 H 0.978569010 0.471213630 0.389712090 H16 H 0.931014870 0.423418550 0.249981840 H17 H 0.824332590 0.421959290 0.344427820 H18 H 1.124376950 0.590369380 0.328938970 H19 H 1.054566040 0.687446120 0.393520210 H20 H 1.125841110 0.713763590 0.277115310 H21 H 0.906521790 0.603146520 0.041538430 H22 H 1.026558720 0.530062190 0.125556220 H23 H 1.055029170 0.656289320 0.097014960 #END data_NPL2016_Tm_ACIGID01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 1/2+x,-y,1/2-z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,1/2+y,1/2-z 7 1/2-x,+y,1/2+z 8 1/2+x,1/2-y,+z _cell_length_a 12.9254 _cell_length_b 13.2461 _cell_length_c 19.3844 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.041394690 0.521905530 0.614858660 C1 C 0.104643740 0.423670580 0.571202980 C2 C 0.162537050 0.599954240 0.606439380 C3 C 0.135301970 0.712721720 0.592666240 C4 C 0.181509770 0.768438070 0.655672100 C5 C 0.299816210 0.770255060 0.645876760 C6 C 0.329072260 0.657814900 0.658408420 C7 C 0.224767920 0.604805230 0.675736220 C8 C 0.166611550 0.691997800 0.715520560 C9 C -0.033730480 0.298368080 0.586671060 C10 C -0.057954590 0.187696040 0.575777650 C11 C 0.280306950 0.585681850 0.499436680 C12 C 0.309275490 0.515007950 0.441072630 C13 C 0.238956710 0.504754640 0.712714770 C14 C 0.221848270 0.720850710 0.782942420 C15 C 0.052604000 0.675280230 0.734822100 N1 N 0.191209180 0.443429480 0.542227420 N2 N 0.217524600 0.544866830 0.550137830 N3 N 0.065008900 0.326588340 0.566945360 O1 O -0.094576270 0.357505470 0.611873950 O2 O 0.309714640 0.673157050 0.500561400 H1 H 0.168575190 0.738897870 0.544514810 H2 H 0.051623430 0.721951620 0.589548860 H3 H 0.146667510 0.842520120 0.664052710 H4 H 0.337098960 0.820285760 0.683072870 H5 H 0.321375100 0.794646360 0.594271910 H6 H 0.381809770 0.649057510 0.701969560 H7 H 0.366793070 0.624013770 0.613980940 H8 H 0.109833640 0.275456620 0.542491200 H9 H -0.014160180 0.154279240 0.533371750 H10 H -0.140473530 0.180108600 0.565833490 H11 H -0.039844100 0.146220090 0.623042170 H12 H 0.240816940 0.496653780 0.410471490 H13 H 0.341190310 0.444115120 0.460006210 H14 H 0.365288160 0.554495490 0.409000080 H15 H 0.284798740 0.515303040 0.759490000 H16 H 0.280238000 0.451063690 0.679874490 H17 H 0.165093590 0.470998970 0.727237780 H18 H 0.215791790 0.659220150 0.820260020 H19 H 0.185127620 0.787306280 0.805720880 H20 H 0.303644150 0.737695070 0.776538730 H21 H 0.042787580 0.608219250 0.766980420 H22 H 0.000232630 0.668672960 0.691088940 H23 H 0.025914030 0.740138510 0.764888760 #END data_NPL2016_Tm_ACRDIN04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.4021 _cell_length_b 6.0574 _cell_length_c 14.5792 _cell_angle_alpha 90.0 _cell_angle_beta 95.897 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.066967240 0.760341160 0.109925180 C1 C 0.243226740 1.136101200 -0.023793320 C2 C 0.247229170 1.011495260 -0.101501350 C3 C 0.190847060 0.801437190 -0.109123050 C4 C 0.131995560 0.720943070 -0.039253180 C5 C -0.001422330 0.786829330 0.258426590 C6 C -0.009741570 0.900489090 0.338425850 C7 C 0.043641400 1.112004480 0.352726300 C8 C 0.104229350 1.204876210 0.286410570 C9 C 0.175682630 1.177983330 0.131695750 C10 C 0.182746670 1.058286390 0.050761850 C11 C 0.125618840 0.845649160 0.043151140 C12 C 0.061038670 0.877580490 0.187260530 C13 C 0.115021510 1.091796660 0.201906190 H1 H 0.285944440 1.296183920 -0.017494560 H2 H 0.293341040 1.071602780 -0.157906420 H3 H 0.195069270 0.705164360 -0.171367490 H4 H 0.088514900 0.561832580 -0.043513830 H5 H -0.041226680 0.625906070 0.245964120 H6 H -0.057397690 0.829927520 0.391982130 H7 H 0.035757600 1.198783840 0.416798800 H8 H 0.145072640 1.365873430 0.296886420 H9 H 0.217533630 1.338763670 0.140079040 #END data_NPL2016_Tm_ACRDIN06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.4547 _cell_length_b 23.8508 _cell_length_c 13.3426 _cell_angle_alpha 90.0 _cell_angle_beta 95.56 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.153737100 0.311972290 0.151949880 C1 C 0.649913950 0.391148070 0.151775320 C2 C 0.605731180 0.421952540 0.066047390 C3 C 0.409358290 0.416148380 0.008287980 C4 C 0.262443900 0.379932910 0.037272480 C5 C 0.033287780 0.243759240 0.262956100 C6 C 0.064838500 0.211430430 0.347569080 C7 C 0.255985580 0.214148360 0.410429100 C8 C 0.411355480 0.249263610 0.386998450 C9 C 0.537528070 0.320360880 0.271527630 C10 C 0.501036240 0.352857430 0.184747020 C11 C 0.302237560 0.346962850 0.126317620 C12 C 0.191373850 0.281046150 0.235584290 C13 C 0.384807170 0.283724590 0.299362630 H1 H 0.799002220 0.395294670 0.196213760 H2 H 0.719581180 0.450974120 0.041420460 H3 H 0.377163390 0.440948140 -0.059511800 H4 H 0.112292810 0.374873930 -0.005485280 H5 H -0.110584120 0.242428580 0.214019850 H6 H -0.056331350 0.183267840 0.367600240 H7 H 0.277124690 0.188066460 0.477135080 H8 H 0.557251810 0.251525450 0.434557250 H9 H 0.685272590 0.323589080 0.317562050 N2 N 0.247806230 0.008247490 0.898653680 C14 C 0.507584720 0.142719460 0.975896460 C15 C 0.365514700 0.163257040 1.035962760 C16 C 0.182596130 0.132102870 1.050661730 C17 C 0.145857870 0.081282750 1.005152800 C18 C 0.338333180 -0.066610340 0.793203930 C19 C 0.471994850 -0.090256620 0.731989640 C20 C 0.659193860 -0.062395500 0.712572910 C21 C 0.708191360 -0.011394960 0.755022700 C22 C 0.614468490 0.066711410 0.864852830 C23 C 0.475226370 0.089845510 0.926990130 C24 C 0.290116960 0.058223280 0.941763260 C25 C 0.383305100 -0.013376020 0.839152140 C26 C 0.572965030 0.014754420 0.819372770 H10 H 0.647158840 0.166241970 0.964408930 H11 H 0.391033270 0.203466690 1.072912700 H12 H 0.071928630 0.149192660 1.098638220 H13 H 0.008038520 0.056836770 1.015169910 H14 H 0.195183870 -0.086962230 0.809087390 H15 H 0.436215400 -0.130698440 0.697511070 H16 H 0.762613910 -0.082046730 0.663735530 H17 H 0.850493140 0.010030310 0.740529790 H18 H 0.755627460 0.089218070 0.851839060 #END data_NPL2016_Tm_ADURIA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.2198 _cell_length_b 5.1483 _cell_length_c 24.7206 _cell_angle_alpha 90.0 _cell_angle_beta 97.8031 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.118406660 0.874699570 0.372028570 N2 N 0.059802990 0.832766590 0.330674300 C1 C 0.172454740 1.065928680 0.364643840 C2 C 0.229633160 1.126269370 0.406358150 C3 C 0.281291060 1.314906850 0.397272150 C4 C 0.276569160 1.443735060 0.347440500 C5 C 0.219237610 1.382260860 0.306222850 C6 C 0.167189390 1.194263160 0.314455330 C7 C 0.019135790 0.647102920 0.347801560 C8 C -0.048755290 0.556617040 0.312067670 C9 C 0.049257940 0.561137580 0.401332460 C10 C 0.031428440 0.365010240 0.438988880 C11 C -0.038032390 0.204425260 0.426710190 C12 C 0.113191750 0.712890430 0.414402280 O1 O 0.073226210 0.331846720 0.482542510 O2 O 0.160125660 0.704063090 0.459988680 H1 H 0.233793030 1.027779790 0.445149840 H2 H 0.317033230 1.590395160 0.340788720 H3 H 0.325521880 1.360901890 0.429745000 H4 H 0.214814820 1.481042530 0.267203770 H5 H 0.122399760 1.144654500 0.282946600 H6 H -0.097763800 0.570214250 0.332960780 H7 H -0.043363830 0.353997070 0.299886810 H8 H -0.057281770 0.676162900 0.275380030 H9 H -0.086619780 0.327186930 0.428713450 H10 H -0.043122140 0.121013370 0.385768910 H11 H -0.037094300 0.050457140 0.456987650 H12 H 0.140600070 0.556918150 0.480418710 #END data_NPL2016_Tm_ADURIA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.2598 _cell_length_b 9.5999 _cell_length_c 18.7503 _cell_angle_alpha 90.0 _cell_angle_beta 111.7977 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.654612770 0.647078170 0.972033950 O2 O 0.526660610 0.822229380 0.884322930 N1 N 0.613164860 0.593143760 1.080268870 N2 N 0.539293660 0.630752470 1.108546440 C1 C 0.479041180 0.719090670 1.059074190 C2 C 0.511293870 0.743405320 0.996276550 C3 C 0.597740360 0.659691960 1.013344980 C4 C 0.689553220 0.497126720 1.122402460 C5 C 0.765580520 0.456829430 1.096448670 C6 C 0.838769910 0.362515100 1.139620760 C7 C 0.837105150 0.308167930 1.207931970 C8 C 0.760940910 0.349116710 1.233187690 C9 C 0.687195930 0.443156400 1.190933340 C10 C 0.476816500 0.823770980 0.926541840 C11 C 0.380817900 0.908023940 0.902671520 C12 C 0.391136190 0.778486430 1.073867360 H1 H 0.620686760 0.712135950 0.927888650 H2 H 0.767629220 0.498257850 1.043597630 H3 H 0.897546530 0.331654360 1.119233940 H4 H 0.894433160 0.234801070 1.241102810 H5 H 0.758619840 0.307705820 1.286274190 H6 H 0.627717490 0.475890600 1.209766640 H7 H 0.346044130 0.908091300 0.840164330 H8 H 0.399273370 1.015780480 0.921860260 H9 H 0.327637140 0.868413270 0.927019160 H10 H 0.319583770 0.750494760 1.028316390 H11 H 0.394941320 0.892181000 1.077053590 H12 H 0.391224480 0.738014850 1.128182740 O3 O 0.220398240 0.062314490 0.017408120 O4 O 0.168991170 0.155844070 -0.121917350 N3 N 0.101883680 0.136865750 0.070683170 N4 N 0.013872820 0.215884320 0.047713780 C13 C -0.003203400 0.257214800 -0.022853390 C14 C 0.073051010 0.206575620 -0.048895360 C15 C 0.138096380 0.129945570 0.013626270 C16 C 0.138178390 0.074734420 0.144761450 C17 C 0.235501070 0.019018200 0.176166230 C18 C 0.267930240 -0.041101290 0.248861240 C19 C 0.204977160 -0.045434100 0.290475300 C20 C 0.108329250 0.011260690 0.258724490 C21 C 0.074427560 0.071137750 0.186089180 C22 C 0.093729090 0.216116260 -0.118302000 C23 C 0.025177430 0.298215130 -0.186191530 C24 C -0.093232520 0.345757130 -0.064012400 H13 H 0.222657330 0.078402800 -0.034706390 H14 H 0.284872490 0.022253610 0.144371540 H15 H 0.343421810 -0.084352220 0.272989910 H16 H 0.230957380 -0.092264110 0.347073270 H17 H 0.058583870 0.008784280 0.290554460 H18 H -0.000127130 0.115948010 0.160756070 H19 H 0.050352530 0.285506940 -0.233962930 H20 H 0.026872580 0.408609140 -0.171346640 H21 H -0.052941920 0.262925410 -0.203111360 H22 H -0.144649160 0.293969080 -0.115679410 H23 H -0.071205330 0.445058290 -0.081710860 H24 H -0.133703490 0.366524160 -0.025969500 #END data_NPL2016_Tm_AGAKUP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.2876 _cell_length_b 4.6496 _cell_length_c 16.3603 _cell_angle_alpha 90.0 _cell_angle_beta 94.4489 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.045092430 0.834048250 0.581412680 N1 N 0.116195070 1.056743110 0.519954040 N2 N 0.050790580 1.193964960 0.458089080 N3 N 0.179540260 1.227755080 0.481473480 C1 C 0.072051420 1.034488910 0.518572690 C2 C 0.113325820 1.412172660 0.408154950 C3 C 0.148425180 0.920568130 0.570771120 C4 C 0.068572620 1.383630350 0.404544040 C5 C 0.131950720 1.601721890 0.354682370 C6 C 0.042630730 1.543278230 0.347724440 C7 C 0.187243010 1.031665500 0.544906090 C8 C 0.138115830 1.240422810 0.467599500 C9 C 0.226541210 0.941331360 0.582296190 C10 C 0.147868610 0.719033640 0.633648030 C11 C 0.061579990 1.729944570 0.295249220 C12 C 0.106236480 1.759801560 0.298548520 C13 C 0.187412990 0.631759560 0.670093940 C14 C 0.226137970 0.740643280 0.645023300 H1 H 0.118156300 0.635501190 0.653015660 H2 H 0.256063210 1.027657380 0.562042980 H3 H 0.166537290 1.619486920 0.358753720 H4 H 0.256161250 0.666369060 0.675246450 H5 H 0.018543650 1.178307130 0.456578210 H6 H 0.008076010 1.520201180 0.345184600 H7 H 0.120597160 1.906469840 0.257181670 H8 H 0.041494440 1.853799740 0.251301070 H9 H 0.188165490 0.475331150 0.719257420 #END data_NPL2016_Tm_AGAKUP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.9163 _cell_length_b 8.1798 _cell_length_c 13.4044 _cell_angle_alpha 90.0 _cell_angle_beta 113.3381 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.515983030 0.167398980 0.914451100 C2 C 0.713189600 -0.054237100 0.812487120 C3 C 0.670212020 -0.120342280 0.708353120 C4 C 0.547567490 -0.105293610 0.635918240 C5 C 0.463489600 -0.023291080 0.665524020 C6 C 0.504662110 0.043800040 0.769593370 C7 C 0.628515180 0.027909260 0.841850670 C8 C 0.493688580 0.252541390 0.998680660 C9 C 0.594459870 0.282146240 1.096353950 C10 C 0.579316730 0.366756250 1.180863990 C11 C 0.463902550 0.420993580 1.167054860 C12 C 0.362841250 0.391855900 1.069797260 C13 C 0.377730830 0.308330320 0.986050440 C14 C 0.736100010 0.138412550 1.032608870 N1 N 0.438503980 0.130066920 0.817287340 N2 N 0.636022940 0.108767470 0.936891240 N3 N 0.708461190 0.225094190 1.107127650 S1 S 0.878988010 0.079087370 1.060372910 H1 H 0.807398250 -0.065664250 0.868031720 H2 H 0.733596300 -0.185186900 0.682833210 H3 H 0.518282840 -0.158770450 0.555619430 H4 H 0.368531730 -0.010466190 0.610843190 H5 H 0.657477550 0.389004990 1.256195980 H6 H 0.452141320 0.486466550 1.232499750 H7 H 0.273201110 0.434828000 1.060187870 H8 H 0.301657380 0.284304780 0.909790640 H9 H 0.781896710 0.250860660 1.175859480 #END data_NPL2016_Tm_AHEMAB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 3.6508 _cell_length_b 11.6796 _cell_length_c 5.8421 _cell_angle_alpha 90.0 _cell_angle_beta 95.0032 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.180430540 0.430274820 0.671362010 N2 N -0.181507080 0.569657900 0.329273680 O1 O 0.343364950 0.367314330 0.825236270 O2 O -0.344483450 0.632583120 0.175326690 C1 C 0.027084760 0.386162660 0.467459360 C2 C 0.147563720 0.546400560 0.699435060 C3 C -0.028303720 0.614062670 0.533180850 C4 C -0.148852280 0.453544550 0.300959150 H1 H 0.056574780 0.294742640 0.449569690 H2 H 0.270041370 0.579288720 0.860951950 H3 H -0.057868130 0.705471350 0.550977270 H4 H -0.271294990 0.420639790 0.139473560 #END data_NPL2016_Tm_AHEMAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,-z 4 1/2+x,1/2-y,1/2-z _cell_length_a 12.2701 _cell_length_b 12.4153 _cell_length_c 6.6163 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733882080 0.250289430 0.039780190 C2 C 0.514395090 0.246708190 0.001382320 C3 C 0.668601650 0.249545870 0.207281140 C4 C 0.579595470 0.247449170 -0.166292320 N1 N 0.557050030 0.247735730 0.193143340 N2 N 0.691177370 0.249261150 -0.151945060 O1 O 0.496655190 0.247049500 0.348799620 O2 O 0.751590630 0.249947730 -0.307582220 H1 H 0.821717550 0.251707470 0.046994770 H2 H 0.426555460 0.245289120 -0.005816320 H3 H 0.700048250 0.250323140 0.359579690 H4 H 0.548167610 0.246673180 -0.318593950 C5 C 0.390457570 0.489070910 0.528583600 C6 C 0.609131460 0.506599590 0.489434390 C7 C 0.455848880 0.490735010 0.695954970 C8 C 0.543743130 0.504935540 0.322064880 N3 N 0.567056230 0.499522900 0.681167410 N4 N 0.432533170 0.496126860 0.336851270 O3 O 0.627732200 0.501032430 0.836453840 O4 O 0.371865530 0.494585890 0.181560900 H5 H 0.302886560 0.482221450 0.535981170 H6 H 0.696703470 0.513453000 0.482041870 H7 H 0.424888880 0.485317610 0.848255270 H8 H 0.574696090 0.510359740 0.169762030 #END data_NPL2016_Tm_AJAPOR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.1105 _cell_length_b 8.8246 _cell_length_c 14.0899 _cell_angle_alpha 90.0 _cell_angle_beta 96.9028 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.675439990 0.343919420 0.539348180 N2 N 0.284150080 0.346415890 0.531150300 N3 N 0.523774250 0.144862090 0.594940780 N4 N 0.832031400 0.240384790 0.571583270 N5 N 0.136166970 0.240075310 0.789854430 N6 N 0.748568990 0.122300300 0.605506800 N7 N 0.323239060 0.226996710 0.766960760 N8 N -0.030900990 0.265669980 0.813631080 C1 C 0.383780790 0.042260260 0.640331520 C2 C 0.395062650 0.071224450 0.747886730 C3 C 0.485168310 0.283252130 0.555084550 H1 H 0.439399520 -0.072871220 0.628058560 H2 H 0.296766970 -0.013498900 0.780534960 H3 H 0.214833120 0.052839860 0.605427130 H4 H 0.566285610 0.061910950 0.779537110 H5 H 0.145835140 0.299058400 0.549155520 H6 H 0.277799320 0.454856070 0.509294440 #END data_NPL2016_Tm_AJAPOR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.0676 _cell_length_b 6.0897 _cell_length_c 12.5332 _cell_angle_alpha 87.7576 _cell_angle_beta 98.6748 _cell_angle_gamma 102.8446 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.073739080 0.584983550 0.686727750 N2 N -0.289198750 0.300671700 0.594390810 N3 N -0.248211680 0.698854090 0.579403220 N4 N -0.172768680 0.110968260 0.875969180 N5 N 0.127396330 0.815943080 0.692127830 N6 N -0.064951520 0.877645890 0.628208540 N7 N -0.132928520 0.317547440 0.871124610 N8 N -0.235443820 -0.079792130 0.878786400 C1 C 0.235811310 0.458542370 0.759145780 C2 C -0.161169240 0.518404560 0.617988530 C3 C 0.153974920 0.438604250 0.872460550 H1 H 0.294406850 0.357298360 0.926806590 H2 H 0.214636810 0.292175320 0.724868560 H3 H 0.449770520 0.546330970 0.763278380 H4 H 0.167670430 0.606856510 0.902329750 H5 H -0.178837870 0.181054460 0.600387290 H6 H -0.443503410 0.279477330 0.532167210 #END data_NPL2016_Tm_AJETAL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.388 _cell_length_b 7.5318 _cell_length_c 17.1939 _cell_angle_alpha 90.0 _cell_angle_beta 88.3318 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.376469520 1.203864840 0.244967320 Cl1 Cl 0.173381060 1.003813570 0.534278040 O1 O 0.347597690 1.294847620 0.180552880 O2 O 0.410055670 1.038173620 0.234985060 N1 N 0.314327020 1.165399590 0.309577780 N2 N 0.367541550 1.023070630 0.415139500 C1 C 0.252690190 1.216709880 0.296703190 C2 C 0.215464810 1.169762870 0.359008380 C3 C 0.254744040 1.085989820 0.414369540 C4 C 0.247295240 1.011051310 0.488140630 C5 C 0.299277350 0.943145880 0.524324970 C6 C 0.357810030 0.952807090 0.485781370 C7 C 0.316779140 1.084674390 0.382297450 C8 C 0.422655840 1.357038350 0.296978510 C9 C 0.411613740 1.538178150 0.288089740 C10 C 0.447548060 1.657335490 0.329052420 C11 C 0.494025490 1.597994660 0.378620110 C12 C 0.503843810 1.415428110 0.386028490 C13 C 0.468447830 1.293414100 0.345513030 C14 C 0.532537960 1.729596120 0.422579300 H1 H 0.241979130 1.280872680 0.242757410 H2 H 0.165751360 1.191141970 0.364999320 H3 H 0.294839670 0.884050250 0.581519210 H4 H 0.398753030 0.900924860 0.513823410 H5 H 0.376163190 1.583401810 0.249070340 H6 H 0.439642510 1.798652470 0.322352390 H7 H 0.539708920 1.367711750 0.424080960 H8 H 0.475232190 1.152056850 0.351728570 H9 H 0.566075770 1.662986960 0.459228620 H10 H 0.502688430 1.813755610 0.459849150 H11 H 0.558569660 1.817180180 0.382549220 #END data_NPL2016_Tm_AJETAL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9548 _cell_length_b 10.4561 _cell_length_c 13.8541 _cell_angle_alpha 90.0 _cell_angle_beta 100.4437 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.852481140 0.787112220 0.118014250 S1 S 0.787250280 1.139352080 -0.289397690 O1 O 0.807786950 1.270509490 -0.256407880 O2 O 0.858724000 1.084764930 -0.362446150 N1 N 0.834778180 1.040615360 -0.188640170 N2 N 0.684836890 1.119981520 -0.083060790 C1 C 0.181680430 1.023819730 -0.392342060 C2 C 0.332098920 1.052633040 -0.366028430 C3 C 0.428335080 0.966185890 -0.390182960 C4 C 0.567047200 0.992666670 -0.368162690 C5 C 0.609436520 1.107661990 -0.321620910 C6 C 0.776953480 1.038715750 -0.104322310 C7 C 0.834666300 0.932350940 -0.047630840 C8 C 0.789325480 0.914103700 0.040793490 C9 C 0.693241860 0.997695520 0.066247300 C10 C 0.927116780 0.870278140 -0.100848420 C11 C 0.923910800 0.936836120 -0.185820180 C12 C 0.644368280 1.097835760 0.002191510 C13 C 0.378382620 1.166563900 -0.318604700 C14 C 0.516947630 1.194739350 -0.295384080 H1 H 0.142741390 1.047667970 -0.469285820 H2 H 0.123274860 1.079114310 -0.347428620 H3 H 0.161317690 0.922411270 -0.382743620 H4 H 0.393954290 0.877209260 -0.426666440 H5 H 0.641356160 0.926425550 -0.387580420 H6 H 0.656258530 0.985790090 0.134407820 H7 H 0.988571130 0.787071470 -0.078062950 H8 H 0.977165590 0.922399680 -0.245984220 H9 H 0.568712390 1.163207940 0.021277460 H10 H 0.305094820 1.233860190 -0.298820270 H11 H 0.553766320 1.281387270 -0.256979380 #END data_NPL2016_Tm_AKOVOL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9359 _cell_length_b 5.9448 _cell_length_c 11.5785 _cell_angle_alpha 90.0 _cell_angle_beta 85.9995 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.236835270 0.626506420 0.025557570 N1 N 0.263330190 0.171624790 0.334029410 C1 C 0.336072330 0.106210630 0.228633500 C2 C 0.329616210 0.240733310 0.134347850 C3 C 0.246734900 0.456800740 0.140617200 C4 C 0.173035640 0.514743890 0.254129180 C5 C 0.182500060 0.374717030 0.346013110 H1 H 0.268280630 0.069668480 0.403138260 H2 H 0.397435840 -0.056356410 0.226039530 H3 H 0.387898330 0.185853640 0.051964170 H4 H 0.108712860 0.674327340 0.265529470 H5 H 0.128167190 0.414399050 0.431870590 #END data_NPL2016_Tm_AKOVOL02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.5088 _cell_length_b 19.735 _cell_length_c 8.9642 _cell_angle_alpha 90.0 _cell_angle_beta 84.6493 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.795088490 0.016921840 0.214575730 N1 N 0.301306430 0.136861720 0.481528780 C1 C 0.252609940 0.076594530 0.417820950 C2 C 0.399071020 0.039571920 0.336745100 C3 C 0.610954000 0.061638970 0.314181480 C4 C 0.651207430 0.125418420 0.384434620 C5 C 0.499661020 0.160796940 0.464298700 H1 H 0.191173810 0.164450060 0.539826870 H2 H 0.092894100 0.061048310 0.436146910 H3 H 0.357104920 -0.007876670 0.287510230 H4 H 0.806693840 0.145247820 0.372501100 H5 H 0.526099500 0.208757400 0.517698760 S2 S -0.014471590 0.204849780 0.651203280 N2 N -0.148837340 0.397454100 0.410821150 C6 C -0.280341970 0.376253700 0.529844040 C7 C -0.242806930 0.318297570 0.604125740 C8 C -0.064708130 0.276701550 0.561499610 C9 C 0.066669170 0.302060900 0.435328280 C10 C 0.023328610 0.360429160 0.364611020 H6 H -0.177498930 0.441203560 0.358832050 H7 H -0.412641830 0.408288370 0.559705850 H8 H -0.348603250 0.302437080 0.697746560 H9 H 0.203218240 0.273533460 0.396864680 H10 H 0.119688270 0.380523800 0.270060570 #END data_NPL2016_Tm_ALABUK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.7889 _cell_length_b 20.7285 _cell_length_c 9.8115 _cell_angle_alpha 90.0 _cell_angle_beta 98.0396 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.224616410 0.951560410 0.084483640 N2 N 0.521365570 1.048859060 0.182840400 N3 N 0.657977640 1.095286610 0.245174320 N4 N 0.579357750 1.162442480 0.576251280 C1 C 0.077098910 0.905877940 0.030922400 C2 C -0.108333800 0.883465630 0.094076190 C3 C -0.141735440 0.910442700 0.219862820 C4 C 0.009796580 0.958149110 0.277009650 C5 C 0.192121730 0.977334640 0.206174660 C6 C 0.357560880 1.027458820 0.259317490 C7 C 0.390282680 1.063251920 0.379652210 C8 C 0.578865620 1.104846140 0.365514240 C9 C 0.688428580 1.151833250 0.466265410 C10 C 0.898204520 1.182323360 0.448659130 C11 C 0.995593720 1.225708100 0.547997100 C12 C 0.882608990 1.237186270 0.662041100 C13 C 0.675808100 1.204210500 0.670918860 H1 H 0.549535320 1.032455840 0.089871250 H2 H 0.108838920 0.886252160 -0.067397440 H3 H -0.222701400 0.846170860 0.045872700 H4 H -0.284311490 0.894590600 0.272448440 H5 H -0.011348660 0.980418130 0.374264860 H6 H 0.295439300 1.061000210 0.466290680 H7 H 0.978901370 1.171533510 0.358302670 H8 H 1.157644440 1.250097600 0.537082610 H9 H 0.952645620 1.270593920 0.742172870 H10 H 0.582732300 1.211641350 0.758419140 #END data_NPL2016_Tm_ALABUK02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.0529 _cell_length_b 4.4021 _cell_length_c 21.966 _cell_angle_alpha 90.0 _cell_angle_beta 131.8977 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.043811960 0.614967910 0.221953070 N2 N -0.058760410 0.883073000 0.141388690 N3 N -0.106410510 1.042872810 0.098085200 N4 N -0.166204450 1.435326390 -0.089803850 C1 C 0.090488990 0.454112300 0.258879380 C2 C 0.111544220 0.380043150 0.222180370 C3 C 0.081848380 0.476618530 0.142204740 C4 C 0.033006610 0.642843160 0.102650530 C5 C 0.015689740 0.711282090 0.145113960 C6 C -0.035805920 0.880045740 0.106927780 C7 C -0.071384280 1.050972740 0.036135910 C8 C -0.114544930 1.147936020 0.033629410 C9 C -0.163335410 1.335623940 -0.029339660 C10 C -0.204474210 1.402833480 -0.025950470 C11 C -0.249831030 1.580112910 -0.087333500 C12 C -0.253003720 1.684765610 -0.150190080 C13 C -0.210134990 1.605463670 -0.148340770 H1 H -0.044204460 0.779217760 0.193272970 H2 H 0.112069450 0.380582050 0.320872700 H3 H 0.149783530 0.249337840 0.255192310 H4 H 0.096370100 0.421202090 0.110946410 H5 H 0.008455900 0.718784420 0.040189660 H6 H -0.067605050 1.104679130 -0.007771560 H7 H -0.199952320 1.315545940 0.024225600 H8 H -0.282311650 1.635924590 -0.086335230 H9 H -0.287681640 1.823748520 -0.199356940 H10 H -0.211059760 1.682216010 -0.196241520 #END data_NPL2016_Tm_AMBACO05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 16.5112 _cell_length_b 11.8576 _cell_length_c 7.518 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105486850 0.918380620 0.018349450 C2 C 0.146240190 0.931418280 0.182178130 C3 C 0.185624090 1.030531060 0.224402980 C4 C 0.185886540 1.121907730 0.106255200 C5 C 0.145932200 1.111278880 -0.054238280 C6 C 0.105815750 1.011111440 -0.101826380 C7 C 0.064084430 1.002368460 -0.273538460 N1 N 0.065008490 0.820794960 -0.017223730 O1 O 0.031887440 0.917928670 -0.333668440 O2 O 0.062796870 1.100264890 -0.366346670 H1 H 0.145939310 0.861614480 0.275427940 H2 H 0.216471030 1.037385010 0.351285870 H3 H 0.216694690 1.199537890 0.140273280 H4 H 0.144954700 1.180574210 -0.147701520 H5 H 0.077587710 0.751030220 0.053631990 H6 H 0.042996210 0.810007730 -0.141507290 H7 H 0.034402810 1.086191920 -0.476587090 #END data_NPL2016_Tm_AMBACO06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 11.8813 _cell_length_b 13.7631 _cell_length_c 7.7021 _cell_angle_alpha 90.0 _cell_angle_beta 145.9461 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.024562930 0.131341440 0.418020200 C2 C 0.152374070 0.167181270 0.712869980 C3 C 0.088142660 0.174324270 0.800714260 C4 C -0.106793380 0.146428440 0.598918750 C5 C -0.234423980 0.111106860 0.309264290 C6 C -0.172990580 0.102390340 0.213789160 C7 C -0.310520950 0.062605810 -0.092779740 N1 N 0.090065540 0.128555340 0.333678020 O1 O -0.268695820 0.044681570 -0.190240580 O2 O -0.497496040 0.044411100 -0.270168040 H1 H 0.303271030 0.189672480 0.870609270 H2 H 0.190629810 0.202097250 1.029274640 H3 H -0.156486880 0.152332710 0.668800350 H4 H -0.385475780 0.088771970 0.149188950 H5 H 0.239384330 0.131988950 0.504790410 H6 H 0.004790860 0.090469940 0.139931570 H7 H -0.570564950 0.010699880 -0.453788090 #END data_NPL2016_Tm_AMBNAC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.4243 _cell_length_b 4.1711 _cell_length_c 18.6897 _cell_angle_alpha 90.0 _cell_angle_beta 89.7144 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155176760 0.333850460 0.927410610 C2 C 0.222870190 0.270684900 0.958082490 C3 C 0.285909460 0.388990180 0.927648060 C4 C 0.283138600 0.577008160 0.865234980 C5 C 0.215155830 0.639964410 0.834461690 C6 C 0.152260930 0.520274350 0.865200260 C7 C 0.089804290 0.201237110 0.962246130 N1 N 0.346376270 0.684467320 0.832891110 O1 O 0.089460280 0.030046550 1.014528530 O2 O 0.027361630 0.288272520 0.928985780 H1 H -0.011942360 0.174564710 0.952209230 H2 H 0.224703980 0.126272010 1.006176400 H3 H 0.338050430 0.336780180 0.951692290 H4 H 0.389941210 0.709395430 0.864874760 H5 H 0.340483040 0.868290680 0.798333640 H6 H 0.212248280 0.783355980 0.786134500 H7 H 0.100200900 0.570752650 0.841184780 C8 C 0.427121540 0.715114680 0.156893240 C9 C 0.456370350 0.800647530 0.223200610 C10 C 0.424945050 0.695880190 0.286288970 C11 C 0.362487930 0.501874190 0.285015730 C12 C 0.333234390 0.415656070 0.218363130 C13 C 0.365210290 0.520459830 0.155449370 C14 C 0.463136270 0.833242950 0.091430310 N2 N 0.329432170 0.404922620 0.347821040 O3 O 0.515234470 1.009882100 0.089728170 O4 O 0.431233650 0.725041480 0.030614730 H8 H 0.454741820 0.828016770 -0.009609220 H9 H 0.504398690 0.950166240 0.223923430 H10 H 0.448255380 0.763509260 0.337293990 H11 H 0.358008630 0.430240620 0.393267010 H12 H 0.297933610 0.207833100 0.345836710 H13 H 0.284988580 0.266881130 0.216602540 H14 H 0.342308680 0.452559700 0.104469420 #END data_NPL2016_Tm_AMBNAC04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.2953 _cell_length_b 8.6916 _cell_length_c 12.6679 _cell_angle_alpha 90.0 _cell_angle_beta 98.699 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.067658970 0.332219400 0.413254530 O2 O 0.376727520 0.344750980 0.527615300 C1 C 0.192549870 0.300877960 0.508011230 C2 C -0.125550740 0.045792270 0.727857500 C3 C 0.077131550 0.214765480 0.582052660 C4 C -0.129278960 0.154545760 0.551503370 C5 C 0.082027090 0.106018380 0.758206580 C6 C -0.229433920 0.071449620 0.623122290 C7 C 0.181520540 0.188206390 0.686086710 N1 N -0.229165100 -0.031500890 0.801234890 H1 H 0.149132470 0.398671110 0.373098370 H2 H -0.130183680 -0.078196860 0.863037500 H3 H -0.347874410 -0.103281930 0.769558580 H4 H -0.210631750 0.173635320 0.471069180 H5 H 0.163906760 0.087427370 0.838878620 H6 H -0.389670170 0.025754400 0.598674400 H7 H 0.342094430 0.233579700 0.708807830 #END data_NPL2016_Tm_AMBZPH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,1/3+z 3 -x+y,-x,2/3+z _cell_length_a 9.4161 _cell_length_b 9.4161 _cell_length_c 11.2858 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755489590 0.543145880 0.019470430 C2 C 0.848284640 0.675047380 0.095971550 C3 C 1.003096940 0.712092350 0.132569260 C4 C 1.072724670 0.619084800 0.092037840 C5 C 0.981325150 0.488393510 0.014004320 C6 C 0.825163050 0.450850330 -0.020769310 C7 C 0.466105450 0.345376400 -0.059168570 C8 C 0.360508370 0.330596820 -0.151762490 C9 C 0.241076130 0.178451560 -0.192098640 C10 C 0.220731000 0.034345920 -0.139067880 C11 C 0.324982920 0.048641140 -0.045268450 C12 C 0.446540070 0.201719050 -0.007150170 C13 C 0.591371890 0.512739030 -0.018878280 N1 N 1.230498890 0.660231410 0.124338100 N2 N 0.104655810 -0.118589940 -0.181843920 O1 O 0.560199370 0.624289230 -0.019473610 H1 H 0.795433610 0.748018400 0.125501930 H2 H 1.072494010 0.813950680 0.192490670 H3 H 1.034324080 0.417247610 -0.019735580 H4 H 0.757659780 0.350401430 -0.081799190 H5 H 0.373950360 0.441635570 -0.190997650 H6 H 0.161938330 0.169442210 -0.265069090 H7 H 0.310089650 -0.061322690 -0.002698710 H8 H 0.525321260 0.209931150 0.065611470 H9 H 1.261398940 0.572527190 0.116082480 H10 H 1.276103690 0.728894950 0.197993060 H11 H 0.068361760 -0.212764140 -0.124594960 H12 H 0.010306030 -0.122201850 -0.226800730 #END data_NPL2016_Tm_AMBZPH02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.8264 _cell_length_b 8.3013 _cell_length_c 24.1056 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.206083910 0.362981590 0.084908960 N1 N 0.518944150 1.090210870 0.048063590 N2 N -0.513263630 0.394276980 0.282570050 C1 C 0.442990860 0.652607140 0.065351630 C2 C 0.535205530 0.798591780 0.049344400 C3 C 0.422116000 0.943670910 0.062304890 C4 C 0.216152770 0.936166260 0.092412970 C5 C 0.127339630 0.789076330 0.109182490 C6 C 0.238705010 0.644463010 0.096065330 C7 C 0.145348060 0.483041420 0.110446720 C8 C -0.030795460 0.469340280 0.155152790 C9 C -0.011884890 0.550552430 0.205830450 C10 C -0.167691770 0.523842610 0.248347340 C11 C -0.349326310 0.414718220 0.241326280 C12 C -0.367251740 0.331799890 0.190676140 C13 C -0.208290970 0.357057440 0.148941950 H1 H 0.419253440 1.188308770 0.053041250 H2 H 0.618547740 1.091564970 0.013898550 H3 H -0.461033550 0.418170580 0.321620270 H4 H -0.605918260 0.291803580 0.280235270 H5 H 0.527119990 0.540555690 0.054596800 H6 H 0.695671840 0.802577530 0.026546840 H7 H 0.125465710 1.046705760 0.102261390 H8 H -0.033508340 0.786411190 0.131629030 H9 H 0.128416670 0.634080000 0.212354440 H10 H -0.149315310 0.587236810 0.287456960 H11 H -0.506070830 0.246398480 0.184688690 H12 H -0.218355550 0.289314790 0.110620740 #END data_NPL2016_Tm_AMNTPY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.008 _cell_length_b 4.9651 _cell_length_c 14.8154 _cell_angle_alpha 90.0 _cell_angle_beta 106.1933 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326305240 0.175485610 0.479122400 C2 C 0.219881340 -0.041529100 0.470381780 C3 C 0.202337570 -0.166516900 0.550962320 C4 C 0.287249800 -0.075924850 0.638229810 C5 C 0.387963890 0.140180580 0.640631510 N1 N 0.407633780 0.261503520 0.565244890 N2 N 0.352876130 0.307969670 0.405991860 N3 N 0.129723120 -0.144306110 0.379842420 O1 O 0.157621240 -0.056944940 0.308094780 O2 O 0.031156490 -0.315116080 0.378537740 H1 H 0.437424390 0.447237640 0.420066980 H2 H 0.304656910 0.243413980 0.339845560 H3 H 0.121458120 -0.331756470 0.542401950 H4 H 0.277020770 -0.167936400 0.702366590 H5 H 0.457120670 0.218921870 0.707605140 #END data_NPL2016_Tm_AMNTPY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.9186 _cell_length_b 7.1088 _cell_length_c 18.9483 _cell_angle_alpha 90.0 _cell_angle_beta 97.9888 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.766531980 0.577592120 0.920411210 N2 N 0.761625100 0.295340380 0.977637290 N3 N 0.269745530 0.180462330 0.878285670 C1 C 0.644092160 0.408850940 0.925362710 C2 C 0.409982820 0.359770160 0.875852960 C3 C 0.308980810 0.486587330 0.822535700 C4 C 0.437258880 0.658332770 0.818598580 C5 C 0.665972360 0.695482540 0.869299130 O1 O 0.346189540 0.072277390 0.928241820 O2 O 0.080866140 0.144650400 0.831017070 H1 H 0.672148190 0.173439180 0.988625470 H2 H 0.131473480 0.445728320 0.785523010 H3 H 0.364589250 0.760621680 0.778105280 H4 H 0.773782050 0.828703070 0.868444890 H5 H 0.923186870 0.346247890 1.010536970 #END data_NPL2016_Tm_AMNTPY02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 4.9151 _cell_length_b 7.1083 _cell_length_c 18.8711 _cell_angle_alpha 90.0 _cell_angle_beta 97.0784 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.346182600 0.077838670 0.579629440 N2 N 0.284256850 -0.204636030 0.522387050 N3 N -0.108076680 -0.319540480 0.621811930 O1 O -0.249119450 -0.355502540 0.669209230 O2 O -0.081919330 -0.427718990 0.571757930 C1 C 0.218910380 -0.091002520 0.574674570 C2 C 0.034274030 -0.140059710 0.624197820 C3 C -0.013577610 -0.013110640 0.677522880 C4 C 0.118440740 0.158764120 0.681444850 C5 C 0.296535950 0.195867380 0.630740730 H1 H 0.183556400 -0.326570270 0.511464270 H2 H 0.412958230 -0.153891600 0.489457960 H3 H -0.154032710 -0.053974100 0.714558820 H4 H 0.086084120 0.261171570 0.721933830 H5 H 0.405106760 0.329165810 0.631593260 #END data_NPL2016_Tm_APUSAF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 10.301 _cell_length_b 7.5758 _cell_length_c 12.5239 _cell_angle_alpha 90.0 _cell_angle_beta 104.8099 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.566495390 0.715160730 0.090885590 C2 C 0.434012920 0.787234040 0.033524250 C3 C 0.342971400 0.831627190 0.095419130 C4 C 0.217438250 0.900075190 0.043910860 C5 C 0.180786020 0.925158890 -0.070023050 C6 C 0.270582980 0.881334300 -0.132338510 C7 C 0.396079110 0.812985580 -0.081130870 C8 C 0.664879280 0.668587140 0.039467090 C9 C 0.791158620 0.600983860 0.102984580 C10 C 0.897628240 0.550168300 0.047216800 C11 C 0.896084090 0.603281640 -0.060220440 C12 C 1.004502730 0.446619980 0.106306910 C13 C 1.436217450 0.283151460 -0.091094540 C14 C 1.569159540 0.213029260 -0.033261210 C15 C 1.660076880 0.167015670 -0.094935240 C16 C 1.786068580 0.100465160 -0.042923560 C17 C 1.823231830 0.078717480 0.071276960 C18 C 1.733439660 0.123800010 0.133344010 C19 C 1.607478900 0.190243710 0.081631740 C20 C 1.339842290 0.337507470 -0.039533960 C21 C 1.211975010 0.399148350 -0.103763430 C22 C 1.105483380 0.450209520 -0.048136680 C23 C 1.106936440 0.396784840 0.059207350 C24 C 0.998486400 0.553412120 -0.107334060 O1 O 0.586502190 0.698280870 0.199014690 O2 O 0.814945400 0.581225710 0.205531440 O3 O 1.413696260 0.290287560 -0.199849490 O4 O 1.186787340 0.413358810 -0.206726810 H1 H 0.680936330 0.651183240 0.226843600 H2 H 0.372167080 0.811723650 0.183818450 H3 H 0.148094540 0.933863570 0.092792380 H4 H 0.082875110 0.978532310 -0.110187360 H5 H 0.242641630 0.900496280 -0.221017540 H6 H 0.464298820 0.779862980 -0.130960690 H7 H 0.645735890 0.680233260 -0.048794140 H8 H 0.816007220 0.686200200 -0.106975190 H9 H 1.004802210 0.406628130 0.189298170 H10 H 1.320486780 0.341321090 -0.227644280 H11 H 1.630486950 0.184366710 -0.183541490 H12 H 1.855374130 0.065553460 -0.091616380 H13 H 1.921493240 0.026794010 0.111828400 H14 H 1.761674520 0.106869230 0.222200630 H15 H 1.539007160 0.223655560 0.131182930 H16 H 1.360865230 0.334199970 0.049131970 H17 H 1.186990660 0.313592650 0.105754080 H18 H 0.998008400 0.593124620 -0.190415080 #END data_NPL2016_Tm_APUSAF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 12.9532 _cell_length_b 4.8392 _cell_length_c 31.7811 _cell_angle_alpha 90.0 _cell_angle_beta 101.055 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816336180 0.418095500 0.381045340 C2 C 0.757025900 0.614789510 0.350071570 C3 C 0.811503210 0.776654140 0.324951060 C4 C 0.757927330 0.964205730 0.295533080 C5 C 0.649264770 0.992313520 0.290618050 C6 C 0.594278720 0.830941070 0.315250000 C7 C 0.647592890 0.643581480 0.344704530 C8 C 0.773924230 0.274426560 0.411125010 C9 C 0.836334460 0.076253090 0.438413770 C10 C 0.789861490 -0.088543900 0.469928810 C11 C 0.683503970 -0.075931510 0.472964320 C12 C 0.856712040 -0.264259600 0.497710970 C13 C 0.685083220 -0.918208340 0.619355740 C14 C 0.743988460 -1.115746480 0.650300330 C15 C 0.689047870 -1.278894270 0.675078240 C16 C 0.742249510 -1.467231420 0.704458460 C17 C 0.850984930 -1.494911710 0.709665240 C18 C 0.906421430 -1.332364500 0.685361450 C19 C 0.853480270 -1.144239900 0.655941570 C20 C 0.728046630 -0.772364050 0.589649580 C21 C 0.665713030 -0.574350750 0.562302130 C22 C 0.712241280 -0.409764460 0.530780070 C23 C 0.818581090 -0.422578860 0.527719740 C24 C 0.645386660 -0.234114650 0.502987300 O1 O 0.915858950 0.384545620 0.377730260 O2 O 0.931167640 0.037534510 0.436714660 O3 O 0.585639370 -0.883418000 0.622701760 O4 O 0.570774160 -0.536049350 0.563866590 H1 H 0.944816440 0.245011980 0.400725100 H2 H 0.895833770 0.753320780 0.328937780 H3 H 0.801042600 1.088600360 0.276404040 H4 H 0.607478820 1.138373890 0.267636770 H5 H 0.509644070 0.850445950 0.311341170 H6 H 0.603456890 0.517130230 0.363083530 H7 H 0.693540580 0.311613040 0.413745430 H8 H 0.629493700 0.055950560 0.451761860 H9 H 0.938691710 -0.272575790 0.495087310 H10 H 0.556908880 -0.743473730 0.599731290 H11 H 0.604664220 -1.255871420 0.670869220 H12 H 0.698784660 -1.592591240 0.723327480 H13 H 0.892477100 -1.641577780 0.732619970 H14 H 0.991108180 -1.351558290 0.689497340 H15 H 0.897942620 -1.016887720 0.637816750 H16 H 0.808458670 -0.809732690 0.587087170 H17 H 0.872572950 -0.554609700 0.548905160 H18 H 0.563406500 -0.225824920 0.505607680 #END data_NPL2016_Tm_ATAWIC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.4435 _cell_length_b 5.7622 _cell_length_c 14.3286 _cell_angle_alpha 90.0 _cell_angle_beta 108.3421 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.571673070 0.261646950 0.246843460 C2 C 0.506653440 0.299681000 0.321109850 C3 C 0.582956190 0.338998000 0.428289940 C4 C 0.666711230 0.536042170 0.452325850 C5 C 0.428488820 0.513755340 0.288100020 C6 C 0.349155690 0.486394800 0.182745340 C7 C 0.416165270 0.443993850 0.111302120 C8 C 0.492954560 0.230705090 0.142246080 N1 N 0.650818210 0.054271670 0.280384470 O1 O 0.650736760 -0.096780880 0.221285720 O2 O 0.711621690 0.057686130 0.366237040 O3 O 0.440867490 0.099534830 0.319081240 O4 O 0.563812470 0.222432010 0.491677240 H1 H 0.629578080 0.406657760 0.250712620 H2 H 0.454705440 0.056520150 0.387528050 H3 H 0.621091960 0.700158970 0.447729090 H4 H 0.716115990 0.544896000 0.401669830 H5 H 0.723164540 0.513688070 0.527108250 H6 H 0.380516270 0.533433430 0.339740610 H7 H 0.480110210 0.670183690 0.293310270 H8 H 0.296202640 0.641152500 0.161633800 H9 H 0.292833130 0.339303570 0.180287930 H10 H 0.467542840 0.597395280 0.108913350 H11 H 0.358766980 0.418342740 0.036705860 H12 H 0.441500930 0.076141690 0.140024400 H13 H 0.542724350 0.201602300 0.092844570 #END data_NPL2016_Tm_ATAWIC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.7095 _cell_length_b 11.3703 _cell_length_c 11.4348 _cell_angle_alpha 100.7278 _cell_angle_beta 110.9233 _cell_angle_gamma 101.7267 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316762920 0.826031880 0.042040360 C2 C 0.313930850 0.687999390 0.004792860 C3 C 0.462371620 0.666811520 -0.032324680 C4 C 0.646804250 0.732007500 0.061635760 C5 C 0.324446830 0.634227260 0.121556700 C6 C 0.181571990 0.651656610 0.165088330 C7 C 0.190087260 0.790023520 0.201577870 C8 C 0.174219730 0.842650080 0.084955830 N1 N 0.306182500 0.875822020 -0.074703680 O1 O 0.188697260 0.917765430 -0.123065230 O2 O 0.422364440 0.871310540 -0.110420930 O3 O 0.157342760 0.623985710 -0.103941560 O4 O 0.424873270 0.586368000 -0.132099920 H1 H 0.442386110 0.882434240 0.118004590 H2 H 0.183897820 0.565095460 -0.161617310 H3 H 0.691049070 0.671779140 0.122716350 H4 H 0.664729310 0.822510550 0.125049680 H5 H 0.724621930 0.743823920 0.005959890 H6 H 0.314589970 0.535069510 0.090343250 H7 H 0.450167330 0.680444800 0.203283920 H8 H 0.057331470 0.598436610 0.085047780 H9 H 0.192353260 0.613233320 0.247554430 H10 H 0.312168840 0.843237030 0.284882670 H11 H 0.087357280 0.802054850 0.231924850 H12 H 0.179992400 0.941421720 0.107936810 H13 H 0.050771410 0.792365470 0.003132690 C9 C 0.183239090 0.173749760 0.458083500 C10 C 0.186084030 0.311808650 0.495139800 C11 C 0.037632740 0.333084980 0.532171730 C12 C -0.146803360 0.267809770 0.438238330 C13 C 0.175377140 0.365247190 0.378128260 C14 C 0.319016130 0.348261540 0.335389590 C15 C 0.310354020 0.209869490 0.298765520 C16 C 0.325698440 0.156928290 0.415089620 N2 N 0.193873990 0.124135330 0.574940370 O5 O 0.311405360 0.082271130 0.623415510 O6 O 0.077750740 0.128793570 0.610688180 O7 O 0.342629920 0.375945130 0.603823990 O8 O 0.075082650 0.413701020 0.631809510 H14 H 0.057574750 0.117328360 0.382203460 H15 H 0.316135940 0.435166900 0.661224210 H16 H -0.224363670 0.255031490 0.493981010 H17 H -0.164537880 0.177747190 0.374133450 H18 H -0.191544170 0.328464680 0.377875400 H19 H 0.049961930 0.318510760 0.296228200 H20 H 0.184447380 0.464301640 0.408898250 H21 H 0.308888530 0.386855350 0.253113670 H22 H 0.442908400 0.401417650 0.415845900 H23 H 0.412794610 0.197779340 0.268067090 H24 H 0.188466360 0.156982790 0.215090350 H25 H 0.319510790 0.058086040 0.391853380 H26 H 0.449185600 0.206908900 0.496990400 #END data_NPL2016_Tm_ATCPEN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.7491 _cell_length_b 7.7587 _cell_length_c 7.0036 _cell_angle_alpha 90.0 _cell_angle_beta 98.4841 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306474230 0.157386870 0.298975360 C2 C 0.245634210 0.010154440 0.290343220 C3 C 0.126130310 0.022405150 0.277061610 C4 C 0.417989720 0.142858810 0.304895300 C5 C 0.260158010 0.323620890 0.299503740 C6 C 0.082395770 -0.111416130 0.388735070 N1 N 0.286748530 -0.148631630 0.282395330 N2 N 0.508759700 0.131044140 0.309687160 N3 N 0.222389470 0.459115890 0.299920440 N4 N 0.047863590 -0.217024960 0.476862110 H1 H 0.104036670 0.148889390 0.326393250 H2 H 0.090423790 0.010603910 0.125400730 H3 H 0.365879410 -0.168578960 0.308189190 H4 H 0.242189740 -0.253749250 0.297665610 #END data_NPL2016_Tm_ATCPEN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.4579 _cell_length_b 5.5112 _cell_length_c 11.0915 _cell_angle_alpha 90.0 _cell_angle_beta 99.0223 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126932260 0.006886750 0.191238500 C2 C 0.229699080 -0.192863620 0.255012330 C3 C 0.144068230 -0.259820410 0.374545620 C4 C 0.209818620 0.074965910 0.081011350 C5 C -0.061850670 0.143540070 0.234146810 C6 C 0.237411080 -0.493696960 0.422667410 N1 N 0.406461090 -0.329074190 0.217657600 N2 N 0.277420240 0.130449750 -0.008836320 N3 N -0.215893080 0.255056330 0.269179410 N4 N 0.311238030 -0.678674240 0.460746300 H1 H -0.058629980 -0.260644560 0.361890750 H2 H 0.204527170 -0.118678580 0.442138370 H3 H 0.470968650 -0.289520380 0.139455910 H4 H 0.475331470 -0.477793430 0.263978870 #END data_NPL2016_Tm_AWELOE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9341 _cell_length_b 6.0281 _cell_length_c 15.3984 _cell_angle_alpha 90.0 _cell_angle_beta 100.2544 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304875520 0.762136500 0.366948980 C2 C 0.115913050 0.672215180 0.278507980 C3 C 0.291614060 0.430172550 0.282995180 C4 C 0.411674450 0.457454520 0.332585030 C5 C 0.418398320 0.652440360 0.381575610 C6 C 0.508063420 0.327437260 0.335210950 C7 C 0.520949470 0.732475000 0.426843100 C8 C 0.611617490 0.399480130 0.383690970 C9 C 0.618870820 0.603082240 0.428986990 C10 C 0.829318660 0.595337540 0.487393600 O1 O 0.278590090 0.939433640 0.395413870 O2 O 0.852397380 0.422614540 0.453879970 N1 N 0.233023060 0.618396060 0.313832590 N2 N 0.721481910 0.687550490 0.476820200 N3 N 0.910135140 0.718672600 0.543248130 H1 H 0.097953290 0.833284770 0.305091560 H2 H 0.057725030 0.548341560 0.297579950 H3 H 0.101604630 0.682521060 0.206308650 H4 H 0.287723640 0.438105530 0.211254670 H5 H 0.252780400 0.272930740 0.297836140 H6 H 0.505021790 0.172305930 0.299202110 H7 H 0.523506800 0.890241180 0.461100410 H8 H 0.687845150 0.301715810 0.386487330 H9 H 0.711070090 0.821188750 0.513940760 H10 H 0.991228940 0.679511220 0.539334320 H11 H 0.896711250 0.883326180 0.547617090 #END data_NPL2016_Tm_AWELOE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.6255 _cell_length_b 11.6757 _cell_length_c 11.8281 _cell_angle_alpha 90.0 _cell_angle_beta 91.2968 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340406870 0.324458760 0.571789990 C2 C 0.433772110 0.140346890 0.487835240 C3 C 0.335732900 0.313627790 0.371276650 C4 C 0.278452910 0.431443290 0.407416790 C5 C 0.282683420 0.436906150 0.524884730 C6 C 0.223692260 0.526125100 0.345293230 C7 C 0.234784480 0.534481640 0.582750100 C8 C 0.174949540 0.625781210 0.401479840 C9 C 0.180215200 0.630600350 0.520369150 C10 C 0.079703700 0.833939710 0.539417510 O1 O 0.357279340 0.295897180 0.670445640 O2 O 0.068791180 0.857993980 0.439501110 N1 N 0.374188970 0.257374370 0.478876840 N2 N 0.133180290 0.728400230 0.581945240 N3 N 0.035515600 0.909984080 0.623286080 H1 H 0.482608490 0.126900930 0.574112790 H2 H 0.540176140 0.124811310 0.429249070 H3 H 0.327981450 0.079044840 0.469489490 H4 H 0.232041880 0.268265750 0.323454000 H5 H 0.452391880 0.315959510 0.318672310 H6 H 0.218023590 0.524446400 0.253609430 H7 H 0.239762800 0.535031180 0.674508910 H8 H 0.132509790 0.700493000 0.354838400 H9 H 0.129171880 0.719309190 0.666543180 H10 H 0.015408630 0.993151520 0.605232610 H11 H 0.072986860 0.895018540 0.704174890 #END data_NPL2016_Tm_AWEWAB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.882 _cell_length_b 7.4149 _cell_length_c 13.0375 _cell_angle_alpha 90.0 _cell_angle_beta 99.6086 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.925799360 0.871408820 0.848953750 C2 C 0.815648230 0.889862480 0.872229930 C3 C 0.797037110 0.888179470 0.974460390 C4 C 0.695086660 0.896233210 0.996551800 C5 C 0.610653510 0.906679720 0.914875020 C6 C 0.627020030 0.911815440 0.812074250 C7 C 0.729547860 0.905778660 0.790238550 C8 C 0.686477550 0.875071220 0.597048930 C9 C 0.732245640 0.916386560 0.501017960 C10 C 0.839003690 0.893928210 0.495714210 C11 C 0.875860590 0.926837450 0.403007860 C12 C 0.806412930 0.981833050 0.315052230 C13 C 0.699664850 1.001914530 0.319616860 C14 C 0.662559960 0.967204100 0.411787210 N1 N 0.752133640 0.916191810 0.688422160 O1 O 0.955987910 1.017747250 0.787359260 O2 O 0.596746980 0.819329290 0.592150040 H1 H 0.981897750 0.858181610 0.921499610 H2 H 0.932509690 0.750944480 0.802198340 H3 H 0.863571490 0.877777540 1.037315670 H4 H 0.681805010 0.893451490 1.076417360 H5 H 0.530803230 0.911817230 0.930873430 H6 H 0.561688580 0.918100910 0.748558150 H7 H 0.893757940 0.849811590 0.563376770 H8 H 0.958621530 0.908486090 0.399375730 H9 H 0.835234870 1.007770170 0.242963040 H10 H 0.645350000 1.043452510 0.251064350 H11 H 0.579654020 0.977904120 0.416368880 H12 H 0.823761710 0.968661900 0.683461370 H13 H 0.945576000 1.127855920 0.823615710 #END data_NPL2016_Tm_AWEWAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.3276 _cell_length_b 12.8646 _cell_length_c 18.4552 _cell_angle_alpha 90.0 _cell_angle_beta 92.7711 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270633920 0.046758990 0.191922800 C2 C 0.259519520 -0.010375810 0.263133160 C3 C 0.443806500 0.008404600 0.317728740 C4 C 0.456457390 -0.049555740 0.381451270 C5 C 0.281327140 -0.128108140 0.390514150 C6 C 0.094166850 -0.148461220 0.337227660 C7 C 0.082054500 -0.090150830 0.273117900 C8 C -0.253778150 -0.192151800 0.205448700 C9 C -0.400563580 -0.191828250 0.133808640 C10 C -0.332580270 -0.133598700 0.073797210 C11 C -0.473831620 -0.140072060 0.008514380 C12 C -0.683191780 -0.204841130 0.002473040 C13 C -0.750368090 -0.263804750 0.061889750 C14 C -0.608952870 -0.257782370 0.126983600 N1 N -0.103605750 -0.106388470 0.217533290 O1 O 0.032578950 0.086157520 0.163716290 O2 O -0.270772590 -0.263787400 0.248283150 H1 H 0.408713830 0.109635310 0.197042390 H2 H 0.330609770 -0.005965440 0.149596250 H3 H 0.580448420 0.069378470 0.309676560 H4 H 0.601242400 -0.033696810 0.423217320 H5 H 0.288407850 -0.174121780 0.439767520 H6 H -0.041736700 -0.209411870 0.343865040 H7 H -0.169437440 -0.083245960 0.076987450 H8 H -0.419316750 -0.094881320 -0.037717000 H9 H -0.792902240 -0.209729220 -0.048422180 H10 H -0.912526630 -0.314662600 0.057310460 H11 H -0.655182000 -0.303945690 0.173519800 H12 H -0.120370150 -0.047135660 0.181463640 H13 H -0.031908110 0.133072000 0.199054670 #END data_NPL2016_Tm_AWUNOV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2-x,1/2+y,1/2-z 4 1/2+x,1/2-y,1/2-z 5 +y,-x,-z 6 -y,+x,-z 7 1/2+y,1/2+x,1/2+z 8 1/2-y,1/2-x,1/2+z _cell_length_a 13.2592 _cell_length_b 13.2592 _cell_length_c 14.1509 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.295595080 0.370366080 0.052212610 O2 O 0.192402930 0.608651420 0.098178470 N1 N -0.009866800 0.374358310 -0.039011470 N2 N 0.142587910 0.438311530 0.007067210 N3 N 0.352532020 0.547785870 0.126113630 N4 N 0.500663530 0.620469110 0.172914700 C1 C 0.087908760 0.354963220 -0.026194700 C2 C 0.132986670 0.261980980 -0.046431900 C3 C 0.070941870 0.185825480 -0.080321600 C4 C -0.031501970 0.204350300 -0.093556950 C5 C -0.067834300 0.300011750 -0.071949080 C6 C 0.234516760 0.439040610 0.048927580 C7 C 0.256738190 0.543047550 0.093584720 C8 C 0.400475440 0.629461800 0.170576740 C9 C 0.553078570 0.692655120 0.216517160 C10 C 0.508633000 0.775765180 0.259640500 C11 C 0.403874100 0.783225260 0.257409000 C12 C 0.347586340 0.708963240 0.212717790 H1 H 0.101222920 0.501940290 0.016953400 H2 H 0.398615170 0.488388230 0.112953170 H3 H 0.212658360 0.251259420 -0.034659900 H4 H 0.102708460 0.112548760 -0.096592470 H5 H -0.081812110 0.146615550 -0.120055810 H6 H -0.147000020 0.318318790 -0.081409980 H7 H 0.634384680 0.683008920 0.216912670 H8 H 0.554624700 0.832338160 0.294048650 H9 H 0.365873570 0.846289790 0.290650720 H10 H 0.266415710 0.712020740 0.208445140 #END data_NPL2016_Tm_AWUNOV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.6906 _cell_length_b 11.2715 _cell_length_c 11.2689 _cell_angle_alpha 100.535 _cell_angle_beta 99.3396 _cell_angle_gamma 113.9137 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.834883990 0.449381230 0.378962050 C2 C 0.932957460 0.418201760 0.303850010 C3 C 0.911903300 0.286094840 0.274134710 C4 C 0.795530000 0.190582370 0.319357460 C5 C 0.704454930 0.233634190 0.394596430 C6 C 0.553842510 0.021332320 0.452141040 C7 C 0.167488830 -0.448427130 0.623679460 C8 C 0.071331520 -0.416465260 0.700134250 C9 C 0.091740090 -0.284510850 0.728843060 C10 C 0.205477300 -0.189940720 0.681277320 C11 C 0.294617410 -0.233774470 0.604751460 C12 C 0.442626590 -0.023024710 0.544402730 N1 N 0.722511830 0.359613980 0.423825200 N2 N 0.583834070 0.147575090 0.446599410 N3 N 0.277240640 -0.359598110 0.576561550 N4 N 0.412639610 -0.149123720 0.550065390 O1 O 0.606001850 -0.051913780 0.396349760 O2 O 0.390764750 0.050308590 0.600468010 H1 H 0.846417770 0.550857940 0.404620320 H2 H 1.022462260 0.494909690 0.269877740 H3 H 0.985314030 0.257071890 0.215703800 H4 H 0.774407400 0.087013620 0.298794420 H5 H 0.530705900 0.192247880 0.502590920 H6 H 0.156507340 -0.549780260 0.598780770 H7 H -0.016105010 -0.492411130 0.735946590 H8 H 0.019839200 -0.254853990 0.788298040 H9 H 0.225876630 -0.086566000 0.700968570 H10 H 0.464194250 -0.196199220 0.494947400 C13 C 0.747280140 0.526984740 0.970571360 C14 C 0.637681000 0.403129210 0.984741460 C15 C 0.499461070 0.311969370 0.882712890 C16 C 0.474872180 0.346570550 0.771541020 C17 C 0.594009530 0.473666600 0.767803050 C18 C 0.482175780 0.452593060 0.543999950 C19 C 0.258135000 0.468807600 0.027762510 C20 C 0.365092220 0.593825130 0.014317230 C21 C 0.500727130 0.686406660 0.117236480 C22 C 0.525041480 0.652213370 0.228669940 C23 C 0.408437040 0.523956340 0.231667360 C24 C 0.515854800 0.545740660 0.456321570 N5 N 0.726730690 0.562558990 0.864716950 N6 N 0.581287070 0.522041020 0.662343480 N7 N 0.278526440 0.433591480 0.133817890 N8 N 0.420486540 0.475709580 0.337355260 O3 O 0.376734110 0.333575960 0.505668880 O4 O 0.619320530 0.665267560 0.494976540 H11 H 0.856593940 0.601601790 1.047415300 H12 H 0.660054910 0.379263280 1.072772110 H13 H 0.410426510 0.214381170 0.889491940 H14 H 0.370314820 0.279165560 0.689843790 H15 H 0.665504590 0.619750870 0.673398320 H16 H 0.151095210 0.392967320 -0.049831160 H17 H 0.342862920 0.617416680 -0.073870480 H18 H 0.587846280 0.784864130 0.110999700 H19 H 0.627451370 0.720757730 0.311096550 H20 H 0.335734590 0.377541680 0.323592230 C25 C 0.770429510 0.886397870 0.891523860 C26 C 0.765316660 1.003293400 0.952299280 C27 C 0.806150800 1.108714960 0.896358400 C28 C 0.850240760 1.094634730 0.783385950 C29 C 0.853003410 0.973034030 0.731512400 C30 C 0.976431840 1.034162050 0.555567410 C31 C 1.234708140 1.113136550 0.111367790 C32 C 1.240838910 0.996517190 0.051058050 C33 C 1.197201450 0.890341700 0.106078950 C34 C 1.149300450 0.903376530 0.217624920 C35 C 1.145988710 1.024841680 0.269143880 C36 C 1.019519590 0.963237450 0.443963760 N9 N 0.812998480 0.870553520 0.783177110 N10 N 0.892326940 0.945429570 0.616792510 N11 N 1.188637770 1.128025030 0.218362460 N12 N 1.102815130 1.051750910 0.382411050 O5 O 1.015523490 1.154400960 0.579507880 O6 O 0.981284730 0.843129640 0.420362640 H21 H 0.738869740 0.801167420 0.931021560 H22 H 0.729999200 1.011023720 1.040193400 H23 H 0.803061270 1.201455080 0.940000590 H24 H 0.883617920 1.173586680 0.736735270 H25 H 0.879579740 0.850742340 0.584891560 H26 H 1.268327490 1.198935340 0.072581760 H27 H 1.279007980 0.989555200 -0.035755030 H28 H 1.200921040 0.797760000 0.062781360 H29 H 1.113554950 0.823783420 0.263463710 H30 H 1.116535550 1.146877660 0.413088860 #END data_NPL2016_Tm_AXAJOZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7003 _cell_length_b 13.96 _cell_length_c 7.8522 _cell_angle_alpha 90.0 _cell_angle_beta 93.5003 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.783745170 0.974510940 0.177721810 O1 O 0.502475020 1.222856820 0.460016200 O2 O 0.234378460 1.043153150 0.297101140 N1 N 0.368189570 1.132741960 0.377730270 N2 N 0.384806040 0.984689280 0.238404630 N3 N 0.630963120 1.075786810 0.320439420 N4 N 0.538362500 0.926685410 0.174689600 C1 C 0.530051010 1.074987750 0.322713990 C2 C 0.471031810 1.149305420 0.391885880 C3 C 0.322720710 1.053730420 0.304898550 C4 C 0.484706240 0.995050920 0.246833540 C5 C 0.687327020 1.138100690 0.396234950 C6 C 0.793463020 1.132965450 0.393586170 C7 C 0.846624240 1.061684780 0.309291050 C8 C 0.948851720 1.063423650 0.326559650 C9 C 0.998834160 1.133689040 0.422399460 C10 C 0.947512100 1.204614450 0.503518580 C11 C 0.846234820 1.203167620 0.488585530 C12 C 0.303587010 1.204856980 0.446816080 C13 C 0.338490980 0.900702140 0.157059800 C14 C 0.883594660 0.910414530 0.084560140 H1 H 0.611644720 0.932180200 0.199444450 H2 H 0.511629490 0.861485650 0.144680510 H3 H 0.658312220 1.198006540 0.465927270 H4 H 0.991078420 1.009617830 0.265172250 H5 H 1.078078050 1.132556330 0.432874080 H6 H 0.985859580 1.259849420 0.577768480 H7 H 0.804952000 1.257357170 0.552172260 H8 H 0.255410380 1.234787680 0.344637030 H9 H 0.350073810 1.260313780 0.504928490 H10 H 0.258743900 1.171991990 0.540779060 H11 H 0.359845010 0.893984640 0.025852090 H12 H 0.260006150 0.911123650 0.157507290 H13 H 0.358317150 0.835593380 0.228541120 H14 H 0.929534760 0.958660270 0.015179480 H15 H 0.847661270 0.860284070 -0.005444060 H16 H 0.927942970 0.870066560 0.179729780 #END data_NPL2016_Tm_AXAJOZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.092 _cell_length_b 12.725 _cell_length_c 14.6175 _cell_angle_alpha 90.0 _cell_angle_beta 91.2734 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.242594790 0.095521520 0.017015520 O1 O 0.204015730 0.542504870 0.039473460 O2 O 0.456034310 0.607065310 -0.231248640 N1 N 0.326695980 0.574144190 -0.097415580 N2 N 0.458285850 0.438105450 -0.177404780 N3 N 0.281127360 0.316214040 0.021653090 N4 N 0.466889390 0.266396800 -0.119950160 C1 C 0.325058230 0.397562990 -0.035734240 C2 C 0.279599800 0.506400640 -0.024936530 C3 C 0.415542060 0.545068300 -0.172450310 C4 C 0.413433240 0.367000100 -0.111786440 C5 C 0.210271050 0.327585250 0.098752380 C6 C 0.158229320 0.238039370 0.153360270 C7 C 0.159895340 0.131338530 0.124903980 C8 C 0.098051410 0.054700130 0.183599420 C9 C 0.035938090 0.080905650 0.268588610 C10 C 0.033776050 0.185148300 0.297130870 C11 C 0.093470380 0.261872700 0.239271420 C12 C 0.283484840 0.685786180 -0.091316090 C13 C 0.558588850 0.405348330 -0.254324520 C14 C 0.245138190 -0.047713470 0.022782710 H1 H 0.414599850 0.216909260 -0.074377620 H2 H 0.487753420 0.236938220 -0.182524840 H3 H 0.184014840 0.404897560 0.126692200 H4 H 0.096955580 -0.026934200 0.163517200 H5 H -0.011035920 0.019239880 0.312060590 H6 H -0.014589580 0.206288360 0.363130590 H7 H 0.091016220 0.343718100 0.259864370 H8 H 0.394324520 0.732948000 -0.078712010 H9 H 0.199757070 0.694152790 -0.034795720 H10 H 0.225339770 0.711181860 -0.155462360 H11 H 0.671709720 0.367321110 -0.229255620 H12 H 0.588770510 0.475704000 -0.292460520 H13 H 0.489430400 0.351819100 -0.299492160 H14 H 0.317257490 -0.075332160 0.081899420 H15 H 0.305879290 -0.072418560 -0.039504250 H16 H 0.121173180 -0.081315520 0.022857240 #END data_NPL2016_Tm_AXUCEC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.1612 _cell_length_b 14.3191 _cell_length_c 22.7297 _cell_angle_alpha 90.0 _cell_angle_beta 90.7256 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.816877580 0.673205460 0.150714480 C1 C 0.699592270 0.571262310 0.224878490 C2 C 0.581218360 0.465269270 0.302778760 C3 C 0.857131430 0.629547190 0.202398290 C4 C 0.740670080 0.525772630 0.278539960 C5 C 0.939438190 0.540344040 0.308013330 C6 C 1.054383630 0.644828830 0.230845800 C7 C 1.093992880 0.599414110 0.284107050 C8 C 0.446635090 0.414219530 0.323229880 H1 H 0.547978390 0.561374270 0.201198660 H2 H 0.970380440 0.505108350 0.349384980 H3 H 1.172242770 0.691137350 0.211367660 H4 H 1.247021560 0.610369640 0.307062320 H5 H 0.327848280 0.369145600 0.341281400 F2 F 0.242352600 0.812495150 0.488355180 C9 C 0.561202980 0.739385360 0.522698040 C10 C 0.892962150 0.661787960 0.557668490 C11 C 0.384849210 0.741119700 0.484470180 C12 C 0.709615440 0.665400430 0.518827820 C13 C 0.675992070 0.595262480 0.476519730 C14 C 0.348859500 0.672517120 0.442403000 C15 C 0.496926100 0.599277920 0.438828040 C16 C 1.047675360 0.658750710 0.590451420 H6 H 0.582924880 0.794388070 0.554843660 H7 H 0.790888310 0.538342460 0.473702160 H8 H 0.208231540 0.677136850 0.413537390 H9 H 0.471898110 0.544949130 0.406282320 H10 H 1.184238850 0.656059550 0.619393320 F3 F 1.001639820 0.294369190 0.243205400 C17 C 1.122531740 0.405069310 0.174640980 C18 C 1.244780420 0.520197370 0.102522160 C19 C 0.965964190 0.342660820 0.192947100 C20 C 1.086214260 0.455375200 0.122476200 C21 C 0.893041600 0.441333300 0.090249350 C22 C 0.774205650 0.327832720 0.161737030 C23 C 0.739302590 0.378044240 0.109982590 C24 C 1.378618000 0.574890070 0.085684390 H11 H 1.269777330 0.414428350 0.200372490 H12 H 0.865762110 0.480293550 0.050046300 H13 H 0.656870460 0.278178900 0.177976900 H14 H 0.590596200 0.367529170 0.084922410 H15 H 1.496755550 0.623179170 0.070827060 #END data_NPL2016_Tm_AXUCEC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.045 _cell_length_b 5.827 _cell_length_c 13.6176 _cell_angle_alpha 90.0 _cell_angle_beta 96.4039 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.133320620 0.984940300 0.965770890 C1 C -0.050360630 0.885073660 0.801462360 C2 C 0.056659460 1.146785300 0.670213520 C3 C -0.077102710 0.939562120 0.700537020 C4 C 0.108100320 1.038071920 0.868663110 C5 C 0.214233780 1.296447550 0.739829850 C6 C -0.239192990 0.785004270 0.629593560 C7 C -0.375933250 0.654572050 0.569721590 C8 C 0.241766450 1.243538410 0.840163530 H1 H -0.151026860 0.726699810 0.826962660 H2 H 0.035422330 1.188048750 0.592297630 H3 H 0.316924710 1.456070380 0.715974190 H4 H -0.496643280 0.539451670 0.516858080 H5 H 0.363326000 1.357362070 0.895725300 #END data_NPL2016_Tm_AYOVUG # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.2571 _cell_length_b 9.6656 _cell_length_c 13.6233 _cell_angle_alpha 90.0 _cell_angle_beta 93.3904 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.052686650 0.284233860 0.196499670 N1 N 0.019943650 0.267696700 0.005907760 C1 C -0.123726030 0.109533700 0.087015180 C2 C -0.184559570 0.064857510 -0.003185260 C3 C -0.023146650 0.215147360 0.086203180 C4 C -0.283419950 -0.037741590 -0.002289700 C5 C -0.318196080 -0.093482510 0.086232430 C6 C 0.115670810 0.366294570 0.024330220 C7 C 0.148020130 0.390476130 0.125073230 C8 C -0.160832930 0.050505920 0.175882670 C9 C -0.435953820 -0.176433620 -0.098518510 C10 C -0.256489590 -0.049280360 0.175457990 C11 C 0.179907500 0.440106850 -0.046731310 C12 C 0.242992170 0.486653730 0.155686070 C13 C 0.274500810 0.535881100 -0.016206720 C14 C -0.474251990 -0.197489150 -0.206628030 C15 C 0.305814050 0.559028790 0.084035670 O1 O -0.336565590 -0.073100750 -0.092368400 O2 O -0.154555830 0.113811180 -0.090828100 H1 H -0.083114160 0.181516930 -0.079150600 H2 H -0.393359030 -0.171775180 0.087053300 H3 H -0.113061150 0.084161520 0.244810000 H4 H -0.519719520 -0.141882670 -0.058374480 H5 H -0.398893540 -0.272708130 -0.064546160 H6 H -0.284699980 -0.094357670 0.243789670 H7 H 0.154874030 0.421263400 -0.123897890 H8 H 0.267404620 0.504677890 0.233037200 H9 H 0.325007360 0.593691270 -0.070523290 H10 H -0.503054050 -0.099067470 -0.240695160 H11 H -0.555730810 -0.270086170 -0.215678240 H12 H -0.392003110 -0.238391420 -0.244897120 H13 H 0.380057550 0.634356100 0.106133330 #END data_NPL2016_Tm_AYOVUG01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 4.9377 _cell_length_b 12.0513 _cell_length_c 23.6824 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304223050 0.214985440 0.209947100 C2 C 0.445468940 0.183161910 0.161700120 C3 C 0.638080480 0.255801090 0.140133560 C4 C 0.688813160 0.358193190 0.166199730 C5 C 0.548181990 0.389924400 0.214252380 C6 C 0.353538770 0.317906210 0.236547230 C7 C -0.153196130 0.255320890 0.342823250 C8 C -0.177580310 0.351991670 0.376172550 C9 C -0.364683870 0.352768370 0.421633410 C10 C -0.521684950 0.259799410 0.432519680 C11 C -0.495489050 0.163981750 0.399298410 C12 C -0.314594790 0.161801840 0.355128410 C13 C -0.582578410 0.463049530 0.492222760 C14 C -0.549670050 0.577974640 0.517235140 C15 C 0.031579420 0.255742990 0.295132670 N1 N 0.197763680 0.337196300 0.283955050 O1 O -0.032689420 0.444253220 0.367634680 O2 O -0.374236970 0.449277530 0.451097690 S1 S 0.051443520 0.142972960 0.246747050 H1 H 0.406698420 0.104157240 0.141489220 H2 H 0.750450930 0.232803070 0.102630110 H3 H 0.840118920 0.413219730 0.148508790 H4 H 0.585607120 0.468709020 0.234794320 H5 H -0.665229610 0.260481640 0.466978150 H6 H -0.618844540 0.092025200 0.408644850 H7 H -0.294395470 0.087719610 0.329574740 H8 H -0.563317930 0.399433530 0.525126260 H9 H -0.781208460 0.453094620 0.472078980 H10 H -0.351078640 0.586210210 0.537043560 H11 H -0.705446140 0.592943590 0.549120290 H12 H -0.567354350 0.641059270 0.484368320 H13 H 0.089722930 0.429453900 0.335481110 #END data_NPL2016_Tm_AZERIH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2951 _cell_length_b 8.0799 _cell_length_c 22.1731 _cell_angle_alpha 90.0 _cell_angle_beta 92.8118 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.476399440 0.143105320 0.085530230 O1 O 0.365678820 0.100199670 0.034879940 O2 O 0.422239500 0.180879030 0.145427750 N1 N 0.602645760 -0.020341700 0.093008310 C1 C 0.721312880 -0.030988570 0.142124320 C2 C 0.597108100 0.313442990 0.062354290 C3 C 0.632419540 0.326813670 0.001890990 C4 C 0.673843430 -0.099915800 0.196723580 C5 C 0.882177580 0.015961910 0.134148840 C6 C 0.504307840 -0.160268390 0.204045760 C7 C 0.776873020 0.465826230 -0.081712350 C8 C 0.768861320 0.542397960 0.088130820 C9 C 0.737430220 0.450153850 -0.016308650 C10 C 0.664088550 0.419611020 0.106198980 C11 C 0.937694600 0.081029800 0.074841660 C12 C 0.993899090 -0.000678670 0.182929500 C13 C 0.789113840 -0.111872220 0.244541620 C14 C 0.805381960 0.556710690 0.027678560 C15 C 0.947586180 -0.061944480 0.238001520 H1 H 0.575488470 0.243126340 -0.030876700 H2 H 0.499318290 -0.238416120 0.244044680 H3 H 0.460790110 -0.230413350 0.164429360 H4 H 0.421681230 -0.056455490 0.208564380 H5 H 0.842736510 0.579925580 -0.089817430 H6 H 0.667206930 0.465755670 -0.111103790 H7 H 0.851510180 0.362154730 -0.095545500 H8 H 0.822198420 0.627304590 0.121251300 H9 H 0.633431280 0.405641960 0.152766560 H10 H 0.884610180 0.013425850 0.036033770 H11 H 1.068509790 0.070045420 0.073396450 H12 H 0.906153950 0.211138510 0.068363370 H13 H 1.118372620 0.034670270 0.177320490 H14 H 0.753895630 -0.163530320 0.287057870 H15 H 0.887280540 0.653065770 0.014257930 H16 H 1.035657870 -0.073303880 0.275532310 H17 H 0.639610820 -0.056379200 0.052203490 #END data_NPL2016_Tm_AZERIH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.0109 _cell_length_b 8.362 _cell_length_c 12.6412 _cell_angle_alpha 79.3218 _cell_angle_beta 86.0285 _cell_angle_gamma 63.8522 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.425899110 0.882625970 0.372393360 O1 O 0.467878760 0.820729020 0.487225260 O2 O 0.460624100 0.759363580 0.297217430 N1 N 0.549433490 1.001321100 0.330264470 C1 C 0.554054480 1.073121800 0.218536250 C2 C 0.102620000 1.142290060 0.439473700 C3 C 0.186360410 1.043659130 0.357535960 C4 C -0.080538230 1.275634610 0.426708380 C5 C -0.175112220 1.305397430 0.330651980 C6 C 0.091994590 1.071045970 0.262650910 C7 C 0.433305170 1.253691970 0.176887370 C8 C -0.090689310 1.204079120 0.249835790 C9 C 0.441221560 1.316647170 0.067307890 C10 C 0.683320150 0.958598990 0.153025400 C11 C 0.564018230 1.203600600 0.000690490 C12 C 0.299176800 1.381193670 0.246723910 C13 C -0.172779320 1.386378130 0.513634110 C14 C 0.684431410 1.026750300 0.043567980 C15 C 0.819143680 0.768320520 0.198164580 H1 H 0.179791110 1.112632020 0.513300360 H2 H -0.317753300 1.408291500 0.319659020 H3 H 0.160704280 0.989644750 0.201522680 H4 H -0.167684510 1.228192880 0.176796940 H5 H 0.349847060 1.455851820 0.034357060 H6 H 0.567723790 1.254296920 -0.084390360 H7 H 0.261881550 1.521034210 0.208858550 H8 H 0.357572780 1.361424850 0.326325190 H9 H 0.171323200 1.364242950 0.259137630 H10 H -0.147766350 1.507020570 0.502366640 H11 H -0.118793100 1.308923930 0.593259410 H12 H -0.323074750 1.431617350 0.512803820 H13 H 0.783087870 0.939808460 -0.007972690 H14 H 0.754337480 0.676288630 0.204784620 H15 H 0.865216590 0.760114270 0.279031810 H16 H 0.939926430 0.722224440 0.146321800 H17 H 0.542534420 1.080716520 0.383440780 #END data_NPL2016_Tm_AZERON # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.7224 _cell_length_b 12.4296 _cell_length_c 12.1818 _cell_angle_alpha 90.0 _cell_angle_beta 97.8148 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.197577970 0.405134830 0.987952950 Cl1 Cl -0.081515170 0.173280300 0.990218770 Cl2 Cl 0.174670210 0.389378740 0.684669540 N1 N 0.054536290 0.368075310 0.898768850 O1 O 0.172578690 0.516648640 1.015310780 O2 O 0.316956410 0.370091780 0.937447260 C1 C 0.189062860 0.325760100 1.109312390 C2 C 0.056711510 0.272173590 0.837013790 C3 C 0.108284480 0.361526870 1.187699150 C4 C 0.002682860 0.174898830 0.871522210 C5 C 0.239897650 0.161968050 1.208636330 C6 C 0.115439000 0.270671150 0.737827090 C7 C 0.092026220 0.296570250 1.278594040 C8 C 0.008746270 0.080018900 0.812327560 C9 C 0.256117810 0.226568510 1.118222670 C10 C 0.124356260 0.175768140 0.678738260 C11 C 0.071692410 0.080818740 0.716459880 C12 C 0.158120050 0.196443160 1.287286700 C13 C 0.006844410 0.335102480 1.365427350 H1 H 0.060002680 0.440165690 1.178410320 H2 H 0.290911540 0.084372080 1.217849880 H3 H -0.034876300 0.007091160 0.841524350 H4 H 0.319153190 0.201993720 1.056014770 H5 H 0.171172650 0.177403400 0.603165890 H6 H 0.078294300 0.007063760 0.670137520 H7 H 0.145947880 0.144961490 1.357187210 H8 H 0.057956350 0.402500830 1.412251370 H9 H -0.008234330 0.271240020 1.424062100 H10 H -0.095342230 0.363149880 1.327805970 H11 H -0.034847440 0.383143570 0.929975490 #END data_NPL2016_Tm_AZERON01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.0894 _cell_length_b 17.7053 _cell_length_c 8.169 _cell_angle_alpha 90.0 _cell_angle_beta 101.0231 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.267760950 0.069032420 0.530613450 Cl1 Cl 0.737444770 0.231285230 0.773776130 Cl2 Cl -0.044625570 0.203791790 0.218136270 O1 O 0.345795920 0.008614870 0.429307400 O2 O -0.009047120 0.090132670 0.527548780 N1 N 0.420623830 0.148349430 0.474915000 C1 C 0.425885690 0.051530030 0.742454580 C2 C 0.325637700 0.220724240 0.505443800 C3 C 0.633256310 -0.000606300 0.775955510 C4 C 0.446109080 0.264619830 0.642682880 C5 C 0.760958970 -0.013577420 0.940746420 C6 C 0.000150250 0.321778070 0.430958850 C7 C 0.102882030 0.251774700 0.398335180 C8 C 0.334858840 0.090592610 0.868658830 C9 C 0.348758840 0.335164660 0.674969890 C10 C 0.673541570 0.026646070 1.067524180 C11 C 0.462090840 0.077766040 1.032375460 C12 C 0.982123030 -0.071183890 0.980011320 C13 C 0.122486250 0.363014990 0.569380140 H1 H 0.692418390 -0.031028890 0.673821940 H2 H -0.172963380 0.343662020 0.346598300 H3 H 0.168409090 0.129362900 0.838443300 H4 H 0.448842020 0.367257580 0.781421720 H5 H 0.771383080 0.017324940 1.195967810 H6 H 0.396381650 0.107643510 1.133078420 H7 H 1.110558240 -0.060002370 1.100655790 H8 H 1.106704520 -0.071531340 0.885015790 H9 H 0.899412430 -0.128047480 0.984697280 H10 H 0.042863550 0.417658150 0.594191660 H11 H 0.621998640 0.142338810 0.494403790 #END data_NPL2016_Tm_AZIBYR02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.4243 _cell_length_b 8.315 _cell_length_c 10.7987 _cell_angle_alpha 90.0 _cell_angle_beta 95.7574 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.851566310 0.173625380 0.918054840 C2 C 0.669896650 0.078014380 0.838735120 C3 C 0.717380640 0.287385630 1.001381920 C4 C 1.020676060 0.266522430 0.837014730 C5 C 1.148395370 -0.173439170 1.082085000 C6 C 1.330642250 -0.078297930 1.161363470 C7 C 1.281257980 -0.288043160 0.998847560 C8 C 0.977478300 -0.265444140 1.162752650 N1 N 1.018797630 0.072841640 1.004092680 N2 N 0.527745360 0.003230530 0.776673090 N3 N 0.981701000 -0.072529900 0.995801120 N4 N 1.473285270 -0.003862230 1.223412370 H1 H 0.611519230 0.376949510 0.944588340 H2 H 0.855207250 0.348225660 1.065487000 H3 H 0.912164180 0.352814990 0.778184860 H4 H 1.112653620 0.184004450 0.777987380 H5 H 1.160992270 0.330559330 0.897526170 H6 H 0.591999990 0.220159840 1.055018100 H7 H 1.389033290 -0.376544290 1.055835800 H8 H 1.142689750 -0.349948000 0.935858770 H9 H 1.084228840 -0.352934610 1.221228970 H10 H 0.886971280 -0.182547120 1.222087510 H11 H 0.836069010 -0.328054240 1.101911370 H12 H 1.404972200 -0.221223070 0.943990460 #END data_NPL2016_Tm_AZIBYR03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.6017 _cell_length_b 5.512 _cell_length_c 6.2282 _cell_angle_alpha 72.3538 _cell_angle_beta 78.3508 _cell_angle_gamma 79.6468 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.036966960 0.029779100 0.900525130 N2 N 0.295106850 -0.505583310 1.202638080 N3 N -0.037159140 -0.031154880 1.099950790 N4 N -0.292048160 0.507227400 0.797866150 C1 C 0.212580450 -0.128261860 0.849044930 C2 C 0.258859110 -0.339898910 1.047392050 C3 C 0.355667480 0.058748220 0.771328110 C4 C 0.190767220 -0.233452550 0.655049370 C5 C -0.212618680 0.126886630 1.151495160 C6 C -0.257190680 0.340363620 0.952991960 C7 C -0.357655620 -0.056837430 1.225310770 C8 C -0.193230670 0.232261100 1.346327600 H1 H -0.491429590 0.048368720 1.258918720 H2 H -0.328372680 -0.207779630 1.378376380 H3 H -0.357720350 -0.144363190 1.089930230 H4 H -0.162484760 0.072010940 1.492685510 H5 H -0.084500470 0.353068000 1.292992750 H6 H -0.319358830 0.346229230 1.395794890 H7 H 0.490205210 -0.044424830 0.737571930 H8 H 0.324436110 0.207084220 0.617673700 H9 H 0.355381880 0.149342400 0.904778410 H10 H 0.154755510 -0.072873210 0.511586990 H11 H 0.084467920 -0.358466600 0.711605270 H12 H 0.317412370 -0.342876110 0.600206430 #END data_NPL2016_Tm_AZSTBA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 10.121 _cell_length_b 7.4816 _cell_length_c 13.5016 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458960370 0.429746440 0.995128790 C2 C 0.488239430 0.271317030 0.935663430 C3 C 0.635489900 0.113197950 0.840268880 C4 C 0.544172190 -0.022219110 0.820997960 C5 C 0.418730470 -0.006660400 0.862082090 C6 C 0.390254220 0.141714460 0.920091570 C7 C 0.540992700 0.569461410 1.004629980 C8 C 0.511768280 0.727850490 1.064143960 C9 C 0.364726890 0.885676710 1.159868690 C10 C 0.455940430 1.021342820 1.178874630 C11 C 0.581212950 1.006080570 1.137467800 C12 C 0.609633990 0.857731570 1.079421700 N1 N 0.609656990 0.255943540 0.895537160 N2 N 0.390512200 0.742958780 1.104573810 H1 H 0.363542470 0.435298560 1.031586640 H2 H 0.734535780 0.105758500 0.809441190 H3 H 0.571230330 -0.135433290 0.775330540 H4 H 0.344316780 -0.108208030 0.849137550 H5 H 0.293655400 0.158726100 0.953359170 H6 H 0.636405860 0.563959120 0.968164910 H7 H 0.265812050 0.892882600 1.190950690 H8 H 0.428934090 1.134517750 1.224588640 H9 H 0.655538330 1.107839200 1.150189500 H10 H 0.706103530 0.840951570 1.045906760 #END data_NPL2016_Tm_AZSTBA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 7.5236 _cell_length_b 12.8526 _cell_length_c 5.6298 _cell_angle_alpha 90.0 _cell_angle_beta 108.7419 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.795320670 0.065737200 0.075719250 C2 C 0.698083800 0.051119370 0.248058070 C3 C 0.558828680 0.121253870 0.252734360 C4 C 0.519855710 0.204249840 0.085472060 C5 C 0.623609600 0.212819160 -0.079359020 C6 C 0.944022880 -0.006654660 0.070953560 C7 C 1.203890050 -0.065904690 -0.076189050 C8 C 1.300541310 -0.051389020 -0.249242920 C9 C 1.440266950 -0.121265520 -0.253544070 C10 C 1.480196950 -0.203925020 -0.085300480 C11 C 1.376885800 -0.212442740 0.080079470 C12 C 1.054776000 0.006261640 -0.071829450 N1 N 0.757315320 0.146393080 -0.085878720 N2 N 1.242769550 -0.146246620 0.086304300 H1 H 0.732612050 -0.014531740 0.375407370 H2 H 0.482209110 0.111324450 0.384622630 H3 H 0.412520480 0.260955270 0.081645480 H4 H 0.597183540 0.276642860 -0.212853600 H5 H 0.967635360 -0.073527780 0.194770740 H6 H 1.265249560 0.013995110 -0.377346580 H7 H 1.516501550 -0.111407620 -0.385905450 H8 H 1.587935950 -0.260418030 -0.081147460 H9 H 1.404043300 -0.276019400 0.214302490 H10 H 1.031108470 0.073136250 -0.195646580 #END data_NPL2016_Tm_BAGFIY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1104 _cell_length_b 7.8169 _cell_length_c 7.8161 _cell_angle_alpha 90.0 _cell_angle_beta 101.5729 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.820546220 0.817070170 0.533128760 N2 N 0.999145850 1.028470550 0.738727330 C1 C 0.771201640 0.924198390 0.651011550 C2 C 0.637078060 0.922235620 0.669677880 C3 C 0.593404560 1.027006760 0.791707950 C4 C 0.684495100 1.135603460 0.896012370 C5 C 0.819545990 1.136258640 0.880708060 C6 C 0.864547130 1.030671180 0.760590690 H1 H 0.565976970 0.838891060 0.586194950 H2 H 0.488505510 1.024082400 0.803629120 H3 H 0.651594810 1.218517390 0.990423800 H4 H 0.891604240 1.218462710 0.964168990 H5 H 0.745386500 0.763040300 0.444652000 H6 H 0.885457460 0.877951900 0.470087320 H7 H 1.033525970 0.908892210 0.722679140 H8 H 1.063872990 1.091544850 0.832984090 #END data_NPL2016_Tm_BAGFIY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 8.0425 _cell_length_b 8.0459 _cell_length_c 20.1586 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.533376390 0.267772650 0.497908790 N2 N 0.311597340 0.411825010 0.413728420 C1 C 0.527278100 0.208737970 0.432124670 C2 C 0.414375930 0.285875360 0.388242480 C3 C 0.405670530 0.231610600 0.322698870 C4 C 0.508343440 0.104205240 0.299890460 C5 C 0.622236010 0.030889240 0.342713060 C6 C 0.630550110 0.082913730 0.408617280 H1 H 0.601564470 0.194023780 0.528080810 H2 H 0.418077680 0.283613180 0.517389720 H3 H 0.371674420 0.489791310 0.445118690 H4 H 0.250776000 0.476162080 0.378172400 H5 H 0.318380040 0.290999630 0.289146490 H6 H 0.499771420 0.064050600 0.248705720 H7 H 0.703540760 -0.067328230 0.325418560 H8 H 0.717456540 0.024375610 0.442568060 #END data_NPL2016_Tm_BAHNUU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.4532 _cell_length_b 10.2411 _cell_length_c 12.0477 _cell_angle_alpha 90.0 _cell_angle_beta 93.3978 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.376393340 0.014141900 0.667683600 S2 S 0.320153390 -0.235373730 0.540056140 S3 S 0.103778930 -0.287444390 0.543806790 S4 S 0.029521260 -0.281003560 0.375311590 S5 S 0.013533910 -0.079634640 0.340426500 S6 S 0.224080990 -0.019442620 0.321797040 C1 C 0.316497700 -0.063593540 0.543793320 C2 C 0.281216730 0.023670970 0.459935480 C3 C 0.305489920 0.157503080 0.492912500 C4 C 0.282221560 0.272031280 0.430353400 C5 C 0.314126150 0.391676410 0.478770670 C6 C 0.368817430 0.399997370 0.589616170 C7 C 0.391890240 0.288626480 0.653425420 C8 C 0.359826960 0.167743470 0.604577640 H1 H 0.239670970 0.265025740 0.345136280 H2 H 0.296514500 0.480334530 0.430901090 H3 H 0.392906800 0.494817020 0.625855830 H4 H 0.433489490 0.295051700 0.738957830 #END data_NPL2016_Tm_BAHNUU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.5491 _cell_length_b 13.5303 _cell_length_c 18.4347 _cell_angle_alpha 90.0 _cell_angle_beta 93.7407 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.772307160 0.308818290 0.191840510 S2 S 0.413428160 0.267326550 0.320636790 S3 S 0.708322040 0.264646090 0.414226740 S4 S 0.669445250 0.120558850 0.455906500 S5 S 0.903016820 0.031211200 0.385228440 S6 S 0.622517520 0.023187330 0.289608420 C1 C 0.638602200 0.223553550 0.253366600 C2 C 0.727919700 0.128518920 0.240287140 C3 C 0.906360920 0.121496200 0.178676570 C4 C 1.037094640 0.037634330 0.149533740 C5 C 1.199319380 0.047726130 0.089088340 C6 C 1.234947600 0.140618340 0.056668780 C7 C 1.109283940 0.224618510 0.084497650 C8 C 0.945943700 0.214518790 0.145608450 H1 H 1.008902230 -0.033686860 0.174778100 H2 H 1.300805670 -0.016688140 0.066371640 H3 H 1.363130360 0.146762770 0.009366340 H4 H 1.137561850 0.296243380 0.059673200 #END data_NPL2016_Tm_BAPLOT02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.462 _cell_length_b 12.8855 _cell_length_c 16.8841 _cell_angle_alpha 90.0 _cell_angle_beta 106.661 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298532750 0.019417750 0.085099940 C2 C 0.487902340 0.171478600 0.086969620 C3 C 0.333071560 0.098549460 -0.042476730 C4 C 0.263833830 0.025845050 -0.002811580 C5 C 0.172645120 0.009125170 -0.137738750 C6 C 0.458501500 0.095949130 0.215559710 C7 C 0.518024630 0.247975280 -0.040661970 N1 N 0.413661960 0.095871210 0.124967010 N2 N 0.443920520 0.170480940 0.001002040 N3 N 0.276851720 0.088323500 -0.126206250 N4 N 0.159410160 -0.031347640 -0.065623350 O1 O 0.240146650 -0.042356480 0.123726040 O2 O 0.585608760 0.234871560 0.126410850 H1 H 0.104503170 -0.021162970 -0.197291280 H2 H 0.552601260 0.154698610 0.237812020 H3 H 0.504315450 0.019482840 0.238778990 H4 H 0.350107050 0.113131640 0.235944630 H5 H 0.484529880 0.325857770 -0.025970390 H6 H 0.471704630 0.233881750 -0.106767090 H7 H 0.652010240 0.241038760 -0.020098870 H8 H 0.089756430 -0.092378910 -0.059030330 C8 C 0.066581940 0.286472940 0.021851170 C9 C 0.227433910 0.451318700 0.020922860 C10 C 0.074063440 0.375550910 -0.107246400 C11 C 0.023351760 0.295598310 -0.066216190 C12 C -0.079570090 0.280578910 -0.200784890 C13 C 0.228000520 0.371048310 0.150913830 C14 C 0.231067770 0.537649830 -0.107880180 N5 N 0.170962740 0.369017100 0.060351250 N6 N 0.174938030 0.452931070 -0.065060820 N7 N 0.010658810 0.366328910 -0.190758720 N8 N -0.077369850 0.235031460 -0.127935090 O3 O 0.022090220 0.217976480 0.060535710 O4 O 0.317770950 0.518214320 0.060284020 H9 H -0.148206250 0.248978420 -0.259775340 H10 H 0.362317730 0.367899560 0.172056310 H11 H 0.175024400 0.303975900 0.172780260 H12 H 0.187998990 0.442588540 0.173767700 H13 H 0.204270680 0.611821110 -0.083564610 H14 H 0.166171650 0.531033250 -0.173317090 H15 H 0.363912560 0.532287890 -0.098411110 H16 H -0.133192930 0.168153710 -0.120457300 #END data_NPL2016_Tm_BAPLOT04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.864 _cell_length_b 16.0486 _cell_length_c 4.1815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.966741960 0.405281300 0.659211540 C2 C 1.003505720 0.275218700 0.776752450 C3 C 1.009734990 0.186529130 0.804624920 C4 C 1.172666920 0.215887560 1.123837900 C5 C 1.075610370 0.329216110 0.903929460 C6 C 1.115082780 0.073678130 1.040194500 C7 C 1.234636830 0.359998350 1.208196810 N1 N 1.052979520 0.410015440 0.832063380 N2 N 0.933796850 0.325618910 0.615923110 N3 N 1.097592330 0.162911870 0.987578780 N4 N 1.158839450 0.301223800 1.078180740 O1 O 0.949096160 0.136250890 0.690389120 O2 O 1.245617680 0.187749940 1.273796710 H1 H 0.925821750 0.458075050 0.561015770 H2 H 1.188707430 0.054809980 0.933237470 H3 H 1.050856570 0.040652050 0.929189290 H4 H 1.118305250 0.060691590 1.295781780 H5 H 1.285551170 0.325522220 1.367519550 H6 H 1.194045090 0.409229270 1.337127970 H7 H 1.280006450 0.388002790 1.015401040 H8 H 0.868625990 0.307559090 0.501478580 #END data_NPL2016_Tm_BAPLOT06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.534 _cell_length_b 4.0564 _cell_length_c 8.7206 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.356222200 0.845824700 0.412089470 O2 O 0.461964190 1.355245360 0.046120340 N1 N 0.409316900 1.099200220 0.226374650 N2 N 0.374480390 1.226374420 -0.022102270 N3 N 0.265744750 0.849345190 0.170233260 N4 N 0.279744320 1.064162900 -0.062634700 C1 C 0.325939160 1.090389820 0.023225780 C2 C 0.360592990 0.955981620 0.282524910 C3 C 0.318979590 0.960593890 0.167694080 C4 C 0.418155570 1.235825790 0.080118690 C5 C 0.380560340 1.362039120 -0.176409520 C6 C 0.456118440 1.114542340 0.330676850 C7 C 0.244338670 0.918246280 0.030124360 H1 H 0.246050200 0.746731790 0.259728080 H2 H 0.375128180 1.167716490 -0.261578750 H3 H 0.421286530 1.465266690 -0.184580680 H4 H 0.349955980 1.552566090 -0.195766390 H5 H 0.465157560 1.370153570 0.360142560 H6 H 0.491783270 1.008200310 0.275222570 H7 H 0.445279610 0.977075290 0.433082050 H8 H 0.202868470 0.857980870 0.000089630 #END data_NPL2016_Tm_BAQBEA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.0819 _cell_length_b 7.3739 _cell_length_c 14.6209 _cell_angle_alpha 90.0 _cell_angle_beta 112.3983 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.054511730 0.779535810 0.181129520 S2 S -0.012850100 0.732096700 0.050641090 S3 S -0.081168910 0.687355810 -0.103535370 N1 N 0.061225110 0.797751970 0.006256960 N2 N -0.003889030 0.752699410 -0.128876140 N3 N -0.064829860 0.718915920 -0.270743480 C1 C 0.159399580 0.787323150 0.238560700 C2 C 0.205498660 0.819986120 0.273906340 C3 C 0.224412050 0.905542790 0.213885220 C4 C 0.197066630 0.957176610 0.117958880 C5 C 0.151024710 0.923639660 0.082037140 C6 C 0.131696940 0.840086570 0.142562320 C7 C 0.082784120 0.804530440 0.102341650 C8 C 0.016618360 0.765652990 -0.032340030 C9 C -0.048349230 0.721521950 -0.170476880 C10 C -0.147206060 0.747908120 -0.335384870 C11 C -0.189305090 0.691431980 -0.401267590 C12 C -0.192962530 0.551950240 -0.468176370 C13 C -0.154179730 0.468304420 -0.468918450 C14 C -0.111969480 0.522412770 -0.402376990 C15 C -0.108468280 0.661757150 -0.335286040 H1 H -0.041409810 0.726893130 -0.301255740 H2 H 0.144778050 0.719333190 0.284912560 H3 H 0.226708570 0.777918460 0.348111570 H4 H 0.260370490 0.931207280 0.241637260 H5 H 0.211716120 1.023217420 0.071047990 H6 H 0.129345140 0.960791190 0.007453390 H7 H -0.144173080 0.858249580 -0.284553520 H8 H -0.219334960 0.758042270 -0.400853760 H9 H -0.225842890 0.509068270 -0.519603820 H10 H -0.156706480 0.359829700 -0.520750510 H11 H -0.081667660 0.455952970 -0.401445660 #END data_NPL2016_Tm_BAQBEA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.4855 _cell_length_b 12.3951 _cell_length_c 16.2644 _cell_angle_alpha 76.0897 _cell_angle_beta 79.4697 _cell_angle_gamma 98.8966 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.403735570 0.578053610 0.651745770 S2 S 0.320642280 0.584516390 0.524668720 S3 S 0.226462040 0.566654260 0.390135640 N1 N 0.272575630 0.375370520 0.640290940 N2 N 0.198052440 0.371400350 0.512596400 N3 N 0.147646870 0.348264930 0.386042600 C1 C 0.467937690 0.413834760 0.816421820 C2 C 0.478978000 0.352691200 0.898055730 C3 C 0.375225880 0.247117690 0.939140390 C4 C 0.261156850 0.202397140 0.897904530 C5 C 0.250544960 0.262771630 0.816009270 C6 C 0.352770190 0.369807060 0.774954890 C7 C 0.339185920 0.432013330 0.687916800 C8 C 0.256942490 0.430653450 0.561142470 C9 C 0.186918030 0.422522800 0.431750650 C10 C 0.044214150 0.451568930 0.264891330 C11 C 0.027463730 0.467854710 0.179540030 C12 C 0.093353440 0.403239640 0.128234710 C13 C 0.176787650 0.321453830 0.162900610 C14 C 0.195840490 0.305465260 0.247804840 C15 C 0.130360240 0.370864710 0.298956640 H1 H 0.141642340 0.265844690 0.416396290 H2 H 0.549463710 0.495484980 0.784261000 H3 H 0.568967070 0.387161930 0.929487010 H4 H 0.383702400 0.199653670 1.002927310 H5 H 0.180677620 0.120183260 0.929610130 H6 H 0.164055790 0.228942830 0.782597300 H7 H -0.009874640 0.500359740 0.304947080 H8 H -0.039049130 0.530875600 0.153393090 H9 H 0.079329110 0.416232810 0.061901910 H10 H 0.228298090 0.270480980 0.123705720 H11 H 0.262878050 0.243113940 0.274628090 S4 S 0.510322920 0.919075680 0.330413130 S5 S 0.332928830 0.898614570 0.459348980 S6 S 0.146641550 0.902201020 0.597707280 N4 N 0.418155510 1.109782540 0.343893640 N5 N 0.252796260 1.101026990 0.474283690 N6 N 0.117338860 1.116370390 0.601759270 C16 C 0.674064430 1.080308650 0.145481660 C17 C 0.759892860 1.147205730 0.063325300 C18 C 0.770296280 1.264339410 0.040961230 C19 C 0.694128940 1.314306510 0.101152680 C20 C 0.607963300 1.247748940 0.183303300 C21 C 0.597462890 1.129863180 0.206390930 C22 C 0.504502570 1.061270460 0.293976490 C23 C 0.333036800 1.049298280 0.424254030 C24 C 0.171928290 1.045429330 0.556460940 C25 C -0.090540440 1.173454060 0.692759280 C26 C -0.198887040 1.159296790 0.771466490 C27 C -0.211624290 1.065583990 0.841616670 C28 C -0.113597420 0.987143920 0.832150590 C29 C -0.003614750 1.000828720 0.753770330 C30 C 0.007407370 1.094093920 0.683145090 H12 H 0.139151890 1.197842720 0.564899120 H13 H 0.665438360 0.989233820 0.162396250 H14 H 0.818311610 1.107974240 0.016625330 H15 H 0.837318000 1.316426460 -0.023189870 H16 H 0.701933160 1.405333140 0.083934700 H17 H 0.547602300 1.284848820 0.230792370 H18 H -0.082122500 1.245750180 0.637888300 H19 H -0.274095080 1.221297040 0.777756760 H20 H -0.296649690 1.054125730 0.902958960 H21 H -0.121361600 0.914427510 0.886441110 H22 H 0.073502890 0.940340560 0.747792100 #END data_NPL2016_Tm_BAQHOS # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.7764 _cell_length_b 12.5633 _cell_length_c 13.4097 _cell_angle_alpha 90.0 _cell_angle_beta 112.0979 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391786190 0.221450740 0.207015420 C2 C 0.494370090 0.231352190 0.174999030 C3 C 0.501196780 0.334145990 0.114419090 C4 C 0.417113120 0.416466760 0.101853130 C5 C 0.330795440 0.399509080 0.134248630 C6 C 0.494234690 0.134790620 0.103136950 C7 C 0.389618810 0.128152630 -0.000992740 C8 C 0.601527620 0.226834110 0.280262350 C9 C 0.616541670 0.322960550 0.354409180 N1 N 0.317905570 0.307195510 0.183965040 O1 O 0.373711140 0.142978780 0.250679040 O2 O 0.576989990 0.344049190 0.080735500 H1 H 0.423870900 0.490062780 0.062948740 H2 H 0.265785180 0.458665090 0.123583880 H3 H 0.570052430 0.142164510 0.084540220 H4 H 0.501726490 0.062689350 0.150807970 H5 H 0.312927150 0.115013630 0.015282120 H6 H 0.397267290 0.061701390 -0.050350800 H7 H 0.378519740 0.200603970 -0.049046970 H8 H 0.596241660 0.153642410 0.322058120 H9 H 0.673955140 0.220288690 0.256156690 H10 H 0.633154320 0.395543160 0.317985970 H11 H 0.688175880 0.310425380 0.430077410 H12 H 0.541996640 0.336396200 0.374224850 H13 H 0.249274630 0.298225160 0.203325760 C10 C 0.103899050 0.167042160 0.276961120 C11 C -0.007845960 0.141196900 0.288865120 C12 C -0.010930360 0.036227500 0.347817580 C13 C 0.087233820 -0.033223920 0.378272980 C14 C 0.179646820 -0.004299870 0.359629230 C15 C -0.036864340 0.233586220 0.350525760 C16 C 0.052361780 0.253144380 0.462909580 C17 C -0.099824890 0.134495790 0.173295150 C18 C -0.091460390 0.036086440 0.109492320 N2 N 0.188545810 0.090706120 0.312042890 O3 O 0.119521370 0.249215930 0.237218560 O4 O -0.095358810 0.013810120 0.365212520 H14 H 0.083998600 -0.108356140 0.416290830 H15 H 0.252965750 -0.055481480 0.379875240 H16 H -0.048333820 0.305409450 0.301648270 H17 H -0.117651510 0.213499590 0.355909710 H18 H 0.063230990 0.183439750 0.514677400 H19 H 0.027273220 0.319503310 0.501670320 H20 H 0.134271810 0.273322960 0.459689040 H21 H -0.181554000 0.135067000 0.181790740 H22 H -0.093321900 0.207197820 0.131369830 H23 H -0.006895590 0.027081830 0.107944150 H24 H -0.151266240 0.041646600 0.026271650 H25 H -0.110711760 -0.036459230 0.144127260 H26 H 0.259757050 0.106912270 0.298954140 #END data_NPL2016_Tm_BAQHOS02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 +y,-x,-z 4 -y,+x,-z _cell_length_a 12.0131 _cell_length_b 12.0131 _cell_length_c 6.8791 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416378940 0.232730590 0.859824200 C2 C 0.461142980 0.342723760 0.779636520 C3 C 0.305496050 0.194652100 0.562354370 C4 C 0.298779910 0.201322460 0.784191340 C5 C 0.214287550 0.285620390 0.867811600 C6 C 0.148254500 0.350686800 0.731812700 C7 C 0.161328250 0.337977930 0.538778210 C8 C 0.267438310 0.083656100 0.859615690 C9 C 0.157362890 0.038851690 0.779842720 N1 N 0.235614970 0.264180120 0.457066850 O1 O 0.368476810 0.132158110 0.478356920 O2 O 0.205333650 0.295159150 1.043557760 H1 H 0.410690630 0.236215200 1.018090240 H2 H 0.472605660 0.164917690 0.820707700 H3 H 0.468587300 0.340439600 0.621311060 H4 H 0.543758410 0.360003470 0.838632100 H5 H 0.407217240 0.412618160 0.818423280 H6 H 0.088951400 0.409653450 0.789780870 H7 H 0.113545930 0.385962620 0.434811950 H8 H 0.264200730 0.089143500 1.017928720 H9 H 0.335225520 0.027495070 0.820049070 H10 H 0.158935920 0.032663170 0.621315560 H11 H 0.140799330 -0.044291770 0.837169840 H12 H 0.087349320 0.092108080 0.820736310 H13 H 0.241739640 0.259004580 0.310899960 #END data_NPL2016_Tm_BARBAC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.8862 _cell_length_b 15.0265 _cell_length_c 6.372 _cell_angle_alpha 90.0 _cell_angle_beta 116.5075 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.016175380 0.571739710 0.285640570 C2 C -0.149872610 0.660252480 0.495891470 C3 C -0.370446600 0.647221360 0.289166700 C4 C -0.377508680 0.609126790 0.065722460 N1 N -0.184542260 0.571832080 0.088737510 N2 N 0.021856480 0.619648870 0.475129070 O1 O 0.173512990 0.535141510 0.289507890 O2 O -0.123049910 0.701339120 0.669389990 O3 O -0.539319170 0.608642850 -0.118870780 H1 H -0.463063780 0.602284490 0.345943240 H2 H -0.457089020 0.710472230 0.248826260 H3 H -0.186969450 0.541916880 -0.054719850 H4 H 0.168840250 0.623506900 0.616307950 #END data_NPL2016_Tm_BARBAC02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7058 _cell_length_b 12.8997 _cell_length_c 10.1119 _cell_angle_alpha 90.0 _cell_angle_beta 93.4289 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.630993680 0.048554410 0.107487340 O2 O 0.599037560 -0.300102730 0.167673820 O3 O 0.313262570 -0.070954200 0.413893040 N1 N 0.484135740 -0.010731810 0.271082190 N2 N 0.620100960 -0.125960840 0.142665510 C1 C 0.583686600 -0.023309650 0.169505330 C2 C 0.573345530 -0.214255300 0.208028400 C3 C 0.495969060 -0.192994080 0.335419870 C4 C 0.418035620 -0.088349610 0.344417280 H1 H 0.443851800 0.062184710 0.281927830 H2 H 0.682035220 -0.137070410 0.062300120 H3 H 0.585454230 -0.196542550 0.416344150 H4 H 0.413510780 -0.254247350 0.352331550 O4 O 0.148203790 0.801563520 0.121329820 O5 O 0.087730370 0.452117830 0.149211400 O6 O -0.170807680 0.679830210 0.425924980 N3 N -0.005741720 0.739439360 0.278131630 N4 N 0.115866650 0.626531560 0.136535950 C5 C 0.092294780 0.728538070 0.175233900 C6 C 0.064854160 0.536560450 0.195313910 C7 C -0.015582630 0.553101780 0.322357440 C8 C -0.074952890 0.661233930 0.347964240 H5 H -0.034371220 0.813311360 0.299679000 H6 H 0.179193800 0.617352600 0.056625120 H7 H 0.067270930 0.533874590 0.404598270 H8 H -0.109839820 0.497929580 0.326576620 #END data_NPL2016_Tm_BAWNIW # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 25.4141 _cell_length_b 6.0217 _cell_length_c 6.6627 _cell_angle_alpha 90.0 _cell_angle_beta 89.1144 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.171291560 0.490535050 0.254505130 Cl2 Cl 0.181752970 -0.049122840 -0.392040890 Cl3 Cl 0.085215940 -0.324190930 -0.224176510 Cl4 Cl 0.032591930 -0.183522870 0.187978340 N1 N 0.060997620 0.257662560 0.536151960 N2 N 0.250457710 0.428488510 -0.200612480 C1 C 0.104627000 0.145521050 0.199328200 C2 C 0.147579340 0.266018390 0.122552210 C3 C 0.171442840 0.205799530 -0.060420300 C4 C 0.151856520 0.022594050 -0.166925730 C5 C 0.108970350 -0.099369500 -0.092097460 C6 C 0.085537610 -0.037212430 0.090906710 C7 C 0.080517400 0.207477420 0.385420610 C8 C 0.215102530 0.328829710 -0.137869630 #END data_NPL2016_Tm_BAWNIW02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.5411 _cell_length_b 6.1424 _cell_length_c 18.3269 _cell_angle_alpha 90.0 _cell_angle_beta 104.7574 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.538705050 0.864826980 0.324532150 C2 C 0.573535420 0.986651120 0.272735070 C3 C 0.548020920 0.933502070 0.195865280 C4 C 0.486888470 0.756076180 0.170981840 C5 C 0.451528440 0.632869580 0.222071930 C6 C 0.477650030 0.687937070 0.298696610 C7 C 0.564878510 0.919589720 0.402616590 C8 C 0.583612620 1.057848690 0.143417890 Cl1 Cl 0.648507030 1.204033590 0.303892540 Cl2 Cl 0.456242390 0.693039080 0.076088020 Cl3 Cl 0.376458720 0.415185820 0.190904360 Cl4 Cl 0.435494170 0.539868520 0.363375440 N1 N 0.586090380 0.963951850 0.465857980 N2 N 0.612425000 1.158565010 0.100934190 C9 C 0.796389420 0.760338140 0.512196080 C10 C 0.760811230 0.643653510 0.564740060 C11 C 0.786075230 0.701835610 0.641171490 C12 C 0.847718870 0.879109530 0.664855240 C13 C 0.883829430 0.997214070 0.613006100 C14 C 0.857949360 0.937157190 0.536832080 C15 C 0.770467550 0.700475730 0.434561340 C16 C 0.749715320 0.582705730 0.694381220 Cl5 Cl 0.685219350 0.426400120 0.535055910 Cl6 Cl 0.878048100 0.948384790 0.759224770 Cl7 Cl 0.959522610 1.214761740 0.642702800 Cl8 Cl 0.901024940 1.078852920 0.471246700 N3 N 0.749458500 0.651990720 0.371683840 N4 N 0.720260860 0.486249970 0.737477740 C17 C 0.125542800 0.771406230 0.835481950 C18 C 0.094357480 0.649289950 0.889137660 C19 C 0.123882080 0.702720400 0.965884150 C20 C 0.185356620 0.880717610 0.988751740 C21 C 0.217106270 1.004228860 0.935789860 C22 C 0.186999920 0.948882570 0.859314470 C23 C 0.095302500 0.716367110 0.757533160 C24 C 0.091977220 0.578071110 1.020224370 Cl9 Cl 0.018930780 0.431190150 0.860447830 Cl10 Cl 0.220976460 0.944105630 1.083522440 Cl11 Cl 0.292633090 1.222616500 0.964503250 Cl12 Cl 0.224623520 1.097294450 0.792358590 N5 N 0.070797930 0.671804290 0.694400540 N6 N 0.066128520 0.477143090 1.064234970 #END data_NPL2016_Tm_BCOCAN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.0348 _cell_length_b 9.8054 _cell_length_c 11.0975 _cell_angle_alpha 90.0 _cell_angle_beta 124.1883 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.392602330 0.826037990 0.695149630 O2 O 0.282860360 0.663510340 0.547340990 O3 O 0.151967570 0.549095420 0.359981960 C1 C 0.313411460 0.797966390 0.587114020 C2 C 0.189252500 0.655604020 0.415639710 C3 C 0.232817710 0.893336010 0.473536710 C4 C 0.149044850 0.798223440 0.360113220 C5 C 0.273208200 0.982876700 0.400054320 C6 C 0.129970670 0.822925520 0.207116680 C7 C 0.307356160 0.884864150 0.330197820 C8 C 0.403448370 0.876136790 0.359461910 C9 C 0.422943550 0.779538370 0.285818320 C10 C 0.346816290 0.692736590 0.184281440 C11 C 0.249951860 0.701877610 0.154251530 C12 C 0.230266020 0.798741410 0.226293460 C13 C 0.105199140 0.973224370 0.174491790 C14 C 0.018869730 1.027858700 0.052977640 C15 C 0.008291120 1.169396740 0.036838340 C16 C 0.083954750 1.254827370 0.141296980 C17 C 0.171572270 1.199855730 0.262745740 C18 C 0.182262600 1.059385590 0.278481300 H1 H 0.208193570 0.959708140 0.526720200 H2 H 0.078503120 0.810573210 0.352194100 H3 H 0.333451270 1.049742850 0.479806740 H4 H 0.070582320 0.756125860 0.125717400 H5 H 0.462863270 0.942823460 0.439756540 H6 H 0.497847120 0.771913160 0.308259170 H7 H 0.362728110 0.617583830 0.128192520 H8 H 0.190645960 0.634046560 0.075696610 H9 H -0.039940580 0.961187240 -0.028530510 H10 H -0.059014810 1.212711090 -0.057792170 H11 H 0.075304950 1.364489020 0.127961750 H12 H 0.231149280 1.266277520 0.343300900 #END data_NPL2016_Tm_BCOCAN03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4255 _cell_length_b 9.7073 _cell_length_c 13.4263 _cell_angle_alpha 90.0 _cell_angle_beta 103.2599 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744171620 0.516593060 0.346633110 C2 C 0.760912980 0.468689220 0.253555910 C3 C 0.752986980 0.657727280 0.367455850 C4 C 0.778853180 0.749337400 0.295671140 C5 C 0.796273070 0.701046700 0.202107230 C6 C 0.787013490 0.561007720 0.181219970 C7 C 0.626468260 0.401017990 -0.057268570 C8 C 0.693599910 0.403075810 0.042938560 C9 C 0.530817010 0.308627800 -0.084581230 C10 C 0.504269160 0.217944990 -0.012479970 C11 C 0.573318670 0.217988660 0.087852990 C12 C 0.667617410 0.310758740 0.115314150 C13 C 0.755340820 0.319935580 0.218643440 C14 C 0.803541250 0.491230610 0.084455430 C15 C 0.882663650 0.287816810 0.199041300 C16 C 0.910880330 0.388578080 0.119317120 C17 C 0.886664320 0.146607290 0.151454970 C18 C 0.927196850 0.297268090 0.031753310 O1 O 0.868784090 0.037163990 0.184939920 O2 O 0.945585590 0.330379210 -0.048576720 O3 O 0.914668020 0.159954180 0.056539000 H1 H 0.723979920 0.445115090 0.402477700 H2 H 0.739415450 0.695952000 0.439799630 H3 H 0.785353410 0.858672920 0.312298550 H4 H 0.816360260 0.772312940 0.146081830 H5 H 0.648508080 0.470247710 -0.113623520 H6 H 0.477545510 0.306919230 -0.162537310 H7 H 0.430287230 0.146071430 -0.034483230 H8 H 0.554392970 0.145579750 0.143590080 H9 H 0.734137770 0.248435900 0.274468530 H10 H 0.822329490 0.563179550 0.027881670 H11 H 0.949308930 0.290735150 0.271613860 H12 H 0.993595610 0.446601750 0.147583440 #END data_NPL2016_Tm_BEBMAX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 36.9113 _cell_length_b 6.8749 _cell_length_c 6.3532 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.1046 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.200387820 0.235382550 0.930217520 O2 O 0.176691560 0.293258180 0.609713150 O3 O -0.000064140 0.243044440 0.997814490 O4 O -0.200504480 0.240036550 0.926723340 O5 O -0.176506290 0.292622480 0.605805640 N1 N 0.018583940 0.205364680 1.325179070 N2 N -0.018939990 0.204129470 1.324621130 C1 C 0.028851190 0.227529750 1.131099670 C2 C 0.065446890 0.239029480 1.047715150 C3 C 0.094691260 0.194030160 1.179872400 C4 C 0.129725540 0.203321370 1.102807450 C5 C 0.136088410 0.256123530 0.893352210 C6 C 0.106933530 0.299373250 0.761154240 C7 C 0.071767390 0.291104910 0.837802240 C8 C 0.174324130 0.261099410 0.818711770 C9 C 0.212697760 0.286833960 0.523649700 C10 C -0.029072340 0.226023410 1.130290580 C11 C -0.065607690 0.238384150 1.046273160 C12 C -0.094977030 0.192972110 1.177545770 C13 C -0.129959230 0.203331800 1.099930800 C14 C -0.136143490 0.257613720 0.890779880 C15 C -0.106863690 0.301116500 0.759399960 C16 C -0.071749700 0.291838750 0.836623410 C17 C -0.174327630 0.263383280 0.815375260 C18 C -0.212454000 0.285313820 0.518939100 H1 H 0.089359270 0.152830140 1.341321500 H2 H 0.152696100 0.169766010 1.202140120 H3 H 0.112033460 0.339131990 0.599194140 H4 H 0.049136190 0.324795770 0.735948250 H5 H 0.209612590 0.318148420 0.356861750 H6 H 0.224485950 0.143049760 0.547083540 H7 H 0.229952290 0.395246640 0.599132300 H8 H -0.089785170 0.150690470 1.338790770 H9 H -0.153023320 0.169587200 1.198632070 H10 H -0.111823850 0.341846510 0.597603470 H11 H -0.049022980 0.325842440 0.735445730 H12 H -0.209218080 0.314485910 0.351781050 H13 H -0.224378560 0.141886430 0.544212740 H14 H -0.229674510 0.394747770 0.592355690 #END data_NPL2016_Tm_BEBMAX01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 -x,-y,-z 4 1/2+x,1/2+y,1/2-z _cell_length_a 4.6739 _cell_length_b 12.6967 _cell_length_c 27.1813 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.2682 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.912510700 0.328652300 0.446999460 O2 O 1.043991820 0.165255430 0.424190930 O3 O 2.007021630 0.361905120 0.250206920 O4 O 3.089304490 0.328508150 0.051581590 O5 O 2.963978960 0.165064390 0.075994850 N1 N 1.907692320 0.526890820 0.268725530 N2 N 2.111201270 0.526839410 0.231704190 C1 C 1.851138970 0.428988630 0.278838190 C2 C 1.649547960 0.386618760 0.314466980 C3 C 1.497412420 0.456333960 0.344639190 C4 C 1.305029750 0.417286470 0.378860000 C5 C 1.262126760 0.308622280 0.383611510 C6 C 1.414306420 0.239148980 0.353652490 C7 C 1.606939670 0.277849600 0.319200060 C8 C 1.054143300 0.271285210 0.421353990 C9 C 0.854744750 0.122616940 0.460922400 C10 C 2.164584580 0.428907600 0.221540070 C11 C 2.363629520 0.386479530 0.185683210 C12 C 2.513035830 0.456088270 0.154805030 C13 C 2.702967520 0.417021050 0.120349620 C14 C 2.746074000 0.308428810 0.116057950 C15 C 2.596447190 0.239047570 0.146697070 C16 C 2.406210730 0.277770340 0.181378580 C17 C 2.951575300 0.271109650 0.078061730 C18 C 3.148064200 0.122354540 0.038674260 H1 H 1.533120840 0.540161720 0.340633210 H2 H 1.185134380 0.469620780 0.402476620 H3 H 1.380686650 0.155273860 0.357589650 H4 H 1.724795840 0.224259560 0.295908640 H5 H 0.835978830 0.039093580 0.452603710 H6 H 0.646578760 0.160727650 0.459095160 H7 H 0.945406260 0.134372210 0.497531270 H8 H 2.477283090 0.539859230 0.158479710 H9 H 2.820803370 0.469293340 0.096203540 H10 H 2.630195550 0.155225940 0.143104630 H11 H 2.290310670 0.224234170 0.205188600 H12 H 3.171203670 0.039362560 0.047641860 H13 H 3.355118970 0.162163080 0.039038190 H14 H 3.050423860 0.131842020 0.002473440 #END data_NPL2016_Tm_BECDAO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.2927 _cell_length_b 9.4796 _cell_length_c 8.3254 _cell_angle_alpha 90.0 _cell_angle_beta 107.931 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.182220100 0.729107320 0.069422760 C1 C 0.169410220 0.869190440 0.075054130 C2 C 0.204013100 0.973479620 0.048235810 C3 C 0.193674030 1.128924930 0.063197950 C4 C 0.124131230 0.872213280 0.110161010 C5 C 0.094839770 0.998767740 0.131684950 C6 C 0.110080850 0.729769730 0.124007040 C7 C 0.063539340 0.680085030 0.157047160 C8 C 0.017216790 0.689894390 0.001161950 C9 C 0.147033480 0.643842200 0.097805430 C10 C 0.152028220 0.486966710 0.101962830 O1 O 0.241600090 0.934855190 0.016745900 H1 H 0.213398190 0.696731480 0.045914580 H2 H 0.217664500 1.189380960 0.008562410 H3 H 0.201785620 1.157722150 0.196268890 H4 H 0.154920470 1.155591550 -0.000886560 H5 H 0.118326850 1.079802640 0.210086620 H6 H 0.067005780 0.968835970 0.191546580 H7 H 0.075030430 1.047728460 0.010449010 H8 H 0.057360250 0.742106940 0.259826780 H9 H 0.068361960 0.571189920 0.202611200 H10 H 0.012356150 0.797011840 -0.049762630 H11 H -0.016401640 0.660097010 0.031453260 H12 H 0.020857150 0.620262540 -0.099059890 H13 H 0.171525250 0.450918700 0.014742600 H14 H 0.115635850 0.436411550 0.065685150 H15 H 0.172805040 0.448822560 0.228203320 #END data_NPL2016_Tm_BECDAO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.7309 _cell_length_b 14.8638 _cell_length_c 12.0263 _cell_angle_alpha 90.0 _cell_angle_beta 97.7872 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.392275270 0.359415740 0.010376440 O1 O 0.295415170 0.522971760 0.091833490 C1 C 0.231634940 0.368401160 0.085447940 C2 C 0.152206660 0.281958260 0.107007840 C3 C 0.270256040 0.220943820 0.042487750 C4 C 0.417393050 0.271525240 -0.016703510 C5 C 0.183939790 0.459123130 0.122133070 C6 C -0.010533110 0.473401910 0.193979410 C7 C -0.020760080 0.256231030 0.184575540 C8 C 0.246150650 0.120329980 0.039034860 C9 C 0.427327050 0.072138930 0.124692980 C10 C 0.576850200 0.242739330 -0.098432910 H1 H -0.022857160 0.545026320 0.211234570 H2 H 0.024468820 0.436395380 0.273025210 H3 H -0.178853420 0.449368050 0.150450710 H4 H 0.046628640 0.270907800 0.272226200 H5 H -0.058015400 0.184292460 0.179075420 H6 H -0.188294060 0.291670220 0.164893910 H7 H 0.263173160 0.095893670 -0.045352920 H8 H 0.068429990 0.101488060 0.053794150 H9 H 0.606639970 0.085516040 0.107576580 H10 H 0.400208050 -0.000724040 0.122365560 H11 H 0.414688310 0.095593950 0.209806820 H12 H 0.592702040 0.169685200 -0.099345990 H13 H 0.753924470 0.270569820 -0.076606580 H14 H 0.511114920 0.264657820 -0.183922410 H15 H 0.473605230 0.411987660 -0.020914450 #END data_NPL2016_Tm_BELBUP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.2373 _cell_length_b 4.3162 _cell_length_c 15.0735 _cell_angle_alpha 90.0 _cell_angle_beta 117.2773 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392501810 1.269123370 0.174176990 C2 C 0.335392470 1.443888330 0.111445860 C3 C 0.300421820 1.598820050 0.155067220 C4 C 0.325939960 1.562927280 0.257310600 C5 C 0.384189880 1.380539440 0.311873970 O1 O 0.461277630 0.931226330 0.126447080 N1 N 0.414298350 1.157088920 0.109072480 N2 N 0.373187400 1.247118180 0.014244620 N3 N 0.326057210 1.422320820 0.014713510 N4 N 0.418725890 1.231515640 0.272422280 H1 H 0.256148520 1.738059740 0.110971380 H2 H 0.301782830 1.674773280 0.296906150 H3 H 0.403531980 1.356354590 0.391981480 H4 H 0.504706370 1.034632970 0.157547810 #END data_NPL2016_Tm_BELBUP02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.2085 _cell_length_b 20.9154 _cell_length_c 7.1911 _cell_angle_alpha 90.0 _cell_angle_beta 96.9683 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.285627800 0.783692250 0.906082240 N1 N 0.492874060 0.832943650 0.950842710 N2 N 0.532758540 0.879023850 0.823443780 N3 N 0.712137530 0.923589040 0.905204460 N4 N 0.658330060 0.816281110 1.284678650 C1 C 0.641492810 0.848554280 1.124425630 C2 C 0.786499630 0.907356370 1.091144490 C3 C 0.973419420 0.936677210 1.241189290 C4 C 0.994027910 0.904688860 1.410862150 C5 C 0.834724940 0.845733110 1.425557290 H1 H 0.411810720 0.750436430 0.856870540 H2 H 1.093554390 0.981710650 1.224286910 H3 H 1.133227310 0.924204450 1.534313580 H4 H 0.854521660 0.821324970 1.559658990 #END data_NPL2016_Tm_BELBUP03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 21.5547 _cell_length_b 4.252 _cell_length_c 6.8339 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.284157570 0.139486980 0.995048330 N1 N 0.312908000 -0.241069020 0.627489270 N2 N 0.425837530 -0.228107790 1.007820610 N3 N 0.381716340 -0.063568320 1.085709960 N4 N 0.333946550 -0.048495980 0.957469640 C1 C 0.340900600 -0.413764700 0.490894250 C2 C 0.400639670 -0.547673890 0.509424790 C3 C 0.435025180 -0.503816760 0.678454220 C4 C 0.407139650 -0.320780640 0.823775510 C5 C 0.347413970 -0.201690950 0.786953030 H1 H 0.314625230 -0.451630350 0.357480780 H2 H 0.418883720 -0.685929000 0.389519600 H3 H 0.480770800 -0.604088170 0.698310150 H4 H 0.253436990 0.003499660 1.054297270 #END data_NPL2016_Tm_BERPAP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.1158 _cell_length_b 12.4978 _cell_length_c 13.7661 _cell_angle_alpha 90.0 _cell_angle_beta 96.5635 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135163090 0.259986300 0.681082290 C2 C 0.340837400 0.187081230 0.680919280 C3 C 0.504045350 0.168118710 0.766473410 C4 C 0.458684110 0.222402120 0.852085430 C5 C 0.252067560 0.296147630 0.851062950 C6 C 0.090433420 0.315523730 0.765137400 C7 C 0.920528060 0.098588720 1.029953520 C8 C 1.123842070 0.014504010 1.019776710 C9 C 1.148884670 -0.021576280 0.914841910 C10 C 0.906686820 -0.082190630 0.871947710 C11 C 0.630009370 -0.120593810 0.725088690 C12 C 0.652503570 -0.113553370 0.616613210 C13 C 0.856400960 0.141356680 1.125321200 C14 C 0.889749990 0.119151650 1.297387940 C15 C 0.629934610 0.069882510 1.317317620 N1 N -0.033854790 0.281090670 0.589543670 N2 N 0.616934100 0.205749120 0.940320170 N3 N 0.798916760 0.131631480 0.946780520 O1 O -0.172419000 0.361227940 0.585947000 O2 O -0.023109350 0.217952560 0.522035310 O3 O 1.266398110 -0.021223580 1.088051370 O4 O 0.781132610 -0.141679320 0.917408550 O5 O 0.850181240 -0.062071760 0.775469360 O6 O 0.712478370 0.219110340 1.130207410 O7 O 0.958793070 0.086015600 1.202343640 H1 H -0.068833460 0.372658380 0.762018080 H2 H 0.218892600 0.337852490 0.917577860 H3 H 0.664678400 0.111812920 0.768100290 H4 H 0.368957650 0.145923900 0.613846650 H5 H 0.572886670 0.242112310 1.003059820 H6 H 1.185773900 0.045539870 0.867903890 H7 H 1.316309280 -0.076256920 0.919599140 H8 H 0.448146920 -0.084676170 0.744428870 H9 H 0.638198240 -0.202905520 0.751511350 H10 H 0.495114760 -0.159888050 0.575965370 H11 H 0.840826630 -0.145947770 0.600283420 H12 H 0.637634430 -0.030874810 0.590874080 H13 H 0.881783450 0.206267400 1.299151400 H14 H 1.053435150 0.090742610 1.348319920 H15 H 0.576067210 0.099477110 1.387064770 H16 H 0.642457190 -0.017240660 1.320039570 H17 H 0.473537680 0.093152940 1.260625970 #END data_NPL2016_Tm_BERPAP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 -x,1/2+y,1/2-z 4 -x,1/2-y,1/2+z _cell_length_a 5.1252 _cell_length_b 12.4774 _cell_length_c 27.2946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284792630 0.273642090 0.587366980 C2 C 0.495729820 0.203346790 0.588246970 C3 C 0.613224640 0.178489300 0.632463680 C4 C 0.516744240 0.224197960 0.675756840 C5 C 0.305139540 0.295247740 0.674332010 C6 C 0.188726160 0.320227680 0.629996260 C7 C 0.909018030 0.098592330 0.766873960 C8 C 0.807252440 0.139685320 0.814368370 C9 C 0.780668630 0.116106370 0.900478000 C10 C 0.502176010 0.078481830 0.908428290 C11 C 1.122415220 0.017423950 0.762497400 C12 C 1.182690610 -0.020396380 0.710289110 C13 C 0.955825800 -0.081213180 0.688274920 C14 C 0.720803670 -0.115850820 0.614927230 C15 C 0.760783620 -0.100170580 0.560472650 N1 N 0.628194110 0.201781170 0.721260490 N2 N 0.813257620 0.130016880 0.724945420 N3 N 0.161996530 0.299891010 0.540227890 O1 O 0.662762920 0.217777110 0.816591830 O2 O 0.878650930 0.082493650 0.852898690 O3 O 1.248048640 -0.014232300 0.797016800 O4 O 0.814425210 -0.140484320 0.710783250 O5 O 0.931956810 -0.061022830 0.639911670 O6 O -0.011282800 0.367489410 0.540245140 O7 O 0.241087830 0.252818910 0.503744870 H1 H 0.564314250 0.169191130 0.554220450 H2 H 0.775734350 0.123464840 0.634086730 H3 H 0.232197370 0.330246140 0.707991170 H4 H 0.025415940 0.374765980 0.627799770 H5 H 0.559635970 0.238132510 0.752288370 H6 H 0.915686730 0.078957180 0.926139710 H7 H 0.796015960 0.203113640 0.902957800 H8 H 0.441127650 0.097832060 0.945770490 H9 H 0.369437560 0.118034170 0.882994220 H10 H 0.488020820 -0.008160120 0.903482110 H11 H 1.236468710 0.046404640 0.686690550 H12 H 1.348308630 -0.074998310 0.713416440 H13 H 0.723842930 -0.200188550 0.625418870 H14 H 0.536602870 -0.081512070 0.627592640 H15 H 0.603148140 -0.139046850 0.540216480 H16 H 0.760824330 -0.015197810 0.550909720 H17 H 0.945996640 -0.134899480 0.548718040 #END data_NPL2016_Tm_BERTOH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.8224 _cell_length_b 5.6371 _cell_length_c 16.5437 _cell_angle_alpha 90.0 _cell_angle_beta 113.9673 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261214230 0.608440520 0.697501980 C2 C 0.349460160 0.693312260 0.644209770 C3 C 0.341457050 0.566066290 0.571288770 C4 C 0.245776850 0.349065260 0.549279590 C5 C 0.158070530 0.263429480 0.602486000 C6 C 0.165430680 0.390787520 0.675237180 C7 C 0.238172720 0.217504660 0.474347530 N1 N 0.263501010 0.738733950 0.768596260 N2 N 0.232023570 0.110740330 0.413557560 H1 H 0.424154000 0.860664760 0.660465640 H2 H 0.410053800 0.633378480 0.530809940 H3 H 0.084006690 0.096003220 0.586097930 H4 H 0.096088060 0.323127550 0.715462680 H5 H 0.357799100 0.870973070 0.790795630 H6 H 0.242889190 0.647856710 0.816316080 #END data_NPL2016_Tm_BERTOH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.828 _cell_length_b 8.0448 _cell_length_c 14.5785 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.759469870 0.387868330 0.588271250 N2 N 0.063914020 0.698551090 0.257515820 C1 C 0.614330250 0.446082700 0.520540660 C2 C 0.406390880 0.524341790 0.543570380 C3 C 0.265330310 0.588804310 0.476133720 C4 C 0.327480140 0.578152610 0.383330510 C5 C 0.535292660 0.500871900 0.360122620 C6 C 0.676228550 0.435922470 0.427495010 C7 C 0.181980330 0.644634110 0.313871600 H1 H 0.883812040 0.308587100 0.568437380 H2 H 0.685628040 0.358946720 0.648718010 H3 H 0.356923540 0.534473090 0.615056650 H4 H 0.105425340 0.648427010 0.494765950 H5 H 0.584806380 0.491969520 0.288707970 H6 H 0.836460090 0.376623980 0.408525590 #END data_NPL2016_Tm_BEYZIO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.0302 _cell_length_b 8.0697 _cell_length_c 10.5197 _cell_angle_alpha 93.6484 _cell_angle_beta 132.9079 _cell_angle_gamma 106.0104 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.543429770 0.303623220 0.777529790 O1 O 0.741067610 0.433960200 0.796427530 O2 O 0.291112370 0.292028470 0.626314830 O3 O 0.635413240 0.317829830 0.956952580 N1 N 0.940012210 0.221335190 0.841124370 C1 C 1.145189800 0.221226260 0.896539290 C2 C 1.157147390 0.054056670 0.871111640 C3 C 0.949653400 -0.109179100 0.783493520 C4 C 0.729393310 -0.109141510 0.722530350 C5 C 0.507972660 -0.270689150 0.629075700 C6 C 0.302201980 -0.255665890 0.573283820 C7 C 0.309043740 -0.081161670 0.611139600 C8 C 0.521029930 0.079230340 0.703632740 C9 C 0.731137070 0.065007310 0.757507370 H1 H 1.297817430 0.354430430 0.960168800 H2 H 1.326291620 0.055199700 0.917995600 H3 H 0.953462990 -0.240222070 0.759871490 H4 H 0.503443470 -0.404440400 0.601774270 H5 H 0.131763520 -0.379020240 0.500165120 H6 H 0.145885550 -0.071056930 0.566909610 H7 H 0.915752060 0.346011680 0.850385930 #END data_NPL2016_Tm_BEYZIO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2481 _cell_length_b 16.6078 _cell_length_c 8.2892 _cell_angle_alpha 90.0 _cell_angle_beta 116.2724 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.459997970 0.375597850 0.136264380 O1 O 0.356930380 0.456087420 0.067939940 O2 O 0.318799470 0.312072930 0.132377370 O3 O 0.613792850 0.355940000 0.072670810 N1 N 0.622808740 0.538291670 0.315291020 C1 C 0.681715100 0.613786700 0.358508680 C2 C 0.822202510 0.633444780 0.534792590 C3 C 0.895558690 0.572993140 0.661855720 C4 C 0.832204360 0.492328890 0.615952720 C5 C 0.898223630 0.427356980 0.739286030 C6 C 0.823969160 0.351213360 0.681875370 C7 C 0.684594740 0.336118760 0.500427460 C8 C 0.617985020 0.397179420 0.375670790 C9 C 0.691642980 0.475773340 0.434066960 H1 H 0.614575250 0.658078660 0.252598870 H2 H 0.869735130 0.695329810 0.568847390 H3 H 1.002711400 0.587014350 0.799571590 H4 H 1.005801480 0.438768920 0.878083820 H5 H 0.872934400 0.301532980 0.776289150 H6 H 0.626514090 0.275885610 0.456956510 H7 H 0.502475380 0.520017240 0.184683910 #END data_NPL2016_Tm_BIDLOP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 5.7386 _cell_length_b 23.4508 _cell_length_c 5.1839 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 106.0116 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.294285650 0.012524320 0.250232110 O2 O 0.674880430 0.061830840 0.360049760 O3 O 0.879975030 0.234434650 -0.278661200 C1 C 0.485042090 0.098779960 0.011635890 C2 C 0.688985760 0.146574880 -0.031162910 C3 C 0.685243270 0.187345270 -0.224808740 C4 C 0.478820210 0.179835050 -0.378472780 C5 C 0.277402110 0.131942880 -0.335675980 C6 C 0.278058140 0.091152090 -0.140622930 C7 C 0.500225440 0.057175550 0.223147050 H1 H 0.315560630 -0.011876480 0.393843520 H2 H 0.847506840 0.150934710 0.089206190 H3 H 0.992567800 0.239344540 -0.137185080 H4 H 0.480180920 0.211929060 -0.529053650 H5 H 0.118012310 0.126506560 -0.455424730 H6 H 0.121535440 0.053957090 -0.106075190 #END data_NPL2016_Tm_BIDLOP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.6274 _cell_length_b 3.8439 _cell_length_c 8.4335 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.125302080 0.892615860 0.911936170 O2 O 0.038405210 0.624591570 1.015467590 O3 O 0.075047310 0.755130940 1.612140270 C1 C 0.119282830 0.847332910 1.191541340 C2 C 0.083009060 0.763668930 1.326133880 C3 C 0.108262810 0.827846500 1.476187030 C4 C 0.169655480 0.978087640 1.491725550 C5 C 0.205264250 1.061725570 1.357199990 C6 C 0.180558920 0.997952350 1.206279880 C7 C 0.089446370 0.772863410 1.034823640 H1 H 0.102280510 0.832250150 0.815839840 H2 H 0.035473720 0.648108260 1.310462910 H3 H 0.188366330 1.026488580 1.609646560 H4 H 0.252821630 1.177863650 1.370338640 H5 H 0.208059310 1.062999240 1.101335720 H6 H 0.036280590 0.629076820 1.584769690 #END data_NPL2016_Tm_BIRFEN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 9.5028 _cell_length_b 6.3102 _cell_length_c 14.5895 _cell_angle_alpha 90.0 _cell_angle_beta 107.6721 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.804877600 0.339480860 0.131686880 S2 S 1.167576370 0.186889890 0.171584960 S3 S 0.648863780 0.544198360 -0.067307730 S4 S 1.195103830 0.665744770 -0.128758310 S5 S 0.831086280 0.808968800 -0.171514910 S6 S 1.350066380 0.454762330 0.069469530 C1 C 0.916579360 0.410482590 0.057050250 C2 C 1.070101680 0.372929000 0.081806910 C3 C 0.846994130 0.527823120 -0.026468770 C4 C 0.923598180 0.411326300 0.251925790 C5 C 1.039451760 -0.037423130 0.151407370 C6 C 0.620774240 0.785199510 -0.005577480 C7 C 1.082321220 0.587561850 -0.055905110 C8 C 0.928778830 0.625315090 -0.080658360 C9 C 1.151988150 0.471109440 0.027830120 C10 C 1.080558160 0.591214760 -0.249758770 C11 C 0.956199080 1.037085630 -0.150021190 C12 C 1.379052930 0.217632050 0.005537590 H1 H 0.847596930 0.451667000 0.292200250 H2 H 0.996792740 0.283633860 0.287491950 H3 H 0.988960050 0.550553260 0.247571340 H4 H 1.109757210 -0.177051000 0.171388420 H5 H 0.976922740 -0.047793560 0.075466260 H6 H 0.963454890 -0.028359860 0.193984680 H7 H 0.670613520 0.766260150 0.071720960 H8 H 0.501733690 0.805370150 -0.022065210 H9 H 0.667632870 0.920504080 -0.032412600 H10 H 1.158725200 0.556172380 -0.289112070 H11 H 1.004967710 0.716048230 -0.285741270 H12 H 1.018016980 0.448507070 -0.246192160 H13 H 0.884215590 1.175156900 -0.169308850 H14 H 1.018406780 1.046396900 -0.074001620 H15 H 1.032463960 1.032243020 -0.192504010 H16 H 1.331271840 0.241064340 -0.071662820 H17 H 1.498190990 0.196737880 0.023160950 H18 H 1.330585250 0.080669070 0.030008580 #END data_NPL2016_Tm_BIRFEN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.5682 _cell_length_b 9.1446 _cell_length_c 9.5348 _cell_angle_alpha 115.2774 _cell_angle_beta 103.9705 _cell_angle_gamma 91.752 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.787635180 0.855427880 0.601727910 S2 S 0.551552800 0.802623470 0.841457630 S3 S 0.611178830 0.555656750 0.210591410 S4 S 0.208825980 0.145952320 0.396326500 S5 S 0.447871320 0.197612060 0.157958360 S6 S 0.393229210 0.445386920 0.790504430 C1 C 0.620942080 0.656212440 0.536113890 C2 C 0.538896240 0.629987530 0.653276540 C3 C 0.568662180 0.526748340 0.378293230 C4 C 1.045211790 0.814367740 0.508056020 C5 C 0.854978290 0.799714530 0.966662130 C6 C 0.405688790 0.709041340 0.213691750 C7 C 0.384114890 0.343428770 0.464717830 C8 C 0.464453830 0.370118920 0.347076600 C9 C 0.431890930 0.473616010 0.621607230 C10 C -0.043280650 0.189330650 0.494491460 C11 C 0.141056120 0.200234990 0.036167220 C12 C 0.587115920 0.285143070 0.781465420 H1 H 1.100621760 0.697117170 0.494911990 H2 H 1.198509960 0.912538940 0.593250190 H3 H 0.997505850 0.814969090 0.390919030 H4 H 0.849726630 0.688635660 0.982448850 H5 H 0.887049700 0.906303670 1.083490210 H6 H 1.001399090 0.809390290 0.911823210 H7 H 0.469014340 0.822000700 0.325757740 H8 H 0.413715010 0.732294840 0.111742700 H9 H 0.214320950 0.660088010 0.196637280 H10 H -0.097978080 0.307007290 0.508643920 H11 H -0.198304010 0.091808110 0.410689900 H12 H 0.007493200 0.188444880 0.611495030 H13 H 0.143713230 0.311049680 0.019809870 H14 H 0.106103460 0.093398380 -0.080768690 H15 H -0.002014390 0.190973790 0.093512720 H16 H 0.518579390 0.174285460 0.667797230 H17 H 0.575851650 0.259943090 0.881817070 H18 H 0.780655570 0.329818860 0.798309860 #END data_NPL2016_Tm_BISMEV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.514 _cell_length_b 6.7406 _cell_length_c 8.6248 _cell_angle_alpha 82.3715 _cell_angle_beta 100.7267 _cell_angle_gamma 91.15 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.947933390 0.137440890 0.678272950 C2 C 0.860482490 -0.049563360 0.761963270 C3 C 1.032819620 -0.208881410 0.786169370 C4 C 1.233516950 -0.087606950 0.770823850 C5 C 1.292452360 0.265716290 0.648962380 C6 C 1.377547740 0.358078630 0.802077910 N1 N 1.155565580 0.101259630 0.678441990 N2 N 1.563450440 0.455374210 0.801504710 O1 O 0.855148680 0.291513910 0.620131150 O2 O 1.282700130 0.348681930 0.911195370 H1 H 0.711673150 -0.090256450 0.692876200 H2 H 0.830382780 -0.010935750 0.874966080 H3 H 1.000252600 -0.305393730 0.692398880 H4 H 1.049077210 -0.304056460 0.900257630 H5 H 1.336695420 -0.160728650 0.708912510 H6 H 1.321770500 -0.062296450 0.887814140 H7 H 1.200080150 0.381409880 0.565652970 H8 H 1.418917070 0.219005240 0.593996560 H9 H 1.657705960 0.426312280 0.727030660 H10 H 1.630610250 0.515280300 0.899660200 #END data_NPL2016_Tm_BISMEV03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.8327 _cell_length_b 13.5089 _cell_length_c 8.7011 _cell_angle_alpha 90.0 _cell_angle_beta 100.2128 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063703770 0.478326680 0.237801930 C2 C 0.272343620 0.510846460 0.312836630 C3 C 0.412428570 0.453740250 0.224571550 C4 C 0.286448110 0.365660690 0.149510010 C5 C -0.087052910 0.345010890 0.068699360 C6 C -0.122896020 0.255288340 0.169151650 N1 N 0.083224420 0.401133940 0.139052800 N2 N -0.267102100 0.192473810 0.097814770 O1 O -0.093228330 0.513418370 0.258452290 O2 O -0.027576340 0.241215710 0.298806070 H1 H 0.285423870 0.591121780 0.307248940 H2 H 0.293109500 0.490156710 0.436229250 H3 H 0.454528910 0.500374820 0.133190610 H4 H 0.548527490 0.429020600 0.299655390 H5 H 0.316619170 0.347374590 0.033472980 H6 H 0.309616550 0.299206650 0.222474380 H7 H -0.216178250 0.393984750 0.058595410 H8 H -0.071204790 0.320492240 -0.048413600 H9 H -0.355006030 0.209765640 -0.004145040 H10 H -0.309919640 0.135214870 0.158289180 #END data_NPL2016_Tm_BIVLAT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.2633 _cell_length_b 8.4796 _cell_length_c 14.0232 _cell_angle_alpha 90.0 _cell_angle_beta 104.3895 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.318169720 0.904325680 0.324363270 O1 O 0.353626780 1.427062110 0.331621970 O2 O 0.599288710 0.973945970 0.408139790 N1 N 0.309778610 1.098459560 0.320690810 N2 N 0.422716020 0.890139990 0.356068410 C1 C 0.452390220 1.035644820 0.363668350 C2 C 0.387893990 1.154611490 0.343645310 C3 C 0.408146500 1.326346920 0.348564670 C4 C 0.500886120 1.364258320 0.376010410 C5 C 0.564427540 1.247054060 0.395795100 C6 C 0.544684910 1.074499100 0.391078680 C7 C 0.524248300 1.523147640 0.381915520 C8 C 0.609322130 1.565926440 0.407049870 C9 C 0.672207500 1.449930550 0.426633250 C10 C 0.649787230 1.291583540 0.421006270 H1 H 0.474309240 1.610818890 0.366396440 H2 H 0.626816390 1.689489170 0.411441590 H3 H 0.738593590 1.483309840 0.446255760 H4 H 0.697334830 1.199436490 0.435846550 S2 S 0.836548230 1.023285840 0.175257150 O3 O 0.881254380 1.322636550 0.445465940 O4 O 1.108869170 0.943464270 0.328554510 N3 N 0.832647220 1.145230700 0.265868120 N4 N 0.936893210 0.968791880 0.212988220 C11 C 0.968618000 1.044603590 0.296168720 C12 C 0.909054680 1.145192420 0.326437350 C13 C 0.931843420 1.238800250 0.419280050 C14 C 1.021849900 1.220778710 0.477429950 C15 C 1.080721050 1.122683870 0.447195610 C16 C 1.058287750 1.027723560 0.354434860 C17 C 1.047453490 1.305728550 0.565149490 C18 C 1.130193790 1.294076780 0.622371750 C19 C 1.188462980 1.197028710 0.592434250 C20 C 1.163772350 1.111963890 0.505396140 H5 H 1.001095170 1.380149180 0.586743110 H6 H 1.149458740 1.360443240 0.690297140 H7 H 1.253029200 1.187937300 0.637085730 H8 H 1.207732120 1.035865300 0.480610820 #END data_NPL2016_Tm_BIVLAT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,1/2+z 3 -x,-y,-z 4 1/2-x,1/2-y,1/2-z _cell_length_a 8.37 _cell_length_b 11.4264 _cell_length_c 9.4964 _cell_angle_alpha 89.4883 _cell_angle_beta 85.0689 _cell_angle_gamma 89.1503 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.150033750 0.160114790 0.107325540 N2 N 0.348579930 0.158351650 -0.105990170 O1 O 0.039729930 0.376723710 0.235056920 O2 O 0.461314770 0.373027720 -0.235927110 C1 C 0.191771290 0.265203570 0.060085030 C2 C 0.132224270 0.375821640 0.129695880 C3 C 0.195971200 0.485308020 0.059512960 C4 C 0.143621930 0.592114970 0.118628100 C5 C 0.198141860 0.696813250 0.058193430 C6 C 0.304804790 0.264188910 -0.061997190 C7 C 0.367319150 0.373762600 -0.131556530 C8 C 0.305068220 0.484352550 -0.062274000 C9 C 0.359064750 0.590257080 -0.122073990 C10 C 0.306032870 0.695876170 -0.062403840 S1 S 0.249916820 0.065130610 0.001930410 H1 H 0.059969680 0.590470500 0.212102340 H2 H 0.156802450 0.779234110 0.104776690 H3 H 0.442802920 0.587196490 -0.215454510 H4 H 0.348581150 0.777572370 -0.109567100 #END data_NPL2016_Tm_BNZQUI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 6.9805 _cell_length_b 6.8127 _cell_length_c 5.6881 _cell_angle_alpha 90.0 _cell_angle_beta 98.2917 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104625080 0.974086650 0.233683270 C2 C 0.070494560 1.173645110 0.130934520 C3 C 0.039372350 0.813315030 0.112656340 C4 C -0.104789450 1.025839060 -0.233549590 C5 C -0.070473440 0.826483490 -0.130597660 C6 C -0.039466520 1.186546150 -0.112430110 O1 O 0.129850140 1.319919490 0.241131100 O2 O -0.129687960 0.680166500 -0.240895380 H1 H 0.185101770 0.968077710 0.411381470 H2 H 0.062626500 0.666342500 0.184080840 H3 H -0.185263280 1.031789440 -0.411235410 H4 H -0.062742040 1.333503580 -0.183927210 #END data_NPL2016_Tm_BNZQUI03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.6747 _cell_length_b 6.8094 _cell_length_c 6.9976 _cell_angle_alpha 90.0 _cell_angle_beta 98.0503 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.242039730 0.819443260 0.129775200 O2 O -0.241486230 0.180571000 -0.129609180 C1 C 0.131242690 0.673456600 0.070393960 C2 C 0.233144150 0.473657510 0.104617680 C3 C -0.111816100 0.687136380 -0.039523170 C4 C -0.130727600 0.326602030 -0.070234630 C5 C -0.233051810 0.526392100 -0.104661720 C6 C 0.112312190 0.312741930 0.039666650 H1 H 0.410684960 0.467549920 0.185154060 H2 H -0.182899380 0.834283970 -0.062913900 H3 H -0.410569710 0.532504080 -0.185183290 H4 H 0.183450500 0.165632970 0.063085900 #END data_NPL2016_Tm_BOHZOO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.9026 _cell_length_b 4.315 _cell_length_c 14.0905 _cell_angle_alpha 90.0 _cell_angle_beta 99.6103 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.086399750 0.667212600 0.969987690 S2 S 0.065602680 0.546186650 1.169392590 O1 O 0.188082660 0.050574120 1.142329720 N1 N 0.123908390 0.332188350 1.103989320 N2 N 0.134389640 0.172685670 1.188466250 N3 N 0.164703240 -0.330353910 1.446218340 C1 C 0.178172090 -0.139518130 1.295338310 C2 C 0.155251450 -0.173783690 1.364326300 C3 C 0.197993720 -0.461237130 1.462328060 C4 C 0.222901750 -0.442512020 1.398300760 C5 C 0.212810620 -0.278395190 1.313390440 C6 C 0.168233690 0.036299950 1.203700590 C7 C 0.093263530 0.504785860 1.087610820 C8 C 0.041037650 0.848276480 0.962093750 C9 C 0.029807110 0.982706240 0.861383220 H1 H 0.141259180 0.310552940 1.055670460 H2 H 0.116930820 0.213598060 1.235677710 H3 H 0.127813950 -0.074482680 1.353777060 H4 H 0.204994650 -0.587025680 1.529635070 H5 H 0.249499630 -0.553865320 1.415020610 H6 H 0.230809210 -0.254255460 1.260535760 H7 H 0.021928480 0.670777400 0.977849480 H8 H 0.042938030 1.026386690 1.017434880 H9 H 0.002955710 1.093664500 0.856610450 H10 H 0.027647370 0.802942780 0.806171800 H11 H 0.049302210 1.157649520 0.845304920 #END data_NPL2016_Tm_BOHZOO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.1055 _cell_length_b 7.086 _cell_length_c 8.4734 _cell_angle_alpha 80.0378 _cell_angle_beta 76.1264 _cell_angle_gamma 75.7828 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.789027820 0.634325480 0.626118250 S2 S 1.279312060 0.281403330 0.595185370 O1 O 0.515097670 0.042013260 0.955482960 N1 N 0.823754870 0.314364560 0.828121080 N2 N 0.925007980 0.135247860 0.908362050 N3 N 1.304419830 -0.466421070 0.999503520 C1 C 0.905278370 -0.200281630 1.017943260 C2 C 1.176404790 -0.286264550 0.948296110 C3 C 1.162298320 -0.568503160 1.123541300 C4 C 0.888869610 -0.498300280 1.198968920 C5 C 0.757142980 -0.311373680 1.144053840 C6 C 0.760936930 -0.001913000 0.954228420 C7 C 0.968976990 0.393914240 0.688267930 C8 C 1.069355190 0.743837260 0.494932020 C9 C 0.947811220 0.952527470 0.427592080 H1 H 0.655015310 0.400150570 0.889766020 H2 H 1.133808580 0.095605130 0.885449970 H3 H 1.294830890 -0.208559140 0.844546450 H4 H 1.271728920 -0.714076390 1.163818610 H5 H 0.782899740 -0.589049700 1.297589350 H6 H 0.543668800 -0.249765560 1.195464280 H7 H 1.218903810 0.740218090 0.568614560 H8 H 1.168645610 0.651914380 0.397618840 H9 H 1.112672850 1.016476500 0.345739440 H10 H 0.851863040 1.045604310 0.525056590 H11 H 0.793317850 0.954964980 0.357240560 #END data_NPL2016_Tm_BPHENO03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5096 _cell_length_b 7.8585 _cell_length_c 16.5768 _cell_angle_alpha 90.0 _cell_angle_beta 111.8332 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.374863270 1.169668900 0.973609230 C1 C 0.373764360 1.265513170 0.915433400 C2 C 0.457101130 1.328317580 0.909839990 C3 C 0.533804690 1.238050520 0.955009270 C4 C 0.613320310 1.293673260 0.954346570 C5 C 0.617389430 1.441800850 0.909556380 C6 C 0.541691010 1.533830380 0.865607580 C7 C 0.461730210 1.477177840 0.865401830 C8 C 0.288451620 1.327206760 0.850738270 C9 C 0.222854020 1.373044650 0.880888710 C10 C 0.142368920 1.429010070 0.823050580 C11 C 0.126112960 1.436333830 0.734335850 C12 C 0.190732100 1.388386380 0.703726540 C13 C 0.272013270 1.335740720 0.761770260 H1 H 0.529154340 1.124866200 0.990271320 H2 H 0.672284550 1.222390650 0.988848280 H3 H 0.679546370 1.485615050 0.909292560 H4 H 0.544887810 1.649947290 0.831653640 H5 H 0.403191280 1.550028110 0.831939770 H6 H 0.235980800 1.363296190 0.949773150 H7 H 0.092116730 1.466163200 0.846928730 H8 H 0.063131170 1.478919750 0.689164840 H9 H 0.177915580 1.392307430 0.634712530 H10 H 0.322300720 1.298776990 0.737941060 #END data_NPL2016_Tm_BPHENO12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 8.0209 _cell_length_b 10.3622 _cell_length_c 12.3599 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195943830 0.497308590 0.902222220 C2 C 0.228235400 0.366627480 0.917752410 C3 C 0.319210240 0.297894230 0.841033160 C4 C 0.375444070 0.359508020 0.747544510 C5 C 0.340755410 0.489282060 0.731037590 C6 C 0.252570410 0.559853380 0.808834980 C7 C 0.214363710 0.698403040 0.784756560 C8 C 0.196702400 0.793428490 0.875387680 C9 C 0.106608520 0.906656180 0.855111530 C10 C 0.092542520 1.001166410 0.934139540 C11 C 0.171535580 0.985045530 1.033812240 C12 C 0.264732050 0.874235390 1.053808550 C13 C 0.277008330 0.778545250 0.975157090 O1 O 0.199231690 0.733957640 0.691231630 H1 H 0.123542480 0.549917160 0.961516710 H2 H 0.182209080 0.318525010 0.989649530 H3 H 0.345431010 0.196388100 0.853647310 H4 H 0.445451600 0.305958870 0.687473860 H5 H 0.380459000 0.538303340 0.658106000 H6 H 0.048977310 0.918249250 0.776515160 H7 H 0.020994670 1.087810340 0.918150210 H8 H 0.161331460 1.059137760 1.095362480 H9 H 0.328532540 0.862446650 1.130459790 H10 H 0.351919270 0.693658330 0.990516870 #END data_NPL2016_Tm_BPROMA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 2/3+x,1/3+y,1/3+z 5 2/3-y,1/3+x-y,1/3+z 6 2/3-x+y,1/3-x,1/3+z 7 1/3+x,2/3+y,2/3+z 8 1/3-y,2/3+x-y,2/3+z 9 1/3-x+y,2/3-x,2/3+z 10 -x,-y,-z 11 +y,-x+y,-z 12 +x-y,+x,-z 13 1/3-x,2/3-y,2/3-z 14 1/3+y,2/3-x+y,2/3-z 15 1/3+x-y,2/3+x,2/3-z 16 2/3-x,1/3-y,1/3-z 17 2/3+y,1/3-x+y,1/3-z 18 2/3+x-y,1/3+x,1/3-z _cell_length_a 29.1357 _cell_length_b 29.1357 _cell_length_c 8.2821 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431679580 0.311886140 0.533460260 C2 C 0.377960700 0.281018780 0.569922500 C3 C 0.339962190 0.267450580 0.449829380 C4 C 0.356296830 0.284881410 0.292578460 C5 C 0.409940960 0.315654750 0.256595980 C6 C 0.491896260 0.440910640 0.242210950 C7 C 0.563837990 0.382111320 0.596672170 C8 C 0.546393610 0.355335600 0.430347570 C9 C 0.507121520 0.364477420 0.329786830 C10 C 0.526768870 0.424529520 0.334823960 C11 C 0.535005650 0.443613360 0.509273440 C12 C 0.583994390 0.460104880 0.752912180 C13 C 0.611453830 0.377786010 0.654638290 C14 C 0.448751460 0.329967240 0.376425930 N1 N 0.576370290 0.437638300 0.591153070 O1 O 0.513435760 0.354105030 0.163342550 H1 H 0.460101030 0.321474590 0.629441430 H2 H 0.365972880 0.267494210 0.692802690 H3 H 0.298182240 0.243440280 0.478160970 H4 H 0.327214590 0.274510870 0.197334120 H5 H 0.422311080 0.328852560 0.134067670 H6 H 0.499629520 0.316479550 0.153791450 H7 H 0.452737800 0.424771700 0.297180060 H8 H 0.510519860 0.484100270 0.240299630 H9 H 0.486657250 0.427040560 0.117640070 H10 H 0.531568740 0.360377770 0.684601100 H11 H 0.581792570 0.370360420 0.354747420 H12 H 0.530848330 0.312749200 0.445799840 H13 H 0.565865450 0.443156880 0.277557580 H14 H 0.496894410 0.422970050 0.575123500 H15 H 0.547445920 0.485772640 0.510399930 H16 H 0.549157860 0.437105350 0.831609050 H17 H 0.618385490 0.461806670 0.811093700 H18 H 0.591176440 0.500571910 0.744871630 H19 H 0.646437930 0.404292000 0.583562850 H20 H 0.620376180 0.388301800 0.781772830 H21 H 0.603561820 0.337192700 0.640246840 #END data_NPL2016_Tm_BPROMA10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.4846 _cell_length_b 7.7038 _cell_length_c 13.0585 _cell_angle_alpha 90.0 _cell_angle_beta 91.6727 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350470190 0.389941910 0.572145610 C2 C 0.355591280 0.453922900 0.672055080 C3 C 0.276338880 0.545270800 0.711179930 C4 C 0.192365340 0.573993230 0.648799630 C5 C 0.187549560 0.510022130 0.549282290 C6 C 0.085886380 0.197878620 0.436937110 C7 C 0.403411870 0.125825080 0.378568370 C8 C 0.353401600 0.298858220 0.348816560 C9 C 0.255449140 0.344615090 0.400114040 C10 C 0.187808360 0.181729240 0.389951220 C11 C 0.243053860 0.020913240 0.429143070 C12 C 0.372942420 -0.182795470 0.402119970 C13 C 0.492754850 0.098153450 0.310904640 C14 C 0.266139620 0.414880300 0.509279430 N1 N 0.331070280 -0.016491810 0.369749120 O1 O 0.209243730 0.485203580 0.343551610 H1 H 0.414121660 0.321953370 0.544021650 H2 H 0.422186920 0.432492470 0.718866460 H3 H 0.280189970 0.594996990 0.788838590 H4 H 0.130495200 0.647532010 0.677471850 H5 H 0.123329540 0.537566850 0.500667740 H6 H 0.203647470 0.451877390 0.272557550 H7 H 0.091152530 0.202882750 0.520495980 H8 H 0.040114240 0.085960200 0.415034030 H9 H 0.047834350 0.314667310 0.409604320 H10 H 0.431784680 0.132377940 0.458563450 H11 H 0.336572090 0.292383330 0.266257670 H12 H 0.406041080 0.405321550 0.360735620 H13 H 0.176731280 0.162895310 0.307048400 H14 H 0.262303820 0.036806800 0.511597480 H15 H 0.193623360 -0.091260500 0.422563420 H16 H 0.400468460 -0.181666900 0.482757320 H17 H 0.433748680 -0.220654510 0.353745580 H18 H 0.315767020 -0.282755740 0.394685690 H19 H 0.468319990 0.084891880 0.230699100 H20 H 0.535934340 -0.016256200 0.332899380 H21 H 0.542152250 0.210334570 0.317259230 #END data_NPL2016_Tm_BUVKEJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.8274 _cell_length_b 11.0354 _cell_length_c 8.0381 _cell_angle_alpha 90.0 _cell_angle_beta 97.6552 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.303403020 0.774691210 0.141242500 N2 N 0.137690610 0.897457940 -0.131317400 O1 O -0.173035850 0.727237410 -0.719717990 O2 O -0.038655780 0.563791220 -0.581817030 O3 O 0.259646760 1.074773860 -0.018197350 O4 O 0.218896720 0.593090890 0.020158130 O5 O 0.611219910 0.945517340 0.735394000 O6 O 0.550819700 1.111814330 0.575407130 C1 C -0.088722640 0.668226800 -0.580809600 C2 C -0.074287980 0.749112070 -0.427697690 C3 C 0.086319790 0.707246120 -0.288936670 C4 C 0.076489230 0.770966720 -0.121249850 C5 C 0.221063470 0.968194300 -0.002514310 C6 C 0.257657780 0.902321110 0.166230630 C7 C 0.205990540 0.702959760 0.019691270 C8 C 0.418336030 0.963048230 0.287665090 C9 C 0.424002190 0.918211550 0.468256460 C10 C 0.534740130 1.004306030 0.593935400 H1 H 0.378171880 0.729076800 0.238738290 H2 H 0.097778110 0.941924490 -0.240442340 H3 H -0.197565850 0.668545750 -0.809676420 H4 H 0.668499210 1.005198980 0.815910980 H5 H -0.219644640 0.745666080 -0.383860240 H6 H -0.054686890 0.842455320 -0.467971720 H7 H 0.071007030 0.610252120 -0.269114100 H8 H 0.232948200 0.721629410 -0.325942320 H9 H -0.075726330 0.765506380 -0.090665620 H10 H 0.117558090 0.909680030 0.219850050 H11 H 0.390029120 1.060237230 0.283305190 H12 H 0.561562830 0.949512990 0.243649890 H13 H 0.273605400 0.912438020 0.501736560 H14 H 0.488441100 0.827944800 0.488719170 #END data_NPL2016_Tm_BUVKEJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 14.2537 _cell_length_b 6.8529 _cell_length_c 6.2126 _cell_angle_alpha 90.1859 _cell_angle_beta 101.8394 _cell_angle_gamma 90.5558 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.539134480 0.134363480 0.215219340 N2 N 0.460665420 0.145423740 -0.218548760 O1 O 0.895572520 0.165742710 0.631288690 O2 O 0.908019280 0.103768010 0.282827210 O3 O 0.392349010 0.107949420 0.301540460 O4 O 0.104092410 0.164535820 -0.629649150 O5 O 0.092183620 0.100165140 -0.281671280 O6 O 0.606533480 0.098670030 -0.302710500 C1 C 0.860833810 0.155648150 0.411961860 C2 C 0.757558050 0.220136820 0.353615020 C3 C 0.702869240 0.120305300 0.144173010 C4 C 0.601609430 0.197354300 0.068742550 C5 C 0.441900690 0.142333350 0.168282430 C6 C 0.139294970 0.153779540 -0.410695870 C7 C 0.242886310 0.220767180 -0.352670360 C8 C 0.297448230 0.123669580 -0.143587800 C9 C 0.399108980 0.204222990 -0.068716750 C10 C 0.557989020 0.138594220 -0.169368230 H1 H 0.569700110 0.104812050 0.373062820 H2 H 0.962657510 0.130862840 0.659197910 H3 H 0.759017040 0.378652200 0.330537810 H4 H 0.724971560 0.195290240 0.495909250 H5 H 0.741208330 0.142375230 0.011367200 H6 H 0.699242480 -0.037472430 0.168015770 H7 H 0.605724140 0.358199700 0.067449670 H8 H 0.429599460 0.116633490 -0.376792300 H9 H 0.036557870 0.130496470 -0.657145060 H10 H 0.242071440 0.379440540 -0.329607630 H11 H 0.275134300 0.195690440 -0.495331520 H12 H 0.259455390 0.145502380 -0.010332880 H13 H 0.300767310 -0.034080770 -0.167908850 H14 H 0.395520050 0.364778570 -0.063111030 #END data_NPL2016_Tm_BZDMAZ02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 13.6901 _cell_length_b 6.6785 _cell_length_c 7.0897 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.299380500 0.161000680 0.778154400 N2 N 0.249360790 -0.077205340 0.577306570 C1 C 0.361012610 -0.003782310 0.792093380 C2 C 0.379939900 -0.337929440 0.649887820 C3 C 0.460931260 -0.364868300 0.765222850 C4 C 0.330935890 -0.155824540 0.665765130 C5 C 0.442554620 -0.034540970 0.907054280 C6 C 0.235394800 0.112075060 0.649693800 C7 C 0.491738580 -0.215518060 0.891960650 H1 H 0.356435140 -0.453545360 0.552723080 H2 H 0.213053400 -0.140530540 0.469214950 H3 H 0.465779140 0.081103800 1.004242660 H4 H 0.501279100 -0.504208190 0.757504210 H5 H 0.555255850 -0.243136940 0.979346910 H6 H 0.176114670 0.206049170 0.601973050 #END data_NPL2016_Tm_BZDMAZ03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 -x,1/2+y,1/2-z 4 1/2+x,-y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 +x,1/2-y,1/2+z 8 1/2-x,+y,1/2+z _cell_length_a 9.7275 _cell_length_b 17.2632 _cell_length_c 7.386 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.857346800 0.473983860 0.205795550 N2 N 1.085163130 0.472458730 0.252198630 C1 C 0.969727240 0.508069010 0.286686160 C2 C 1.131071200 0.353349010 0.062962350 C3 C 1.067607970 0.297830860 -0.044143620 C4 C 0.924745940 0.298754640 -0.074041350 C5 C 0.840998040 0.355169600 0.002300090 C6 C 0.905445190 0.410733780 0.109677740 C7 C 1.048959700 0.410745320 0.141110530 H1 H 0.759835660 0.493320200 0.211460670 H2 H 0.959201770 0.559232740 0.369764790 H3 H 1.240918710 0.353064670 0.086649310 H4 H 1.128906900 0.252693010 -0.106376480 H5 H 0.878977330 0.254402420 -0.158558640 H6 H 0.731026430 0.355593020 -0.021062150 #END data_NPL2016_Tm_BZTRAZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.8857 _cell_length_b 24.974 _cell_length_c 4.4226 _cell_angle_alpha 90.0 _cell_angle_beta 97.0516 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942911760 0.293062650 0.260406370 C2 C 0.845644330 0.321871160 0.293243540 C3 C 0.827653730 0.374089610 0.173829470 C4 C 0.906825150 0.398939900 0.017065580 C5 C 1.005798570 0.370441210 -0.018753210 C6 C 1.022943350 0.318521310 0.102707790 N1 N 1.098143980 0.384137500 -0.163713760 N2 N 1.168899550 0.344912590 -0.139546150 N3 N 1.125999470 0.304682370 0.020771000 H1 H 0.955930220 0.253064480 0.352529390 H2 H 0.781173040 0.303882820 0.413907910 H3 H 0.749954450 0.394786690 0.206268340 H4 H 0.894024010 0.438841620 -0.076353890 H5 H 1.171067710 0.270711710 0.059887860 C7 C 0.595589250 0.223989100 0.828416230 C8 C 0.637271150 0.184232030 0.654501990 C9 C 0.570239080 0.140179660 0.541346500 C10 C 0.458967690 0.134863300 0.598187570 C11 C 0.415171720 0.174707080 0.773472060 C12 C 0.483401170 0.218011440 0.888611620 N4 N 0.308300380 0.181096200 0.860258470 N5 N 0.306667180 0.224490280 1.016703690 N6 N 0.411373130 0.247506260 1.039345780 H6 H 0.647517550 0.257653100 0.913530000 H7 H 0.723825150 0.186988620 0.602452390 H8 H 0.607216860 0.110256100 0.406239190 H9 H 0.406379170 0.101583150 0.510813720 H10 H 0.425576110 0.282292340 1.152756030 C13 C 0.955448970 0.106074090 0.857951730 C14 C 0.854031010 0.078184120 0.827341040 C15 C 0.839510400 0.029796130 0.661402340 C16 C 0.926485870 0.007976800 0.520600240 C17 C 1.029780070 0.035602230 0.548804710 C18 C 1.043289780 0.083679220 0.715925980 N7 N 1.130052840 0.024285400 0.434211590 N8 N 1.202221560 0.061427190 0.518211070 N9 N 1.152429770 0.097883560 0.689237830 H11 H 0.965762090 0.143134550 0.985376340 H12 H 0.783474140 0.093894200 0.933476550 H13 H 0.758279280 0.009655120 0.644826000 H14 H 0.916479400 -0.028970400 0.392191200 H15 H 1.197714660 0.129811290 0.773019010 C19 C 0.391228480 0.457007570 0.881001750 C20 C 0.469131330 0.497515150 0.956612940 C21 C 0.578383290 0.496801800 0.861441690 C22 C 0.612704720 0.455372770 0.686696460 C23 C 0.535096640 0.414004170 0.607656200 C24 C 0.426645700 0.415077200 0.705273760 N10 N 0.544070380 0.368327610 0.436387240 N11 N 0.450413740 0.342030990 0.422932980 N12 N 0.378002170 0.369202840 0.583647330 H16 H 0.307694060 0.457925150 0.954802870 H17 H 0.445751430 0.530865070 1.092703470 H18 H 0.635893070 0.529578760 0.927250090 H19 H 0.695980800 0.454396110 0.611549230 H20 H 0.299711630 0.354836950 0.598649880 #END data_NPL2016_Tm_BZTRAZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.4772 _cell_length_b 17.7619 _cell_length_c 20.7548 _cell_angle_alpha 73.0121 _cell_angle_beta 87.0315 _cell_angle_gamma 85.2694 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.341480610 0.339971080 0.152881060 N2 N 0.230704110 0.318845800 0.217651980 N3 N 0.312417480 0.367475690 0.247614790 C1 C 0.617554330 0.487201250 0.210560510 C2 C 0.770824480 0.532806970 0.155249760 C3 C 0.788314720 0.515027240 0.093023370 C4 C 0.654293100 0.451342500 0.084244330 C5 C 0.500625300 0.405211290 0.140487410 C6 C 0.480252190 0.422514890 0.202694110 H1 H 0.297388270 0.307987580 0.122087520 H2 H 0.601692430 0.500277280 0.258444900 H3 H 0.879912440 0.583382030 0.159291940 H4 H 0.910193110 0.552497470 0.050950310 H5 H 0.668765510 0.438179280 0.036378720 N4 N 0.181209670 0.310219380 0.388058710 N5 N -0.000062910 0.332636790 0.434972100 N6 N 0.025788100 0.278653050 0.491771470 C7 C 0.332004240 0.148088280 0.529450260 C8 C 0.538948110 0.099529170 0.505802650 C9 C 0.641816890 0.120425160 0.437778030 C10 C 0.541277480 0.190125390 0.391471950 C11 C 0.331129380 0.238886970 0.415656120 C12 C 0.227510060 0.218894670 0.483387930 H6 H 0.192218330 0.345165400 0.340197050 H7 H 0.251860030 0.132862650 0.581438130 H8 H 0.625306210 0.044253930 0.539857810 H9 H 0.804528940 0.080620640 0.421483810 H10 H 0.621433740 0.205653760 0.339459030 N7 N 0.653256370 0.270656970 0.607942590 N8 N 0.649900690 0.200734070 0.657632590 N9 N 0.462069450 0.209142950 0.704540290 C13 C 0.122362010 0.323865160 0.720189510 C14 C 0.039304370 0.402334350 0.689049840 C15 C 0.165034070 0.442689150 0.625718490 C16 C 0.376546430 0.406033770 0.591709600 C17 C 0.459474970 0.326602610 0.623454120 C18 C 0.336118180 0.285714560 0.686594580 H11 H 0.788825660 0.274879040 0.566970190 H12 H 0.028002960 0.292274950 0.768686260 H13 H -0.125376470 0.433930770 0.713411240 H14 H 0.093439680 0.504196280 0.603189880 H15 H 0.471692030 0.437421520 0.543209280 N10 N 0.347538890 0.048587050 0.788377190 N11 N 0.500520450 0.004958340 0.843653590 N12 N 0.455504190 -0.068299410 0.853851850 C19 C 0.153869150 -0.140867050 0.794431230 C20 C -0.032272960 -0.128313550 0.740625870 C21 C -0.104224990 -0.051608110 0.697895140 C22 C 0.007485800 0.014577100 0.707515180 C23 C 0.196680930 0.001457910 0.761892260 C24 C 0.269159250 -0.074647720 0.805028500 H16 H 0.357574530 0.107618100 0.773221190 H17 H 0.210185390 -0.199258590 0.827642450 H18 H -0.126088770 -0.178012370 0.730764980 H19 H -0.251565970 -0.044506120 0.656407290 H20 H -0.048981250 0.073126920 0.674545520 N13 N 0.216873580 0.186694960 0.050205290 N14 N 0.168395770 0.261308120 0.055809590 N15 N -0.007136800 0.301616640 0.008886060 C25 C -0.258968790 0.269770520 -0.085348930 C26 C -0.286794120 0.209013640 -0.113289890 C27 C -0.138791150 0.133672950 -0.086304180 C28 C 0.040476920 0.116764990 -0.030769980 C29 C 0.067126210 0.178429960 -0.002619090 C30 C -0.078457630 0.253866860 -0.029142670 H21 H 0.350190590 0.146267070 0.082670020 H22 H -0.370678100 0.327760890 -0.105583450 H23 H -0.424323610 0.218954740 -0.156824120 H24 H -0.166654680 0.087837070 -0.109896510 H25 H 0.153020300 0.058868700 -0.010444660 #END data_NPL2016_Tm_BZTZAD # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.2857 _cell_length_b 7.8706 _cell_length_c 12.0289 _cell_angle_alpha 90.0 _cell_angle_beta 117.1221 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.095717940 0.299843130 0.989355970 N2 N 0.218273760 0.229989810 1.074831420 N3 N 0.210958040 0.136837500 1.163604430 C1 C -0.009888900 0.072237660 1.193526070 C2 C -0.157612880 0.102200730 1.139916720 C3 C -0.230150110 0.202743730 1.029887330 C4 C -0.156344890 0.275990580 0.971548110 C5 C -0.004114800 0.248224120 1.025686590 C6 C 0.068219340 0.146100990 1.135057890 C7 C 0.355064000 0.255122460 1.070952620 C8 C 0.454699970 0.378075750 1.171454410 O1 O 0.574917020 0.406473940 1.155975090 O2 O 0.432187380 0.440865630 1.251575380 H1 H 0.045475720 -0.004463730 1.276761260 H2 H -0.221886850 0.048042250 1.181695770 H3 H -0.347059110 0.221076570 0.991728610 H4 H -0.211078240 0.352288680 0.888013130 H5 H 0.410962890 0.133345060 1.084573210 H6 H 0.330931380 0.304459790 0.979055880 H7 H 0.640371480 0.479716440 1.222724270 #END data_NPL2016_Tm_BZTZAD01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0337 _cell_length_b 8.3817 _cell_length_c 17.6203 _cell_angle_alpha 90.0 _cell_angle_beta 95.6024 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.056968480 0.808336390 0.989088180 C2 C 0.032071970 0.855576150 0.914724870 C3 C 0.098252420 0.969895520 0.879497640 C4 C 0.190604170 1.039435780 0.917947770 C5 C 0.217526180 0.993194730 0.994586330 C6 C 0.151462150 0.878431660 1.029781140 C7 C 0.352967810 0.973498210 1.177938370 C8 C 0.303339070 1.096286380 1.228674450 N1 N 0.302007570 1.038764480 1.045969920 N2 N 0.284120000 0.952988660 1.106952740 N3 N 0.196636560 0.855960060 1.102095740 O1 O 0.372745100 1.115761030 1.292932940 O2 O 0.216888130 1.165623020 1.214612760 H1 H 0.006946840 0.721587350 1.015986190 H2 H -0.039869500 0.805082600 0.881395080 H3 H 0.074316600 1.002186850 0.820618420 H4 H 0.240978030 1.126296270 0.891414080 H5 H 0.435495580 1.012424070 1.165296060 H6 H 0.360157240 0.859315470 1.207598350 H7 H 0.339836870 1.193139440 1.324872040 #END data_NPL2016_Tm_CABTUV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.7135 _cell_length_b 5.0934 _cell_length_c 17.2547 _cell_angle_alpha 90.0 _cell_angle_beta 93.0175 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.961173210 0.254271980 0.411850140 C2 C 1.043789850 0.426651620 0.475589980 C3 C 1.240502150 0.410294560 0.474277190 C4 C 1.270754240 0.206346330 0.412865820 C5 C 1.427646660 0.104736890 0.390212590 C6 C 1.426427180 -0.089264200 0.333178010 C7 C 1.269590430 -0.181163680 0.299437610 C8 C 1.112374360 -0.079040380 0.322100750 C9 C 1.113718820 0.115844890 0.378601030 C10 C 1.039577450 0.747688040 0.587471300 C11 C 0.957112830 0.570878060 0.524788220 C12 C 0.760370860 0.589730810 0.525290520 C13 C 0.729891270 0.794290100 0.586490200 C14 C 0.572823460 0.894839630 0.609296290 C15 C 0.573719070 1.088095290 0.666538460 C16 C 0.730405060 1.180030500 0.700428500 C17 C 0.887793840 1.079287860 0.677527290 C18 C 0.886820560 0.886524940 0.620395470 H1 H 0.867444020 0.115648570 0.434427220 H2 H 0.889095100 0.371764410 0.367571450 H3 H 1.297510280 0.600651670 0.459939290 H4 H 1.300072540 0.353682590 0.530935050 H5 H 1.549724360 0.174410360 0.416757590 H6 H 1.547925240 -0.170044190 0.315147290 H7 H 1.270090980 -0.333084270 0.255453450 H8 H 0.990614840 -0.150856510 0.295795990 H9 H 1.132198330 0.885802430 0.563787770 H10 H 1.112905150 0.634058040 0.632250710 H11 H 0.701743210 0.400328910 0.539354890 H12 H 0.702500950 0.647073430 0.468365260 H13 H 0.450840210 0.824310090 0.582876610 H14 H 0.452080160 1.167820830 0.684754960 H15 H 0.729628970 1.330658180 0.744791940 H16 H 1.009425890 1.150968580 0.703995750 #END data_NPL2016_Tm_CABTUV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 7.5069 _cell_length_b 6.4231 _cell_length_c 15.9197 _cell_angle_alpha 90.0 _cell_angle_beta 110.4934 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172049760 0.822125380 0.914035550 C2 C 0.189429130 0.634252180 0.967357940 C3 C 0.019768250 0.585869270 0.975490630 C4 C -0.128905220 0.743829790 0.923921020 C5 C -0.018242420 0.891192240 0.886901980 C6 C -0.075344440 1.068173440 0.834830650 C7 C 0.058913870 1.177793590 0.809506940 C8 C 0.247167500 1.109829970 0.836223630 C9 C 0.305563730 0.931481940 0.888637120 C10 C -0.020254840 0.413098870 1.023417820 C11 C -0.190277290 0.363811500 1.030956250 C12 C -0.172377080 0.177407520 1.085207060 C13 C 0.017985010 0.108524010 1.112479940 C14 C 0.128275300 0.254798070 1.074790880 C15 C 0.075473710 -0.067338240 1.165262460 C16 C -0.058444100 -0.175966300 1.191197210 C17 C -0.246779890 -0.108217420 1.164322000 C18 C -0.305602820 0.068907560 1.111128730 H1 H 0.320359970 0.547799700 0.996829980 H2 H -0.191989890 0.823363250 0.967628730 H3 H -0.245747980 0.668825350 0.870617570 H4 H -0.221442280 1.121881520 0.813814060 H5 H 0.016360940 1.316791550 0.768773120 H6 H 0.349065810 1.196849580 0.815923810 H7 H 0.451945170 0.879170370 0.909199220 H8 H -0.321396540 0.449740920 1.001141920 H9 H 0.246212110 0.329342880 1.127689160 H10 H 0.189811380 0.174403310 1.030681940 H11 H 0.221633770 -0.120887220 1.186397210 H12 H -0.015556460 -0.314004270 1.232538920 H13 H -0.348414420 -0.194467150 1.185096990 H14 H -0.452072710 0.120983110 1.090399900 #END data_NPL2016_Tm_CACBAK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 9.3544 _cell_length_b 9.8021 _cell_length_c 23.2593 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.168649880 0.413896560 0.023765350 O2 O 0.181811530 0.259376600 0.110420260 C1 C 0.359732720 0.422811870 -0.042625960 C2 C 0.333220990 0.558885720 -0.133526870 C3 C 0.371148870 0.279166320 0.044803580 C4 C 0.252555930 0.661585220 -0.160330010 C5 C 0.291256980 0.513404160 -0.076270900 C6 C 0.299128740 0.371251710 0.010513120 C7 C 0.304473150 0.224276930 0.095360460 C8 C 0.287803200 0.708764070 -0.214871040 C9 C 0.404694220 0.653975590 -0.243843780 C10 C 0.450690680 0.504507010 -0.163446970 C11 C 0.385697800 0.123957780 0.132307110 C12 C 0.485833570 0.551556240 -0.217878170 H1 H 0.190345190 0.553090920 -0.060399580 H2 H 0.576502610 0.508145120 -0.240390940 H3 H 0.432359700 0.690265320 -0.286418930 H4 H 0.513982950 0.424054420 -0.144190420 H5 H 0.477203100 0.246617250 0.032543540 H6 H 0.224077960 0.788100540 -0.234767310 H7 H 0.462204240 0.380040750 -0.054742670 H8 H 0.161436860 0.704237250 -0.137801450 H9 H 0.144307900 0.366724750 0.060954410 H10 H 0.315912300 0.038451400 0.143105560 H11 H 0.482551660 0.086352260 0.111571960 H12 H 0.415022630 0.174215450 0.172610550 #END data_NPL2016_Tm_CACBAK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1995 _cell_length_b 5.9865 _cell_length_c 25.562 _cell_angle_alpha 90.0 _cell_angle_beta 100.3593 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.363324950 0.863892350 0.983981550 O2 O 0.360971600 0.696790040 1.074948120 C1 C 0.382593730 1.254972160 0.970836650 C2 C 0.373729340 1.052371190 1.004880740 C3 C 0.376599800 1.084027160 1.060942370 C4 C 0.370919140 0.903946660 1.093779840 C5 C 0.376422820 0.929513360 1.150709190 C6 C 0.363621790 0.757876730 1.182681460 C7 C 0.373726720 0.762215960 1.240478180 C8 C 0.412280190 0.945062720 1.271639420 C9 C 0.420585470 0.940363790 1.326530930 C10 C 0.390893960 0.752975090 1.351717500 C11 C 0.353098730 0.569841760 1.321477580 C12 C 0.344911350 0.574406430 1.266479850 H1 H 0.357113450 0.711837180 1.035515600 H2 H 0.387328150 1.201927140 0.930652520 H3 H 0.445620450 1.353675900 0.987565510 H4 H 0.319900670 1.362623130 0.969513300 H5 H 0.385080090 1.249844640 1.077884930 H6 H 0.391792790 1.096685570 1.166160280 H7 H 0.345677230 0.597127610 1.163855160 H8 H 0.436932740 1.090471640 1.252789110 H9 H 0.450774280 1.082578330 1.349950050 H10 H 0.397705790 0.749773610 1.394619400 H11 H 0.330218690 0.423367950 1.340736440 H12 H 0.315672520 0.431498970 1.242961030 O3 O 0.157501460 0.374881610 0.011889700 O4 O 0.158154990 0.198758740 0.101709140 C13 C 0.109816040 0.750883710 -0.007985530 C14 C 0.129949450 0.553665660 0.029239120 C15 C 0.116821940 0.576151570 0.083379190 C16 C 0.131918160 0.396350810 0.117656450 C17 C 0.118538810 0.412547310 0.172461200 C18 C 0.136829570 0.241746340 0.207015990 C19 C 0.129301940 0.242772200 0.263165580 C20 C 0.090026600 0.421677720 0.287668220 C21 C 0.085137550 0.414368730 0.341342600 C22 C 0.119125510 0.228297840 0.371911480 C23 C 0.157754960 0.049107670 0.348216160 C24 C 0.162487380 0.056240030 0.294397770 H13 H 0.166604290 0.221181340 0.063797820 H14 H 0.175103510 0.793955420 -0.022770730 H15 H 0.084594590 0.896903750 0.010941180 H16 H 0.056249490 0.702440410 -0.042351510 H17 H 0.094424880 0.733880410 0.097634620 H18 H 0.095049810 0.573879120 0.184405820 H19 H 0.161828210 0.087081160 0.192049520 H20 H 0.062669250 0.566719630 0.264488100 H21 H 0.054511270 0.553726370 0.359554920 H22 H 0.115143100 0.223219330 0.413832580 H23 H 0.184035910 -0.096274840 0.371618630 H24 H 0.192484820 -0.083530520 0.275958500 #END data_NPL2016_Tm_CACDAM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.7882 _cell_length_b 10.8128 _cell_length_c 8.4002 _cell_angle_alpha 112.6174 _cell_angle_beta 113.1147 _cell_angle_gamma 66.0286 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.018275820 0.518903190 0.298984800 O2 O 0.194953870 0.435348590 0.529566610 O3 O 0.486131760 0.320008310 0.529458490 O4 O 0.702365560 0.254776160 0.368703500 C1 C 0.281093650 0.423107230 0.293823560 C2 C 0.436515970 0.355085970 0.373662960 C3 C 0.552483170 0.320696330 0.291349050 C4 C 0.512328610 0.352731600 0.131215420 C5 C 0.357196390 0.419637570 0.050991050 C6 C 0.242298250 0.454721360 0.130830580 C7 C 0.164944470 0.458438240 0.385674340 H1 H -0.050152560 0.534712260 0.366944000 H2 H 0.395438360 0.354688020 0.575625110 H3 H 0.708477980 0.247059140 0.482312820 H4 H 0.603715280 0.324891160 0.070434220 H5 H 0.327916100 0.443865250 -0.074262330 H6 H 0.122213730 0.506664830 0.070658440 O5 O 0.131958900 0.114939630 0.677330750 O6 O -0.104542440 0.199545340 0.720131880 O7 O -0.129268550 0.232629460 1.033394750 O8 O 0.008824010 0.183717160 1.356440670 C8 C 0.114223880 0.115490780 0.950254140 C9 C 0.024789870 0.163214760 1.070245770 C10 C 0.094969500 0.135602330 1.239724160 C11 C 0.252296440 0.064264710 1.288460460 C12 C 0.341890570 0.018489020 1.169794740 C13 C 0.274230660 0.043870880 1.002427460 C14 C 0.036181160 0.146475670 0.775356680 H7 H 0.069241390 0.142728780 0.567526120 H8 H -0.165465290 0.235070580 0.907418530 H9 H -0.099983230 0.212777360 1.291688910 H10 H 0.303519220 0.044872150 1.419935810 H11 H 0.464771250 -0.037090190 1.210184740 H12 H 0.341875430 0.009080000 0.909408790 #END data_NPL2016_Tm_CACDAM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.4058 _cell_length_b 5.738 _cell_length_c 23.0315 _cell_angle_alpha 90.0 _cell_angle_beta 104.6324 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.953529220 0.195271140 0.064677170 O2 O 0.795369210 -0.146860560 0.025661160 O3 O 0.453838290 -0.360584530 0.068520510 O4 O 0.204086080 -0.385899410 0.154377460 C1 C 0.666322410 -0.000490420 0.110171630 C2 C 0.400720350 -0.035973830 0.199206680 C3 C 0.698348560 0.170201830 0.155364820 C4 C 0.500641570 -0.189191790 0.110151670 C5 C 0.365649640 -0.204543250 0.154857350 C6 C 0.806559840 0.005663670 0.063518560 C7 C 0.566273090 0.151864940 0.199277620 H1 H 0.296423280 -0.053080900 0.233421800 H2 H 0.590872410 0.282402560 0.234213120 H3 H 0.827402850 0.313726670 0.154986520 H4 H 0.573762680 -0.337918130 0.043237460 H5 H 0.219152280 -0.492798920 0.123032260 H6 H 1.035567170 0.179807830 0.032061380 #END data_NPL2016_Tm_CARBTC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3986 _cell_length_b 6.0158 _cell_length_c 9.5157 _cell_angle_alpha 90.0 _cell_angle_beta 104.0119 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.407023560 0.060490590 0.305099070 Cl2 Cl 0.100455880 -0.074043590 0.202501510 Cl3 Cl 0.199146160 0.350135190 0.109994290 Cl4 Cl 0.292319900 -0.066880340 0.002352290 C1 C 0.249736910 0.067386160 0.155014190 #END data_NPL2016_Tm_CARBTC07 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.5889 _cell_length_b 11.4857 _cell_length_c 20.1431 _cell_angle_alpha 90.0 _cell_angle_beta 112.0675 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.340782090 0.790833210 0.798400260 Cl2 Cl 0.266251870 0.762602040 0.895517220 Cl3 Cl 0.418271960 0.733503950 0.948970170 Cl4 Cl 0.326886370 0.559802570 0.852506070 C1 C 0.338037200 0.711584960 0.873811120 Cl5 Cl 0.458076450 0.845970550 0.641912720 Cl6 Cl 0.386379760 1.016626270 0.697921870 Cl7 Cl 0.306188890 0.833068440 0.601061360 Cl8 Cl 0.367646140 1.021886070 0.546801300 C2 C 0.379552450 0.929300220 0.622020430 Cl9 Cl 0.205883260 0.599921650 0.644527880 Cl10 Cl 0.129472430 0.765564650 0.698245500 Cl11 Cl 0.053514740 0.583285700 0.597694770 Cl12 Cl 0.116644780 0.776504000 0.548889830 C3 C 0.126365060 0.681267930 0.622392120 Cl13 Cl 0.099526640 1.037237350 0.801960450 Cl14 Cl 0.171975560 0.983982230 0.953968400 Cl15 Cl 0.020585640 1.022280410 0.895697290 Cl16 Cl 0.078794530 0.811557900 0.858138440 C4 C 0.092715380 0.963691750 0.877417760 #END data_NPL2016_Tm_CARWID # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.7929 _cell_length_b 5.1958 _cell_length_c 17.3022 _cell_angle_alpha 90.0 _cell_angle_beta 101.8834 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.985671430 0.714441940 0.570913360 O2 O 0.540139550 0.450512850 0.399959590 N1 N 0.849127330 0.532209150 0.494470410 N2 N 0.686749970 0.652789760 0.497025930 C1 C 0.895840570 0.706706720 0.552037810 C2 C 0.825744050 0.867894840 0.583243010 C3 C 0.860129600 1.053413630 0.641012250 C4 C 0.793354720 1.205721840 0.669868580 C5 C 0.691305700 1.173381250 0.641010050 C6 C 0.656360710 0.990693210 0.583925940 C7 C 0.723264370 0.834444950 0.554004450 C8 C 0.748517930 0.507418750 0.468599830 C9 C 0.710309330 0.313952650 0.408302700 C10 C 0.606618220 0.296664390 0.377222460 C11 C 0.571104430 0.111940060 0.319115200 C12 C 0.635225250 -0.054204840 0.292458020 C13 C 0.737270520 -0.041541590 0.323107770 C14 C 0.773279990 0.140156430 0.380089000 H1 H 0.577658170 0.561368040 0.442949080 H2 H 0.895334290 0.424422600 0.469579640 H3 H 0.939364330 1.072924250 0.661818760 H4 H 0.819585560 1.349542900 0.714595090 H5 H 0.639119840 1.292926510 0.663712580 H6 H 0.577749940 0.964241590 0.561363380 H7 H 0.491911220 0.104848560 0.296419300 H8 H 0.606026050 -0.195714820 0.247673810 H9 H 0.787580430 -0.172789610 0.302747160 H10 H 0.852431350 0.143405290 0.403534450 #END data_NPL2016_Tm_CARWID01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.4165 _cell_length_b 5.0664 _cell_length_c 17.3689 _cell_angle_alpha 90.0 _cell_angle_beta 119.0244 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.001156130 0.257956960 0.439423290 O2 O -0.223595190 0.125665210 0.327463230 N1 N -0.069966590 0.137763190 0.433985550 N2 N -0.145095290 0.333971510 0.342049020 C1 C -0.042405590 0.293352960 0.407625670 C2 C -0.071802500 0.487663760 0.340246110 C3 C -0.050042000 0.658020160 0.306084330 C4 C -0.078193000 0.839052130 0.241745110 C5 C -0.128524800 0.850822830 0.210949750 C6 C -0.150480400 0.683573370 0.244165870 C7 C -0.122380860 0.498606490 0.309593000 C8 C -0.119209370 0.160597780 0.402659050 C9 C -0.142942860 -0.017579480 0.436725700 C10 C -0.194629810 -0.031013010 0.394374500 C11 C -0.216878570 -0.213563030 0.424354610 C12 C -0.189251570 -0.375955830 0.495246760 C13 C -0.138380110 -0.360867370 0.538804930 C14 C -0.115997790 -0.184243290 0.509244270 H1 H -0.051051820 -0.006722420 0.477178550 H2 H -0.011132730 0.642896440 0.331335790 H3 H -0.061517790 0.971460590 0.215139970 H4 H -0.150512510 0.992825400 0.160530440 H5 H -0.189272360 0.691625130 0.220943250 H6 H -0.202076920 0.243331300 0.315543090 H7 H -0.256266460 -0.220169240 0.390363620 H8 H -0.207251310 -0.514516580 0.517527550 H9 H -0.116719130 -0.485355810 0.595105570 H10 H -0.076606790 -0.172737020 0.544815490 #END data_NPL2016_Tm_CASHOT02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.9458 _cell_length_b 5.5223 _cell_length_c 13.7589 _cell_angle_alpha 90.0 _cell_angle_beta 97.1322 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.746297940 0.475738290 0.345593290 S2 S 0.948933440 0.269519540 0.385397080 N1 N 0.878857990 0.659342450 0.469837000 C1 C 0.866798500 0.472181900 0.406122260 C2 C 0.792520170 0.780840690 0.495014010 C3 C 0.719213420 0.765587580 0.402767910 H1 H 0.941286900 0.667674590 0.515524140 H2 H 0.808963500 0.968421600 0.515839200 H3 H 0.764819220 0.688394990 0.556386290 H4 H 0.729230470 0.912037550 0.351864040 H5 H 0.644995710 0.765308270 0.419569370 S3 S 0.343204530 0.506173780 0.244772660 S4 S 0.387047580 0.728281490 0.446944880 N2 N 0.471250160 0.337773710 0.377601880 C4 C 0.406446900 0.520598020 0.365230540 C5 C 0.493810660 0.209284040 0.290781100 C6 C 0.401055430 0.217351420 0.218588010 H6 H 0.517442550 0.334986810 0.440196440 H7 H 0.515427370 0.023381370 0.309428870 H8 H 0.553033140 0.299856940 0.259638840 H9 H 0.352377970 0.069485720 0.231399220 H10 H 0.415682900 0.214207600 0.142732420 #END data_NPL2016_Tm_CASHOT03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.7135 _cell_length_b 6.5657 _cell_length_c 8.1306 _cell_angle_alpha 78.8949 _cell_angle_beta 68.8918 _cell_angle_gamma 73.7323 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.644897330 0.271100190 0.391741480 S2 S 1.160595230 0.055702100 0.146976890 N1 N 0.832930200 -0.149445360 0.367232250 C1 C 0.857707150 0.053922810 0.314396430 C2 C 1.260742350 -0.237543660 0.164906390 C3 C 1.010721810 -0.315422620 0.256863120 H1 H 1.361101070 -0.290394300 0.033292910 H2 H 1.389559190 -0.289226040 0.244049640 H3 H 0.931621420 -0.336524400 0.158363430 H4 H 1.043207840 -0.466722720 0.338259490 H5 H 0.659057160 -0.171122730 0.449779520 #END data_NPL2016_Tm_CAWDUZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 15.8282 _cell_length_b 9.5604 _cell_length_c 6.6831 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.882820340 0.041420350 0.094304140 O2 O 1.116872550 -0.043144940 0.902954860 C1 C 0.844589570 0.054133870 0.289916590 C2 C 0.797418300 -0.086894820 0.302701320 C3 C 0.846241970 -0.177727220 0.206166750 C4 C 0.922759210 -0.091943950 0.131891400 C5 C 0.974718990 -0.054457030 0.318558730 C6 C 1.052756810 -0.096970580 0.391873790 C7 C 0.923644870 0.040528450 0.421792790 C8 C 1.155300890 -0.054683340 0.707507810 C9 C 1.202879150 0.086134030 0.697623130 C10 C 1.153817220 0.176620830 0.794160210 C11 C 1.076984340 0.090608090 0.865986070 C12 C 1.025425370 0.054278410 0.678385660 C13 C 0.947464680 0.097024100 0.604863040 C14 C 1.076639420 -0.040275550 0.574779780 H1 H 0.807721720 0.149573500 0.302251350 H2 H 0.740231280 -0.105571360 0.386700620 H3 H 0.838950730 -0.289495340 0.190291040 H4 H 0.956542870 -0.129354740 0.000949180 H5 H 1.092434440 -0.170546840 0.311650330 H6 H 1.192109800 -0.150147180 0.694287520 H7 H 1.260407700 0.105033130 0.615045540 H8 H 1.161229070 0.288237030 0.811789640 H9 H 1.042895580 0.127362770 0.996873220 H10 H 0.907712250 0.170388290 0.685277620 #END data_NPL2016_Tm_CAWDUZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.4888 _cell_length_b 7.5103 _cell_length_c 12.5958 _cell_angle_alpha 90.0 _cell_angle_beta 101.099 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.389223880 0.189195640 0.115526770 O2 O -0.387379200 0.810984440 -0.113977260 C1 C 0.127452230 0.173316790 0.116988980 C2 C 0.125533920 0.227399760 0.235079580 C3 C 0.304508010 0.348225100 0.259813900 C4 C 0.414564600 0.369482380 0.156522650 C5 C 0.215349570 0.461814940 0.072101400 C6 C 0.028233180 0.334018950 0.046332760 C7 C 0.193405630 0.630848040 0.026366730 C8 C -0.125911540 0.826496760 -0.116369940 C9 C -0.126986260 0.772965120 -0.234818590 C10 C -0.306091000 0.652117900 -0.258994760 C11 C -0.413993960 0.630849830 -0.155194290 C12 C -0.213951130 0.538000840 -0.071423440 C13 C -0.026323530 0.665527770 -0.046046680 C14 C -0.191673580 0.368797780 -0.025960290 H1 H 0.057218980 0.042343820 0.090216940 H2 H -0.006667660 0.181743290 0.282422130 H3 H 0.355311430 0.427009460 0.332437920 H4 H 0.604625470 0.416369850 0.165440940 H5 H 0.338834870 0.729932270 0.046244980 H6 H -0.054878040 0.957291660 -0.089631110 H7 H 0.004027420 0.818688810 -0.282733200 H8 H -0.358468380 0.573615070 -0.331646720 H9 H -0.604064370 0.584248580 -0.163493580 H10 H -0.337178020 0.269753040 -0.045767970 #END data_NPL2016_Tm_CEBGOF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.0598 _cell_length_b 17.519 _cell_length_c 12.8341 _cell_angle_alpha 90.0 _cell_angle_beta 129.0753 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.328343060 1.151976130 0.023148700 O2 O 0.464918870 1.170533630 0.246543410 O3 O 0.186006100 0.885244430 0.238885650 C1 C 0.326497640 1.068191890 0.168643670 C2 C 0.222793060 1.028397450 0.062712070 C3 C 0.176964740 0.967444510 0.087451910 C4 C 0.234657050 0.945447830 0.219824670 C5 C 0.338181070 0.984783030 0.326350950 C6 C 0.383525350 1.045873400 0.300632060 C7 C 0.370701070 1.133166270 0.135627960 C8 C 0.513549560 1.233644820 0.221946450 H1 H 0.238819870 0.872412740 0.332854330 H2 H 0.179583970 1.046268340 -0.039016730 H3 H 0.097016610 0.936097860 0.006542680 H4 H 0.382715380 0.967608020 0.429020440 H5 H 0.463376730 1.076611950 0.382731710 H6 H 0.548172080 1.214408590 0.170546610 H7 H 0.587480800 1.256596630 0.320412570 H8 H 0.442980510 1.276714950 0.160288970 O4 O 0.247717660 1.182836290 0.418524650 O5 O 0.108222510 1.161208290 0.196336030 O6 O 0.371062570 1.448857640 0.182852600 C9 C 0.242711750 1.265078170 0.266722420 C10 C 0.344233090 1.307675720 0.369561590 C11 C 0.385962330 1.368907290 0.340277020 C12 C 0.326371500 1.388307310 0.206383820 C13 C 0.224980490 1.346175280 0.102906590 C14 C 0.183659380 1.284882200 0.133180250 C15 C 0.202636750 1.200126980 0.304590040 C16 C 0.061470300 1.099254760 0.225544110 H9 H 0.316865500 1.460215250 0.088290630 H10 H 0.389001500 1.291753850 0.472530040 H11 H 0.464123570 1.402442510 0.418752160 H12 H 0.178970210 1.361351390 -0.000945050 H13 H 0.105404480 1.252029630 0.053479010 H14 H 0.133231730 1.057371250 0.290305700 H15 H -0.011869450 1.074191360 0.128844350 H16 H 0.026371430 1.120269350 0.275579190 O7 O 0.223684460 0.514191600 0.403391430 O8 O 0.097069330 0.491938480 0.180742670 O9 O 0.382005600 0.776613420 0.197454870 C17 C 0.234073240 0.595310050 0.261288420 C18 C 0.333427370 0.637197580 0.368587490 C19 C 0.381736740 0.697614960 0.345976820 C20 C 0.331109580 0.716868320 0.214448950 C21 C 0.231958560 0.675434800 0.106570730 C22 C 0.183998130 0.614955970 0.130140810 C23 C 0.186901040 0.531066040 0.292117340 C24 C 0.046918640 0.428711760 0.203093600 H17 H 0.331626110 0.788883080 0.103387400 H18 H 0.371192090 0.621416000 0.469619360 H19 H 0.458287480 0.730616720 0.427935620 H20 H 0.192961660 0.690472230 0.004577780 H21 H 0.107510550 0.582607330 0.047030890 H22 H 0.119642810 0.390480660 0.279189560 H23 H -0.014587670 0.399932000 0.106747510 H24 H -0.003353480 0.448981060 0.236517970 #END data_NPL2016_Tm_CEBGOF03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.1011 _cell_length_b 15.3414 _cell_length_c 10.2984 _cell_angle_alpha 90.0 _cell_angle_beta 99.8115 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.184587210 0.434250480 0.632508830 O2 O 0.688081690 0.098012820 0.420303190 O3 O 0.003087740 0.332373710 0.747299460 C1 C 0.144246370 0.351080290 0.668256690 C2 C 0.292177280 0.287392430 0.600295910 C3 C 0.260918200 0.198566840 0.625081160 C4 C 0.594363140 0.250376050 0.451820690 C5 C 0.459901410 0.312622170 0.512969650 C6 C 0.561904500 0.161911480 0.477432600 C7 C 0.055867250 0.499777290 0.698883680 C8 C 0.394052820 0.136081600 0.564489950 H1 H 0.130299000 0.179938940 0.692880210 H2 H 0.724713090 0.270246520 0.384142240 H3 H 0.484340400 0.381125540 0.493386250 H4 H -0.159621450 0.491453820 0.677943750 H5 H 0.112671340 0.561776390 0.660596920 H6 H 0.122638990 0.495976000 0.805163650 H7 H 0.371677220 0.067216100 0.582742330 H8 H 0.798521800 0.124282750 0.363991460 #END data_NPL2016_Tm_CEBKEZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 27.6293 _cell_length_b 11.7663 _cell_length_c 8.3177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.344929240 0.970602680 0.588757900 N1 N 0.425244700 1.088487100 0.594272990 N2 N 0.618578180 1.091311630 0.809089560 C1 C 0.405303250 1.159137820 0.496100460 C2 C 0.355618110 1.146443450 0.443846120 C3 C 0.327639270 1.050286370 0.489150960 C4 C 0.280408830 1.039085950 0.430376120 C5 C 0.261040460 1.120981470 0.329285290 C6 C 0.288161600 1.216166080 0.283701680 C7 C 0.334973000 1.227604200 0.340524880 C8 C 0.473835790 1.094583270 0.642169180 C9 C 0.507731520 1.174880000 0.588552680 C10 C 0.554913420 1.174408300 0.644218100 C11 C 0.571052710 1.092654040 0.756665780 C12 C 0.536731220 1.012771160 0.811375090 C13 C 0.489635720 1.014124890 0.754477510 C14 C 0.632494890 1.016070750 0.939439650 C15 C 0.648894350 1.190140310 0.779906290 H1 H 0.378788710 0.993533790 0.614290220 H2 H 0.424746910 1.232477020 0.447257310 H3 H 0.259743260 0.965189740 0.466576150 H4 H 0.224362770 1.110837300 0.285249670 H5 H 0.272764530 1.279698720 0.204632320 H6 H 0.356688210 1.300417090 0.305639270 H7 H 0.497581780 1.239006860 0.501427010 H8 H 0.579642450 1.237922400 0.598846690 H9 H 0.546637710 0.949492660 0.899521990 H10 H 0.463754250 0.952200610 0.798163680 H11 H 0.616490290 1.040386020 1.055603000 H12 H 0.671749660 1.017567880 0.951711400 H13 H 0.622006560 0.928598430 0.912952280 H14 H 0.683770910 1.177312270 0.838062450 H15 H 0.632926700 1.268703270 0.827784490 H16 H 0.655480360 1.202271350 0.651354410 #END data_NPL2016_Tm_CEBKEZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 25.1623 _cell_length_b 8.6226 _cell_length_c 6.3384 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.398262590 0.066173910 0.548969850 N1 N 0.320598810 0.131061430 0.289354720 N2 N 0.129990450 0.467216070 0.193587580 C1 C 0.418017700 -0.023425810 0.395325920 C2 C 0.465018380 -0.105776150 0.432791800 C3 C 0.486822580 -0.198591180 0.276580210 C4 C 0.462321260 -0.212638360 0.079210830 C5 C 0.415550880 -0.132932220 0.041550110 C6 C 0.392284210 -0.038329780 0.196745650 C7 C 0.343060180 0.042181490 0.152293400 C8 C 0.273132780 0.211894330 0.252676640 C9 C 0.253604970 0.302937490 0.418249430 C10 C 0.207203500 0.388091000 0.399314100 C11 C 0.177259740 0.385618020 0.211156030 C12 C 0.197554360 0.295704620 0.043019530 C13 C 0.243976930 0.211054030 0.064041210 C14 C 0.118321800 0.586565140 0.348917040 C15 C 0.105231600 0.485360010 -0.011909530 H1 H 0.364321730 0.109794850 0.493884250 H2 H 0.483678860 -0.093836370 0.585882830 H3 H 0.523340250 -0.261074580 0.308451620 H4 H 0.479696430 -0.285115410 -0.042038960 H5 H 0.395817870 -0.142967120 -0.110113520 H6 H 0.326240220 0.022906860 -0.004802370 H7 H 0.275926320 0.306120460 0.564392270 H8 H 0.194190520 0.456499940 0.532396040 H9 H 0.177127610 0.292350240 -0.106816980 H10 H 0.257579580 0.144664780 -0.070594380 H11 H 0.149401470 0.675984950 0.356846200 H12 H 0.080848780 0.642099400 0.307947320 H13 H 0.113786420 0.536370750 0.506261380 H14 H 0.101427340 0.373476280 -0.090690020 H15 H 0.127609390 0.563254270 -0.117059840 H16 H 0.065364070 0.532253410 0.008956230 #END data_NPL2016_Tm_CELHIL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.2296 _cell_length_b 9.8877 _cell_length_c 10.3689 _cell_angle_alpha 93.1269 _cell_angle_beta 98.918 _cell_angle_gamma 102.0803 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.196451440 0.323334220 0.261410420 O2 O 0.799581590 0.676327810 -0.258763760 N1 N 0.631240880 0.310503560 0.294403440 N2 N 0.363395850 0.686254600 -0.296282190 C1 C 0.463551520 0.429359160 0.112445110 C2 C 0.706907350 0.517260470 0.104903100 C3 C 0.253681390 0.413280400 0.007654160 C4 C 0.415268290 0.350475180 0.229358260 C5 C 0.620441510 0.230810210 0.407954970 C6 C 0.826972490 0.302632580 0.526970430 C7 C 0.811371480 0.219274660 0.644201800 C8 C 0.950500770 0.113602470 0.662187970 C9 C 0.927544000 0.032733740 0.767339170 C10 C 0.763985990 0.056353570 0.856208780 C11 C 0.623843600 0.161156590 0.839137630 C12 C 0.647310070 0.241702670 0.733802140 C13 C 0.529411730 0.572332940 -0.110146970 C14 C 0.286770660 0.483464170 -0.103079150 C15 C 0.739931610 0.587470760 -0.005821290 C16 C 0.579398450 0.648754920 -0.228303990 C17 C 0.379769380 0.766172760 -0.409564900 C18 C 0.175689370 0.695262640 -0.529776970 C19 C 0.192737470 0.780255210 -0.645870680 C20 C 0.051743600 0.885206270 -0.663551890 C21 C 0.075847420 0.967571670 -0.767595260 C22 C 0.242438400 0.946199000 -0.855645270 C23 C 0.384435790 0.842125940 -0.838874140 C24 C 0.359794590 0.760071440 -0.734647380 H1 H 0.796278330 0.321967590 0.253542890 H2 H 0.869768690 0.533304340 0.186725200 H3 H 0.066277440 0.345246060 0.014998800 H4 H 0.650301250 0.126578800 0.383971950 H5 H 0.420375740 0.219312110 0.429983050 H6 H 1.025967250 0.317163820 0.501508970 H7 H 0.792505070 0.405943250 0.549616230 H8 H 1.079154320 0.095101260 0.593564840 H9 H 1.037774530 -0.048413690 0.780087410 H10 H 0.746239390 -0.006284880 0.938286260 H11 H 0.496430260 0.180341790 0.907972940 H12 H 0.537546860 0.323134410 0.720829290 H13 H 0.195751380 0.674725890 -0.257596640 H14 H 0.124465570 0.466624130 -0.185236740 H15 H 0.927802140 0.654818270 -0.013556450 H16 H 0.350821300 0.870703810 -0.386029910 H17 H 0.580919390 0.776880080 -0.429852780 H18 H -0.024167970 0.679836450 -0.505258240 H19 H 0.211201300 0.592350280 -0.553215500 H20 H -0.079248560 0.901964360 -0.595565510 H21 H -0.035854190 1.048129540 -0.780127160 H22 H 0.261092170 1.010007640 -0.936861810 H23 H 0.514204280 0.824682910 -0.907081660 H24 H 0.470973070 0.679198010 -0.721916520 #END data_NPL2016_Tm_CELHIL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 19.8182 _cell_length_b 5.161 _cell_length_c 10.3153 _cell_angle_alpha 90.0 _cell_angle_beta 98.1053 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.162764250 0.575803820 0.228450120 N2 N -0.162450560 0.427755330 -0.222752650 O1 O 0.147097020 0.148989050 0.176224900 O2 O -0.146810940 0.853599820 -0.168432740 C1 C 0.060911350 0.443806920 0.084897420 C2 C 0.020934040 0.654274840 0.113085510 C3 C 0.039250600 0.290486570 -0.024571710 C4 C 0.126942100 0.372615650 0.167413000 C5 C 0.231810690 0.544503830 0.296333740 C6 C 0.243025160 0.696429480 0.425655100 C7 C 0.311064570 0.633022100 0.504392810 C8 C 0.369570180 0.772098510 0.486707580 C9 C 0.432799590 0.706981610 0.555743870 C10 C 0.438407270 0.500712070 0.643626960 C11 C 0.380459280 0.360246220 0.661862040 C12 C 0.317376630 0.425910940 0.592564390 C13 C -0.061531460 0.556057620 -0.075977180 C14 C -0.021262760 0.346958180 -0.104785880 C15 C -0.039550630 0.710858590 0.032786140 C16 C -0.126933290 0.629576870 -0.159964470 C17 C -0.230519630 0.461406930 -0.294704150 C18 C -0.239358140 0.313702690 -0.425284840 C19 C -0.307597690 0.369761740 -0.505044330 C20 C -0.364950250 0.221993330 -0.489183980 C21 C -0.428456140 0.279957650 -0.559164150 C22 C -0.435510350 0.487674550 -0.646194970 C23 C -0.378732390 0.636726880 -0.662622980 C24 C -0.315361300 0.578189650 -0.592365380 H1 H 0.148029300 0.756035610 0.199229970 H2 H 0.036257920 0.771311400 0.199478920 H3 H 0.070589390 0.127814200 -0.044949200 H4 H 0.269248440 0.604250530 0.233466880 H5 H 0.238968150 0.337810860 0.314819900 H6 H 0.201829720 0.647287300 0.481516790 H7 H 0.239456280 0.904734370 0.405552210 H8 H 0.365455250 0.933770990 0.418760480 H9 H 0.477615690 0.817610980 0.541170340 H10 H 0.487540710 0.450007270 0.697678600 H11 H 0.384374620 0.199680580 0.730254210 H12 H 0.272400370 0.315787650 0.607039490 H13 H -0.148017440 0.245794320 -0.196346630 H14 H -0.036393300 0.230745700 -0.191550830 H15 H -0.070714150 0.874367830 0.052707510 H16 H -0.269256310 0.398755500 -0.235318430 H17 H -0.237439010 0.668640060 -0.311664330 H18 H -0.198198880 0.370962440 -0.479604920 H19 H -0.233965740 0.105257840 -0.406611950 H20 H -0.359689650 0.059158700 -0.421926950 H21 H -0.472352430 0.162642670 -0.546014710 H22 H -0.484858730 0.532846060 -0.700987410 H23 H -0.383777530 0.798454330 -0.730346700 H24 H -0.271298940 0.694984680 -0.605445030 #END data_NPL2016_Tm_CIDXUI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2313 _cell_length_b 9.6877 _cell_length_c 15.5999 _cell_angle_alpha 90.0 _cell_angle_beta 120.4062 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.539899810 0.407834450 0.635108490 N2 N 0.373215430 0.204054990 0.570438140 N3 N 1.063933250 0.408826110 0.922650020 C1 C 0.408437690 0.336382630 0.566582370 C2 C 0.480083940 0.137708890 0.654771570 C3 C 0.732082660 0.130711710 0.831324880 C4 C 0.917593910 0.174312790 0.878837320 C5 C 1.130017870 0.660357040 0.916181440 C6 C 1.060946860 0.781154200 0.862869810 C7 C 0.896531820 0.784052550 0.780873010 C8 C 0.796741070 0.666570070 0.750101580 C9 C 0.863201000 0.543500860 0.802573560 C10 C 0.799894870 0.404856940 0.793362870 C11 C 0.647186140 0.339435490 0.718269510 C12 C 0.618387840 0.200389050 0.733032320 C13 C 0.926202010 0.326763220 0.867850330 C14 C 1.029811870 0.542578080 0.884869430 H1 H 0.321187520 0.392560560 0.499845390 H2 H 0.452089270 0.029814770 0.659453850 H3 H 0.720646610 0.018616020 0.822925800 H4 H 0.688656750 0.159294130 0.882689300 H5 H 0.976550440 0.121853600 0.841783690 H6 H 0.986919660 0.142940490 0.956912900 H7 H 1.175811300 0.374761850 0.977497470 H8 H 1.256887270 0.658174840 0.979372830 H9 H 1.135477270 0.874747010 0.884902220 H10 H 0.847189530 0.880107540 0.740928140 H11 H 0.670601300 0.667425510 0.686609200 #END data_NPL2016_Tm_CIDXUI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7129 _cell_length_b 12.075 _cell_length_c 15.6328 _cell_angle_alpha 90.0 _cell_angle_beta 107.281 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.145700370 0.371087650 0.272061450 N2 N 0.100104410 0.231546640 0.158798170 N3 N 0.435959450 0.352537890 0.518955230 C1 C 0.087327240 0.328006280 0.195340790 C2 C 0.180840450 0.171694720 0.205550410 C3 C 0.333597470 0.134859780 0.342273110 C4 C 0.424293340 0.201813210 0.401581700 C5 C 0.396700130 0.519921590 0.599948750 C6 C 0.323659480 0.601784680 0.593595390 C7 C 0.234199540 0.605642120 0.520695330 C8 C 0.215126750 0.527656860 0.452475020 C9 C 0.287318380 0.444072090 0.457373880 C10 C 0.293691490 0.350567170 0.401856820 C11 C 0.226644980 0.310633270 0.317737100 C12 C 0.248245070 0.206710500 0.285669890 C13 C 0.384875200 0.297298750 0.442075890 C14 C 0.377562240 0.442105610 0.531222560 H1 H 0.021923270 0.377235120 0.158765350 H2 H 0.191584590 0.092094880 0.176985450 H3 H 0.302122590 0.084598020 0.386293670 H4 H 0.359864110 0.077276420 0.299918310 H5 H 0.471475750 0.233435410 0.361172450 H6 H 0.473409040 0.148071840 0.452874680 H7 H 0.500627470 0.325763160 0.563815200 H8 H 0.465820820 0.517193800 0.656071230 H9 H 0.336131070 0.663924440 0.645750990 H10 H 0.179193850 0.671021150 0.517876770 H11 H 0.146765390 0.530151160 0.395887650 #END data_NPL2016_Tm_CIKDIK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.1756 _cell_length_b 11.6172 _cell_length_c 26.8556 _cell_angle_alpha 90.0 _cell_angle_beta 92.6292 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.612714770 0.059215110 0.088224280 O1 O 0.185525730 0.109341360 0.015722450 O2 O 0.281679520 -0.131455870 0.045796810 C1 C 0.488300150 0.198908700 0.071512550 C2 C 0.283207000 0.207565440 0.036786500 C3 C 0.180731450 0.316339390 0.022905790 C4 C 0.285859900 0.414894890 0.043120310 C5 C 0.500636190 0.410395130 0.077641530 C6 C 0.613688510 0.511979350 0.098140900 C7 C 0.823162670 0.506810230 0.131277860 C8 C 0.928669080 0.398775380 0.145170730 C9 C 0.823732300 0.298600370 0.126057790 C10 C 0.605989670 0.300624240 0.091933720 C11 C 0.344163500 -0.006748370 0.117179180 C12 C 0.226889330 -0.099299730 0.092444180 C13 C 0.028751380 -0.162233590 0.114970250 C14 C -0.050070920 -0.131769700 0.160983480 C15 C 0.063134790 -0.037243020 0.187412260 C16 C -0.019382370 -0.004928040 0.234957390 C17 C 0.092499800 0.086159280 0.260432650 C18 C 0.293649610 0.148237080 0.239031010 C19 C 0.378558950 0.118973830 0.192944960 C20 C 0.266360860 0.026026020 0.165511080 H1 H 0.020920870 0.125368850 -0.000956800 H2 H 0.420189000 -0.081625730 0.035397210 H3 H 0.019001540 0.320614470 -0.004242680 H4 H 0.206326100 0.498077480 0.032402130 H5 H 0.530963210 0.594317100 0.086963980 H6 H 0.908137760 0.585014980 0.146705550 H7 H 1.094742990 0.394807370 0.171210360 H8 H 0.907103940 0.216377970 0.136765050 H9 H -0.057515960 -0.233601300 0.094291640 H10 H -0.202327940 -0.179955560 0.178001130 H11 H -0.173551610 -0.053940550 0.250959490 H12 H 0.027537020 0.110238690 0.296777050 H13 H 0.382825510 0.219946480 0.259117080 H14 H 0.532831020 0.167558370 0.177255540 #END data_NPL2016_Tm_CIKDIK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.6763 _cell_length_b 5.6388 _cell_length_c 21.2765 _cell_angle_alpha 90.0 _cell_angle_beta 106.0118 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.704217640 0.387889740 0.949779140 O1 O 0.923809480 0.314730230 0.960733480 O2 O 0.874593070 0.666673120 1.039977680 C1 C 0.759993880 0.161719210 0.911061040 C2 C 0.864244350 0.150848300 0.921110490 C3 C 0.908400130 -0.030397240 0.891975510 C4 C 0.848434120 -0.194546180 0.851825610 C5 C 0.741263140 -0.187550040 0.838845190 C6 C 0.678353650 -0.355659590 0.797017070 C7 C 0.574521250 -0.347992410 0.784766490 C8 C 0.529428690 -0.169950450 0.814188440 C9 C 0.588178400 -0.004339580 0.855017540 C10 C 0.695866550 -0.007070740 0.868975920 C11 C 0.760505220 0.336505890 1.035382200 C12 C 0.837102990 0.488764170 1.068769880 C13 C 0.881343090 0.460332290 1.136910740 C14 C 0.850272430 0.281061460 1.170039950 C15 C 0.773467120 0.118949030 1.137623820 C16 C 0.741980390 -0.068991550 1.171615140 C17 C 0.668023610 -0.225778240 1.139696050 C18 C 0.622524210 -0.199009230 1.072016580 C19 C 0.651169710 -0.017901540 1.037608690 C20 C 0.727267400 0.146744750 1.068976870 H1 H 0.992303150 0.301763550 0.957286190 H2 H 0.838748750 0.659686000 0.993687780 H3 H 0.990600630 -0.036870020 0.901823180 H4 H 0.882773810 -0.332628460 0.829515130 H5 H 0.714227950 -0.491146230 0.774769400 H6 H 0.527132630 -0.477399770 0.752713210 H7 H 0.447389150 -0.163746470 0.804451550 H8 H 0.552534350 0.131754510 0.876929780 H9 H 0.940339280 0.583942290 1.161080050 H10 H 0.884716690 0.259770050 1.222122260 H11 H 0.777754000 -0.086900590 1.223661450 H12 H 0.644617340 -0.369280810 1.166171780 H13 H 0.564253140 -0.322744920 1.046708540 H14 H 0.615569360 -0.000270230 0.985786110 #END data_NPL2016_Tm_CINMAC06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 29.1715 _cell_length_b 4.1724 _cell_length_c 6.7294 _cell_angle_alpha 90.0 _cell_angle_beta 84.7498 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462560030 0.114358850 0.782853580 C2 C 0.437342690 0.211270720 0.612785310 C3 C 0.395151680 0.093812860 0.594513310 C4 C 0.365480370 0.159784290 0.436127070 C5 C 0.380108770 0.336821440 0.264342640 C6 C 0.350470030 0.393032860 0.118314030 C7 C 0.305590360 0.273583660 0.140096870 C8 C 0.290636390 0.096405960 0.308965830 C9 C 0.320376290 0.039532030 0.455159300 O1 O 0.504283300 0.260081290 0.775784550 O2 O 0.449306860 -0.070171850 0.914346380 H1 H 0.519728980 0.183564360 0.887872320 H2 H 0.454564150 0.377557550 0.507418210 H3 H 0.381320960 -0.068119640 0.711585760 H4 H 0.414925150 0.429197800 0.244807040 H5 H 0.362300880 0.529653420 -0.013464230 H6 H 0.282558870 0.317883050 0.025576530 H7 H 0.255889740 0.002153090 0.326642600 H8 H 0.308771610 -0.098934780 0.586590930 #END data_NPL2016_Tm_CINMAC07 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.7009 _cell_length_b 18.0255 _cell_length_c 8.0391 _cell_angle_alpha 90.0 _cell_angle_beta 98.7497 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.267019580 0.054619340 0.592920730 O2 O -0.041253800 0.006707960 0.701397690 C1 C 0.526149570 0.118969940 1.223337860 C2 C 0.655440210 0.147100080 1.369853140 C3 C 0.863775950 0.187072210 1.364052460 C4 C 0.941976300 0.198595010 1.210310170 C5 C 0.812497240 0.170327520 1.063461870 C6 C 0.602459670 0.130206470 1.067108630 C7 C 0.473672370 0.102013130 0.908704920 C8 C 0.267186920 0.064945070 0.886664730 C9 C 0.146359840 0.039292060 0.722206070 H1 H 0.181833460 0.032087630 0.492413180 H2 H 0.365145110 0.087972260 1.230093130 H3 H 0.594200270 0.137908990 1.489363450 H4 H 0.964171610 0.208946230 1.478862510 H5 H 1.103621480 0.229507530 1.204761870 H6 H 0.873534350 0.179269970 0.943685940 H7 H 0.555477700 0.112991170 0.797780400 H8 H 0.171334380 0.051862370 0.989260080 #END data_NPL2016_Tm_CIZDUK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2794 _cell_length_b 8.6401 _cell_length_c 16.5358 _cell_angle_alpha 90.0 _cell_angle_beta 108.0081 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.368627630 0.226456960 0.364836160 N2 N 0.283846080 0.002965690 0.175406240 N3 N 0.331223150 -0.084855090 0.126501160 C1 C 0.293695120 0.149539920 0.297997600 C2 C 0.163259920 0.152744990 0.278060900 C3 C 0.110573870 0.239751550 0.328379110 C4 C 0.188341790 0.320519250 0.397630740 C5 C 0.316339350 0.309224460 0.412903140 C6 C 0.355422040 0.059436850 0.246300900 C7 C 0.493589090 0.042556420 0.275949210 C8 C 0.564036260 0.087967970 0.223543130 C9 C 0.692850740 0.067914870 0.249675850 C10 C 0.752818730 0.001235480 0.328325750 C11 C 0.683490320 -0.044170970 0.380950390 C12 C 0.555038410 -0.023306760 0.355137380 C13 C 0.254591860 -0.155508200 0.053207330 C14 C 0.124461150 -0.151636730 0.031766240 C15 C 0.052525130 -0.225172900 -0.041776550 C16 C 0.107826980 -0.304122810 -0.094285190 C17 C 0.237423370 -0.308555700 -0.072315630 C18 C 0.310680590 -0.234847610 0.000699330 H1 H 0.424219200 -0.106168730 0.145293830 H2 H 0.106777990 0.087820150 0.223987870 H3 H 0.010154880 0.244323730 0.314225550 H4 H 0.150957400 0.389649700 0.438698400 H5 H 0.380513800 0.369583720 0.466309640 H6 H 0.517900880 0.142372670 0.162864170 H7 H 0.746185390 0.105142050 0.208759990 H8 H 0.853035430 -0.014606310 0.348755630 H9 H 0.729826570 -0.095337310 0.442471780 H10 H 0.501569430 -0.056842600 0.396510190 H11 H 0.081968270 -0.090637780 0.072728440 H12 H -0.048197100 -0.221225780 -0.057969630 H13 H 0.050879030 -0.361393160 -0.151342780 H14 H 0.282064420 -0.369497220 -0.112343000 H15 H 0.411557880 -0.238088980 0.017357200 #END data_NPL2016_Tm_CIZDUK02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.2203 _cell_length_b 8.2129 _cell_length_c 15.5888 _cell_angle_alpha 90.0 _cell_angle_beta 101.7155 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.287573960 0.226282020 0.429695800 N2 N 0.073550140 0.017246330 0.283463530 N3 N 0.050208540 -0.063741870 0.207658310 C1 C 0.190272710 0.148388490 0.402344080 C2 C 0.106914690 0.144681880 0.452510520 C3 C 0.125265160 0.226014770 0.531940090 C4 C 0.226146410 0.307945580 0.560171240 C5 C 0.304196220 0.303414010 0.506599250 C6 C 0.174386380 0.065356420 0.316221660 C7 C 0.270426700 0.049927560 0.271394020 C8 C 0.259496670 0.094039490 0.183192110 C9 C 0.347963550 0.073606180 0.140239200 C10 C 0.448314000 0.006855090 0.184461340 C11 C 0.460000240 -0.037896000 0.272115700 C12 C 0.372113930 -0.016262310 0.315237520 C13 C -0.053476360 -0.138065860 0.179296340 C14 C -0.139273100 -0.125673160 0.226306320 C15 C -0.241126710 -0.201510580 0.194623120 C16 C -0.259184320 -0.290522200 0.116893900 C17 C -0.173334520 -0.302881290 0.070502280 C18 C -0.071176130 -0.227345110 0.101102520 H1 H 0.113424270 -0.094627200 0.177466190 H2 H 0.030351920 0.078774530 0.428280880 H3 H 0.062110690 0.225149610 0.571748990 H4 H 0.243973890 0.372728750 0.621947590 H5 H 0.384155420 0.364790730 0.526063210 H6 H 0.182465730 0.149269440 0.148758280 H7 H 0.338399420 0.110455620 0.072359230 H8 H 0.517142640 -0.009570410 0.151066600 H9 H 0.538091620 -0.089313330 0.307070580 H10 H 0.381996300 -0.049501010 0.383501780 H11 H -0.124974690 -0.056431490 0.286466760 H12 H -0.307146850 -0.191087460 0.231430610 H13 H -0.338816230 -0.349383150 0.092875210 H14 H -0.185809000 -0.371725720 0.009972330 H15 H -0.004652350 -0.237131150 0.064657050 #END data_NPL2016_Tm_CLACET01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5342 _cell_length_b 20.0129 _cell_length_c 8.3394 _cell_angle_alpha 90.0 _cell_angle_beta 106.52 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.967121520 0.668953740 0.973600060 O1 O 1.314420640 0.655820740 0.622943490 O2 O 1.053803970 0.582942730 0.696372920 C1 C 1.159164810 0.635733840 0.713026170 C2 C 1.139267050 0.692082040 0.830541420 H1 H 1.327151860 0.708080090 0.901706100 H2 H 1.043483780 0.734126380 0.756123100 H3 H 1.308160950 0.622779200 0.537058410 Cl2 Cl 0.346482580 0.347727630 0.698097150 O3 O 0.665354300 0.520372610 0.812019630 O4 O 0.709765560 0.449189850 0.612933100 C3 C 0.599355020 0.466948220 0.709731360 C4 C 0.361403090 0.436105960 0.734048480 H4 H 0.350480460 0.445294610 0.860186980 H5 H 0.199018880 0.458743460 0.644522880 H6 H 0.804915150 0.542706880 0.786049050 #END data_NPL2016_Tm_CLACET02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.7659 _cell_length_b 14.03 _cell_length_c 6.6041 _cell_angle_alpha 90.0 _cell_angle_beta 107.4933 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.163330990 0.340030660 0.125903620 O1 O -0.278858360 0.408331320 -0.461146350 O2 O 0.158602890 0.462469270 -0.253729110 C1 C -0.057198070 0.415020600 -0.276916260 C2 C -0.137758650 0.355680880 -0.110279000 H1 H -0.315200830 0.391451580 -0.067906940 H2 H -0.214805660 0.285810970 -0.174991260 H3 H -0.239262170 0.453275290 -0.560469120 #END data_NPL2016_Tm_CLPHOL12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7308 _cell_length_b 15.872 _cell_length_c 8.8557 _cell_angle_alpha 90.0 _cell_angle_beta 93.2082 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.061106330 0.868379230 0.164807110 C2 C 0.165054730 0.859985880 0.051620250 C3 C 0.246461000 0.929570170 0.004979830 C4 C 0.224839880 1.007439830 0.072733400 C5 C 0.122538980 1.016502720 0.186126640 C6 C 0.040327060 0.946771710 0.231941030 O1 O -0.016835590 0.797912880 0.205160910 Cl1 Cl 0.328723500 1.095528640 0.014159270 H1 H -0.060380960 0.808817700 0.300740310 H2 H 0.180680520 0.798663320 0.001246340 H3 H 0.327016290 0.923398910 -0.082854250 H4 H 0.106736900 1.077361220 0.238012970 H5 H -0.040667650 0.953795900 0.319702380 C7 C 0.690443040 0.672214350 0.011012380 C8 C 0.616898640 0.711452660 0.127934890 C9 C 0.463887310 0.693574330 0.151088280 C10 C 0.384986880 0.636681860 0.056522550 C11 C 0.457042650 0.597408480 -0.060762110 C12 C 0.609747070 0.615184310 -0.083411010 O2 O 0.839917500 0.687603140 -0.017515990 Cl2 Cl 0.191409360 0.613934240 0.085236510 H6 H 0.883409360 0.724170580 0.060320660 H7 H 0.678698280 0.756130370 0.201433800 H8 H 0.406643310 0.723814610 0.241792980 H9 H 0.394105260 0.553214720 -0.133611330 H10 H 0.668202730 0.585314250 -0.173804280 #END data_NPL2016_Tm_CLPHOL13 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.8014 _cell_length_b 12.0633 _cell_length_c 21.2651 _cell_angle_alpha 90.0 _cell_angle_beta 98.1352 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.019273920 0.579452230 0.362443300 C2 C -0.057637510 0.693999110 0.364223590 C3 C 0.067389150 0.762802810 0.323711070 C4 C 0.231958050 0.716557560 0.281856390 C5 C 0.272902010 0.602490330 0.279923280 C6 C 0.147129930 0.534002600 0.320206530 O1 O -0.134450550 0.508090270 0.401420970 Cl1 Cl 0.390947620 0.803245670 0.230607970 H1 H -0.263072010 0.548594220 0.423673060 H2 H -0.185183710 0.729994650 0.397239840 H3 H 0.037492430 0.851624280 0.324885480 H4 H 0.401816180 0.567611170 0.247074370 H5 H 0.175611840 0.445022460 0.319464490 C7 C 0.669315290 0.711556830 0.538766620 C8 C 0.435452630 0.764699150 0.505436660 C9 C 0.340707220 0.864003030 0.527719140 C10 C 0.479345940 0.909950380 0.583552620 C11 C 0.711583410 0.857763520 0.617229960 C12 C 0.806707850 0.758378880 0.594692590 O2 O 0.753432540 0.614369130 0.514401540 Cl2 Cl 0.358556140 1.035729700 0.611844010 H6 H 0.900853390 0.583272520 0.544673550 H7 H 0.330452840 0.727260700 0.462214630 H8 H 0.159663380 0.905513980 0.502026270 H9 H 0.817696260 0.894227090 0.660589940 H10 H 0.988901610 0.717626100 0.620834390 #END data_NPL2016_Tm_COBBIE04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 8.5401 _cell_length_b 20.2198 _cell_length_c 6.0448 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 99.7591 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.366650480 0.899053450 0.459111020 O2 O 0.009884300 0.853142840 -0.275337340 C1 C 0.294346800 1.171510530 -0.238980800 C2 C 0.091870050 0.865706440 -0.110486140 C3 C 0.286852550 0.890799250 0.290910620 C4 C 0.113962360 0.811574740 0.046057100 C5 C 0.268423510 0.946884030 0.139020490 C6 C 0.202881020 0.823020570 0.229103810 C7 C 0.173789620 0.934701130 -0.055786390 C8 C 0.343541900 1.010898010 0.187721760 C9 C 0.157706350 0.986984050 -0.194846650 C10 C 0.328803230 1.065447700 0.047347500 C11 C 0.233747240 1.053221540 -0.148349050 C12 C 0.405087110 1.131790350 0.094199640 C13 C 0.218741250 1.107800190 -0.289395990 C14 C 0.388200440 1.183614080 -0.045823920 H1 H 0.414814820 1.018899770 0.336727820 H2 H 0.476950350 1.140885950 0.242435700 H3 H 0.446941970 1.234199300 -0.008766740 H4 H 0.282330220 1.212991430 -0.347589450 H5 H 0.146711710 1.098366030 -0.437355050 H6 H 0.085160520 0.976477140 -0.341908170 H7 H 0.052876880 0.761871780 0.001869440 H8 H 0.218519350 0.783191610 0.342862420 #END data_NPL2016_Tm_COBBIE05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.6265 _cell_length_b 9.795 _cell_length_c 14.5742 _cell_angle_alpha 90.0 _cell_angle_beta 108.7806 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.137800660 0.332660130 0.083687480 O2 O 0.161082040 0.115220990 -0.250829550 C1 C 0.144855440 0.279422230 0.009306950 C2 C 0.098495140 0.358777300 -0.082045340 C3 C 0.104311530 0.304587050 -0.165420600 C4 C 0.157578600 0.160580430 -0.173507260 C5 C 0.205396540 0.076588270 -0.083744730 C6 C 0.255884270 -0.057742390 -0.086774660 C7 C 0.302245700 -0.140662350 -0.002942920 C8 C 0.354643800 -0.279266480 -0.004326810 C9 C 0.398829280 -0.356953510 0.078466190 C10 C 0.392692500 -0.299726980 0.166453450 C11 C 0.342463770 -0.165702000 0.170253990 C12 C 0.296032040 -0.082701240 0.086185840 C13 C 0.243731080 0.055596390 0.087484560 C14 C 0.199223830 0.134272680 0.004986560 H1 H 0.059409510 0.464165020 -0.076648730 H2 H 0.070241910 0.363206550 -0.231973760 H3 H 0.259570840 -0.099312580 -0.155043830 H4 H 0.359214150 -0.322831130 -0.071895370 H5 H 0.438732850 -0.462842560 0.076706740 H6 H 0.427965440 -0.362415990 0.231105410 H7 H 0.337608940 -0.121498260 0.237582560 H8 H 0.237997640 0.101758370 0.154039860 #END data_NPL2016_Tm_CORDCP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.9148 _cell_length_b 7.7991 _cell_length_c 16.0215 _cell_angle_alpha 90.0 _cell_angle_beta 85.5939 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.318091240 0.771086350 0.443225530 N2 N 0.633510910 0.839949450 0.325298230 N3 N 0.020019960 0.968169920 0.508880190 N4 N 0.260138060 1.224991530 0.376727050 N5 N 0.598184400 1.139260470 0.283109570 C1 C 0.516167880 0.735514190 0.383548600 C2 C 0.528978390 0.998159850 0.332034100 C3 C 0.321308950 1.054383630 0.389947290 C4 C 0.216109530 0.930956320 0.447934240 C5 C 0.426178060 1.270100800 0.312539240 C6 C 0.786869470 1.133406090 0.208067930 C7 C 0.642728700 1.078875460 0.129781410 C8 C 0.549643340 1.251187550 0.097931820 C9 C 0.794246140 1.364294410 0.114267880 C10 C 0.736581890 1.556244090 0.119916810 O1 O 0.890654400 1.299450840 0.191318740 O2 O 0.833266290 1.009021400 0.067773940 O3 O 0.961632850 1.660959290 0.091622050 H1 H 0.589813700 0.604259640 0.382566690 H2 H -0.079401210 1.080916170 0.510459010 H3 H -0.056677520 0.872878620 0.545943070 H4 H 0.441011360 1.396516110 0.285490440 H5 H 0.950046280 1.044820800 0.221255320 H6 H 0.475752350 0.989512230 0.146413020 H7 H 0.364948520 1.294352970 0.134231150 H8 H 0.510222480 1.245688590 0.031992720 H9 H 0.955872990 1.341716980 0.064333960 H10 H 0.891423990 0.899825760 0.088092090 H11 H 0.682373970 1.591408760 0.185012100 H12 H 0.560279880 1.584128270 0.083752350 H13 H 1.035933640 1.612145050 0.039613540 #END data_NPL2016_Tm_CORDCP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2+x,1/2-y,-z 4 1/2-x,1/2+y,-z _cell_length_a 10.1787 _cell_length_b 23.4776 _cell_length_c 5.0216 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.261935230 0.844364810 0.380144830 N2 N 0.373734860 0.902765410 0.056819610 N3 N 0.346030480 0.759532820 0.545377200 N4 N 0.579361500 0.781170410 0.167474630 N5 N 0.581356150 0.860366290 -0.085980510 C1 C 0.275524920 0.890138970 0.222892600 C2 C 0.466260170 0.862278180 0.058195720 C3 C 0.466924470 0.812801640 0.213065010 C4 C 0.357370540 0.804869520 0.379939540 C5 C 0.644903940 0.810866550 -0.009468390 C6 C 0.629635050 0.905422060 -0.263761510 C7 C 0.669879530 0.958813010 -0.106740790 C8 C 0.812772050 0.944832660 -0.039227560 C9 C 0.858467910 0.915959170 -0.295998830 C10 C 0.971014450 0.874618110 -0.257915210 O1 O 0.661673790 1.005587490 -0.286909100 O2 O 0.743469150 0.885793750 -0.392681590 O3 O 0.997001530 0.846024510 -0.501627690 H1 H 0.195883400 0.920823470 0.232346420 H2 H 0.404977300 0.725515040 0.521649890 H3 H 0.257700970 0.754281300 0.632450430 H4 H 0.736809920 0.798888740 -0.099746670 H5 H 0.552917310 0.915370730 -0.407875140 H6 H 0.606363980 0.965019980 0.065815300 H7 H 0.647897740 1.039351820 -0.182596400 H8 H 0.869201580 0.982919020 0.009360180 H9 H 0.817647080 0.915212840 0.128715530 H10 H 0.885136070 0.947457070 -0.446931730 H11 H 0.945419100 0.843997280 -0.100543990 H12 H 1.056220410 0.899284320 -0.189247340 H13 H 1.088713480 0.836462550 -0.504083770 #END data_NPL2016_Tm_COXDHN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0379 _cell_length_b 10.1273 _cell_length_c 9.829 _cell_angle_alpha 90.0 _cell_angle_beta 104.2487 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113039320 0.606626040 0.932121660 C2 C 0.159435670 0.727367410 1.014001690 C3 C 0.257370940 0.726617310 1.115603260 C4 C 0.329746940 0.604299090 1.152971840 C5 C 0.340101400 0.360925520 1.108400000 C6 C 0.297310790 0.246373000 1.037202410 C7 C 0.194834720 0.249063310 0.932836520 C8 C 0.135803960 0.366793240 0.900813300 C9 C 0.177810910 0.482552610 0.973377690 C10 C 0.280738400 0.479929910 1.076839720 Cl1 Cl 0.078401970 0.868472290 0.968351090 Cl2 Cl 0.309853130 0.868267380 1.207134600 Cl3 Cl 0.469224030 0.636897240 1.116531570 Cl4 Cl 0.353406130 0.576044920 1.341762760 O1 O 0.026594540 0.611238400 0.837909030 H1 H 0.419888860 0.358685370 1.188475370 H2 H 0.344172350 0.154701200 1.062737980 H3 H 0.161929550 0.159577040 0.876925570 H4 H 0.056510870 0.372912840 0.820156750 #END data_NPL2016_Tm_COXDHN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 23.8567 _cell_length_b 6.9616 _cell_length_c 14.0882 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339125940 0.249999170 0.221554040 C2 C 0.289433250 0.249999410 0.156963620 C3 C 0.236437970 0.249999710 0.189432550 C4 C 0.222779210 0.249999840 0.293851520 C5 C 0.263740770 0.249999710 0.458085160 C6 C 0.309020340 0.249999500 0.519825880 C7 C 0.363765040 0.250000150 0.484606960 C8 C 0.372695840 0.249999090 0.387537720 C9 C 0.327178980 0.249999300 0.324768600 C10 C 0.272488180 0.249999610 0.360071810 O1 O 0.386420260 0.249998910 0.190190360 Cl1 Cl 0.304939070 0.250000230 0.037279930 Cl2 Cl 0.179771470 0.249999970 0.112993530 Cl3 Cl 0.180086580 0.462400980 0.319012590 Cl4 Cl 0.180086430 0.037598230 0.319011650 H1 H 0.221405350 0.249999950 0.485608050 H2 H 0.301648750 0.249999580 0.595695370 H3 H 0.399042450 0.249999980 0.532995050 H4 H 0.414463720 0.249999800 0.357592220 C11 C 0.379649870 0.749999780 0.177479350 C12 C 0.387164740 0.749999470 0.282792690 C13 C 0.437942940 0.749999360 0.324195340 C14 C 0.491555830 0.749999550 0.267664410 C15 C 0.532192070 0.749999100 0.103197850 C16 C 0.526562320 0.749999400 0.005217310 C17 C 0.473400740 0.750000480 -0.036376680 C18 C 0.426195840 0.750001240 0.020732010 C19 C 0.431558080 0.749999980 0.119719110 C20 C 0.484717260 0.749999870 0.161189720 O2 O 0.333327760 0.750000840 0.142200140 Cl5 Cl 0.325818260 0.749999250 0.347768660 Cl6 Cl 0.445336370 0.749999940 0.446235220 Cl7 Cl 0.532041780 0.537598570 0.301714270 Cl8 Cl 0.532041740 0.962401310 0.301714580 H5 H 0.573424490 0.749998060 0.135164210 H6 H 0.563732220 0.749999550 -0.038945040 H7 H 0.469135200 0.750001660 -0.112913400 H8 H 0.384338220 0.750001320 -0.008851640 #END data_NPL2016_Tm_COYMOS # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.2581 _cell_length_b 28.5843 _cell_length_c 6.2749 _cell_angle_alpha 90.0 _cell_angle_beta 105.5703 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.409953820 0.059385990 0.111054320 O2 O -0.135767490 0.012879310 -0.343085270 N1 N 0.352196560 0.036242530 -0.246065950 N2 N -0.231742680 0.086332670 -0.477429990 N3 N 0.040255100 0.128665410 -0.120426110 C1 C 0.287824510 0.055564550 -0.074463790 C2 C -0.115430730 0.055317260 -0.327804390 C3 C -0.016285640 0.099699280 0.046330270 C4 C 0.057405750 0.077492180 -0.137921930 C5 C 0.230502220 0.157903570 -0.069198210 C6 C 0.363380960 0.160282130 -0.215736710 C7 C 0.541580100 0.191081450 -0.174590140 C8 C 0.587968480 0.219969660 0.011149000 C9 C 0.454508730 0.217640320 0.156187750 C10 C 0.276457330 0.186712120 0.116974580 H1 H 0.495242560 0.017865310 -0.203031850 H2 H 0.239773180 0.023693200 -0.380710440 H3 H -0.202689840 0.120752820 -0.447011480 H4 H -0.357321530 0.075174710 -0.603771320 H5 H -0.190521170 0.098712690 0.042332480 H6 H 0.103408850 0.097562520 0.207191210 H7 H 0.327706110 0.137588690 -0.359222210 H8 H 0.644954490 0.192459340 -0.288110560 H9 H 0.727032460 0.243935840 0.042677830 H10 H 0.489385500 0.239839950 0.301489440 H11 H 0.172940980 0.184806940 0.230117530 #END data_NPL2016_Tm_COYMOS01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.5159 _cell_length_b 8.7284 _cell_length_c 16.465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.684317260 0.986726500 0.069542790 O2 O 1.207764700 0.950652090 0.004684520 N1 N 0.897891390 0.803075810 0.081011930 N2 N 1.296914060 1.082516860 0.116914630 N3 N 0.966976480 1.182882520 0.152801790 C1 C 0.839856060 0.951049190 0.075793000 C2 C 1.174012570 1.029868710 0.063956780 C3 C 0.925232310 1.234524580 0.071434760 C4 C 0.984133200 1.072617640 0.085151920 C5 C 0.832546930 1.165921790 0.212805180 C6 C 0.848299630 1.046773070 0.269014520 C7 C 0.725880470 1.033301580 0.331809580 C8 C 0.588360680 1.139419480 0.339878080 C9 C 0.574182620 1.258858420 0.284243970 C10 C 0.695493970 1.272422140 0.220767840 H1 H 0.814031220 0.723450420 0.058167570 H2 H 1.026322260 0.782217210 0.066311310 H3 H 1.257443180 1.140837900 0.166630300 H4 H 1.426473140 1.060609400 0.106580450 H5 H 1.018125130 1.315409200 0.044965600 H6 H 0.785980720 1.246657050 0.055307190 H7 H 0.683900620 1.365234120 0.177445810 H8 H 0.467644080 1.341868190 0.289866690 H9 H 0.493206460 1.128860660 0.388975320 H10 H 0.738051860 0.939679280 0.374696270 H11 H 0.955388080 0.964551200 0.262382340 #END data_NPL2016_Tm_CUCKOA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.1201 _cell_length_b 13.4007 _cell_length_c 9.1871 _cell_angle_alpha 90.0 _cell_angle_beta 90.5575 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243953120 0.469719200 0.194764040 C2 C 0.411518390 0.464240330 0.223931650 C3 C 0.456958850 0.372617450 0.312627120 C4 C 0.408495100 0.276704520 0.235338130 C5 C 0.241883060 0.275736760 0.217206990 C6 C 0.182784370 0.368667590 0.141829650 C7 C 0.220455830 0.466490910 -0.058158180 C8 C 0.239386410 0.633663400 0.059389700 C9 C 0.153454420 0.681438340 0.183450850 C10 C 0.184388620 0.629882500 0.330085450 C11 C 0.160061340 0.516401530 0.321423930 N1 N 0.214222890 0.526929730 0.062165150 O1 O 0.189541090 0.193177800 0.134678530 O2 O 0.216495690 0.369154300 -0.011627170 O3 O 0.227653470 0.490633380 -0.183859510 H1 H 0.466774740 0.461222800 0.118840840 H2 H 0.448695360 0.532503350 0.277647800 H3 H 0.408930900 0.375600560 0.421572780 H4 H 0.575850180 0.372772040 0.328904270 H5 H 0.457518360 0.271963430 0.127365770 H6 H 0.443239500 0.210655310 0.296746240 H7 H 0.192756320 0.275983340 0.326385050 H8 H 0.204955010 0.133913760 0.191850460 H9 H 0.063081250 0.368709800 0.150225770 H10 H 0.356926190 0.650569040 0.070594930 H11 H 0.203518440 0.661077710 -0.046823210 H12 H 0.180160070 0.760837740 0.190668330 H13 H 0.036271720 0.675664430 0.157586160 H14 H 0.113944930 0.661279840 0.414058570 H15 H 0.297402540 0.645607600 0.364479010 H16 H 0.192368920 0.481015770 0.424109710 H17 H 0.043021350 0.501711540 0.304767630 #END data_NPL2016_Tm_CUCKOA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 9.2989 _cell_length_b 9.8842 _cell_length_c 12.9195 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.024221930 0.422495630 0.986362970 O2 O -0.048184900 0.113846090 0.682628760 O3 O -0.000403650 0.259883490 0.863092550 N1 N -0.018335960 0.197993830 1.027825440 C1 C -0.003712180 0.204284750 1.139435720 C2 C -0.102399390 0.097302620 1.187098150 C3 C -0.076811360 -0.042359620 1.138445120 C4 C -0.094777450 -0.039073030 1.020161720 C5 C -0.000021210 0.070577670 0.971245090 C6 C 0.161478370 0.030553790 0.968734060 C7 C 0.203937070 -0.053472870 0.873966150 C8 C 0.161017590 0.018226060 0.773528970 C9 C -0.000985720 0.042260900 0.771798100 C10 C -0.052010560 0.122023660 0.865154910 C11 C 0.004151090 0.306216870 0.963333650 H1 H -0.032103840 0.306477940 1.163616970 H2 H 0.108390750 0.186300360 1.162811810 H3 H -0.214269850 0.127667430 1.174307640 H4 H -0.085091500 0.092948390 1.270740900 H5 H -0.151609980 -0.116105750 1.171275070 H6 H 0.031351150 -0.077564880 1.158558340 H7 H -0.069015950 -0.137831480 0.986785820 H8 H -0.207293680 -0.017298410 1.001603100 H9 H 0.224844250 0.123801560 0.968098180 H10 H 0.189723960 -0.022824490 1.039875150 H11 H 0.152365790 -0.153246120 0.877099390 H12 H 0.319801570 -0.071982510 0.875345430 H13 H 0.215021890 0.116170760 0.767163340 H14 H 0.192023540 -0.042050280 0.706020270 H15 H -0.055732550 -0.056462590 0.776987950 H16 H -0.169672670 0.126245570 0.864194010 H17 H -0.037448490 0.054646780 0.624068580 #END data_NPL2016_Tm_CUKCAM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9427 _cell_length_b 8.7278 _cell_length_c 9.5836 _cell_angle_alpha 90.0 _cell_angle_beta 95.2356 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.464324060 0.827783210 0.939699010 O2 O 0.384380410 0.934649460 1.124884860 O3 O 0.191144240 0.189604420 0.920979900 O4 O 0.346686330 0.291963230 0.830413350 O5 O -0.033278440 0.490041830 1.242181540 O6 O 0.073732530 0.664442230 1.360395340 N1 N 0.263442830 0.293773740 0.906876910 N2 N 0.054366970 0.576340120 1.261876550 C1 C 0.311047950 0.691182120 1.050754900 C2 C 0.324804910 0.558938970 0.971832420 C3 C 0.248553840 0.435089780 0.989742450 C4 C 0.158009930 0.438183090 1.082086930 C5 C 0.147141350 0.571258460 1.158820100 C6 C 0.222914220 0.697178290 1.146989120 C7 C 0.394883400 0.822555060 1.030030620 H1 H 0.437319100 1.018605930 1.103329830 H2 H 0.393825720 0.553472200 0.898198740 H3 H 0.098178240 0.341342940 1.092799270 H4 H 0.213214680 0.797007900 1.211624050 #END data_NPL2016_Tm_CUKCAM02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.2871 _cell_length_b 8.6939 _cell_length_c 9.8156 _cell_angle_alpha 90.0 _cell_angle_beta 110.1145 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.229480620 1.081630790 0.541517910 O2 O 0.190650170 1.178193650 0.315145970 O3 O 0.105703420 0.418811190 0.424335320 O4 O 0.175487920 0.540980820 0.601836480 O5 O -0.013462140 0.697717570 -0.013264720 O6 O 0.032903660 0.896783330 -0.067514410 N1 N 0.136922110 0.532449920 0.478795130 N2 N 0.027125420 0.798487440 0.015971640 C1 C 0.155042620 0.932502640 0.355095970 C2 C 0.163821690 0.801796400 0.442322190 C3 C 0.127212220 0.672401240 0.387166680 C4 C 0.081757510 0.668260090 0.248840930 C5 C 0.074282710 0.800181370 0.165370580 C6 C 0.110532520 0.931737190 0.214557660 C7 C 0.195622320 1.069699210 0.416505180 H1 H 0.217024580 1.264808230 0.361824750 H2 H 0.198498440 0.801830510 0.550991020 H3 H 0.053298420 0.566763990 0.208314820 H4 H 0.104082390 1.030621110 0.144395960 #END data_NPL2016_Tm_CUMMIG01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 4.994 _cell_length_b 12.5975 _cell_length_c 4.1912 _cell_angle_alpha 90.0 _cell_angle_beta 95.9563 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.452568730 0.041953080 0.566272680 C2 C 0.502038480 0.148246330 0.703048400 C3 C 0.220848290 0.096933930 0.678510310 C4 C 0.547371330 -0.041972580 0.434080260 C5 C 0.497912560 -0.148279500 0.297402590 C6 C 0.778984560 -0.096884160 0.321334420 H1 H 0.611363570 0.155468850 0.939889700 H2 H 0.533076090 0.213819560 0.542782990 H3 H 0.067118240 0.128803830 0.502150600 H4 H 0.145842770 0.070526740 0.899304190 H5 H 0.388249780 -0.155531470 0.060757720 H6 H 0.467265050 -0.213859160 0.457793870 H7 H 0.932997730 -0.128721980 0.497404330 H8 H 0.853619960 -0.070430510 0.100376910 #END data_NPL2016_Tm_CUMMIG02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 9.2885 _cell_length_b 4.2898 _cell_length_c 7.1586 _cell_angle_alpha 90.0 _cell_angle_beta 109.4156 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.053687100 0.025874150 0.084431970 C2 C 0.210116450 0.130037620 0.190349840 C3 C 0.104206340 0.013789870 0.301529950 C4 C -0.053751190 -0.025896440 -0.084344880 C5 C -0.210271170 -0.129488930 -0.190301160 C6 C -0.104124200 -0.014407460 -0.301449060 H1 H 0.235331630 0.377737050 0.196066330 H2 H 0.304586750 -0.018837640 0.190034120 H3 H 0.128986660 -0.211642970 0.374193000 H4 H 0.060124020 0.185263500 0.380205780 H5 H -0.235878320 -0.377003240 -0.195881840 H6 H -0.304525050 0.020153090 -0.190151000 H7 H -0.128652500 0.210766550 -0.374492270 H8 H -0.060093140 -0.186582110 -0.379736010 #END data_NPL2016_Tm_CUNKAY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.725 _cell_length_b 9.2732 _cell_length_c 22.1606 _cell_angle_alpha 90.0 _cell_angle_beta 104.3931 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.341258390 0.499010860 0.396533330 N2 N 0.239505520 0.311603210 0.360998410 C1 C 0.253753200 0.445170640 0.386082700 C2 C 0.179310790 0.525331530 0.401185450 C3 C 0.199953740 0.662837870 0.426686350 C4 C 0.289793200 0.718092540 0.436324140 C5 C 0.357449690 0.630287160 0.420586450 C6 C 0.085692940 0.462589020 0.392649390 C7 C 0.311370980 0.221229850 0.348379850 C8 C 0.327364540 0.221864110 0.288750070 C9 C 0.394953640 0.128642720 0.276558980 C10 C 0.446735550 0.036955760 0.322268990 C11 C 0.429650320 0.040020090 0.381410270 C12 C 0.362610810 0.131612660 0.395444820 C13 C 0.273482090 0.322901190 0.239507350 C14 C 0.521177530 -0.060326650 0.308482800 C15 C 0.346272880 0.136393350 0.459829300 O1 O 0.027931020 0.542586510 0.418165400 O2 O 0.058918480 0.349405560 0.366075820 H1 H 0.144529740 0.724403050 0.438671150 H2 H 0.307574570 0.824483990 0.455669570 H3 H 0.429216620 0.668280630 0.427865430 H4 H -0.033824890 0.499783210 0.406268790 H5 H 0.172975590 0.273325570 0.351713730 H6 H 0.407704640 0.128197000 0.230372460 H7 H 0.469524920 -0.030287950 0.417578120 H8 H 0.198206250 0.300514530 0.228309820 H9 H 0.297026370 0.313292230 0.196722530 H10 H 0.283154440 0.434666690 0.255483640 H11 H 0.502706220 -0.095890870 0.259968460 H12 H 0.531686350 -0.155928140 0.338195210 H13 H 0.588563660 -0.004131680 0.316616180 H14 H 0.389328800 0.056452400 0.490107560 H15 H 0.272768160 0.116383560 0.458891860 H16 H 0.364119700 0.242814260 0.480705630 N3 N 0.157272090 0.588936950 0.603944420 N4 N 0.243119510 0.380422460 0.605495530 C16 C 0.239140620 0.526531620 0.602189650 C17 C 0.318676670 0.610701990 0.597788400 C18 C 0.308136060 0.760478780 0.593731960 C19 C 0.223316610 0.823334550 0.594872140 C20 C 0.150608590 0.731452880 0.600286150 C21 C 0.408309940 0.542273220 0.597665490 C22 C 0.176082100 0.293758290 0.626013910 C23 C 0.174788970 0.295699480 0.689106490 C24 C 0.110883330 0.207574930 0.708540090 C25 C 0.048987050 0.118016190 0.667098380 C26 C 0.052027130 0.118530590 0.604784520 C27 C 0.114673060 0.205610240 0.583239470 C28 C 0.240677590 0.391521270 0.734788770 C29 C -0.018963800 0.021938420 0.689118840 C30 C 0.113985030 0.204042370 0.515095350 O3 O 0.475671220 0.637340110 0.592550810 O4 O 0.424933400 0.413315940 0.602781070 H17 H 0.367548470 0.825498700 0.590138710 H18 H 0.213311970 0.938921470 0.591971800 H19 H 0.082846570 0.775709820 0.601834780 H20 H 0.534973900 0.587300380 0.599845380 H21 H 0.306717900 0.337647560 0.605862810 H22 H 0.109496700 0.208774030 0.757277940 H23 H 0.004090070 0.050094590 0.571758000 H24 H 0.313477000 0.374383050 0.733107410 H25 H 0.235426830 0.370257290 0.782223470 H26 H 0.224322610 0.505238140 0.724474550 H27 H -0.019798070 0.046086160 0.737186110 H28 H -0.000156640 -0.091823140 0.686969310 H29 H -0.090295540 0.034924470 0.660085980 H30 H 0.127304670 0.095417880 0.500053760 H31 H 0.166861410 0.276243600 0.505347380 H32 H 0.045534340 0.238055340 0.486682110 #END data_NPL2016_Tm_CUNKAY02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.6581 _cell_length_b 14.3898 _cell_length_c 10.8371 _cell_angle_alpha 90.0 _cell_angle_beta 100.8054 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.807922580 0.127754010 0.317957190 N2 N 0.600943400 0.043179570 0.282375680 C1 C 0.742110020 0.046308820 0.286350920 C2 C 0.818356720 -0.034306080 0.259777460 C3 C 0.963593130 -0.025636280 0.265930380 C4 C 1.029775070 0.058766760 0.297076310 C5 C 0.945883830 0.132796960 0.322330780 C6 C 0.746644600 -0.123170710 0.227644030 C7 C 0.520740830 0.112827980 0.330667040 C8 C 0.546924590 0.135191230 0.458938240 C9 C 0.462186660 0.202184330 0.500811940 C10 C 0.352735570 0.246329430 0.419705830 C11 C 0.328048140 0.221483880 0.293142390 C12 C 0.410948920 0.155493690 0.246941210 C13 C 0.662139590 0.088287920 0.550424020 C14 C 0.264769170 0.319659240 0.467925190 C15 C 0.384188740 0.130765140 0.109384870 O1 O 0.835780570 -0.194098220 0.217895320 O2 O 0.619582640 -0.135980370 0.211088220 H1 H 1.022518330 -0.085994670 0.246133260 H2 H 1.141941670 0.067491300 0.302195300 H3 H 0.993028140 0.200407330 0.347634140 H4 H 0.780922710 -0.249700280 0.194655580 H5 H 0.554711700 -0.017915600 0.251082060 H6 H 0.481603650 0.219602100 0.600052700 H7 H 0.242846720 0.254549300 0.228514540 H8 H 0.671201440 0.014919960 0.527389540 H9 H 0.642145220 0.093427960 0.646002290 H10 H 0.763999100 0.120599200 0.547769840 H11 H 0.237290840 0.299050510 0.557394590 H12 H 0.167069920 0.332725700 0.401270040 H13 H 0.322124350 0.385545040 0.483561390 H14 H 0.290686240 0.166395820 0.059165520 H15 H 0.367788290 0.056107250 0.094299240 H16 H 0.474188140 0.149958700 0.066697750 #END data_NPL2016_Tm_CYVTPA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,+z 3 1/2+x,+y,1/2+z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 +x,1/2+y,-z 7 1/2-x,-y,1/2-z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.9439 _cell_length_b 27.3692 _cell_length_c 9.0072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 99.6074 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.192916260 0.354489650 0.787270170 N2 N 0.213005460 0.596752940 1.095343990 N3 N 0.420954790 0.631266340 1.310152300 N4 N 0.514160080 0.497039060 1.182116900 C1 C 0.258935790 0.568319040 1.095738500 C2 C 0.316031850 0.532959230 1.096239690 C3 C 0.391858810 0.547763570 1.170889900 C4 C 0.407921720 0.593870940 1.247774280 C5 C 0.459295300 0.519791730 1.177070320 C6 C 0.286079990 0.486589340 1.020312830 C7 C 0.325227470 0.444116600 1.032745050 C8 C 0.294451390 0.401093770 0.957490400 C9 C 0.222126750 0.397617700 0.865027340 C10 C 0.182612670 0.439874450 0.851837250 C11 C 0.213603350 0.482706520 0.927855020 C12 C 0.109103910 0.344060780 0.726828970 C13 C 0.097094860 0.324610050 0.583538580 C14 C 0.015412860 0.312711290 0.525565460 C15 C -0.054816650 0.320038450 0.609478520 C16 C -0.042818440 0.338970150 0.752927320 C17 C 0.038577040 0.350547190 0.812276190 C18 C 0.247159370 0.318569240 0.762006610 C19 C 0.325587170 0.332272110 0.691764010 C20 C 0.377418420 0.296953940 0.666642640 C21 C 0.350835940 0.247911080 0.709657740 C22 C 0.272137760 0.234291770 0.778511220 C23 C 0.220350440 0.269505070 0.805260470 H1 H 0.379449930 0.444144280 1.104298240 H2 H 0.325379660 0.369152370 0.971727820 H3 H 0.128218590 0.438938490 0.779747620 H4 H 0.182022200 0.514475930 0.913761670 H5 H 0.151741100 0.318933080 0.518484400 H6 H 0.006758100 0.297832070 0.414107380 H7 H -0.118351210 0.310836890 0.563873620 H8 H -0.097079500 0.344195660 0.819895000 H9 H 0.047715240 0.364373400 0.924731340 H10 H 0.345464560 0.370392380 0.657674200 H11 H 0.438330930 0.307725590 0.612342820 H12 H 0.391192520 0.220450880 0.689461200 H13 H 0.251198020 0.196226210 0.812379550 H14 H 0.159132780 0.259330210 0.858877580 #END data_NPL2016_Tm_CYVTPA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.6201 _cell_length_b 14.7871 _cell_length_c 21.7598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.064637430 0.395449360 0.265916020 N2 N -0.253323210 0.680671210 0.063398990 N3 N -0.067982570 0.746408980 -0.072950850 N4 N 0.222861870 0.584652060 -0.013982900 C1 C -0.161901180 0.650298840 0.061528060 C2 C -0.048152020 0.612490760 0.059196300 C3 C 0.015426390 0.637095250 0.008051830 C4 C -0.030633050 0.697460830 -0.036672500 C5 C 0.129793440 0.608183940 -0.004091230 C6 C -0.015642210 0.556390490 0.111079400 C7 C 0.090439900 0.510043200 0.115768800 C8 C 0.116439040 0.457592850 0.166122840 C9 C 0.037992930 0.448024190 0.215273060 C10 C -0.068164810 0.493836650 0.211070140 C11 C -0.093735220 0.545872770 0.160436220 C12 C 0.148591210 0.325052530 0.262896870 C13 C 0.144388800 0.260452270 0.216108740 C14 C 0.225887840 0.191630750 0.214282340 C15 C 0.310725520 0.186036300 0.259381420 C16 C 0.313829830 0.249952000 0.306399880 C17 C 0.233371190 0.319515670 0.308192800 C18 C 0.005812970 0.407478830 0.323045740 C19 C -0.048126210 0.333841170 0.350942850 C20 C -0.104008530 0.345164440 0.406941430 C21 C -0.107131530 0.429821260 0.435014580 C22 C -0.053307350 0.503249360 0.406987730 C23 C 0.003732120 0.492241980 0.351292060 H1 H 0.154252760 0.515271070 0.080003370 H2 H 0.198938840 0.423991940 0.168325210 H3 H -0.130584450 0.487234410 0.247613680 H4 H -0.176702480 0.579013180 0.158565220 H5 H 0.077513630 0.264493750 0.181560180 H6 H 0.222321040 0.141777540 0.177841400 H7 H 0.373768870 0.132120880 0.257958690 H8 H 0.379541170 0.246060980 0.341626160 H9 H 0.235373490 0.369517370 0.344530060 H10 H -0.045452540 0.268348240 0.328721420 H11 H -0.145820270 0.287842890 0.428466600 H12 H -0.151051680 0.438509460 0.478524860 H13 H -0.054783090 0.569133990 0.428759890 H14 H 0.046592610 0.548775490 0.329439390 #END data_NPL2016_Tm_DADDER # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.9095 _cell_length_b 8.5156 _cell_length_c 19.7221 _cell_angle_alpha 90.0 _cell_angle_beta 106.4048 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181799780 0.378075490 0.248976240 C2 C 0.257373170 0.445347240 0.300328870 C3 C 0.269685440 0.420136820 0.371926110 C4 C 0.206417760 0.327002380 0.394014280 C5 C 0.130994990 0.259753950 0.343796450 C6 C 0.118334870 0.284462760 0.272110890 C7 C 0.174294450 0.408663180 0.175006960 C8 C 0.114044080 0.350720000 0.116178420 C9 C -0.007335480 0.204308870 0.048600260 C10 C 0.039604880 0.281854660 0.001324260 C11 C 0.019577810 0.274491180 -0.071825530 C12 C 0.076036230 0.360447840 -0.103531840 C13 C 0.150370410 0.450742430 -0.062393150 C14 C 0.170119740 0.457490590 0.010814850 C15 C 0.113512330 0.371251700 0.042678410 O1 O 0.041207370 0.250639630 0.117369030 O2 O -0.073076610 0.118020530 0.037304100 H1 H 0.306821310 0.517975130 0.283385810 H2 H 0.328536920 0.473087110 0.410484750 H3 H 0.215723010 0.307031530 0.449846230 H4 H 0.081469480 0.187320170 0.360649920 H5 H 0.059660010 0.231710300 0.233756300 H6 H 0.227657930 0.485091600 0.165409120 H7 H -0.038154920 0.203894390 -0.102413550 H8 H 0.062850470 0.358072250 -0.160417100 H9 H 0.193362730 0.516715330 -0.088373590 H10 H 0.227768500 0.527801650 0.041728480 C16 C 0.832422190 0.456503050 0.400696940 C17 C 0.753751690 0.554379580 0.377057820 C18 C 0.733597980 0.628432880 0.311772450 C19 C 0.791708570 0.606144900 0.268315090 C20 C 0.869858480 0.509204920 0.290881040 C21 C 0.890390910 0.434835190 0.356123600 C22 C 0.849289820 0.384430980 0.470049180 C23 C 0.921480680 0.296340450 0.506928320 C24 C 1.061314820 0.165889100 0.531714160 C25 C 1.027091520 0.159843340 0.594691780 C26 C 1.067410250 0.091083380 0.660119430 C27 C 1.019528260 0.103254820 0.711013900 C28 C 0.933664690 0.182673300 0.696050420 C29 C 0.893738100 0.251440360 0.630486700 C30 C 0.941741300 0.239308110 0.579385150 O3 O 0.994287590 0.250376480 0.480565810 O4 O 1.130111540 0.114676040 0.520125270 H11 H 0.708285260 0.572089960 0.410709740 H12 H 0.672625370 0.703436260 0.294767460 H13 H 0.776247270 0.663676220 0.217302010 H14 H 0.915285820 0.491255520 0.257278310 H15 H 0.951091140 0.360020840 0.372966110 H16 H 0.797952330 0.410965050 0.497947120 H17 H 1.133776950 0.030513920 0.670399690 H18 H 1.048433880 0.051265050 0.762711060 H19 H 0.897703210 0.190538130 0.736622170 H20 H 0.827427730 0.312302920 0.619869040 #END data_NPL2016_Tm_DADDER01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5068 _cell_length_b 9.2966 _cell_length_c 8.7435 _cell_angle_alpha 94.3354 _cell_angle_beta 100.2807 _cell_angle_gamma 89.26 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.090047900 0.877674030 0.169969690 O2 O 0.385263980 0.920025850 0.275152550 C1 C 0.230390890 0.954604910 0.268313870 C2 C 0.143741280 1.073305160 0.348874540 C3 C 0.221623180 1.180635480 0.458826340 C4 C 0.106505930 1.280753080 0.516674470 C5 C -0.081332490 1.272225340 0.464754780 C6 C -0.158466720 1.164474750 0.354738050 C7 C -0.043064780 1.063988640 0.296618080 C8 C -0.075916730 0.939544540 0.183463380 C9 C -0.234124310 0.886817260 0.103424690 C10 C -0.270428880 0.759028830 -0.004109560 C11 C -0.451427300 0.714215710 -0.051262880 C12 C -0.496004960 0.592090370 -0.151790200 C13 C -0.360318970 0.511783000 -0.208083590 C14 C -0.180245370 0.554935760 -0.162706380 C15 C -0.134784200 0.676769430 -0.061885640 H1 H 0.366982320 1.184922180 0.497059710 H2 H 0.161588220 1.366231260 0.602498160 H3 H -0.168183680 1.351587140 0.511617400 H4 H -0.303726480 1.159562660 0.315990390 H5 H -0.352615940 0.946088590 0.127791590 H6 H -0.557545420 0.776464610 -0.007795250 H7 H -0.636426360 0.559535330 -0.186261690 H8 H -0.394518460 0.416453730 -0.286675380 H9 H -0.074082720 0.492997390 -0.206233230 H10 H 0.005212660 0.708766090 -0.027122690 #END data_NPL2016_Tm_DAFBIV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.36 _cell_length_b 11.0899 _cell_length_c 13.4898 _cell_angle_alpha 90.0 _cell_angle_beta 92.7882 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.400572560 0.611396500 0.558304310 C1 C 0.362613230 0.723486160 0.645682550 C2 C 0.493212130 0.838897870 0.530796480 C3 C 0.533977670 0.710715490 0.502595960 C4 C 0.276549610 0.709102880 0.723392060 N1 N 0.434086640 0.828223020 0.628516300 N2 N 0.216543790 0.596433680 0.746659210 O1 O 0.230294710 0.511096150 0.688280440 O2 O 0.152412210 0.589212720 0.824014910 H1 H 0.402486050 0.904043250 0.662555650 H2 H 0.414325090 0.876078210 0.476162330 H3 H 0.586263290 0.898370450 0.535018560 H4 H 0.529682410 0.696904250 0.422648350 H5 H 0.639769160 0.686622460 0.533773790 H6 H 0.256530650 0.779587820 0.775994410 #END data_NPL2016_Tm_DAFBIV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.2618 _cell_length_b 5.7355 _cell_length_c 24.3863 _cell_angle_alpha 90.0 _cell_angle_beta 93.8477 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.453545170 0.242084610 0.041005710 C1 C 0.301675170 0.188504180 -0.002790840 C2 C 0.216584970 0.401642520 0.005219250 C3 C 0.370590540 0.437806090 0.082065570 C4 C 0.423794080 0.551644750 0.127127490 N1 N 0.242559160 0.462190900 0.063186490 N2 N 0.555125480 0.518372330 0.146721970 O1 O 0.593150830 0.620424990 0.189242820 O2 O 0.625176290 0.389168270 0.120343100 H1 H 0.255693670 0.029943800 0.011241290 H2 H 0.326810950 0.167403940 -0.045151920 H3 H 0.112995890 0.363185900 -0.003116160 H4 H 0.244037430 0.544642570 -0.021625770 H5 H 0.193895060 0.600076640 0.077553820 H6 H 0.370064730 0.671239030 0.151199690 S2 S 0.132397510 0.357962500 0.212028790 C5 C 0.057609520 0.612278700 0.244832960 C6 C -0.089267380 0.601211490 0.229519690 C7 C -0.009323060 0.313048900 0.168667200 C8 C -0.024043920 0.145693850 0.129069310 N3 N -0.103506730 0.473446810 0.177684160 N4 N 0.078662280 -0.005665930 0.117200530 O3 O 0.059188220 -0.141848560 0.078472540 O4 O 0.182788160 0.005241240 0.146181640 H7 H 0.100782550 0.770101980 0.228995230 H8 H 0.079682550 0.602515210 0.289035780 H9 H -0.131469720 0.775083210 0.224229780 H10 H -0.139525560 0.510118020 0.261582510 H11 H -0.194704140 0.444180700 0.160971090 H12 H -0.111977880 0.123780850 0.102817340 #END data_NPL2016_Tm_DAKFUQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.2708 _cell_length_b 13.4063 _cell_length_c 7.3716 _cell_angle_alpha 90.0 _cell_angle_beta 103.6337 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.008366800 0.368457000 0.230998850 S2 S 0.219602300 0.233879470 0.350815160 S3 S 0.212414700 0.076010700 0.355201010 C1 C 0.060661650 0.252810290 0.266855330 C2 C -0.006275900 0.161584020 0.240822890 C3 C 0.052048510 0.071912730 0.275364600 C4 C -0.005869050 -0.026467490 0.248972680 C5 C -0.129568940 -0.036888920 0.155452520 C6 C -0.185199140 -0.129150190 0.132185430 C7 C -0.119370610 -0.215182330 0.202328350 C8 C 0.003398710 -0.206562980 0.295899690 C9 C 0.058229220 -0.113149870 0.318435750 C10 C -0.117029770 -0.392898670 0.221842480 O1 O -0.182090300 -0.302008750 0.172701700 H1 H -0.104418190 0.166583930 0.193999100 H2 H -0.182283620 0.027863910 0.097318940 H3 H -0.279974300 -0.137253040 0.059136080 H4 H 0.056334040 -0.271356790 0.352661880 H5 H 0.152919400 -0.108231310 0.394268970 H6 H -0.083724330 -0.399703770 0.373341630 H7 H -0.040572450 -0.399032680 0.154492120 H8 H -0.182537210 -0.452110560 0.171604190 #END data_NPL2016_Tm_DAKFUQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.9986 _cell_length_b 11.4305 _cell_length_c 15.4961 _cell_angle_alpha 90.0 _cell_angle_beta 125.34 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.230762810 0.464753640 0.209870060 S2 S 0.285139810 0.472817090 0.110672150 S3 S 0.250156910 0.653865880 0.349488500 C1 C 0.331732550 0.618485260 0.145864370 C2 C 0.320141740 0.669819520 0.218396580 C3 C 0.271749490 0.608046060 0.261521890 C4 C 0.377417030 0.673542000 0.094100070 C5 C 0.393307270 0.610547820 0.026543140 C6 C 0.436007580 0.662356140 -0.023285790 C7 C 0.464286760 0.780829560 -0.006158450 C8 C 0.448626480 0.845549300 0.060970840 C9 C 0.406030450 0.792971940 0.109803140 C10 C 0.526596830 0.778966960 -0.117266940 O1 O 0.505763670 0.840615170 -0.050778210 H1 H 0.347393320 0.758161970 0.245904770 H2 H 0.372782130 0.518381470 0.012434430 H3 H 0.447237080 0.609945530 -0.074349170 H4 H 0.470343790 0.937346870 0.072895230 H5 H 0.394081250 0.845689480 0.160300040 H6 H 0.589996330 0.712516660 -0.072657600 H7 H 0.555566150 0.844442090 -0.146578290 H8 H 0.452210080 0.738316520 -0.184178100 #END data_NPL2016_Tm_DAMPEO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.5724 _cell_length_b 9.7021 _cell_length_c 11.408 _cell_angle_alpha 90.0 _cell_angle_beta 100.5785 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.275154200 0.180071880 0.919210120 O2 O 0.184882610 0.384946840 0.893236770 C1 C 0.186434900 0.263274630 0.866708260 C2 C 0.001232760 0.264957680 0.710283510 C3 C 0.096646890 0.191528000 0.781077170 C4 C 0.104034430 0.049697490 0.762246720 C5 C -0.107566510 0.483899810 0.665665180 C6 C -0.068340190 0.065617510 0.613514260 C7 C -0.172987010 0.679717740 0.540300230 C8 C -0.290208240 0.651793090 0.546398030 C9 C 0.020554370 -0.015870320 0.678247790 C10 C -0.082612050 0.596179150 0.598108230 C11 C -0.313913390 0.537464030 0.612634850 C12 C -0.387719550 0.743514960 0.484257910 C13 C -0.224079800 0.454282870 0.671975810 N1 N -0.013630930 0.401972130 0.726526290 N2 N -0.078788680 0.200319690 0.628185150 H1 H 0.175947380 -0.006989100 0.814641340 H2 H -0.135196050 0.019245340 0.545522880 H3 H -0.152177490 0.767038050 0.488488850 H4 H 0.023873040 -0.125579480 0.662342410 H5 H 0.007876480 0.617182030 0.591151630 H6 H -0.404285070 0.513157000 0.618035700 H7 H -0.473623060 0.695624510 0.480893630 H8 H -0.377429130 0.766143420 0.392853980 H9 H -0.388357850 0.842227520 0.530671450 H10 H -0.243696720 0.365717010 0.722502280 H11 H 0.051121530 0.448976370 0.784816960 H12 H 0.315609040 0.225901900 0.990228020 #END data_NPL2016_Tm_DAMPEO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.8044 _cell_length_b 11.209 _cell_length_c 15.0767 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160416390 0.801080390 0.014285390 C2 C 0.080731870 0.747203570 -0.021697050 C3 C -0.121674030 0.491196560 -0.229038220 C4 C -0.009478190 0.871714150 0.060920870 C5 C 0.250681630 0.761280630 -0.012485080 C6 C 0.013961250 0.604510960 -0.128615820 C7 C 0.149386040 0.893057750 0.075888730 C8 C -0.117111610 0.615670380 -0.223154220 C9 C -0.050101300 0.672182410 -0.174428780 C10 C -0.056291330 0.424831550 -0.184253480 C11 C 0.010618630 0.480440450 -0.134287150 C12 C 0.063636130 0.929574170 0.100528080 C13 C -0.195770470 0.431312760 -0.281240330 O1 O 0.317981720 0.831014160 0.019243430 O2 O 0.267355290 0.673468720 -0.057369740 N1 N 0.086779110 0.658208220 -0.082665570 N2 N -0.002190540 0.784382800 0.001999900 H1 H -0.078173780 0.897325140 0.077889210 H2 H 0.208997120 0.934557110 0.103607730 H3 H -0.166588480 0.669391400 -0.258152790 H4 H -0.047399660 0.768436120 -0.170889280 H5 H -0.057722100 0.328204230 -0.188033930 H6 H 0.060566990 0.427747960 -0.099199640 H7 H 0.053167810 1.000239940 0.148287740 H8 H -0.258956250 0.429288780 -0.243478250 H9 H -0.178146170 0.339303270 -0.297551260 H10 H -0.209353780 0.478648420 -0.343202290 H11 H 0.149984300 0.625459100 -0.091836460 H12 H 0.374496700 0.788982120 0.011919890 #END data_NPL2016_Tm_DAVVUR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.6794 _cell_length_b 8.2171 _cell_length_c 6.5648 _cell_angle_alpha 102.3112 _cell_angle_beta 105.4538 _cell_angle_gamma 91.5811 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.901958740 0.937710290 0.701011780 C2 C 0.885210910 0.813499520 0.508787020 C3 C 0.796888700 0.826701210 0.317397050 C4 C 0.776309030 0.691298880 0.113292630 C5 C 0.723667120 0.965734940 0.316390490 C6 C 0.736696710 1.094178870 0.499153860 C7 C 0.655733440 1.245948350 0.493295700 C8 C 0.746405840 1.407494090 0.540981840 C9 C 0.558112860 1.229615490 0.268690610 C10 C 0.576218690 1.260154540 0.660567330 C11 C 0.828616480 1.076289690 0.689389440 C12 C 0.940705120 1.217353240 1.061452850 C13 C 0.991607050 0.934615300 0.910297540 C14 C 1.098954750 1.062936720 1.298188860 C15 C 1.115526900 1.187274030 1.490248520 C16 C 1.202749100 1.173396720 1.682328270 C17 C 1.222839020 1.308530500 1.886555900 C18 C 1.275259470 1.033732090 1.684074930 C19 C 1.262995140 0.905701280 1.501175130 C20 C 1.342370410 0.752597850 1.508532060 C21 C 1.250144330 0.591753530 1.455783770 C22 C 1.437212640 0.766775110 1.735002670 C23 C 1.424680080 0.738477910 1.345305430 C24 C 1.171952470 0.924106520 1.310276210 C25 C 1.061828050 0.784274970 0.936797790 C26 C 1.010032560 1.066434610 1.088481710 O1 O 0.847354480 1.204608740 0.868792710 O2 O 0.957571660 1.349604900 1.190929440 O3 O 1.154325800 0.796603180 1.130317010 O4 O 1.046082920 0.652554790 0.806527840 H1 H 0.940962360 0.706432240 0.513445550 H2 H 0.755228230 0.743277230 -0.030924470 H3 H 0.693670560 0.601909450 0.093992270 H4 H 0.862056470 0.621525680 0.117255270 H5 H 0.654671540 0.972692710 0.165139840 H6 H 0.819200830 1.427600260 0.697688030 H7 H 0.797041170 1.401553220 0.415443260 H8 H 0.688704880 1.515381670 0.540965800 H9 H 0.606857730 1.221623890 0.140595410 H10 H 0.487718050 1.120153420 0.225743230 H11 H 0.503617430 1.340208220 0.271281420 H12 H 0.515053150 1.144068410 0.631893450 H13 H 0.638865250 1.287191970 0.826459210 H14 H 0.512362200 1.361179310 0.644435770 H15 H 1.060289350 1.294762660 1.485059880 H16 H 1.240461360 1.255921590 2.030084550 H17 H 1.307445430 1.395798140 1.909399080 H18 H 1.138202430 1.380732100 1.879977590 H19 H 1.343243470 1.026087400 1.835968920 H20 H 1.179396720 0.572855550 1.297252880 H21 H 1.197077080 0.597501750 1.578095660 H22 H 1.307101900 0.483235700 1.457321890 H23 H 1.386272860 0.774737360 1.860288470 H24 H 1.508702920 0.875422320 1.781386080 H25 H 1.490677750 0.655324460 1.733239060 H26 H 1.487553450 0.853739640 1.377935720 H27 H 1.363791770 0.713809890 1.178325080 H28 H 1.486981450 0.635913330 1.361497520 #END data_NPL2016_Tm_DAVVUR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.7877 _cell_length_b 6.9796 _cell_length_c 7.6414 _cell_angle_alpha 104.6796 _cell_angle_beta 90.506 _cell_angle_gamma 104.8104 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.002840980 0.730462970 0.864362070 C2 C -0.077523500 0.532738580 0.783104250 C3 C -0.025882220 0.373227570 0.701037040 C4 C -0.112178750 0.163100700 0.609909640 C5 C 0.108082580 0.410237420 0.699785760 C6 C 0.193121430 0.600676500 0.779640760 C7 C 0.339834470 0.635132180 0.780504430 C8 C 0.375655760 0.436602580 0.685259120 C9 C 0.401423090 0.703889460 0.977517540 C10 C 0.397402130 0.798993890 0.679289350 C11 C 0.136315960 0.757631530 0.862940870 C12 C 0.181440000 1.107912630 1.052518820 C13 C -0.042137610 0.908354050 0.952488850 C14 C 0.042097540 1.093327720 1.042669970 C15 C -0.181740590 0.892327380 0.946502210 C16 C -0.002857670 1.270657640 1.132374380 C17 C 0.077603750 1.468032760 1.214597680 C18 C -0.136267050 1.242993860 1.135507580 C19 C 0.026056680 1.627008610 1.298397490 C20 C -0.192990170 1.399479930 1.220395590 C21 C 0.112297580 1.836790660 1.390653330 C22 C -0.107900900 1.589745090 1.300553000 C23 C -0.339673960 1.364516790 1.221220550 C24 C -0.375444790 1.562699500 1.317675080 C25 C -0.402258400 1.296026370 1.024784840 C26 C -0.396242970 1.200201550 1.322424040 O1 O 0.218016630 0.944635650 0.947448020 O2 O 0.265699590 1.247861100 1.142763670 O3 O -0.217970110 1.055550260 1.052301770 O4 O -0.266752290 0.749520120 0.861631610 H1 H -0.180246020 0.507775160 0.783691350 H2 H -0.128975980 0.144542020 0.464292940 H3 H -0.069532980 0.041657560 0.625438670 H4 H -0.205764300 0.139106670 0.666318510 H5 H 0.146187970 0.283163900 0.634835850 H6 H 0.341165450 0.315057490 0.753336790 H7 H 0.338077120 0.378969920 0.543023440 H8 H 0.480313970 0.468608570 0.688391610 H9 H 0.384746620 0.848157980 1.053617450 H10 H 0.362587730 0.586721880 1.048836760 H11 H 0.505257670 0.723836500 0.975854490 H12 H 0.358456960 0.747705970 0.537601780 H13 H 0.378139250 0.945766700 0.742182570 H14 H 0.501713030 0.823327340 0.680744570 H15 H 0.180317280 1.493173690 1.213350750 H16 H 0.127433460 1.855249260 1.536530650 H17 H 0.070498710 1.958635530 1.373785670 H18 H 0.206565410 1.860252360 1.336221830 H19 H -0.145930790 1.716448370 1.366803350 H20 H -0.341691490 1.684541390 1.249698560 H21 H -0.337137420 1.620077600 1.459599870 H22 H -0.480080970 1.530357830 1.315720240 H23 H -0.386083970 1.151530230 0.948269410 H24 H -0.363791330 1.413086590 0.953213400 H25 H -0.506015240 1.276454240 1.027580130 H26 H -0.356685340 1.251381000 1.463826240 H27 H -0.376880580 1.053684950 1.258871630 H28 H -0.500555780 1.175442560 1.321961040 #END data_NPL2016_Tm_DAWBEI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.9103 _cell_length_b 16.1127 _cell_length_c 10.6626 _cell_angle_alpha 90.0 _cell_angle_beta 98.0631 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726433200 0.064665250 0.453725990 C2 C 0.841385210 0.031326070 0.367273980 C3 C 0.998338460 0.077822440 0.337995550 C4 C 1.079034290 -0.024613780 0.192331710 C5 C 1.042780500 0.155716050 0.393329280 C6 C 0.933185240 0.190955350 0.479958280 C7 C 0.981564140 0.275610450 0.542098190 C8 C 1.170261670 0.312212760 0.504106130 C9 C 0.811256660 0.336004730 0.500400550 C10 C 1.011580070 0.266407590 0.687772490 C11 C 0.776961520 0.142667240 0.506801080 C12 C 0.513136810 0.106215260 0.594777290 C13 C 0.555011780 0.036252490 0.508141310 C14 C 0.442989080 -0.034575680 0.492404260 C15 C 0.275418120 -0.064131680 0.549890550 C16 C 0.477565750 -0.102344980 0.400168020 C17 C 0.170290640 -0.033778490 0.643837950 C18 C 0.221266760 -0.141047660 0.494182290 C19 C 0.018182590 -0.081734930 0.676879240 C20 C 0.069421580 -0.190662070 0.524472920 C21 C -0.031095270 -0.158166070 0.618007280 C22 C 0.016700800 -0.273992590 0.459186030 C23 C -0.042191800 0.013968950 0.837674120 C24 C -0.164673240 -0.312963930 0.503886890 C25 C 0.190490860 -0.334293380 0.490043130 C26 C -0.028513700 -0.261133510 0.314462080 O1 O 1.121194270 0.052131580 0.256259060 O2 O 0.649907340 0.167365570 0.589283730 O3 O 0.388083340 0.115512580 0.660844280 O4 O 0.340582700 -0.163418530 0.405676120 O5 O 0.595758150 -0.109625530 0.328697120 O6 O -0.096583810 -0.058462900 0.764928290 H1 H 0.805733530 -0.028118220 0.325082490 H2 H 1.078008760 -0.076131610 0.259192400 H3 H 0.937554360 -0.022434750 0.131517620 H4 H 1.195116730 -0.033897740 0.134555170 H5 H 1.167599110 0.187782750 0.365952900 H6 H 1.295532050 0.271458640 0.531264660 H7 H 1.157536800 0.323857750 0.402286570 H8 H 1.201103530 0.371519780 0.552435130 H9 H 0.787697110 0.342793520 0.397380010 H10 H 0.675742720 0.314170540 0.530568580 H11 H 0.844765410 0.397212260 0.542210770 H12 H 0.884176810 0.239615380 0.721980600 H13 H 1.137353540 0.226552090 0.718628540 H14 H 1.040049880 0.327251210 0.731929530 H15 H 0.208284850 0.024955330 0.687765150 H16 H -0.152222930 -0.191348030 0.648316190 H17 H -0.041665740 0.069046260 0.777603420 H18 H 0.102735120 0.006836350 0.893159280 H19 H -0.151471760 0.021192430 0.901073770 H20 H -0.292749040 -0.272851400 0.483543710 H21 H -0.141280110 -0.326489420 0.605334080 H22 H -0.198053150 -0.371552770 0.453953890 H23 H 0.223361430 -0.344330930 0.592209110 H24 H 0.321378390 -0.310518740 0.456054860 H25 H 0.154513260 -0.394316730 0.444812570 H26 H 0.093751480 -0.232950650 0.276035600 H27 H -0.156155970 -0.221012800 0.291342030 H28 H -0.061043080 -0.320885710 0.267607950 #END data_NPL2016_Tm_DAWBEI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 1/2+x,-y,1/2-z 4 1/2-x,1/2+y,-z _cell_length_a 10.485 _cell_length_b 12.5421 _cell_length_c 18.2817 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.460045750 0.156143070 0.479240980 C2 C 0.383284890 0.215249490 0.527471060 C3 C 0.358096150 0.321114670 0.510414230 C4 C 0.227048930 0.342170460 0.616070510 C5 C 0.407409850 0.368424440 0.446924010 C6 C 0.484437360 0.312878510 0.397759840 C7 C 0.537973670 0.363347210 0.327841870 C8 C 0.486529830 0.476833330 0.316355520 C9 C 0.684743030 0.367860150 0.333252880 C10 C 0.498251320 0.296282200 0.260696160 C11 C 0.507563280 0.207052190 0.416626140 C12 C 0.589835480 0.042338280 0.409730650 C13 C 0.509033660 0.046869390 0.478091710 C14 C 0.541204920 -0.148784690 0.522359330 C15 C 0.624077000 -0.206134510 0.476505020 C16 C 0.648597370 -0.312189630 0.493337850 C17 C 0.787331710 -0.330970260 0.390740770 C18 C 0.592994100 -0.361345680 0.554425080 C19 C 0.511310520 -0.307120520 0.601757410 C20 C 0.448490520 -0.359834500 0.668254670 C21 C 0.494334060 -0.475307980 0.678199650 C22 C 0.302462680 -0.360697660 0.657636330 C23 C 0.483196440 -0.297265000 0.738264180 C24 C 0.488368020 -0.201266040 0.582915320 C25 C 0.407186230 -0.036235870 0.590185600 C26 C 0.492213780 -0.039512000 0.523482870 O1 O 0.285608410 0.386762200 0.552914250 O2 O 0.584158170 0.139701550 0.375671160 O3 O 0.652302220 -0.027721010 0.383202080 O4 O 0.726352260 -0.376334080 0.452871460 O5 O 0.408764290 -0.134851700 0.622669850 O6 O 0.343840640 0.033576470 0.616326280 H1 H 0.345766620 0.178345860 0.575794130 H2 H 0.298279460 0.314110420 0.655424770 H3 H 0.163828840 0.275941310 0.601648220 H4 H 0.171585000 0.406351760 0.640419670 H5 H 0.382824450 0.450900960 0.437416830 H6 H 0.525640430 0.509152860 0.265605640 H7 H 0.514408490 0.530508080 0.360659420 H8 H 0.382610120 0.477655390 0.311831490 H9 H 0.724509440 0.403268760 0.283566040 H10 H 0.725358410 0.288370590 0.339622470 H11 H 0.714279070 0.416520670 0.379875780 H12 H 0.535481430 0.333183480 0.210884510 H13 H 0.394374270 0.292593970 0.256210540 H14 H 0.535031370 0.215245530 0.263680520 H15 H 0.666232410 -0.167874490 0.429970180 H16 H 0.717701300 -0.300690470 0.351235540 H17 H 0.851439460 -0.265982630 0.406537150 H18 H 0.842257350 -0.395215430 0.366083730 H19 H 0.616914210 -0.444013080 0.563701360 H20 H 0.446623170 -0.510209920 0.725610880 H21 H 0.471241930 -0.524883230 0.630850670 H22 H 0.597149840 -0.479369480 0.687619150 H23 H 0.256694490 -0.399188770 0.704461110 H24 H 0.264515490 -0.280105100 0.652809870 H25 H 0.276735290 -0.405216630 0.608392930 H26 H 0.443950200 -0.337955510 0.786139010 H27 H 0.586708510 -0.293121350 0.744906300 H28 H 0.445696790 -0.216324970 0.737014580 #END data_NPL2016_Tm_DAXSOM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.2186 _cell_length_b 16.7248 _cell_length_c 17.6247 _cell_angle_alpha 90.0 _cell_angle_beta 96.1254 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250150340 0.174167090 0.813813610 C2 C 0.329527020 0.191610850 0.889875720 C3 C 0.325240340 0.137510120 0.946742820 C4 C 0.249505670 0.061897130 0.937405030 C5 C 0.167959420 0.047329400 0.864019830 C6 C 0.164168920 0.098974730 0.804684470 C7 C 0.247949590 0.008922550 0.997721330 C8 C 0.296475260 0.034186070 1.076866870 C9 C 0.242792300 0.104320600 1.107535270 C10 C 0.287185080 0.127048280 1.182128790 C11 C 0.387136320 0.081065430 1.228908310 C12 C 0.439632330 0.010898190 1.198570420 C13 C 0.394188830 -0.012699890 1.124233460 C14 C 0.201136750 -0.074993250 0.988066430 C15 C 0.223824600 -0.119823880 0.922927650 C16 C 0.173736250 -0.197900040 0.914110820 C17 C 0.098273980 -0.234531130 0.969385520 C18 C 0.075763000 -0.190206330 1.034443400 C19 C 0.126496050 -0.112432420 1.043924900 C20 C 0.415142010 0.269986040 0.901297870 C21 C 0.536791380 0.272627740 0.847466150 C22 C 0.310521270 0.341552430 0.884478990 C23 C 0.487277450 0.278772170 0.983665910 C24 C 0.071678680 0.083068810 0.728684400 C25 C 0.172247240 0.076369730 0.664182300 C26 C -0.039350620 0.151470540 0.710904460 C27 C -0.014355500 0.004422570 0.730614280 C28 C 0.435618580 0.106739390 1.309579690 C29 C 0.045922470 -0.319638730 0.960372880 O1 O 0.254638690 0.220978250 0.759982550 H1 H 0.386648690 0.148389430 1.001319840 H2 H 0.101273350 -0.005727720 0.858805160 H3 H 0.164278160 0.140330990 1.072480290 H4 H 0.243202930 0.181243290 1.204610200 H5 H 0.517095240 -0.025823370 1.233716760 H6 H 0.435903910 -0.067506650 1.102021700 H7 H 0.285554530 -0.093942280 0.880176850 H8 H 0.194365110 -0.231194130 0.863548470 H9 H 0.016933180 -0.217052600 1.078110340 H10 H 0.106378640 -0.079269180 1.094498210 H11 H 0.611976400 0.222440010 0.859099630 H12 H 0.599219320 0.328066440 0.856647970 H13 H 0.491018450 0.269905820 0.788022510 H14 H 0.263815930 0.341521160 0.825150070 H15 H 0.370140940 0.397546220 0.896173860 H16 H 0.221934820 0.339414940 0.921079130 H17 H 0.406664350 0.280442990 1.024891020 H18 H 0.547758760 0.335045740 0.988749090 H19 H 0.564641630 0.230575850 0.999667810 H20 H 0.251993880 0.028417980 0.676526230 H21 H 0.230564360 0.132081690 0.657729070 H22 H 0.107160120 0.062392280 0.610224950 H23 H -0.108831330 0.138204050 0.658145430 H24 H 0.015730450 0.208152080 0.704251040 H25 H -0.109745420 0.157384370 0.756787260 H26 H 0.057587650 -0.047263770 0.741285600 H27 H -0.077937040 -0.004604000 0.675338480 H28 H -0.090590210 0.005385120 0.774077540 H29 H 0.491221120 0.164588460 1.310579750 H30 H 0.510494680 0.063415320 1.338785690 H31 H 0.342394360 0.113327240 1.342623610 H32 H 0.120745060 -0.360438570 0.993680900 H33 H 0.038625310 -0.338791000 0.900886090 H34 H -0.061406350 -0.326935120 0.980455110 #END data_NPL2016_Tm_DAXSOM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 16.7539 _cell_length_b 17.2112 _cell_length_c 18.5921 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.028122300 0.181640360 0.299577450 C2 C 0.021807510 0.195315760 0.378337060 C3 C 0.054146890 0.142933240 0.424183890 C4 C 0.093930710 0.072878950 0.400746370 C5 C 0.100622420 0.060933200 0.324051050 C6 C 0.071314390 0.111165290 0.274628760 C7 C 0.125517040 0.020532690 0.449509710 C8 C 0.138517720 0.041186500 0.525695590 C9 C 0.173889650 0.112047740 0.545407770 C10 C 0.186711360 0.130367090 0.617149070 C11 C 0.164723460 0.079036220 0.672056640 C12 C 0.130227220 0.008209330 0.652444970 C13 C 0.118062770 -0.010876930 0.580686730 C14 C 0.148650140 -0.058989810 0.428503870 C15 C 0.100505680 -0.104359510 0.383216120 C16 C 0.123214680 -0.179086430 0.363780190 C17 C 0.194664310 -0.211372640 0.388479570 C18 C 0.242489820 -0.166363840 0.434021110 C19 C 0.219760560 -0.092037870 0.454282230 C20 C -0.022686720 0.267493250 0.405164870 C21 C -0.110164400 0.265831550 0.378873390 C22 C 0.019269790 0.341293040 0.376585190 C23 C -0.023563060 0.272007280 0.487765110 C24 C 0.083128810 0.098499530 0.193734650 C25 C 0.124767990 0.169488210 0.159412670 C26 C 0.000711980 0.086294850 0.158008610 C27 C 0.134395730 0.026340800 0.178224350 C28 C 0.179118140 0.099485150 0.749769420 C29 C 0.218670330 -0.292868260 0.368367240 O1 O -0.002087170 0.227246370 0.256194610 H1 H 0.047352100 0.150766380 0.481410040 H2 H 0.134325230 0.010964130 0.306650060 H3 H 0.192393900 0.152132150 0.503732040 H4 H 0.214636040 0.185282100 0.630865390 H5 H 0.112700540 -0.032584790 0.694010770 H6 H 0.091446470 -0.066220140 0.566757780 H7 H 0.044298840 -0.080995370 0.364299230 H8 H 0.084621710 -0.213061540 0.329066110 H9 H 0.298376270 -0.190028970 0.453747110 H10 H 0.257730680 -0.058278050 0.489579140 H11 H -0.140074160 0.212994710 0.397403390 H12 H -0.113074360 0.267705110 0.320457140 H13 H -0.142481480 0.315838450 0.400587700 H14 H -0.011009810 0.393033120 0.397204320 H15 H 0.018347110 0.342933140 0.318109550 H16 H 0.081334260 0.343178910 0.394796140 H17 H -0.053100340 0.221747450 0.511957500 H18 H -0.056134410 0.323974580 0.504387320 H19 H 0.036730090 0.275909840 0.510037930 H20 H 0.088368050 0.221468680 0.164544320 H21 H 0.135374090 0.158219970 0.102289570 H22 H 0.182586840 0.180025180 0.184976520 H23 H -0.029659480 0.036082690 0.181510070 H24 H 0.008280580 0.075523340 0.100407610 H25 H -0.036842590 0.137323000 0.165056170 H26 H 0.194328100 0.031650280 0.201005670 H27 H 0.140703810 0.019494960 0.120078800 H28 H 0.107181530 -0.026817970 0.199095160 H29 H 0.152700990 0.056510600 0.785758590 H30 H 0.153673560 0.156246750 0.762909390 H31 H 0.243074270 0.102423400 0.761479650 H32 H 0.188882190 -0.311862020 0.319201450 H33 H 0.202740260 -0.333918910 0.411034230 H34 H 0.283072830 -0.297261650 0.360113450 #END data_NPL2016_Tm_DAXTIH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9758 _cell_length_b 8.2233 _cell_length_c 15.3735 _cell_angle_alpha 98.919 _cell_angle_beta 101.4193 _cell_angle_gamma 99.5185 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.223310390 0.135631050 0.412793980 C1 C 0.278255470 -0.086172120 0.734287020 C2 C 0.222259590 0.131571670 0.644598440 C3 C 0.234308460 0.085271480 0.484629840 C4 C 0.210164330 0.190141930 0.566587880 C5 C 0.262902780 -0.031550210 0.653078610 C6 C 0.326677360 0.061616560 0.895167400 C7 C 0.306078160 -0.333906370 0.807721350 C8 C 0.541793960 -0.483859700 0.798896560 C9 C 0.367213770 -0.224050990 0.754134740 C10 C 0.214693660 -0.000212000 0.809557900 C11 C 0.042188720 0.023104020 0.797066730 C12 C 0.285740710 -0.134107050 0.572251420 C13 C 0.271429310 -0.082813280 0.492171930 C14 C 0.390653250 -0.461912370 0.828692920 C15 C -0.016165720 0.105227830 0.867849180 C16 C 0.095863590 0.168827210 0.952863670 C17 C 0.520514930 -0.244420820 0.725702970 C18 C 0.268329890 0.145591740 0.965159220 C19 C 0.179022230 0.362612890 0.558581300 C20 C 0.631807350 -0.624344830 0.821332430 C21 C 0.034183600 0.262312020 1.028815760 C22 C 0.605576840 -0.372008070 0.747744360 C23 C 0.286168110 -0.190987830 0.407203490 H1 H 0.208515850 0.211413610 0.704703650 H2 H 0.460319420 0.043846780 0.906161850 H3 H 0.189990610 -0.318672290 0.832000630 H4 H -0.046449820 -0.025399280 0.731546670 H5 H 0.307160300 -0.259744310 0.575975620 H6 H 0.339349460 -0.546151150 0.869250800 H7 H -0.150952080 0.120020910 0.856882750 H8 H 0.575256440 -0.156704810 0.688041390 H9 H 0.357774980 0.193861920 1.030608340 H10 H 0.147252820 0.424626810 0.619548420 H11 H 0.072741590 0.355933000 0.500250770 H12 H 0.294234520 0.440478610 0.546583680 H13 H 0.644170110 -0.633317690 0.892436960 H14 H 0.762270630 -0.606411610 0.807892410 H15 H 0.557423790 -0.745538520 0.780789740 H16 H 0.068367280 0.398274970 1.032768920 H17 H 0.094413580 0.236457030 1.094135880 H18 H -0.107412710 0.228066130 1.019040000 H19 H 0.724744550 -0.383770370 0.725620640 H20 H 0.326441620 -0.306946170 0.420656380 H21 H 0.380160620 -0.122907750 0.375912030 H22 H 0.161506280 -0.222720230 0.357177600 #END data_NPL2016_Tm_DAXTIH02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.972 _cell_length_b 17.482 _cell_length_c 8.4189 _cell_angle_alpha 90.0 _cell_angle_beta 98.6694 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.498724860 0.144219410 0.372294530 C2 C 0.510198190 0.222746470 0.436752000 C3 C 0.603826120 0.258359710 0.452443270 C4 C 0.697175720 0.221633950 0.414357550 C5 C 0.685660220 0.144087870 0.353705670 C6 C 0.593101100 0.106883520 0.330527790 C7 C 0.792867100 0.258849560 0.436844230 C8 C 0.799178110 0.343083110 0.440632720 C9 C 0.728163990 0.388232220 0.338746650 C10 C 0.733162130 0.467589690 0.345086360 C11 C 0.808314410 0.505104690 0.453873290 C12 C 0.879026670 0.460227530 0.556257080 C13 C 0.875011930 0.381061860 0.549653160 C14 C 0.892313580 0.216710780 0.458233240 C15 C 0.903069260 0.145166690 0.535563310 C16 C 0.996171030 0.105002890 0.550666150 C17 C 1.082450010 0.133764450 0.488217600 C18 C 1.072100150 0.204698840 0.410984790 C19 C 0.979284460 0.245447970 0.396273260 C20 C 0.414734220 0.258798190 0.484927100 C21 C 0.579588330 0.028312100 0.259091520 C22 C 0.814419850 0.591107840 0.460623720 C23 C 1.182875810 0.089238270 0.504185000 O1 O 0.413852040 0.111242980 0.353781310 H1 H 0.611436390 0.315183760 0.504078670 H2 H 0.753198720 0.116919910 0.316675930 H3 H 0.670304580 0.360529490 0.251450060 H4 H 0.677946400 0.500962670 0.263553230 H5 H 0.937651150 0.487944310 0.642847140 H6 H 0.929918260 0.347681570 0.631264970 H7 H 0.838512210 0.122476260 0.588610950 H8 H 1.002420850 0.050501900 0.613037590 H9 H 1.137582910 0.228165720 0.360806780 H10 H 0.973102720 0.299766070 0.333843220 H11 H 0.428831590 0.318390820 0.520381340 H12 H 0.389213550 0.227470560 0.584586140 H13 H 0.349866210 0.256010940 0.385839670 H14 H 0.649511520 0.009722650 0.212273480 H15 H 0.513260160 0.027067120 0.162289010 H16 H 0.561739780 -0.013066810 0.348662560 H17 H 0.814452650 0.611916420 0.583137780 H18 H 0.748733170 0.617326570 0.383538770 H19 H 0.886224840 0.611656650 0.421433810 H20 H 1.172351810 0.035663530 0.436402040 H21 H 1.210286970 0.074268690 0.629577440 H22 H 1.244229860 0.121844000 0.459443620 #END data_NPL2016_Tm_DBXZCP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 24.9911 _cell_length_b 14.548 _cell_length_c 4.9968 _cell_angle_alpha 90.0 _cell_angle_beta 109.371 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.248435680 0.699910320 0.851655490 O2 O 0.336374030 0.820908020 0.976096970 N1 N 0.320004330 0.478319820 1.299367410 N2 N 0.445102130 0.636255560 1.476550470 C1 C 0.216675030 0.660507430 0.995828990 C2 C 0.164657040 0.695126560 0.996514760 C3 C 0.134883800 0.649100020 1.147213800 C4 C 0.156483710 0.568919190 1.296526440 C5 C 0.208319320 0.534842650 1.295305210 C6 C 0.239143540 0.579600870 1.146425430 C7 C 0.294852210 0.546244650 1.150020820 C8 C 0.376461040 0.457812290 1.292749230 C9 C 0.421684470 0.478205500 1.580493590 C10 C 0.425121450 0.579983070 1.664724630 C11 C 0.413139370 0.701279230 1.344718900 C12 C 0.430846380 0.766023760 1.163444710 C13 C 0.487634250 0.771577700 1.177688790 C14 C 0.504624450 0.832158240 1.006907370 C15 C 0.464623750 0.889069260 0.818939410 C16 C 0.408048810 0.885874330 0.803746230 C17 C 0.391228110 0.825345740 0.977305570 C18 C 0.291866490 0.825730880 0.710153350 C19 C 0.238375670 0.792309800 0.757357400 H1 H 0.147102100 0.756808120 0.879320440 H2 H 0.094451820 0.676259740 1.146525950 H3 H 0.133048890 0.533487170 1.412943960 H4 H 0.226609460 0.473135130 1.410772630 H5 H 0.314094870 0.584624580 1.017064340 H6 H 0.378713390 0.384904850 1.243404080 H7 H 0.386211650 0.497356630 1.126819560 H8 H 0.412420970 0.437829860 1.744613400 H9 H 0.462992760 0.456244690 1.572523450 H10 H 0.455996250 0.586924770 1.878493730 H11 H 0.383845640 0.603410560 1.672761190 H12 H 0.371197550 0.713370630 1.362355820 H13 H 0.285218200 0.896367020 0.629121470 H14 H 0.302100540 0.782194620 0.555014210 H15 H 0.202346210 0.797064730 0.559435140 H16 H 0.229689340 0.834741270 0.919267600 H17 H 0.517526010 0.725897510 1.324093910 H18 H 0.548724560 0.835307660 1.019924710 H19 H 0.477435600 0.936605470 0.684495980 H20 H 0.377253710 0.930905280 0.659766370 #END data_NPL2016_Tm_DBXZCP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.0333 _cell_length_b 15.2805 _cell_length_c 11.3362 _cell_angle_alpha 90.0 _cell_angle_beta 94.1578 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.162272730 0.387847440 0.958487880 O2 O 0.143361800 0.274888700 1.138129700 N1 N 0.496441840 0.446867190 1.368938230 N2 N 0.500025900 0.598065310 1.110618780 C1 C 0.334875650 0.428750320 0.889723220 C2 C 0.074518880 0.301205990 0.933304400 C3 C -0.055040440 0.270407370 1.042279360 C4 C 0.064861900 0.270041500 1.251082050 C5 C -0.137132620 0.214177210 1.282821150 C6 C -0.209057310 0.213046300 1.399064210 C7 C -0.081340270 0.267724540 1.483770110 C8 C 0.118775430 0.323488760 1.451633690 C9 C 0.194492080 0.326080530 1.335356640 C10 C 0.406369310 0.385604500 1.301449610 C11 C 0.710789210 0.500486680 1.328161470 C12 C 0.632978250 0.597488560 1.323554440 C13 C 0.412432310 0.618283510 1.227023090 C14 C 0.376546180 0.536942780 1.053745930 C15 C 0.448518460 0.506634890 0.937171970 C16 C 0.629887860 0.551944740 0.872423600 C17 C 0.697805540 0.521472130 0.763085220 C18 C 0.583517640 0.444471490 0.717371570 C19 C 0.402239080 0.397740630 0.780117460 H1 H 0.244361690 0.259179520 0.917039690 H2 H -0.069509930 0.299184790 0.855959950 H3 H -0.222931810 0.312794380 1.060076350 H4 H -0.128341230 0.203399290 1.027838120 H5 H -0.236875830 0.171567650 1.217408490 H6 H -0.365403200 0.169196630 1.423265400 H7 H -0.137763150 0.266642470 1.574174440 H8 H 0.220810960 0.367158150 1.515061420 H9 H 0.480752890 0.374013010 1.214410960 H10 H 0.767652820 0.479149150 1.240878040 H11 H 0.883838160 0.492428040 1.391529320 H12 H 0.809601480 0.636138260 1.307276890 H13 H 0.566211590 0.616973530 1.409411070 H14 H 0.230140750 0.582386890 1.244934080 H15 H 0.367831710 0.688344550 1.229982290 H16 H 0.210354120 0.502467570 1.090109690 H17 H 0.715939760 0.611301020 0.910870000 H18 H 0.838541180 0.557359880 0.713726310 H19 H 0.634995590 0.420193620 0.632126780 H20 H 0.314942710 0.338044410 0.743549780 #END data_NPL2016_Tm_DCDHNQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6464 _cell_length_b 5.5725 _cell_length_c 16.0388 _cell_angle_alpha 90.0 _cell_angle_beta 91.7004 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.248537010 0.597829710 0.664212790 Cl2 Cl 0.450570170 0.989197280 0.664537610 C1 C 0.259986230 0.810396230 0.586925130 C2 C 0.169847830 0.801255850 0.519159830 C3 C 0.176198350 0.978788550 0.452872790 C4 C 0.092777560 0.976202020 0.387914950 C5 C 0.098991250 1.148684700 0.323310840 C6 C 0.345121730 0.975430200 0.587084650 C7 C 0.353623330 1.157184790 0.519439710 C8 C 0.265188870 1.153376460 0.453353590 C9 C 0.269859770 1.322384240 0.388680800 C10 C 0.184765000 1.316700010 0.323737890 O1 O 0.093717410 0.647438750 0.520535410 O2 O 0.006614390 0.819123570 0.383690880 O3 O 0.433462410 1.302714970 0.520679450 O4 O 0.349144450 1.494208570 0.386037860 H1 H 0.015214730 0.711636400 0.432429280 H2 H 0.033659350 1.143005160 0.273904850 H3 H 0.404895580 1.466967030 0.432584280 H4 H 0.189979830 1.449497700 0.274726070 #END data_NPL2016_Tm_DCDHNQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.446 _cell_length_b 7.2886 _cell_length_c 10.0442 _cell_angle_alpha 90.0 _cell_angle_beta 101.2687 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.038467420 0.188372670 0.215112190 C2 C 0.007687590 0.245599260 0.070910480 C3 C 0.074416270 0.220370980 -0.018982390 C4 C 0.047933810 0.272139670 -0.155694330 C5 C 0.112937650 0.247936410 -0.243196440 C6 C 0.200643710 0.175612850 -0.195925270 C7 C 0.228939570 0.122941890 -0.058159040 C8 C 0.165499400 0.145256460 0.030110570 C9 C 0.194278450 0.089906520 0.171343730 C10 C 0.124985460 0.116208320 0.261688920 O1 O -0.071614390 0.311624880 0.031647010 O2 O -0.036302810 0.342355290 -0.208842940 O3 O 0.315329110 0.053613830 -0.019338520 O4 O 0.272619280 0.023306830 0.216845100 Cl1 Cl -0.042932640 0.220274220 0.317487950 Cl2 Cl 0.162284650 0.048969200 0.427913020 H1 H 0.090774320 0.288445120 -0.348302920 H2 H 0.250720430 0.156694530 -0.262104730 H3 H -0.071995180 0.352234490 -0.134682890 H4 H 0.322673680 0.022611780 0.077983300 #END data_NPL2016_Tm_DCHXCS01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 8.3746 _cell_length_b 12.6428 _cell_length_c 10.4501 _cell_angle_alpha 90.0 _cell_angle_beta 105.9151 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.039700660 0.590382280 0.826206210 O2 O 0.222474680 0.519711820 0.639265240 O3 O 0.254037170 0.338392060 0.382910750 O4 O -0.041570770 0.409511530 0.173804310 O5 O -0.215038870 0.482222220 0.361569120 O6 O -0.253334400 0.663231510 0.616357570 C1 C 0.202417270 0.620850260 0.825949740 C2 C 0.284782030 0.527810530 0.778967470 C3 C 0.290154200 0.434673510 0.582705690 C4 C 0.172585200 0.412187630 0.446667350 C5 C 0.150674630 0.269459550 0.288110520 C6 C -0.065776680 0.674223670 0.843871060 C7 C -0.194905440 0.627601360 0.906021150 C8 C -0.311820350 0.714013250 0.930471260 C9 C -0.393849770 0.774510160 0.802129540 C10 C 0.262738900 0.181475490 0.260967030 C11 C -0.202606030 0.376918400 0.175890130 C12 C -0.288224510 0.467806200 0.223969680 C13 C -0.287649100 0.564695520 0.418407540 C14 C -0.171020880 0.588629760 0.554345160 C15 C -0.150235810 0.731443570 0.712480380 C16 C 0.065127490 0.326173290 0.156598610 C17 C 0.193635210 0.372617150 0.093693250 C18 C 0.310493090 0.286336500 0.068823630 C19 C 0.393117590 0.225843880 0.197080370 C20 C -0.263086700 0.819288170 0.738898220 H1 H 0.274103540 0.643724680 0.926992200 H2 H 0.201407630 0.688003260 0.759277830 H3 H 0.420130960 0.540178090 0.807220640 H4 H 0.258926970 0.455427560 0.827922820 H5 H 0.302850780 0.363751460 0.645431540 H6 H 0.413906680 0.455042680 0.572983950 H7 H 0.142948730 0.485236150 0.389347360 H8 H 0.055355080 0.380305560 0.456900950 H9 H 0.055823640 0.235719530 0.330986090 H10 H 0.008629890 0.733310370 0.912448900 H11 H -0.130842810 0.587532940 0.998522830 H12 H -0.265547630 0.567814070 0.838023640 H13 H -0.406419840 0.678906430 0.971630160 H14 H -0.241130020 0.769524710 1.005641320 H15 H -0.471312680 0.838592450 0.822361230 H16 H -0.475170620 0.721170380 0.730859660 H17 H 0.185445350 0.122606750 0.195176620 H18 H 0.322370010 0.141900940 0.354893550 H19 H -0.275332650 0.353399240 0.075376870 H20 H -0.197753110 0.309303650 0.242669730 H21 H -0.421333250 0.449470170 0.204339880 H22 H -0.276023230 0.539865010 0.168556130 H23 H -0.304668390 0.635934410 0.355871080 H24 H -0.410068550 0.540960080 0.428215980 H25 H -0.141403420 0.516199530 0.612908580 H26 H -0.053790290 0.620402190 0.543894320 H27 H -0.054492510 0.765286290 0.670645790 H28 H -0.008836900 0.266612830 0.088495810 H29 H 0.128982090 0.412504040 0.001204720 H30 H 0.264515010 0.432586340 0.161250410 H31 H 0.404461270 0.321524250 0.027034390 H32 H 0.239498900 0.230759170 -0.006125110 H33 H 0.470610940 0.161691960 0.177090360 H34 H 0.474651630 0.279294870 0.268064150 H35 H -0.186252830 0.878052340 0.805216660 H36 H -0.322087380 0.858876060 0.644874900 #END data_NPL2016_Tm_DCHXCS02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 -x,1/2+y,1/2-z 4 1/2+x,-y,1/2-z _cell_length_a 9.8239 _cell_length_b 29.1375 _cell_length_c 7.3293 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.393724400 0.390618760 0.364510880 O2 O 0.427965270 0.485328810 0.256340200 O3 O 0.402436840 0.605988680 0.334599510 O4 O 0.602357130 0.609107590 0.635711500 O5 O 0.569733860 0.515191680 0.743507640 O6 O 0.595457090 0.394476860 0.665803910 C1 C 0.437952850 0.405708320 0.190636590 C2 C 0.366967690 0.450616920 0.149705460 C3 C 0.363023680 0.528632470 0.244383090 C4 C 0.430528020 0.559646230 0.384329980 C5 C 0.395585630 0.637960550 0.481092040 C6 C 0.461498540 0.351427060 0.436409510 C7 C 0.367441590 0.330369380 0.579295060 C8 C 0.430246990 0.287128750 0.664138180 C9 C 0.572437950 0.296842040 0.741319510 C10 C 0.334127730 0.682021370 0.402565170 C11 C 0.558833150 0.594624640 0.810604670 C12 C 0.629249900 0.549690800 0.852741350 C13 C 0.633274680 0.471705580 0.757115110 C14 C 0.566263470 0.440752250 0.616500600 C15 C 0.602062640 0.362488990 0.519473720 C16 C 0.536469390 0.648704280 0.564041390 C17 C 0.631320850 0.669341700 0.421298500 C18 C 0.569846070 0.712748650 0.336315290 C19 C 0.427596400 0.703550220 0.258602260 C20 C 0.664765210 0.318493910 0.596382160 H1 H 0.411514670 0.380112890 0.086013630 H2 H 0.548354950 0.411177710 0.186377280 H3 H 0.376552950 0.458633960 0.003419900 H4 H 0.258264380 0.447215470 0.182312150 H5 H 0.253264670 0.525409620 0.270354240 H6 H 0.376307390 0.543545850 0.107663840 H7 H 0.392681120 0.552059580 0.521238980 H8 H 0.539818720 0.553022210 0.385732190 H9 H 0.328483980 0.624043300 0.587628350 H10 H 0.478203390 0.326420090 0.325672220 H11 H 0.269360060 0.322853160 0.515615200 H12 H 0.349702530 0.356193070 0.684957290 H13 H 0.363330760 0.273834370 0.771058310 H14 H 0.437473700 0.260201640 0.559825840 H15 H 0.618393830 0.265172490 0.792705750 H16 H 0.564282430 0.320507420 0.856581940 H17 H 0.234752680 0.673851640 0.343957390 H18 H 0.316983310 0.706338490 0.514382460 H19 H 0.586230950 0.620426030 0.913994620 H20 H 0.448328020 0.589398750 0.816020130 H21 H 0.617395800 0.541496980 0.998566690 H22 H 0.738436120 0.553079920 0.823094700 H23 H 0.743352730 0.474515860 0.732809540 H24 H 0.618357520 0.456943480 0.893795350 H25 H 0.604143080 0.448560470 0.479788880 H26 H 0.456821660 0.447111870 0.615079090 H27 H 0.668600450 0.376589990 0.412599350 H28 H 0.520688710 0.673753520 0.674863400 H29 H 0.729547360 0.676541410 0.485155530 H30 H 0.648366080 0.643426200 0.315801000 H31 H 0.637207380 0.725796820 0.229407480 H32 H 0.563340210 0.739718470 0.440550310 H33 H 0.382527610 0.735370680 0.207302320 H34 H 0.435475260 0.679949240 0.143086960 H35 H 0.765013510 0.326347100 0.652923680 H36 H 0.680478720 0.294269260 0.483847360 #END data_NPL2016_Tm_DCLANT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.39 _cell_length_b 16.6258 _cell_length_c 4.0357 _cell_angle_alpha 104.0039 _cell_angle_beta 90.0531 _cell_angle_gamma 81.7794 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.670745150 0.122218630 0.073062400 Cl2 Cl 1.329307510 -0.122224800 -0.073039990 C1 C 1.127927380 0.179434330 -0.283401700 C2 C 0.990914000 0.157404940 -0.171069580 C3 C 0.992462350 0.079040340 -0.083999510 C4 C 0.854650820 0.053956170 0.032242190 C5 C 1.143324730 0.023046720 -0.117471740 C6 C 1.283280530 0.048904740 -0.235963440 C7 C 1.276031790 0.124480410 -0.316270870 C8 C 0.871992300 -0.179430730 0.283417710 C9 C 1.009000320 -0.157398400 0.171114820 C10 C 1.007593770 -0.079050720 0.083983230 C11 C 1.145402870 -0.053968250 -0.032247970 C12 C 0.856721930 -0.023052950 0.117454250 C13 C 0.716736370 -0.048895820 0.235929290 C14 C 0.723910100 -0.124460560 0.316263270 H1 H 1.123760180 0.239255280 -0.347976190 H2 H 0.878391080 0.199392880 -0.146340210 H3 H 1.396193320 0.007210240 -0.261236520 H4 H 1.383933860 0.142710350 -0.405714090 H5 H 0.876153020 -0.239254580 0.347959420 H6 H 1.121502130 -0.199407220 0.146424930 H7 H 0.603847970 -0.007184200 0.261174520 H8 H 0.615979110 -0.142668370 0.405685930 Cl3 Cl 0.169928140 0.621754520 0.170717720 Cl4 Cl 0.829197070 0.378023400 -0.171848590 C15 C 0.627276270 0.679376620 0.641438400 C16 C 0.490300930 0.657175050 0.485025020 C17 C 0.491869530 0.578880070 0.241334470 C18 C 0.354025800 0.553699000 0.075013690 C19 C 0.642905770 0.523058130 0.162902130 C20 C 0.782879580 0.549043250 0.333070680 C21 C 0.775535210 0.624573940 0.564423840 C22 C 0.371758990 0.320457100 -0.642591470 C23 C 0.508791880 0.342595190 -0.486241280 C24 C 0.507263580 0.420898080 -0.242545490 C25 C 0.645106990 0.446085200 -0.076211070 C26 C 0.356229190 0.476733910 -0.164109430 C27 C 0.216230770 0.450792380 -0.334283320 C28 C 0.223524620 0.375270160 -0.565609530 H9 H 0.622963260 0.739165900 0.825528440 H10 H 0.377647360 0.699036130 0.544253420 H11 H 0.895910760 0.507471230 0.275020430 H12 H 0.883481730 0.642877090 0.690219980 H13 H 0.376020920 0.260673690 -0.826709400 H14 H 0.621406750 0.300702590 -0.545478570 H15 H 0.103232570 0.492392410 -0.276246330 H16 H 0.115589170 0.356994670 -0.691536680 #END data_NPL2016_Tm_DCLANT10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 7.0706 _cell_length_b 18.0602 _cell_length_c 8.7027 _cell_angle_alpha 90.0 _cell_angle_beta 106.7154 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.249431640 0.301309500 0.542676980 Cl2 Cl 0.115220430 0.116206070 -0.094746510 C1 C 0.241147370 0.133029830 0.521884550 C2 C 0.240250590 0.057489330 0.526467030 C3 C 0.210041370 0.015916190 0.383027630 C4 C 0.181593770 0.050897990 0.239138020 C5 C 0.181321650 0.129757970 0.228403510 C6 C 0.123559400 0.284520840 -0.073990940 C7 C 0.124545590 0.360059550 -0.078226010 C8 C 0.154697890 0.401672000 0.065111760 C9 C 0.183113740 0.366644200 0.208942170 C10 C 0.183340690 0.287773670 0.219521740 C11 C 0.211965920 0.249623210 0.364686580 C12 C 0.212067180 0.172157120 0.374406030 C13 C 0.152698640 0.167901800 0.083228880 C14 C 0.152601730 0.245371450 0.073489960 H1 H 0.264161290 0.164585560 0.631166060 H2 H 0.262665140 0.029085950 0.639948810 H3 H 0.209588010 -0.044026110 0.387929610 H4 H 0.158656800 0.019025850 0.130289750 H5 H 0.100545870 0.253030860 -0.183352070 H6 H 0.102171640 0.388500810 -0.191673640 H7 H 0.155140860 0.461611260 0.060176390 H8 H 0.205986050 0.398464680 0.317849370 #END data_NPL2016_Tm_DEFDUN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.7666 _cell_length_b 7.9811 _cell_length_c 15.0261 _cell_angle_alpha 90.0 _cell_angle_beta 113.7793 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.245022310 0.225347210 0.720011680 C1 C 0.259420780 -0.238918410 0.893735930 C2 C 0.251640020 -0.081189490 0.931345490 C3 C 0.247585290 0.062270070 0.878689370 C4 C 0.250616310 0.045671880 0.787142090 C5 C 0.256675400 -0.111381460 0.748262420 C6 C 0.260779040 -0.254063240 0.802096800 N1 N 0.275867540 -0.393368100 0.950583220 N2 N 0.231562760 -0.059343210 1.024518950 O1 O 0.182788710 -0.513223640 0.906756780 O2 O 0.384519000 -0.389542680 1.035932150 O3 O 0.118204770 -0.149896950 1.038023580 O4 O 0.323918530 0.052253230 1.077773160 H1 H 0.241721740 0.183779510 0.909059530 H2 H 0.265551370 -0.377851210 0.773906780 H3 H 0.258644940 -0.121791690 0.676934870 #END data_NPL2016_Tm_DEFDUN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.0533 _cell_length_b 5.6015 _cell_length_c 12.1121 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.273877790 0.414872870 0.569348660 C1 C 0.074723760 -0.190143940 0.424429110 C2 C 0.054305840 -0.112587940 0.531721320 C3 C 0.114708170 0.073727210 0.576790090 C4 C 0.197051760 0.180751780 0.513225600 C5 C 0.219350610 0.103025400 0.406398380 C6 C 0.157491770 -0.083204120 0.362153660 N1 N 0.005260960 -0.372810250 0.370213330 N2 N -0.025035220 -0.235849140 0.605646650 O1 O 0.052308030 -0.509388580 0.307238390 O2 O -0.093862780 -0.367012260 0.389782390 O3 O -0.022265990 -0.453066740 0.605469740 O4 O -0.082813910 -0.109307090 0.663918820 H1 H 0.097558960 0.131949350 0.660106650 H2 H 0.172168190 -0.146712220 0.279121860 H3 H 0.283750670 0.188052700 0.358280540 #END data_NPL2016_Tm_DEFQIP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.1298 _cell_length_b 4.6618 _cell_length_c 20.2919 _cell_angle_alpha 90.0 _cell_angle_beta 98.9758 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.285293380 0.483558710 0.177103170 O2 O 0.118697450 0.493572670 0.126225890 O3 O 0.073774230 -0.166953990 -0.049397560 N1 N 0.339187900 -0.098845280 0.025234220 N2 N 0.148669390 0.099337530 0.038047870 C1 C 0.217399280 0.402319090 0.134194790 C2 C 0.231743360 0.187482060 0.082589860 C3 C 0.326577120 0.086657190 0.074730790 C4 C 0.260348910 -0.189776520 -0.017562790 C5 C 0.153028130 -0.094454110 -0.013536480 C6 C 0.281870140 -0.386721830 -0.070613460 C7 C 0.385198900 -0.427650950 -0.079257340 C8 C 0.410068390 -0.610762620 -0.128098830 C9 C 0.332493950 -0.758525610 -0.169434480 C10 C 0.230103620 -0.720276540 -0.161368150 C11 C 0.204332720 -0.535696060 -0.112645820 C12 C 0.091896650 0.695529310 0.175347970 C13 C 0.053880390 0.537093450 0.232117650 H1 H 0.076835490 0.163837890 0.043568190 H2 H 0.394396680 0.154501820 0.108330490 H3 H 0.444652940 -0.313025300 -0.046774040 H4 H 0.490032190 -0.638679940 -0.134164440 H5 H 0.351988340 -0.901821120 -0.207652770 H6 H 0.169432720 -0.834253480 -0.193247450 H7 H 0.124780460 -0.504800830 -0.106986390 H8 H 0.031866980 0.828968000 0.147600030 H9 H 0.159519960 0.825886340 0.192971950 H10 H -0.012496530 0.402525390 0.213572970 H11 H 0.030501910 0.691589400 0.267431920 H12 H 0.114915470 0.402982800 0.258834740 #END data_NPL2016_Tm_DEFQIP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4859 _cell_length_b 20.4713 _cell_length_c 8.4289 _cell_angle_alpha 90.0 _cell_angle_beta 101.7212 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.058533970 0.624244200 0.467238350 O2 O -0.125262110 0.597472470 0.640492030 O3 O 0.176350170 0.447821520 1.022189880 N1 N 0.416494080 0.476343140 0.700701360 N2 N 0.116105810 0.516383500 0.807835620 C1 C 0.028395170 0.593300080 0.580703480 C2 C 0.155592640 0.544608470 0.672134440 C3 C 0.306460320 0.523253920 0.620205700 C4 C 0.382669430 0.449033440 0.832533070 C5 C 0.221354400 0.468654380 0.900348500 C6 C 0.511041350 0.398542670 0.911883420 C7 C 0.666607230 0.385280860 0.847312690 C8 C 0.791543130 0.338276030 0.916305310 C9 C 0.764519720 0.303158200 1.051462560 C10 C 0.611440050 0.315727900 1.116411710 C11 C 0.485290610 0.362958540 1.048107110 C12 C -0.258741080 0.645916970 0.566977660 C13 C -0.211869930 0.712764560 0.641634430 H1 H 0.006377820 0.531716830 0.850828740 H2 H 0.341138960 0.543657660 0.512089700 H3 H 0.686024280 0.412674360 0.742483980 H4 H 0.910546040 0.328857230 0.864957290 H5 H 0.862355810 0.266366270 1.105415770 H6 H 0.589402150 0.288695590 1.221316160 H7 H 0.367233230 0.372697020 1.099328110 H8 H -0.387472650 0.627532340 0.590295010 H9 H -0.263169480 0.646380130 0.436942190 H10 H -0.206223650 0.711665100 0.772093690 H11 H -0.316580020 0.747912110 0.587443670 H12 H -0.081089690 0.729634840 0.619013680 #END data_NPL2016_Tm_DESKER # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.2019 _cell_length_b 9.7701 _cell_length_c 13.2323 _cell_angle_alpha 90.0 _cell_angle_beta 100.8699 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.740248720 0.066675330 0.896749630 Cl2 Cl 0.725659100 0.230874870 1.109528160 O1 O 0.279089320 0.432022240 1.075133750 N1 N 0.135624530 0.379430800 0.906036880 N2 N 0.136614440 0.313576300 0.817672220 C1 C 0.318065070 0.222301610 0.818066470 C2 C 0.509756930 0.191525680 0.907788370 C3 C 0.505903850 0.259478920 0.997302390 C4 C 0.304858370 0.364197500 1.001071800 H1 H -0.008493450 0.449586450 0.903685950 H2 H 0.319741740 0.168771560 0.746650480 #END data_NPL2016_Tm_DESKER01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.3491 _cell_length_b 14.4914 _cell_length_c 8.4921 _cell_angle_alpha 90.0 _cell_angle_beta 96.6678 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.196202330 0.188080840 0.053607310 Cl2 Cl 0.268526540 -0.027451520 0.156309860 O1 O 0.725480860 -0.047136080 0.396510220 N1 N 0.830506160 0.105408870 0.402712830 N2 N 0.805613400 0.194359050 0.362614980 C1 C 0.616155290 0.215942430 0.259628180 C2 C 0.439910120 0.149045580 0.190136050 C3 C 0.467992740 0.058651490 0.232060430 C4 C 0.678975630 0.030450030 0.348743990 H1 H 0.980961610 0.090803360 0.482383820 H2 H 0.595291600 0.287910030 0.226985820 #END data_NPL2016_Tm_DETBAA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 2/3+x,1/3+y,1/3+z 5 2/3-y,1/3+x-y,1/3+z 6 2/3-x+y,1/3-x,1/3+z 7 1/3+x,2/3+y,2/3+z 8 1/3-y,2/3+x-y,2/3+z 9 1/3-x+y,2/3-x,2/3+z 10 -x,-y,-z 11 +y,-x+y,-z 12 +x-y,+x,-z 13 1/3-x,2/3-y,2/3-z 14 1/3+y,2/3-x+y,2/3-z 15 1/3+x-y,2/3+x,2/3-z 16 2/3-x,1/3-y,1/3-z 17 2/3+y,1/3-x+y,1/3-z 18 2/3+x-y,1/3+x,1/3-z _cell_length_a 27.5909 _cell_length_b 27.5909 _cell_length_c 6.9952 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083197960 0.372919520 0.412726730 C2 C 0.064124260 0.491552650 0.620154460 C3 C 0.106298810 0.491438280 0.305037220 C4 C 0.149406180 0.480365550 0.401826550 C5 C 0.148275630 0.480357930 0.620190440 C6 C 0.208679980 0.525841110 0.336348450 C7 C 0.228453330 0.583610130 0.423505170 C8 C 0.138122440 0.421624890 0.338058540 N1 N 0.107265710 0.487682520 0.707374990 N2 N 0.068037400 0.495618900 0.422295650 O1 O 0.027210810 0.492701780 0.708780310 O2 O 0.104329860 0.495522310 0.133431270 O3 O 0.181276650 0.473951690 0.715258660 H1 H 0.105516890 0.485393040 0.851872650 H2 H 0.082310400 0.371487950 0.568855660 H3 H 0.046939040 0.375542120 0.363589110 H4 H 0.077972100 0.333170670 0.361877550 H5 H 0.038134150 0.500760370 0.357276250 H6 H 0.207550060 0.527582200 0.180648430 H7 H 0.237639230 0.511411470 0.375688670 H8 H 0.197611160 0.597085510 0.403687200 H9 H 0.236173560 0.583665250 0.576647120 H10 H 0.267421480 0.614925970 0.356757830 H11 H 0.173238530 0.417557730 0.389798270 H12 H 0.138983990 0.421613310 0.182007650 #END data_NPL2016_Tm_DETBAA03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.8012 _cell_length_b 23.209 _cell_length_c 6.9319 _cell_angle_alpha 90.0 _cell_angle_beta 89.8492 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225144880 0.041319510 0.466286840 C2 C 0.155774100 0.188181790 0.744170440 C3 C 0.328975590 0.146146590 0.657680430 C4 C 0.303536330 0.090750130 0.767035150 C5 C 0.196194640 0.089322620 0.863366340 C6 C 0.386885420 0.082386360 0.927044630 C7 C 0.400052000 0.134246420 1.060806530 C8 C 0.310263300 0.040300660 0.620665000 N1 N 0.134174730 0.137993550 0.845542230 N2 N 0.253987780 0.189226690 0.658807910 O1 O 0.094825880 0.227651010 0.732283850 O2 O 0.410829240 0.152921310 0.573088260 O3 O 0.165338580 0.047872400 0.952663680 H1 H 0.062871920 0.136149500 0.908738590 H2 H 0.148165710 0.032565240 0.528214570 H3 H 0.222243340 0.082650270 0.390692200 H4 H 0.240127670 0.008104300 0.358108620 H5 H 0.270713620 0.225648480 0.584544670 H6 H 0.363928970 0.044218960 1.008740100 H7 H 0.460898090 0.073105260 0.854817650 H8 H 0.326283150 0.146366880 1.129810380 H9 H 0.429813070 0.171709970 0.982643000 H10 H 0.455617290 0.124328730 1.175317670 H11 H 0.305875590 0.000245140 0.702842170 H12 H 0.387461730 0.042851200 0.554111180 C9 C 0.504940490 0.404530070 0.564292940 C10 C 0.572731420 0.257762240 0.274945590 C11 C 0.534205230 0.357910460 0.166475130 C12 C 0.426605090 0.356084140 0.261821740 C13 C 0.400707590 0.300136150 0.367348310 C14 C 0.343823440 0.365296810 0.101226710 C15 C 0.332702500 0.314686250 -0.038389470 C16 C 0.419493910 0.405861180 0.410530230 N3 N 0.474828300 0.256619730 0.361381600 N4 N 0.595103420 0.308616170 0.177801280 O4 O 0.633073130 0.217920930 0.283046400 O5 O 0.566232970 0.400235390 0.083411290 O6 O 0.319084120 0.293167900 0.452511150 H13 H 0.456774010 0.219747830 0.432001760 H14 H 0.509895880 0.362430400 0.634708770 H15 H 0.581466070 0.414126490 0.501788730 H16 H 0.489534970 0.436604240 0.675951270 H17 H 0.668050870 0.311327600 0.121778940 H18 H 0.269253720 0.373317020 0.173230420 H19 H 0.366173610 0.404389710 0.023993150 H20 H 0.305023130 0.275951210 0.035332610 H21 H 0.406684270 0.304495320 -0.110011490 H22 H 0.276152080 0.325009630 -0.150855920 H23 H 0.342432950 0.402712050 0.477367120 H24 H 0.423192750 0.446288200 0.330349250 C17 C 0.726973030 0.040794500 0.057805030 C18 C 0.658271850 0.190058530 -0.225469060 C19 C 0.696149490 0.090051580 -0.336522690 C20 C 0.803789290 0.091482470 -0.242432950 C21 C 0.829183080 0.146724100 -0.132542590 C22 C 0.886530260 0.083867100 -0.404922700 C23 C 0.897209700 0.135667570 -0.539800700 C24 C 0.811700850 0.040613760 -0.098259390 N5 N 0.754928580 0.190195400 -0.135248110 N6 N 0.635831050 0.139572430 -0.324522610 O7 O 0.598710210 0.230274620 -0.217912930 O8 O 0.663755800 0.047925620 -0.419923340 O9 O 0.910488950 0.153191150 -0.046699650 H25 H 0.773091110 0.226774750 -0.063214030 H26 H 0.720389360 0.082830560 0.128237830 H27 H 0.650612610 0.030257190 -0.002949730 H28 H 0.744185920 0.008917930 0.169021340 H29 H 0.562869720 0.137046570 -0.379877830 H30 H 0.961195130 0.075408720 -0.334567760 H31 H 0.864456880 0.045381040 -0.485597850 H32 H 0.925448640 0.173694950 -0.463015180 H33 H 0.822989020 0.146573090 -0.608620430 H34 H 0.953237310 0.126258860 -0.654591350 H35 H 0.889038910 0.043405190 -0.033115510 H36 H 0.807817590 0.000762720 -0.181525480 C25 C -0.006472570 0.404866020 -0.047077400 C26 C 0.073493640 0.258785960 0.244082460 C27 C -0.098855170 0.301199140 0.155639520 C28 C -0.073555090 0.356595100 0.264942670 C29 C 0.034982250 0.358719680 0.355230830 C30 C -0.155124390 0.363444240 0.430069170 C31 C -0.167517470 0.310282980 0.558424150 C32 C -0.084229580 0.407251880 0.120590630 N7 N 0.095481910 0.309276550 0.343369720 N8 N -0.024016460 0.258053470 0.156958300 O10 O 0.133737280 0.218912810 0.234798420 O11 O -0.180574610 0.294428900 0.071382750 O12 O 0.067463740 0.401051370 0.437319050 H37 H 0.167069800 0.311194890 0.404737020 H38 H 0.073915420 0.410151900 0.002802600 H39 H -0.012052470 0.364324100 -0.126696830 H40 H -0.022033180 0.439654170 -0.149107590 H41 H -0.040857050 0.221473000 0.083827630 H42 H -0.131296210 0.400835620 0.514721480 H43 H -0.229820010 0.373504920 0.362244570 H44 H -0.093112690 0.296933840 0.621617980 H45 H -0.199207900 0.273901120 0.477564320 H46 H -0.221244050 0.319345890 0.677180830 H47 H -0.074247920 0.447121960 0.201998930 H48 H -0.164064750 0.405936920 0.066074820 #END data_NPL2016_Tm_DETBAA04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 7.2136 _cell_length_b 14.5073 _cell_length_c 9.9998 _cell_angle_alpha 89.5706 _cell_angle_beta 90.2666 _cell_angle_gamma 90.7649 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.816101530 0.141651120 0.051700790 O2 O 0.995592330 0.407508040 0.252747770 O3 O 1.194152990 0.141753100 0.443522760 N1 N 0.899357890 0.272329550 0.158495270 N2 N 1.094857680 0.272564540 0.344922190 C1 C 0.898560180 0.177374680 0.143739090 C2 C 1.144798340 0.059833540 0.177795760 C3 C 1.282960350 0.113657910 0.090712040 C4 C 0.996845400 0.324373350 0.251928300 C5 C 1.105568070 0.177413690 0.354624190 C6 C 1.001693850 0.121043400 0.249258020 C7 C 0.856176980 0.058832890 0.321718320 C8 C 0.719068100 0.111451050 0.407695160 H1 H 0.830243580 0.309252200 0.088417990 H2 H 1.217270450 0.021424680 0.255866990 H3 H 1.066846120 0.010660780 0.116633300 H4 H 1.356481290 0.167030520 0.147571740 H5 H 1.213708330 0.146855660 0.006064790 H6 H 1.386820900 0.067563220 0.050329240 H7 H 1.161909470 0.309687600 0.416002440 H8 H 0.783021520 0.020023240 0.244203560 H9 H 0.932818860 0.010058490 0.383793800 H10 H 0.644665360 0.163370990 0.349411040 H11 H 0.789098820 0.146210540 0.490735810 H12 H 0.615870110 0.064176240 0.450402210 #END data_NPL2016_Tm_DETSUQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.9663 _cell_length_b 9.6718 _cell_length_c 7.553 _cell_angle_alpha 101.8763 _cell_angle_beta 101.7037 _cell_angle_gamma 92.1451 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.158920580 0.531421650 0.917661060 O2 O 0.249875540 0.187851530 0.958864070 O3 O 0.051489130 0.116858210 0.728230970 O4 O -0.127118440 0.194835040 0.568085410 O5 O -0.164476160 0.680296220 0.619074570 O6 O 0.588780090 0.413481260 1.314357990 O7 O 0.607142930 0.691674670 1.425643180 O8 O 0.451396080 0.851355340 1.329407110 C1 C 0.223621290 0.430022040 0.963858340 C2 C 0.188449330 0.289341270 0.903512830 C3 C 0.280375460 0.088451160 0.812378960 C4 C 0.083863070 0.244626250 0.786388720 C5 C 0.019645340 0.357351920 0.743720370 C6 C -0.085075630 0.328577280 0.633377630 C7 C -0.143656200 0.439834090 0.595230270 C8 C -0.100132330 0.580160630 0.664762410 C9 C -0.125824910 0.825388580 0.682163240 C10 C 0.002075720 0.611706670 0.774066420 C11 C 0.059591430 0.498577570 0.811027820 C12 C 0.323789590 0.494213550 1.087171960 C13 C 0.407841330 0.413062990 1.138941850 C14 C 0.501662370 0.480316790 1.251544010 C15 C 0.583537550 0.263153190 1.260125000 C16 C 0.515339700 0.627819010 1.315033410 C17 C 0.431901050 0.709109950 1.262411780 C18 C 0.365141710 0.936689680 1.305053880 C19 C 0.337470060 0.642437760 1.149324220 H1 H 0.311144600 0.144453670 0.719507510 H2 H 0.213236060 0.014775430 0.734463060 H3 H 0.520551910 0.213816610 1.309136950 H4 H -0.071351710 0.133830560 0.609111500 H5 H -0.223104450 0.419012080 0.511670250 H6 H -0.052355640 0.846331350 0.638474510 H7 H -0.187140940 0.885068840 0.619517090 H8 H -0.112385290 0.857583870 0.833320270 H9 H 0.037486150 0.718480110 0.830717050 H10 H 0.397498600 0.299550700 1.095800460 H11 H 0.570602760 0.228320910 1.109364710 H12 H 0.659667480 0.232555000 1.324377620 H13 H 0.342411330 0.031992020 0.880137910 H14 H 0.653593280 0.618318460 1.447979100 H15 H 0.395579320 1.043178850 1.382006910 H16 H 0.299979720 0.900030890 1.360791120 H17 H 0.336163470 0.938315940 1.158778640 H18 H 0.273411780 0.704741250 1.108065390 #END data_NPL2016_Tm_DETSUQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.5888 _cell_length_b 13.4221 _cell_length_c 7.5698 _cell_angle_alpha 90.0 _cell_angle_beta 90.5836 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.467347390 0.979023190 0.244238200 O2 O 0.571221370 1.201713510 0.362795440 O3 O 0.686076460 1.075137890 0.244359390 O4 O 0.726181280 0.907213670 0.103010430 O5 O 0.537568250 0.669626090 -0.015525650 O6 O 0.340110110 1.358212070 0.553086790 O7 O 0.211986840 1.257038840 0.522416310 O8 O 0.207165990 1.071665010 0.397926110 C1 C 0.483226250 1.072011020 0.308779410 C2 C 0.556918870 1.105884980 0.312638310 C3 C 0.631845380 1.218186840 0.488761470 C4 C 0.618931040 1.044788640 0.246570060 C5 C 0.597907040 0.947435280 0.180737650 C6 C 0.652872060 0.880997050 0.109040240 C7 C 0.630102480 0.788861350 0.045472270 C8 C 0.553254700 0.761345630 0.049948350 C9 C 0.460718710 0.636684530 -0.018538280 C10 C 0.498003840 0.825157550 0.117815940 C11 C 0.521969050 0.917387650 0.180943450 C12 C 0.413707130 1.123236690 0.363597610 C13 C 0.414478980 1.220689350 0.431460320 C14 C 0.346908850 1.264163360 0.484142410 C15 C 0.406991340 1.417214820 0.568418380 C16 C 0.277712950 1.212731150 0.474804350 C17 C 0.276680180 1.115834360 0.405718480 C18 C 0.203690180 0.970253280 0.345621050 C19 C 0.344168920 1.071756800 0.352033240 H1 H 0.629942030 1.162677330 0.594389060 H2 H 0.621549650 1.292011410 0.543643250 H3 H 0.686757550 1.215169290 0.424424520 H4 H 0.729079530 0.975108730 0.154360370 H5 H 0.671415390 0.737947680 -0.008579620 H6 H 0.424411780 0.687578080 -0.094588480 H7 H 0.438517940 0.629275030 0.115461440 H8 H 0.461347700 0.563999270 -0.082091930 H9 H 0.438439410 0.806361060 0.122396780 H10 H 0.467051880 1.261328350 0.437265770 H11 H 0.449255710 1.381445410 0.654597650 H12 H 0.389241060 1.487575210 0.626315360 H13 H 0.431968580 1.430796200 0.438788040 H14 H 0.224388500 1.315959000 0.590076880 H15 H 0.238079300 0.922987160 0.433302970 H16 H 0.144151000 0.949049630 0.355130660 H17 H 0.222478350 0.960311710 0.209162930 H18 H 0.343577080 0.997043610 0.300301680 #END data_NPL2016_Tm_DEWVOQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.2497 _cell_length_b 8.678 _cell_length_c 10.4225 _cell_angle_alpha 75.617 _cell_angle_beta 86.2353 _cell_angle_gamma 68.0143 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315737840 0.760488960 0.132873050 C2 C 0.155159090 0.738408320 0.086680580 C3 C 0.024918250 0.742298790 0.197961500 C4 C -0.163738410 0.962755600 0.320744670 C5 C -0.193576970 1.110481270 0.364338590 C6 C -0.072845050 1.192286620 0.344607570 C7 C 0.082087300 1.124130650 0.279422970 C8 C 0.109935160 0.977894320 0.233528030 C9 C -0.011140290 0.897602150 0.252223680 C10 C 0.446903710 0.767886910 0.023158980 C11 C 0.404737530 0.617163210 0.254780680 C12 C -0.294652040 0.876152910 0.346472620 C13 C -0.111931100 1.356076610 0.387623800 C14 C 0.217334720 1.205561260 0.256452920 O1 O 0.263652330 0.920766920 0.167424140 O2 O -0.349935100 1.175110600 0.425780310 O3 O 0.421673570 0.635233280 0.362824530 O4 O 0.462501930 0.462230440 0.224970360 H1 H 0.096471130 0.844540930 0.000912080 H2 H 0.195471780 0.618894380 0.055250600 H3 H 0.075117410 0.624412680 0.276926530 H4 H -0.096534770 0.744226670 0.160394300 H5 H 0.491183620 0.651674640 -0.013074410 H6 H 0.382956500 0.878207100 -0.058121200 H7 H 0.559502160 0.783614140 0.059443450 H8 H -0.372095840 0.901883950 0.256691830 H9 H -0.385310180 0.923013680 0.421130400 H10 H -0.230016980 0.737259940 0.380621060 H11 H 0.003700900 1.358811660 0.430643780 H12 H -0.214117950 1.377283460 0.460499060 H13 H -0.157075020 1.467292910 0.302915760 H14 H 0.341267120 1.116736610 0.231470480 H15 H 0.176714380 1.321247660 0.175121590 H16 H 0.239283830 1.243075020 0.344386200 H17 H -0.331138360 1.220051360 0.496553160 H18 H 0.510437860 0.374436920 0.305161890 #END data_NPL2016_Tm_DEWVOQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9208 _cell_length_b 11.4896 _cell_length_c 11.1067 _cell_angle_alpha 90.0 _cell_angle_beta 109.4648 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442672270 0.141202140 0.259539400 C2 C 0.407191440 0.269695690 0.232041040 C3 C 0.284598670 0.280510450 0.115425090 C4 C 0.049110550 0.216755400 0.052775590 C5 C -0.043733760 0.141528650 0.069886400 C6 C -0.010396540 0.047541830 0.155504870 C7 C 0.120446290 0.027443550 0.225311560 C8 C 0.213266080 0.105563290 0.210723940 C9 C 0.179860030 0.199541540 0.126619740 C10 C 0.562395360 0.124027370 0.378045010 C11 C 0.464268180 0.081842030 0.144364050 C12 C 0.009462690 0.315209660 -0.041959200 C13 C -0.119090530 -0.027409810 0.167814460 C14 C 0.166916550 -0.074024310 0.315160070 O1 O 0.339886380 0.082788510 0.286542250 O2 O -0.172907900 0.163533260 0.001244500 O3 O 0.407484140 -0.001955290 0.088796450 O4 O 0.560031180 0.135958240 0.113269650 H1 H 0.390507490 0.305422540 0.316501830 H2 H 0.488199130 0.316547260 0.217884380 H3 H 0.306978070 0.261658870 0.028127610 H4 H 0.250093560 0.370430550 0.106015260 H5 H 0.580879740 0.031346320 0.397253670 H6 H 0.544395610 0.163715770 0.459805810 H7 H 0.647450650 0.164097860 0.364720890 H8 H 0.022276700 0.399881430 0.006054410 H9 H 0.067969960 0.316257650 -0.104987790 H10 H -0.092280270 0.307029760 -0.100197060 H11 H -0.178574310 -0.064242370 0.075657900 H12 H -0.184671300 0.024232750 0.202587160 H13 H -0.084086890 -0.099914240 0.233074490 H14 H 0.262704830 -0.101270600 0.315961580 H15 H 0.175802640 -0.050688420 0.413373230 H16 H 0.101709620 -0.148450200 0.287416430 H17 H -0.216890520 0.090631990 -0.025491680 H18 H 0.572411970 0.094196890 0.042487890 #END data_NPL2016_Tm_DHANQU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,3/4-z 3 -x,-y,1/2+z 4 1/2-x,1/2+y,1/4-z _cell_length_a 5.3631 _cell_length_b 6.2604 _cell_length_c 33.2201 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.649398690 0.532375750 0.061136630 O2 O 0.403725830 0.638135790 -0.002243930 O3 O 0.170602110 0.751915040 -0.066294770 O4 O -0.166983130 -0.069437970 0.010505180 C1 C 0.312401330 0.321977570 0.033507470 C2 C 0.502299060 0.360436860 0.062255750 C3 C 0.540823810 0.212669320 0.093432350 C4 C 0.393973830 0.031767210 0.096215270 C5 C 0.205090390 -0.007810540 0.068168020 C6 C 0.164666270 0.135718090 0.037102160 C7 C 0.271382320 0.472828970 0.000685470 C8 C 0.075472020 0.430850470 -0.028733330 C9 C 0.033569770 0.575956690 -0.060764520 C10 C -0.157569530 0.534154490 -0.088558950 C11 C -0.303647900 0.353338100 -0.084761440 C12 C -0.264161090 0.208610740 -0.053332920 C13 C -0.076642590 0.246938350 -0.025580760 C14 C -0.037926660 0.090072130 0.007603500 H1 H 0.601648620 0.617764550 0.037502780 H2 H 0.687689880 0.245718360 0.114903070 H3 H 0.426043060 -0.080615840 0.120480830 H4 H 0.088482370 -0.148414940 0.069980160 H5 H 0.289242160 0.757658350 -0.043653880 H6 H -0.185378580 0.647519560 -0.112754830 H7 H -0.450394560 0.323615850 -0.106476370 H8 H -0.376588140 0.066315320 -0.049978680 #END data_NPL2016_Tm_DHANQU04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 22.2608 _cell_length_b 4.2369 _cell_length_c 23.9685 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300029650 0.430910930 0.182902980 C2 C 0.252159780 0.305437840 0.220314170 C3 C 0.267052280 0.122110800 0.267672930 C4 C 0.329579110 0.051705080 0.281070120 C5 C 0.377230040 0.171273640 0.245006840 C6 C 0.363550910 0.355537400 0.197439370 C7 C 0.220275410 0.007197140 0.302224770 C8 C 0.160359200 0.077238700 0.288765840 C9 C 0.147055200 0.256890680 0.242228390 C10 C 0.192748820 0.372044460 0.207747850 C11 C 0.438150760 0.104563310 0.257438590 C12 C 0.483447370 0.222331380 0.222386780 C13 C 0.468836020 0.401817500 0.176172060 C14 C 0.408909760 0.469517540 0.163384500 O1 O 0.342340300 -0.110659850 0.323413920 O2 O 0.287710650 0.589057690 0.141995720 O3 O 0.230394310 -0.167469190 0.347628130 O4 O 0.454993580 -0.068504390 0.301329090 H1 H 0.125534950 -0.013692330 0.315885770 H2 H 0.100570500 0.308854130 0.232431890 H3 H 0.183057680 0.512895040 0.171210950 H4 H 0.529597960 0.167649580 0.232851620 H5 H 0.504360420 0.490892550 0.149567840 H6 H 0.396746010 0.609490140 0.127385890 H7 H 0.274112000 -0.194311240 0.351370870 H8 H 0.418107500 -0.128489190 0.321392590 C15 C 0.482596430 0.935188020 0.533330850 C16 C 0.418547450 0.855661890 0.521839860 C17 C 0.402676060 0.670491710 0.474978960 C18 C 0.448546750 0.553872010 0.436684620 C19 C 0.511549750 0.628856440 0.447022150 C20 C 0.528631470 0.812922140 0.493655230 C21 C 0.341316710 0.599621790 0.465500060 C22 C 0.297745030 0.714321300 0.502690330 C23 C 0.314481180 0.894817270 0.548154760 C24 C 0.374867790 0.966590430 0.558044120 C25 C 0.556615570 0.517148500 0.410245550 C26 C 0.617025560 0.591143490 0.420830550 C27 C 0.632478030 0.771411510 0.466716570 C28 C 0.588493290 0.883393760 0.503372610 O5 O 0.433850990 0.389978630 0.395071930 O6 O 0.496790270 1.094080120 0.573619690 O7 O 0.322467640 0.425954380 0.422400960 O8 O 0.544387980 0.342610510 0.365277080 H9 H 0.251211330 0.656532690 0.494447290 H10 H 0.280276400 0.981495250 0.576444010 H11 H 0.388672780 1.107375950 0.593429090 H12 H 0.650510490 0.502719000 0.392046140 H13 H 0.679319700 0.826377620 0.474283020 H14 H 0.599859850 1.024705360 0.539432680 H15 H 0.358319520 0.367069910 0.400689970 H16 H 0.500625830 0.311281370 0.363797990 #END data_NPL2016_Tm_DHANQU06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.7046 _cell_length_b 9.872 _cell_length_c 15.9197 _cell_angle_alpha 90.0 _cell_angle_beta 69.9278 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.270779360 0.106194790 0.151416740 O2 O 0.222854250 -0.113257040 -0.150652980 O3 O 0.176414600 -0.120036810 0.234470310 O4 O 0.365510520 0.335743390 0.072858680 C1 C 0.233565440 -0.063705210 -0.082475810 C2 C 0.192157400 -0.144963590 0.001047850 C3 C 0.205903030 -0.086384420 0.079642660 C4 C 0.259504060 0.055121870 0.081021250 C5 C 0.300069340 0.136884370 0.000200460 C6 C 0.288621930 0.080494370 -0.079444420 C7 C 0.165832080 -0.166991180 0.157656690 C8 C 0.113535070 -0.302793540 0.155248590 C9 C 0.101125830 -0.357489370 0.077572330 C10 C 0.140349980 -0.279169810 0.000065120 C11 C 0.352512540 0.274398440 0.000489900 C12 C 0.391981150 0.351424590 -0.078000770 C13 C 0.379811450 0.293780880 -0.154925950 C14 C 0.328057840 0.158220950 -0.156188810 H1 H 0.211997080 -0.023915630 0.224570010 H2 H 0.335715300 0.268245870 0.121238270 H3 H 0.083817030 -0.362064790 0.215781960 H4 H 0.060525950 -0.462472070 0.076891070 H5 H 0.131439830 -0.320516290 -0.061233130 H6 H 0.431638640 0.456225440 -0.075874890 H7 H 0.410757380 0.354665700 -0.214933510 H8 H 0.317762090 0.111698680 -0.215801470 #END data_NPL2016_Tm_DIKHAH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.4304 _cell_length_b 4.9142 _cell_length_c 19.0188 _cell_angle_alpha 90.0 _cell_angle_beta 109.9972 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.079836320 0.723141300 0.105397370 O2 O 0.146539020 1.100095430 0.087419490 N1 N 0.189483240 0.667447420 0.072768600 C1 C -0.278458880 0.474875090 0.208229940 C2 C -0.200809830 0.616807830 0.213276100 C3 C -0.159975010 0.581942360 0.165757820 C4 C -0.087708530 0.735087100 0.168781340 C5 C -0.051522900 0.722268970 0.117121180 C6 C 0.018559590 0.896785930 0.117811790 C7 C 0.140013750 0.855804640 0.089050880 C8 C 0.258263880 0.732424180 0.052539730 C9 C 0.252406500 0.920688210 -0.002644660 C10 C 0.320171300 0.976572910 -0.024724660 C11 C 0.392280140 0.838560260 0.006702050 C12 C 0.400373840 0.641812440 0.063236280 C13 C 0.474186430 0.496655080 0.096981320 C14 C 0.481752380 0.311058740 0.152878330 C15 C 0.415642410 0.263682810 0.178241650 C16 C 0.343107950 0.399691100 0.146577470 C17 C 0.332854330 0.589532500 0.087876930 H1 H 0.178816970 0.469771830 0.080048230 H2 H -0.294331120 0.318065350 0.164915660 H3 H -0.329275060 0.619501800 0.195456970 H4 H -0.273820300 0.378146150 0.261426730 H5 H -0.177723450 0.764752890 0.258217250 H6 H -0.182880760 0.436723770 0.120105750 H7 H -0.063242230 0.873201500 0.215956700 H8 H -0.075124990 0.586144940 0.069499620 H9 H 0.000637020 1.049006150 0.073150990 H10 H 0.044964990 1.004477860 0.170912300 H11 H 0.195494770 1.027909510 -0.028280460 H12 H 0.314243450 1.127515450 -0.067796190 H13 H 0.444043300 0.878450450 -0.011072700 H14 H 0.525004830 0.536216240 0.077811090 H15 H 0.538604690 0.202035760 0.178166760 H16 H 0.422494610 0.120638420 0.223353710 H17 H 0.293617100 0.366217890 0.167810300 #END data_NPL2016_Tm_DIKHAH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.8073 _cell_length_b 12.6118 _cell_length_c 14.3043 _cell_angle_alpha 64.1992 _cell_angle_beta 81.1744 _cell_angle_gamma 81.2439 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.523871330 0.006308790 0.248084390 O2 O 0.876327450 0.074692390 0.289851240 N1 N 0.406121440 0.124271950 0.329164220 C1 C 0.366933480 -0.333156150 -0.031146190 C2 C 0.506473070 -0.248081770 -0.010743730 C3 C 0.476347410 -0.237964330 0.079730770 C4 C 0.613621270 -0.154370500 0.097414040 C5 C 0.589253770 -0.144903400 0.188006550 C6 C 0.735153170 -0.059764010 0.205174170 C7 C 0.628121140 0.070008020 0.288474330 C8 C 0.434712300 0.198292030 0.377602840 C9 C 0.606007910 0.160195400 0.457127360 C10 C 0.626122890 0.232185890 0.507983980 C11 C 0.468642310 0.339700700 0.481385230 C12 C 0.287848910 0.381321610 0.400612130 C13 C 0.123056320 0.492138670 0.371206820 C14 C -0.046653620 0.532419400 0.291337060 C15 C -0.057339970 0.463748320 0.236206290 C16 C 0.098529540 0.355744160 0.262876980 C17 C 0.272544730 0.310730150 0.346094850 H1 H 0.211125710 0.117537580 0.315834070 H2 H 0.245456610 -0.391086930 0.038965090 H3 H 0.523580570 -0.388820630 -0.058483670 H4 H 0.223737250 -0.286338460 -0.092404400 H5 H 0.641266510 -0.189973480 -0.075594230 H6 H 0.342775570 -0.295656910 0.145325620 H7 H 0.743138270 -0.095441640 0.031101050 H8 H 0.459823060 -0.202471560 0.255039250 H9 H 0.893500550 -0.104649990 0.260835930 H10 H 0.841302760 0.001455270 0.132594970 H11 H 0.727926980 0.074911530 0.479334680 H12 H 0.764662780 0.200744540 0.569639930 H13 H 0.480691630 0.394357560 0.521536700 H14 H 0.134585210 0.544998700 0.413117130 H15 H -0.171137690 0.617348950 0.269742390 H16 H -0.187810260 0.497006750 0.171988570 H17 H 0.093315270 0.305273510 0.218414700 #END data_NPL2016_Tm_DIKVID # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.4666 _cell_length_b 18.1237 _cell_length_c 8.2917 _cell_angle_alpha 90.0 _cell_angle_beta 114.4121 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.663558450 0.142455870 0.067616320 Cl2 Cl 1.063677730 0.387817600 0.398159140 Cl3 Cl 2.336243230 -0.142464290 0.933357580 Cl4 Cl 1.936716820 -0.387777770 0.602000640 O1 O 1.003586190 0.063919300 0.326224440 O2 O 1.996723180 -0.063893130 0.674917730 N1 N 1.384239250 0.055307230 0.535727950 N2 N 1.616913870 -0.055431940 0.464902130 C1 C 1.022210120 0.137609930 0.345884520 C2 C 0.870953640 0.183176440 0.232137710 C3 C 0.881639040 0.259483570 0.247298890 C4 C 1.047423920 0.291214330 0.377859300 C5 C 1.200361400 0.247753660 0.491752800 C6 C 1.189443110 0.171174010 0.476840030 C7 C 1.349639310 0.124394650 0.611533480 C8 C 1.474294710 0.068927340 0.410896400 C9 C 1.503326560 0.002974340 0.672935850 C10 C 1.978939920 -0.137517200 0.653402860 C11 C 2.129841490 -0.183144230 0.767532710 C12 C 2.119239780 -0.259441220 0.752351000 C13 C 1.953614100 -0.291158210 0.621558380 C14 C 1.801126970 -0.247669320 0.507183010 C15 C 1.813083520 -0.171047910 0.520675960 C16 C 1.650009660 -0.124521210 0.388153700 C17 C 1.526454660 -0.069049860 0.589428870 C18 C 1.497585020 -0.003091000 0.327581510 H1 H 1.132573810 0.042336890 0.403901200 H2 H 0.762740400 0.293228550 0.157924430 H3 H 1.328653050 0.273484380 0.592629630 H4 H 1.304715760 0.108863760 0.717101570 H5 H 1.485743510 0.156833210 0.673452640 H6 H 1.380233710 0.106503030 0.307914890 H7 H 1.618992110 0.095490420 0.479343810 H8 H 1.649880600 0.026067440 0.753418910 H9 H 1.430159180 -0.007629720 0.760630880 H10 H 1.868083440 -0.042297260 0.596436860 H11 H 2.237821010 -0.293191680 0.842141430 H12 H 1.672658670 -0.273399340 0.406525900 H13 H 1.691012090 -0.108969340 0.280213170 H14 H 1.514113050 -0.157232040 0.329013540 H15 H 1.620213590 -0.106721780 0.692339700 H16 H 1.381646420 -0.095476510 0.520626520 H17 H 1.351081040 -0.026314810 0.247484570 H18 H 1.570519500 0.007481240 0.239705650 #END data_NPL2016_Tm_DIKVID01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z _cell_length_a 10.9765 _cell_length_b 12.0363 _cell_length_c 15.5995 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.694419950 0.323322390 0.734942550 Cl2 Cl 1.032551730 0.613657750 0.615762370 Cl3 Cl 1.306631580 -0.322091100 0.265761450 Cl4 Cl 0.969583620 -0.614203360 0.383814160 O1 O 0.863185400 0.154004000 0.670938550 O2 O 1.137582430 -0.153738210 0.330452170 N1 N 1.030017530 0.087283150 0.558549520 N2 N 0.969957560 -0.088533920 0.442236950 C1 C 0.903871750 0.257948550 0.656682720 C2 C 0.833686360 0.348543180 0.684125300 C3 C 0.872200210 0.457313890 0.672256960 C4 C 0.982735680 0.476353340 0.631583980 C5 C 1.053995870 0.388599690 0.603058050 C6 C 1.015410530 0.279498410 0.615086300 C7 C 1.098116260 0.184279800 0.590108000 C8 C 0.968708580 0.110257460 0.476707450 C9 C 1.106959920 -0.011753030 0.551243360 C10 C 1.096135040 -0.257751080 0.343120800 C11 C 1.166834420 -0.348029700 0.315641150 C12 C 1.128815950 -0.456990140 0.327165940 C13 C 1.018346000 -0.476625970 0.367760470 C14 C 0.946503490 -0.389249210 0.396217920 C15 C 0.983811670 -0.279885880 0.383472980 C16 C 0.901522780 -0.185346920 0.410765520 C17 C 1.030843090 -0.111351880 0.524270960 C18 C 0.892975740 0.010573190 0.449386650 H1 H 0.916421640 0.104083970 0.636953920 H2 H 0.816307200 0.525537930 0.694170460 H3 H 1.139839790 0.405044260 0.571309520 H4 H 1.148992350 0.156769530 0.646693360 H5 H 1.165372760 0.212794410 0.542649430 H6 H 0.909864920 0.182574210 0.484578960 H7 H 1.036171390 0.129815660 0.426616260 H8 H 1.180455020 0.001388840 0.504208730 H9 H 1.148905140 -0.028089180 0.613457930 H10 H 1.083172590 -0.104134410 0.363784410 H11 H 1.185184000 -0.524901890 0.305279250 H12 H 0.860875250 -0.406157630 0.428107140 H13 H 0.848725320 -0.157100600 0.355272180 H14 H 0.835829160 -0.214951590 0.458888770 H15 H 1.089284620 -0.184001680 0.516681740 H16 H 0.963083870 -0.130243570 0.574300110 H17 H 0.819387890 -0.002855210 0.496315120 H18 H 0.851268480 0.027008680 0.387121140 #END data_NPL2016_Tm_DIUREA04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 7.3497 _cell_length_b 8.9512 _cell_length_c 10.4071 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 73.2654 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.178588920 0.671276560 0.352278590 N2 N -0.120154650 0.665379750 0.147361370 N3 N 0.190850340 0.619958670 0.120116570 N4 N -0.095672780 0.617531420 0.379797240 O1 O -0.013433660 0.770380280 -0.031900820 O2 O -0.003788200 0.771697890 0.531892070 C1 C 0.015192660 0.695986100 0.066551760 C2 C 0.174357520 0.564253660 0.248194840 C3 C 0.022460160 0.697293880 0.433423350 C4 C -0.037513930 0.560890430 0.252295860 H1 H 0.300939910 0.681671060 0.389332030 H2 H -0.249250190 0.673019810 0.110610510 H3 H 0.305191160 0.652396030 0.092337760 H4 H 0.275742090 0.449638730 0.263753260 H5 H -0.232543220 0.645984320 0.407813100 H6 H -0.053100990 0.444313930 0.237832800 #END data_NPL2016_Tm_DIUREA05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z _cell_length_a 13.0235 _cell_length_b 10.323 _cell_length_c 4.8223 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.630943760 0.964177950 0.351138340 O2 O 0.629621130 1.537539910 0.354135650 N1 N 0.518568460 1.132102300 0.249477200 N2 N 0.673109330 1.135975450 0.061732560 N3 N 0.517845930 1.369088280 0.250423830 N4 N 0.668720630 1.372550340 0.044069980 C1 C 0.610418670 1.065030540 0.236701340 C2 C 0.608420900 1.438703990 0.232729210 C3 C 0.516468000 1.250650980 0.090809570 C4 C 0.626119500 1.251473910 -0.049850870 H1 H 0.462638570 1.103822420 0.379645770 H2 H 0.737549750 1.097170360 -0.017310630 H3 H 0.462727330 1.395391910 0.384924380 H4 H 0.736818880 1.407169210 -0.019705080 H5 H 0.453472370 1.250444130 -0.058802230 H6 H 0.622182000 1.247745490 -0.276086280 #END data_NPL2016_Tm_DLMAND02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.8837 _cell_length_b 29.5306 _cell_length_c 9.0415 _cell_angle_alpha 90.0 _cell_angle_beta 93.4154 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308456520 0.055551030 0.342861290 C2 C 0.533967760 0.070078700 0.281847830 C3 C 0.558230000 0.121124850 0.283433490 C4 C 0.515351410 0.145377850 0.411439560 C5 C 0.538945900 0.192191400 0.414546800 C6 C 0.605452140 0.215206740 0.289539940 C7 C 0.648220850 0.191182600 0.161756500 C8 C 0.624168930 0.144241260 0.158830370 O1 O 0.128304610 0.070451830 0.257992860 O2 O 0.293167610 0.032298890 0.451274920 O3 O 0.716977070 0.051745900 0.370679200 H1 H 0.532353320 0.057981830 0.166803770 H2 H 0.466262830 0.127335890 0.509000620 H3 H 0.505489160 0.210780950 0.514290750 H4 H 0.623775530 0.251722530 0.291967090 H5 H 0.700330100 0.208902930 0.064416130 H6 H 0.657407200 0.125480570 0.059298430 H7 H -0.008549510 0.060183560 0.302138900 H8 H 0.675942650 0.021448550 0.398733140 C9 C 0.778916180 0.052252550 0.826440400 C10 C 0.998560290 0.065487440 0.755717460 C11 C 1.040438300 0.116094940 0.768524280 C12 C 1.098923480 0.135075070 0.907012480 C13 C 1.134544880 0.181446530 0.920876820 C14 C 1.111715460 0.209286950 0.796287510 C15 C 1.053273070 0.190500870 0.658054600 C16 C 1.017683020 0.144002590 0.644428080 O4 O 0.596390360 0.074806890 0.769667800 O5 O 0.772590890 0.024374630 0.923758000 O6 O 1.179129500 0.039409370 0.819425190 H9 H 0.973339440 0.056895670 0.637790160 H10 H 1.119240450 0.113275910 1.003369540 H11 H 1.180363190 0.195929230 1.028706360 H12 H 1.140007700 0.245430070 0.807085780 H13 H 1.036302320 0.211948550 0.560751100 H14 H 0.972293370 0.129332210 0.536722820 H15 H 0.461557380 0.061728340 0.808874510 H16 H 1.122706090 0.024046470 0.904363340 #END data_NPL2016_Tm_DLMAND03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 9.433 _cell_length_b 16.5488 _cell_length_c 10.5335 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251454560 0.521333610 0.051266350 C2 C 0.263596970 0.543768460 -0.089069800 C3 C 0.284285490 0.634244820 -0.103805680 C4 C 0.386510230 0.674404090 -0.031311140 C5 C 0.410585920 0.756619390 -0.048453450 C6 C 0.332505700 0.799521060 -0.138260180 C7 C 0.230541880 0.759853900 -0.210773590 C8 C 0.206849660 0.677533250 -0.193708950 O1 O 0.129805270 0.549504200 0.102264010 O2 O 0.340506260 0.485900810 0.111078120 O3 O 0.369363910 0.497194410 -0.149368340 H1 H 0.163645770 0.526814700 -0.134140770 H2 H 0.446521410 0.641370760 0.039673610 H3 H 0.489717860 0.787241660 0.008543340 H4 H 0.350905560 0.863609000 -0.151479670 H5 H 0.169525280 0.792988040 -0.280703580 H6 H 0.127867980 0.646592660 -0.250535130 H7 H 0.130727460 0.534905820 0.191327110 H8 H 0.459813830 0.516561210 -0.119711400 #END data_NPL2016_Tm_DMADEN10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4207 _cell_length_b 6.1788 _cell_length_c 24.8066 _cell_angle_alpha 90.0 _cell_angle_beta 113.0767 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.747296750 0.226179390 0.344396440 N2 N 0.654512430 0.514704840 0.276521160 N3 N 0.947466070 0.159316090 0.380970950 N4 N 0.960600920 0.546329910 0.306327200 N5 N 0.795349940 0.724068240 0.251516370 C1 C 0.655671980 0.345274160 0.310022170 C2 C 0.762197780 0.561921590 0.279960300 C3 C 0.865615230 0.454081570 0.313442380 C4 C 0.854298490 0.277269930 0.346888590 C5 C 0.915202070 0.705818570 0.269483300 C6 C 0.718086750 0.885331820 0.212969550 C7 C 0.937164420 -0.021871630 0.415977440 H1 H 0.571453700 0.296306710 0.309680300 H2 H 1.027166380 0.200190440 0.382728440 H3 H 0.963659100 0.815289380 0.253407250 H4 H 0.703514260 1.019324450 0.238061510 H5 H 0.756565210 0.946954740 0.183363870 H6 H 0.634163490 0.809586350 0.187645530 H7 H 1.023583970 -0.093256870 0.438381910 H8 H 0.877516890 -0.144633770 0.388466250 H9 H 0.903483020 0.030259470 0.448523760 N6 N 0.217104070 0.090416190 0.417007100 N7 N 0.313409220 -0.150008700 0.373408180 N8 N 0.309965240 0.385914310 0.475047080 N9 N 0.525726400 0.248985720 0.452784420 N10 N 0.516426360 -0.044329750 0.397109670 C8 C 0.223021290 -0.080873910 0.384973070 C9 C 0.407396420 -0.023728590 0.398863880 C10 C 0.415230760 0.158358810 0.433480730 C11 C 0.312799770 0.214280830 0.442001800 C12 C 0.582782340 0.124104420 0.430274900 C13 C 0.551566790 -0.211608870 0.366233440 C14 C 0.208908220 0.440685280 0.487986420 H10 H 0.143080250 -0.174919820 0.365960200 H11 H 0.382735110 0.476901390 0.492377930 H12 H 0.672980820 0.145062700 0.436020760 H13 H 0.642906300 -0.186385560 0.373236800 H14 H 0.497449380 -0.204606960 0.319413480 H15 H 0.541595660 -0.371101620 0.382587480 H16 H 0.145312950 0.539001070 0.453309850 H17 H 0.165096410 0.292893640 0.492285250 H18 H 0.238146590 0.531022530 0.529021610 #END data_NPL2016_Tm_DMADEN11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.8952 _cell_length_b 8.2622 _cell_length_c 15.4918 _cell_angle_alpha 90.0 _cell_angle_beta 102.5485 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.529062690 0.334672350 0.696413390 C2 C 0.487977990 0.267076740 0.555736400 C3 C 0.310499080 0.186108520 0.555990360 C4 C 0.248653650 0.185494030 0.637085320 C5 C 0.355643440 0.163494070 0.425122150 C6 C 0.008866350 0.118219450 0.727758250 C7 C 0.685116510 0.312153980 0.438784750 N1 N 0.361682610 0.261671100 0.706842380 N2 N 0.603794160 0.343610470 0.624089870 N3 N 0.515304690 0.252132830 0.470568640 N4 N 0.229552750 0.122053130 0.473605530 N5 N 0.080126290 0.111114000 0.646167750 H1 H 0.614318800 0.394238130 0.754962440 H2 H 0.340891280 0.134276900 0.356030780 H3 H -0.018602980 0.243028660 0.745346560 H4 H -0.129018750 0.049507610 0.718668990 H5 H 0.117618870 0.066283390 0.782672470 H6 H 0.798550690 0.218476910 0.442582330 H7 H 0.637561570 0.353332270 0.370588830 H8 H 0.748552380 0.413236510 0.480651570 H9 H -0.006214790 0.058393190 0.592888320 #END data_NPL2016_Tm_DMBZAC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.3907 _cell_length_b 9.0646 _cell_length_c 6.8669 _cell_angle_alpha 98.8534 _cell_angle_beta 111.4351 _cell_angle_gamma 100.1841 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.930648610 0.170882480 0.563942880 C2 C 1.085253140 0.269396200 0.535420380 C3 C 1.035444860 0.325229660 0.346562780 C4 C 0.837933410 0.282935570 0.193232520 C5 C 0.686498230 0.185732340 0.221885000 C6 C 0.732918360 0.130387790 0.406320030 C7 C 0.967719020 0.105517950 0.757656520 C8 C 1.301739160 0.319763420 0.695403130 C9 C 1.194452030 0.431120350 0.308409160 O1 O 1.126588010 0.120663480 0.906469430 O2 O 0.795675650 0.019513580 0.754273630 H1 H 0.832721450 -0.021223060 0.881492730 H2 H 0.802635880 0.327160730 0.049241920 H3 H 0.533565790 0.153735960 0.101243160 H4 H 0.616976120 0.054999420 0.431107820 H5 H 1.399727590 0.290191040 0.616759820 H6 H 1.327234380 0.267477690 0.831342140 H7 H 1.347683930 0.445460740 0.755230010 H8 H 1.307374250 0.373138160 0.290423140 H9 H 1.127560350 0.470260110 0.161974870 H10 H 1.274522690 0.533024260 0.442196890 #END data_NPL2016_Tm_DMBZAC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.581 _cell_length_b 7.7221 _cell_length_c 7.8886 _cell_angle_alpha 106.7257 _cell_angle_beta 106.3988 _cell_angle_gamma 96.6382 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.642084230 0.324871650 0.567287920 C2 C 0.455198160 0.244640060 0.541681040 C3 C 0.328223670 0.161422420 0.356924830 C4 C 0.387880690 0.161429410 0.205174480 C5 C 0.571234510 0.243284670 0.231473800 C6 C 0.697580080 0.324573240 0.411882360 C7 C 0.788245850 0.405308320 0.756858570 C8 C 0.383418640 0.245823170 0.701922400 C9 C 0.127637720 0.070689150 0.320531340 O1 O 0.948033230 0.502613000 0.754074260 O2 O 0.777717110 0.387699120 0.901439540 H1 H 1.039404650 0.539705170 0.878604300 H2 H 0.288506660 0.096015880 0.064043360 H3 H 0.615147350 0.242571230 0.112002480 H4 H 0.841072450 0.387453510 0.435195170 H5 H 0.475761620 0.345427410 0.834429560 H6 H 0.373032910 0.109755420 0.719656310 H7 H 0.242340870 0.274691730 0.672752340 H8 H 0.057365900 -0.005637620 0.171376280 H9 H 0.120804530 -0.026514810 0.396659500 H10 H 0.046215090 0.172655210 0.364826560 #END data_NPL2016_Tm_DMFUSC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5271 _cell_length_b 19.0523 _cell_length_c 10.1064 _cell_angle_alpha 90.0 _cell_angle_beta 89.5384 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075904220 0.242987430 0.064295570 C2 C -0.084297150 0.232771580 0.014247670 C3 C -0.170220560 0.172070900 0.046823050 C4 C -0.319020100 0.160943430 -0.003892970 C5 C -0.384571600 0.209386730 -0.090739680 C6 C -0.299487370 0.268888130 -0.126977900 C7 C -0.150913210 0.280288800 -0.075852310 C8 C 0.170780620 0.179033830 0.085463300 C9 C 0.256335040 0.170235040 0.202319770 C10 C 0.344909300 0.109986530 0.222852190 C11 C 0.350627060 0.057677200 0.126662560 C12 C 0.266232950 0.065721820 0.010035250 C13 C 0.176337190 0.125526430 -0.009977970 C14 C 0.137268660 0.308857950 0.089748370 C15 C 0.037593510 0.368953750 0.116238820 C16 C 0.095208610 0.433204960 0.145448250 C17 C 0.266467920 0.444892740 0.148484480 C18 C 0.368737880 0.383857250 0.121598690 C19 C 0.305032170 0.320186730 0.097269790 C20 C -0.006943940 0.494283220 0.182578400 C21 C 0.542080690 0.396914520 0.121724890 O1 O 0.321779380 0.503025980 0.173345300 H1 H -0.120329520 0.134269410 0.114448080 H2 H -0.383977370 0.114300020 0.024179930 H3 H -0.500324420 0.200468420 -0.130907320 H4 H -0.348101240 0.306075640 -0.196659870 H5 H -0.083454190 0.325364620 -0.107973780 H6 H 0.250707840 0.210624590 0.277583860 H7 H 0.409101040 0.103801460 0.314226380 H8 H 0.419984040 0.010812400 0.142568230 H9 H 0.270678930 0.025316310 -0.065380300 H10 H 0.110837020 0.131661520 -0.100619430 H11 H -0.088034690 0.360637510 0.119002610 H12 H 0.381375590 0.276167450 0.075564620 H13 H -0.128529780 0.485405650 0.154048760 H14 H 0.036200130 0.542091360 0.135137930 H15 H -0.003059920 0.503957070 0.289287100 H16 H 0.607809980 0.347766690 0.119506700 H17 H 0.577192580 0.428888930 0.036521240 H18 H 0.574824130 0.426878480 0.209412050 #END data_NPL2016_Tm_DMFUSC02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.9397 _cell_length_b 16.846 _cell_length_c 8.1875 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.300903440 0.916154980 0.506380100 C1 C 0.704968660 0.862324900 0.806507440 C2 C 0.716536170 0.827228300 0.970437950 C3 C 0.804562330 0.850771880 1.073749950 C4 C 0.818102390 0.816719380 1.226922720 C5 C 0.745518240 0.757139690 1.279374830 C6 C 0.659608620 0.731617910 1.176866820 C7 C 0.645435850 0.765962780 1.023969190 C8 C 0.810755610 0.882813490 0.721687530 C9 C 0.828038290 0.959666740 0.661160320 C10 C 0.928592560 0.979866200 0.586010600 C11 C 1.013211950 0.923530550 0.569651930 C12 C 0.997221040 0.847003750 0.630227650 C13 C 0.897387280 0.827057480 0.707164030 C14 C 0.602738620 0.874656180 0.731756400 C15 C 0.499068980 0.879005290 0.823734030 C16 C 0.398974670 0.893578660 0.752648980 C17 C 0.391385470 0.903971750 0.573716100 C18 C 0.496772220 0.900048760 0.479361480 C19 C 0.595207880 0.887985380 0.557117570 C20 C 0.292176880 0.902536630 0.847050730 C21 C 0.487520310 0.909321170 0.297749920 H1 H 0.861347970 0.896904870 1.033546260 H2 H 0.885587290 0.836526420 1.305499540 H3 H 0.756553570 0.730237090 1.398520390 H4 H 0.604272720 0.684167510 1.215298460 H5 H 0.580716760 0.744189110 0.943005780 H6 H 0.762231100 1.003432850 0.674685950 H7 H 0.940921780 1.039672380 0.540675960 H8 H 1.091402500 0.939195390 0.510674560 H9 H 1.062805050 0.802939970 0.617792610 H10 H 0.885290780 0.767797310 0.755444150 H11 H 0.503808980 0.874129070 0.955430040 H12 H 0.671749080 0.884317990 0.486511810 H13 H 0.258904050 0.962722070 0.834155580 H14 H 0.227864100 0.862769030 0.798819160 H15 H 0.304904370 0.890081070 0.976554910 H16 H 0.428731940 0.956741180 0.267673290 H17 H 0.568886460 0.921327890 0.242305430 H18 H 0.453095430 0.855340560 0.242570660 #END data_NPL2016_Tm_DMNPYO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z _cell_length_a 7.6261 _cell_length_b 7.6261 _cell_length_c 13.6758 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197576790 0.392521570 0.038177970 C2 C 0.065059960 0.269156250 0.037664440 C3 C -0.109898650 0.317306660 0.081061710 C4 C 0.394188360 0.196271340 -0.037972160 C5 C 0.270557570 0.064039010 -0.038254890 C6 C 0.103861500 0.103344550 -0.000970940 C7 C 0.318960720 -0.110906340 -0.081584450 O1 O -0.177874140 0.006751300 -0.029845470 O2 O 0.478058200 0.476306580 0.000580360 O3 O 0.009008130 -0.177993800 0.031066250 N1 N 0.360737440 0.359229150 0.000240470 N2 N -0.031662300 -0.033059150 -0.000161910 H1 H 0.183502380 0.523183320 0.067462590 H2 H -0.212913000 0.310113710 0.026046160 H3 H -0.105171770 0.449140870 0.111654750 H4 H -0.145960430 0.226157370 0.139376590 H5 H 0.525332700 0.182069300 -0.066552970 H6 H 0.308865570 -0.214306110 -0.026944910 H7 H 0.451876070 -0.107067560 -0.110720820 H8 H 0.229567820 -0.145598030 -0.140999120 #END data_NPL2016_Tm_DMNPYO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 7.5999 _cell_length_b 14.9916 _cell_length_c 14.1851 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.630286910 0.324861240 0.097535570 N2 N 0.232645330 0.420165430 -0.085265180 C1 C 0.468945390 0.349531390 0.132068950 C2 C 0.335528450 0.380303580 0.074523850 C3 C 0.371011970 0.387519430 -0.022164030 C4 C 0.535959140 0.364534150 -0.059376000 C5 C 0.661019750 0.332511570 0.002534500 C6 C 0.161757330 0.404128120 0.118898060 C7 C 0.582882960 0.371785630 -0.162222640 O1 O 0.748696950 0.295928120 0.152109640 O2 O 0.084993580 0.388652770 -0.075496910 O3 O 0.272689810 0.476295980 -0.144237390 H1 H 0.457238610 0.342517170 0.207535220 H2 H 0.791211340 0.311589710 -0.018296610 H3 H 0.106704820 0.464975100 0.088840770 H4 H 0.065837540 0.351267000 0.106416480 H5 H 0.177691390 0.413276420 0.194659320 H6 H 0.716276730 0.347555320 -0.174013720 H7 H 0.492288220 0.333099180 -0.205878180 H8 H 0.574440280 0.440834500 -0.185618880 #END data_NPL2016_Tm_DODDAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.5396 _cell_length_b 19.6075 _cell_length_c 11.6133 _cell_angle_alpha 90.0 _cell_angle_beta 98.1096 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.818345230 0.971447850 0.574843240 C2 C 0.790827410 1.046880800 0.590276530 C3 C 0.728303070 0.936636200 0.479594500 C4 C 0.747717300 0.866530910 0.463659830 C5 C 0.650016240 0.831347630 0.357904700 C6 C 0.862126160 0.830651640 0.547553230 C7 C 0.954032050 0.863509670 0.643770600 C8 C 0.932141660 0.933538340 0.657627470 C9 C 1.189221440 0.972246120 0.929072710 C10 C 1.286999800 0.947919140 1.036955700 C11 C 1.323790470 0.875443460 1.071292850 C12 C 1.187546080 1.046899680 0.938820930 C13 C 1.331531680 1.122490490 1.101242360 C14 C 1.449919170 1.123255390 1.205433300 C15 C 1.498182910 1.185076320 1.259437170 C16 C 1.430401720 1.246300330 1.210754880 C17 C 1.312944360 1.245032040 1.106912750 C18 C 1.262525110 1.183702740 1.051535720 N1 N 1.019732100 0.968027010 0.755198020 N2 N 1.109938260 0.935314050 0.842769600 N3 N 1.342941200 0.998693950 1.104304590 N4 N 1.283577300 1.059334120 1.046829160 O1 O 1.114537280 1.087905010 0.866112440 H1 H 0.716958930 1.057200130 0.663104970 H2 H 0.713779990 1.068442690 0.512237040 H3 H 0.917400330 1.074882110 0.606776140 H4 H 0.639704290 0.965419010 0.415491440 H5 H 0.509541830 0.846987110 0.341502870 H6 H 0.654068630 0.776010970 0.368161630 H7 H 0.710109320 0.843782060 0.279990460 H8 H 0.879849760 0.776197130 0.537513980 H9 H 1.042043210 0.835751140 0.708994860 H10 H 1.017349230 1.020234110 0.761435960 H11 H 1.217163610 0.855140070 1.116360690 H12 H 1.331236320 0.843921210 0.994745230 H13 H 1.449350050 0.871809830 1.130399400 H14 H 1.501388830 1.075488700 1.242467680 H15 H 1.589842740 1.185216400 1.340225420 H16 H 1.468697930 1.294346190 1.253212750 H17 H 1.259112400 1.292265130 1.068000100 H18 H 1.171913680 1.182723130 0.970877780 #END data_NPL2016_Tm_DODDAB02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.2407 _cell_length_b 5.139 _cell_length_c 21.617 _cell_angle_alpha 90.0 _cell_angle_beta 91.2111 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119863530 0.715664840 0.598196270 C2 C 0.164803270 0.593213800 0.607615040 C3 C 0.104358710 0.901866430 0.639424090 C4 C 0.062978070 1.019188980 0.632352010 C5 C 0.047340320 1.220710660 0.677583240 C6 C 0.036232870 0.944724900 0.581756540 C7 C 0.050312160 0.758785890 0.540185490 C8 C 0.091872440 0.643661760 0.548457830 C9 C 0.105750700 0.247953160 0.415890920 C10 C 0.093084970 0.190590080 0.352634170 C11 C 0.057244680 0.316969150 0.315093360 C12 C 0.142847510 0.073112100 0.430992360 C13 C 0.178780380 -0.268232920 0.364891420 C14 C 0.177582720 -0.388311040 0.306805220 C15 C 0.207574300 -0.584956290 0.294027720 C16 C 0.238809620 -0.664003200 0.338428570 C17 C 0.239733940 -0.543461450 0.396111550 C18 C 0.210029330 -0.346105280 0.409879710 N1 N 0.106995280 0.456528360 0.506575470 N2 N 0.089320980 0.429460260 0.451217340 N3 N 0.117718860 0.006845230 0.330666790 N4 N 0.148056370 -0.068662150 0.377433600 O1 O 0.164218940 0.061618130 0.480330680 H1 H 0.162264430 0.392284500 0.624117020 H2 H 0.183557880 0.588810870 0.564929050 H3 H 0.184179040 0.701357940 0.642086690 H4 H 0.125696040 0.958445410 0.678119430 H5 H 0.071947290 1.254791520 0.714345930 H6 H 0.016632550 1.159743090 0.699198400 H7 H 0.040726760 1.406614630 0.654508470 H8 H 0.003873320 1.032631450 0.575084280 H9 H 0.029724940 0.700262040 0.501106080 H10 H 0.132848050 0.336398950 0.518654970 H11 H 0.058575210 0.250614840 0.267294420 H12 H 0.060736470 0.528571320 0.316440790 H13 H 0.024782740 0.270133300 0.333501870 H14 H 0.153247750 -0.325575170 0.272720560 H15 H 0.206409950 -0.676890770 0.248893110 H16 H 0.262099050 -0.817493560 0.328188590 H17 H 0.263841560 -0.602876490 0.431145760 H18 H 0.210743410 -0.252725560 0.454586500 #END data_NPL2016_Tm_DOPDAN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,-y,1/2+z _cell_length_a 11.0381 _cell_length_b 7.9093 _cell_length_c 23.4033 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.614490460 0.938895790 0.300432290 N2 N 0.650653690 1.046809090 0.211692130 N3 N 0.553956570 0.819205500 0.384853120 C1 C 0.699055410 0.995345830 0.264298010 C2 C 0.822485360 0.999117260 0.277400810 C3 C 0.855968930 0.940442630 0.331127410 C4 C 0.770121760 0.880327450 0.369470460 C5 C 0.649248920 0.884380330 0.351832030 C6 C 0.706358070 1.135952140 0.168413320 C7 C 0.621555400 1.191873000 0.120962330 C8 C 0.548558430 0.813203300 0.443877870 C9 C 0.430864400 0.740626370 0.466900060 O1 O 0.814021070 1.167807270 0.167296290 O2 O 0.630830590 0.857155920 0.474899190 H1 H 0.886735910 1.046333390 0.246639430 H2 H 0.950822080 0.940265550 0.343087590 H3 H 0.793537840 0.835897930 0.411574400 H4 H 0.559832930 1.032736670 0.210039310 H5 H 0.630938340 1.328332360 0.115709660 H6 H 0.526550650 1.161055140 0.128553000 H7 H 0.650707720 1.132796110 0.081097750 H8 H 0.475276710 0.800480150 0.363827740 H9 H 0.368282820 0.843766510 0.476852250 H10 H 0.450785880 0.673825810 0.506473100 H11 H 0.386711410 0.654938310 0.436837900 #END data_NPL2016_Tm_DOPDAN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2984 _cell_length_b 9.5127 _cell_length_c 9.7939 _cell_angle_alpha 90.0 _cell_angle_beta 96.5527 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.401335240 0.849929760 0.270009670 O2 O 0.000057660 1.325967600 0.687840990 N1 N 0.345810950 0.842862390 0.487694750 N2 N 0.210090000 0.983643880 0.579186730 N3 N 0.073142910 1.101227980 0.689879610 C1 C 0.294387450 0.976953060 0.494537800 C2 C 0.334445310 1.093822830 0.426831870 C3 C 0.279483750 1.221486360 0.447491400 C4 C 0.190451480 1.231673460 0.533923420 C5 C 0.159342280 1.108011120 0.598099980 C6 C -0.000492250 1.205728530 0.729500760 C7 C -0.083985680 1.156060710 0.830621110 C8 C 0.385331970 0.783424910 0.371990100 C9 C 0.409162890 0.626612660 0.383791030 H1 H 0.320178440 0.775233020 0.558195010 H2 H 0.063705810 1.004067880 0.728734360 H3 H 0.402933550 1.082549100 0.359498500 H4 H 0.307065380 1.314964970 0.396328040 H5 H 0.146194940 1.329000280 0.552448130 H6 H -0.038590780 1.088860790 0.910627530 H7 H -0.120174050 1.247925310 0.877357950 H8 H -0.157613660 1.096174030 0.776486470 H9 H 0.492813810 0.604373570 0.342595710 H10 H 0.413732870 0.586993830 0.488846620 H11 H 0.338334780 0.571038000 0.320109320 #END data_NPL2016_Tm_DPGUAN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 9.3202 _cell_length_b 21.2843 _cell_length_c 12.6773 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 94.7282 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.199062190 0.367771860 0.551230040 N2 N 0.282995440 0.382828210 0.381971660 N3 N 0.038951950 0.397390920 0.422663160 C1 C 0.165111800 0.383367180 0.448510570 C2 C 0.002534820 0.403482130 0.316115150 C3 C -0.033022730 0.461960690 0.277583890 C4 C -0.074628940 0.468475640 0.173096250 C5 C -0.082366160 0.416906780 0.104917270 C6 C -0.048333390 0.358498120 0.142690090 C7 C -0.006238420 0.351646780 0.247116090 C8 C 0.103633090 0.351703260 0.634564230 C9 C 0.153040060 0.362760410 0.737736530 C10 C 0.065779740 0.345301070 0.823493580 C11 C -0.072901870 0.317349460 0.807756120 C12 C -0.122564400 0.307048120 0.705031650 C13 C -0.036000840 0.323842050 0.618574660 H1 H 0.301613600 0.380625140 0.572360840 H2 H 0.353213510 0.350319570 0.396588610 H3 H 0.264117380 0.389874050 0.304719510 H4 H -0.027873820 0.501653560 0.331318140 H5 H -0.101546810 0.514116350 0.144763320 H6 H -0.115454000 0.422090860 0.023669190 H7 H -0.055285020 0.317858070 0.090782830 H8 H 0.018150530 0.305951610 0.276823160 H9 H 0.260563670 0.385137810 0.750476350 H10 H 0.106244790 0.354085100 0.902742190 H11 H -0.141462100 0.304057470 0.874446810 H12 H -0.230626090 0.285658440 0.691556370 H13 H -0.076364680 0.316828470 0.539332640 N4 N 0.343268030 0.144603310 0.974999480 N5 N 0.236417040 0.048168970 1.025117500 N6 N 0.452088640 0.090197790 1.108835410 C14 C 0.349666340 0.093816710 1.042304340 C15 C 0.442146480 0.045300240 1.189731770 C16 C 0.329090300 0.041373610 1.263487330 C17 C 0.326579240 -0.002050210 1.345686330 C18 C 0.436069750 -0.042368570 1.356239490 C19 C 0.549143310 -0.038415400 1.283889020 C20 C 0.552687210 0.004976250 1.201822000 C21 C 0.425786660 0.202902430 0.975235960 C22 C 0.418758930 0.240585110 0.884972810 C23 C 0.493346630 0.299743250 0.880298270 C24 C 0.576965500 0.322352680 0.965355100 C25 C 0.584521460 0.284744150 1.054716970 C26 C 0.510259680 0.225398790 1.060674970 H14 H 0.287779220 0.134733660 0.907903630 H15 H 0.139844000 0.064054220 1.008632550 H16 H 0.231117650 0.012292560 1.077396150 H17 H 0.245223430 0.073574390 1.256997390 H18 H 0.238953750 -0.004030990 1.402191850 H19 H 0.433976210 -0.076043600 1.420416540 H20 H 0.635530570 -0.069251050 1.291639210 H21 H 0.640673060 0.008728210 1.145751890 H22 H 0.353975850 0.223242240 0.818267490 H23 H 0.486295120 0.328075660 0.809727460 H24 H 0.635671810 0.368393680 0.961797650 H25 H 0.649812380 0.301531010 1.121335600 H26 H 0.519170530 0.195882330 1.129066620 #END data_NPL2016_Tm_DPGUAN03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 9.5117 _cell_length_b 12.1695 _cell_length_c 21.7004 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.020938730 0.399262660 0.252553310 N2 N -0.046573930 0.264774070 0.322020250 N3 N 0.183661860 0.341134650 0.325759980 C1 C 0.060748740 0.333873430 0.302146740 C2 C 0.224679440 0.276717580 0.376084260 C3 C 0.288138940 0.329167870 0.426541590 C4 C 0.336471440 0.268867770 0.476599210 C5 C 0.324770480 0.154636090 0.477239000 C6 C 0.264401540 0.101528370 0.426942440 C7 C 0.214846600 0.161461760 0.376794470 C8 C 0.112350560 0.444181490 0.207659550 C9 C 0.066026540 0.445943730 0.146436600 C10 C 0.148846020 0.492196250 0.100499600 C11 C 0.279920900 0.536238680 0.114870330 C12 C 0.326213660 0.533789570 0.175734900 C13 C 0.243682360 0.488830670 0.222284900 H1 H -0.072268500 0.378105930 0.233766680 H2 H -0.036905510 0.238676800 0.366053190 H3 H -0.146002490 0.288502660 0.312521140 H4 H 0.298259580 0.417810990 0.425365040 H5 H 0.384396890 0.311207350 0.515225760 H6 H 0.363302790 0.107705970 0.516161720 H7 H 0.256409950 0.012634790 0.426425210 H8 H 0.170148620 0.119424210 0.337389520 H9 H -0.035422200 0.410625180 0.134798420 H10 H 0.111068270 0.492924420 0.053378810 H11 H 0.345081330 0.571790340 0.079108200 H12 H 0.428111050 0.567719440 0.187513600 H13 H 0.279776310 0.486004890 0.269345970 N4 N 0.558759440 0.385007190 0.313731930 N5 N 0.464653010 0.255239150 0.248646230 N6 N 0.692553540 0.328980030 0.229375730 C14 C 0.578980860 0.323401730 0.260817210 C15 C 0.702415490 0.277378230 0.171832850 C16 C 0.804864900 0.196236930 0.162499630 C17 C 0.820654570 0.146867830 0.105159530 C18 C 0.735647500 0.177756020 0.055751370 C19 C 0.634780140 0.259278230 0.064341890 C20 C 0.618056640 0.308882900 0.121684970 C21 C 0.639929430 0.472682520 0.336240000 C22 C 0.628406090 0.498166350 0.398995770 C23 C 0.701185580 0.586716210 0.423785430 C24 C 0.787796310 0.650771890 0.386562420 C25 C 0.800146980 0.624740340 0.324297610 C26 C 0.727427350 0.536658880 0.298778830 H14 H 0.493247530 0.350173710 0.344618510 H15 H 0.465972900 0.220769690 0.206301240 H16 H 0.369854430 0.287900010 0.258883610 H17 H 0.871207070 0.173416540 0.200997440 H18 H 0.900235310 0.084044300 0.098931350 H19 H 0.748708680 0.139443860 0.011050890 H20 H 0.569223280 0.285129070 0.026108380 H21 H 0.541564540 0.374043130 0.127885620 H22 H 0.561735180 0.448137570 0.428359100 H23 H 0.690535830 0.605145210 0.472430790 H24 H 0.845194810 0.719540910 0.405833800 H25 H 0.867803900 0.673468690 0.294809280 H26 H 0.739892770 0.515543510 0.250832400 #END data_NPL2016_Tm_DPIPDS # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.2698 _cell_length_b 11.2469 _cell_length_c 11.4762 _cell_angle_alpha 90.0 _cell_angle_beta 96.4726 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.029351100 0.375973610 0.274391890 S2 S 0.225184840 0.368394790 0.367607750 N1 N -0.075803270 0.299606300 0.350035550 N2 N 0.314659320 0.264104150 0.304625380 C1 C -0.107561880 0.353115820 0.459919010 C2 C -0.237292610 0.303641250 0.492404080 C3 C -0.233434230 0.167684220 0.500451540 C4 C -0.189882140 0.113760370 0.388397160 C5 C -0.063067800 0.170107970 0.356511250 C6 C 0.279275690 0.139345620 0.320322660 C7 C 0.390772230 0.057522390 0.292912410 C8 C 0.427565360 0.080229700 0.169147540 C9 C 0.455161120 0.212603750 0.152021670 C10 C 0.342259500 0.290061260 0.184270990 H1 H -0.028672930 0.335239530 0.531137820 H2 H -0.113426260 0.449121440 0.447369310 H3 H -0.258183980 0.342654810 0.575630070 H4 H -0.315725220 0.331233950 0.425238560 H5 H -0.329139620 0.132512260 0.516194430 H6 H -0.175720720 0.017683140 0.398076490 H7 H -0.266574280 0.127929130 0.315348070 H8 H -0.040364350 0.137939260 0.271496180 H9 H 0.019144130 0.145375060 0.422222570 H10 H 0.258668950 0.127746490 0.410781930 H11 H 0.189377580 0.117128350 0.262700670 H12 H 0.361138270 -0.035053990 0.302802430 H13 H 0.475822530 0.073878680 0.357424660 H14 H 0.512454580 0.026640130 0.152778140 H15 H 0.346098380 0.052447840 0.104770250 H16 H 0.471416830 0.230727340 0.061110880 H17 H 0.544498620 0.238152610 0.207602820 H18 H 0.254105670 0.274192800 0.122142320 H19 H 0.366765560 0.384157350 0.179816390 H20 H -0.163956120 0.141399740 0.575752740 #END data_NPL2016_Tm_DPIPDS01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.3451 _cell_length_b 10.7224 _cell_length_c 11.7849 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.478163560 0.192641140 0.219682680 S2 S 0.522629020 0.180781730 0.040405830 N1 N 0.336622110 0.117521740 0.247079830 N2 N 0.628745050 0.063408850 0.015601190 C1 C 0.340606230 -0.019260820 0.249580140 C2 C 0.218399530 -0.070545880 0.305650190 C3 C 0.097626260 -0.025165300 0.243139330 C4 C 0.097849620 0.117589090 0.238497200 C5 C 0.223190020 0.166766060 0.186353520 C6 C 0.585188770 -0.064751420 0.034826570 C7 C 0.671030630 -0.156853130 -0.029794430 C8 C 0.813962160 -0.137097300 -0.000536990 C9 C 0.852412390 -0.000538050 -0.017526040 C10 C 0.763102370 0.084880780 0.050781580 H1 H 0.426904480 -0.047244810 0.296232690 H2 H 0.348459370 -0.056863340 0.162876090 H3 H 0.215533150 -0.039360840 0.394079820 H4 H 0.223137480 -0.172511260 0.306284560 H5 H 0.010056400 -0.059311020 0.284783180 H6 H 0.097384630 -0.062831310 0.156587940 H7 H 0.088149330 0.155053280 0.324519840 H8 H 0.016073480 0.152390310 0.188865210 H9 H 0.227868590 0.140573670 0.096081280 H10 H 0.227333620 0.268272390 0.191051380 H11 H 0.485242630 -0.071708110 0.006160210 H12 H 0.587049450 -0.086523670 0.126227850 H13 H 0.656369130 -0.142843900 -0.120915310 H14 H 0.640832320 -0.252108180 -0.009659730 H15 H 0.874771580 -0.198416540 -0.052018600 H16 H 0.830471450 -0.163001330 0.088374050 H17 H 0.843094330 0.024658330 -0.107190680 H18 H 0.952779750 0.015197310 0.007877470 H19 H 0.774527350 0.066098660 0.142199320 H20 H 0.785707920 0.182799070 0.035951010 #END data_NPL2016_Tm_DPYRAM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 1/2+x,-y,1/2-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 1/2-x,+y,1/2+z 8 +x,1/2-y,1/2+z _cell_length_a 17.6751 _cell_length_b 12.8042 _cell_length_c 8.2801 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480788750 0.861969770 0.218689100 C2 C 0.800061630 0.966691330 0.569789210 C3 C 0.452414670 0.764184090 0.179916830 C4 C 0.493632260 0.677014650 0.230836140 C5 C 0.560019610 0.691275940 0.315925990 C6 C 0.584725950 0.794167960 0.346282210 C7 C 0.686830050 0.899382510 0.483482510 C8 C 0.648875320 0.993412980 0.515430630 C9 C 0.691123890 1.076045290 0.574999420 C10 C 0.768394920 1.063625110 0.603129930 N1 N 0.545219130 0.877773100 0.299881680 N2 N 0.651134290 0.808139780 0.432299930 N3 N 0.760828380 0.886033990 0.511564490 H1 H 0.450599490 0.932206170 0.183182790 H2 H 0.859861170 0.952469710 0.590552160 H3 H 0.399991300 0.756265980 0.113552630 H4 H 0.473636020 0.598729000 0.205158740 H5 H 0.592882480 0.625363560 0.358588370 H6 H 0.686449760 0.746174050 0.435750910 H7 H 0.589307100 1.000243550 0.489751350 H8 H 0.663597110 1.149928850 0.600235420 H9 H 0.802844350 1.126681680 0.649733910 #END data_NPL2016_Tm_DPYRAM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.8637 _cell_length_b 10.9045 _cell_length_c 10.421 _cell_angle_alpha 88.404 _cell_angle_beta 97.8625 _cell_angle_gamma 106.2881 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.827517820 0.332880460 0.080117190 N2 N 0.588605610 0.267185110 0.155786550 N3 N 0.478087170 0.081044370 0.267186330 C1 C 0.943807430 0.311026450 0.023387580 C2 C 0.947532170 0.190184580 -0.012057910 C3 C 0.821273270 0.086701880 0.012650530 C4 C 0.698643250 0.106625780 0.070927120 C5 C 0.707912760 0.232563770 0.104545240 C6 C 0.466161140 0.192764870 0.217862400 C7 C 0.330970940 0.235640480 0.221917610 C8 C 0.209625950 0.161690250 0.284620140 C9 C 0.222428880 0.045725340 0.338557280 C10 C 0.358183810 0.010169290 0.325618960 H1 H 1.038456170 0.395075100 0.005589810 H2 H 1.045062780 0.177657380 -0.057445330 H3 H 0.817880150 -0.009515190 -0.014035770 H4 H 0.600745450 0.028678340 0.093555090 H5 H 0.598864230 0.361664620 0.151673490 H6 H 0.323550000 0.324842160 0.176731510 H7 H 0.104801230 0.192922020 0.289925140 H8 H 0.129605390 -0.015350020 0.387644630 H9 H 0.372834580 -0.079959200 0.364241580 N4 N 0.626192200 0.554546140 0.171484520 N5 N 0.880473580 0.564627880 0.253270940 N6 N 1.066643190 0.688401640 0.415922840 C11 C 0.501148000 0.601197140 0.153579650 C12 C 0.499451630 0.716058020 0.207138450 C13 C 0.637274380 0.785691290 0.282950750 C14 C 0.769614350 0.739967750 0.302844940 C15 C 0.757743440 0.622220980 0.245251640 C16 C 1.020765030 0.586430050 0.337116260 C17 C 1.111697980 0.499141600 0.334775970 C18 C 1.252509170 0.520226650 0.417147460 C19 C 1.301015340 0.626629050 0.500240320 C20 C 1.203424530 0.706633340 0.495143610 H10 H 0.397248440 0.543261910 0.093231890 H11 H 0.394530530 0.749528080 0.189797090 H12 H 0.642355630 0.876192490 0.326418700 H13 H 0.878448360 0.790297690 0.360976270 H14 H 0.850023820 0.482494630 0.201352400 H15 H 1.070805470 0.417316250 0.269521090 H16 H 1.324214770 0.454413300 0.417157840 H17 H 1.410550210 0.646458810 0.566274490 H18 H 1.235656650 0.790637240 0.557594850 #END data_NPL2016_Tm_DPYRAM02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9628 _cell_length_b 8.7005 _cell_length_c 24.8165 _cell_angle_alpha 90.0 _cell_angle_beta 95.6827 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.654741800 0.460689680 0.455755180 N2 N 0.629660600 0.664207920 0.512139310 N3 N 0.791298450 0.418956240 0.381363560 C1 C 0.718509020 0.592544850 0.479816070 C2 C 0.865277690 0.641312530 0.473766720 C3 C 0.917863750 0.770620070 0.502121840 C4 C 0.826099340 0.847235960 0.535605960 C5 C 0.683283990 0.788438410 0.539027410 C6 C 0.717087100 0.359659420 0.420578360 C7 C 0.705520710 0.200500790 0.428946840 C8 C 0.765748150 0.101552770 0.393133570 C9 C 0.840517540 0.162598280 0.351323940 C10 C 0.851450630 0.321539760 0.347957150 H1 H 0.564024720 0.422027530 0.472651020 H2 H 0.932248900 0.581527030 0.446659270 H3 H 1.030587360 0.811352780 0.498184320 H4 H 0.863935730 0.948640640 0.558243800 H5 H 0.607352510 0.843074140 0.564679350 H6 H 0.650127180 0.157381470 0.462755640 H7 H 0.757160450 -0.021722810 0.398327870 H8 H 0.890259440 0.089433430 0.322698800 H9 H 0.911098070 0.374394010 0.316729330 N4 N 0.912159190 0.717636080 0.329704570 N5 N 1.127079400 0.685014120 0.384987150 N6 N 0.848505410 0.842313790 0.246626100 C11 C 1.061492550 0.759997400 0.341716690 C12 C 1.135896080 0.871736550 0.313563970 C13 C 1.283976070 0.903504940 0.331749340 C14 C 1.353761070 0.826082790 0.376531970 C15 C 1.269475990 0.718028890 0.401532620 C16 C 0.807319360 0.756838320 0.287313990 C17 C 0.658462920 0.705572610 0.289193080 C18 C 0.552851110 0.743417640 0.246998270 C19 C 0.595446240 0.831963200 0.204057540 C20 C 0.743933700 0.878049910 0.206303570 H10 H 0.877895720 0.642595970 0.356951980 H11 H 1.078065270 0.927458620 0.278772400 H12 H 1.344700580 0.989086450 0.310851030 H13 H 1.469186390 0.848508270 0.391592240 H14 H 1.318059890 0.654464180 0.436656400 H15 H 0.628717060 0.637899880 0.323203050 H16 H 0.437930400 0.705064180 0.247476840 H17 H 0.515960620 0.864246320 0.170283100 H18 H 0.782637730 0.947652650 0.174119130 #END data_NPL2016_Tm_DTBPTR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.9511 _cell_length_b 13.3 _cell_length_c 16.6579 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.844875050 0.119627120 0.729157300 C2 C 1.073023990 0.016275690 0.552397790 C3 C 1.101425500 0.102864630 0.507956020 C4 C 1.047293650 0.194628370 0.535545180 C5 C 0.968619270 0.199928090 0.607468330 C6 C 0.901998890 0.120862050 0.816397160 C7 C 1.077675080 0.109764700 0.829359480 C8 C 1.127203240 0.000190430 0.813377020 C9 C 1.130913110 0.137981570 0.914572590 C10 C 1.172554180 0.177877660 0.773872120 C11 C 0.794026630 0.086784450 0.888373820 C12 C 0.701187730 0.067354760 0.704970860 C13 C 0.624434220 0.087090420 0.868504520 C14 C 0.804737180 0.162897940 0.958826020 C15 C 0.829443980 -0.019410460 0.920175080 C16 C 0.585703950 0.120909360 0.668754890 C17 C 0.459179930 0.071558600 0.640415760 C18 C 0.447438670 -0.032520640 0.646939620 C19 C 0.563613240 -0.086850660 0.681811990 C20 C 0.689656030 -0.037203030 0.710282900 C21 C 0.943036840 0.114152000 0.653813360 C22 C 0.992853110 0.021823890 0.623760130 S1 S 0.835516300 0.244038410 0.776473330 H1 H 1.112056370 -0.056164620 0.531201200 H2 H 1.163487450 0.098604180 0.452206020 H3 H 1.066474660 0.262655870 0.501220060 H4 H 0.929571400 0.271878070 0.629286300 H5 H 1.107217080 -0.021671660 0.751453110 H6 H 1.247579540 -0.005408410 0.823724260 H7 H 1.073020360 -0.054033580 0.852549320 H8 H 1.089874690 0.087798920 0.961183220 H9 H 1.252660250 0.132427690 0.915508170 H10 H 1.101945820 0.215318440 0.929795590 H11 H 1.137678860 0.256169610 0.777944530 H12 H 1.288880610 0.172572260 0.793255500 H13 H 1.168906260 0.155612460 0.711333910 H14 H 0.587383020 0.019475320 0.837954500 H15 H 0.564308950 0.089839350 0.925525160 H16 H 0.591334660 0.152645610 0.833865830 H17 H 0.772268950 0.237789140 0.938423580 H18 H 0.725804810 0.140007600 1.005356430 H19 H 0.913419920 0.168187080 0.986879680 H20 H 0.938021390 -0.024813040 0.949302690 H21 H 0.745230700 -0.039668950 0.964872940 H22 H 0.824289560 -0.075576830 0.872486160 H23 H 0.594393310 0.201943370 0.664057760 H24 H 0.369610130 0.114520200 0.613190320 H25 H 0.348861420 -0.070985250 0.624968030 H26 H 0.555804450 -0.167898860 0.687249520 H27 H 0.778451430 -0.079895400 0.738337480 H28 H 0.967841530 -0.046970670 0.655509830 #END data_NPL2016_Tm_DTBPTR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9446 _cell_length_b 16.371 _cell_length_c 13.5158 _cell_angle_alpha 90.0 _cell_angle_beta 100.3388 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.631783430 0.187166230 0.867659760 C2 C 0.830501860 0.014541090 0.749060960 C3 C 0.868369050 -0.039343600 0.829348030 C4 C 0.830948810 -0.019187470 0.921888540 C5 C 0.759484170 0.054635090 0.934368100 C6 C 0.693658230 0.275061870 0.880947280 C7 C 0.869425320 0.288097430 0.878324370 C8 C 0.899177040 0.277479960 0.769780780 C9 C 0.932020090 0.372590680 0.915822260 C10 C 0.975256240 0.227613790 0.945475080 C11 C 0.581426560 0.351165080 0.851699270 C12 C 0.474906270 0.167653730 0.808753940 C13 C 0.409783460 0.332338280 0.845684190 C14 C 0.611859460 0.417762980 0.934696760 C15 C 0.596689410 0.389746090 0.749955800 C16 C 0.367611620 0.128257800 0.854849410 C17 C 0.228491620 0.104121220 0.799057040 C18 C 0.195612540 0.118089940 0.695817030 C19 C 0.303431430 0.156095180 0.648791130 C20 C 0.442157250 0.180287220 0.704867610 C21 C 0.725076850 0.110408860 0.855356730 C22 C 0.757641260 0.087848350 0.761666870 S1 S 0.649788630 0.225300780 0.996764060 H1 H 0.392679950 0.117837230 0.935276960 H2 H 0.733340430 0.070480660 1.007086480 H3 H 1.017351410 0.293662440 0.768209590 H4 H 0.883893520 0.214456780 0.744986410 H5 H 0.827399350 0.316146610 0.715513410 H6 H 0.885130340 0.422929490 0.867455760 H7 H 1.054332870 0.372226720 0.916489770 H8 H 0.915852490 0.384551730 0.992544620 H9 H 1.092142820 0.241697470 0.937940500 H10 H 0.965775660 0.234263250 1.024317580 H11 H 0.954950680 0.164196660 0.924471590 H12 H 0.145626140 0.074366640 0.836360410 H13 H 0.356950310 0.305161630 0.774783740 H14 H 0.388814300 0.293828630 0.907265310 H15 H 0.352238750 0.390505680 0.851561210 H16 H 0.721808930 0.446998190 0.942879760 H17 H 0.598957320 0.392090100 1.007255510 H18 H 0.526582970 0.465718950 0.916125290 H19 H 0.510561280 0.437451740 0.731979810 H20 H 0.706865650 0.418131510 0.750302030 H21 H 0.576450330 0.345023770 0.689139550 H22 H 0.087212440 0.099419790 0.652350780 H23 H 0.279284070 0.167268830 0.568451390 H24 H 0.524389990 0.210695370 0.667799910 H25 H 0.724441430 0.127020740 0.697151490 H26 H 0.856214260 -0.000739900 0.675897590 H27 H 0.924728820 -0.096595780 0.819531580 H28 H 0.857496990 -0.060872430 0.984906970 #END data_NPL2016_Tm_DUDNAS # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.4338 _cell_length_b 6.7812 _cell_length_c 16.1126 _cell_angle_alpha 90.0 _cell_angle_beta 104.539 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.781067980 0.277657570 0.480809510 O2 O 0.738048210 0.307817660 0.756261060 O3 O 0.880236800 0.628601820 0.579080520 N1 N 0.790246060 0.300313790 0.627004130 C1 C 0.736327140 0.281872020 0.538919410 C2 C 0.615686520 0.265886520 0.535470940 C3 C 0.525226900 0.249483550 0.465370640 C4 C 0.419964840 0.238556570 0.481348000 C5 C 0.407037290 0.244219730 0.565034790 C6 C 0.498968080 0.261540000 0.635351980 C7 C 0.602747510 0.272548680 0.618750420 C8 C 0.714426270 0.295560220 0.679205380 C9 C 0.905860040 0.335457840 0.658595350 C10 C 0.952364930 0.504970600 0.631316670 C11 C 1.066545630 0.536871500 0.660204080 C12 C 1.132297400 0.404310560 0.717198260 C13 C 1.085651410 0.239451420 0.745747190 C14 C 0.972083280 0.205184710 0.715741070 C15 C 0.924135780 0.780307450 0.536351570 H1 H 0.536390350 0.245234740 0.400865350 H2 H 0.347080840 0.225699310 0.428121410 H3 H 0.324360070 0.235502850 0.575378520 H4 H 0.490135900 0.266968940 0.700487680 H5 H 1.104150070 0.665465110 0.639490040 H6 H 1.220743840 0.431666150 0.739463030 H7 H 1.136945130 0.137508280 0.790403310 H8 H 0.933745400 0.076949110 0.736217570 H9 H 0.965454810 0.894471100 0.581242530 H10 H 0.853006250 0.844725720 0.490890670 H11 H 0.981972720 0.720248200 0.501677500 #END data_NPL2016_Tm_DUDNAS01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.7607 _cell_length_b 7.2844 _cell_length_c 30.9634 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.446747710 0.382058870 0.072579300 O2 O 0.746637750 0.261931240 0.163973010 O3 O 0.428258650 0.040099560 0.125120580 N1 N 0.576702920 0.320342500 0.127663070 C1 C 0.542581620 0.354922970 0.084614410 C2 C 0.649769250 0.354204450 0.058896290 C3 C 0.666423500 0.386252740 0.015293250 C4 C 0.778053060 0.379879640 -0.000133280 C5 C 0.869109660 0.343490740 0.027602000 C6 C 0.851410520 0.312932070 0.071659200 C7 C 0.740520220 0.319309870 0.086552650 C8 C 0.695407890 0.294899610 0.131186070 C9 C 0.499501860 0.294945330 0.162405100 C10 C 0.420675770 0.150106940 0.160298510 C11 C 0.342751680 0.127837630 0.193879430 C12 C 0.345972130 0.245276790 0.229411980 C13 C 0.425767020 0.385569840 0.231887900 C14 C 0.502169220 0.410347120 0.198022300 C15 C 0.343555510 -0.096440820 0.118976340 H1 H 0.595140280 0.414602530 -0.005818030 H2 H 0.794522040 0.403677380 -0.034106980 H3 H 0.954701330 0.339473660 0.014684150 H4 H 0.921221200 0.285590750 0.093539520 H5 H 0.280400780 0.018934460 0.192734230 H6 H 0.285279170 0.225620660 0.255339520 H7 H 0.428287960 0.475783890 0.259654850 H8 H 0.564559220 0.519526190 0.198857660 H9 H 0.344151030 -0.197266630 0.145211850 H10 H 0.364845800 -0.164159200 0.088721350 H11 H 0.258994590 -0.034580060 0.116432540 #END data_NPL2016_Tm_DUDZIL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 7.7418 _cell_length_b 13.0174 _cell_length_c 11.8294 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 95.5426 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147046650 0.131542400 0.063687810 C2 C 0.162895180 0.031787240 0.111486210 C3 C 0.067068650 0.002252620 0.208144010 C4 C -0.032976110 0.070358300 0.261239130 C5 C -0.039476140 0.170764080 0.220205940 C6 C 0.049260450 0.200579340 0.123195620 C7 C 0.269052000 -0.041664790 0.054759750 C8 C 0.334392230 -0.126907330 0.122364880 C9 C 0.332064110 -0.224620300 0.072873940 C10 C 0.393813810 -0.305570230 0.132243760 C11 C 0.461076630 -0.289158490 0.240812150 C12 C 0.465667190 -0.191738340 0.290032110 C13 C 0.400896220 -0.111002470 0.231590710 N1 N 0.223970270 0.160714180 -0.035101130 N2 N -0.130104440 0.037697070 0.362899020 O1 O -0.204814810 0.102903340 0.413401730 O2 O -0.130600320 -0.052673040 0.392492000 O3 O 0.307136130 -0.033452850 -0.045948840 H1 H 0.070298510 -0.074138750 0.243157040 H2 H -0.116159890 0.222730320 0.264993580 H3 H 0.041231630 0.277284190 0.089122220 H4 H 0.229615440 0.235054190 -0.059058890 H5 H 0.284136720 0.108493690 -0.080030120 H6 H 0.281992160 -0.235611070 -0.012185080 H7 H 0.389904520 -0.381407640 0.094027290 H8 H 0.509833110 -0.352236880 0.286947840 H9 H 0.518897960 -0.178700900 0.374084820 H10 H 0.404030410 -0.035363810 0.270076690 #END data_NPL2016_Tm_DUDZIL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.862 _cell_length_b 15.1054 _cell_length_c 13.7254 _cell_angle_alpha 90.0 _cell_angle_beta 98.7042 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.476413410 0.419242440 0.058849780 O2 O 1.466360020 0.156246820 0.041807530 O3 O 1.411399870 0.224449730 0.175601290 N1 N 0.545363630 0.355054660 -0.115460450 N2 N 1.356702860 0.206015870 0.088131880 C1 C 0.814847310 0.340503800 0.036442680 C2 C 0.741812100 0.320556930 -0.065516780 C3 C 0.881965240 0.264498310 -0.114241960 C4 C 1.080701540 0.227507640 -0.064939840 C5 C 1.146955220 0.245978070 0.035263440 C6 C 1.017310680 0.301936320 0.084876930 C7 C 0.678752070 0.401092230 0.089895820 C8 C 0.790146560 0.440951250 0.185170100 C9 C 1.001121830 0.485512490 0.192440670 C10 C 1.090732940 0.528679570 0.279409990 C11 C 0.971396250 0.526912830 0.359737240 C12 C 0.760030570 0.483167110 0.352521860 C13 C 0.667931150 0.441563700 0.265091790 H1 H 0.487102650 0.331637610 -0.183290040 H2 H 0.434877350 0.384531900 -0.075500650 H3 H 0.828624860 0.250154530 -0.191737560 H4 H 1.186811600 0.183963800 -0.101653210 H5 H 1.074521860 0.314683480 0.162114340 H6 H 1.094166220 0.486792700 0.130006650 H7 H 1.253659750 0.563510190 0.284433360 H8 H 1.042403140 0.559844270 0.427742110 H9 H 0.666507660 0.482141970 0.414832310 H10 H 0.501307890 0.409237400 0.257658950 #END data_NPL2016_Tm_DUNWOZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 11.1571 _cell_length_b 9.8739 _cell_length_c 17.7798 _cell_angle_alpha 89.7381 _cell_angle_beta 108.374 _cell_angle_gamma 90.2674 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.963817220 0.540466670 0.134811320 Cl2 Cl 2.035640870 0.544231750 0.361968310 O1 O 1.312920750 0.512558000 0.132555040 O2 O 1.319319510 0.341508550 0.224440290 O3 O 1.686452420 0.514484970 0.368013940 O4 O 1.678805130 0.346505450 0.275793080 C1 C 1.012090620 0.401171800 0.089673440 C2 C 0.919006870 0.331019450 0.032045770 C3 C 0.952815710 0.221477320 -0.005628990 C4 C 1.078895990 0.182557180 0.014322200 C5 C 1.170472770 0.253528850 0.072009010 C6 C 1.138788290 0.364058680 0.110672400 C7 C 1.242357220 0.437351060 0.172220230 C8 C 1.410016740 0.589305570 0.187411170 C9 C 1.416282950 0.407015410 0.285909550 C10 C 1.987416280 0.405070480 0.408221190 C11 C 2.080746610 0.334617650 0.465513600 C12 C 2.046937520 0.225087200 0.503937710 C13 C 1.920636280 0.186460950 0.485052560 C14 C 1.828831670 0.257749190 0.427704100 C15 C 1.860511130 0.368298720 0.388324900 C16 C 1.756568060 0.442100110 0.327314820 C17 C 1.586952490 0.588742460 0.313836140 C18 C 1.497448670 0.497446440 0.250806580 C19 C 1.579288300 0.409859720 0.215057890 H1 H 0.821585430 0.362608100 0.017235630 H2 H 0.880432200 0.166773180 -0.050490160 H3 H 1.105503990 0.097124320 -0.014900310 H4 H 1.268617730 0.223803600 0.088840420 H5 H 1.204151510 0.507524480 0.206580460 H6 H 1.367308470 0.665960850 0.215778140 H7 H 1.461325760 0.641607150 0.152767850 H8 H 1.472590020 0.327111590 0.322587130 H9 H 1.373376090 0.467672000 0.322365450 H10 H 2.178341890 0.365930050 0.479457940 H11 H 2.119489670 0.170136660 0.548537130 H12 H 1.894034450 0.101022490 0.514853630 H13 H 1.730479530 0.228391530 0.411749310 H14 H 1.793715140 0.513952330 0.292794770 H15 H 1.627852820 0.665862720 0.284090060 H16 H 1.537207160 0.640441880 0.349257080 H17 H 1.524021340 0.328815790 0.178933380 H18 H 1.619570560 0.472838220 0.177775590 #END data_NPL2016_Tm_DUNWOZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 7.0197 _cell_length_b 7.5012 _cell_length_c 34.9377 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl -0.008601250 0.665053790 0.082383350 Cl2 Cl -1.136562140 1.618705230 0.190915820 O1 O -0.450503950 1.022765150 0.064314440 O2 O -0.544602280 0.822399070 0.111754730 O3 O -0.747030910 1.277025530 0.178440380 O4 O -0.952303120 1.127653470 0.137052020 C1 C -0.517094540 0.535031090 0.007263430 C2 C -0.348165380 0.438540400 0.004133510 C3 C -0.193701410 0.480246360 0.027323590 C4 C -0.209407030 0.618832840 0.053637150 C5 C -0.376835510 0.717195410 0.057286870 C6 C -0.530225350 0.672812760 0.033630330 C7 C -0.401154560 0.867740060 0.085237620 C8 C -0.563368720 0.958345120 0.140081960 C9 C -0.471667200 1.173380360 0.088826320 C10 C -0.613660100 1.136868060 0.121268310 C11 C -0.819157190 1.131911000 0.106198440 C12 C -0.603300900 1.291578300 0.149925000 C13 C -0.931703390 1.274729490 0.161719980 C14 C -1.071723880 1.257023020 0.194097720 C15 C -1.099875670 1.089912710 0.210792150 C16 C -1.222013540 1.068240190 0.241696480 C17 C -1.318089820 1.215199860 0.256592550 C18 C -1.291355600 1.383009520 0.240614040 C19 C -1.168136810 1.402339700 0.209692300 H1 H -0.637733790 0.502844540 -0.010788540 H2 H -0.336041750 0.330670370 -0.016345110 H3 H -0.061571060 0.406682010 0.025253570 H4 H -0.659966440 0.749683330 0.036303210 H5 H -0.268568100 0.893940450 0.100938700 H6 H -0.429550720 0.970402420 0.156249640 H7 H -0.675267040 0.915615150 0.159554020 H8 H -0.518767030 1.283285760 0.070689340 H9 H -0.332217120 1.208788930 0.101106760 H10 H -0.846391580 1.249625310 0.088241220 H11 H -0.845153910 1.012443520 0.089326080 H12 H -0.467431410 1.293106960 0.165128620 H13 H -0.618240780 1.419092120 0.134583830 H14 H -0.952422470 1.398350210 0.145403760 H15 H -1.025773040 0.977023970 0.198580510 H16 H -1.242321010 0.937348030 0.254137940 H17 H -1.413897600 1.199853290 0.280682260 H18 H -1.364357300 1.498633130 0.251893380 #END data_NPL2016_Tm_EBIRIR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.5813 _cell_length_b 12.0043 _cell_length_c 7.1082 _cell_angle_alpha 90.0 _cell_angle_beta 92.9972 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.598464780 0.214427460 0.043353690 N2 N 0.716963320 0.185699300 0.098709220 N3 N 0.830644160 0.168038300 0.140369110 N4 N -0.598890440 -0.213694450 0.955577780 N5 N -0.717044480 -0.185303350 0.898140390 N6 N -0.830472660 -0.167924620 0.854587420 C1 C 0.483188130 0.153097620 0.106502980 C2 C 0.350479280 0.191423840 0.047538730 C3 C 0.232615790 0.135295080 0.102325070 C4 C 0.243453140 0.040250520 0.215923180 C5 C 0.377164220 0.003027160 0.273194080 C6 C 0.496355340 0.058136880 0.219711280 C7 C 0.114828790 -0.017882140 0.280180900 C8 C 0.065204590 0.029223720 0.466468200 C9 C -0.483145720 -0.152504640 0.893488500 C10 C -0.350737550 -0.191473010 0.952428740 C11 C -0.232444640 -0.135819110 0.897896030 C12 C -0.242552480 -0.040791650 0.784210340 C13 C -0.375977240 -0.003091270 0.726549820 C14 C -0.495579900 -0.057686110 0.779826380 C15 C -0.113488720 0.016820600 0.720190860 C16 C -0.065235390 -0.029300290 0.532487100 H1 H 0.341888870 0.264701180 -0.041105370 H2 H 0.129993290 0.165660090 0.055311200 H3 H 0.388535360 -0.070825930 0.360637160 H4 H 0.598887860 0.027144040 0.265317170 H5 H 0.030105590 -0.010446150 0.171415130 H6 H 0.136033300 -0.107029520 0.297448300 H7 H 0.044662430 0.118574230 0.449452530 H8 H 0.150284300 0.022041400 0.575010850 H9 H -0.342708160 -0.264814240 1.040975480 H10 H -0.130062050 -0.166620420 0.945050410 H11 H -0.386786300 0.070703250 0.638872200 H12 H -0.597869580 -0.026371260 0.733813740 H13 H -0.028455580 0.008036480 0.828186980 H14 H -0.133688410 0.106234200 0.704907090 H15 H -0.045069110 -0.118803560 0.547868780 H16 H -0.150760440 -0.021258980 0.424777200 #END data_NPL2016_Tm_EBIRIR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,+y,-z 3 1/2+x,1/2+y,1/2+z 4 -x,1/2+y,1/2-z _cell_length_a 15.6897 _cell_length_b 5.0561 _cell_length_c 19.9724 _cell_angle_alpha 90.0 _cell_angle_beta 93.1143 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.647963500 0.339770090 0.416727540 N2 N 0.645949530 0.163760140 0.459201040 N3 N 0.651565120 -0.004531780 0.496694450 N4 N -0.148042470 1.155712260 0.083406270 N5 N -0.146338080 1.334717510 0.041721340 N6 N -0.152229740 1.505414600 0.004951830 C1 C 0.569812820 0.461249300 0.394703980 C2 C 0.575001450 0.666302260 0.348386880 C3 C 0.501143890 0.793790850 0.324269900 C4 C 0.420970780 0.721688430 0.345505810 C5 C 0.417074770 0.515338950 0.391857180 C6 C 0.490225130 0.385507070 0.416497140 C7 C 0.340677770 0.854193070 0.317352990 C8 C 0.290644510 0.682590550 0.265219530 C9 C -0.069534470 1.037079700 0.105686340 C10 C -0.074226460 0.831374900 0.151880110 C11 C -0.000042200 0.705951870 0.176081020 C12 C 0.079995270 0.781187840 0.155167610 C13 C 0.083355830 0.987134550 0.108658890 C14 C 0.009860970 1.114922900 0.083930070 C15 C 0.160550340 0.648974710 0.182900300 C16 C 0.209746060 0.817832460 0.236098240 H1 H 0.637069340 0.723107670 0.332027880 H2 H 0.505923420 0.953182450 0.288317730 H3 H 0.355688130 0.455562500 0.409325940 H4 H 0.485434630 0.226756830 0.452584830 H5 H 0.356987260 1.042651670 0.294333600 H6 H 0.299192320 0.901493180 0.358112000 H7 H 0.332373680 0.633171550 0.224755810 H8 H 0.274037570 0.494198790 0.288308320 H9 H -0.136181390 0.772330990 0.168033550 H10 H -0.004437130 0.545864190 0.211882050 H11 H 0.144590820 1.048354680 0.091177230 H12 H 0.014238550 1.273552950 0.047757040 H13 H 0.144666890 0.458083630 0.204851290 H14 H 0.202416200 0.606562540 0.142068080 H15 H 0.167504940 0.864081640 0.276452970 H16 H 0.226279840 1.007923610 0.213841910 #END data_NPL2016_Tm_EFUMAU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0186 _cell_length_b 5.2126 _cell_length_c 11.1791 _cell_angle_alpha 90.0 _cell_angle_beta 111.7906 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.090130300 0.503494650 0.286398930 C1 C 0.186622050 0.450243720 0.422451080 C2 C 0.317608650 0.257056340 0.423605440 C3 C 0.337396900 0.304449120 0.293125560 C4 C 0.208928240 0.509923340 0.224963240 H1 H 0.018767390 0.348308500 0.250963910 H2 H 0.111354740 0.381292780 0.472845710 H3 H 0.241304590 0.630586320 0.468024510 H4 H 0.428827650 0.284847350 0.506264980 H5 H 0.277889490 0.060631030 0.428647330 H6 H 0.315787310 0.128236510 0.236269180 H7 H 0.457370870 0.370224040 0.306081820 H8 H 0.263117270 0.701089210 0.240055740 H9 H 0.151390560 0.480567150 0.121217550 #END data_NPL2016_Tm_EFUMAU03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.2613 _cell_length_b 5.0097 _cell_length_c 13.6097 _cell_angle_alpha 111.667 _cell_angle_beta 105.2008 _cell_angle_gamma 90.0988 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.415184640 0.078013150 0.214650460 C1 C 0.357664310 -0.039368230 0.093364090 C2 C 0.190060670 -0.236159610 0.057389390 C3 C 0.125892800 -0.134407620 0.161588630 C4 C 0.257428740 0.121317430 0.246600610 H1 H 0.468298040 -0.080513240 0.237801110 H2 H 0.455537660 -0.151256020 0.059150550 H3 H 0.335132020 0.142083810 0.066821900 H4 H 0.212613950 -0.463236890 0.033359740 H5 H 0.099466540 -0.215659860 -0.013341640 H6 H -0.001755610 -0.070829920 0.145618260 H7 H 0.123653880 -0.307532080 0.192092320 H8 H 0.216256730 0.325608550 0.242477630 H9 H 0.278373430 0.139728830 0.331545780 N2 N 0.586155780 0.649609230 0.286024010 C5 C 0.644352620 0.774964980 0.407286230 C6 C 0.810552110 0.647049390 0.442342790 C7 C 0.876071510 0.546553080 0.338672810 C8 C 0.743753940 0.630887510 0.253882210 H10 H 0.533209710 0.444207520 0.262855840 H11 H 0.546276120 0.733435200 0.441777830 H12 H 0.668748890 1.009576840 0.434008100 H13 H 0.901219350 0.805729380 0.514477940 H14 H 0.785710580 0.464169280 0.463737920 H15 H 0.880780370 0.312824670 0.307401430 H16 H 1.003002770 0.647344960 0.355656690 H17 H 0.784199080 0.844392750 0.258334950 H18 H 0.722837480 0.479499770 0.168838570 #END data_NPL2016_Tm_EFURIH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 5.219 _cell_length_b 7.0314 _cell_length_c 10.4932 _cell_angle_alpha 90.0 _cell_angle_beta 90.1964 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.107123950 0.259144960 0.552405770 O2 O 0.352275060 0.041734500 0.754834540 O3 O 0.377544020 0.283116190 0.323607800 O4 O 0.885406720 -0.257537020 0.446580180 O5 O 0.646138730 -0.038785380 0.244989650 O6 O 0.621661610 -0.281040260 0.677797970 C1 C 0.348466650 0.164533060 0.538561310 C2 C 0.365497070 -0.010634740 0.624253460 C3 C 0.376322410 0.114428490 0.397450260 C4 C 0.639560470 -0.168590930 0.460823730 C5 C 0.626524330 0.008969380 0.375946310 C6 C 0.616062800 -0.115262430 0.601110230 H1 H 0.118105800 0.346680630 0.622501150 H2 H 0.189387620 0.102887730 0.767460190 H3 H 0.215294500 0.343968910 0.339459950 H4 H 0.504085880 0.262235960 0.564115310 H5 H 0.206535190 -0.107074730 0.600451330 H6 H 0.216371940 0.021790860 0.368738860 H7 H 0.877087210 -0.346634490 0.377267580 H8 H 0.808853960 -0.100662910 0.233395200 H9 H 0.785281120 -0.339835520 0.661984170 H10 H 0.486250650 -0.267879330 0.435087150 H11 H 0.785217140 0.103428230 0.403365920 H12 H 0.775681780 -0.020223050 0.626459320 #END data_NPL2016_Tm_EFURIH04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.8212 _cell_length_b 6.917 _cell_length_c 8.7859 _cell_angle_alpha 97.3814 _cell_angle_beta 93.3139 _cell_angle_gamma 101.2405 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.830231250 0.644130170 0.601139750 O2 O 0.638284590 0.975529620 0.637249890 O3 O 1.248718690 0.738885080 0.562975960 O4 O 1.168833360 1.357235370 0.399425270 O5 O 1.364404510 1.023998230 0.364124710 O6 O 0.751908430 1.262737580 0.438476100 C1 C 0.934360960 0.843292090 0.591688620 C2 C 0.784171000 0.957838590 0.529639930 C3 C 1.107548920 0.832033570 0.490332310 C4 C 1.065983890 1.157733660 0.408233360 C5 C 1.214110910 1.040262500 0.467694070 C6 C 0.891628130 1.166116610 0.508955910 H1 H 0.851413720 0.623811620 0.706266370 H2 H 0.996653030 0.919206400 0.706330430 H3 H 0.523069330 0.871153010 0.604753560 H4 H 0.712940930 0.879289150 0.417688960 H5 H 1.207481680 0.598176540 0.529851330 H6 H 1.048345340 0.747386720 0.377263260 H7 H 1.150487650 1.376873070 0.293899950 H8 H 1.002940540 1.083832660 0.293044790 H9 H 1.475986260 1.132461750 0.396411620 H10 H 1.283547340 1.117511500 0.580782390 H11 H 0.794319250 1.402964580 0.473219610 H12 H 0.950170520 1.247541070 0.623230820 O7 O 0.291534320 0.800291270 0.080723490 O8 O 0.116606560 0.397178890 0.093854950 O9 O 0.724152730 0.882905300 0.092131310 O10 O 0.713087280 0.195733100 -0.079311790 O11 O 0.888526080 0.602139820 -0.094552910 O12 O 0.281063810 0.114070700 -0.091133000 C7 C 0.407433050 0.649696970 0.085757030 C8 C 0.282708290 0.451428700 0.006864890 C9 C 0.598633750 0.708441240 0.006307080 C10 C 0.598530020 0.347298810 -0.084340550 C11 C 0.722863240 0.546063800 -0.007872020 C12 C 0.405497300 0.289354820 -0.005802050 H13 H 0.317821760 0.882690030 0.179174100 H14 H 0.448411470 0.634212410 0.205491480 H15 H 0.021337940 0.295649570 0.027926970 H16 H 0.230469950 0.471517500 -0.109743330 H17 H 0.698552460 0.997282020 0.049240430 H18 H 0.557217360 0.736645750 -0.109984900 H19 H 0.686221270 0.113372900 -0.177748710 H20 H 0.557215150 0.361324730 -0.204429780 H21 H 0.983721970 0.703235720 -0.028239090 H22 H 0.776099440 0.527487210 0.108946170 H23 H 0.307411940 0.000215930 -0.047868260 H24 H 0.445866210 0.262192180 0.111032080 #END data_NPL2016_Tm_EHOWIH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7271 _cell_length_b 5.7538 _cell_length_c 10.2757 _cell_angle_alpha 90.0 _cell_angle_beta 95.254 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.074211620 0.738993820 0.106203720 N2 N 0.415963300 0.128062030 0.133811580 C1 C 0.151802300 0.775072300 0.013458110 C2 C 0.245465520 0.620538590 -0.014217610 C3 C 0.261334210 0.417448220 0.059319390 C4 C 0.180780760 0.377713620 0.156119780 C5 C 0.088983900 0.542463650 0.174907850 C6 C 0.363507740 0.251763590 0.029493340 O1 O 0.396807800 0.232827700 -0.080037980 H1 H 0.138079590 0.935693170 -0.041459820 H2 H 0.305226440 0.653831000 -0.091473370 H3 H 0.186518590 0.219971790 0.213962190 H4 H 0.024153150 0.514768690 0.248646730 H5 H 0.400915880 0.166335260 0.226563010 H6 H 0.487387750 0.019339140 0.120723410 #END data_NPL2016_Tm_EHOWIH02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.259 _cell_length_b 8.017 _cell_length_c 10.2042 _cell_angle_alpha 90.0 _cell_angle_beta 105.7028 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.376823370 0.810307900 0.947782270 N2 N 0.372495940 0.177713310 0.909523240 C1 C 0.337389690 0.705496350 0.850951860 C2 C 0.338009260 0.532843630 0.866513370 C3 C 0.381846460 0.464359560 0.990033410 C4 C 0.421913900 0.573079890 1.092657030 C5 C 0.418044440 0.743446630 1.066258190 C6 C 0.385549650 0.280319120 1.020389350 O1 O 0.398194480 0.228069650 1.136211880 H1 H 0.303302610 0.762127350 0.756170160 H2 H 0.303192320 0.455247400 0.784685230 H3 H 0.454803430 0.523456430 1.190519830 H4 H 0.449338440 0.830861150 1.143904850 H5 H 0.376265190 0.053936820 0.927293490 H6 H 0.377691080 0.220884150 0.819757490 N3 N 0.120725130 0.310787230 0.057221090 N4 N 0.131481460 -0.321893210 0.029031440 C7 C 0.161167110 0.206775350 -0.002347670 C8 C 0.161951100 0.034253900 0.014120600 C9 C 0.118444280 -0.034976650 0.097732290 C10 C 0.077299150 0.072945010 0.162427130 C11 C 0.079841680 0.243241910 0.138193450 C12 C 0.116019460 -0.218915900 0.126002700 O2 O 0.102284930 -0.270934760 0.229438830 H7 H 0.194935160 0.263997640 -0.066165090 H8 H 0.197530170 -0.042599050 -0.034930540 H9 H 0.044604850 0.022774550 0.230267100 H10 H 0.047710930 0.330022670 0.186229960 H11 H 0.125148200 -0.445291060 0.042159520 H12 H 0.124737830 -0.279252700 -0.066160890 #END data_NPL2016_Tm_EMAMEL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.7197 _cell_length_b 21.8397 _cell_length_c 8.43 _cell_angle_alpha 90.0 _cell_angle_beta 111.6189 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.145714860 0.060397690 0.693395300 O1 O -0.457536010 0.169328040 0.469724640 O2 O -0.767362160 0.167713690 0.217934710 N1 N -0.260082420 0.063024480 0.413145530 C1 C -0.575501590 0.145438360 0.313984060 C2 C -0.464378090 0.088076440 0.264945550 C3 C -0.113406810 0.092026900 0.554088700 C4 C -0.195584470 0.156646110 0.578656420 C5 C -0.366269800 0.105149280 0.123310770 C6 C -0.672699900 0.039659870 0.200885090 C7 C -0.192469900 0.166036890 0.758780710 C8 C -0.031104740 0.203812890 0.534242900 H1 H -0.202474240 0.020758630 0.393913290 H2 H -0.284100400 0.064867940 0.087050700 H3 H -0.221341260 0.140424980 0.166436000 H4 H -0.520740360 0.122175140 0.012024890 H5 H -0.599907190 -0.001538290 0.161344030 H6 H -0.828588410 0.057635570 0.092408440 H7 H -0.741501520 0.027302700 0.301366070 H8 H -0.312513210 0.132227730 0.786485870 H9 H -0.002003260 0.161138090 0.851710900 H10 H -0.263868890 0.211750980 0.767225480 H11 H 0.163661620 0.198859890 0.620958630 H12 H -0.098415460 0.249679400 0.546125260 H13 H -0.039001720 0.197645120 0.403860490 #END data_NPL2016_Tm_EMAMEL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.9574 _cell_length_b 11.5223 _cell_length_c 11.5739 _cell_angle_alpha 65.8688 _cell_angle_beta 70.1083 _cell_angle_gamma 68.7252 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.260955880 0.043486780 0.089807630 O1 O 0.173931380 0.386016320 -0.203860340 O2 O 0.343338720 0.495758680 -0.361428740 N1 N 0.426581720 0.168831170 -0.134975520 C1 C 0.323833350 0.393950600 -0.278363360 C2 C 0.467558860 0.270783960 -0.259100430 C3 C 0.280922730 0.163945680 -0.052197630 C4 C 0.131990280 0.268571390 -0.099731170 C5 C 0.509554130 0.217176900 -0.371594170 C6 C 0.614969360 0.308641330 -0.258790130 C7 C 0.054273500 0.210548340 -0.155720430 C8 C 0.007570830 0.322380870 0.006364350 H1 H 0.523430290 0.095566150 -0.104047710 H2 H 0.403676260 0.194141580 -0.375250670 H3 H 0.546892410 0.290432540 -0.463831030 H4 H 0.610341490 0.127539160 -0.358437870 H5 H 0.650268380 0.381861730 -0.351438550 H6 H 0.584898810 0.348995020 -0.180801890 H7 H 0.719438690 0.221635470 -0.244808560 H8 H 0.144883290 0.171365800 -0.230742220 H9 H 0.005279940 0.130854830 -0.078715330 H10 H -0.044849250 0.287942770 -0.198298750 H11 H -0.036168360 0.243126400 0.088072530 H12 H 0.064551820 0.367468430 0.040824120 H13 H -0.095044830 0.396949520 -0.033746330 S2 S 0.744930030 0.956573200 0.431721560 O3 O 0.796999880 0.677023540 0.779944490 O4 O 0.617975140 0.617982420 0.964012320 N2 N 0.556150760 0.857488190 0.656692180 C9 C 0.642840020 0.680492170 0.850286050 C10 C 0.500769680 0.763100220 0.782370700 C11 C 0.707803310 0.851087210 0.581653600 C12 C 0.845606940 0.739603750 0.639168010 C13 C 0.431627520 0.670510390 0.761344570 C14 C 0.367600590 0.840826110 0.867957760 C15 C 0.899485890 0.631431240 0.577666020 C16 C 0.990155300 0.789632760 0.622842240 H14 H 0.465901230 0.930205580 0.615571400 H15 H 0.523982210 0.617420120 0.697544470 H16 H 0.391523250 0.599362680 0.854394490 H17 H 0.326504100 0.728134380 0.716527010 H18 H 0.326171910 0.773004770 0.962761040 H19 H 0.415406830 0.908013160 0.881350520 H20 H 0.262808200 0.898087300 0.822512410 H21 H 0.795650610 0.595818220 0.590140080 H22 H 0.951313730 0.670038740 0.474039890 H23 H 0.991772200 0.549288310 0.624445860 H24 H 1.039351410 0.835716190 0.520308370 H25 H 0.949782200 0.862420480 0.672129320 H26 H 1.084781850 0.706892220 0.666053890 #END data_NPL2016_Tm_ENVFUR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 7.3703 _cell_length_b 15.1341 _cell_length_c 9.0493 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 96.1904 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.773139670 0.486426860 0.432005290 O2 O 0.873106710 0.377500070 0.108894210 O3 O 0.772762310 0.324784530 0.322587040 N1 N 0.825016210 0.385871040 0.238306040 N2 N 0.703176190 0.722807780 0.774525110 C1 C 0.741975010 0.603124420 0.601655310 C2 C 0.734922220 0.689686480 0.638203150 C3 C 0.796629410 0.575829330 0.458525930 C4 C 0.870756170 0.619258260 0.334010370 C5 C 0.891828330 0.553384200 0.226638230 C6 C 0.830543800 0.474178640 0.291624200 C7 C 0.639689990 0.810282370 0.785909610 C8 C 0.660722390 0.662545260 0.897472230 H1 H 0.706989520 0.550108350 0.680103300 H2 H 0.760706610 0.740484620 0.553804640 H3 H 0.907861470 0.689776980 0.322820820 H4 H 0.945814800 0.561309720 0.116320020 H5 H 0.490507430 0.807519610 0.777049160 H6 H 0.681844160 0.840442500 0.891769760 H7 H 0.700406530 0.852897250 0.697764720 H8 H 0.757335680 0.612768340 0.900250640 H9 H 0.672527780 0.700094660 1.000473360 H10 H 0.522097590 0.627895930 0.889812960 #END data_NPL2016_Tm_ENVFUR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 23.2457 _cell_length_b 9.9369 _cell_length_c 8.3592 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.034555450 0.430036980 0.209963420 O2 O 0.181855890 0.370521880 0.206810100 O3 O 0.131463620 0.525733310 0.329148550 N1 N 0.136182750 0.425833400 0.243608430 N2 N -0.166459660 0.384259250 0.094860790 C1 C -0.064869690 0.403501900 0.156798720 C2 C -0.110712780 0.345797040 0.082623130 C3 C -0.007516830 0.353312760 0.141259140 C4 C 0.017497570 0.241943000 0.069246750 C5 C 0.077435300 0.252423520 0.093600430 C6 C 0.085497830 0.368198490 0.179212430 C7 C -0.181993650 0.494467660 0.200377300 C8 C -0.210135160 0.312568110 0.003432720 H1 H -0.069820130 0.491073220 0.232377960 H2 H -0.103897150 0.259991330 0.004484150 H3 H -0.004818100 0.162446260 0.007307860 H4 H 0.110992020 0.184914890 0.055654670 H5 H -0.161314330 0.588539020 0.163147810 H6 H -0.228384020 0.508852430 0.198156580 H7 H -0.168716500 0.473197190 0.323630620 H8 H -0.210954320 0.205435110 0.034131220 H9 H -0.252267320 0.354478300 0.030722390 H10 H -0.203027200 0.322387110 -0.125551280 #END data_NPL2016_Tm_EPOPDO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2716 _cell_length_b 8.3761 _cell_length_c 16.8506 _cell_angle_alpha 90.0 _cell_angle_beta 114.6578 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.385338800 0.967405150 0.239491460 O2 O 0.424551260 0.844269500 0.370168820 O3 O 0.350656280 1.153061200 0.133142540 O4 O 0.325074000 1.015426180 0.444354020 O5 O 0.230967880 1.031861690 0.264188120 C1 C 0.398075490 1.133332540 0.358493800 C2 C 0.369560210 1.145108720 0.431276060 C3 C 0.283292280 1.160554780 0.410531720 C4 C 0.224209020 1.160683660 0.316514750 C5 C 0.253069480 1.187452770 0.248032770 C6 C 0.342163000 1.215887070 0.271275360 C7 C 0.354789360 1.395585250 0.264659560 C8 C 0.443417870 1.443094250 0.298877620 C9 C 0.490142040 1.379678480 0.391546940 C10 C 0.486004160 1.197638310 0.391611520 C11 C 0.402799880 0.963020540 0.328871210 C12 C 0.359522610 1.116627980 0.204973150 H1 H 0.412810070 1.197191790 0.491721860 H2 H 0.264681760 1.226430600 0.454617760 H3 H 0.162663620 1.193292680 0.303395800 H4 H 0.212709170 1.240192060 0.186200590 H5 H 0.322150690 1.431166760 0.196459840 H6 H 0.327081370 1.458137260 0.302297420 H7 H 0.448148490 1.573020300 0.297265500 H8 H 0.469371020 1.395000190 0.255854890 H9 H 0.553001870 1.418150010 0.417861400 H10 H 0.464712930 1.429612870 0.434766520 H11 H 0.513990650 1.150498730 0.350320510 H12 H 0.520201890 1.147775810 0.456599720 O6 O 0.014113180 0.014236980 0.906691720 O7 O 0.117903470 0.178285180 0.923729100 O8 O -0.061139230 -0.201458030 0.902909200 O9 O 0.211384110 -0.023665100 0.853391020 O10 O 0.052593470 -0.125132970 0.759212090 C13 C 0.141083530 -0.110526130 0.948470080 C14 C 0.210969630 -0.123161730 0.921966480 C15 C 0.198331620 -0.190063140 0.836496660 C16 C 0.115011090 -0.240597880 0.775413450 C17 C 0.053193360 -0.262579170 0.809105480 C18 C 0.073169660 -0.236458840 0.905567730 C19 C 0.087215080 -0.400551540 0.949879680 C20 C 0.120245310 -0.391919530 1.049356490 C21 C 0.195137110 -0.285839500 1.086319780 C22 C 0.173441640 -0.116874040 1.049908250 C23 C 0.094601990 0.046220600 0.922987140 C24 C 0.000383300 -0.147486990 0.906083190 H13 H 0.269887530 -0.136454860 0.975887540 H14 H 0.247101400 -0.254121870 0.829553010 H15 H 0.109796780 -0.307583880 0.718080600 H16 H 0.004110730 -0.346143670 0.776753680 H17 H 0.129947390 -0.465725930 0.931699850 H18 H 0.030427160 -0.466342540 0.922897190 H19 H 0.074094030 -0.343757870 1.068277720 H20 H 0.133992530 -0.512403630 1.076466900 H21 H 0.242264150 -0.335608720 1.069338880 H22 H 0.219811910 -0.281705890 1.157576550 H23 H 0.224474540 -0.035013360 1.076979970 H24 H 0.127376190 -0.070350440 1.069401290 #END data_NPL2016_Tm_EPOPDO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6967 _cell_length_b 8.4989 _cell_length_c 17.4748 _cell_angle_alpha 90.0 _cell_angle_beta 96.4168 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.599429460 0.059025940 0.048637260 O2 O 0.584104680 0.194659900 0.157613030 O3 O 0.614342170 -0.134550470 -0.037102050 O4 O 0.696987300 0.012297840 0.274847580 O5 O 0.772555830 -0.021162170 0.137434630 C1 C 0.597537280 -0.093794820 0.161564450 C2 C 0.639670620 -0.108027520 0.244061620 C3 C 0.732354120 -0.137134210 0.259429250 C4 C 0.784172740 -0.145854040 0.192495250 C5 C 0.740218010 -0.172866330 0.114675830 C6 C 0.642829020 -0.188504120 0.101351830 C7 C 0.620334250 -0.363723090 0.093352090 C8 C 0.524668120 -0.398123170 0.092755220 C9 C 0.489288060 -0.320481880 0.161544710 C10 C 0.501390260 -0.142348250 0.157853550 C11 C 0.595670050 0.072079290 0.128360860 C12 C 0.616864130 -0.093116740 0.028279980 H1 H 0.598157680 -0.152116450 0.284982730 H2 H 0.757183320 -0.204664550 0.309906200 H3 H 0.850167510 -0.184768610 0.205311200 H4 H 0.773977400 -0.231869540 0.071780380 H5 H 0.643803070 -0.407619760 0.040815140 H6 H 0.655856310 -0.425695960 0.141860370 H7 H 0.514681780 -0.525368460 0.093239380 H8 H 0.489863480 -0.353816900 0.039259550 H9 H 0.421162130 -0.347086010 0.161570870 H10 H 0.521904190 -0.367911140 0.215399550 H11 H 0.467080050 -0.100430730 0.103699140 H12 H 0.473773130 -0.081054970 0.204162480 O6 O 0.995467110 -0.003669650 0.907946980 O7 O 0.892998820 -0.177236000 0.862498220 O8 O 1.066375990 0.216824760 0.948743580 O9 O 0.798222580 0.010896590 0.736958100 O10 O 0.964962770 0.133039350 0.745035070 C13 C 0.857850090 0.103924890 0.870464760 C14 C 0.788806980 0.108687480 0.801958690 C15 C 0.807152000 0.176149160 0.728051130 C16 C 0.895541160 0.237520670 0.721305540 C17 C 0.954102220 0.267507590 0.791623430 C18 C 0.926486140 0.236677560 0.871286700 C19 C 0.903560400 0.394731230 0.906021800 C20 C 0.862311410 0.377921040 0.980749370 C21 C 0.785279940 0.267078820 0.969100080 C22 C 0.814857900 0.103811400 0.946761660 C23 C 0.912706650 -0.044565800 0.875203100 C24 C 1.004278810 0.156864450 0.915494250 H13 H 0.723463770 0.114120710 0.816782620 H14 H 0.755894290 0.232974100 0.691022970 H15 H 0.903587210 0.304942480 0.669772820 H16 H 1.003661430 0.356797040 0.790918700 H17 H 0.961900500 0.465502120 0.915257710 H18 H 0.859156850 0.456260160 0.863266580 H19 H 0.843124000 0.493964940 0.999645330 H20 H 0.909352890 0.331943080 1.026287370 H21 H 0.753758670 0.258287660 1.021631830 H22 H 0.737530500 0.313868570 0.924254320 H23 H 0.860372320 0.058686600 0.993670440 H24 H 0.762053280 0.019484040 0.939763710 #END data_NPL2016_Tm_ESTRON11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.2449 _cell_length_b 16.7056 _cell_length_c 7.7143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809819750 0.190219670 0.657654630 C2 C 0.776823380 0.164901810 0.822794420 C3 C 0.576192350 0.154504490 0.726515850 C4 C 0.455833660 0.156361600 0.784228160 C5 C 0.436938220 0.098975520 0.935127790 C6 C 0.515404050 0.120440460 1.084510040 C7 C 0.469407070 0.075740540 1.242877790 C8 C 0.344565420 0.083418290 1.218405140 C9 C 0.326413150 0.103922580 1.026147480 C10 C 0.445966110 0.010784950 0.875108820 C11 C 0.918391650 0.190881570 0.606708940 C12 C 0.998438300 0.165838200 0.723149770 C13 C 0.967713810 0.140557600 0.887791390 C14 C 0.858212150 0.139848020 0.939006540 C15 C 0.831453000 0.109900160 1.119560660 C16 C 0.715394720 0.129929330 1.177877670 C17 C 0.634648120 0.111551920 1.032298840 C18 C 0.657112270 0.167976690 0.877290950 O1 O 1.104688370 0.167016310 0.668672040 O2 O 0.239707320 0.118902890 0.959748110 H1 H 0.749253250 0.210352530 0.565278260 H2 H 0.942432100 0.210627810 0.478590060 H3 H 1.029891170 0.120877120 0.979013870 H4 H 0.891129770 0.133721380 1.211694300 H5 H 0.695393880 0.095827280 1.294630780 H6 H 0.649307230 0.049700780 0.990276290 H7 H 0.641792020 0.228988880 0.925658170 H8 H 0.594915990 0.097413390 0.663450390 H9 H 0.434275710 0.217075010 0.825653540 H10 H 0.502205670 0.184592760 1.110136010 H11 H 0.494804030 0.012970030 1.241740560 H12 H 0.309841370 0.131702560 1.296703710 H13 H 0.389243380 0.000861080 0.767992600 H14 H 0.587798010 0.200616810 0.627938240 H15 H 0.402181880 0.141805600 0.675460130 H16 H 0.841909740 0.044639870 1.121269780 H17 H 0.709292130 0.193503560 1.212042500 H18 H 0.425837060 -0.031484850 0.978241870 H19 H 0.497082110 0.101488440 1.365146030 H20 H 0.298781540 0.029388880 1.251365010 H21 H 0.527890460 -0.003541820 0.829367250 H22 H 1.150965550 0.151280440 0.763603540 #END data_NPL2016_Tm_ESTRON14 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.9436 _cell_length_b 10.3025 _cell_length_c 18.5629 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.674231870 0.793153380 0.312794310 O2 O 1.160559140 0.291091880 -0.155689560 C1 C 0.728343980 0.555864830 0.166776530 C2 C 0.651281520 0.624625260 0.222084300 C3 C 0.740819540 0.721591430 0.257739310 C4 C 0.905883750 0.747399510 0.237384560 C5 C 0.983218520 0.678286260 0.181899630 C6 C 1.162216520 0.714519650 0.161895750 C7 C 1.247074730 0.614548670 0.113320000 C8 C 1.128284950 0.574519360 0.052576100 C9 C 0.976337970 0.501027210 0.085232150 C10 C 0.894176690 0.580135740 0.145325660 C11 C 0.850889500 0.456396310 0.026650830 C12 C 0.936088360 0.378272210 -0.033928080 C13 C 1.084766770 0.453228600 -0.065136530 C14 C 1.209279730 0.488154650 -0.004202960 C15 C 1.369758190 0.531043890 -0.044105450 C16 C 1.378538570 0.435339500 -0.108146560 C17 C 1.200115460 0.379099030 -0.116416790 C18 C 1.023446410 0.572990940 -0.108122490 H1 H 0.558738800 0.768482070 0.320336820 H2 H 0.656171570 0.480891180 0.140107220 H3 H 0.522389780 0.602846290 0.237371330 H4 H 0.973985570 0.823015600 0.265694650 H5 H 1.159899980 0.808577570 0.134165010 H6 H 1.235712490 0.729444980 0.211039180 H7 H 1.363887360 0.654843320 0.091581710 H8 H 1.281859620 0.528209770 0.144529070 H9 H 1.082034210 0.663438180 0.026720180 H10 H 1.028663080 0.412505460 0.109761790 H11 H 0.786137190 0.541365620 0.004661540 H12 H 0.753427890 0.395556600 0.050717420 H13 H 0.845125720 0.354467790 -0.076104170 H14 H 0.981649480 0.285709520 -0.012392720 H15 H 1.240347530 0.395864940 0.022641080 H16 H 1.358631900 0.631352740 -0.062696180 H17 H 1.481448570 0.525854990 -0.010040230 H18 H 1.465094230 0.354865850 -0.098026930 H19 H 1.418258850 0.479625260 -0.158863850 H20 H 0.944480480 0.540343320 -0.152775940 H21 H 0.949203140 0.638596090 -0.074811130 H22 H 1.127467350 0.628833120 -0.130861200 #END data_NPL2016_Tm_ETDIAM16 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.1575 _cell_length_b 7.4124 _cell_length_c 5.6489 _cell_angle_alpha 90.0 _cell_angle_beta 112.4095 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.833633570 0.367543950 0.201489430 N2 N 0.167170130 0.632258250 -0.201255640 C1 C 0.544493750 0.433794910 0.113596920 C2 C 0.456597750 0.566476050 -0.112804000 H1 H 0.863921070 0.302142680 0.056005360 H2 H 0.968496150 0.473716070 0.248997060 H3 H 0.514619100 0.498381540 0.276018020 H4 H 0.403488960 0.316974130 0.061552880 H5 H 0.136368510 0.697716690 -0.056064200 H6 H 0.032762930 0.525848120 -0.248626250 H7 H 0.487078600 0.501974110 -0.274997220 H8 H 0.597183980 0.683500010 -0.060643670 #END data_NPL2016_Tm_ETDIAM18 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.2407 _cell_length_b 5.5223 _cell_length_c 7.3798 _cell_angle_alpha 90.0 _cell_angle_beta 112.647 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.838282000 0.675639850 0.636047280 N2 N 0.161996640 0.324249530 0.363669050 C1 C 0.546113300 0.608076650 0.570807860 C2 C 0.454064690 0.392018800 0.428729910 H1 H 0.884580920 0.712741120 0.517254370 H2 H 0.958374120 0.532359140 0.704654970 H3 H 0.420784700 0.766655980 0.501160090 H4 H 0.501429540 0.568526330 0.701210960 H5 H 0.116365070 0.285325000 0.482441340 H6 H 0.041662620 0.467911340 0.296234660 H7 H 0.579547140 0.233476110 0.498259460 H8 H 0.498554440 0.431737730 0.298265710 #END data_NPL2016_Tm_ETEYUX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.8408 _cell_length_b 11.3021 _cell_length_c 9.2471 _cell_angle_alpha 90.0 _cell_angle_beta 89.914 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.501385930 0.284815130 0.128541260 C2 C 0.458140180 0.198266360 0.165804580 C3 C 0.408902340 0.224007640 0.255021650 C4 C 0.401923610 0.338127900 0.310252950 C5 C 0.445089100 0.425035760 0.276037280 C6 C 0.494311540 0.398595840 0.186606400 C7 C 0.588479210 0.321028780 -0.018554580 C8 C 0.638151320 0.280455230 -0.109544490 C9 C 0.648258820 0.157869650 -0.134118750 C10 C 0.696499930 0.122729960 -0.224248970 C11 C 0.733827350 0.206503320 -0.289228060 C12 C 0.724388880 0.327576320 -0.265989320 C13 C 0.676937070 0.363149560 -0.176859040 N1 N 0.549571610 0.248820660 0.037920900 O1 O 0.614050190 0.074481630 -0.070229590 O2 O 0.352694440 0.359500030 0.397459440 H1 H 0.463975370 0.109936080 0.122485920 H2 H 0.375555430 0.157069850 0.283566910 H3 H 0.440255270 0.513603850 0.320126710 H4 H 0.527507430 0.467305880 0.163963580 H5 H 0.585353420 0.416884850 -0.003013470 H6 H 0.703532880 0.028898430 -0.241112900 H7 H 0.770862140 0.177495480 -0.358898320 H8 H 0.753824270 0.392337450 -0.317170510 H9 H 0.668815370 0.456574280 -0.157608970 H10 H 0.580272590 0.117567390 -0.020578410 H11 H 0.357436590 0.436219980 0.441271900 C14 C 0.116296790 0.121588950 0.312614330 C15 C 0.134903900 0.046159820 0.424659760 C16 C 0.191573870 0.058268410 0.490117650 C17 C 0.231690590 0.146433330 0.443328760 C18 C 0.214105450 0.221962280 0.331154720 C19 C 0.157133360 0.209694480 0.266655510 C20 C 0.033358060 0.166364550 0.156123340 C21 C -0.026419460 0.140958760 0.096530740 C22 C -0.061136510 0.042040390 0.144413570 C23 C -0.118278830 0.019598690 0.081777020 C24 C -0.140733170 0.093023100 -0.025823590 C25 C -0.107055240 0.190853860 -0.074019070 C26 C -0.050529780 0.213644320 -0.012855560 N2 N 0.057839350 0.101088060 0.254555160 O3 O -0.041336590 -0.029040790 0.250142340 O4 O 0.287192940 0.154645940 0.510159790 H12 H 0.103487270 -0.022102760 0.460169970 H13 H 0.205636560 0.000329240 0.577172260 H14 H 0.245351870 0.290134580 0.293602680 H15 H 0.145127080 0.269124580 0.179382150 H16 H 0.056406640 0.244520380 0.112122110 H17 H -0.144014860 -0.056087220 0.120065590 H18 H -0.185074900 0.074166540 -0.073045540 H19 H -0.125018440 0.247680160 -0.158117760 H20 H -0.023648340 0.288833610 -0.049002650 H21 H 0.000614380 -0.001996820 0.275742020 H22 H 0.306864290 0.226682020 0.479614590 #END data_NPL2016_Tm_ETEYUX01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2567 _cell_length_b 13.9313 _cell_length_c 13.9154 _cell_angle_alpha 90.0 _cell_angle_beta 115.2114 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.080984600 0.317732410 0.379200920 O2 O 0.366733980 0.011396580 0.090684960 N1 N 0.160828280 0.161273260 0.333261260 C1 C 0.067730730 0.265783290 0.453951250 C2 C 0.026116030 0.310901330 0.519504870 C3 C 0.010789320 0.259272140 0.597373670 C4 C 0.037003880 0.161421610 0.612699620 C5 C 0.079015310 0.116405280 0.548930160 C6 C 0.095748100 0.166736770 0.469314690 C7 C 0.141994240 0.117650120 0.405638090 C8 C 0.215154680 0.118256060 0.276984610 C9 C 0.269801690 0.029320580 0.301620850 C10 C 0.320609840 -0.007359950 0.240492850 C11 C 0.317270400 0.043681610 0.152735290 C12 C 0.263728420 0.132563830 0.127639310 C13 C 0.213792780 0.168994260 0.189385860 H1 H 0.115507780 0.273756230 0.345254600 H2 H 0.393125900 -0.053085590 0.111434570 H3 H 0.006147130 0.386576720 0.507044630 H4 H -0.021769510 0.295492540 0.647144930 H5 H 0.024746810 0.121710490 0.673761730 H6 H 0.100350720 0.040727000 0.559856460 H7 H 0.161512100 0.041546810 0.423753420 H8 H 0.275274380 -0.011207130 0.370058820 H9 H 0.363849030 -0.075759260 0.261436890 H10 H 0.262271190 0.171724810 0.059865840 H11 H 0.171757680 0.237781110 0.170348720 #END data_NPL2016_Tm_ETOCEV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 26.5237 _cell_length_b 5.9439 _cell_length_c 7.4324 _cell_angle_alpha 89.9923 _cell_angle_beta 106.7345 _cell_angle_gamma 89.9705 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.203844080 0.777523280 0.243694620 N2 N 0.025387470 0.463470850 0.247162450 N3 N -0.203599790 0.777303590 0.257413410 N4 N -0.025366430 0.463492740 0.250307620 C1 C 0.188637970 0.583330460 0.302696140 C2 C 0.137500380 0.539172650 0.306218120 C3 C 0.099263950 0.706150140 0.243966660 C4 C 0.114763480 0.909571110 0.182068010 C5 C 0.167078400 0.935980870 0.184726830 C6 C 0.045167370 0.664652260 0.247845540 C7 C -0.188413000 0.583189360 0.198153940 C8 C -0.137340880 0.539145830 0.193699790 C9 C -0.099126460 0.706119070 0.255553460 C10 C -0.114608130 0.909499370 0.317665510 C11 C -0.166872100 0.935841190 0.315769000 C12 C -0.045073820 0.664689810 0.251012070 S1 S 0.000071800 0.879713350 0.249962370 H1 H 0.219065490 0.456616640 0.350368270 H2 H 0.126955580 0.379671770 0.355389090 H3 H 0.086800270 1.044335770 0.130724550 H4 H 0.180006680 1.092330720 0.136754590 H5 H -0.218812960 0.456411640 0.150999400 H6 H -0.126810580 0.379697320 0.144354780 H7 H -0.086669870 1.044318800 0.368566730 H8 H -0.179782410 1.092178290 0.363892670 #END data_NPL2016_Tm_ETOCEV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5259 _cell_length_b 7.4249 _cell_length_c 11.5754 _cell_angle_alpha 90.0 _cell_angle_beta 105.4017 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.689599990 0.138627040 0.877485860 N1 N 1.101350890 0.165807960 0.928586420 N2 N 0.731066690 0.135675090 0.673729730 N3 N 0.627618280 0.127762650 0.648155960 N4 N 0.271753820 0.108765280 0.718615770 C1 C 0.952034740 0.082150430 0.772464180 C2 C 1.057403730 0.092778380 0.821630980 C3 C 1.039004270 0.232282470 0.990203190 C4 C 0.932567050 0.229047020 0.949427480 C5 C 0.887402680 0.152671020 0.837543600 C6 C 0.776033580 0.141557570 0.788386870 C7 C 0.592316110 0.128805130 0.742771040 C8 C 0.482837530 0.121745360 0.736533040 C9 C 0.445887840 0.141621020 0.837652510 C10 C 0.340628510 0.133860820 0.823788960 C11 C 0.307781610 0.090375490 0.622213300 C12 C 0.411198060 0.095652410 0.625849270 H1 H 0.919776740 0.021610590 0.685629540 H2 H 1.109293970 0.039165900 0.772944730 H3 H 1.075893580 0.291580030 1.076656370 H4 H 0.886328030 0.287075000 1.003339010 H5 H 0.497372100 0.163420590 0.925754150 H6 H 0.310285200 0.148887790 0.901192910 H7 H 0.250719310 0.070212030 0.537438810 H8 H 0.436888260 0.080204280 0.545560660 #END data_NPL2016_Tm_FACCOB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 8.2461 _cell_length_b 11.8909 _cell_length_c 15.3187 _cell_angle_alpha 112.9082 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.854130780 0.490847950 0.378923630 C2 C 0.989645340 0.415099400 0.353739140 C3 C 1.144340320 0.464655410 0.358658680 C4 C 1.163876590 0.590648220 0.388295900 C5 C 1.027943810 0.666028160 0.412980120 C6 C 0.873555500 0.617144810 0.408649940 C7 C 0.687109490 0.436662480 0.375956280 O1 O 0.561284710 0.503754830 0.354685470 O2 O 1.272050010 0.385137800 0.332840200 H1 H 0.977687510 0.316834870 0.329591510 H2 H 1.284168880 0.629278190 0.391671640 H3 H 1.043351800 0.763883440 0.435984690 H4 H 0.767687280 0.675511010 0.427889070 H5 H 0.687425640 0.340833200 0.325865040 H6 H 0.656326740 0.437518450 0.445666360 H7 H 0.590933980 0.513492770 0.297216450 H8 H 1.370465710 0.431640150 0.340734010 C8 C 0.500410930 0.122714400 0.132573990 C9 C 0.635345020 0.078910170 0.164021640 C10 C 0.789888910 0.123129300 0.157872740 C11 C 0.809646610 0.212202340 0.120607890 C12 C 0.674146100 0.256389360 0.089744510 C13 C 0.520094760 0.212405100 0.095462140 C14 C 0.333287900 0.073305740 0.137833970 O3 O 0.210606670 0.164803280 0.165071970 O4 O 0.916996910 0.076288140 0.190180020 H9 H 0.623117720 0.010365140 0.193928430 H10 H 0.929713070 0.247133600 0.116220330 H11 H 0.689815180 0.325743210 0.060930570 H12 H 0.414491030 0.247050920 0.072032520 H13 H 0.296501900 0.007730660 0.067952130 H14 H 0.336150930 0.024377390 0.185603000 H15 H 0.248309870 0.230711270 0.221320720 H16 H 1.015964530 0.110375710 0.177728130 #END data_NPL2016_Tm_FACCOB02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2525 _cell_length_b 17.895 _cell_length_c 14.6856 _cell_angle_alpha 90.0 _cell_angle_beta 100.8056 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301464810 0.696375730 0.369968140 C2 C 0.424612860 0.658348040 0.335906270 C3 C 0.581175730 0.689828140 0.342794110 C4 C 0.614682620 0.759901410 0.383546550 C5 C 0.490790050 0.797987870 0.417094220 C6 C 0.334836520 0.766814070 0.410581850 C7 C 0.132631750 0.661666430 0.363852820 O1 O 0.001514000 0.714167530 0.341912410 O2 O 0.696124380 0.649545760 0.307722530 H1 H 0.401413650 0.604045250 0.303355080 H2 H 0.736172150 0.784634250 0.388504660 H3 H 0.517087220 0.852491280 0.448618000 H4 H 0.238032560 0.796453720 0.436081960 H5 H 0.118056550 0.615386160 0.313870360 H6 H 0.120328930 0.638274570 0.431023060 H7 H 0.018239600 0.741241540 0.287754330 H8 H 0.800277930 0.675234620 0.322169550 C8 C 0.889937630 0.535295690 0.123103780 C9 C 1.032976920 0.492368920 0.143127240 C10 C 1.185501990 0.523654980 0.137515350 C11 C 1.195685550 0.598461100 0.112214650 C12 C 1.052474120 0.641182730 0.092435290 C13 C 0.899865950 0.610132140 0.097460380 C14 C 0.724463510 0.499908570 0.126451900 O3 O 0.602296170 0.551710670 0.142434720 O4 O 1.321006990 0.478493710 0.158242650 H9 H 1.028758700 0.434349230 0.163828210 H10 H 1.314546660 0.622986170 0.108319280 H11 H 1.060487210 0.699231400 0.072651730 H12 H 0.788217600 0.643105260 0.081484880 H13 H 0.674422950 0.474301040 0.059443240 H14 H 0.741148460 0.454953730 0.178316890 H15 H 0.647354290 0.578896380 0.198042480 H16 H 1.416373130 0.506950510 0.150277680 C15 C 0.616289330 0.374909620 0.364906130 C16 C 0.740543410 0.334920610 0.334430560 C17 C 0.896795800 0.366351350 0.339375850 C18 C 0.928644510 0.438384170 0.374349240 C19 C 0.803492130 0.478508160 0.404121500 C20 C 0.648001830 0.447382610 0.399612880 C21 C 0.447459310 0.340672700 0.360442260 O5 O 0.316339560 0.391209220 0.327186580 O6 O 1.013017880 0.323970920 0.308245270 H17 H 0.718559330 0.279040020 0.306333940 H18 H 1.049882270 0.463047590 0.377866810 H19 H 0.828549870 0.534555720 0.431102930 H20 H 0.550155500 0.478645890 0.421967120 H21 H 0.437333620 0.289587510 0.318325290 H22 H 0.430142870 0.324711310 0.429856170 H23 H 0.337744680 0.412456360 0.270361240 H24 H 1.115112360 0.351456000 0.318256810 #END data_NPL2016_Tm_FEFPEM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5935 _cell_length_b 12.3793 _cell_length_c 8.4082 _cell_angle_alpha 90.0 _cell_angle_beta 96.1839 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.357939070 0.314078670 0.328937180 O2 O 0.230918970 0.779550880 0.557921000 O3 O 0.386426480 0.814015470 0.417457930 N1 N 0.312478990 0.752093910 0.473273620 C1 C 0.339975430 0.420018420 0.365502760 C2 C 0.251461050 0.454600640 0.466581860 C3 C 0.242676800 0.563623960 0.501635130 C4 C 0.322362780 0.636641750 0.436089050 C5 C 0.411544360 0.602918590 0.336505430 C6 C 0.420061660 0.494148430 0.301007160 C7 C 0.261220730 0.239236530 0.336452920 C8 C 0.293103100 0.141891200 0.412707440 C9 C 0.201094360 0.061735340 0.414889410 C10 C 0.078464360 0.079100220 0.341789340 C11 C 0.048186430 0.176924160 0.264921700 C12 C 0.139483400 0.257426070 0.261041560 H1 H 0.190814120 0.396714560 0.517473760 H2 H 0.175527960 0.593015190 0.579523810 H3 H 0.471944720 0.662144450 0.288262120 H4 H 0.487816940 0.464619730 0.223791990 H5 H 0.389063460 0.130324470 0.468610190 H6 H 0.225498160 -0.014292260 0.474242390 H7 H 0.007029650 0.016683630 0.344011830 H8 H -0.046715740 0.190596550 0.206533550 H9 H 0.117047800 0.333183130 0.200123480 #END data_NPL2016_Tm_FEFPEM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.074 _cell_length_b 9.1092 _cell_length_c 16.8399 _cell_angle_alpha 86.4804 _cell_angle_beta 88.2865 _cell_angle_gamma 87.759 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.079318310 0.352058670 0.210763520 O2 O -0.406283830 0.728974260 -0.034964340 O3 O -0.156413460 0.860357530 -0.038500160 C1 C 0.005608390 0.456069540 0.157400150 C2 C -0.160140180 0.651206830 0.046147270 C3 C 0.011614930 0.684101490 0.077526540 C4 C 0.224706170 0.387891770 0.259024330 C5 C -0.166504330 0.423550390 0.124890440 C6 C 0.095193490 0.586387310 0.133675940 C7 C -0.249902090 0.521310910 0.069073350 C8 C 0.191540790 0.488825820 0.317084120 C9 C 0.399575040 0.315247190 0.250104340 C10 C 0.337555640 0.517625100 0.366790530 C11 C 0.514048710 0.445725870 0.358603160 C12 C 0.544459540 0.344395160 0.300476350 N1 N -0.247642370 0.754793610 -0.013469740 H1 H 0.077836860 0.785169420 0.057415800 H2 H -0.231533670 0.321439730 0.144300230 H3 H 0.228698470 0.610515040 0.158634290 H4 H -0.383183300 0.499596200 0.043209430 H5 H 0.053315310 0.543088570 0.323002120 H6 H 0.419589160 0.236992960 0.204455310 H7 H 0.312961100 0.595872770 0.412258570 H8 H 0.627056930 0.468281980 0.397595040 H9 H 0.681199330 0.287913840 0.294038880 O4 O 0.038733480 0.863766990 0.285308430 O5 O 0.374535320 1.250704660 0.535652320 O6 O 0.085555680 1.339935700 0.536584500 C13 C 0.072416950 0.962551500 0.340521710 C14 C 0.163058140 1.153426540 0.453219000 C15 C -0.022929280 1.150864290 0.429104600 C16 C -0.125377400 0.882882770 0.241670060 C17 C 0.259457160 0.967028430 0.364725760 C18 C -0.069040180 1.054950750 0.372404700 C19 C 0.305059020 1.062235680 0.421561120 C20 C -0.136147330 0.991802220 0.180229650 C21 C -0.271874720 0.787715430 0.258466240 C22 C -0.298207860 1.005821470 0.135108640 C23 C -0.446891630 0.911521490 0.151309850 C24 C -0.433256570 0.802430810 0.212755210 N2 N 0.211285680 1.255621010 0.513022610 H10 H -0.128786480 1.223669080 0.454982650 H11 H 0.365686420 0.894866520 0.338382530 H12 H -0.213040050 1.051544380 0.353022930 H13 H 0.448128950 1.068048540 0.441569730 H14 H -0.018799560 1.063561610 0.168373650 H15 H -0.257624090 0.703691220 0.306466890 H16 H -0.307932960 1.090216080 0.087035190 H17 H -0.572551720 0.922732640 0.115898860 H18 H -0.548218370 0.728575360 0.225330760 #END data_NPL2016_Tm_FEFSAK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1054 _cell_length_b 16.3878 _cell_length_c 9.1412 _cell_angle_alpha 90.0 _cell_angle_beta 124.0276 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390455230 0.173664090 0.365912060 C2 C 0.566351070 0.193917380 0.379080670 C3 C 0.665300980 0.137400970 0.341238010 C4 C 0.592110620 0.058331520 0.293593670 C5 C 0.420800920 0.035515230 0.283435980 C6 C 0.322086570 0.093244720 0.318608440 C7 C 0.185804970 0.296255620 0.291276750 C8 C 0.078885640 0.349104740 0.349241800 Cl1 Cl 0.667447540 0.291457080 0.448143380 Cl2 Cl 0.104256670 0.064345590 0.303294220 N1 N 0.289207910 0.230980120 0.402934430 O1 O 0.188418690 0.311161040 0.163037860 H1 H 0.799499320 0.155518780 0.351156910 H2 H 0.669516360 0.014085750 0.264879290 H3 H 0.362554610 -0.025855550 0.247185540 H4 H 0.249767440 0.212968060 0.484789590 H5 H 0.059632570 0.319882720 0.446067820 H6 H 0.165469480 0.404917490 0.407496960 H7 H -0.065804920 0.366177070 0.233111510 #END data_NPL2016_Tm_FEFSAK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 18.2963 _cell_length_b 11.4471 _cell_length_c 4.8855 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879352470 0.791875280 0.438478930 C2 C 0.835265140 0.859620190 0.265457110 C3 C 0.856320300 0.970927000 0.183572890 C4 C 0.921377090 1.018124840 0.280011980 C5 C 0.965486680 0.954713010 0.457775320 C6 C 0.944282880 0.842840040 0.532949460 C7 C 0.856604430 0.585507940 0.335462980 C8 C 0.838836830 0.468939260 0.466507490 Cl1 Cl 0.750800490 0.806209260 0.156598780 Cl2 Cl 1.000986570 0.762490200 0.754021120 N1 N 0.859008630 0.678456830 0.518677790 O1 O 0.865551860 0.597960000 0.092054620 H1 H 0.821173790 1.020073320 0.047914680 H2 H 0.937637520 1.105073550 0.217476360 H3 H 1.016100680 0.990423070 0.535572650 H4 H 0.865591970 0.658429550 0.718185350 H5 H 0.850745460 0.465917490 0.685384100 H6 H 0.869471040 0.400950680 0.360881880 H7 H 0.780598350 0.451455140 0.437744650 #END data_NPL2016_Tm_FEGWAP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.3122 _cell_length_b 8.5521 _cell_length_c 13.7421 _cell_angle_alpha 90.0 _cell_angle_beta 100.9732 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.303676200 0.031380050 0.477591920 O2 O 0.237503740 0.579131980 0.127977490 O3 O -0.028492500 0.742296540 0.151551130 O4 O 0.578943760 0.291618460 0.391200200 C1 C 0.393150820 0.102638900 0.230100420 C2 C 0.460863750 -0.063621680 0.256333100 C3 C 0.438253940 -0.104523020 0.347768560 C4 C 0.340291440 0.024969110 0.394435430 C5 C 0.272257880 0.151832340 0.313611250 C6 C 0.351383510 0.311708230 0.355014410 C7 C 0.317047200 0.450424490 0.282031200 C8 C 0.326422600 0.431176900 0.170120190 C9 C 0.192375130 0.302565590 0.109884550 C10 C 0.280011970 0.133765040 0.122734110 C11 C 0.113003360 0.544940400 0.274599640 C12 C 0.090750190 0.636058570 0.180271660 C13 C -0.024517140 0.561092490 0.336009320 C14 C 0.433323250 0.100602620 0.050887060 C15 C 0.024096380 0.141415400 0.288743330 H1 H 0.629343190 0.377818830 0.434326220 H2 H 0.544036790 0.169815070 0.241911410 H3 H 0.530351890 -0.137748760 0.206666140 H4 H 0.488756690 -0.212681370 0.386017310 H5 H 0.272600470 0.337938840 0.417546910 H6 H 0.448576350 0.532242290 0.310062810 H7 H 0.492838630 0.428196330 0.159074860 H8 H 0.177628350 0.337041020 0.032291290 H9 H 0.028986870 0.308420400 0.124870790 H10 H 0.141461710 0.055045900 0.103850590 H11 H -0.012157830 0.493845160 0.403637130 H12 H -0.158661040 0.641629470 0.317090160 H13 H 0.353949730 0.124053200 -0.025513490 H14 H 0.487735990 -0.020840510 0.054779550 H15 H 0.576866680 0.174957000 0.067400690 H16 H -0.050956390 0.241686430 0.247383830 H17 H -0.035921980 0.136381670 0.358148050 H18 H -0.027902590 0.035153120 0.246958950 #END data_NPL2016_Tm_FEGWAP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.873 _cell_length_b 8.5234 _cell_length_c 10.3186 _cell_angle_alpha 90.0 _cell_angle_beta 92.5188 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235667630 0.378709820 0.133036480 C2 C 0.319090890 0.367764750 0.004075210 C3 C 0.480295320 0.417719800 0.009324510 C4 C 0.531379970 0.462543920 0.143688570 C5 C 0.387821600 0.405892720 0.230683190 C6 C 0.348217610 0.533842360 0.329284460 C7 C 0.200735510 0.500677930 0.417500500 C8 C 0.033254230 0.421558850 0.365540630 C9 C 0.047122630 0.259207050 0.302954920 C10 C 0.108039150 0.248894550 0.162795850 C11 C 0.231235180 0.412068750 0.542410420 C12 C 0.057873140 0.371337000 0.586193060 C13 C 0.460948930 0.255760020 0.294966630 C14 C -0.043859130 0.252960660 0.064351910 C15 C 0.372788900 0.375746900 0.610360440 O1 O 0.660785780 0.526456950 0.182531650 O2 O 0.316679790 0.676747120 0.258154370 O3 O -0.056525360 0.397603280 0.484553900 O4 O 0.016226580 0.328226040 0.690501950 H1 H 0.163846860 0.489249800 0.128538180 H2 H 0.250364690 0.329849500 -0.083653660 H3 H 0.563893460 0.428949420 -0.070569950 H4 H 0.463103180 0.554614990 0.390315260 H5 H 0.202043120 0.710911960 0.269125640 H6 H 0.160646460 0.617769020 0.449443760 H7 H -0.046017130 0.500545570 0.305804050 H8 H -0.079701430 0.207506190 0.305480380 H9 H 0.127901770 0.187592140 0.368064960 H10 H 0.170844800 0.135056440 0.153562470 H11 H 0.375390710 0.201100720 0.361357640 H12 H 0.579171280 0.284718460 0.348950420 H13 H 0.491072010 0.169583500 0.221058670 H14 H -0.005070170 0.235555360 -0.034912950 H15 H -0.134791300 0.160454260 0.085051880 H16 H -0.110723690 0.365414530 0.067928200 H17 H 0.364679900 0.311279520 0.700415870 H18 H 0.497721920 0.406472230 0.578537830 #END data_NPL2016_Tm_FEVCAK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.7879 _cell_length_b 8.2628 _cell_length_c 19.6402 _cell_angle_alpha 90.0 _cell_angle_beta 91.6225 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304306730 1.219289300 0.097829470 C2 C 0.394165870 1.216157470 0.122257270 C3 C 0.422441520 1.099500850 0.169207120 C4 C 0.361289970 0.984183530 0.192606550 C5 C 0.272404790 0.987975840 0.168609850 C6 C 0.160347390 0.635386460 0.104500030 C7 C 0.128626790 0.588056650 0.039670140 C8 C 0.100673250 0.703591040 -0.007880290 C9 C 0.103983280 0.868386280 0.008591490 C10 C 0.134974300 0.914843580 0.072818720 C11 C 0.144117830 1.087706490 0.099956100 C12 C 0.243881430 1.105618670 0.121268330 C13 C 0.196076630 0.873630960 0.188144940 C14 C 0.163133990 0.798330380 0.120763990 C15 C 0.118567550 0.981376800 0.211541160 C16 C 0.091737000 1.091893230 0.166100130 H1 H 0.282326820 1.309789360 0.060933370 H2 H 0.441841830 1.305097720 0.104358140 H3 H 0.492111630 1.097685920 0.187874720 H4 H 0.383327610 0.893039290 0.229198160 H5 H 0.182482490 0.545367630 0.141553530 H6 H 0.125943690 0.460692320 0.026565120 H7 H 0.076246190 0.666125080 -0.057991610 H8 H 0.082486800 0.958610310 -0.028578660 H9 H 0.121859170 1.178292520 0.062876750 H10 H 0.217619320 0.783567020 0.225673980 H11 H 0.090613100 0.966234300 0.261457000 H12 H 0.038420320 1.179309460 0.173412860 #END data_NPL2016_Tm_FEVCAK10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.7939 _cell_length_b 8.2093 _cell_length_c 12.1928 _cell_angle_alpha 90.0 _cell_angle_beta 126.2424 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079527630 0.797238240 0.384503460 C2 C -0.004493510 0.914688350 0.337402290 C3 C -0.022487320 1.031554640 0.243892030 C4 C 0.043107840 1.032747730 0.195732420 C5 C 0.126485680 0.917023980 0.243001260 C6 C 0.154697780 0.675353700 0.020134810 C7 C 0.143281900 0.509244990 -0.011564710 C8 C 0.163548210 0.393342640 0.083703720 C9 C 0.195064410 0.441604950 0.212039430 C10 C 0.205479980 0.605947670 0.242755000 C11 C 0.240020570 0.682274230 0.376757350 C12 C 0.144641970 0.799177350 0.337262740 C13 C 0.205039910 0.896682390 0.201303780 C14 C 0.186288690 0.722717720 0.147269380 C15 C 0.341899510 0.789834260 0.424695100 C16 C 0.323918810 0.900617140 0.334150900 H1 H 0.093467950 0.705843320 0.457288640 H2 H -0.055635480 0.914344210 0.374183050 H3 H -0.087655450 1.122147000 0.207862650 H4 H 0.028720020 1.123369520 0.122216540 H5 H 0.139416410 0.765854310 -0.053897080 H6 H 0.118865610 0.471013160 -0.110740780 H7 H 0.155070990 0.264920170 0.058719500 H8 H 0.210726600 0.351225790 0.286337910 H9 H 0.255423360 0.592027840 0.451478550 H10 H 0.190822100 0.987476690 0.127502810 H11 H 0.419779430 0.774217880 0.524776040 H12 H 0.385251410 0.987513130 0.349039540 #END data_NPL2016_Tm_FEVMUO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.2194 _cell_length_b 7.9665 _cell_length_c 12.7405 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.034913670 0.583529800 0.096404960 C2 C -0.085256780 0.554357090 0.077181420 C3 C -0.151498230 0.485077640 0.155521540 C4 C -0.262310480 0.457157890 0.138572700 C5 C -0.309985350 0.496218800 0.041628220 C6 C -0.243543320 0.562736720 -0.037517210 C7 C -0.133260150 0.592716890 -0.019549510 C8 C -0.427575620 0.463280860 0.016145790 C9 C -0.511724380 0.460162450 0.101446050 C10 C -0.501800700 0.550291770 0.195345960 C11 C -0.585001260 0.546327880 0.269615400 C12 C -0.679712210 0.451283770 0.253270420 C13 C -0.689299960 0.361944940 0.159208780 C14 C -0.607219580 0.367413520 0.084029440 C15 C -0.769522120 0.448276770 0.334285570 O1 O -0.454992050 0.438713060 -0.074713560 H1 H 0.072192550 0.654029380 0.032266120 H2 H 0.048328310 0.653188280 0.169223360 H3 H 0.078705140 0.464209480 0.103590900 H4 H -0.115636270 0.452193820 0.230671500 H5 H -0.311190190 0.400799290 0.200003660 H6 H -0.280363760 0.589910110 -0.112918090 H7 H -0.083255850 0.646092440 -0.081473570 H8 H -0.430235220 0.627112500 0.209294220 H9 H -0.576486070 0.618436010 0.341403360 H10 H -0.736902010 0.422541660 0.412553630 H11 H -0.830625600 0.352693940 0.316149630 H12 H -0.811401770 0.569610520 0.337977640 H13 H -0.762220850 0.287777340 0.144851480 H14 H -0.615304680 0.300296430 0.010548320 #END data_NPL2016_Tm_FEVMUO02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 26.1226 _cell_length_b 6.1177 _cell_length_c 15.7436 _cell_angle_alpha 90.0 _cell_angle_beta 97.8982 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388285810 0.715890970 0.606886570 C2 C 0.340266370 0.597409470 0.621907030 C3 C 0.340311630 0.389570950 0.659164590 C4 C 0.294155930 0.290735740 0.672368740 C5 C 0.246731840 0.394748480 0.648431840 C6 C 0.246897330 0.602463090 0.611144660 C7 C 0.292821300 0.702641430 0.598390280 C8 C 0.438837520 0.597062880 0.614845210 C9 C 0.444142150 0.389515970 0.580055620 C10 C 0.492651350 0.292645730 0.584402060 C11 C 0.536855570 0.398490250 0.624326140 C12 C 0.531290750 0.607340810 0.658410550 C13 C 0.483235790 0.706506260 0.652762740 C14 C 0.196962040 0.288297720 0.664522200 C15 C 0.589325000 0.292630460 0.630697440 O1 O 0.386991360 0.911443960 0.591452680 H1 H 0.376462060 0.306644280 0.679683940 H2 H 0.294932090 0.130319300 0.701898880 H3 H 0.210488340 0.685851890 0.592011930 H4 H 0.293125110 0.863777440 0.570036240 H5 H 0.410518360 0.305079900 0.547865230 H6 H 0.496201990 0.132650220 0.556097640 H7 H 0.565238760 0.693240280 0.689018940 H8 H 0.479208160 0.870105750 0.677247410 H9 H 0.190248120 0.314273130 0.730933420 H10 H 0.197867640 0.111913040 0.653999810 H11 H 0.163904780 0.355789240 0.622816220 H12 H 0.617075590 0.399927650 0.605294050 H13 H 0.587707600 0.139074920 0.595162470 H14 H 0.604659630 0.257454490 0.697527830 C16 C 0.123429790 0.822904070 0.888369790 C17 C 0.101469010 0.927353490 0.805527720 C18 C 0.074514220 1.124636900 0.807785480 C19 C 0.053550450 1.226495330 0.732346650 C20 C 0.058146250 1.133365840 0.652408960 C21 C 0.084623100 0.935514540 0.650623130 C22 C 0.106637740 0.834509230 0.726087890 C23 C 0.172081940 0.692588930 0.891211090 C24 C 0.176651470 0.496760110 0.937426250 C25 C 0.221102850 0.371087300 0.940809740 C26 C 0.262546730 0.438779730 0.899501840 C27 C 0.257781540 0.635112200 0.853718610 C28 C 0.212899510 0.759445730 0.848513310 C29 C 0.035384180 1.246018700 0.570772620 C30 C 0.311372770 0.305117730 0.905695540 O2 O 0.101987750 0.841649060 0.952028550 H15 H 0.070293870 1.194578620 0.869636380 H16 H 0.033169030 1.380364740 0.735006480 H17 H 0.088223490 0.859973320 0.589397780 H18 H 0.127299460 0.681777330 0.723301120 H19 H 0.144946450 0.445902700 0.970537010 H20 H 0.223895570 0.218167160 0.976038310 H21 H 0.289486110 0.690484950 0.821326690 H22 H 0.209680790 0.909869120 0.811860030 H23 H 0.038583130 1.144697180 0.514704890 H24 H 0.055203870 1.400720860 0.562694510 H25 H -0.005478160 1.283865550 0.571380290 H26 H 0.303053520 0.130232630 0.906754770 H27 H 0.337132320 0.343631890 0.964706160 H28 H 0.332538900 0.337689330 0.851885080 #END data_NPL2016_Tm_FEVNAV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5123 _cell_length_b 14.5158 _cell_length_c 14.5253 _cell_angle_alpha 90.0 _cell_angle_beta 95.6247 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.315058950 0.110979240 0.671416600 C1 C 0.299791290 0.109827240 0.754524090 C2 C 0.153304630 0.036576560 0.796301090 C3 C 0.243282810 -0.010215910 0.876614140 C4 C 0.112850070 -0.083385760 0.909338990 C5 C -0.109138540 -0.109571980 0.862613860 C6 C -0.198789590 -0.063541260 0.782087030 C7 C -0.066295010 0.008236120 0.748301070 C8 C 0.421342380 0.181788000 0.816315320 C9 C 0.332168030 0.208038050 0.899212340 C10 C 0.441569010 0.279773910 0.951593280 C11 C 0.642844410 0.326370660 0.923190830 C12 C 0.730537500 0.299940240 0.839697680 C13 C 0.620325520 0.229539660 0.786568120 C14 C 0.763688150 0.403414280 0.980087490 H1 H 0.415857470 0.010339100 0.912927100 H2 H 0.184567350 -0.119960310 0.971143490 H3 H -0.211561960 -0.166062560 0.888551120 H4 H -0.370761330 -0.084283450 0.745374040 H5 H -0.129859230 0.043029880 0.684507670 H6 H 0.175501980 0.173103770 0.922318670 H7 H 0.369123440 0.299988390 1.015369610 H8 H 0.886125410 0.335690020 0.816310360 H9 H 0.684477390 0.210196480 0.721151560 H10 H 0.766325110 0.466884380 0.939602230 H11 H 0.669168640 0.417630870 1.041118900 H12 H 0.953078140 0.386246710 1.003401310 #END data_NPL2016_Tm_FEVNAV02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,1/3+z 3 -x+y,-x,2/3+z _cell_length_a 9.187 _cell_length_b 9.187 _cell_length_c 11.847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.327368530 0.352393060 0.043512190 C1 C 0.207545830 0.212287980 0.027589570 C2 C 0.221292530 0.059851050 0.052902320 C3 C 0.129922340 -0.091293870 -0.006240480 C4 C 0.153915330 -0.226454850 0.016676220 C5 C 0.267784980 -0.212349410 0.099522070 C6 C 0.359808500 -0.061775960 0.158488050 C7 C 0.337865440 0.073931940 0.134511850 C8 C 0.046658640 0.191537930 -0.018271760 C9 C -0.110742580 0.057803640 0.012334580 C10 C -0.257004300 0.050040880 -0.027239650 C11 C -0.250393050 0.173838650 -0.098997920 C12 C -0.092301580 0.307735160 -0.128990230 C13 C 0.053877150 0.317831990 -0.088188560 C14 C -0.408905530 0.166443960 -0.140646610 H1 H 0.042575660 -0.102072460 -0.071468220 H2 H 0.084013720 -0.342535310 -0.030293550 H3 H 0.285521450 -0.318067500 0.117790730 H4 H 0.449016130 -0.050439620 0.222625860 H5 H 0.410152520 0.192902770 0.177745410 H6 H -0.119192090 -0.039092560 0.068508550 H7 H -0.378187910 -0.053721700 -0.001954130 H8 H -0.084515590 0.405310830 -0.184503160 H9 H 0.175989690 0.423094710 -0.109479040 H10 H -0.515962390 0.038782190 -0.136689620 H11 H -0.439365070 0.246605700 -0.089114940 H12 H -0.395272790 0.210526820 -0.227736720 #END data_NPL2016_Tm_FICGEE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.9625 _cell_length_b 17.0286 _cell_length_c 8.2337 _cell_angle_alpha 90.0 _cell_angle_beta 111.0329 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.858699310 0.190889390 0.112920240 N1 N 0.628190680 0.273185740 -0.034604050 C1 C 0.654263970 0.331014650 0.097395770 C2 C 0.636362150 0.311067840 0.255761900 C3 C 0.661357540 0.370239810 0.379720530 C4 C 0.699625410 0.446907120 0.346796520 C5 C 0.714131260 0.465770940 0.188061760 C6 C 0.692696160 0.408198350 0.061793170 C7 C 0.591084470 0.228802150 0.292387840 C8 C 0.711467870 0.428180530 -0.109210620 C9 C 0.731444740 0.206749490 -0.017888910 C10 C 0.667225000 0.152035960 -0.173914090 H1 H 0.537823380 0.284753310 -0.154104170 H2 H 0.648962960 0.355608630 0.503098500 H3 H 0.717706350 0.491988040 0.444559920 H4 H 0.744057980 0.525532230 0.161882270 H5 H 0.472881280 0.206857870 0.186419040 H6 H 0.561988440 0.227035520 0.412113180 H7 H 0.702615840 0.189006870 0.305188340 H8 H 0.744140380 0.490160740 -0.113509720 H9 H 0.817030220 0.393083260 -0.129946910 H10 H 0.586862840 0.417177780 -0.219928500 H11 H 0.580719520 0.107156250 -0.149870810 H12 H 0.591320580 0.181845120 -0.295716790 H13 H 0.783647420 0.122763100 -0.186282970 #END data_NPL2016_Tm_FICGEE03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.5546 _cell_length_b 13.3761 _cell_length_c 16.4532 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236138200 0.900526070 0.140273800 C2 C 0.140233590 0.870078440 0.209635110 C3 C 0.138704140 0.813463650 0.352711280 C4 C 0.148875760 0.878602310 0.419305230 C5 C 0.081406010 0.852586790 0.491445130 C6 C 0.004038890 0.764787440 0.496737380 C7 C -0.006411690 0.701892460 0.429792250 C8 C 0.060577040 0.724884740 0.356722520 C9 C 0.048146880 0.656782700 0.284367840 C10 C 0.230231880 0.974796710 0.412826350 N1 N 0.208668350 0.839352970 0.278954100 O1 O 0.013669180 0.869020060 0.202827430 H1 H 0.188397530 0.963031650 0.108127650 H2 H 0.244412410 0.838027910 0.097734870 H3 H 0.341432170 0.921135080 0.159949860 H4 H 0.088491330 0.902268650 0.543360940 H5 H -0.048522520 0.745586610 0.552993880 H6 H -0.067153770 0.633601490 0.433878060 H7 H 0.008436680 0.583573000 0.302324070 H8 H 0.149446630 0.646734590 0.254619720 H9 H -0.022735470 0.689277360 0.239415640 H10 H 0.201452390 1.016304560 0.358113620 H11 H 0.343329630 0.961356930 0.409857470 H12 H 0.210951080 1.022352300 0.465491920 H13 H 0.311929230 0.854250610 0.282682430 #END data_NPL2016_Tm_FILGEM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9316 _cell_length_b 10.7592 _cell_length_c 15.6176 _cell_angle_alpha 90.0 _cell_angle_beta 100.0986 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978822400 0.128342860 0.853716110 C2 C 1.168837710 0.156400580 0.892574690 C3 C 1.232745070 -0.060868200 0.945754160 C4 C 1.032606120 -0.088044820 0.903217820 C5 C 0.915833630 0.003410170 0.860468400 C6 C 1.268152100 0.280058640 0.890805620 C7 C 0.961992590 -0.211405850 0.908732890 C8 C 0.838183980 0.220955100 0.809236180 C9 C 0.701707170 0.187829870 0.735582030 C10 C 0.565522090 0.274859110 0.696987570 C11 C 0.682106170 0.422033080 0.797146840 C12 C 0.823682880 0.341858710 0.840684220 N1 N 1.282626080 0.064440920 0.934866750 N2 N 0.904641390 -0.311551340 0.913201500 N3 N 0.554150740 0.390907900 0.726190320 O1 O 1.350631050 -0.131706730 0.986569740 H1 H 1.420346610 0.086868880 0.964100090 H2 H 0.766765610 -0.020381960 0.831630530 H3 H 1.423682310 0.266972870 0.888999740 H4 H 1.202791560 0.334219660 0.834287450 H5 H 1.257375970 0.334310290 0.949050560 H6 H 0.703914740 0.096143800 0.707130210 H7 H 0.460353910 0.250074500 0.639488700 H8 H 0.670089880 0.515936790 0.821206310 H9 H 0.916833540 0.372961700 0.899684200 #END data_NPL2016_Tm_FILGEM03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.3352 _cell_length_b 6.7919 _cell_length_c 12.5803 _cell_angle_alpha 90.0 _cell_angle_beta 93.4086 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.459371490 0.735907690 0.135125510 N1 N 0.545323420 0.780249400 0.147999020 N2 N 0.740029640 0.843278790 -0.144345480 N3 N 0.424175850 0.706632620 -0.149865160 C1 C 0.498424430 0.754133530 0.089501390 C2 C 0.504528300 0.751348290 -0.025031820 C3 C 0.551757120 0.770758780 -0.064550140 C4 C 0.596876290 0.796954360 0.001375790 C5 C 0.592378800 0.801115870 0.110128600 C6 C 0.646407530 0.814735910 -0.047776380 C7 C 0.661694720 0.671913650 -0.119340460 C8 C 0.708250580 0.692853560 -0.164884780 C9 C 0.725253900 0.979912640 -0.076364710 C10 C 0.679448430 0.972872920 -0.026740260 C11 C 0.460184130 0.726669030 -0.093912900 C12 C 0.635812220 0.823825010 0.191907910 H1 H 0.543137790 0.774364300 0.227996690 H2 H 0.554776830 0.767682510 -0.150080940 H3 H 0.637894040 0.545078830 -0.138319680 H4 H 0.720738680 0.582799350 -0.220257240 H5 H 0.751238710 1.102236790 -0.061110730 H6 H 0.669369050 1.091085370 0.025784960 H7 H 0.625543470 0.768740500 0.269281140 H8 H 0.669415130 0.745907070 0.167810460 H9 H 0.646094070 0.978876600 0.202322840 #END data_NPL2016_Tm_FLYITU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5737 _cell_length_b 20.7438 _cell_length_c 8.3768 _cell_angle_alpha 90.0 _cell_angle_beta 103.4635 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.679226520 0.150588000 0.253132140 N1 N 0.447145300 0.057897820 0.147503740 N2 N 0.688674480 0.052809500 0.023967110 C1 C 0.611427760 0.079609630 0.125979050 C2 C 0.908799760 0.165871850 0.222962400 C3 C 1.059353650 0.131080420 0.342372540 C4 C 1.086645040 0.065389960 0.366687000 C5 C 1.238090460 0.044514720 0.484498010 C6 C 1.359471570 0.088932940 0.575629460 C7 C 1.332251870 0.154992010 0.550918970 C8 C 1.181358480 0.175991560 0.433566980 C9 C 1.118348720 0.241203130 0.380654550 C10 C 1.191275890 0.301468370 0.431291510 C11 C 1.101536340 0.356410810 0.357998160 C12 C 0.941396540 0.351329760 0.236009620 C13 C 0.867860440 0.290968710 0.184865810 C14 C 0.957364930 0.236342980 0.257298080 H1 H 0.803217650 0.075524500 0.011562770 H2 H 0.400072790 0.017000490 0.087210330 H3 H 0.419600720 0.063612620 0.258663960 H4 H 0.905130330 0.154210780 0.095034390 H5 H 0.991686650 0.031017570 0.296474200 H6 H 1.261605420 -0.006645060 0.505453160 H7 H 1.476216490 0.071805810 0.666570830 H8 H 1.427064290 0.189228720 0.621924090 H9 H 1.315475960 0.305757770 0.526014340 H10 H 1.156500720 0.403662140 0.396286110 H11 H 0.873317720 0.394596560 0.180833610 H12 H 0.742605570 0.286887430 0.091365150 #END data_NPL2016_Tm_FLYITU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.8679 _cell_length_b 11.3357 _cell_length_c 8.0545 _cell_angle_alpha 108.326 _cell_angle_beta 102.4481 _cell_angle_gamma 94.0366 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.276910500 0.940495190 0.615692830 N1 N 0.115885760 1.018279990 0.627711920 N2 N 0.215656750 1.085511710 0.910886750 C1 C 0.200181370 1.026326180 0.742280340 C2 C 0.389592750 0.989860390 0.785268310 C3 C 0.443980850 1.110657610 0.794111160 C4 C 0.419557150 1.230372370 0.834053800 C5 C 0.482543380 1.328208130 0.835270520 C6 C 0.568338570 1.305908720 0.797279800 C7 C 0.592961360 1.185586820 0.757307380 C8 C 0.530324560 1.087757370 0.755836990 C9 C 0.536714670 0.953727310 0.719294000 C10 C 0.607474050 0.884774690 0.676594270 C11 C 0.594670330 0.756374590 0.649031400 C12 C 0.512508190 0.697585280 0.663877870 C13 C 0.441405310 0.766445200 0.706812750 C14 C 0.454232760 0.894141390 0.734734450 H1 H 0.282265330 1.090832180 0.979803520 H2 H 0.062428120 1.047844780 0.679959260 H3 H 0.099142440 0.963524580 0.497016480 H4 H 0.375167830 0.994380590 0.914418920 H5 H 0.352675320 1.247542290 0.862088200 H6 H 0.464572490 1.422351640 0.865794960 H7 H 0.616273000 1.383073550 0.798831600 H8 H 0.659655690 1.168817250 0.727910590 H9 H 0.671414590 0.929806840 0.664758320 H10 H 0.649070080 0.701425240 0.615426230 H11 H 0.503747370 0.597625540 0.641502850 H12 H 0.377216370 0.720864160 0.716875530 S2 S 0.094162030 0.801345650 0.906381330 N3 N 0.106661420 1.026655670 1.140473120 N4 N 0.055329230 0.875378800 1.246982690 C15 C 0.082608790 0.904017190 1.123389990 C16 C 0.066627000 0.645326240 0.922951730 C17 C -0.034747740 0.586892210 0.844992580 C18 C -0.113470490 0.633216820 0.889262990 C19 C -0.200452150 0.560470820 0.798499790 C20 C -0.207942730 0.443591310 0.665621110 C21 C -0.128867050 0.397289190 0.620212290 C22 C -0.042025640 0.469625960 0.710319840 C23 C 0.051691290 0.446810400 0.690325310 C24 C 0.081680800 0.345575530 0.576892950 C25 C 0.176627630 0.349185840 0.586428760 C26 C 0.240731080 0.452241200 0.707358840 C27 C 0.210921210 0.553846960 0.821545290 C28 C 0.116587880 0.550126640 0.812436990 H13 H 0.034891890 0.781973800 1.213631250 H14 H 0.140532710 1.049288390 1.056862140 H15 H 0.109570990 1.092969070 1.259782400 H16 H 0.090663190 0.656884820 1.066128120 H17 H -0.107914530 0.724727600 0.990446490 H18 H -0.262742020 0.595320460 0.831149670 H19 H -0.276066870 0.388528940 0.596568360 H20 H -0.135141750 0.306800170 0.516231310 H21 H 0.032272770 0.265355830 0.482539600 H22 H 0.201013660 0.271205290 0.498729480 H23 H 0.314217760 0.453526350 0.712332140 H24 H 0.260414800 0.634457900 0.914473980 #END data_NPL2016_Tm_FOWZUN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.4914 _cell_length_b 8.5791 _cell_length_c 8.9052 _cell_angle_alpha 94.9736 _cell_angle_beta 94.9703 _cell_angle_gamma 96.1791 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.010743600 0.564986040 0.670383470 O2 O 0.248693650 0.763012410 0.790709340 O3 O 0.479526810 1.491066700 0.582285230 N1 N 0.233931120 1.252565840 0.494654780 N2 N 0.252103440 1.391672420 0.432819680 C1 C 0.159118510 0.812989850 0.674744180 C2 C 0.186804130 0.957942530 0.619253930 C3 C 0.086619730 0.999191890 0.498101390 C4 C 0.116363800 1.152061990 0.439725760 C5 C -0.070422780 0.745368310 0.489446570 C6 C 0.028519090 0.703882140 0.608433620 C7 C -0.041434500 0.892273180 0.434340890 C8 C 0.380010560 1.504582050 0.480197610 C9 C -0.107831520 0.445555880 0.599829120 C10 C 0.384447240 1.645570030 0.387785350 C11 C 0.387350120 0.863082470 0.853460600 H1 H 0.285370170 1.043061090 0.666903260 H2 H 0.173581170 1.408421810 0.344550930 H3 H 0.032902710 1.176826430 0.345819930 H4 H -0.170904420 0.664047800 0.438878120 H5 H -0.119807170 0.922586080 0.341334900 H6 H -0.088516170 0.339917070 0.654956560 H7 H -0.095291030 0.422950710 0.478730240 H8 H -0.227807670 0.476286880 0.614840050 H9 H 0.266308490 1.670026930 0.344030110 H10 H 0.454394150 1.624452670 0.292076600 H11 H 0.443636030 1.748073850 0.459463220 H12 H 0.445011130 0.798651290 0.938415070 H13 H 0.357144030 0.974317630 0.907066350 H14 H 0.468285640 0.888150350 0.767046410 O4 O 0.859502930 0.048675980 0.070538410 O5 O 0.674565470 0.103706480 0.280086120 O6 O -0.004106320 0.454702920 0.217439050 N3 N 0.241038760 0.407964110 0.040587310 N4 N 0.117321660 0.488399550 0.001020130 C12 C 0.635497670 0.161387070 0.146484520 C13 C 0.507273020 0.244253820 0.116968980 C14 C 0.476464350 0.299465130 -0.025912630 C15 C 0.339981770 0.385074700 -0.057308540 C16 C 0.706363350 0.185612370 -0.109439050 C17 C 0.737418920 0.131250670 0.031397030 C18 C 0.576459610 0.269342070 -0.138024460 C19 C -0.001357590 0.507614110 0.096124640 C20 C 0.969141010 0.021080450 -0.037646130 C21 C -0.126691860 0.605572360 0.034750520 C22 C 0.570052770 0.121001470 0.395244350 H15 H 0.427525810 0.268620470 0.201969440 H16 H 0.108630890 0.531964250 -0.101472290 H17 H 0.325424760 0.428138980 -0.169727830 H18 H 0.782492090 0.162970370 -0.198124660 H19 H 0.553867980 0.310627280 -0.248674270 H20 H 1.059534470 -0.040400220 0.018550910 H21 H 1.025227340 0.131837420 -0.071849580 H22 H 0.911600890 -0.052655410 -0.138235350 H23 H -0.119647730 0.627606970 -0.083598110 H24 H -0.114000290 0.718541410 0.103990320 H25 H -0.243836610 0.545080290 0.047179540 H26 H 0.618126980 0.060684190 0.488424660 H27 H 0.449249760 0.066482770 0.356088760 H28 H 0.566325650 0.245212220 0.433654490 #END data_NPL2016_Tm_FOWZUN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 9.1879 _cell_length_b 10.6526 _cell_length_c 25.8381 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.986437240 0.670423740 0.219393980 O2 O 0.791433990 0.816548150 0.179735280 O3 O 0.915508840 1.314849640 0.019489500 C1 C 0.928350620 0.832180530 0.161202790 C2 C 1.113780160 0.927990990 0.107274160 C3 C 1.035648870 0.752186680 0.183223720 C4 C 1.218257240 0.849788280 0.129125280 C5 C 0.968186910 0.918692370 0.123948640 C6 C 1.031383160 1.287533210 0.000411770 C7 C 1.179255420 0.762119430 0.166854490 C8 C 1.156017760 1.021605890 0.068978500 C9 C 1.097481690 1.359575750 -0.044577520 C10 C 0.679378880 0.891664270 0.157831810 C11 C 1.088089960 0.586247740 0.241879000 N1 N 1.114945990 1.186420250 0.016310090 N2 N 1.067251600 1.105961070 0.053272170 H1 H 1.330888770 0.856440710 0.116913250 H2 H 0.889334730 0.981346990 0.106794020 H3 H 1.261933400 0.702030950 0.183336550 H4 H 1.268041020 1.016511700 0.054288050 H5 H 1.020283430 1.357122170 -0.076669200 H6 H 1.202090680 1.323032570 -0.057832760 H7 H 1.110800520 1.457572500 -0.033184990 H8 H 0.700405670 0.991839760 0.163698970 H9 H 0.579971140 0.865022020 0.177913890 H10 H 0.667430060 0.873352570 0.116333840 H11 H 1.137758730 0.525469970 0.212580050 H12 H 1.026101170 0.529251840 0.269000890 H13 H 1.173799160 0.636668170 0.262789360 H14 H 1.214423880 1.173384880 0.000034490 #END data_NPL2016_Tm_FUFSIJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.4136 _cell_length_b 5.4684 _cell_length_c 35.9897 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.600362350 0.855361100 0.882107440 O2 O 0.104820380 0.861593820 0.788465550 N1 N 0.593449650 1.202530760 0.822616960 N2 N 0.425211350 1.029996180 0.820123940 N3 N 0.281751380 1.212876010 0.765851220 C1 C 0.945030840 0.895522910 0.940311250 C2 C 1.119049550 0.923137610 0.968220780 C3 C 1.287423850 1.117033180 0.966614310 C4 C 1.281123650 1.281532320 0.937305780 C5 C 1.106258690 1.256836860 0.908762240 C6 C 0.936708180 1.060351670 0.910580140 C7 C 0.750179820 1.025989770 0.881236970 C8 C 0.750667160 1.206735660 0.850482070 C9 C 0.929110160 1.403323440 0.850534530 C10 C 1.097104150 1.427041130 0.877947830 C11 C 0.255350500 1.025006520 0.790178710 H1 H 0.416867180 0.895477070 0.839898080 H2 H 0.144390360 1.242238940 0.747607430 H3 H 0.399571470 1.349187580 0.772256750 H4 H 0.812346230 0.747420870 0.940717720 H5 H 1.124946640 0.795265700 0.991190600 H6 H 1.423811310 1.138948140 0.988410970 H7 H 1.412031780 1.431410900 0.936189650 H8 H 0.921340080 1.530145000 0.827441330 H9 H 1.229760700 1.575429540 0.877458240 #END data_NPL2016_Tm_FUFSIJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.5056 _cell_length_b 5.3809 _cell_length_c 18.6299 _cell_angle_alpha 90.0 _cell_angle_beta 105.6043 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.954680150 0.804904330 0.355031510 N2 N 0.790443240 0.632367070 0.359651420 N3 N 0.763197870 0.809778990 0.471366520 O1 O 0.842413760 0.457630210 0.234210630 O2 O 0.527818850 0.467338500 0.422359270 C1 C 1.074400090 0.496088100 0.117287440 C2 C 1.194159770 0.523060380 0.061177600 C3 C 1.367513850 0.716110210 0.065030810 C4 C 1.420060760 0.880405030 0.124572350 C5 C 1.300719290 0.856360600 0.181962160 C6 C 1.125763810 0.660710690 0.177678530 C7 C 1.058283450 0.807729650 0.299122090 C8 C 0.995929900 0.627235470 0.236591700 C9 C 1.238348670 1.003625990 0.299591960 C10 C 1.353218960 1.026517230 0.244515210 C11 C 0.680518940 0.627076980 0.420167030 H1 H 0.741772000 0.498272760 0.319285730 H2 H 0.654630520 0.845579210 0.505785650 H3 H 0.868457140 0.948047020 0.458835610 H4 H 0.939447460 0.348679150 0.115982740 H5 H 1.153938180 0.395353980 0.014515710 H6 H 1.461501570 0.737548030 0.021207360 H7 H 1.554546970 1.029646560 0.127288330 H8 H 1.276677300 1.130502720 0.346444370 H9 H 1.488256370 1.174241130 0.245967670 #END data_NPL2016_Tm_FUGJUM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.6205 _cell_length_b 11.3113 _cell_length_c 10.9537 _cell_angle_alpha 90.0 _cell_angle_beta 111.2882 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.973788180 0.976166790 0.292084520 O2 O 0.679043210 0.882097300 0.182394260 C1 C 0.949178980 0.871580430 0.292276870 C2 C 0.800450630 0.813246030 0.237351420 C3 C 0.813551640 0.695661630 0.253907090 C4 C 0.973204820 0.656945820 0.321732000 C5 C 1.063179420 0.773174580 0.349218220 H1 H 0.590400040 0.835596180 0.167055820 H2 H 0.721691710 0.633337480 0.222065540 H3 H 1.007838500 0.596988010 0.259591660 H4 H 0.987554400 0.608254770 0.411886210 H5 H 1.121445000 0.789619320 0.453717770 H6 H 1.146829360 0.776242070 0.303477510 O3 O 0.079623900 0.242743960 0.380232030 O4 O 0.271496450 0.048400000 0.417084900 C6 C 0.213946920 0.257000730 0.425335070 C7 C 0.321960180 0.158898580 0.449969630 C8 C 0.462452080 0.198743950 0.503843060 C9 C 0.467242040 0.331126470 0.522908830 C10 C 0.302436620 0.371011560 0.463641720 H7 H 0.163340290 0.051692920 0.381005360 H8 H 0.561593180 0.144372710 0.530855400 H9 H 0.535634410 0.373708970 0.474583180 H10 H 0.517634440 0.354136260 0.626905490 H11 H 0.266067410 0.421523060 0.531603250 H12 H 0.279733880 0.425379590 0.376032480 #END data_NPL2016_Tm_FUGJUM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.859 _cell_length_b 9.4475 _cell_length_c 9.6179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.443083770 0.807134050 0.534126750 O2 O 0.173811420 0.913832640 0.317050310 C1 C 0.488749440 0.920731000 0.481829480 C2 C 0.356373620 0.983309130 0.366541410 C3 C 0.448634370 1.106250930 0.325218080 C4 C 0.658766030 1.142863850 0.408764530 C5 C 0.676507790 1.024638630 0.519420030 H1 H 0.152306580 0.830282850 0.374269470 H2 H 0.384590910 1.171921780 0.241723510 H3 H 0.644281890 1.247879860 0.455993220 H4 H 0.810496520 1.145832520 0.342316820 H5 H 0.841871600 0.971397770 0.520882330 H6 H 0.645444190 1.064143110 0.624553910 #END data_NPL2016_Tm_FUMAAC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.7636 _cell_length_b 8.1293 _cell_length_c 8.563 _cell_angle_alpha 90.0 _cell_angle_beta 114.9645 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.758083480 0.955186890 0.585883100 C2 C 0.954837460 0.979857210 0.604402650 C3 C 0.682330410 1.037670600 0.676323360 C4 C 0.482393140 1.019813900 0.651136810 O1 O 1.019587100 0.910472370 0.516629830 O2 O 1.054997840 1.088521650 0.729426660 O3 O 0.417450170 1.088430700 0.739177920 O4 O 0.379047670 0.919748520 0.518361020 H1 H 0.675813480 0.867629340 0.487435600 H2 H 1.181311890 1.095097630 0.733574930 H3 H 0.764477800 1.125256090 0.774797360 H4 H 0.251784810 0.914217070 0.512079100 C5 C 0.902214970 0.504070400 0.387282590 C6 C 0.712663940 0.473540290 0.384098270 C7 C 1.017745130 0.385151870 0.381411690 C8 C 1.207906980 0.415408760 0.385806550 O5 O 0.600828240 0.581342780 0.371530030 O6 O 0.676932400 0.312363320 0.396251180 O7 O 1.319834030 0.307429640 0.399251600 O8 O 1.243517930 0.576410000 0.373034970 H5 H 0.939565860 0.632662320 0.390460980 H6 H 0.549106860 0.304099350 0.388222410 H7 H 0.980406750 0.256569170 0.378370080 H8 H 1.369986000 0.585735550 0.378052610 #END data_NPL2016_Tm_FUMAAC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.2982 _cell_length_b 7.7545 _cell_length_c 4.3051 _cell_angle_alpha 104.5243 _cell_angle_beta 85.7977 _cell_angle_gamma 135.5974 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413326310 0.385000850 0.398628430 C2 C 0.457180610 0.224254050 0.445258170 C3 C 0.585947040 0.614629760 0.601459340 C4 C 0.542793570 0.775731720 0.554761370 O1 O 0.289827400 0.012643790 0.267625360 O2 O 0.702785250 0.337920620 0.708192760 O3 O 0.709329560 0.986955710 0.733178890 O4 O 0.298751260 0.662827780 0.290849570 H1 H 0.707709230 0.218151710 0.724636450 H2 H 0.224806620 0.300483830 0.184875330 H3 H 0.293448770 0.782506850 0.274953040 H4 H 0.774412350 0.699066120 0.815211700 #END data_NPL2016_Tm_FURACL03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.1708 _cell_length_b 15.8586 _cell_length_c 6.6851 _cell_angle_alpha 90.0 _cell_angle_beta 121.9767 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.718599180 0.741497590 0.862650300 O1 O 1.012385590 0.888298730 1.009125110 O2 O 0.285857280 1.049763070 0.641300050 N1 N 0.646568630 0.967462000 0.825798460 N2 N 0.245766920 0.906120680 0.626259870 C1 C 0.355331690 0.827084430 0.681131670 C2 C 0.610141040 0.817952210 0.808068860 C3 C 0.781606160 0.890821140 0.893803470 C4 C 0.384288620 0.980814960 0.693275260 H1 H 0.754578420 1.020371540 0.876187380 H2 H 0.054378370 0.912665300 0.527322300 H3 H 0.227719050 0.773492690 0.617719720 #END data_NPL2016_Tm_FURACL14 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.3026 _cell_length_b 9.5204 _cell_length_c 13.0817 _cell_angle_alpha 97.1926 _cell_angle_beta 97.3682 _cell_angle_gamma 88.2298 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.180697200 0.070671140 0.704829570 O1 O -0.035965770 0.326490140 0.372164820 O2 O 0.265913390 -0.011275160 0.508849830 N1 N -0.026506230 0.305931820 0.545313830 N2 N 0.114310570 0.158458920 0.442788370 C1 C 0.013115880 0.268795930 0.446573610 C2 C 0.028447320 0.240369340 0.630533340 C3 C 0.178569250 0.083498150 0.523280060 C4 C 0.126494900 0.134500360 0.622381850 H1 H -0.102059820 0.383520300 0.552251310 H2 H 0.145172200 0.127819430 0.371851770 H3 H -0.010646650 0.278137900 0.703541590 F2 F 0.954522340 0.824554750 0.071652170 O3 O 1.264215340 0.465385400 -0.170330530 O4 O 1.153151610 0.630575880 0.155114010 N3 N 1.094821220 0.643501880 -0.153921070 N4 N 1.206481480 0.550283150 -0.008357990 C5 C 1.194840970 0.545565840 -0.115668430 C6 C 1.015918810 0.736023370 -0.092128310 C7 C 1.132347950 0.638121910 0.062827810 C8 C 1.031252920 0.735519290 0.011216580 H4 H 1.084810340 0.647441470 -0.231131490 H5 H 1.278317610 0.480256800 0.022437670 H6 H 0.941574490 0.808004910 -0.130574600 F3 F 0.317695790 -0.005491020 0.055056270 O5 O 0.523427120 -0.276117570 0.382743510 O6 O 0.224566350 0.066450860 0.249664960 N5 N 0.520587380 -0.246999730 0.211513500 N6 N 0.374640430 -0.105644880 0.313931200 C9 C 0.476805860 -0.215077620 0.309474020 C10 C 0.468358220 -0.177721710 0.127557710 C11 C 0.313019780 -0.027110320 0.234724300 C12 C 0.369207550 -0.072962550 0.136282020 H7 H 0.596733240 -0.323942980 0.204181550 H8 H 0.341021100 -0.078227420 0.384381980 H9 H 0.510533080 -0.211660980 0.055058540 F4 F 0.376159800 0.813846610 0.817856370 O7 O 0.733475920 0.501101020 0.583453280 O8 O 0.587254890 0.632930240 0.903707270 N7 N 0.545948930 0.660893840 0.596715720 N8 N 0.658401430 0.569630700 0.742872390 C13 C 0.653373630 0.570804220 0.636381510 C14 C 0.454912920 0.741684000 0.656638940 C15 C 0.571598480 0.645099860 0.812058710 C16 C 0.464603230 0.736211850 0.759284990 H10 H 0.539239390 0.668464250 0.520101370 H11 H 0.733556820 0.503063520 0.774336000 H12 H 0.375874080 0.808689870 0.617290080 #END data_NPL2016_Tm_FURHUV02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.3414 _cell_length_b 13.7943 _cell_length_c 8.5695 _cell_angle_alpha 90.0902 _cell_angle_beta 114.9629 _cell_angle_gamma 89.3743 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.611416850 0.823905670 0.195026450 S2 S 0.517822410 0.920723070 0.328312190 S3 S 0.457021520 1.054585470 0.197815960 S4 S 0.670816390 1.148486570 0.318390400 S5 S 0.889613040 0.822703900 0.310337200 S6 S 0.981545770 0.917050570 0.174287430 S7 S 1.040811390 1.050982980 0.302527600 S8 S 0.826144630 1.146479020 0.178722270 S9 S 0.697716580 0.692759550 0.604780350 S10 S 0.838010780 0.591012790 0.525792490 S11 S 0.701531340 0.459058660 0.471018980 S12 S 0.817760820 0.367601520 0.687264530 S13 S 0.812742230 0.697440800 0.875184280 S14 S 0.664085010 0.609344850 0.963993080 S15 S 0.792763770 0.474130780 1.036330270 S16 S 0.668570110 0.376637860 0.832492230 #END data_NPL2016_Tm_FURHUV10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.9802 _cell_length_b 11.1944 _cell_length_c 11.3885 _cell_angle_alpha 90.0 _cell_angle_beta 95.2535 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.218434370 0.159629200 0.964877600 S2 S 0.055832140 0.451025890 1.178706870 S3 S 0.049721960 0.249825000 0.952685060 S4 S 0.080667840 0.429900340 0.998914200 S5 S 0.251484010 0.274200380 1.350875100 S6 S 0.227919870 0.445484520 1.276163250 S7 S 0.357666600 0.171538730 1.244168750 S8 S 0.240204580 0.069395940 1.127376640 S9 S 0.279388990 0.411405450 0.747363420 S10 S 0.453845900 0.607918690 1.072063500 S11 S 0.451026130 0.409635570 0.845320120 S12 S 0.424391260 0.427942250 1.025057320 S13 S 0.259095490 0.787601330 0.898267870 S14 S 0.284375080 0.697070540 1.060437510 S15 S 0.145101140 0.682621930 0.780708050 S16 S 0.253635910 0.583024490 0.673753600 S17 S 0.868352060 0.339475440 0.670951810 S18 S 0.822632910 0.577139470 0.340020140 S19 S 0.980563710 0.393055840 0.540150560 S20 S 0.939882100 0.572122400 0.496806610 S21 S 0.564648670 0.419765760 0.383590440 S22 S 0.641393780 0.591968490 0.383918620 S23 S 0.569088700 0.360689990 0.559072490 S24 S 0.718654340 0.243825040 0.590345860 #END data_NPL2016_Tm_FUZMET # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.5556 _cell_length_b 15.9732 _cell_length_c 8.1381 _cell_angle_alpha 90.0 _cell_angle_beta 89.3686 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.430483450 0.124028990 0.311763400 O2 O 1.571326250 0.875855890 0.686329820 C1 C 0.898855600 0.484288610 0.467322160 C2 C 0.838725740 0.395953320 0.447251300 C3 C 0.627706320 0.374774720 0.362803930 C4 C 0.561609990 0.292101140 0.339738840 C5 C 0.704700400 0.227101090 0.399830720 C6 C 0.915462520 0.247542090 0.484057780 C7 C 0.980909530 0.330288710 0.507922980 C8 C 0.625834260 0.138839000 0.370974040 C9 C 0.796584510 0.068281130 0.414347220 C10 C 1.095690870 0.515749410 0.539686380 C11 C 1.157789320 0.604059570 0.557315580 C12 C 1.369019220 0.625293670 0.641468720 C13 C 1.437008270 0.707946080 0.662165980 C14 C 1.295520630 0.772883270 0.600084170 C15 C 1.084539490 0.752387770 0.516159240 C16 C 1.017283660 0.669652440 0.494563450 C17 C 1.376388030 0.861133120 0.626420480 C18 C 1.208294710 0.931825470 0.579299810 H1 H 0.768066660 0.527223250 0.416012870 H2 H 0.515445170 0.424502500 0.315036350 H3 H 0.398729890 0.275824420 0.275289360 H4 H 1.029107250 0.198505740 0.532410390 H5 H 1.143994670 0.343987620 0.574392330 H6 H 0.728402830 0.010435200 0.361673160 H7 H 0.807458410 0.061369080 0.547877180 H8 H 0.978461970 0.080238400 0.367634090 H9 H 1.226389980 0.472821670 0.591122620 H10 H 1.479965210 0.575625870 0.690863070 H11 H 1.600055880 0.724262450 0.726383200 H12 H 0.972185600 0.801364120 0.466214290 H13 H 0.854165960 0.655903040 0.428172820 H14 H 1.277914160 0.989994590 0.629684890 H15 H 1.198602610 0.937234140 0.445454650 H16 H 1.025707930 0.921092570 0.625883280 #END data_NPL2016_Tm_FUZMET01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 8.6856 _cell_length_b 12.1459 _cell_length_c 7.4255 _cell_angle_alpha 90.0 _cell_angle_beta 110.3099 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.725943750 0.255240160 0.583587460 O2 O -0.724593290 0.745028880 -0.583070580 C1 C 0.030209840 0.450946460 0.038826420 C2 C 0.201987660 0.425259680 0.146471170 C3 C 0.239629770 0.328608560 0.257506250 C4 C 0.400149640 0.301819200 0.365226790 C5 C 0.529739800 0.370223560 0.364904770 C6 C 0.493530310 0.465882770 0.252445120 C7 C 0.332743390 0.493007650 0.145329160 C8 C 0.700985210 0.336744640 0.482495410 C9 C 0.842762780 0.405735650 0.470739390 C10 C -0.029756120 0.549393330 -0.035672650 C11 C -0.201402190 0.574960440 -0.144190820 C12 C -0.238727800 0.671562580 -0.255379920 C13 C -0.399080320 0.698237960 -0.363966070 C14 C -0.528786160 0.629585180 -0.364889360 C15 C -0.492889680 0.533906730 -0.252464480 C16 C -0.332293960 0.507011240 -0.144170310 C17 C -0.699880140 0.663138220 -0.482926910 C18 C -0.841855380 0.593703900 -0.472933280 H1 H -0.054336670 0.382717740 0.023081200 H2 H 0.140477880 0.274786000 0.259118470 H3 H 0.429263900 0.227811480 0.451751930 H4 H 0.591421270 0.519571810 0.247317060 H5 H 0.308492130 0.566645010 0.057690360 H6 H 0.956276170 0.374138540 0.574283280 H7 H 0.828417520 0.492297270 0.502011660 H8 H 0.848953190 0.401623490 0.326220400 H9 H 0.054815590 0.617612750 -0.019871570 H10 H -0.139475740 0.725522120 -0.256186510 H11 H -0.427973270 0.772311330 -0.450326930 H12 H -0.590891480 0.480060530 -0.248190600 H13 H -0.308316730 0.433371970 -0.056543780 H14 H -0.954967350 0.624803830 -0.577975200 H15 H -0.826447090 0.507118770 -0.503054680 H16 H -0.849748320 0.598132180 -0.329220130 #END data_NPL2016_Tm_GAGSIR03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.7559 _cell_length_b 10.0589 _cell_length_c 12.4259 _cell_angle_alpha 87.6523 _cell_angle_beta 84.5525 _cell_angle_gamma 84.2212 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.218627110 0.176337080 0.059189070 O2 O 0.500834190 0.270888050 -0.290295360 O3 O 0.250997590 0.387986060 0.013163970 C1 C 0.365887390 0.094148750 -0.140856850 C2 C 0.361188420 0.225691890 -0.118475330 C3 C 0.224204510 0.045217550 0.036062610 C4 C 0.295804580 -0.001296410 -0.065226390 C5 C 0.277942030 0.274319890 -0.014722290 C6 C 0.445279260 0.316415210 -0.203237990 C7 C 0.297600620 -0.138064790 -0.085535870 C8 C 0.156298010 -0.041464200 0.115715760 C9 C 0.229817870 -0.224555720 -0.007026280 C10 C 0.159490960 -0.175778810 0.093546500 C11 C 0.462667910 0.459477920 -0.178179650 H1 H 0.106587580 -0.243750280 0.155039800 H2 H 0.231088720 -0.329712310 -0.022831300 H3 H 0.102380740 -0.001997080 0.192765730 H4 H 0.353028610 -0.173995920 -0.163603680 H5 H 0.545001320 0.462791020 -0.111748660 H6 H 0.426164010 0.062811710 -0.219318110 H7 H 0.337069950 0.511597870 -0.150902030 H8 H 0.521611570 0.508047420 -0.250464710 O4 O 0.933676340 0.682308150 0.328057750 O5 O 0.571430480 0.795663140 0.650358910 O6 O 0.884524890 0.896292680 0.367456760 C12 C 0.727490600 0.609474150 0.509730610 C13 C 0.752715080 0.740782070 0.492941780 C14 C 0.907118300 0.551573330 0.345399050 C15 C 0.801071070 0.509714190 0.435926410 C16 C 0.857656350 0.784148040 0.395939080 C17 C 0.668749750 0.837131200 0.576910700 C18 C 0.776608030 0.373131850 0.449957390 C19 C 0.987411990 0.460574030 0.270355230 C20 C 0.855342070 0.282351890 0.375598050 C21 C 0.960866130 0.326556590 0.285995380 C22 C 0.709374380 0.980697150 0.570010350 H9 H 1.022685970 0.255222440 0.227869770 H10 H 0.836123340 0.177350590 0.386392620 H11 H 1.068139000 0.496547900 0.201640290 H12 H 0.695160650 0.340777790 0.519921460 H13 H 0.681771950 1.027374010 0.491953310 H14 H 0.647161510 0.581974690 0.581910450 H15 H 0.848665440 0.985631970 0.574877590 H16 H 0.634390080 1.033389180 0.636521980 #END data_NPL2016_Tm_GAGSIR05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.9796 _cell_length_b 4.9227 _cell_length_c 19.0239 _cell_angle_alpha 90.0 _cell_angle_beta 83.6863 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.698302930 0.704253240 0.133421440 O2 O 0.647593510 0.746872730 0.023521350 O3 O 0.983109670 1.339852090 0.098647180 C1 C 0.720713450 0.826868980 0.078836520 C2 C 0.816193740 1.050417560 0.062879590 C3 C 0.828555400 1.168088210 -0.002163070 C4 C 0.757787960 1.204605030 -0.123924850 C5 C 0.677812710 1.111211580 -0.173669450 C6 C 0.588622160 0.894742410 -0.156899360 C7 C 0.578848600 0.772458950 -0.090844520 C8 C 0.659501300 0.868096540 -0.040906740 C9 C 0.750222940 1.083593030 -0.056582850 C10 C 0.904187040 1.157742960 0.116275670 C11 C 0.892863240 1.040256670 0.189801450 H1 H 0.900663140 1.332537250 -0.011701340 H2 H 0.827377630 1.371517190 -0.135930090 H3 H 0.683766350 1.204491230 -0.225454170 H4 H 0.526093430 0.821630580 -0.195985840 H5 H 0.510377450 0.605767930 -0.076892900 H6 H 0.790344430 1.063357690 0.215799340 H7 H 0.964644720 1.144712970 0.219479690 H8 H 0.912277040 0.821980110 0.188053070 #END data_NPL2016_Tm_GALCAX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.8113 _cell_length_b 21.677 _cell_length_c 8.9371 _cell_angle_alpha 90.0 _cell_angle_beta 98.7029 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.169753010 0.214480000 0.411042430 O2 O -0.225666210 0.033986740 -0.203841470 C1 C 0.220229910 0.134603780 0.592082040 C2 C 0.184523770 0.074504430 0.635540880 C3 C 0.250056590 0.053205410 0.779746760 C4 C 0.353018790 0.091544540 0.881248250 C5 C 0.389886820 0.151415910 0.838569000 C6 C 0.323572390 0.172815230 0.695089760 C7 C 0.153813340 0.160005470 0.438216070 C8 C 0.069975320 0.115752600 0.316646290 C9 C 0.028281160 0.145360520 0.160512730 C10 C -0.282098400 0.114393530 -0.382871600 C11 C -0.272804790 0.177083660 -0.418229910 C12 C -0.341752780 0.198479390 -0.561545490 C13 C -0.420770930 0.157500690 -0.670676320 C14 C -0.430729140 0.094941020 -0.636341310 C15 C -0.361910540 0.073592890 -0.493451560 C16 C -0.210882550 0.088573970 -0.230443590 C17 C -0.119187720 0.132016440 -0.110665410 C18 C -0.070704060 0.101649530 0.043925450 H1 H 0.104984920 0.044174110 0.557653220 H2 H 0.221038340 0.006720620 0.812801980 H3 H 0.404542210 0.074823010 0.993339700 H4 H 0.470301740 0.181230700 0.917383560 H5 H 0.349557000 0.219176880 0.659492300 H6 H -0.211644920 0.209484470 -0.334653600 H7 H -0.333920910 0.247090750 -0.587973700 H8 H -0.474533830 0.174237910 -0.782210470 H9 H -0.492222350 0.063008220 -0.721175000 H10 H -0.368131640 0.025302420 -0.463880320 H11 H 0.154903490 0.075701200 0.313271580 H12 H -0.048693640 0.097651970 0.352461460 H13 H -0.046733060 0.187425040 0.169854730 H14 H 0.148794020 0.160379500 0.123162400 H15 H -0.201693080 0.172312590 -0.101628780 H16 H -0.003393570 0.149923190 -0.151875460 H17 H -0.188945170 0.085528150 0.083474530 H18 H 0.005755940 0.060186520 0.031666600 #END data_NPL2016_Tm_GALCAX01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.5954 _cell_length_b 8.0791 _cell_length_c 8.6944 _cell_angle_alpha 97.7983 _cell_angle_beta 106.4608 _cell_angle_gamma 91.9479 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.423347930 0.274232970 0.782583810 O2 O 1.575734490 0.723544860 1.217148890 C1 C 0.481137520 0.248231260 0.521832690 C2 C 0.620031430 0.293139650 0.420931480 C3 C 0.539404610 0.235235560 0.255027210 C4 C 0.320240140 0.131310480 0.188636900 C5 C 0.181149330 0.085466360 0.288445800 C6 C 0.261024760 0.143709900 0.453811720 C7 C 0.559091590 0.305714850 0.701462270 C8 C 0.812928630 0.401430070 0.779703780 C9 C 0.872340460 0.449522300 0.963109330 C10 C 1.125244320 0.549699730 1.037587280 C11 C 1.184683300 0.599328350 1.220804010 C12 C 1.439335960 0.694163260 1.298489180 C13 C 1.517360770 0.753348640 1.477838380 C14 C 1.380076130 0.708216150 1.579565410 C15 C 1.462932070 0.765377280 1.745574470 C16 C 1.683204070 0.868291710 1.811333860 C17 C 1.821356650 0.913682210 1.710815790 C18 C 1.739283440 0.856142770 1.545352160 H1 H 0.791025800 0.373535760 0.470883050 H2 H 0.647596310 0.271059180 0.177667000 H3 H 0.257923190 0.086035710 0.059445820 H4 H 0.010787980 0.004365790 0.236921770 H5 H 0.156198940 0.110337710 0.533817720 H6 H 0.818659770 0.513899800 0.722523670 H7 H 0.956129940 0.325108950 0.749111560 H8 H 0.723186240 0.521549660 0.990134970 H9 H 0.868442640 0.335782660 1.018155210 H10 H 1.208422540 0.628418480 1.530137280 H11 H 1.355749500 0.729613580 1.823533180 H12 H 1.747298800 0.912941790 1.940616480 H13 H 1.992883140 0.993684830 1.761901710 H14 H 1.843706710 0.888805150 1.464873090 H15 H 1.177711870 0.487608120 1.278872710 H16 H 1.042280070 0.676837410 1.250866130 H17 H 1.274417640 0.477275170 1.011146750 H18 H 1.129482160 0.662880730 0.981734720 #END data_NPL2016_Tm_GAXLEW # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3193 _cell_length_b 5.134 _cell_length_c 24.4418 _cell_angle_alpha 90.0 _cell_angle_beta 121.2621 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.030238980 0.551974470 0.306478630 Cl2 Cl -0.171942330 0.173642470 0.309267550 O1 O 0.284432990 0.482984070 0.413326250 O2 O -0.063967330 -0.167805420 0.418254830 O3 O 0.455578030 0.287845230 0.518982080 O4 O 0.113837950 -0.363581400 0.521930460 C1 C 0.204548950 0.321003110 0.417044840 C2 C 0.074422530 0.330237970 0.367742170 C3 C -0.013361540 0.165915860 0.368936730 C4 C 0.024364710 -0.014939020 0.419704540 C5 C 0.365742400 -0.396226790 0.622669440 C6 C 0.492279520 -0.404659580 0.671639900 C7 C 0.580621470 -0.236537100 0.670839380 C8 C 0.542371620 -0.060083180 0.621060080 C9 C 0.376226190 0.138791270 0.518897620 C10 C 0.191196620 -0.212706670 0.520678300 C11 C 0.242738110 0.144034420 0.467572700 C12 C 0.152543490 -0.025029970 0.468772240 C13 C 0.326428110 -0.219320350 0.572405310 C14 C 0.415283120 -0.050324080 0.571589920 H1 H 0.368924940 0.455511890 0.452451260 H2 H -0.020093410 -0.282833980 0.456344840 H3 H 0.295552370 -0.524351660 0.622231070 H4 H 0.522499640 -0.542046370 0.710568590 H5 H 0.679265030 -0.243730350 0.709142020 H6 H 0.608967290 0.072111190 0.619358780 #END data_NPL2016_Tm_GAXLEW01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 4.263 _cell_length_b 9.1645 _cell_length_c 17.0733 _cell_angle_alpha 90.0 _cell_angle_beta 95.0633 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.242323040 0.411432560 0.388570600 Cl2 Cl 0.273785880 0.677301710 0.509314730 O1 O -0.069641370 0.158001070 0.443449260 O2 O -0.014771300 0.616063410 0.651651510 O3 O -0.356941840 0.009426210 0.540596660 O4 O -0.312912040 0.462099920 0.744257350 C1 C -0.063988350 0.264955650 0.496042080 C2 C 0.082933420 0.398543770 0.477970900 C3 C 0.096549450 0.513999520 0.530378440 C4 C -0.035039440 0.501701580 0.603736400 C5 C -0.604957160 0.205309280 0.787489250 C6 C -0.748080180 0.075234440 0.806067840 C7 C -0.759695410 -0.041726520 0.753405840 C8 C -0.628182220 -0.028547720 0.682178920 C9 C -0.344994790 0.114117730 0.586863720 C10 C -0.320204540 0.358807070 0.697137540 C11 C -0.195307110 0.251774460 0.568241300 C12 C -0.181496030 0.370489790 0.622094180 C13 C -0.471963070 0.219509170 0.715981470 C14 C -0.483712830 0.101889850 0.663016450 H1 H -0.177766850 0.074944820 0.467154850 H2 H -0.125062330 0.587788620 0.698249880 H3 H -0.593037820 0.297416010 0.827294220 H4 H -0.850978270 0.064510950 0.861580970 H5 H -0.871606290 -0.143023410 0.768128680 H6 H -0.634251950 -0.117526600 0.640413810 #END data_NPL2016_Tm_GEBTUC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.9276 _cell_length_b 9.7387 _cell_length_c 11.0691 _cell_angle_alpha 60.9683 _cell_angle_beta 66.1291 _cell_angle_gamma 71.6004 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.438730210 0.717386710 0.459856890 N2 N 0.335510140 0.990802980 0.404929640 N3 N 0.025268880 0.887630640 0.274617800 N4 N 0.062663420 1.102881210 0.282731270 C1 C 0.449634670 0.854970010 0.459334980 C2 C 0.202600720 0.980702570 0.347670760 C3 C 0.176766310 0.848135200 0.341564040 C4 C 0.302953610 0.696850400 0.402187850 C5 C -0.039259800 1.039657090 0.240983050 O1 O 0.308157650 0.567569500 0.409843830 H1 H 0.533485050 0.617486090 0.505887860 H2 H 0.562382560 0.847006600 0.508480200 H3 H -0.158669200 1.111590990 0.186647190 H4 H 0.040560460 1.216679280 0.268015320 N5 N 0.437905250 0.354188050 0.961320070 N6 N 0.330562860 0.185811860 0.910833180 N7 N 0.033874440 0.575104160 0.768168510 N8 N 0.064007040 0.331849000 0.783330600 C6 C 0.444584690 0.210898770 0.964959790 C7 C 0.202718360 0.319794790 0.849048400 C8 C 0.181425340 0.472105060 0.838535580 C9 C 0.307184920 0.500376210 0.899090960 C10 C -0.032617810 0.488184060 0.736700890 O2 O 0.315310960 0.619966150 0.903721470 H5 H 0.531003980 0.360608540 1.008561340 H6 H 0.553500500 0.113307020 1.017493170 H7 H -0.149906750 0.529945060 0.680669360 H8 H 0.039919120 0.243534440 0.770504570 #END data_NPL2016_Tm_GEBTUC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.8609 _cell_length_b 18.3459 _cell_length_c 8.6375 _cell_angle_alpha 90.0 _cell_angle_beta 107.0384 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.564025660 0.405586730 0.515873620 N1 N 0.152567470 0.467666540 0.312252890 N2 N -0.259110910 0.416119900 0.080488920 N3 N 0.246507780 0.267358490 0.312336670 N4 N -0.196197560 0.284040010 0.080677020 C1 C 0.326239150 0.402312940 0.388543780 C2 C -0.117394430 0.471829160 0.169531000 C3 C -0.106664960 0.352080350 0.145493110 C4 C 0.168652840 0.340524820 0.289142910 C5 C 0.024974870 0.235332020 0.186581160 H1 H 0.246200340 0.514498060 0.371615000 H2 H -0.391136210 0.272084780 -0.022524210 H3 H -0.215670760 0.526185900 0.130516780 H4 H 0.009274760 0.177396120 0.163918870 #END data_NPL2016_Tm_GEDKEH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.4102 _cell_length_b 21.292 _cell_length_c 16.6183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253305670 0.615207570 0.795691900 C2 C 0.222063350 0.547716390 0.803894250 C3 C 0.299378870 0.503871950 0.837051750 C4 C 0.264577540 0.441849180 0.846760020 C5 C 0.152899430 0.423353660 0.822193690 C6 C 0.075068870 0.466980840 0.789364130 C7 C 0.109368430 0.529150810 0.781166240 C8 C 0.267679150 0.305829140 0.743060950 C9 C 0.163634940 0.306525030 0.796989850 C10 C 0.020785380 0.338455440 0.873941550 N1 N 0.100802810 0.257620410 0.817304060 N2 N 0.010549960 0.277846220 0.866518660 N3 N 0.116888080 0.359929000 0.831909040 O1 O 0.369800440 0.625515400 0.803438910 O2 O 0.184008490 0.656835890 0.783018580 H1 H 0.385874770 0.518695720 0.855657030 H2 H 0.322715840 0.407800750 0.874052600 H3 H -0.011071320 0.451728340 0.770249150 H4 H 0.050205140 0.564020070 0.756773900 H5 H 0.277034900 0.258493750 0.719130540 H6 H 0.348167970 0.318157180 0.775023380 H7 H 0.257432830 0.338806030 0.693136500 H8 H -0.034879400 0.369029100 0.908802760 H9 H 0.381935460 0.670497850 0.802623400 C11 C 0.245361050 0.480624610 0.561104930 C12 C 0.279384620 0.547805660 0.566423010 C13 C 0.196800630 0.596161990 0.569305740 C14 C 0.232763850 0.658341140 0.574046850 C15 C 0.352120320 0.672744450 0.575435140 C16 C 0.435138920 0.624437200 0.571628050 C17 C 0.398744920 0.562452570 0.567748450 C18 C 0.243503220 0.794134020 0.490383690 C19 C 0.346289520 0.790044830 0.545288490 C20 C 0.487368780 0.756675910 0.622860200 N4 N 0.410833120 0.838173380 0.565980080 N5 N 0.499764350 0.817072230 0.615755190 N6 N 0.391553280 0.735772080 0.579630020 O3 O 0.127765260 0.472198540 0.562500880 O4 O 0.313463380 0.437421740 0.556141250 H10 H 0.104405910 0.584891320 0.568600700 H11 H 0.168277040 0.695268870 0.578709460 H12 H 0.527574690 0.635762510 0.570244040 H13 H 0.461776640 0.524549150 0.564639120 H14 H 0.239276160 0.842267080 0.468432760 H15 H 0.161008080 0.784142890 0.521176410 H16 H 0.251191860 0.761861070 0.439532570 H17 H 0.540900870 0.725904140 0.658920560 H18 H 0.113686360 0.427515090 0.558007400 #END data_NPL2016_Tm_GEDKEH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 8.6907 _cell_length_b 20.1678 _cell_length_c 11.36 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350191830 0.452373100 0.769532890 C2 C 0.417539200 0.516592200 0.731064750 C3 C 0.499819190 0.557545150 0.807828280 C4 C 0.561978380 0.616720430 0.767350960 C5 C 0.540082000 0.635497970 0.650365840 C6 C 0.457898150 0.594859610 0.573266780 C7 C 0.397227560 0.535472940 0.613731390 C8 C 0.705237290 0.703797610 0.516145840 C9 C 0.569931820 0.759927010 0.643408770 C10 C 0.460204880 0.777255630 0.739115380 N1 N 0.732399900 0.766400100 0.497506650 N2 N 0.645608780 0.802044860 0.577660270 N3 N 0.604058340 0.695875910 0.608484530 O1 O 0.376741140 0.439376480 0.884712760 O2 O 0.282843280 0.414350330 0.705768990 H1 H 0.516135380 0.542452290 0.898291440 H2 H 0.628571200 0.648212940 0.825284430 H3 H 0.441117490 0.610478600 0.482984830 H4 H 0.332879510 0.503092420 0.555874510 H5 H 0.755057180 0.662483230 0.469483670 H6 H 0.509121670 0.768028530 0.826280280 H7 H 0.353565520 0.748851760 0.731996720 H8 H 0.434099990 0.829915520 0.732150660 H9 H 0.350851410 0.393379270 0.898519310 #END data_NPL2016_Tm_GEMGAG01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3306 _cell_length_b 7.3177 _cell_length_c 14.1396 _cell_angle_alpha 90.0 _cell_angle_beta 110.0636 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876962360 0.080102610 0.720987170 C2 C 0.925090050 0.163405870 0.804578930 C3 C 0.998617100 0.240373050 0.959582750 C4 C 0.941598590 0.348043850 0.804348700 C5 C 0.909365620 0.455943430 0.721258070 C6 C 0.859893090 0.374882190 0.633564640 C7 C 0.820432420 0.502733790 0.547914010 C8 C 0.736152020 0.495359670 0.519288720 C9 C 0.691756280 0.330666480 0.360274860 C10 C 0.690528470 0.142084070 0.316290900 C11 C 0.629732300 0.084011380 0.235752080 C12 C 0.629163420 -0.090954990 0.193596380 C13 C 0.689410450 -0.205762850 0.234101560 C14 C 0.749829020 -0.146777120 0.315225600 C15 C 0.751723120 0.026008210 0.356142920 C16 C 0.815487130 0.086372520 0.446357380 C17 C 0.798099690 0.076013600 0.544211500 C18 C 0.845107060 0.186310030 0.633206520 C19 C 0.644440080 0.252384090 0.494059940 C20 C 0.503903170 0.149192750 0.207294030 C21 C 0.567856190 -0.300833620 0.062527000 O1 O 0.963413200 0.089350840 0.897190820 O2 O 0.991759600 0.396828230 0.895752030 O3 O 0.571698000 0.201893770 0.195089220 O4 O 0.567804600 -0.133880360 0.113559660 O5 O 0.759609680 -0.046811240 0.556620800 N1 N 0.705976750 0.324985510 0.468917810 H1 H 0.796096830 -0.238324110 0.346945890 H2 H 0.862066520 -0.006907100 0.457800570 H3 H 0.835275560 0.221572800 0.436038010 H4 H 0.596985020 0.346334150 0.473358270 H5 H 0.722839300 0.505585840 0.588183290 H6 H 0.627452090 0.122295180 0.455500110 H7 H 0.640252070 0.402570400 0.320104570 H8 H 0.921163690 0.600814160 0.723692600 H9 H 0.465828970 0.262163290 0.178036890 H10 H 0.736169430 0.409283920 0.348203590 H11 H 0.662227730 0.225283820 0.574757400 H12 H 0.614760010 -0.308361770 0.035984280 H13 H 0.569163240 -0.418977060 0.110736750 H14 H 0.970866500 0.268375690 1.013883810 H15 H 0.689947860 -0.340843920 0.203403030 H16 H 1.056817770 0.209575320 0.997320450 H17 H 0.711086340 0.614656650 0.472519610 H18 H 0.511805840 0.128800250 0.287070650 H19 H 0.838681540 0.642294740 0.570925190 H20 H 0.834939270 0.476253090 0.480940510 H21 H 0.516750320 -0.302384390 -0.001673420 H22 H 0.863068790 -0.063080190 0.720250030 H23 H 0.481944570 0.024769490 0.165233060 #END data_NPL2016_Tm_GEMGAG02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.7042 _cell_length_b 11.851 _cell_length_c 14.7212 _cell_angle_alpha 90.0 _cell_angle_beta 107.4228 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.318877180 0.646536320 0.671544190 O2 O 0.179193660 0.505026220 0.658642620 O3 O 0.202603530 0.605174730 -0.046868170 O4 O 0.412959650 0.673035470 -0.065195880 O5 O 0.351267440 0.712836700 0.333433050 C1 C 0.321365370 0.635762110 0.503812590 C2 C 0.283067610 0.605749920 0.579788250 C3 C 0.198749330 0.520978750 0.572188600 C4 C 0.148738990 0.464818440 0.487906500 C5 C 0.186118010 0.493162930 0.408128780 C6 C 0.118801450 0.438014840 0.314695850 C7 C 0.055789340 0.525036870 0.238624880 C8 C 0.173389370 0.527807820 0.127950690 C9 C 0.292773780 0.565278410 0.118921540 C10 C 0.302184340 0.603029680 0.031875840 C11 C 0.413863400 0.636863450 0.023021830 C12 C 0.514770960 0.632404870 0.102224890 C13 C 0.504523520 0.594090090 0.189080540 C14 C 0.395585370 0.559268570 0.198530200 C15 C 0.384797480 0.522871850 0.293548210 C16 C 0.328479050 0.613671950 0.340836660 C17 C 0.274382470 0.576810730 0.417109560 C18 C 0.109592200 0.704827460 0.180881990 C19 C 0.235746760 0.599662260 0.715302440 C20 C 0.155236970 0.715360890 -0.075298680 C21 C 0.523887720 0.704376700 -0.078469460 N1 N 0.141720950 0.587547630 0.204305890 H1 H 0.386198630 0.702142150 0.508486380 H2 H 0.080721700 0.401190770 0.482687010 H3 H 0.051197370 0.381528160 0.327101110 H4 H 0.177055270 0.384901230 0.286936460 H5 H 0.007800470 0.584609230 0.270542680 H6 H -0.011645620 0.482800910 0.179775700 H7 H 0.178647910 0.437736620 0.145039680 H8 H 0.103632940 0.537305990 0.059452440 H9 H 0.601169940 0.658974510 0.097499520 H10 H 0.583558000 0.592080110 0.250601070 H11 H 0.474293370 0.508656750 0.343259270 H12 H 0.337182620 0.443056580 0.288886250 H13 H 0.022440600 0.713731790 0.125713600 H14 H 0.179123980 0.744954890 0.156737970 H15 H 0.106088390 0.749260370 0.244924550 H16 H 0.167601710 0.662934340 0.716154920 H17 H 0.283696920 0.570741950 0.786773710 H18 H 0.135831480 0.759242510 -0.016168690 H19 H 0.072517450 0.702915670 -0.132948000 H20 H 0.217819870 0.765402160 -0.100754050 H21 H 0.560409890 0.780643820 -0.038076210 H22 H 0.589564300 0.636001590 -0.058396310 H23 H 0.504530570 0.721739180 -0.154201840 #END data_NPL2016_Tm_GICTIV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 5.6067 _cell_length_b 16.3621 _cell_length_c 5.5555 _cell_angle_alpha 90.0 _cell_angle_beta 109.2903 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037300360 0.386704190 0.237735670 C2 C 0.240355790 0.439604110 0.591696180 C3 C 0.758870520 0.559919400 0.917212930 C4 C 0.960538710 0.613429750 1.270628420 N1 N 0.052747530 0.402788340 0.644065350 N2 N -0.075757030 0.370187220 0.417905240 N3 N 0.237630030 0.430907620 0.343643200 N4 N 0.417117720 0.482007740 0.788880080 N5 N -0.298805850 0.320021740 0.384149020 N6 N 0.583995300 0.516640800 0.720832010 N7 N 0.943847320 0.598011530 0.863689850 N8 N 0.762716180 0.568033160 1.165793210 N9 N 1.069745000 0.631817660 1.088713620 N10 N 1.296456620 0.680262910 1.124166300 O1 O -0.399444740 0.297656720 0.166501910 O2 O -0.354154840 0.307785040 0.571300930 O3 O 1.395428770 0.703265590 1.341399420 O4 O 1.355373830 0.690974410 0.938365130 H1 H -0.036982210 0.365197750 0.043908100 H2 H 1.034723850 0.634942730 1.464452490 #END data_NPL2016_Tm_GICTIV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.1411 _cell_length_b 5.8931 _cell_length_c 12.5158 _cell_angle_alpha 90.0 _cell_angle_beta 103.1712 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810017940 0.210802040 0.712657850 C2 C 0.883614670 0.299970290 0.564537850 C3 C 1.114415120 0.700076300 0.434970230 C4 C 1.190374510 0.787347030 0.287265510 N1 N 0.793819450 0.103969120 0.538547300 N2 N 0.748947590 0.048647970 0.633157330 N3 N 0.895991060 0.371644600 0.670923080 N4 N 0.953272100 0.411162540 0.483112470 N5 N 0.642917670 -0.157819850 0.643801630 N6 N 1.042430980 0.590567320 0.515985820 N7 N 1.204185910 0.896127780 0.460862120 N8 N 1.103152390 0.627437870 0.328838370 N9 N 1.251688000 0.949495630 0.366732440 N10 N 1.354164940 1.158268650 0.355307100 O1 O 0.617023060 -0.186180420 0.735080200 O2 O 0.596195720 -0.271404790 0.562905320 O3 O 1.380680430 1.185868240 0.264112680 O4 O 1.398061190 1.274025190 0.435626470 H1 H 0.786552540 0.197451900 0.794451520 H2 H 1.214986090 0.799750430 0.205689060 #END data_NPL2016_Tm_GIMBUZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.2745 _cell_length_b 12.577 _cell_length_c 19.8616 _cell_angle_alpha 90.0 _cell_angle_beta 121.3441 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.028449590 0.716685750 0.116641330 O2 O -0.155565380 0.752416290 -0.283505220 O3 O -0.221547990 0.414955520 -0.154809910 N1 N -0.047135300 0.659525290 -0.030987370 N2 N -0.117256500 0.618238090 -0.170384590 C1 C 0.062897070 0.799172840 0.098067780 C2 C 0.117178500 0.872652230 0.156971010 C3 C 0.153224700 0.959474010 0.139662660 C4 C 0.136349060 0.975741700 0.063438530 C5 C 0.082979520 0.903340340 0.004936440 C6 C 0.045753500 0.814388620 0.020677220 C7 C -0.010846890 0.740959490 -0.042528140 C8 C -0.107787730 0.589787580 -0.095347060 C9 C -0.107580090 0.545914420 -0.210921940 C10 C -0.121728050 0.567279820 -0.288286810 C11 C -0.112639890 0.484998270 -0.331501240 C12 C -0.125514520 0.503117830 -0.405355410 C13 C -0.147843720 0.605735960 -0.437181140 C14 C -0.157569160 0.688503980 -0.396086080 C15 C -0.144849050 0.670824460 -0.321387540 C16 C -0.201619460 0.590923650 -0.106117560 C17 C -0.236509550 0.680573500 -0.090021420 C18 C -0.324304870 0.681502150 -0.104043320 C19 C -0.378363930 0.591427130 -0.134909210 C20 C -0.344900490 0.501210300 -0.151840810 C21 C -0.257090630 0.501175930 -0.137917430 H1 H -0.007658810 0.674416530 0.067551960 H2 H -0.147089730 0.722403630 -0.233658090 H3 H -0.265848890 0.358783430 -0.175282890 H4 H 0.129604000 0.859593570 0.215683890 H5 H 0.195002210 1.015563290 0.186045530 H6 H 0.164630350 1.043980800 0.050493150 H7 H 0.068975020 0.914327320 -0.054583730 H8 H -0.022270510 0.759254360 -0.100794840 H9 H -0.080104690 0.509178380 -0.078134000 H10 H -0.090624050 0.464061300 -0.189241880 H11 H -0.095076090 0.406147380 -0.305604810 H12 H -0.118317100 0.438993750 -0.438066770 H13 H -0.157971270 0.620982970 -0.494956790 H14 H -0.175159610 0.768018790 -0.420355020 H15 H -0.193511730 0.749759410 -0.065096270 H16 H -0.350074840 0.751843010 -0.090767850 H17 H -0.446742800 0.590882920 -0.145940560 H18 H -0.386974150 0.430855120 -0.176166950 #END data_NPL2016_Tm_GIMBUZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.6782 _cell_length_b 11.3282 _cell_length_c 12.6292 _cell_angle_alpha 63.5583 _cell_angle_beta 75.08 _cell_angle_gamma 81.1854 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.880381630 0.174318410 0.711438640 O2 O 0.823645190 0.488987330 0.129667350 O3 O 1.460662830 0.451258230 0.233597330 N1 N 0.973937710 0.334696800 0.482632920 N2 N 1.044018220 0.463574680 0.265540320 C1 C 0.709271140 0.206626250 0.698404340 C2 C 0.569604830 0.149057810 0.798729540 C3 C 0.391175950 0.180925330 0.788552460 C4 C 0.346699120 0.270280490 0.678470250 C5 C 0.484035260 0.326592400 0.578558360 C6 C 0.666061520 0.296027680 0.585903110 C7 C 0.806379580 0.355851300 0.478706100 C8 C 1.114747310 0.391794490 0.375234710 C9 C 1.097072460 0.579553520 0.191114930 C10 C 1.020538700 0.659335770 0.085632830 C11 C 1.077247260 0.788093630 0.009439290 C12 C 1.003927970 0.867581850 -0.090314390 C13 C 0.870712590 0.817993450 -0.115223590 C14 C 0.811800740 0.691358270 -0.041673110 C15 C 0.884955450 0.610476770 0.059584570 C16 C 1.251447550 0.284767340 0.360380920 C17 C 1.211438920 0.151993090 0.416878150 C18 C 1.337237610 0.055950320 0.400123850 C19 C 1.506605550 0.092838210 0.325928650 C20 C 1.549821980 0.224904350 0.269335260 C21 C 1.423118620 0.320284910 0.286636290 H1 H 0.958312530 0.225735790 0.631413350 H2 H 0.894789080 0.446813620 0.194116020 H3 H 1.583066590 0.461671320 0.187607230 H4 H 0.605303150 0.080235240 0.883556030 H5 H 0.284812510 0.135675400 0.867345490 H6 H 0.206888140 0.294637320 0.671580220 H7 H 0.452847600 0.395342260 0.492039470 H8 H 0.762302850 0.418561520 0.394321390 H9 H 1.184537280 0.459090030 0.390061680 H10 H 1.198770970 0.624528440 0.206629010 H11 H 1.180545360 0.824566440 0.030516080 H12 H 1.048684830 0.966736470 -0.148253200 H13 H 0.812293440 0.879290040 -0.193157090 H14 H 0.708620610 0.652232310 -0.060084220 H15 H 1.080284650 0.124062900 0.475857730 H16 H 1.303173230 -0.046735030 0.445084520 H17 H 1.605987330 0.019251130 0.312066000 H18 H 1.682170440 0.254230180 0.211773290 #END data_NPL2016_Tm_GINCAI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2018 _cell_length_b 14.205 _cell_length_c 7.7023 _cell_angle_alpha 90.0 _cell_angle_beta 92.1344 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298697450 0.433325180 0.626627380 C2 C 0.208842350 0.343960130 0.689677610 C3 C 0.032045310 0.348678280 0.776303560 C4 C -0.054690760 0.263895260 0.829204610 C5 C -0.225563110 0.267373580 0.909228910 C6 C -0.310697380 0.353379210 0.937837660 C7 C -0.227476480 0.438018910 0.886817340 C8 C -0.059515470 0.434386750 0.807462630 O1 O 0.286607510 0.267727150 0.664625870 O2 O 0.022655870 0.179622970 0.806245770 O3 O -0.476457530 0.360378840 1.014795500 H1 H 0.426285300 0.414557850 0.563615920 H2 H 0.331031970 0.481106560 0.734835600 H3 H 0.206050480 0.470530940 0.534343510 H4 H -0.288202460 0.201594960 0.947997080 H5 H -0.297315060 0.503877310 0.910915720 H6 H 0.003985980 0.499676240 0.768087290 H7 H 0.139936930 0.191693600 0.746395770 H8 H -0.518635610 0.298641040 1.046883180 #END data_NPL2016_Tm_GINCAI02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 7.2311 _cell_length_b 13.5656 _cell_length_c 24.1756 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314870640 0.395241240 0.213070950 C2 C 0.301578100 0.452207360 0.260545410 C3 C 0.337933500 0.410424900 0.312157220 C4 C 0.388408240 0.309032500 0.316270770 C5 C 0.399692620 0.253836320 0.267141390 C6 C 0.364435730 0.295079940 0.216101010 C7 C 0.422072490 0.265590760 0.370678140 C8 C 0.465788720 0.156831930 0.375641230 O1 O 0.278301460 0.440005740 0.164059690 O2 O 0.324379480 0.468136700 0.356695320 O3 O 0.413051960 0.315796650 0.413298130 H1 H 0.263378860 0.529135790 0.257873070 H2 H 0.437261580 0.176698920 0.269244820 H3 H 0.374524180 0.251238590 0.178703490 H4 H 0.490924750 0.140030100 0.419007000 H5 H 0.587831390 0.137262440 0.351344380 H6 H 0.350255680 0.112327070 0.360566820 H7 H 0.289054160 0.392363290 0.134703930 H8 H 0.354226860 0.425733150 0.388847340 C9 C 0.457019350 0.285356190 0.567132510 C10 C 0.462260590 0.324520300 0.620104680 C11 C 0.426095560 0.264466390 0.665704930 C12 C 0.383851150 0.162675830 0.657985060 C13 C 0.379669890 0.125985900 0.603587780 C14 C 0.414728990 0.185289970 0.558482030 C15 C 0.350058060 0.100096910 0.706146600 C16 C 0.316772050 -0.009250510 0.698631930 O4 O 0.493723710 0.347342980 0.524486050 O5 O 0.430522070 0.305588560 0.715869670 O6 O 0.350710260 0.134480450 0.753532550 H9 H 0.493748820 0.401647610 0.626376800 H10 H 0.347673190 0.049010590 0.596725520 H11 H 0.411006220 0.155467780 0.516873780 H12 H 0.313310440 -0.043576490 0.739302720 H13 H 0.425648500 -0.043146920 0.673760930 H14 H 0.185017080 -0.022279360 0.677635030 H15 H 0.474353520 0.313970980 0.489821110 H16 H 0.402162540 0.251741350 0.742248190 C17 C 0.303787890 0.121885250 0.897593710 C18 C 0.301940500 0.091067880 0.952297070 C19 C 0.296761510 0.160437420 0.994887390 C20 C 0.293280220 0.263170860 0.982321560 C21 C 0.295828520 0.291246540 0.926325930 C22 C 0.300750420 0.222808470 0.884193960 C23 C 0.291253660 0.335126330 1.027319880 C24 C 0.291580740 0.444292280 1.014373150 O7 O 0.308626720 0.051015680 0.858012400 O8 O 0.293435280 0.127422330 1.046894980 O9 O 0.290974770 0.308704600 1.076287200 H17 H 0.304333810 0.013359780 0.962255470 H18 H 0.294002290 0.368782120 0.915786620 H19 H 0.302240840 0.246065240 0.841272740 H20 H 0.278755370 0.484711640 1.053064110 H21 H 0.177280940 0.464072580 0.986979030 H22 H 0.420320210 0.465367110 0.993798080 H23 H 0.313801580 0.081336390 0.822033330 H24 H 0.293986450 0.186797490 1.070765190 #END data_NPL2016_Tm_GOFVAZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8609 _cell_length_b 7.0842 _cell_length_c 19.419 _cell_angle_alpha 90.0 _cell_angle_beta 112.4055 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.186319770 0.180274840 0.551986540 N1 N 0.092838510 0.258577490 0.597446430 N2 N -0.014830760 0.224131400 0.449616340 C1 C 0.244002050 0.201541510 0.622666690 C2 C 0.250717430 0.074694940 0.679378730 C3 C 0.311890270 0.093594730 0.747477140 C4 C 0.365456470 0.237696650 0.758466790 C5 C 0.357812140 0.363368870 0.700955710 C6 C 0.296695140 0.345811270 0.632562410 C7 C 0.112206520 0.213097190 0.542272920 C8 C 0.058241940 0.195897710 0.467090520 C9 C -0.037883820 0.271523460 0.506249970 C10 C -0.116373960 0.303468430 0.490600160 C11 C -0.139983910 0.351568550 0.547142380 C12 C -0.086002340 0.369423210 0.620974520 C13 C -0.009131260 0.338989210 0.637729130 C14 C 0.016497400 0.289188770 0.580712260 H1 H 0.208525350 -0.035896380 0.670095850 H2 H 0.317666400 -0.004555330 0.792097800 H3 H 0.413007960 0.251553060 0.811620940 H4 H 0.399326470 0.475450430 0.709117640 H5 H 0.289535880 0.441445230 0.586902680 H6 H 0.078530940 0.158303290 0.423555440 H7 H -0.156222510 0.288864420 0.433409310 H8 H -0.200203210 0.376170650 0.535246830 H9 H -0.105542630 0.407595650 0.664858950 H10 H 0.033238420 0.351969210 0.693903290 #END data_NPL2016_Tm_GOFVAZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.1992 _cell_length_b 6.9613 _cell_length_c 20.4836 _cell_angle_alpha 90.0 _cell_angle_beta 93.0325 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.359853780 0.217511180 0.664070550 N1 N 0.583531510 0.259115320 0.600956580 N2 N 0.365392610 0.223089220 0.490174680 C1 C 0.458631920 0.249806600 0.720760730 C2 C 0.448608610 0.426386680 0.751639690 C3 C 0.539457430 0.456972030 0.810114140 C4 C 0.639085790 0.311917010 0.836829540 C5 C 0.647609380 0.135411740 0.805062110 C6 C 0.557174270 0.103470290 0.746668830 C7 C 0.428061690 0.230592750 0.605264670 C8 C 0.316187040 0.212770700 0.549540910 C9 C 0.528797320 0.252118900 0.483324330 C10 C 0.589005820 0.264268780 0.420161110 C11 C 0.752948630 0.293661970 0.412843510 C12 C 0.861764370 0.311975340 0.468305820 C13 C 0.806177650 0.300788990 0.530436580 C14 C 0.638556770 0.270482760 0.539221140 H1 H 0.370150690 0.536833220 0.729942750 H2 H 0.532206570 0.594311330 0.834684540 H3 H 0.709612470 0.336046830 0.882317930 H4 H 0.724955020 0.022185260 0.825721390 H5 H 0.562470810 -0.032362520 0.721165880 H6 H 0.187384080 0.190082660 0.556767870 H7 H 0.502331450 0.249747550 0.378698540 H8 H 0.799400850 0.303000310 0.364403960 H9 H 0.990551050 0.335157220 0.461689140 H10 H 0.887298820 0.314491500 0.573643480 #END data_NPL2016_Tm_GOLLUO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.6907 _cell_length_b 6.7576 _cell_length_c 18.2006 _cell_angle_alpha 90.0 _cell_angle_beta 99.876 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.743499540 0.051461700 0.374502450 C2 C 0.718530190 0.034755970 0.449092940 C3 C 0.713658630 0.190792130 0.493626590 C4 C 0.732265670 0.395852590 0.472470400 C5 C 0.774206790 0.427105240 0.404539770 C6 C 0.872934890 0.486218130 0.426673780 C7 C 0.919247230 0.314176740 0.470004430 C8 C 0.922405990 0.165546740 0.422061990 C9 C 0.876611190 0.234432930 0.345962350 C10 C 0.777202310 0.248032570 0.351541560 C11 C 0.900952480 0.456141810 0.350157450 O1 O 0.738054440 -0.091106940 0.333165830 O2 O 0.715978900 0.534776840 0.510268490 H1 H 0.701959390 -0.113537290 0.464676070 H2 H 0.692645880 0.175813390 0.547134590 H3 H 0.740571570 0.551879400 0.374342860 H4 H 0.881662900 0.631361690 0.452646650 H5 H 0.939373990 0.311063400 0.529895630 H6 H 0.945030520 0.016253870 0.434944000 H7 H 0.888102260 0.149613000 0.297874820 H8 H 0.740759500 0.280276940 0.296135240 H9 H 0.864028100 0.545350730 0.305624450 H10 H 0.970110250 0.479596890 0.352316320 C12 C 0.645260290 0.318691710 0.712336880 C13 C 0.636398920 0.303127710 0.791802700 C14 C 0.625470070 0.460244600 0.834158080 C15 C 0.617087360 0.665247490 0.805199760 C16 C 0.617216920 0.699771950 0.723032960 C17 C 0.527383980 0.784648330 0.682582000 C18 C 0.459773760 0.630896200 0.692996440 C19 C 0.471462410 0.474218800 0.650985510 C20 C 0.547410800 0.519752280 0.611993690 C21 C 0.631272290 0.517866740 0.674174820 C22 C 0.536281460 0.745139840 0.600729750 O3 O 0.664172820 0.173760650 0.678885700 O4 O 0.608800490 0.802394180 0.846699980 H11 H 0.642427830 0.154354400 0.814546840 H12 H 0.621713240 0.445209680 0.892878550 H13 H 0.666744370 0.811804640 0.720092250 H14 H 0.515788550 0.935283360 0.699294810 H15 H 0.415721230 0.643430190 0.732425720 H16 H 0.439060480 0.332575140 0.649340090 H17 H 0.554093070 0.428604990 0.564101760 H18 H 0.687375420 0.541188670 0.647009940 H19 H 0.477680960 0.782940020 0.561761290 H20 H 0.592277630 0.817558540 0.584050280 #END data_NPL2016_Tm_GOLLUO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.9425 _cell_length_b 12.8675 _cell_length_c 12.4381 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.194738820 0.567643450 0.237396110 O2 O 0.176632310 0.227028520 -0.012656060 C1 C 0.146338760 0.388015950 0.236782080 C2 C 0.197199550 0.485506340 0.189070020 C3 C 0.250805740 0.479116830 0.081981010 C4 C 0.246149020 0.394272130 0.019635120 C5 C 0.187258050 0.297803200 0.051360110 C6 C 0.139477810 0.289931810 0.163878600 C7 C 0.010219520 0.265213870 0.162301560 C8 C -0.046301210 0.355346270 0.104819770 C9 C -0.040321750 0.438275870 0.169314020 C10 C 0.020660470 0.405147860 0.271119480 C11 C -0.018818480 0.291208160 0.280220830 H1 H 0.195724810 0.371015670 0.308762640 H2 H 0.291666710 0.549922950 0.055392260 H3 H 0.283202730 0.392737430 -0.060011050 H4 H 0.182744320 0.224668160 0.201907010 H5 H -0.008266820 0.187728990 0.132450540 H6 H -0.076722400 0.352669790 0.022956690 H7 H -0.065010090 0.517200600 0.151090830 H8 H 0.011718870 0.455383200 0.340795740 H9 H -0.108308630 0.285409330 0.296641260 H10 H 0.028400290 0.245500790 0.338841500 #END data_NPL2016_Tm_GUMXAO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4867 _cell_length_b 8.2792 _cell_length_c 14.8595 _cell_angle_alpha 90.0 _cell_angle_beta 98.0092 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.769737450 0.603483490 0.300587130 C1 C 0.797265440 0.645981940 0.417336690 C2 C 0.727058890 0.674754700 0.470834030 C3 C 0.754279780 0.706514140 0.563202450 C4 C 0.847530360 0.710335070 0.600820860 C5 C 0.916145370 0.681897110 0.545771030 C6 C 0.891094980 0.649781700 0.453807540 C7 C 0.623757970 0.663224140 0.434650850 C8 C 0.572483920 0.808467870 0.467445480 O1 O 0.582679780 0.517818990 0.457828810 O2 O 0.600924210 0.947908150 0.433533670 O3 O 0.515184550 0.800295270 0.518603930 H1 H 0.700836670 0.729820180 0.605990500 H2 H 0.866566120 0.735752810 0.672502370 H3 H 0.989205030 0.684802000 0.574068130 H4 H 0.943550020 0.627372880 0.410142390 H5 H 0.614471710 0.667722730 0.360681200 H6 H 0.583558960 0.515025720 0.522783610 H7 H 0.561986320 1.034233470 0.451063200 Cl2 Cl 0.861681150 0.047849360 0.336758640 C9 C 0.829109080 0.163263060 0.237807580 C10 C 0.735795950 0.177882550 0.200059460 C11 C 0.714650860 0.271475630 0.121546870 C12 C 0.784340880 0.347628350 0.082022040 C13 C 0.877099550 0.331280070 0.120863910 C14 C 0.899715500 0.238934030 0.198916780 C15 C 0.656135650 0.097594700 0.238933460 C16 C 0.603495810 0.225447640 0.286597140 O4 O 0.596867160 0.026847890 0.165902620 O5 O 0.651581270 0.264234550 0.368025460 O6 O 0.529264130 0.282378680 0.256827300 H8 H 0.642267120 0.281407540 0.091896170 H9 H 0.766415480 0.419345160 0.021131480 H10 H 0.932094220 0.390060320 0.090589120 H11 H 0.971391850 0.224700990 0.229829850 H12 H 0.683858850 0.008550860 0.289931340 H13 H 0.551459180 -0.037373480 0.191209010 H14 H 0.617315310 0.345747490 0.396358790 #END data_NPL2016_Tm_GUMXAO02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.5098 _cell_length_b 9.838 _cell_length_c 11.2679 _cell_angle_alpha 66.2706 _cell_angle_beta 78.8364 _cell_angle_gamma 88.0559 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.358059140 0.596727140 0.221629640 O1 O 0.430804900 0.183649920 0.345897580 O2 O 0.182015210 0.003984220 0.459248420 O3 O 0.046692010 0.204231340 0.416926860 C1 C 0.289856000 0.340180470 0.198225690 C2 C 0.318432180 0.493569420 0.134458080 C3 C 0.297568690 0.252066920 0.341832750 C4 C 0.172256810 0.136345020 0.412522010 C5 C 0.262722950 0.264894570 0.122377980 C6 C 0.317119160 0.570624920 0.000642870 C7 C 0.261563510 0.339850220 -0.011432610 C8 C 0.288383890 0.493279520 -0.072254320 H1 H 0.287472020 0.553240020 -0.176500380 H2 H 0.286847750 0.328126580 0.391665950 H3 H 0.243614950 0.145232450 0.170075960 H4 H 0.456600650 0.168417690 0.428610750 H5 H 0.338950930 0.689695040 -0.045269130 H6 H 0.240122030 0.278918060 -0.067985490 H7 H -0.031340200 0.129441880 0.458793810 Cl2 Cl 0.947190230 0.019578980 0.206846890 O4 O 0.502363180 -0.122161240 0.404017850 O5 O 0.438093500 -0.054814290 0.163315920 O6 O 0.666422170 0.021579030 0.059247960 C9 C 0.724429940 -0.192478720 0.313841240 C10 C 0.872769420 -0.163823870 0.277467180 C11 C 0.617269710 -0.071618690 0.294259310 C12 C 0.561405220 -0.036445050 0.166717270 C13 C 0.672550430 -0.340627790 0.370088830 C14 C 0.967160940 -0.278521450 0.296363250 C15 C 0.765495480 -0.456188880 0.389362290 C16 C 0.913162450 -0.425015220 0.352320040 H8 H 0.986724280 -0.514264310 0.367085350 H9 H 0.670707220 0.030690190 0.283745960 H10 H 0.557556540 -0.362576470 0.399827860 H11 H 0.426636260 -0.053998440 0.383944760 H12 H 1.081542090 -0.252248150 0.267527450 H13 H 0.722842100 -0.570169080 0.433351040 H14 H 0.629029360 0.037129970 -0.019026320 #END data_NPL2016_Tm_GUQRIU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.4147 _cell_length_b 8.4684 _cell_length_c 11.1966 _cell_angle_alpha 96.2033 _cell_angle_beta 104.8507 _cell_angle_gamma 106.4251 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443899670 0.670792040 0.305690400 C2 C 0.406699880 0.622000480 0.428109870 C3 C 0.633852090 0.677443290 0.531631360 C4 C 0.280452540 0.434093170 0.404026390 C5 C 0.503848730 0.742560790 0.075301420 C6 C 0.066539710 0.371143780 0.312055340 C7 C 0.641873740 0.664974040 0.147970960 C8 C 0.338575840 0.786065570 0.119269010 C9 C 0.307981530 0.749306070 0.232673480 C10 C 0.609934980 0.629675210 0.261781440 C11 C -0.056768110 0.201861170 0.283895310 C12 C 0.032848770 0.090913080 0.347206020 C13 C 0.762685190 0.848414500 0.558637810 C14 C 0.715616580 0.776526850 -0.072452340 C15 C 0.556308070 0.330103580 0.695033200 C16 C 0.593632350 0.379775850 0.572858240 C17 C 0.367427860 0.324028340 0.468806690 C18 C 0.719028040 0.567882970 0.597963550 C19 C 0.493701610 0.254907200 0.924151680 C20 C 0.932737000 0.630671520 0.690125120 C21 C 0.359799380 0.336782520 0.853362430 C22 C 0.655974690 0.208788860 0.878872140 C23 C 0.687801950 0.247090720 0.766011170 C24 C 0.392940150 0.373647610 0.740131180 C25 C 1.058614450 0.799288960 0.716240780 C26 C 0.972310160 0.909542030 0.650220650 C27 C 0.242364580 0.152171970 0.438886230 C28 C 0.281279720 0.220653950 1.071582380 O1 O 0.264579190 0.712667140 0.461338120 O2 O 0.520040160 0.782774280 -0.037496580 O3 O 0.737520690 0.290676610 0.539818810 O4 O 0.476026190 0.212917740 1.036290360 H1 H 0.773631130 0.632205560 0.117403560 H2 H 0.180477910 0.783844360 0.266524620 H3 H -0.221532580 0.155549980 0.212486280 H4 H -0.000682260 0.457595520 0.262709540 H5 H 0.694070950 0.931881850 0.506111010 H6 H -0.061640370 -0.042129500 0.325188460 H7 H 0.871996450 0.862622700 -0.003600300 H8 H 0.235432120 0.848358780 0.062624200 H9 H 0.238038390 0.691040630 0.539669720 H10 H 0.718692970 0.570279860 0.317760460 H11 H 0.696106120 0.816365350 -0.162801890 H12 H 0.726671340 0.649332610 -0.083912570 H13 H 0.230363790 0.371679940 0.884981620 H14 H 0.813076900 0.210652680 0.731154960 H15 H 1.223235150 0.845537280 0.787776260 H16 H 0.998125580 0.544495340 0.740806420 H17 H 0.313323020 0.068295890 0.489659710 H18 H 1.069437180 1.041937190 0.670087830 H19 H 0.123991450 0.137315020 1.001795760 H20 H 0.755849450 0.143214400 0.934044070 H21 H 0.765957790 0.314100390 0.462229530 H22 H 0.287454220 0.436420540 0.685585620 H23 H 0.298595020 0.178145920 1.160903790 H24 H 0.273776190 0.348748400 1.085167880 #END data_NPL2016_Tm_GUQRIU04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.636 _cell_length_b 10.9867 _cell_length_c 16.0065 _cell_angle_alpha 93.5096 _cell_angle_beta 93.0912 _cell_angle_gamma 105.7015 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.515683620 0.917896940 0.390732500 O2 O 0.986523290 2.085125460 0.111222420 O3 O 0.367970000 1.435920280 0.303578830 O4 O 1.134074170 1.564936230 0.194438080 C1 C 0.438909830 1.321371430 0.141355090 C2 C 0.452222350 1.313042960 0.055354590 C3 C 0.621925760 1.393327090 0.020106990 C4 C 0.773793870 1.481120100 0.071622030 C5 C 1.067209660 1.677105400 0.357596100 C6 C 1.053597850 1.685730720 0.443578080 C7 C 0.880955670 1.607908840 0.478637080 C8 C 0.727154040 1.521611840 0.427011590 C9 C 0.566904160 1.412311100 0.288221150 C10 C 0.936279540 1.589072850 0.210468560 C11 C 0.592526970 1.410028930 0.194096190 C12 C 0.760472050 1.490720280 0.158928940 C13 C 0.910684250 1.590789120 0.304660970 C14 C 0.740988350 1.511571530 0.339758500 C15 C 0.554785320 1.280716030 0.317494100 C16 C 0.367901680 1.201276400 0.341207110 C17 C 0.360011720 1.081063320 0.365578550 C18 C 0.539115940 1.037380520 0.366263880 C19 C 0.727287650 1.116320720 0.342977740 C20 C 0.732784150 1.236658740 0.318869990 C21 C 0.698943670 0.876611140 0.404300090 C22 C 0.947812630 1.721042580 0.181952210 C23 C 1.134811170 1.801142600 0.158851330 C24 C 1.142598030 1.921728000 0.135224110 C25 C 0.963315880 1.965202470 0.134856200 C26 C 0.775024680 1.885604970 0.157522300 C27 C 0.769594070 1.764878540 0.180829440 C28 C 0.802547330 2.124867550 0.095342990 H1 H 0.383574410 1.524223670 0.296240170 H2 H 1.117519820 1.476175870 0.200367210 H3 H 0.308828080 1.259143040 0.169248370 H4 H 0.331994380 1.244056570 0.015604790 H5 H 0.634356250 1.387152960 -0.047168580 H6 H 0.905714480 1.544307330 0.045300040 H7 H 1.199405820 1.737613210 0.329837700 H8 H 1.175910730 1.753044150 0.483463440 H9 H 0.868162400 1.614467280 0.545883650 H10 H 0.593717490 1.459630170 0.453218810 H11 H 0.229109810 1.234866310 0.341135310 H12 H 0.216030500 1.019004500 0.384457180 H13 H 0.868830280 1.085482080 0.343430260 H14 H 0.879787980 1.297482360 0.301423110 H15 H 0.774156860 0.867608570 0.345812800 H16 H 0.646805270 0.783643020 0.428524620 H17 H 0.812376050 0.941173460 0.450356410 H18 H 1.273742890 1.767691250 0.158690320 H19 H 1.286624450 1.984249710 0.116742790 H20 H 0.633333380 1.916284320 0.157226710 H21 H 0.622512080 1.703605450 0.197841320 H22 H 0.692926870 2.059699660 0.048369010 H23 H 0.854765980 2.218023440 0.071388550 H24 H 0.722741990 2.132981760 0.152762640 #END data_NPL2016_Tm_HACTPH11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.2051 _cell_length_b 10.6082 _cell_length_c 23.0467 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.983930300 0.800596280 0.229546900 O2 O 0.191040060 0.818646950 0.403149170 C1 C 0.670780580 0.866910880 0.279023670 C2 C 0.503786180 0.954648070 0.285845410 C3 C 0.345010770 0.937637880 0.327429930 C4 C 0.350507570 0.831230150 0.363094430 C5 C 0.516083680 0.742691630 0.356848840 C6 C 0.673777200 0.760838110 0.315182380 C7 C 0.844766200 0.880577920 0.234840310 C8 C 0.845026180 0.997014240 0.196540630 H1 H 0.221467070 0.746581800 0.427214760 H2 H 0.496867640 1.037603390 0.258546260 H3 H 0.215756220 1.005082210 0.333039150 H4 H 0.520014370 0.659951440 0.384573360 H5 H 0.802965260 0.693341450 0.309568300 H6 H 0.987670040 0.994427020 0.169094420 H7 H 0.846282390 1.083137850 0.222588570 H8 H 0.700721070 0.999522930 0.169287810 O3 O 0.239990500 0.612034110 0.476418100 O4 O 0.168515290 0.158539530 0.654555000 C9 C 0.099436610 0.446842770 0.533579850 C10 C -0.058154300 0.353404450 0.540434320 C11 C -0.033426770 0.257802440 0.580911320 C12 C 0.151661630 0.253996560 0.615343230 C13 C 0.310953830 0.346306870 0.608878550 C14 C 0.285039470 0.440796440 0.568015190 C15 C 0.083879690 0.548311920 0.489012550 C16 C -0.133430020 0.573468830 0.460930820 H9 H 0.284056290 0.177412990 0.681071650 H10 H -0.202308060 0.354865870 0.513956740 H11 H -0.154467870 0.185343050 0.586550910 H12 H 0.455091210 0.342874190 0.635546170 H13 H 0.408013450 0.511889330 0.561716280 H14 H -0.130321410 0.667540730 0.442068560 H15 H -0.265454100 0.566510090 0.492075470 H16 H -0.163534990 0.504854410 0.426376060 #END data_NPL2016_Tm_HACTPH12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.761 _cell_length_b 8.4933 _cell_length_c 11.6702 _cell_angle_alpha 90.0 _cell_angle_beta 93.8782 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214098710 0.172097850 0.961880940 C2 C 0.370376560 -0.160211840 1.156440250 C3 C 0.326110580 -0.293026240 1.089822300 C4 C 0.207831020 -0.125226390 0.937579000 C5 C 0.333212690 -0.011796990 1.113021100 C6 C 0.251905260 0.008658950 1.002899350 C7 C 0.244424070 -0.275112170 0.980241880 C8 C 0.138223910 0.195542520 0.839690210 O1 O 0.365541380 -0.436380070 1.136386670 O2 O 0.245596380 0.284834890 1.024110360 H1 H 0.209826120 -0.378201790 0.928698160 H2 H 0.231288720 0.159238010 0.778442070 H3 H 0.109128750 0.319987760 0.827281980 H4 H 0.144741260 -0.113776120 0.852387280 H5 H 0.020719180 0.126330410 0.822108340 H6 H 0.433097080 -0.176885240 1.241287260 H7 H 0.365753350 0.092518670 1.163225150 H8 H 0.319673540 -0.517523530 1.085369510 #END data_NPL2016_Tm_HADNOP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 -x,1/2+y,+z 4 +x,1/2-y,1/2+z _cell_length_a 17.9106 _cell_length_b 9.857 _cell_length_c 9.0931 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.985731600 0.535217580 0.615742120 S2 S 0.752095940 0.313588310 0.764207930 S3 S 0.515728310 0.644466150 0.580782280 S4 S 0.745530060 0.879124850 0.731278460 C1 C 0.928036930 0.402085900 0.698814420 C2 C 0.882016160 0.320471320 0.588730810 C3 C 0.826335110 0.224731710 0.663151780 C4 C 0.694430870 0.369598360 0.608868780 C5 C 0.637160310 0.474397750 0.659918030 C6 C 0.589637470 0.524225380 0.531247890 C7 C 0.571397700 0.782914870 0.658221980 C8 C 0.618802410 0.859351970 0.545999600 C9 C 0.672879640 0.959515350 0.618159680 C10 C 0.805349270 0.806593300 0.587457940 C11 C 0.861734590 0.709206160 0.656695670 C12 C 0.913357040 0.647174440 0.540954940 H1 H 0.892167950 0.446986880 0.782515640 H2 H 0.967952100 0.336495710 0.755419470 H3 H 0.851668830 0.388780930 0.515361390 H4 H 0.919597030 0.261431700 0.518556890 H5 H 0.800212350 0.157013770 0.583229420 H6 H 0.854116070 0.161161940 0.744968440 H7 H 0.666820770 0.281222650 0.560742690 H8 H 0.730832020 0.414257120 0.525452340 H9 H 0.600898410 0.430897830 0.744350040 H10 H 0.666724390 0.559471700 0.710389190 H11 H 0.624761850 0.568810510 0.445616710 H12 H 0.559627570 0.439685640 0.480740460 H13 H 0.606116670 0.743461170 0.746796630 H14 H 0.530423880 0.850893070 0.708215200 H15 H 0.582208120 0.914283560 0.470174050 H16 H 0.650435460 0.787648500 0.478713210 H17 H 0.700153210 1.023145390 0.535781580 H18 H 0.643336400 1.027141970 0.693536250 H19 H 0.833769540 0.889265670 0.530154770 H20 H 0.770422400 0.752426740 0.508351310 H21 H 0.831313390 0.629108630 0.714352410 H22 H 0.895350130 0.762305150 0.738895970 H23 H 0.881379100 0.592760990 0.457318940 H24 H 0.944757320 0.726425500 0.484062930 #END data_NPL2016_Tm_HADNOP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.855 _cell_length_b 7.7166 _cell_length_c 17.794 _cell_angle_alpha 90.0 _cell_angle_beta 97.5213 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.722735660 0.136852220 0.005810780 S2 S 1.188746170 0.010496500 0.247780910 S3 S 0.756529960 0.236506680 0.491036050 S4 S 0.664178500 0.571872680 0.254953700 C1 C 0.974894180 0.046770750 0.064744090 C2 C 0.922249300 -0.107375360 0.113451860 C3 C 1.125544370 -0.153593470 0.173174830 C4 C 0.956246570 -0.033168110 0.304986630 C5 C 0.951067240 0.109495680 0.364366060 C6 C 0.770574580 0.072828300 0.417078090 C7 C 0.695437360 0.434132380 0.434961540 C8 C 0.473676000 0.429704360 0.379347350 C9 C 0.456297620 0.581968300 0.323727780 C10 C 0.516804620 0.412516390 0.188996190 C11 C 0.674808090 0.351915950 0.132379440 C12 C 0.554600360 0.215803410 0.078689920 H1 H 1.060098330 0.149618860 0.099895420 H2 H 1.090973420 0.008412210 0.024369620 H3 H 0.771662330 -0.080075330 0.141847660 H4 H 0.876833940 -0.219761620 0.076999130 H5 H 1.097240090 -0.277380570 0.200266070 H6 H 1.284422110 -0.165878010 0.147511530 H7 H 0.985895240 -0.159939860 0.331932660 H8 H 0.792154820 -0.037432240 0.267848940 H9 H 1.120195890 0.121460860 0.398218280 H10 H 0.915122820 0.233283990 0.335343320 H11 H 0.599839110 0.055910530 0.384896400 H12 H 0.811132720 -0.046820640 0.448872700 H13 H 0.842173630 0.462713300 0.405072630 H14 H 0.687376660 0.535771070 0.477272270 H15 H 0.462721840 0.308653940 0.347238510 H16 H 0.325118160 0.431002480 0.410859440 H17 H 0.283737630 0.591153750 0.292151430 H18 H 0.490786480 0.704608960 0.353767220 H19 H 0.360850340 0.472497690 0.159714420 H20 H 0.466271010 0.302105850 0.221591270 H21 H 0.831805990 0.297982620 0.163674140 H22 H 0.726162640 0.461653110 0.099534090 H23 H 0.499599110 0.105699280 0.110556990 H24 H 0.399486350 0.269800400 0.046249070 #END data_NPL2016_Tm_HAKTAP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.9621 _cell_length_b 9.7067 _cell_length_c 15.6989 _cell_angle_alpha 90.0 _cell_angle_beta 92.6797 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.377432830 0.169431060 0.220790840 O2 O 0.337190560 0.332267800 0.122761050 O3 O 0.490392380 0.253522200 -0.018312790 O4 O 0.667367370 0.122681870 0.137332730 C1 C 0.308456650 0.205040350 0.157632010 C2 C 0.305253360 0.096204900 0.086566360 C3 C 0.396482120 0.083504470 0.045424980 C4 C 0.445174030 0.220100290 0.039869650 C5 C 0.431698440 0.313233210 0.116771040 C6 C 0.455938260 0.240888100 0.200974640 C7 C 0.543334040 0.168594230 0.226644460 C8 C 0.623929710 0.203773400 0.177161920 C9 C 0.638020160 0.356288760 0.186184780 C10 C 0.577911880 0.405630110 0.239507740 C11 C 0.516318290 0.298483400 0.272740860 C12 C 0.219907140 0.226797820 0.197490140 C13 C 0.205059170 0.178773100 0.279277310 C14 C 0.121830820 0.197040200 0.313896400 C15 C 0.053168580 0.262977850 0.266982950 C16 C 0.067912240 0.310773550 0.185103540 C17 C 0.150834960 0.292328190 0.150292660 C18 C 0.706483090 0.434436010 0.137231290 C19 C 0.690019510 0.408103300 0.040822500 C20 C 0.800705560 0.382188350 0.165790290 C21 C 0.700634080 0.589664670 0.154844980 C22 C 0.487865400 0.309095760 0.365500150 C23 C 0.566792650 0.364421860 0.422002680 C24 C 0.460858240 0.168431220 0.401327030 C25 C 0.408734300 0.410263540 0.367577520 H1 H 0.253605820 0.127991700 0.039148090 H2 H 0.284868770 -0.002515210 0.112767590 H3 H 0.440821260 0.017160020 0.084972110 H4 H 0.390519130 0.037402000 -0.017912030 H5 H 0.463220010 0.412627580 0.108695430 H6 H 0.537240170 0.066669790 0.253414450 H7 H 0.570053680 0.513278000 0.255382700 H8 H 0.258624570 0.127967480 0.315643900 H9 H 0.110829750 0.159844520 0.377647310 H10 H -0.011501530 0.277320770 0.294032520 H11 H 0.014830620 0.362739290 0.148403720 H12 H 0.162819230 0.331230230 0.087185050 H13 H 0.697130150 0.299158040 0.025937640 H14 H 0.738675770 0.466291310 0.005387470 H15 H 0.622892390 0.440004050 0.018790150 H16 H 0.813814930 0.398902890 0.234128280 H17 H 0.851510990 0.437550210 0.131422500 H18 H 0.807055220 0.272431340 0.152657620 H19 H 0.635464090 0.631337890 0.133467370 H20 H 0.751698620 0.644060440 0.120373950 H21 H 0.711815140 0.612673060 0.222712440 H22 H 0.585169020 0.469192020 0.404506140 H23 H 0.625878990 0.299090770 0.417272600 H24 H 0.548743810 0.366017200 0.488684060 H25 H 0.435135060 0.182490950 0.464792280 H26 H 0.518476860 0.099314080 0.407371920 H27 H 0.409033540 0.118851050 0.361223610 H28 H 0.386447500 0.421278760 0.432586550 H29 H 0.352228500 0.373991910 0.327275950 H30 H 0.427591810 0.512393920 0.345082130 #END data_NPL2016_Tm_HAKTAP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0696 _cell_length_b 6.5878 _cell_length_c 31.5752 _cell_angle_alpha 90.0 _cell_angle_beta 100.1914 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.213791080 0.392381210 0.160189500 O2 O 0.332135630 0.673354250 0.172231790 O3 O 0.605372150 0.451271880 0.201855410 O4 O 0.541404220 -0.016842430 0.154014410 C1 C 0.244108570 0.557829350 0.189820190 C2 C 0.304492210 0.475827240 0.234085380 C3 C 0.427615620 0.367274970 0.232901460 C4 C 0.495194140 0.446685790 0.198451060 C5 C 0.408691900 0.521138750 0.158334190 C6 C 0.315320600 0.358847340 0.139726720 C7 C 0.342320850 0.137337930 0.131346060 C8 C 0.473576690 0.088850960 0.128760800 C9 C 0.502938260 0.203256460 0.090713800 C10 C 0.402369220 0.307882590 0.072785330 C11 C 0.293093170 0.275711010 0.094073490 C12 C 0.133235250 0.688373300 0.191385140 C13 C 0.015124950 0.619004410 0.175273920 C14 C -0.086027390 0.741127810 0.177923900 C15 C -0.069642860 0.932579890 0.196680640 C16 C 0.048472890 1.002041450 0.212827690 C17 C 0.149554240 0.880222130 0.210351920 C18 C 0.629301070 0.206138310 0.078595830 C19 C 0.717496140 0.323172040 0.113523460 C20 C 0.675332660 -0.013522510 0.075489840 C21 C 0.625815710 0.311853940 0.035022120 C22 C 0.164510620 0.268001710 0.065870280 C23 C 0.173310600 0.165825640 0.022634480 C24 C 0.073256270 0.144878280 0.087048790 C25 C 0.118275460 0.487417270 0.057811250 H1 H 0.239960880 0.374666610 0.246016560 H2 H 0.319918800 0.605644050 0.255884190 H3 H 0.489101560 0.373178400 0.263925500 H4 H 0.411265780 0.206320350 0.225068520 H5 H 0.459612090 0.587194220 0.135381510 H6 H 0.287025630 0.026716720 0.144459810 H7 H 0.398717900 0.412975560 0.046265700 H8 H 0.002742960 0.470523700 0.160564990 H9 H -0.177614920 0.686432710 0.165231380 H10 H -0.148379880 1.027546740 0.198675170 H11 H 0.061853550 1.151415500 0.227272060 H12 H 0.241469390 0.935184220 0.222317980 H13 H 0.690478600 0.482368510 0.114451280 H14 H 0.810680530 0.317353640 0.106447880 H15 H 0.718465480 0.258740600 0.145359850 H16 H 0.680455870 -0.092500470 0.106044320 H17 H 0.766545300 -0.011929170 0.066707670 H18 H 0.613837470 -0.098286860 0.050758460 H19 H 0.562255320 0.235982560 0.009436560 H20 H 0.717077730 0.308675590 0.026338230 H21 H 0.598366480 0.470953590 0.036123290 H22 H 0.081701690 0.151817830 0.003126030 H23 H 0.212731390 0.013680160 0.027606110 H24 H 0.229605530 0.253077050 0.004059020 H25 H -0.016640260 0.145951280 0.066092730 H26 H 0.063172510 0.206827040 0.118172330 H27 H 0.102559870 -0.013294370 0.091512320 H28 H 0.179725800 0.575244150 0.041246460 H29 H 0.112063790 0.563707200 0.088004870 H30 H 0.027415230 0.488814990 0.037444700 #END data_NPL2016_Tm_HAVBIQ03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.0792 _cell_length_b 5.1345 _cell_length_c 12.238 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212968340 0.489977970 0.320959770 C2 C 0.133681790 0.801361480 0.371365100 C3 C 0.129920750 0.755955430 0.257536890 C4 C 0.268771690 0.287133950 0.326703390 C5 C 0.291474080 0.161557790 0.228947070 C6 C 0.344945740 -0.035559920 0.234625820 C7 C 0.375227460 -0.108504290 0.333900260 C8 C 0.353033870 0.013261790 0.430759870 C9 C 0.300313190 0.208276900 0.426244150 C10 C 0.089980270 0.986988200 0.423260190 C11 C 0.041611680 1.128227750 0.357672510 C12 C 0.037151650 1.084963730 0.244456020 C13 C 0.080937020 0.899455570 0.193083910 O1 O 0.265009890 0.225772370 0.130305670 N1 N 0.186535620 0.628092810 0.409234860 N2 N 0.179649100 0.562341380 0.229426880 H1 H 0.361503190 -0.127790510 0.158920420 H2 H 0.416446790 -0.261679280 0.336281340 H3 H 0.376599310 -0.044466620 0.508388160 H4 H 0.282969970 0.300548530 0.501742360 H5 H 0.093207060 1.020656660 0.510523460 H6 H 0.006555260 1.274777020 0.394734520 H7 H -0.001344920 1.199237710 0.196464650 H8 H 0.077747290 0.865463790 0.105900090 H9 H 0.225898690 0.358988520 0.141195820 H10 H 0.205474500 0.616356960 0.486327430 #END data_NPL2016_Tm_HAVBIQ05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.1842 _cell_length_b 4.9046 _cell_length_c 13.2859 _cell_angle_alpha 90.0 _cell_angle_beta 99.8924 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.218016440 0.048619420 0.576989600 N2 N 0.243093940 -0.031103210 0.744639420 O1 O 0.289400910 -0.221583650 0.449694910 C1 C 0.318986470 -0.298160450 0.632615060 C2 C 0.145570950 0.308009650 0.797536820 C3 C 0.364668140 -0.443107950 0.712960260 C4 C 0.170321210 0.216666510 0.623884860 C5 C 0.089957880 0.500175800 0.755035920 C6 C 0.260635750 -0.097778310 0.650319820 C7 C 0.430990050 -0.682139640 0.594714200 C8 C 0.185173610 0.168413100 0.730402770 C9 C 0.330563290 -0.348791940 0.531007160 C10 C 0.386931750 -0.542147290 0.513984750 C11 C 0.420154030 -0.633402310 0.695136830 C12 C 0.114332810 0.410576820 0.582671610 C13 C 0.074642800 0.550635660 0.649342140 H1 H 0.265457790 -0.121188430 0.811331910 H2 H 0.253972720 -0.087863760 0.475180230 H3 H 0.157266610 0.269833230 0.879060770 H4 H 0.356844050 -0.405323690 0.791040110 H5 H 0.057757910 0.613570350 0.804564110 H6 H 0.474286000 -0.830608210 0.579672040 H7 H 0.394608410 -0.577368310 0.435838020 H8 H 0.454750100 -0.742692740 0.758214510 H9 H 0.102742440 0.448651990 0.501195970 H10 H 0.030869150 0.702252950 0.619483740 #END data_NPL2016_Tm_HEPJOC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.6857 _cell_length_b 8.0027 _cell_length_c 40.2296 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.692386560 0.071162820 0.062474780 C1 C 0.186047780 -0.354945570 -0.166944310 C2 C 0.319931180 -0.258530010 -0.192959960 C3 C 0.425088850 -0.093011510 -0.180280650 C4 C 0.556540220 -0.126670350 -0.147451210 C5 C 0.409183710 -0.218662900 -0.122218950 C6 C 0.237525930 -0.325941740 -0.132727030 C7 C 0.021640160 -0.472250980 -0.176476740 C8 C -0.030166560 -0.501579910 -0.210571610 C9 C -0.104786270 -0.569162560 -0.152771160 C10 C 0.598160960 -0.025064760 -0.206181130 C11 C 0.228137360 0.035575060 -0.174574830 C12 C 0.439412340 -0.191256310 -0.087111640 C13 C 0.604975490 -0.092933340 -0.072876220 C14 C 0.625003140 -0.050612840 -0.037907790 C15 C 0.818321210 0.043528830 -0.027066330 C16 C 0.848488080 0.087366380 0.006097290 C17 C 0.681353930 0.037141270 0.029526750 C18 C 0.486091140 -0.057007730 0.019210230 C19 C 0.458881780 -0.099785440 -0.013743230 C20 C 0.877140540 0.175641530 0.074181050 N1 N -0.072319130 -0.525448470 -0.238296800 N2 N -0.207457690 -0.647869400 -0.133526910 H1 H 0.208017090 -0.235997330 -0.214576140 H2 H 0.463381520 -0.339165280 -0.201737440 H3 H 0.714868380 -0.200812710 -0.152608610 H4 H 0.617287630 -0.007829180 -0.137244260 H5 H 0.132338730 -0.391093160 -0.114352540 H6 H 0.678846120 0.091140970 -0.197536160 H7 H 0.508662370 0.001115620 -0.229665610 H8 H 0.739060220 -0.114716400 -0.211147780 H9 H 0.301220830 0.154116610 -0.165854090 H10 H 0.100925430 -0.007560960 -0.156154930 H11 H 0.133513260 0.059672770 -0.197736730 H12 H 0.313384990 -0.255275440 -0.071330950 H13 H 0.735820580 -0.034601600 -0.088746690 H14 H 0.948896330 0.082973340 -0.045090810 H15 H 1.000636420 0.159670880 0.013351680 H16 H 0.358573780 -0.094007010 0.037791030 H17 H 0.305573890 -0.171228180 -0.021009260 H18 H 0.846363210 0.190914200 0.100697830 H19 H 0.872970330 0.298014500 0.062027040 H20 H 1.049352390 0.117609540 0.070283750 #END data_NPL2016_Tm_HEPJOC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4601 _cell_length_b 12.3935 _cell_length_c 15.2321 _cell_angle_alpha 90.0 _cell_angle_beta 95.3339 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.452753150 0.032908690 0.167208100 C1 C 0.927260090 0.717199330 -0.043763960 C2 C 0.873017380 0.737756130 -0.138277140 C3 C 0.825352990 0.634318460 -0.188726050 C4 C 0.721203780 0.572025760 -0.135570310 C5 C 0.774148540 0.557261820 -0.039790490 C6 C 0.871497900 0.627252850 0.000260610 C7 C 1.024548300 0.786214010 -0.000476900 C8 C 1.075868480 0.878459430 -0.043158370 C9 C 1.085472990 0.764863120 0.086833610 C10 C 0.751178570 0.665534080 -0.278941790 C11 C 0.955358820 0.563671670 -0.202079030 C12 C 0.723651710 0.469624660 0.010968560 C13 C 0.633197770 0.390893050 -0.020004170 C14 C 0.587909610 0.298387240 0.028756980 C15 C 0.477555260 0.233103480 -0.009118500 C16 C 0.428282530 0.144153740 0.034551200 C17 C 0.490178280 0.118200820 0.118782040 C18 C 0.601357010 0.182197800 0.157809710 C19 C 0.648909290 0.270215620 0.113733860 C20 C 0.337129790 -0.032681920 0.132901870 N1 N 1.117595360 0.953462220 -0.077846370 N2 N 1.134931860 0.747514430 0.157712640 H1 H 0.952875910 0.780169720 -0.172515680 H2 H 0.781953290 0.792744620 -0.138285370 H3 H 0.619458430 0.615115030 -0.138670400 H4 H 0.698850420 0.493712820 -0.166767510 H5 H 0.907274160 0.615367040 0.069296100 H6 H 0.717758540 0.593634380 -0.317006420 H7 H 0.822814580 0.711357480 -0.317247490 H8 H 0.657292880 0.715189520 -0.271993460 H9 H 0.924016670 0.493096700 -0.242348290 H10 H 1.008241440 0.535482400 -0.139529200 H11 H 1.032777280 0.609103460 -0.236249230 H12 H 0.766673620 0.467318390 0.079557400 H13 H 0.587594130 0.395201690 -0.088007890 H14 H 0.428711510 0.252706160 -0.074426510 H15 H 0.342432900 0.096432770 0.002963770 H16 H 0.648555430 0.159997730 0.222774020 H17 H 0.735817970 0.317374050 0.145053850 H18 H 0.331747130 -0.098804280 0.179447760 H19 H 0.355539550 -0.065879560 0.068332950 H20 H 0.237369740 0.012648470 0.127628340 #END data_NPL2016_Tm_HEYHUO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.9088 _cell_length_b 8.6021 _cell_length_c 10.5404 _cell_angle_alpha 90.0 _cell_angle_beta 104.8133 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472732270 0.464381320 0.867168390 C2 C 0.143480650 0.466786980 0.680353710 C3 C 0.223366560 0.621532270 0.730773840 C4 C 0.215110600 0.329356010 0.721778630 C5 C 0.389058920 0.316135830 0.815083000 C6 C 0.397246240 0.601637390 0.830294120 C7 C -0.195382420 0.827306880 0.756628430 C8 C 0.333706500 0.905501490 0.419856020 C9 C 0.342204320 0.968795690 0.543119360 C10 C -0.068366790 0.757098980 0.706154200 C11 C 0.089167480 0.706180640 0.789586980 C12 C 0.261939720 0.720046580 0.618678360 C13 C 0.253090910 0.657769340 0.495033620 C14 C 0.305890440 0.876970560 0.641331180 C15 C 0.115363660 0.724691250 0.924632660 C16 C 0.288885230 0.749962910 0.396206720 C17 C -0.167286450 0.847260490 0.891712840 C18 C -0.011714070 0.795733030 0.975378190 O1 O 0.459081740 0.190627130 0.847134060 H1 H 0.600259750 0.455413490 0.935976830 H2 H 0.016716340 0.472288810 0.609995970 H3 H 0.151097020 0.220720710 0.685804240 H4 H 0.463563770 0.708513340 0.868982840 H5 H -0.316339290 0.866747740 0.690540140 H6 H 0.361386770 0.977155780 0.343029690 H7 H 0.376175440 1.090111590 0.562463050 H8 H -0.089965190 0.744355390 0.600906910 H9 H 0.220568230 0.536325030 0.475763030 H10 H 0.309141730 0.927956110 0.735966940 H11 H 0.234639550 0.682569350 0.990927000 H12 H 0.281511540 0.699553400 0.300702550 H13 H -0.266116080 0.902325690 0.931151270 H14 H 0.011215540 0.810003250 1.080581700 #END data_NPL2016_Tm_HEYHUO03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 11.0288 _cell_length_b 17.7921 _cell_length_c 28.7986 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.654082140 0.283877170 0.165199260 C1 C 0.555207250 0.255789930 0.173126630 C2 C 0.494284630 0.205690660 0.139514020 C3 C 0.390045260 0.171020180 0.149420480 C4 C 0.323079310 0.179425510 0.194891070 C5 C 0.383496890 0.236402070 0.226318220 C6 C 0.488152740 0.270693270 0.216539750 C7 C 0.320739920 0.105457760 0.222669860 C8 C 0.241445840 0.097690720 0.260320840 C9 C 0.241325640 0.032602880 0.287004120 C10 C 0.320677710 -0.025980110 0.276540920 C11 C 0.400355860 -0.018537510 0.239408000 C12 C 0.400643750 0.046858230 0.212749830 C13 C 0.194939690 0.206940450 0.181159430 C14 C 0.098060400 0.157175980 0.175648680 C15 C -0.014935620 0.183127350 0.161164670 C16 C -0.032804540 0.259145900 0.152054010 C17 C 0.063533950 0.309055060 0.157205240 C18 C 0.176478940 0.283075290 0.171533530 H1 H 0.539288930 0.198634720 0.106333400 H2 H 0.347255250 0.134249290 0.124192450 H3 H 0.336874850 0.247427530 0.258790160 H4 H 0.529949710 0.310039430 0.240410470 H5 H 0.178804320 0.142655590 0.268559940 H6 H 0.179132420 0.027575190 0.315979590 H7 H 0.320423430 -0.076821160 0.297258330 H8 H 0.462859380 -0.063556880 0.231056030 H9 H 0.464125970 0.052347490 0.184285690 H10 H 0.110574870 0.097918360 0.182608840 H11 H -0.089102370 0.143695720 0.157106840 H12 H -0.120891760 0.279307880 0.140972000 H13 H 0.050924570 0.368345890 0.150044200 H14 H 0.251208660 0.322158200 0.175149130 O2 O 0.569023000 0.005617320 0.102018940 C19 C 0.614016090 0.045876850 0.072320440 C20 C 0.541771500 0.078326060 0.034097340 C21 C 0.592008490 0.119632630 0.000515380 C22 C 0.723931680 0.142394810 -0.000619120 C23 C 0.793011180 0.109808450 0.040000570 C24 C 0.744117880 0.065362620 0.072325080 C25 C 0.787586210 0.112410220 -0.044739670 C26 C 0.729074450 0.065748720 -0.076524590 C27 C 0.788765260 0.041225330 -0.116453030 C28 C 0.907426110 0.063407920 -0.125196230 C29 C 0.966269750 0.110601930 -0.093783850 C30 C 0.906604810 0.135103900 -0.054103270 C31 C 0.727075590 0.229046950 -0.000556680 C32 C 0.688828640 0.268209360 -0.040042070 C33 C 0.685155620 0.346272260 -0.040221370 C34 C 0.719354280 0.386530640 -0.000802060 C35 C 0.756528720 0.347980120 0.038715560 C36 C 0.759656260 0.269642300 0.038931420 H15 H 0.445760250 0.065281030 0.034313170 H16 H 0.536195390 0.142120440 -0.027229360 H17 H 0.888953040 0.123077420 0.041239030 H18 H 0.797824240 0.041512250 0.100197630 H19 H 0.637168490 0.047215070 -0.069983450 H20 H 0.741902760 0.004768620 -0.140682480 H21 H 0.953726990 0.044413350 -0.156238820 H22 H 1.058504630 0.128708700 -0.100388820 H23 H 0.952099860 0.173334910 -0.030544870 H24 H 0.664056550 0.237328970 -0.071067020 H25 H 0.655847200 0.375764370 -0.071180120 H26 H 0.716839820 0.447415430 -0.000958960 H27 H 0.782826020 0.378692530 0.069618500 H28 H 0.786725790 0.240196960 0.070163190 #END data_NPL2016_Tm_HIBXOF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 4.6949 _cell_length_b 16.7721 _cell_length_c 12.8417 _cell_angle_alpha 90.0 _cell_angle_beta 97.803 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.992288300 0.237139250 0.228153780 C1 C 0.682053310 0.218168020 0.064427650 C2 C 1.020343930 0.333453030 0.090572630 C3 C 0.783133630 0.193376940 0.167667850 C4 C 0.797281690 0.290593520 0.019829900 C5 C 1.111837140 0.305471170 0.193123120 C6 C 0.670121950 0.124212270 0.208372060 C7 C 1.324326490 0.347363540 0.259008120 C8 C 0.469162260 0.172985850 0.003881170 C9 C 1.144126290 0.403047750 0.056044390 C10 C 1.352974290 0.444157770 0.120878770 C11 C 0.358272960 0.105018310 0.043984090 C12 C 0.460413550 0.080861790 0.146904870 C13 C 1.442495460 0.415789880 0.222868300 O1 O 0.713526300 0.313559990 -0.069718760 H1 H 0.396628700 0.193789290 -0.075099470 H2 H 1.394269400 0.325649350 0.337926050 H3 H 0.193911920 0.070523760 -0.003371180 H4 H 1.606227890 0.447700810 0.274233460 H5 H 1.447281700 0.497844170 0.093509250 H6 H 1.068638970 0.422798770 -0.023184850 H7 H 0.374531350 0.027607100 0.178953890 H8 H 0.748495350 0.105306860 0.287911350 H9 H 1.060225520 0.218437890 0.301932670 #END data_NPL2016_Tm_HIBXOF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 4.8127 _cell_length_b 9.0361 _cell_length_c 12.4936 _cell_angle_alpha 108.2787 _cell_angle_beta 92.5826 _cell_angle_gamma 99.0709 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165661090 0.533740840 0.726359750 C2 C 0.046770320 0.388811850 0.642769460 C3 C 0.331642720 0.245939100 0.725735430 C4 C 0.458098580 0.386732110 0.811865000 C5 C 0.380514190 0.540278390 0.816714470 C6 C 0.660674420 0.379636800 0.893536290 C7 C -0.157337390 0.385567780 0.557591730 C8 C -0.240552020 0.524625480 0.556309710 C9 C 0.076996030 0.672927510 0.722956180 C10 C 0.737130190 0.237384530 0.890469670 C11 C 0.409680470 0.101297780 0.722686810 C12 C -0.123696560 0.669575560 0.639198370 C13 C 0.610066300 0.097898420 0.804268770 N1 N 0.131812030 0.251054860 0.645063470 O1 O 0.487247640 0.664586020 0.890583210 H1 H 0.047400610 0.149590860 0.582943870 H2 H 0.753498590 0.490072410 0.958478750 H3 H -0.248380910 0.273738530 0.493360360 H4 H -0.398086880 0.521016680 0.490309300 H5 H 0.172643050 0.782129320 0.788540950 H6 H 0.893798700 0.233118680 0.953906120 H7 H 0.311789700 -0.006860430 0.656230640 H8 H -0.190779480 0.777677350 0.637255640 H9 H 0.668966860 -0.014169290 0.801256650 C14 C 0.969530870 0.987941670 0.280770050 C15 C 0.896446720 0.919387490 0.163006770 C16 C 0.516135580 0.728252700 0.190727930 C17 C 0.578015100 0.791538910 0.309285770 C18 C 0.811502370 0.926737080 0.361257170 C19 C 0.414545430 0.724130090 0.378078420 C20 C 1.050090280 0.979699420 0.088073330 C21 C 1.272075760 1.106061600 0.130311330 C22 C 1.195699400 1.116091470 0.321176450 C23 C 0.195467660 0.597392110 0.331305750 C24 C 0.293229040 0.599284510 0.143249770 C25 C 1.346514220 1.175282180 0.247432310 C26 C 0.135745580 0.535212230 0.213132080 N2 N 0.674666330 0.793389140 0.122039960 O2 O 0.870185690 0.984127990 0.464086520 H10 H 0.628853720 0.745046120 0.037435520 H11 H 0.467978680 0.775740140 0.468797620 H12 H 0.993198520 0.926575530 -0.002554120 H13 H 1.389374660 1.151804520 0.071903030 H14 H 1.245922490 1.165895450 0.412138910 H15 H 0.070460800 0.546140950 0.385131310 H16 H 0.246211520 0.550885920 0.051913910 H17 H 1.520856390 1.274257250 0.279440460 H18 H -0.035741560 0.435768540 0.175772820 #END data_NPL2016_Tm_HIHKUE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.6165 _cell_length_b 12.7892 _cell_length_c 17.9292 _cell_angle_alpha 90.0 _cell_angle_beta 93.932 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.187425260 0.506079060 0.523575690 O2 O 0.166727320 0.446463660 0.405798050 C1 C 0.484067050 0.766781550 0.405226000 C2 C 0.502068650 0.708603060 0.470943490 C3 C 0.409256700 0.628778050 0.484677540 C4 C 0.297854960 0.603766400 0.433198450 C5 C 0.059683370 0.593889600 0.285105980 C6 C -0.023131190 0.611907060 0.219593890 C7 C 0.007879020 0.692174960 0.170692300 C8 C 0.123450430 0.756105560 0.186835760 C9 C 0.334401900 0.797687340 0.281100700 C10 C 0.373962860 0.743288570 0.354108060 C11 C 0.280264110 0.660924240 0.366135670 C12 C 0.175230830 0.658096380 0.301968650 C13 C 0.206086820 0.738901710 0.252136710 C14 C 0.211325580 0.511534790 0.450009580 H1 H 0.140757470 0.440319660 0.531440060 H2 H 0.555196710 0.829914100 0.394309610 H3 H 0.587750640 0.725641070 0.511520290 H4 H 0.421937510 0.584419570 0.536060010 H5 H 0.036186160 0.529949510 0.321384560 H6 H -0.112686030 0.562185220 0.206273350 H7 H -0.057780890 0.704584720 0.119882960 H8 H 0.148245460 0.818415300 0.148908140 H9 H 0.417851200 0.792850560 0.242585780 H10 H 0.313208290 0.880900980 0.289358780 O3 O 0.487867150 0.769699060 0.071329000 O4 O 0.443946860 0.821314740 -0.047123330 C15 C 0.725729960 0.481000530 -0.052115820 C16 C 0.750633120 0.535194820 0.014918930 C17 C 0.670884850 0.622386010 0.029388070 C18 C 0.565927200 0.658980570 -0.022395420 C19 C 0.331835280 0.690310550 -0.172143400 C20 C 0.248663320 0.679933440 -0.238407790 C21 C 0.269892920 0.598809630 -0.288399090 C22 C 0.375788580 0.526143630 -0.272465180 C23 C 0.576864300 0.466373430 -0.177642020 C24 C 0.621721300 0.515500610 -0.103469140 C25 C 0.540549120 0.605056750 -0.090610480 C26 C 0.437969420 0.617497090 -0.155464290 C27 C 0.458603470 0.535698150 -0.206402620 C28 C 0.493273090 0.757003530 -0.003576070 H11 H 0.442144580 0.835914410 0.078793280 H12 H 0.786670610 0.412320840 -0.063898260 H13 H 0.831519300 0.509469660 0.055844950 H14 H 0.689312370 0.664087880 0.081572270 H15 H 0.316033560 0.754722900 -0.134911570 H16 H 0.166509670 0.736410850 -0.251406120 H17 H 0.204176050 0.592449760 -0.339784890 H18 H 0.393021140 0.462922220 -0.311091570 H19 H 0.543619620 0.385144980 -0.171130630 H20 H 0.661871010 0.465450300 -0.215335130 #END data_NPL2016_Tm_HIHKUE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.3656 _cell_length_b 5.9127 _cell_length_c 18.3668 _cell_angle_alpha 90.0 _cell_angle_beta 96.9614 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.337892010 0.643733170 0.477472500 O2 O 0.506738970 0.698471000 0.562930740 C1 C 0.171336240 1.332444430 0.585266890 C2 C 0.139275780 1.204695710 0.521928820 C3 C 0.214683590 1.019059560 0.508646570 C4 C 0.324142470 0.954795810 0.557070060 C5 C 0.559972000 0.911886340 0.704957540 C6 C 0.639328770 0.938886990 0.771174450 C7 C 0.619880560 1.115753600 0.818884180 C8 C 0.519162640 1.269314670 0.800684090 C9 C 0.325307710 1.386094570 0.705311740 C10 C 0.277899880 1.270853540 0.633981560 C11 C 0.356918030 1.082407560 0.621919640 C12 C 0.458393570 1.064951780 0.686051870 C13 C 0.439457570 1.242934370 0.734973080 C14 C 0.400124530 0.757926250 0.535601050 H1 H 0.395842350 0.526221030 0.464554290 H2 H 0.113408870 1.478207120 0.596574010 H3 H 0.056043690 1.249347590 0.483107680 H4 H 0.190029830 0.920135090 0.459510810 H5 H 0.577166230 0.776196360 0.668278150 H6 H 0.717915420 0.820050370 0.785582700 H7 H 0.683064990 1.133824130 0.870073450 H8 H 0.503036190 1.407304500 0.837436540 H9 H 0.250136150 1.390353750 0.742394040 H10 H 0.353493660 1.561776280 0.696635500 #END data_NPL2016_Tm_HIHROF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.0583 _cell_length_b 8.2749 _cell_length_c 13.2852 _cell_angle_alpha 84.1593 _cell_angle_beta 108.869 _cell_angle_gamma 121.6743 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.268873050 0.722385350 0.824191260 S2 S 0.477718250 0.973794590 0.769930040 S3 S 0.666106270 0.909518150 0.723912830 O1 O 0.016148580 0.423503790 0.890287080 O2 O 0.060775250 0.268683930 1.028032040 O3 O 0.906727330 0.863882730 0.661392700 O4 O 0.889148400 0.788473370 0.505114160 N1 N 0.122231880 0.407337200 0.976623590 N2 N 0.814598320 0.808708630 0.565998780 C1 C 0.334253860 0.566737720 1.019029410 C2 C 0.419701950 0.718151280 0.956712510 C3 C 0.624756850 0.862656330 1.003531500 C4 C 0.737016020 0.855739130 1.106272630 C5 C 0.649079610 0.703923690 1.166408650 C6 C 0.446860850 0.558799940 1.122085420 C7 C 0.602491350 0.765157900 0.524979140 C8 C 0.517002270 0.804018320 0.589398260 C9 C 0.312437450 0.755951820 0.543354210 C10 C 0.200649320 0.674191450 0.439318870 C11 C 0.288930080 0.637491630 0.376903810 C12 C 0.490982420 0.683814020 0.420246310 H1 H 0.696179440 0.982342390 0.958930600 H2 H 0.895265100 0.970758210 1.139562240 H3 H 0.737215530 0.698940120 1.246493740 H4 H 0.371371520 0.437123870 1.164686640 H5 H 0.240955410 0.784504590 0.589527560 H6 H 0.042461410 0.638649600 0.406897680 H7 H 0.201232740 0.573540880 0.295801630 H8 H 0.567377900 0.659093430 0.375515480 #END data_NPL2016_Tm_HIHROF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 13.2777 _cell_length_b 12.2997 _cell_length_c 4.4111 _cell_angle_alpha 89.9077 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.627637800 0.480171170 0.594688280 S2 S 0.374064840 0.518653880 0.591783710 S3 S 0.500531440 0.499907740 0.879406440 O1 O 0.781435990 0.456048270 0.260213430 O2 O 0.830423750 0.324596050 -0.031424990 O3 O 0.219770620 0.542004140 0.258012270 O4 O 0.169980970 0.673452320 -0.033600930 N1 N 0.773151420 0.363602730 0.155657840 N2 N 0.227354960 0.634722000 0.153978910 C1 C 0.689053770 0.297935100 0.266655150 C2 C 0.618161300 0.341629300 0.470070760 C3 C 0.540776980 0.272241420 0.565142160 C4 C 0.534674680 0.165936000 0.462235620 C5 C 0.605570330 0.124613610 0.259495540 C6 C 0.683013950 0.191236630 0.162117070 C7 C 0.310738510 0.701067580 0.266273740 C8 C 0.382441250 0.657459810 0.467628970 C9 C 0.459545340 0.727276170 0.561780730 C10 C 0.464576320 0.833923780 0.460157890 C11 C 0.392811590 0.875208110 0.259774550 C12 C 0.315716320 0.808110580 0.163009140 H1 H 0.485154940 0.302031160 0.723021550 H2 H 0.473570410 0.114946560 0.541753920 H3 H 0.600432430 0.041709760 0.179170100 H4 H 0.740070850 0.163536790 0.005579380 H5 H 0.515819670 0.697563540 0.717947480 H6 H 0.525522170 0.885203230 0.538868260 H7 H 0.397071680 0.958394360 0.180518530 H8 H 0.258177030 0.835671320 0.007636070 #END data_NPL2016_Tm_HIMWIJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 7.1928 _cell_length_b 14.9402 _cell_length_c 25.6585 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.725384630 0.670410790 0.468095270 C2 C 0.764475120 0.580924500 0.454914270 C3 C 0.751857500 0.514350250 0.492254480 C4 C 0.699087710 0.534807210 0.543819280 C5 C 0.659052480 0.624175630 0.556134250 C6 C 0.672320730 0.691088150 0.518773930 C7 C 0.689047250 0.462102660 0.581551350 C8 C 0.665220270 0.469366330 0.633439790 C9 C 0.647692480 0.395407250 0.670152920 C10 C 0.619634560 0.305998970 0.654541880 C11 C 0.605087140 0.237815120 0.690768500 C12 C 0.617097970 0.258442980 0.743610860 C13 C 0.642447880 0.345923430 0.760660810 C14 C 0.657182490 0.413504400 0.723923810 C15 C 0.836665610 0.480718430 0.384923090 N1 N 0.600873750 0.186204090 0.782188330 O1 O 0.580384630 0.109714340 0.765891110 O2 O 0.608988870 0.206652730 0.828387520 O3 O 0.736809950 0.735519760 0.431525720 O4 O 0.816660910 0.569594180 0.403956990 H1 H 0.782820730 0.445584480 0.482233580 H2 H 0.614941610 0.641862300 0.595121370 H3 H 0.640727980 0.760136980 0.528036690 H4 H 0.703353120 0.395583610 0.564876160 H5 H 0.659522790 0.535530530 0.650871170 H6 H 0.606725620 0.289859270 0.613583070 H7 H 0.583289030 0.169078320 0.679170260 H8 H 0.650188200 0.359382290 0.801981260 H9 H 0.677452730 0.481918230 0.736777590 H10 H 0.778672080 0.708513910 0.399365170 H11 H 0.707547290 0.442829190 0.389784560 H12 H 0.869039170 0.486891730 0.343653710 H13 H 0.950473750 0.445848140 0.404684920 #END data_NPL2016_Tm_HIMWIJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4539 _cell_length_b 7.1095 _cell_length_c 17.5235 _cell_angle_alpha 90.0 _cell_angle_beta 96.5037 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181683830 1.146054430 0.313010030 C2 C 0.204985870 0.961742030 0.310140210 C3 C 0.170785790 0.825446090 0.267296150 C4 C 0.111850820 0.867598060 0.227131750 C5 C 0.089405670 1.052558650 0.230482530 C6 C 0.123843120 1.189945550 0.272654900 C7 C 0.077298820 0.717539840 0.184393800 C8 C 0.017525500 0.723537560 0.151352400 C9 C -0.017150480 0.569646950 0.111329730 C10 C 0.010646950 0.397740410 0.093735330 C11 C -0.024487020 0.255027010 0.056499150 C12 C -0.088435990 0.282950600 0.035720410 C13 C -0.117515290 0.451265770 0.051115960 C14 C -0.081778690 0.592669130 0.088772730 C15 C 0.277075600 0.759626610 0.385686060 N1 N -0.125709710 0.132192600 -0.004501130 O1 O -0.100007380 -0.019901210 -0.011339090 O2 O -0.180416610 0.166922540 -0.028329410 O3 O 0.215921430 1.280680100 0.352998650 O4 O 0.263611250 0.937205680 0.349625020 H1 H 0.189083920 0.683917550 0.264741210 H2 H 0.044732640 1.090492180 0.199286410 H3 H 0.106768980 1.332883180 0.275126490 H4 H 0.103272440 0.586917380 0.181806220 H5 H -0.009411900 0.851516040 0.155937850 H6 H 0.060441150 0.375973210 0.108841840 H7 H -0.003606350 0.122580890 0.042948570 H8 H -0.167103880 0.468435870 0.033488850 H9 H -0.104034730 0.724155410 0.101400800 H10 H 0.252236660 1.220658460 0.380474860 H11 H 0.275411760 0.645545250 0.343664110 H12 H 0.324392390 0.770373450 0.415163080 H13 H 0.243790670 0.729441180 0.427048520 #END data_NPL2016_Tm_HIWJIG # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 16.0388 _cell_length_b 6.0723 _cell_length_c 5.109 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.542077490 0.313196670 0.478640550 N2 N 0.576044180 0.410996870 0.267314500 N3 N 0.688143700 -0.109223540 0.298416040 C1 C 0.632212030 0.266920220 0.182103180 C2 C 0.634692530 0.074943260 0.339121880 C3 C 0.575279050 0.112135540 0.531049040 H1 H 0.495362610 0.388923170 0.574484240 H2 H 0.669481810 0.302336200 0.011304580 H3 H 0.554810180 0.012779940 0.693784390 H4 H 0.737805830 -0.108054230 0.421383430 H5 H 0.656888260 -0.252067450 0.328777840 #END data_NPL2016_Tm_HIWJIG01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.235 _cell_length_b 6.0861 _cell_length_c 7.9692 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.232888280 0.554634530 0.401234760 N2 N 0.156487370 0.391161750 0.470947230 N3 N 0.023531860 0.882059190 0.682834840 C1 C 0.068578440 0.491856930 0.578890210 C2 C 0.090517590 0.722347360 0.580489090 C3 C 0.199475740 0.756790670 0.464199040 H1 H 0.310871430 0.519193900 0.317365330 H2 H -0.006946290 0.396957030 0.652826660 H3 H 0.253453400 0.904567710 0.423861250 H4 H -0.046906180 0.812738610 0.764349130 H5 H -0.028904910 0.997763470 0.614685340 #END data_NPL2016_Tm_HODWED # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.2994 _cell_length_b 18.2034 _cell_length_c 14.0839 _cell_angle_alpha 90.0 _cell_angle_beta 93.2954 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.989368680 0.191987360 0.771257810 C2 C 0.776075130 0.236559390 0.771948660 C3 C 0.722923700 0.272133140 0.855943300 C4 C 0.881162420 0.262700510 0.937587820 C5 C 1.095028430 0.218257770 0.935500930 C6 C 1.150408320 0.182365420 0.852005160 C7 C 0.996804440 0.001023680 0.736958240 C8 C 0.908195890 -0.007942830 0.828529340 C9 C 1.008570500 -0.064836190 0.885363510 C10 C 1.192408180 -0.111280300 0.852429150 C11 C 1.273478730 -0.102544310 0.761021520 C12 C 1.175781340 -0.047025300 0.701160710 C13 C 0.700180690 0.039598330 0.864070560 C14 C 1.259395570 -0.040512520 0.601119780 N1 N 0.898932390 0.059255020 0.677131850 O1 O 1.317467230 0.124423430 0.669006430 O2 O 0.913737100 0.176855780 0.586741190 S1 S 1.047936600 0.140236050 0.666599160 H1 H 0.657680940 0.243716740 0.707408390 H2 H 0.558590140 0.307414890 0.857557570 H3 H 0.838636030 0.290477490 1.002811570 H4 H 1.218751200 0.211525200 0.998842040 H5 H 1.315713570 0.147819140 0.848475860 H6 H 0.940998240 -0.072599700 0.955884430 H7 H 1.270361690 -0.154855670 0.897632420 H8 H 1.413685770 -0.139614170 0.734825290 H9 H 0.536183280 0.041640940 0.813198690 H10 H 0.761310400 0.096099660 0.876830230 H11 H 0.635795700 0.017716500 0.930576290 H12 H 1.321818980 0.014903600 0.585606270 H13 H 1.101837720 -0.053147380 0.550019810 H14 H 1.412495930 -0.078955230 0.589597980 H15 H 0.708985830 0.065660780 0.671771150 #END data_NPL2016_Tm_HODWED02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6647 _cell_length_b 24.6118 _cell_length_c 8.1503 _cell_angle_alpha 90.0 _cell_angle_beta 115.1215 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.372784430 0.571677290 0.087909110 O1 O 0.293155220 0.517822120 0.026245090 O2 O 0.253056810 0.619141510 0.070406580 N1 N 0.509511140 0.585436560 -0.023131310 C1 C 0.539630310 0.565613670 0.321571710 C2 C 0.575420670 0.639072730 -0.034851420 C3 C 0.768260480 0.653302430 0.073700040 C4 C 0.650142260 0.518570910 0.379612600 C5 C 0.447686670 0.675289240 -0.162825980 C6 C 0.830097560 0.705376580 0.056364630 C7 C 0.515092490 0.727306570 -0.173479320 C8 C 0.568823110 0.610162810 0.435301270 C9 C 0.711522350 0.607223940 0.612094170 C10 C 0.907465840 0.613489320 0.205099690 C11 C 0.823418760 0.560507430 0.672116120 C12 C 0.703844240 0.742451990 -0.064844960 C13 C 0.245184670 0.659130520 -0.288077030 C14 C 0.792221700 0.516166690 0.556351160 H1 H 0.622006160 0.484277580 0.288685460 H2 H 0.978430110 0.716806810 0.139112950 H3 H 0.417973920 0.755838430 -0.270855500 H4 H 0.480456610 0.646028850 0.384902670 H5 H 0.735362490 0.641471420 0.702599800 H6 H 1.051510820 0.631079410 0.268624700 H7 H 0.918541960 0.575929260 0.137969800 H8 H 0.864724680 0.602097820 0.312148040 H9 H 0.934599140 0.558469600 0.809641850 H10 H 0.753466960 0.782920540 -0.076149990 H11 H 0.240613000 0.617129720 -0.332801190 H12 H 0.189427690 0.685604460 -0.406695100 H13 H 0.150117310 0.661718720 -0.219726290 H14 H 0.878377370 0.479721950 0.603960490 H15 H 0.600715050 0.554564830 -0.012737920 #END data_NPL2016_Tm_HOFLOE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2663 _cell_length_b 23.7386 _cell_length_c 6.8493 _cell_angle_alpha 90.0 _cell_angle_beta 112.8559 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.497913710 0.675436710 0.919144870 O2 O 0.348422760 0.551327570 1.485509430 O3 O 0.323163800 0.626098160 1.268050090 N1 N 0.560806180 0.585630460 1.148716880 N2 N 0.516286080 0.557037970 1.291449390 C1 C 0.624146770 0.656267680 0.858781710 C2 C 0.661735220 0.688883950 0.711214590 C3 C 0.788760730 0.672311940 0.638148640 C4 C 0.882095870 0.622384480 0.711037100 C5 C 0.846457970 0.589864670 0.857474520 C6 C 0.718822380 0.605415500 0.935995280 C7 C 0.685742050 0.569723840 1.092399160 C8 C 0.798053920 0.518205690 1.177417770 C9 C 0.389341080 0.576700340 1.358525320 C10 C 0.199210640 0.652385400 1.341855150 C11 C 0.149505750 0.708477430 1.229271870 H1 H 0.485076010 0.648094790 1.020746040 H2 H 0.572209910 0.519975370 1.355330760 H3 H 0.587270350 0.727321670 0.656525840 H4 H 0.815133680 0.698282520 0.523686800 H5 H 0.981291340 0.609081420 0.654112670 H6 H 0.919963870 0.551345270 0.913113910 H7 H 0.760920330 0.494173940 1.288950010 H8 H 0.935616150 0.530330760 1.258331710 H9 H 0.789209510 0.489756300 1.048347720 H10 H 0.260772590 0.656954430 1.513779790 H11 H 0.086005800 0.624542460 1.304942260 H12 H 0.261074660 0.737336300 1.280563320 H13 H 0.044299580 0.727771880 1.265445990 H14 H 0.103355760 0.702895970 1.058034060 #END data_NPL2016_Tm_HOFLOE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.901 _cell_length_b 9.6631 _cell_length_c 11.9329 _cell_angle_alpha 108.5616 _cell_angle_beta 97.1482 _cell_angle_gamma 95.3934 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.401012910 0.320881710 0.721676070 O2 O 0.259838630 0.097752320 1.074716840 O3 O 0.457859910 0.238544670 0.988455570 N1 N 0.137306830 0.161953070 0.802595550 N2 N 0.115862890 0.104647580 0.891481280 C1 C 0.009628030 0.205687080 0.623613590 C2 C 0.280526780 0.144537620 0.993303210 C3 C -0.032426570 0.140733690 0.716464090 C4 C 0.258963760 0.350527370 0.540405100 C5 C 0.224849670 0.291382120 0.630998880 C6 C 0.635333880 0.291367040 1.093628420 C7 C -0.261644380 0.054632830 0.712875030 C8 C -0.123238560 0.241509610 0.433633080 C9 C -0.159272420 0.182753020 0.522774600 C10 C 0.087786830 0.326334780 0.443075750 C11 C 0.809424050 0.401677200 1.072244840 H1 H 0.424353780 0.415504060 0.549696770 H2 H 0.711782800 0.197317970 1.105506810 H3 H 0.555280250 0.340490420 1.171969250 H4 H -0.257686560 0.221297690 0.357450190 H5 H -0.322915040 0.116043390 0.513116580 H6 H 0.118635490 0.373293290 0.374146840 H7 H 0.951214430 0.442133050 1.147927940 H8 H 0.729768530 0.495345100 1.061963440 H9 H 0.880489110 0.350549920 0.991147450 H10 H 0.353576780 0.270085370 0.776771980 H11 H -0.026805950 0.036963320 0.889941410 H12 H -0.397891320 0.068419130 0.649013320 H13 H -0.315608210 0.091388470 0.800896650 H14 H -0.250104090 -0.063448560 0.688989260 #END data_NPL2016_Tm_HOFMAQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.6947 _cell_length_b 10.8212 _cell_length_c 14.803 _cell_angle_alpha 90.0 _cell_angle_beta 107.1807 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.216652080 0.341005510 0.098351820 S2 S 0.396856140 -0.352734290 0.006329550 C1 C 0.166209790 0.181966220 0.107288700 C2 C 0.220352750 0.083661550 0.064341500 C3 C 0.332560320 0.056576790 0.102060600 C4 C 0.381750350 -0.034938300 0.063035360 C5 C 0.320832620 -0.102653360 -0.015596120 C6 C 0.208972770 -0.075556360 -0.053435540 C7 C 0.159431690 0.016638570 -0.014193410 C8 C 0.372664560 -0.203357070 -0.058195820 C9 C 0.543850650 -0.343441770 0.073406780 C10 C 0.572741500 -0.253902210 0.154964630 C11 C 0.515415210 -0.253900050 0.222400180 C12 C 0.538674280 -0.166988680 0.294389500 C13 C 0.618680400 -0.075770120 0.300796260 C14 C 0.677086670 -0.076976880 0.234531830 C15 C 0.654495070 -0.165119980 0.162586590 C16 C 0.636970540 0.024734980 0.375296570 C17 C 0.550318470 0.124969210 0.344573510 C18 C 0.452878200 0.119497450 0.369667340 C19 C 0.368371610 0.204358670 0.333564400 C20 C 0.378703060 0.296393380 0.270737880 C21 C 0.477942000 0.304434700 0.248010840 C22 C 0.562255170 0.220202760 0.284373730 C23 C 0.283339930 0.379203860 0.224261580 H1 H 0.179930200 0.164274380 0.182446030 H2 H 0.077450560 0.182970030 0.073313380 H3 H 0.382060120 0.107779890 0.162259640 H4 H 0.468666400 -0.053191570 0.093797390 H5 H 0.159840160 -0.126733890 -0.114392110 H6 H 0.072374610 0.036327160 -0.045108480 H7 H 0.319958910 -0.226511110 -0.128756020 H8 H 0.452366320 -0.174433610 -0.065057880 H9 H 0.563174120 -0.438275890 0.098359800 H10 H 0.591309260 -0.323766800 0.024448410 H11 H 0.450081980 -0.320619100 0.216449900 H12 H 0.492129850 -0.167786490 0.345146630 H13 H 0.740051750 -0.007762990 0.238286220 H14 H 0.699931730 -0.163300840 0.110965180 H15 H 0.719127140 0.064474170 0.387422920 H16 H 0.633706670 -0.015140250 0.442253730 H17 H 0.442170980 0.047437850 0.417109090 H18 H 0.292992140 0.197829060 0.353635450 H19 H 0.487323990 0.375007730 0.198962590 H20 H 0.637645560 0.226623960 0.264336680 H21 H 0.220962040 0.376987460 0.261513040 H22 H 0.309426460 0.474948510 0.221811530 #END data_NPL2016_Tm_HOFMAQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.9318 _cell_length_b 10.8016 _cell_length_c 16.5449 _cell_angle_alpha 90.0 _cell_angle_beta 92.0319 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.842561370 0.121832480 0.455470890 S2 S 0.140072220 0.357043820 0.471999800 C1 C 0.689508600 0.056674800 0.427630280 C2 C 0.585639470 0.147573230 0.430845980 C3 C 0.541830810 0.207041100 0.360779600 C4 C 0.445677500 0.291597560 0.363369650 C5 C 0.389766230 0.317683940 0.435920220 C6 C 0.431865530 0.255599580 0.505681630 C7 C 0.527926610 0.172294400 0.503219610 C8 C 0.290448900 0.413987890 0.439231990 C9 C 0.127711290 0.437830290 0.569950260 C10 C 0.219668760 0.393529730 0.632987700 C11 C 0.212298390 0.274107730 0.665088570 C12 C 0.304929720 0.227991450 0.716171340 C13 C 0.409195060 0.298524650 0.735587400 C14 C 0.414217980 0.419366180 0.706178550 C15 C 0.320763770 0.466193960 0.655596210 C16 C 0.514927990 0.242904570 0.785034180 C17 C 0.613675230 0.194926500 0.730890830 C18 C 0.624239490 0.068789160 0.714832120 C19 C 0.708974700 0.025252970 0.660492840 C20 C 0.784836650 0.106931000 0.620526270 C21 C 0.776074810 0.233290510 0.637941510 C22 C 0.692381240 0.276337520 0.692305560 C23 C 0.871079920 0.060766970 0.558489020 H1 H 0.697611320 0.020474090 0.366557420 H2 H 0.675637880 -0.021657350 0.467924680 H3 H 0.583741000 0.188013820 0.303609350 H4 H 0.413933070 0.337621960 0.308223010 H5 H 0.389025930 0.272240390 0.562426670 H6 H 0.558242870 0.126041440 0.558264100 H7 H 0.274549850 0.456128230 0.379922900 H8 H 0.317428880 0.487659690 0.481353380 H9 H 0.134953910 0.537352560 0.560036340 H10 H 0.034141020 0.417994790 0.587022980 H11 H 0.134858890 0.215892420 0.647937440 H12 H 0.298260330 0.134464950 0.739474420 H13 H 0.492479040 0.477281300 0.721885140 H14 H 0.327529960 0.559818080 0.632445210 H15 H 0.553828570 0.312855540 0.826286100 H16 H 0.481660520 0.167312150 0.822153340 H17 H 0.564678380 0.003713950 0.744221040 H18 H 0.714710830 -0.073255890 0.648373420 H19 H 0.833380870 0.298259150 0.606717210 H20 H 0.686526540 0.374852650 0.703985970 H21 H 0.871147070 -0.040200290 0.556097570 H22 H 0.964884810 0.090545990 0.572876770 #END data_NPL2016_Tm_HOFNOF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4181 _cell_length_b 7.8201 _cell_length_c 14.0003 _cell_angle_alpha 90.0 _cell_angle_beta 91.7039 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.021839610 0.676727520 0.236441100 O2 O -0.527259380 0.974498170 0.206999860 C1 C -0.242274070 0.873834810 0.134712520 C2 C -0.068646150 0.688756740 0.188591480 C3 C -0.121319450 0.535924670 0.135386060 C4 C -0.246577060 0.559742110 0.095153350 C5 C -0.268866180 0.740374860 0.054369070 C6 C -0.398099270 0.755267980 0.019309540 C7 C -0.487834750 0.744429180 0.098998600 C8 C -0.458016570 0.871022910 0.177982100 C9 C -0.332216230 0.860467790 0.215654950 C10 C -0.245361720 1.058044180 0.095577480 C11 C -0.165290190 1.086081520 0.011306690 C12 C -0.190393080 0.955591630 -0.068379760 C13 C -0.187521340 0.772038500 -0.030294340 N1 N -0.124379710 0.842233270 0.175337600 H1 H -0.087112840 0.939887340 0.212670710 H2 H -0.115243630 0.427278230 0.184197520 H3 H -0.060831180 0.507865040 0.078314370 H4 H -0.308209440 0.532725220 0.151301420 H5 H -0.264638010 0.465581190 0.038779130 H6 H -0.411927120 0.875753540 -0.018717810 H7 H -0.415728770 0.653791800 -0.032965110 H8 H -0.576351610 0.770806310 0.071477430 H9 H -0.487691650 0.615879670 0.130097220 H10 H -0.319679990 0.738606540 0.252906020 H11 H -0.317030110 0.962668700 0.267649570 H12 H -0.335735470 1.090385480 0.074734140 H13 H -0.221534610 1.145189010 0.154309440 H14 H -0.176134130 1.216372130 -0.015856580 H15 H -0.073819780 1.073704510 0.036074980 H16 H -0.125908660 0.968715570 -0.124141480 H17 H -0.275696240 0.983282050 -0.102774020 H18 H -0.097257070 0.743231600 -0.007909140 H19 H -0.211227890 0.681881180 -0.087514730 #END data_NPL2016_Tm_HOFNOF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.4397 _cell_length_b 8.5952 _cell_length_c 24.1144 _cell_angle_alpha 90.0 _cell_angle_beta 98.5976 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.356614810 0.747169530 0.214721750 O2 O 0.502605780 0.353123340 0.445652980 C1 C 0.413317650 0.688026220 0.364910580 C2 C 0.337046910 0.733697840 0.262466980 C3 C 0.221989830 0.713051020 0.275317850 C4 C 0.212312710 0.645680080 0.333210900 C5 C 0.296971690 0.712159000 0.380510270 C6 C 0.287628300 0.627315550 0.436141420 C7 C 0.321215000 0.454944690 0.438281360 C8 C 0.431390010 0.431696130 0.419847660 C9 C 0.443601250 0.512859500 0.365273550 C10 C 0.499742020 0.776849360 0.405216110 C11 C 0.473891510 0.950049070 0.408924870 C12 C 0.362749910 0.973301150 0.427522980 C13 C 0.274392810 0.887593950 0.387931280 N1 N 0.416313750 0.749099120 0.308163250 H1 H 0.492211070 0.758787340 0.298059140 H2 H 0.178568060 0.641773450 0.241799410 H3 H 0.184837520 0.828621980 0.270334600 H4 H 0.130855910 0.668335470 0.343308550 H5 H 0.220228070 0.519270830 0.331610300 H6 H 0.337108860 0.687180350 0.470890500 H7 H 0.203466700 0.637108180 0.443927660 H8 H 0.323724530 0.406992710 0.480327360 H9 H 0.262256330 0.386403590 0.409940260 H10 H 0.389328880 0.454070760 0.331852900 H11 H 0.526851480 0.498045230 0.356952690 H12 H 0.507372470 0.723623100 0.446828390 H13 H 0.578719340 0.760092240 0.391115390 H14 H 0.474056170 1.004127900 0.367860550 H15 H 0.537528440 1.007215310 0.438091490 H16 H 0.365373890 0.932254250 0.470685230 H17 H 0.342616460 1.097128990 0.427919850 H18 H 0.265761510 0.944978210 0.347087650 H19 H 0.195710250 0.898758090 0.402766850 #END data_NPL2016_Tm_HOFWAB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6518 _cell_length_b 7.286 _cell_length_c 24.8328 _cell_angle_alpha 90.0 _cell_angle_beta 102.7028 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.078353300 0.310092330 0.896646130 N2 N 0.229697380 0.201975180 0.967320780 N3 N 0.234821740 0.395938050 0.751781090 N4 N 0.389286120 0.285598170 0.823908750 N5 N 0.308780240 0.480496220 0.634771930 N6 N 0.535080830 0.318886730 0.740456090 C1 C 0.005027460 0.362373690 0.862514170 C2 C -0.000380480 0.413927170 0.807397300 C3 C 0.074935680 0.410245840 0.787295680 C4 C 0.153630740 0.355281700 0.822662720 C5 C 0.235000400 0.348608880 0.803917740 C6 C 0.313626240 0.292441370 0.840634480 C7 C 0.312710160 0.241640990 0.896948500 C8 C 0.389391670 0.185591780 0.934157750 C9 C 0.384542640 0.138926930 0.987173840 C10 C 0.302851110 0.149607320 1.001601150 C11 C 0.152237970 0.305934350 0.877529320 C12 C 0.233580180 0.247824300 0.915514580 C13 C 0.310086000 0.388730130 0.735585570 C14 C 0.388467090 0.332739580 0.772187020 C15 C 0.309359630 0.439593520 0.679722610 C16 C 0.469706360 0.325057800 0.754599600 H1 H -0.053232470 0.363867920 0.879557170 H2 H -0.062501040 0.455361260 0.781632500 H3 H 0.075405160 0.448242020 0.745243220 H4 H 0.450227120 0.180460820 0.920299930 H5 H 0.441944050 0.094962310 1.017240610 H6 H 0.296927560 0.113707580 1.043090520 N7 N 0.008550710 0.879036920 0.866673170 N8 N 0.158636750 0.861061910 0.827545420 N9 N 0.163145420 0.644705180 1.042587650 N10 N 0.316325290 0.626328840 1.002654900 N11 N 0.236093500 0.485855270 1.173919740 N12 N 0.460491800 0.458930960 1.115416390 C17 C -0.064167020 0.887848040 0.885519780 C18 C -0.069670950 0.836412990 0.939130320 C19 C 0.004873960 0.772750130 0.974535480 C20 C 0.082915090 0.762048380 0.955563800 C21 C 0.163460760 0.696216720 0.990862340 C22 C 0.241431840 0.686864660 0.970533650 C23 C 0.240673630 0.743158850 0.914437480 C24 C 0.316723920 0.735446380 0.893223100 C25 C 0.312061120 0.790750370 0.839593820 C26 C 0.231184410 0.852496120 0.808515160 C27 C 0.081680950 0.817178600 0.900806130 C28 C 0.162346380 0.807517070 0.879775620 C29 C 0.237647850 0.584925470 1.074102170 C30 C 0.315377060 0.575600150 1.053837740 C31 C 0.236781580 0.530038650 1.129414690 C32 C 0.395793240 0.510962900 1.087959570 H7 H -0.121826210 0.938576010 0.856650550 H8 H -0.131268880 0.846994610 0.951968850 H9 H 0.005227690 0.730836810 1.016381080 H10 H 0.376942700 0.686378970 0.919459030 H11 H 0.368993890 0.787167590 0.821515020 H12 H 0.225427180 0.897010520 0.766108710 #END data_NPL2016_Tm_HOFWAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,-z 4 1/2+x,1/2-y,1/2-z _cell_length_a 14.0492 _cell_length_b 16.7289 _cell_length_c 5.5818 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.578476040 0.330812880 0.907399890 N2 N 0.782890920 0.334100760 1.600234370 N3 N 0.925003960 0.374059690 2.081200670 N4 N 0.578513060 0.167290850 0.910718900 N5 N 0.782939760 0.167222320 1.603605320 N6 N 0.925072600 0.129495600 2.086145440 C1 C 0.628778540 0.293389520 1.078642130 C2 C 0.680832980 0.335799320 1.254281430 C3 C 0.679504400 0.419735400 1.248140800 C4 C 0.627643710 0.457402860 1.071627360 C5 C 0.578345890 0.409948360 0.905427430 C6 C 0.734072060 0.292753890 1.435563010 C7 C 0.831065550 0.293379350 1.764301550 C8 C 0.883126400 0.338084540 1.939899280 C9 C 0.628798770 0.205499330 1.080415860 C10 C 0.680883360 0.163914100 1.257761220 C11 C 0.679589620 0.079954570 1.255000160 C12 C 0.627748980 0.041472850 1.080044570 C13 C 0.578420590 0.088157540 0.911940830 C14 C 0.734094520 0.207800160 1.437271670 C15 C 0.831087870 0.208702300 1.766007440 C16 C 0.883174280 0.164813900 1.943399150 H1 H 0.719139670 0.452662920 1.381851360 H2 H 0.624574160 0.521953860 1.059980400 H3 H 0.536833870 0.437898370 0.764160280 H4 H 0.719239850 0.047634950 1.390011590 H5 H 0.624715400 -0.023126790 1.071016610 H6 H 0.536917000 0.059560720 0.771826300 #END data_NPL2016_Tm_HOHRIF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.0814 _cell_length_b 14.4901 _cell_length_c 8.4532 _cell_angle_alpha 90.0 _cell_angle_beta 114.4999 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.475046510 0.676023730 0.233670640 O2 O 0.908405450 0.544055910 0.731064250 N1 N 0.662854910 0.533330650 0.420215930 N2 N 0.749136550 0.460554490 0.499838070 N3 N 1.131841190 0.227315610 0.850789940 C1 C 0.872880580 0.471950340 0.652680480 C2 C 0.971331140 0.316291210 0.606071450 C3 C 0.959483270 0.384605470 0.715924810 C4 C 0.450452740 0.586359490 0.180066090 C5 C 0.548964860 0.515634000 0.281516510 C6 C 1.038284820 0.373230760 0.894594470 C7 C 0.273180070 0.672630500 -0.014672180 C8 C 0.366865020 0.727214580 0.114482030 C9 C 1.058590590 0.239654440 0.679841040 C10 C 0.327333900 0.580790020 0.027552290 C11 C 1.121091330 0.293694520 0.954881640 H1 H 0.371773490 0.800241880 0.139716530 H2 H 1.070525120 0.185858740 0.597214870 H3 H 0.719043910 0.396122050 0.450628540 H4 H 1.034282220 0.426226110 0.982702150 H5 H 1.182228920 0.282623880 1.093449080 H6 H 0.177855540 0.694961290 -0.125745600 H7 H 0.917739510 0.322774480 0.465863160 H8 H 0.520789940 0.445465000 0.229747800 H9 H 0.281600540 0.518668000 -0.044778200 #END data_NPL2016_Tm_HOHRIF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0641 _cell_length_b 5.5571 _cell_length_c 27.4383 _cell_angle_alpha 90.0 _cell_angle_beta 89.8843 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.108621830 0.588347270 0.081586480 O2 O 0.128496440 0.970418930 0.247612340 C1 C 0.131278750 0.391262850 0.159465900 C2 C 0.128704820 0.383969070 0.107125040 C3 C 0.143432950 0.196638430 0.075429330 C4 C 0.131126920 0.291902980 0.027582200 C5 C 0.110373210 0.529441630 0.033574870 C6 C 0.122958300 0.766321660 0.262644760 C7 C 0.119628530 0.708645920 0.316200510 C8 C 0.078308650 0.501641470 0.335809790 C9 C 0.078339000 0.471597900 0.386207380 C10 C 0.154429010 0.829023100 0.398124930 C11 C 0.157538170 0.877077340 0.348429610 N1 N 0.119533100 0.586093470 0.183722560 N2 N 0.119226940 0.564959150 0.232963990 N3 N 0.115950830 0.629992830 0.417226860 H1 H 0.143118230 0.216937010 0.177190480 H2 H 0.160598440 0.013883190 0.085266720 H3 H 0.137107470 0.197039900 -0.006544180 H4 H 0.095491290 0.674129320 0.008641180 H5 H 0.044050210 0.368185900 0.313036250 H6 H 0.046120020 0.312815650 0.402360700 H7 H 0.184099040 0.956393480 0.423959440 H8 H 0.188109880 1.041657640 0.334311890 H9 H 0.130055930 0.400254080 0.248047910 O3 O 0.391218000 0.088915960 0.082197550 O4 O 0.372499580 0.471131180 0.248290830 C12 C 0.369035700 -0.107926340 0.160186240 C13 C 0.371144550 -0.115289920 0.107836440 C14 C 0.356022870 -0.302612730 0.076217690 C15 C 0.368044860 -0.207516220 0.028313310 C16 C 0.389036530 0.029929920 0.034200380 C17 C 0.377845370 0.267018430 0.263316660 C18 C 0.380527730 0.209193660 0.316868410 C19 C 0.421989350 0.002602760 0.336489780 C20 C 0.421318660 -0.027730470 0.386880010 C21 C 0.344323670 0.328612360 0.398758950 C22 C 0.341831900 0.376956010 0.349072240 N4 N 0.381395710 0.086724650 0.184395690 N5 N 0.381814310 0.065609840 0.233641420 N6 N 0.382939420 0.129981100 0.417875160 H10 H 0.356913740 -0.282066360 0.177960700 H11 H 0.338774840 -0.485249050 0.086141660 H12 H 0.361718720 -0.302411980 -0.005780390 H13 H 0.403861230 0.174477040 0.009193290 H14 H 0.456817710 -0.130250530 0.313727570 H15 H 0.453642650 -0.186169570 0.403050830 H16 H 0.314018320 0.455415840 0.424576740 H17 H 0.311133120 0.541240910 0.334949300 H18 H 0.370588590 -0.098907890 0.248759730 #END data_NPL2016_Tm_HORTAJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-y,1/2+x,3/4+z 4 1/2+y,1/2-x,1/4+z 5 1/2-x,1/2+y,3/4-z 6 1/2+x,1/2-y,1/4-z 7 +y,+x,-z 8 -y,-x,1/2-z _cell_length_a 10.0037 _cell_length_b 10.0037 _cell_length_c 23.9909 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.389578110 0.834527670 0.031921370 S2 S 0.257995320 0.915590110 -0.132277550 O1 O 0.266678410 0.816547580 -0.176379910 O2 O 0.311836990 1.051193220 -0.141215450 N1 N 0.325158220 0.845430780 -0.075356010 N2 N 0.315678510 1.047923330 -0.023683680 C1 C 0.335890190 0.915939640 -0.030148420 C2 C 0.369770030 0.659742390 0.012110870 C3 C 0.086371720 0.937533740 -0.112070170 C4 C 0.015082550 0.828574820 -0.091490680 C5 C -0.117331430 0.845868780 -0.075769240 C6 C -0.180091290 0.970457730 -0.080567170 C7 C -0.106495190 1.077682830 -0.101796390 C8 C 0.026576170 1.062238610 -0.117446070 C9 C -0.323065410 0.988866870 -0.062360100 H1 H 0.297199760 1.107246120 -0.056962110 H2 H 0.316943860 1.090099450 0.014381660 H3 H 0.456717420 0.625480220 -0.011023880 H4 H 0.280184380 0.648747960 -0.013075270 H5 H 0.360417200 0.604345360 0.051030340 H6 H 0.062727780 0.731721910 -0.088268970 H7 H -0.173357040 0.761326310 -0.059804750 H8 H -0.153850420 1.174617350 -0.106263920 H9 H 0.083805890 1.145005330 -0.134009300 H10 H -0.380129910 0.896474550 -0.066879920 H11 H -0.372647540 1.066796400 -0.086597170 H12 H -0.327876560 1.018282320 -0.018433690 #END data_NPL2016_Tm_HORTAJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.3149 _cell_length_b 5.8079 _cell_length_c 14.3802 _cell_angle_alpha 90.0 _cell_angle_beta 117.3797 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.793732570 0.179064140 0.060006830 S2 S 0.584628430 -0.036949590 0.157457490 O1 O 0.814721190 0.420991850 0.054345210 O2 O 0.874690740 0.015301080 0.116597690 N1 N 0.711303680 0.168656450 0.106223850 N2 N 0.721581960 -0.238203130 0.124835820 C1 C 0.725303110 0.067205540 -0.070215560 C2 C 0.645524260 0.193158970 -0.142626780 C3 C 0.591467590 0.107024920 -0.243192480 C4 C 0.616461360 -0.102405990 -0.273048310 C5 C 0.697353160 -0.223906510 -0.199144040 C6 C 0.752062700 -0.140503650 -0.097808130 C7 C 0.558991820 -0.191055650 -0.383307920 C8 C 0.683326760 -0.029629430 0.124568670 C9 C 0.535887520 0.253646200 0.120768540 H1 H 0.785133150 -0.253681780 0.119913420 H2 H 0.690261170 -0.383223390 0.133715110 H3 H 0.626729730 0.356422200 -0.120148900 H4 H 0.529151280 0.204030650 -0.299781970 H5 H 0.718099000 -0.385707370 -0.221112690 H6 H 0.815713480 -0.232539220 -0.041047920 H7 H 0.481802340 -0.140297600 -0.417048990 H8 H 0.562548190 -0.378481730 -0.386171840 H9 H 0.588602060 -0.121277200 -0.433773510 H10 H 0.460504050 0.247068710 0.109381440 H11 H 0.537015470 0.300973920 0.048194580 H12 H 0.579573910 0.375409310 0.182028200 #END data_NPL2016_Tm_HORTUE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.7315 _cell_length_b 7.3919 _cell_length_c 7.1871 _cell_angle_alpha 90.0 _cell_angle_beta 102.6816 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.403198850 0.164539320 0.664595940 N2 N 0.510066430 0.003095140 0.761195980 N3 N 0.405443930 -0.158801180 0.636699950 C1 C 0.437164650 0.002936820 0.685008180 C2 C 0.334001230 -0.155921680 0.562712910 C3 C 0.292113790 0.002633710 0.533392810 C4 C 0.331837760 0.161341730 0.589557230 C5 C 0.212701230 0.002294780 0.451713810 C6 C 0.181764460 -0.119007010 0.306289150 C7 C 0.106785480 -0.120263430 0.230407040 C8 C 0.061119050 0.000499620 0.297303210 C9 C 0.091127400 0.122084240 0.441373440 C10 C 0.166031840 0.122495280 0.518296820 H1 H 0.536224710 0.120372260 0.799432450 H2 H 0.537841730 -0.114069170 0.779483980 H3 H 0.308132300 -0.286730120 0.526870900 H4 H 0.304623520 0.292028920 0.570127810 H5 H 0.216972450 -0.210572290 0.249917500 H6 H 0.084040350 -0.214768140 0.117612780 H7 H 0.002719260 -0.000176360 0.237793860 H8 H 0.056014510 0.215828760 0.495319280 H9 H 0.188513630 0.214534310 0.633667570 #END data_NPL2016_Tm_HORTUE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.1468 _cell_length_b 5.59 _cell_length_c 28.0654 _cell_angle_alpha 90.0 _cell_angle_beta 96.1278 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.253775300 1.040042400 0.448349310 N2 N 0.206303160 1.051137790 0.496967370 N3 N 0.206145550 0.740777690 0.442827340 C1 C 0.222683900 0.939748730 0.461719370 C2 C 0.222134210 0.638368030 0.407602810 C3 C 0.254502840 0.723882520 0.389889300 C4 C 0.268868710 0.931556900 0.413078770 C5 C 0.271600640 0.607808850 0.350166980 C6 C 0.257388190 0.393474100 0.329481210 C7 C 0.273224400 0.285617170 0.291917090 C8 C 0.303853700 0.388369250 0.273711750 C9 C 0.318327450 0.600988570 0.293667520 C10 C 0.302428650 0.708977990 0.331167590 H1 H 0.185640380 0.968319290 0.511716190 H2 H 0.219944180 1.185855410 0.514875470 H3 H 0.208187770 0.479156770 0.392672730 H4 H 0.294027590 1.014721130 0.403066400 H5 H 0.233762510 0.307212230 0.342824790 H6 H 0.261537520 0.120064240 0.276872530 H7 H 0.316214800 0.304270060 0.244442460 H8 H 0.342108650 0.684210510 0.279918930 H9 H 0.314294130 0.875153810 0.345421760 N4 N 0.027184150 0.855405180 0.454193430 N5 N 0.041393000 1.204263700 0.496067970 N6 N 0.084521590 1.062642390 0.448121430 C11 C 0.051428360 1.034607260 0.465238120 C12 C 0.093387550 0.898320840 0.417151660 C13 C 0.070776670 0.702358910 0.402529290 C14 C 0.037165070 0.694711320 0.423191240 C15 C 0.080733750 0.525829970 0.366916830 C16 C 0.117942410 0.487573460 0.358916910 C17 C 0.127222190 0.325889690 0.324485700 C18 C 0.099557340 0.197776940 0.297104680 C19 C 0.062480900 0.234326690 0.304443790 C20 C 0.053179930 0.397148640 0.338659020 H10 H 0.060943340 1.318286840 0.510631840 H11 H 0.018942730 1.175556150 0.513570990 H12 H 0.119743210 0.925582540 0.402644660 H13 H 0.017710110 0.548567080 0.415071840 H14 H 0.139985680 0.580904660 0.380571410 H15 H 0.156207970 0.298933480 0.319244090 H16 H 0.106794860 0.071470020 0.270320060 H17 H 0.040625270 0.137498450 0.283095350 H18 H 0.024101920 0.427762130 0.342743590 N7 N 0.093694950 0.554457710 0.543518180 N8 N 0.140675120 0.497662370 0.495155730 N9 N 0.144156790 0.832096610 0.543569590 C21 C 0.125615380 0.632991190 0.528398290 C22 C 0.129614630 0.957325350 0.577159380 C23 C 0.097133150 0.892426520 0.597185390 C24 C 0.080209540 0.684362540 0.577275230 C25 C 0.080996270 1.038677680 0.633665690 C26 C 0.102254740 1.212707420 0.660246740 C27 C 0.086846540 1.355134750 0.693604490 C28 C 0.049672710 1.328135510 0.701381140 C29 C 0.028109560 1.157237280 0.675176390 C30 C 0.043474140 1.015654610 0.641646180 H19 H 0.161459960 0.568050600 0.478567690 H20 H 0.125020420 0.366365250 0.478945550 H21 H 0.144344580 1.120694380 0.588207380 H22 H 0.054737860 0.616935090 0.589636910 H23 H 0.131445080 1.234110600 0.655733480 H24 H 0.104045940 1.487057580 0.713752340 H25 H 0.037663320 1.438951400 0.727419490 H26 H -0.000955700 1.135171980 0.680518600 H27 H 0.025756890 0.888705720 0.620944600 #END data_NPL2016_Tm_HUDCOZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.5223 _cell_length_b 5.5794 _cell_length_c 38.8792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.801535250 0.730301120 0.313350110 O1 O 0.765568030 0.888183380 0.384588090 C1 C 0.729743030 1.182334460 0.462510630 C2 C 0.797587190 1.355009190 0.461605730 C3 C 0.854199950 1.377586450 0.488335790 C4 C 0.847198030 1.227656610 0.517778100 C5 C 0.783771160 1.058497930 0.519529470 C6 C 0.723243300 1.029344130 0.492220570 C7 C 0.658502910 0.856230100 0.493521750 C8 C 0.599703330 0.827916980 0.466697210 C9 C 0.533675590 0.650061810 0.468039330 C10 C 0.476334250 0.623181920 0.441707040 C11 C 0.481591340 0.774112570 0.412315190 C12 C 0.543809210 0.946593590 0.410014990 C13 C 0.605411340 0.980588330 0.436866230 C14 C 0.670645740 1.155802400 0.435324530 C15 C 0.675895250 1.322155520 0.405668060 C16 C 0.704516020 1.272514770 0.374002840 C17 C 0.741693660 1.037363700 0.363700790 C18 C 0.749819480 0.992270730 0.326532480 C19 C 0.719298460 1.119610830 0.298712700 C20 C 0.737958090 1.008637200 0.266782300 C21 C 0.782260560 0.797949090 0.270780170 H1 H 0.804504780 1.467041510 0.439030510 H2 H 0.905362050 1.509499070 0.487089240 H3 H 0.892804000 1.247650520 0.538688190 H4 H 0.778346750 0.942139080 0.541771390 H5 H 0.653825200 0.740623360 0.515887800 H6 H 0.530252320 0.535965370 0.490582900 H7 H 0.426640680 0.487057550 0.443039030 H8 H 0.435728380 0.751309500 0.391550500 H9 H 0.547146480 1.059765790 0.387465390 H10 H 0.653385190 1.504028700 0.410481470 H11 H 0.702422600 1.412272460 0.354654330 H12 H 0.684137050 1.286035690 0.301056060 H13 H 0.719518580 1.080899550 0.242047050 H14 H 0.804834290 0.678434010 0.250898500 S2 S 0.453491950 0.257186820 0.278728950 O2 O 0.475472300 0.417571200 0.206546780 C22 C 0.520209940 0.659951060 0.128730570 C23 C 0.448515080 0.820096670 0.128385530 C24 C 0.390883200 0.819987790 0.101813630 C25 C 0.400740220 0.658353020 0.073809110 C26 C 0.467942400 0.500438910 0.073312400 C27 C 0.529612560 0.494852740 0.100523760 C28 C 0.598154040 0.333109990 0.100558450 C29 C 0.657932830 0.327515100 0.127324050 C30 C 0.727734480 0.160917590 0.127464160 C31 C 0.785968080 0.156433910 0.153761480 C32 C 0.777830980 0.319710900 0.181658830 C33 C 0.711969120 0.482059090 0.182533630 C34 C 0.649384020 0.492929460 0.155624430 C35 C 0.580482620 0.657043960 0.155746690 C36 C 0.572752620 0.835727040 0.183858400 C37 C 0.541640630 0.797155850 0.215435020 C38 C 0.504124880 0.564539400 0.226777890 C39 C 0.502801830 0.518838440 0.264047000 C40 C 0.537975030 0.646947610 0.290900170 C41 C 0.524848950 0.536719280 0.323317970 C42 C 0.479970620 0.325949880 0.320640110 H15 H 0.439632220 0.940767490 0.149907350 H16 H 0.336723540 0.942580820 0.102093600 H17 H 0.354281890 0.660376670 0.053002880 H18 H 0.475562630 0.375242670 0.052190190 H19 H 0.605005260 0.208362000 0.079321510 H20 H 0.733309320 0.036995370 0.106086550 H21 H 0.838538510 0.028619140 0.153554670 H22 H 0.824387020 0.314406050 0.202422390 H23 H 0.706325420 0.604542170 0.203986720 H24 H 0.596644900 1.014771760 0.178029460 H25 H 0.542669470 0.942382380 0.233961260 H26 H 0.572570750 0.813401020 0.287486640 H27 H 0.547477140 0.609528800 0.347458510 H28 H 0.460925060 0.206805390 0.341146790 #END data_NPL2016_Tm_HUDCOZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.7569 _cell_length_b 15.5839 _cell_length_c 18.5878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.767088060 0.820790590 0.968433590 O1 O 0.639885270 0.741098440 0.829797790 C1 C 0.628274400 0.622597970 0.659782970 C2 C 0.627039190 0.687962490 0.605943430 C3 C 0.469675470 0.686759370 0.550883080 C4 C 0.300826710 0.620409680 0.546177170 C5 C 0.293903830 0.557292100 0.597079120 C6 C 0.455472230 0.556031340 0.655298600 C7 C 0.449107420 0.492440650 0.708033730 C8 C 0.607034410 0.491526590 0.764952750 C9 C 0.599206360 0.426316070 0.818836720 C10 C 0.754513850 0.425358590 0.874295290 C11 C 0.928672940 0.489794990 0.878831790 C12 C 0.942002100 0.553352220 0.828372670 C13 C 0.781846970 0.557509660 0.769806140 C14 C 0.788769430 0.622471660 0.716991950 C15 C 0.970813710 0.689497460 0.718390030 C16 C 0.999087470 0.751914470 0.767087340 C17 C 0.839858360 0.767019970 0.828823260 C18 C 0.937664540 0.812856190 0.891130420 C19 C 1.145769580 0.855347300 0.899765800 C20 C 1.169907370 0.893529450 0.968556270 C21 C 0.979367780 0.879738720 1.011240700 H1 H 0.751361180 0.739905270 0.609757150 H2 H 0.471882430 0.737056570 0.510616340 H3 H 0.176919120 0.620663380 0.502285260 H4 H 0.164412000 0.506847220 0.594337540 H5 H 0.318016350 0.442552350 0.704832830 H6 H 0.466032710 0.377346440 0.814625060 H7 H 0.746303990 0.375590220 0.914937190 H8 H 1.052002280 0.488308520 0.922872410 H9 H 1.075901580 0.601740350 0.832632700 H10 H 1.095596460 0.686956660 0.674410220 H11 H 1.147419740 0.794295100 0.761749880 H12 H 1.277371570 0.858980250 0.858408840 H13 H 1.320862880 0.929404150 0.985705490 H14 H 0.952397930 0.901047480 1.065857480 #END data_NPL2016_Tm_HUDHUK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.3176 _cell_length_b 16.79 _cell_length_c 8.218 _cell_angle_alpha 90.0 _cell_angle_beta 116.0387 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.200495170 0.309902240 0.814488560 N2 N 0.156515880 0.296799150 0.634441910 N3 N 0.032047230 0.289654220 0.063194500 C1 C 0.179990550 0.238373490 0.548150210 C2 C 0.128956240 0.234272990 0.347000350 C3 C 0.171135470 0.360346460 0.886903960 C4 C 0.210754660 0.379970470 1.076319360 C5 C 0.076984640 0.294574340 0.241884620 C6 C 0.135128420 0.165600240 0.257912900 C7 C 0.189218590 0.432599330 1.175433210 C8 C 0.037922240 0.222930370 -0.018785370 C9 C 0.303207540 0.370045080 1.357386230 C10 C 0.088817010 0.159685910 0.072201790 C11 C 0.249376610 0.425721160 1.358481570 O1 O 0.280713910 0.341663680 1.187351840 O2 O 0.236833890 0.193989560 0.626493210 H1 H 0.103384490 0.326721950 0.568651790 H2 H 0.113803880 0.391875430 0.808781570 H3 H 0.072119820 0.350731820 0.302158450 H4 H 0.176192070 0.118904040 0.336712720 H5 H 0.136609670 0.470883040 1.123556600 H6 H 0.000430140 0.220147680 -0.164053320 H7 H 0.358018730 0.345018480 1.460979590 H8 H 0.091742900 0.107272280 -0.001528160 H9 H 0.252345030 0.457965610 1.474625170 N4 N 0.456079440 0.788785300 0.427685340 N5 N 0.410734130 0.853579570 0.345315420 N6 N 0.265010990 1.037954590 0.011107000 C12 C 0.446330310 0.928083730 0.366448840 C13 C 0.388370760 0.992726160 0.260518730 C14 C 0.417011390 0.724636580 0.421341800 C15 C 0.457089200 0.650605810 0.496261620 C16 C 0.315700620 0.979894650 0.105255920 C17 C 0.409946650 1.071294930 0.316882560 C18 C 0.426115600 0.578661160 0.515132550 C19 C 0.285949300 1.112518980 0.069613150 C20 C 0.561154040 0.571807760 0.639032870 C21 C 0.357776690 1.132201230 0.220439080 C22 C 0.494058430 0.527577170 0.608484110 O3 O 0.539866030 0.646606220 0.572164370 O4 O 0.517570020 0.940880910 0.461748860 H10 H 0.349214430 0.848813520 0.285860300 H11 H 0.350428590 0.722016850 0.356954990 H12 H 0.297875530 0.920313530 0.050460870 H13 H 0.467043170 1.082487920 0.434071290 H14 H 0.362693780 0.564509020 0.468881230 H15 H 0.243501200 1.158693450 -0.008456580 H16 H 0.625346940 0.559505380 0.702985820 H17 H 0.372096610 1.193873600 0.260319730 H18 H 0.493101300 0.466332480 0.646762030 #END data_NPL2016_Tm_HUDHUK03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.4058 _cell_length_b 10.4726 _cell_length_c 11.6421 _cell_angle_alpha 77.6154 _cell_angle_beta 86.1177 _cell_angle_gamma 80.0152 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.611196270 0.994497290 0.717705010 O2 O 1.101434480 1.101482440 0.587847700 N1 N 0.321007930 1.258184600 0.961270600 N2 N 0.713077140 1.150704930 0.778799220 N3 N 0.835771040 1.132836820 0.712048710 C1 C 0.230135660 1.170398280 0.985666900 C2 C 0.251587220 1.052712370 0.944482120 C3 C 0.374525690 1.023886570 0.875963720 C4 C 0.472830660 1.112749970 0.851615600 C5 C 0.438865040 1.229169990 0.895277320 C6 C 0.603610570 1.078655280 0.775754330 C7 C 0.932356110 1.201926980 0.722218850 C8 C 1.068669330 1.191908270 0.658285690 C9 C 1.180057250 1.262198210 0.652817550 C10 C 1.287775830 1.211396060 0.574586250 C11 C 1.234275470 1.114568110 0.538006900 H1 H 0.135439330 1.195856580 1.040062750 H2 H 0.173307300 0.985881290 0.965769650 H3 H 0.397202380 0.934853620 0.840319020 H4 H 0.507411860 1.305147920 0.874745300 H5 H 0.917218130 1.273027580 0.780552680 H6 H 1.184035320 1.340213760 0.699187470 H7 H 1.390674130 1.242655590 0.549031430 H8 H 1.275198940 1.048655330 0.479698900 H9 H 0.706444720 1.211498530 0.836796020 O3 O 0.761789630 0.256766180 0.989367310 O4 O 0.439690730 0.541020750 0.678969010 N4 N 1.000423110 0.469183080 1.226632760 N5 N 0.707546250 0.482375250 0.962199820 N6 N 0.626042660 0.494908060 0.867297570 C12 C 1.036668670 0.353420680 1.301150770 C13 C 0.994430640 0.235916500 1.289035100 C14 C 0.908738460 0.239147970 1.195810200 C15 C 0.866828390 0.359683690 1.118240880 C16 C 0.917874670 0.470853770 1.137396760 C17 C 0.775349120 0.358566220 1.017711190 C18 C 0.575211530 0.613454000 0.815969950 C19 C 0.482808070 0.642284290 0.717111750 C20 C 0.425219850 0.761157210 0.648307420 C21 C 0.341070690 0.730848780 0.563280800 C22 C 0.354125460 0.596337800 0.585925610 H10 H 1.103203220 0.354714490 1.373434810 H11 H 1.028427720 0.144469660 1.351353140 H12 H 0.873085030 0.151401740 1.180691950 H13 H 0.894475560 0.566258450 1.077263980 H14 H 0.597971390 0.700681970 0.844923600 H15 H 0.440897010 0.857867780 0.657947080 H16 H 0.279711920 0.799577380 0.494635740 H17 H 0.311230660 0.527822490 0.546239020 H18 H 0.715185610 0.565918400 0.990591930 #END data_NPL2016_Tm_HXACAN12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.4463 _cell_length_b 9.9814 _cell_length_c 11.3969 _cell_angle_alpha 90.0 _cell_angle_beta 96.0354 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.189868640 0.919332800 0.227187240 O2 O 0.349620510 0.504007730 -0.189450340 C1 C 0.154498440 0.831707930 0.135268670 C2 C -0.012064410 0.825737410 0.067032730 C3 C -0.038061130 0.736087630 -0.026548410 C4 C 0.100672960 0.650759070 -0.053180300 C5 C 0.268380840 0.658032700 0.014782580 C6 C 0.294054320 0.747904110 0.107980960 C7 C 0.186519500 0.495373390 -0.210955890 C8 C 0.100762380 0.406000880 -0.309355490 N1 N 0.064831390 0.560712600 -0.148442480 H1 H 0.078010880 0.959012850 0.244803260 H2 H -0.121322930 0.891594820 0.086098630 H3 H -0.167866650 0.732938960 -0.079593350 H4 H 0.377241240 0.594486030 -0.006955920 H5 H 0.423245750 0.754140980 0.161021780 H6 H -0.066405570 0.548771180 -0.178235620 H7 H 0.156019180 0.433155610 -0.391067920 H8 H -0.046388960 0.411810890 -0.323002890 H9 H 0.140207870 0.302572190 -0.288836910 #END data_NPL2016_Tm_HXACAN31 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 12.1558 _cell_length_b 7.8703 _cell_length_c 17.2572 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.741988750 0.199125200 0.630233720 O2 O 0.605616210 0.296301170 0.994021310 N1 N 0.487843170 0.201037740 0.899913370 C1 C 0.677844640 0.198078330 0.695631750 C2 C 0.719394950 0.275116540 0.762198430 C3 C 0.659135890 0.277026410 0.830559490 C4 C 0.554842680 0.201502190 0.833053010 C5 C 0.513173890 0.125366250 0.766032900 C6 C 0.573944130 0.123235900 0.697832620 C7 C 0.515541990 0.244024470 0.974626970 C8 C 0.421640140 0.226562150 1.032277590 H1 H 0.694638010 0.178900920 0.586495300 H2 H 0.411137360 0.155639130 0.892107080 H3 H 0.799876060 0.333832170 0.759672780 H4 H 0.691797960 0.335644320 0.882131850 H5 H 0.432491930 0.066306050 0.767078720 H6 H 0.540627360 0.061957980 0.646602200 H7 H 0.385066530 0.351711610 1.041919240 H8 H 0.455481780 0.182640250 1.087186820 H9 H 0.356945540 0.139567500 1.013417580 #END data_NPL2016_Tm_IBULIA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4381 _cell_length_b 14.8008 _cell_length_c 6.809 _cell_angle_alpha 90.0 _cell_angle_beta 98.4671 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.019277720 0.661857760 0.279003110 O1 O 0.119801680 0.466346270 0.266608650 N1 N 0.299573750 0.418236690 0.076415930 C1 C 0.262023430 0.579880230 0.358316260 C2 C 0.374406040 0.578607300 0.361160490 C3 C 0.443381860 0.624205230 0.508161580 C4 C 0.400381690 0.672215880 0.654003160 C5 C 0.288472030 0.673235400 0.653608730 C6 C 0.218840260 0.627092220 0.508223010 C7 C 0.098939840 0.624149620 0.514517600 C8 C 0.099034680 0.608686930 0.103891670 C9 C 0.182026270 0.537152370 0.192249050 C10 C 0.235664950 0.499223430 0.019720940 C11 C 0.233198020 0.349572030 0.154600590 C12 C 0.183805640 0.388785670 0.327341120 C13 C 0.350965010 0.384402250 -0.087267890 H1 H 0.408273820 0.539675790 0.250783530 H2 H 0.530493290 0.622055990 0.508260110 H3 H 0.453531490 0.708290210 0.768155310 H4 H 0.254427950 0.710004240 0.767765970 H5 H 0.076797710 0.669623650 0.627900990 H6 H 0.072893960 0.555786670 0.542970300 H7 H 0.042208200 0.577462230 -0.013802430 H8 H 0.143355770 0.661702370 0.038332300 H9 H 0.170072730 0.484708790 -0.104248150 H10 H 0.288375270 0.550419140 -0.031572670 H11 H 0.284615600 0.291702250 0.205276140 H12 H 0.167329720 0.325521380 0.039307830 H13 H 0.129202280 0.340431350 0.382456150 H14 H 0.248678870 0.406423770 0.448489290 H15 H 0.403927020 0.436349350 -0.135153640 H16 H 0.291495430 0.364443490 -0.216994280 H17 H 0.400834910 0.325530100 -0.038568830 #END data_NPL2016_Tm_IBULIA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0206 _cell_length_b 24.1643 _cell_length_c 7.4145 _cell_angle_alpha 90.0 _cell_angle_beta 92.9836 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.280645530 0.505017240 0.181538970 O1 O 0.237262270 0.437338570 0.539995570 N1 N -0.015328170 0.347462700 0.583179810 C1 C 0.258072260 0.376119700 0.278502020 C2 C 0.211604410 0.320813890 0.245316730 C3 C 0.326633470 0.287571830 0.142666980 C4 C 0.489925780 0.309461730 0.071709840 C5 C 0.537993550 0.364540900 0.104739200 C6 C 0.424519280 0.398061130 0.208296060 C7 C 0.477863630 0.457206810 0.245760100 C8 C 0.078711020 0.465215780 0.262471470 C9 C 0.134189300 0.415517160 0.383092120 C10 C -0.051835790 0.389449450 0.444474360 C11 C 0.095016370 0.370734250 0.737128560 C12 C 0.278066870 0.395985750 0.673456670 C13 C -0.190793950 0.321740710 0.636481020 H1 H 0.087882900 0.303154910 0.304243030 H2 H 0.288555380 0.244623040 0.118881660 H3 H 0.579722800 0.283848670 -0.008682890 H4 H 0.665060220 0.381887340 0.049597190 H5 H 0.596016740 0.469881120 0.165447060 H6 H 0.515760610 0.463714770 0.388316730 H7 H -0.009961860 0.493328840 0.336862170 H8 H -0.005070950 0.449734420 0.145058880 H9 H -0.140586240 0.423339350 0.494617230 H10 H -0.130525540 0.370610320 0.329206700 H11 H 0.129075580 0.337754660 0.834640160 H12 H 0.013034010 0.402891110 0.805837680 H13 H 0.357370210 0.416722040 0.784330610 H14 H 0.367952020 0.363527560 0.619009670 H15 H -0.269490890 0.305116980 0.517494710 H16 H -0.285496680 0.351062840 0.703174110 H17 H -0.157669030 0.287675880 0.729783980 #END data_NPL2016_Tm_IFUTOT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.3494 _cell_length_b 8.5759 _cell_length_c 13.6117 _cell_angle_alpha 90.0 _cell_angle_beta 105.0449 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.006840310 0.406143120 0.631468000 N2 N -0.145746170 0.608457990 0.680929100 N3 N 0.152958530 0.747746170 0.785681320 C1 C -0.124027270 0.316383630 0.572143710 C2 C -0.102136350 0.154561880 0.570414400 C3 C -0.224521530 0.060176760 0.510613910 C4 C -0.371860020 0.125358700 0.453050350 C5 C -0.394393200 0.286063750 0.455850680 C6 C -0.272118440 0.382072500 0.514480420 C7 C 0.000002150 0.543795360 0.682316460 C8 C 0.150344770 0.616623850 0.734698700 C9 C 0.005622080 0.811417170 0.785260720 C10 C -0.141332000 0.741635580 0.732718310 H1 H 0.119878670 0.356092290 0.647693980 H2 H 0.011498270 0.103126410 0.616354280 H3 H -0.205067410 -0.064722840 0.509865470 H4 H -0.467956830 0.051881560 0.406940870 H5 H -0.508661810 0.338207780 0.411564580 H6 H -0.291293490 0.506156950 0.517210840 H7 H 0.269138700 0.564749430 0.734321900 H8 H 0.006953100 0.919392530 0.826841540 H9 H -0.260415700 0.793599190 0.731538640 #END data_NPL2016_Tm_IFUTOT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9527 _cell_length_b 8.2676 _cell_length_c 11.9927 _cell_angle_alpha 90.0 _cell_angle_beta 116.6812 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.365302550 0.480222830 0.570165330 N2 N 0.372237160 0.856965580 0.726739000 N3 N 0.190239670 0.672556330 0.524514470 C1 C 0.300668880 0.363236010 0.477200290 C2 C 0.384956920 0.247149370 0.461131010 C3 C 0.329327040 0.125466830 0.372846450 C4 C 0.188643430 0.117692880 0.298002670 C5 C 0.105198550 0.233435380 0.313392830 C6 C 0.159251530 0.355881620 0.401899680 C7 C 0.318245610 0.623517720 0.594620930 C8 C 0.408989150 0.718004120 0.697238950 C9 C 0.243289880 0.906481020 0.655114810 C10 C 0.154265520 0.813960440 0.555532810 H1 H 0.465417410 0.459607240 0.624985990 H2 H 0.494760050 0.252935330 0.518524220 H3 H 0.396334170 0.036912530 0.362231550 H4 H 0.145041240 0.023115210 0.228741490 H5 H -0.004415720 0.229170990 0.255707370 H6 H 0.094335060 0.446182450 0.412531210 H7 H 0.513113150 0.677080440 0.754861450 H8 H 0.212395050 1.020681040 0.678947250 H9 H 0.049989920 0.853337030 0.497975510 #END data_NPL2016_Tm_IHEMIR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.2936 _cell_length_b 3.9171 _cell_length_c 15.5623 _cell_angle_alpha 90.0 _cell_angle_beta 108.4483 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352431570 0.534114690 0.623071760 C2 C 0.362630930 0.637885190 0.540551910 C3 C 0.271737520 0.587783160 0.460648320 C4 C 0.171073900 0.432216110 0.464230100 C5 C 0.160431600 0.328784880 0.546977190 C6 C 0.250845420 0.378833750 0.626108390 C7 C 0.449400780 0.583775130 0.707678260 C8 C 0.282716960 0.695535050 0.372527030 O1 O 0.449393280 0.489919190 0.781617580 O2 O 0.364307690 0.846690070 0.363927730 H1 H 0.440339060 0.758527620 0.536580440 H2 H 0.100921930 0.392543020 0.401963640 H3 H 0.082006020 0.209079870 0.549344990 H4 H 0.245494320 0.299835170 0.691361270 H5 H 0.524800110 0.715674750 0.698330670 H6 H 0.208239580 0.628523580 0.312730050 #END data_NPL2016_Tm_IHEMIR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.9303 _cell_length_b 11.5333 _cell_length_c 15.5373 _cell_angle_alpha 90.0 _cell_angle_beta 95.7562 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.575714480 0.899983490 0.795702440 O2 O 0.797170460 0.892126160 0.393264200 C1 C 0.580755000 0.827588350 0.652213850 C2 C 0.655789260 0.854506850 0.568987270 C3 C 0.579125350 0.775395410 0.501672360 C4 C 0.426886890 0.669503360 0.518524360 C5 C 0.351580250 0.642183250 0.601999200 C6 C 0.427123290 0.721069260 0.668566930 C7 C 0.655644870 0.912580990 0.723215400 C8 C 0.656999750 0.804122280 0.412817980 H1 H 0.773945710 0.936411230 0.554801070 H2 H 0.367426250 0.608430050 0.466021590 H3 H 0.233757340 0.559851410 0.614685600 H4 H 0.369730390 0.702774750 0.733955670 H5 H 0.791346950 0.991752790 0.704620270 H6 H 0.577018080 0.737092190 0.363562510 #END data_NPL2016_Tm_ILIMEV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,+y,1/2-z 3 -x,-y,-z 4 1/2+x,-y,1/2+z _cell_length_a 13.5826 _cell_length_b 5.5903 _cell_length_c 16.8746 _cell_angle_alpha 90.0 _cell_angle_beta 110.0247 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481998780 0.216719120 0.649752880 C2 C 0.590353660 0.196618220 0.672948900 C3 C 0.634336860 -0.001558510 0.647817280 C4 C 0.569554640 -0.179287670 0.598813710 C5 C 0.461537560 -0.158412110 0.575235550 C6 C 0.416305730 0.039386060 0.600612400 C7 C 0.298944150 0.049439740 0.572204110 C8 C 0.248549190 0.237638160 0.607092240 C9 C 0.143647300 0.249075100 0.583030050 C10 C 0.081410410 0.416301400 0.612721560 C11 C -0.025495770 0.367275380 0.593755860 C12 C -0.088610370 0.518061820 0.621520680 C13 C -0.045425390 0.720566380 0.669049970 C14 C 0.060511640 0.770397510 0.687745090 C15 C 0.123901220 0.621251570 0.660120300 O1 O 0.246529580 -0.098116160 0.521803040 O2 O -0.192522060 0.474337010 0.605463780 H1 H 0.449620030 0.373130420 0.669529810 H2 H 0.640364910 0.335641480 0.710660180 H3 H 0.718738320 -0.017418000 0.666158430 H4 H 0.603574840 -0.333601560 0.579044750 H5 H 0.409617130 -0.293107410 0.536825190 H6 H 0.297237450 0.359874670 0.653809180 H7 H 0.100536870 0.114917090 0.537797660 H8 H -0.058951900 0.208786650 0.557218730 H9 H -0.095596460 0.835946590 0.690076720 H10 H 0.093613760 0.928885270 0.724091310 H11 H 0.205746300 0.665093580 0.674285450 H12 H -0.214364300 0.345329740 0.565436610 #END data_NPL2016_Tm_ILIMEV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 12.0186 _cell_length_b 7.6515 _cell_length_c 26.0773 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346439690 0.744372760 0.327138110 C2 C 0.433963030 0.668718520 0.360594790 C3 C 0.455535090 0.740074630 0.406516370 C4 C 0.539952160 0.684167810 0.443394950 C5 C 0.532289680 0.745974070 0.493753770 C6 C 0.608706780 0.693272070 0.530865030 C7 C 0.694396390 0.578699200 0.517808710 C8 C 0.702873450 0.518018710 0.467527320 C9 C 0.626940260 0.569450390 0.430486430 C10 C 0.357179210 0.722650090 0.270215390 C11 C 0.452066590 0.653437190 0.246644390 C12 C 0.457650490 0.639303450 0.193493290 C13 C 0.368326280 0.693300540 0.163415350 C14 C 0.273464130 0.762731300 0.186584810 C15 C 0.268134860 0.777692300 0.239555100 O1 O 0.269248440 0.828201090 0.345139880 O2 O 0.595378220 0.758415640 0.579201140 H1 H 0.482097190 0.559278000 0.346416630 H2 H 0.402646580 0.848132100 0.418242250 H3 H 0.466322360 0.834873500 0.504739030 H4 H 0.754381080 0.537980910 0.546550510 H5 H 0.770113940 0.430114240 0.457460730 H6 H 0.635693260 0.522918240 0.391510630 H7 H 0.522683080 0.612824810 0.269469230 H8 H 0.531713750 0.586387020 0.175582930 H9 H 0.372611110 0.681720720 0.122034400 H10 H 0.203958100 0.805136260 0.163213280 H11 H 0.195797930 0.832052300 0.258451190 H12 H 0.652338140 0.710001630 0.600928170 #END data_NPL2016_Tm_ILIMEV02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 11.9618 _cell_length_b 13.3024 _cell_length_c 7.5193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.733088440 0.196957950 0.409310360 O2 O 0.412891930 0.659718070 0.377467880 C1 C 0.647341330 0.159733640 0.350434250 C2 C 0.552175550 0.223805020 0.294245590 C3 C 0.542069860 0.317555960 0.358050760 C4 C 0.453854690 0.389995010 0.317343250 C5 C 0.470113260 0.490308370 0.367015280 C6 C 0.390240650 0.563185340 0.327311220 C7 C 0.291855350 0.536044440 0.240153860 C8 C 0.274522300 0.435849690 0.192961020 C9 C 0.354201530 0.363206550 0.230247530 C10 C 0.634204530 0.047602980 0.344431790 C11 C 0.538747530 -0.000804420 0.279105490 C12 C 0.532292210 -0.105273790 0.277823840 C13 C 0.621093490 -0.162505770 0.341578480 C14 C 0.716644720 -0.114962550 0.406802310 C15 C 0.723124400 -0.010833880 0.407880200 H1 H 0.345265100 0.698827870 0.372779720 H2 H 0.489881920 0.192811250 0.205463170 H3 H 0.608543080 0.343708580 0.445029190 H4 H 0.545570470 0.512970280 0.435826960 H5 H 0.229384450 0.592607700 0.209395280 H6 H 0.197575970 0.414917890 0.126502890 H7 H 0.338736720 0.285680620 0.194281000 H8 H 0.468462880 0.042220390 0.230143450 H9 H 0.457910950 -0.141929900 0.227184070 H10 H 0.615942220 -0.243857300 0.340565480 H11 H 0.785900000 -0.159346230 0.456506740 H12 H 0.796398740 0.027839020 0.457380380 #END data_NPL2016_Tm_INDIGO03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.3147 _cell_length_b 6.0378 _cell_length_c 12.3624 _cell_angle_alpha 90.0 _cell_angle_beta 115.5769 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047224270 0.090134760 0.020797870 C2 C 0.097474660 0.192000150 0.141783380 C3 C 0.194293480 0.383259730 0.141026580 C4 C 0.272750860 0.543653040 0.227356940 C5 C 0.355301560 0.709756110 0.200233300 C6 C 0.358413600 0.713672470 0.087821270 C7 C 0.281088920 0.553982330 0.000560660 C8 C 0.199011730 0.387885270 0.028493220 C9 C -0.046250620 -0.091561850 -0.020263870 C10 C -0.095677410 -0.193911410 -0.141030180 C11 C -0.193658310 -0.384128980 -0.140762480 C12 C -0.271787680 -0.544700350 -0.227073050 C13 C -0.356125370 -0.709198800 -0.200638960 C14 C -0.361412230 -0.711283740 -0.088957860 C15 C -0.284575930 -0.551248480 -0.001789360 C16 C -0.200627070 -0.386839380 -0.029007450 N1 N 0.114922160 0.208961960 -0.040833700 N2 N -0.116970230 -0.207525480 0.040262650 O1 O 0.062527290 0.121495920 0.220240280 O2 O -0.059582300 -0.124409620 -0.219094610 H1 H 0.267905530 0.537083570 0.313306300 H2 H 0.417317440 0.836885600 0.265562160 H3 H 0.423113510 0.844606160 0.068052880 H4 H 0.285133770 0.558961080 -0.085672990 H5 H 0.081792710 0.193252990 -0.129715310 H6 H -0.265274470 -0.539541920 -0.312452750 H7 H -0.417850000 -0.836509110 -0.265935820 H8 H -0.427463540 -0.841013160 -0.069710990 H9 H -0.290370670 -0.554713300 0.083846810 H10 H -0.083472350 -0.192351650 0.129233590 #END data_NPL2016_Tm_INDIGO04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 10.1179 _cell_length_b 5.9392 _cell_length_c 11.0646 _cell_angle_alpha 90.0 _cell_angle_beta 108.7351 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.514552560 0.228961410 0.618375780 N2 N 0.486236090 -0.227211990 0.380870610 C1 C 0.466441640 0.090467010 0.513272090 C2 C 0.325974730 0.172169490 0.433334570 C3 C 0.300596980 0.370454600 0.501914310 C4 C 0.188431920 0.518943380 0.474990290 C5 C 0.193938040 0.695308220 0.559073360 C6 C 0.310810800 0.721093710 0.668461790 C7 C 0.423945720 0.573979190 0.697014780 C8 C 0.417621240 0.397716800 0.612424520 C9 C 0.533593790 -0.091638440 0.487383030 C10 C 0.674030750 -0.173737430 0.567045550 C11 C 0.699509510 -0.370827220 0.497568570 C12 C 0.811566030 -0.519478230 0.524093170 C13 C 0.806054260 -0.694862950 0.439406390 C14 C 0.689284110 -0.719537460 0.329822300 C15 C 0.576321410 -0.572103460 0.301590950 C16 C 0.582670600 -0.396791960 0.386764430 O1 O 0.253535920 0.084123880 0.333973750 O2 O 0.746315450 -0.087035390 0.666885390 H1 H 0.609339580 0.215190020 0.685234000 H2 H 0.099512490 0.495187410 0.389728400 H3 H 0.108220150 0.813444570 0.540540880 H4 H 0.313467050 0.859579700 0.733017320 H5 H 0.513361910 0.596199890 0.781991340 H6 H 0.389453900 -0.216498300 0.316896320 H7 H 0.900360900 -0.496711710 0.609571930 H8 H 0.891665090 -0.813149740 0.457647880 H9 H 0.686587530 -0.857352580 0.264838550 H10 H 0.487031810 -0.593321120 0.216404400 #END data_NPL2016_Tm_IQAREY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 9.0991 _cell_length_b 19.4896 _cell_length_c 5.2125 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167776250 0.224074700 0.314323960 C2 C 0.028341640 0.190671770 0.208879680 C3 C 0.018312000 0.116834500 0.297088020 C4 C 0.112080230 0.094166210 0.492684670 C5 C 0.230296560 0.142600960 0.583652510 C6 C 0.103426590 0.027077420 0.582698840 C7 C 0.001435960 -0.018267260 0.478463800 C8 C -0.090259380 0.003592230 0.280767910 C9 C -0.081430460 0.070744480 0.190503830 C10 C 0.185002620 0.299764660 0.261187190 O1 O 0.351141410 0.145129060 0.410430450 O2 O 0.292363700 0.187129070 0.202064650 O3 O 0.178780220 0.211142220 0.581122680 H1 H -0.067552880 0.219774680 0.274635200 H2 H 0.030670780 0.193305170 -0.000537290 H3 H 0.275537320 0.130319660 0.771599710 H4 H 0.177410070 0.010125340 0.733134160 H5 H -0.005648730 -0.070419680 0.549358820 H6 H -0.168622320 -0.031687840 0.196392640 H7 H -0.153214340 0.087547780 0.036628730 H8 H 0.101138050 0.328639660 0.365007210 H9 H 0.293258010 0.316159930 0.326208490 H10 H 0.174465090 0.309941950 0.056194480 #END data_NPL2016_Tm_IQAREY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.4246 _cell_length_b 20.2964 _cell_length_c 5.6448 _cell_angle_alpha 90.0 _cell_angle_beta 99.8774 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159621780 0.046291740 0.512502600 C2 C -0.017574120 0.027300560 0.499843400 C3 C -0.125067900 0.067712590 0.311844680 C4 C -0.054394530 0.108914430 0.160363980 C5 C 0.126514300 0.114896160 0.207289860 C6 C -0.149778690 0.145023610 -0.019742340 C7 C -0.316890660 0.140122920 -0.052079550 C8 C -0.388007560 0.099181350 0.097876810 C9 C -0.292406310 0.063102140 0.278249290 C10 C 0.279949780 0.000798820 0.659256890 O1 O 0.185397180 0.155909670 0.408113680 O2 O 0.179366880 0.112560770 0.613314570 O3 O 0.196594940 0.053017130 0.278100080 H1 H -0.049728290 0.034950370 0.677353990 H2 H -0.032773270 -0.025214380 0.457081980 H3 H 0.176897040 0.134197640 0.056039730 H4 H -0.093175500 0.177061590 -0.134675280 H5 H -0.391119030 0.168055900 -0.192906920 H6 H -0.518068630 0.095230990 0.074186400 H7 H -0.348425770 0.031107730 0.394029500 H8 H 0.265427630 -0.049189740 0.587564970 H9 H 0.261235020 0.000189200 0.845846710 H10 H 0.401235750 0.018365160 0.652286910 C11 C 0.836178830 0.870145510 0.986533000 C12 C 1.013268630 0.889198030 0.997879780 C13 C 1.121503590 0.849132760 1.186100840 C14 C 1.051572620 0.808002830 1.338635020 C15 C 0.870786740 0.801505230 1.291732140 C16 C 1.147599200 0.772308150 1.519287650 C17 C 1.314635210 0.777573410 1.551135120 C18 C 1.385017250 0.818430450 1.400066530 C19 C 1.288764010 0.854096130 1.219150260 C20 C 0.715464460 0.915795510 0.841306820 O4 O 0.812455120 0.760443900 1.090663540 O5 O 0.815961400 0.804006180 0.885244990 O6 O 0.799837830 0.863256210 1.221288960 H11 H 1.044847990 0.881326040 0.820133120 H12 H 1.028397990 0.941774600 1.039596250 H13 H 0.820737230 0.781969280 1.442931710 H14 H 1.091562770 0.740300570 1.634996180 H15 H 1.389372010 0.749971320 1.692393890 H16 H 1.515015250 0.822646950 1.423322460 H17 H 1.344212960 0.886050990 1.102572350 H18 H 0.594351710 0.898182790 0.849289990 H19 H 0.733457740 0.916859100 0.654442620 H20 H 0.729869340 0.965595800 0.914818940 #END data_NPL2016_Tm_IRUFEH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.614 _cell_length_b 8.0004 _cell_length_c 11.2984 _cell_angle_alpha 90.0 _cell_angle_beta 105.0544 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.034759240 0.244769890 0.798807180 Cl2 Cl 0.255287350 0.548243100 1.008416530 N1 N 0.352165410 0.079786830 1.108626230 C1 C 0.232583880 0.048784640 0.994487270 C2 C 0.179714510 0.220063720 0.940435260 C3 C 0.264042080 0.336064100 1.020532160 C4 C 0.378404540 0.249946570 1.133532380 O1 O 0.183287710 -0.084759600 0.949997210 O2 O 0.471273920 0.312807830 1.224778470 H1 H 0.406439500 -0.011047660 1.169055420 #END data_NPL2016_Tm_IRUFEH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-y,1/2+x,3/4+z 4 1/2+y,1/2-x,1/4+z 5 1/2-x,1/2+y,3/4-z 6 1/2+x,1/2-y,1/4-z 7 +y,+x,-z 8 -y,-x,1/2-z _cell_length_a 5.6651 _cell_length_b 5.6651 _cell_length_c 39.4136 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.857223690 0.938377740 0.066582790 Cl2 Cl 0.366085320 0.837684360 0.014622680 O1 O 0.794966680 0.516802070 0.119185750 O2 O 0.151751270 0.384499940 0.051177890 N1 N 0.456370010 0.397565130 0.090619790 C1 C 0.653223080 0.538754470 0.096823870 C2 C 0.647414170 0.723889770 0.069215980 C3 C 0.459749130 0.685423790 0.049359370 C4 C 0.327928970 0.472003230 0.062395170 H1 H 0.410084220 0.256297460 0.104725220 #END data_NPL2016_Tm_ISUNAL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.2462 _cell_length_b 11.0764 _cell_length_c 16.7483 _cell_angle_alpha 82.663 _cell_angle_beta 72.6275 _cell_angle_gamma 81.4049 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.291710090 0.996513320 0.454401070 N2 N 0.187547700 0.809639440 0.526681820 N3 N 0.337144920 0.820736310 0.386818490 C1 C 0.270593890 0.877742680 0.458739730 C2 C 0.120159570 0.865930660 0.597314770 C3 C 0.132384790 0.989921420 0.599290830 C4 C 0.221259370 1.052456490 0.525002760 C5 C 0.026139950 0.791987860 0.672354550 C6 C -0.061589290 0.698666700 0.662431240 C7 C -0.154627930 0.630792190 0.732169760 C8 C -0.160349230 0.654553290 0.812779470 C9 C -0.072493100 0.746730670 0.823228400 C10 C 0.019551180 0.815404240 0.753495800 C11 C 0.239763000 1.184404200 0.520492310 C12 C 0.108304920 1.265775190 0.565973310 C13 C 0.125989350 1.389866230 0.559776100 C14 C 0.275198010 1.434107660 0.508053560 C15 C 0.405986870 1.353812480 0.461856380 C16 C 0.387860020 1.230032580 0.467439860 H1 H 0.415063680 0.861239540 0.335629890 H2 H 0.335591760 0.729543120 0.391066620 H3 H 0.076058150 1.035631560 0.656057750 H4 H -0.054666280 0.680614960 0.599436500 H5 H -0.222955070 0.559253820 0.723731830 H6 H -0.232528080 0.601337440 0.867138740 H7 H -0.075150060 0.764883250 0.885709800 H8 H 0.089396420 0.885913030 0.762004060 H9 H -0.009181150 1.232182530 0.605203120 H10 H 0.022776610 1.452122270 0.594864750 H11 H 0.289102270 1.530741590 0.503346570 H12 H 0.521976970 1.387953250 0.421199940 H13 H 0.487115490 1.166986680 0.430912470 N4 N 0.610294090 0.111352200 0.135733740 N5 N 0.549295830 -0.073360700 0.224964460 N6 N 0.482445060 0.115914680 0.277812370 C17 C 0.548335640 0.048702430 0.210084520 C18 C 0.620323020 -0.138498770 0.158580150 C19 C 0.692094300 -0.082559790 0.078682380 C20 C 0.682150260 0.045347710 0.069823900 C21 C 0.630890130 -0.273789960 0.174516460 C22 C 0.682585210 -0.331818910 0.243593490 C23 C 0.701441150 -0.458952910 0.256962090 C24 C 0.668236400 -0.529574620 0.201712110 C25 C 0.616603400 -0.472425670 0.132806970 C26 C 0.599340520 -0.345204010 0.118892010 C27 C 0.752477120 0.114094070 -0.012288840 C28 C 0.759182200 0.069179560 -0.087762400 C29 C 0.824224520 0.135496170 -0.164226470 C30 C 0.883533900 0.247503530 -0.166258840 C31 C 0.876015280 0.293385810 -0.091342150 C32 C 0.809970260 0.227623530 -0.014899860 H14 H 0.445842110 0.205495410 0.265397280 H15 H 0.414539410 0.075561810 0.332338460 H16 H 0.756999100 -0.136719680 0.026613970 H17 H 0.706594720 -0.275821480 0.286363330 H18 H 0.742370300 -0.503136900 0.310441460 H19 H 0.682511880 -0.628688930 0.212341130 H20 H 0.589669230 -0.526902790 0.089943010 H21 H 0.558552210 -0.300676390 0.065453460 H22 H 0.710765770 -0.016901100 -0.086612420 H23 H 0.827712080 0.100083210 -0.222199500 H24 H 0.934553610 0.299028870 -0.225865250 H25 H 0.921504960 0.380695090 -0.092606100 H26 H 0.801448190 0.262586060 0.043838380 #END data_NPL2016_Tm_ISUNAL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3713 _cell_length_b 8.0603 _cell_length_c 22.125 _cell_angle_alpha 90.0 _cell_angle_beta 124.3934 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.308146010 0.326468940 0.601235380 N2 N 0.229742950 0.300608400 0.654393310 N3 N 0.164603600 0.342901070 0.530475810 C1 C 0.231607630 0.157505140 0.775058920 C2 C 0.226544960 0.125364610 0.834164560 C3 C 0.284071190 0.196282750 0.902301430 C4 C 0.346838520 0.299351890 0.911049530 C5 C 0.352459640 0.330349540 0.852101580 C6 C 0.294668400 0.260332700 0.783468360 C7 C 0.301364270 0.287572300 0.720707690 C8 C 0.379019490 0.290368140 0.730184960 C9 C 0.379433730 0.309780280 0.667615550 C10 C 0.458244180 0.312705780 0.671294790 C11 C 0.530436550 0.232072450 0.727500570 C12 C 0.603645940 0.235977170 0.729768690 C13 C 0.605787580 0.320750550 0.675987340 C14 C 0.534027690 0.400382300 0.619524860 C15 C 0.460693460 0.395591500 0.616922250 C16 C 0.236881710 0.321994900 0.597973170 H1 H 0.186899880 0.104579000 0.721676710 H2 H 0.177722960 0.044777310 0.827167370 H3 H 0.279896780 0.171551440 0.948293870 H4 H 0.391318900 0.355934370 0.963739880 H5 H 0.400911420 0.411756060 0.858906330 H6 H 0.436287800 0.277760120 0.783932320 H7 H 0.529037080 0.163402990 0.768874200 H8 H 0.658910620 0.172032690 0.773310860 H9 H 0.662915960 0.324082500 0.677881260 H10 H 0.535280130 0.466106050 0.577412570 H11 H 0.404248220 0.455337140 0.573069240 H12 H 0.109487750 0.313757000 0.522327440 H13 H 0.169760880 0.335011650 0.487787360 N4 N 0.086504910 0.737212000 0.451193680 N5 N 0.005289390 0.729031400 0.502121290 N6 N -0.055067160 0.687445880 0.378909420 C17 C -0.000949760 0.858741260 0.621589770 C18 C -0.008523420 0.879783280 0.679957120 C19 C 0.050071930 0.809221510 0.747882870 C20 C 0.116469380 0.717810880 0.757203860 C21 C 0.124588580 0.698055100 0.699017140 C22 C 0.065671230 0.767474470 0.630575080 C23 C 0.075097970 0.752806790 0.568797480 C24 C 0.152942960 0.773011420 0.579597780 C25 C 0.155754490 0.765009900 0.517904920 C26 C 0.234788790 0.786582010 0.522797530 C27 C 0.302920860 0.872718980 0.580932420 C28 C 0.376384150 0.891635710 0.584305390 C29 C 0.382908680 0.824554200 0.529704730 C30 C 0.315227730 0.739509570 0.471372740 C31 C 0.241633880 0.721382680 0.467727620 C32 C 0.014851850 0.719735950 0.446643790 H14 H -0.046433080 0.911508160 0.568366900 H15 H -0.060134300 0.951439000 0.672552110 H16 H 0.043943920 0.825280990 0.793287580 H17 H 0.161870580 0.661664440 0.809747500 H18 H 0.175968460 0.625975580 0.706202810 H19 H 0.208437710 0.794113000 0.633738110 H20 H 0.298149610 0.927963110 0.623055680 H21 H 0.428406970 0.959571430 0.629383690 H22 H 0.440241330 0.839068800 0.532442120 H23 H 0.319863910 0.687391380 0.428627800 H24 H 0.188303500 0.656980390 0.422506970 H25 H -0.111705680 0.698030850 0.370237630 H26 H -0.050308870 0.703235560 0.336291580 #END data_NPL2016_Tm_IWUKAM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 8.1917 _cell_length_b 12.75 _cell_length_c 18.8759 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.299724570 0.265188820 0.247959100 N2 N 0.362285510 0.095772600 0.292167080 N3 N 0.205038280 0.113974310 0.187305640 N4 N 0.451544660 0.244591430 0.351227650 N5 N 0.455545340 0.351834080 0.357859140 N6 N 0.266310580 -0.050803730 0.231736420 N7 N 0.317126910 -0.112672630 0.287113140 N8 N 0.149748890 0.281419730 0.144461670 N9 N 0.060951770 0.236673480 0.090572270 C1 C 0.366936110 0.199984220 0.294726040 C2 C 0.278242820 0.057802270 0.237474560 C3 C 0.221628020 0.217255380 0.195323880 C4 C 0.546777460 0.369786250 0.413984440 C5 C 0.603565200 0.274395920 0.444586020 C6 C 0.541733300 0.194695410 0.403952550 C7 C 0.579701320 0.479446670 0.438387880 C8 C 0.566665570 0.079354920 0.411809130 C9 C 0.292891180 -0.209662130 0.265711420 C10 C 0.226967400 -0.212290410 0.195784720 C11 C 0.210530660 -0.110100240 0.174668220 C12 C 0.333104350 -0.300252050 0.312751990 C13 C 0.151276180 -0.068163530 0.105517250 C14 C 0.010301920 0.315923670 0.051723290 C15 C 0.066020080 0.413548140 0.079630030 C16 C 0.155092780 0.390425990 0.138967030 C17 C -0.092217230 0.297725590 -0.012548500 C18 C 0.242880390 0.463471940 0.187544760 H1 H 0.679942630 0.265430940 0.490716490 H2 H 0.466333110 0.524216030 0.441588010 H3 H 0.661002060 0.520082110 0.401547450 H4 H 0.637175760 0.479376640 0.490533230 H5 H 0.638598880 0.047579040 0.368060430 H6 H 0.632560170 0.065487330 0.461196580 H7 H 0.452228910 0.035958840 0.411976390 H8 H 0.196431140 -0.280579590 0.164796840 H9 H 0.225972240 -0.349800990 0.321416840 H10 H 0.376665500 -0.271761170 0.363802710 H11 H 0.427896900 -0.349497800 0.289073270 H12 H 0.133669280 -0.133917670 0.069298410 H13 H 0.037639700 -0.024395250 0.111164620 H14 H 0.238418110 -0.013501990 0.082189090 H15 H 0.043859170 0.490915390 0.058650860 H16 H -0.212177690 0.334454860 -0.006800000 H17 H -0.109198050 0.213811010 -0.020733530 H18 H -0.034744580 0.331179440 -0.059712580 H19 H 0.233366160 0.542683920 0.166019730 H20 H 0.371334970 0.442680650 0.193011190 H21 H 0.192914240 0.461611700 0.241094080 #END data_NPL2016_Tm_IWUKAM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 7.5589 _cell_length_b 12.4787 _cell_length_c 20.6022 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.659587750 0.333944850 0.501419990 N2 N 0.757702080 0.350031660 0.610332530 N3 N 0.699812380 0.506087190 0.548007330 N4 N 0.720707990 0.182537310 0.563404550 N5 N 0.663189360 0.120483360 0.512467570 N6 N 0.593836100 0.487098130 0.442527220 N7 N 0.597790310 0.596636660 0.436205990 N8 N 0.802916790 0.520119210 0.653527800 N9 N 0.893661640 0.475320080 0.704517530 C1 C 0.712813740 0.293669130 0.558028670 C2 C 0.751989530 0.455716160 0.601583590 C3 C 0.652738910 0.440428390 0.500016710 C4 C 0.847146500 0.161039250 0.678920510 C5 C 0.772611800 0.120609960 0.616435980 C6 C 0.747307140 0.016720760 0.597190970 C7 C 0.678994140 0.020955980 0.532715330 C8 C 0.628499980 -0.070555850 0.489802590 C9 C 0.493318180 0.319748940 0.379477320 C10 C 0.519825070 0.437270140 0.388458520 C11 C 0.477964650 0.519335430 0.347028600 C12 C 0.528982670 0.616015530 0.378682790 C13 C 0.512272420 0.728312400 0.353896130 C14 C 0.667445580 0.699858160 0.618685360 C15 C 0.768810250 0.628528480 0.663332970 C16 C 0.842357090 0.651705290 0.722437010 C17 C 0.918717260 0.554499700 0.745727990 C18 C 1.016865770 0.536639090 0.807721250 H1 H 0.913679480 0.094726320 0.703361570 H2 H 0.744115700 0.193445750 0.710512440 H3 H 0.940960050 0.226004190 0.671454070 H4 H 0.775516270 -0.053750800 0.625664010 H5 H 0.599334790 -0.041295550 0.441118520 H6 H 0.511683770 -0.112045050 0.508567350 H7 H 0.735528480 -0.129285910 0.486768610 H8 H 0.429415420 0.306820680 0.332623390 H9 H 0.411400810 0.285361720 0.417772440 H10 H 0.617930440 0.275860330 0.381164780 H11 H 0.417956720 0.511126030 0.299807500 H12 H 0.642338140 0.765751310 0.349200510 H13 H 0.434447020 0.777254320 0.387332420 H14 H 0.447979820 0.729506780 0.306498870 H15 H 0.643586820 0.775917910 0.643316220 H16 H 0.540397660 0.664699520 0.605355290 H17 H 0.737296860 0.713631250 0.573131670 H18 H 0.840609650 0.728620690 0.746285010 H19 H 1.046219340 0.451660340 0.813515930 H20 H 0.938854110 0.563464190 0.849364920 H21 H 1.141343890 0.581367220 0.808228330 #END data_NPL2016_Tm_JARPEX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.1375 _cell_length_b 4.6616 _cell_length_c 21.2856 _cell_angle_alpha 90.0 _cell_angle_beta 116.46 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354888060 1.008360110 0.406332160 C2 C 0.305740630 0.892571690 0.371585170 C3 C 0.295487510 0.685955350 0.315681230 C4 C 0.329445750 0.603695610 0.296190730 C5 C 0.377804840 0.713288070 0.329060800 C6 C 0.412015420 0.622113620 0.307142050 C7 C 0.458372150 0.727468230 0.338753550 C8 C 0.471291810 0.927522200 0.393263900 C9 C 0.438120250 1.020111950 0.415610370 C10 C 0.390894530 0.915550830 0.384187910 C11 C 0.351830630 1.485904840 0.535312030 C12 C 0.398416400 1.595918310 0.569549840 C13 C 0.409467190 1.791885150 0.623689830 C14 C 0.374737400 1.879663470 0.644155080 C15 C 0.328412000 1.769107470 0.609790840 C16 C 0.316789440 1.572838540 0.555519140 N1 N 0.338412580 1.288221740 0.480358260 N2 N 0.368895410 1.195647370 0.458464750 O1 O 0.274154990 0.967873770 0.389212780 H1 H 0.259240560 0.602592570 0.290698240 H2 H 0.320632340 0.448854350 0.254131660 H3 H 0.401438340 0.467126490 0.264854780 H4 H 0.484503620 0.656005460 0.321517970 H5 H 0.507572340 1.010958410 0.418241510 H6 H 0.448150170 1.174694040 0.457672470 H7 H 0.425028430 1.526344540 0.553272140 H8 H 0.445573080 1.877036270 0.650198690 H9 H 0.383726160 2.032646490 0.686457950 H10 H 0.301145810 1.835704660 0.625233950 H11 H 0.280785630 1.486225840 0.528628200 H12 H 0.303976380 1.206805350 0.455262080 #END data_NPL2016_Tm_JARPEX03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.6309 _cell_length_b 18.9971 _cell_length_c 25.8401 _cell_angle_alpha 90.0 _cell_angle_beta 90.5155 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.232726170 0.511452230 0.239831600 C2 C 0.321390440 0.458563470 0.276980970 C3 C 0.527718860 0.477638470 0.308005740 C4 C 0.633643130 0.541143650 0.303174780 C5 C 0.550968030 0.594033050 0.267275170 C6 C 0.666292040 0.659432810 0.263505530 C7 C 0.586682570 0.710071240 0.229047880 C8 C 0.388629670 0.695875510 0.197568900 C9 C 0.272528950 0.631786600 0.200701040 C10 C 0.350734600 0.579710280 0.235426850 C11 C -0.260362540 0.426332910 0.178776130 C12 C -0.367417350 0.360110590 0.182786450 C13 C -0.560916320 0.343550010 0.151352030 C14 C -0.648662060 0.392486950 0.115865410 C15 C -0.540802370 0.458376840 0.112079730 C16 C -0.347346730 0.475734990 0.143231150 O1 O 0.224239550 0.399839150 0.281732840 N1 N 0.047497920 0.500253550 0.209008770 N2 N -0.066161810 0.440586220 0.211247120 H1 H 0.590944850 0.438214120 0.335083930 H2 H 0.787621870 0.553842600 0.326982730 H3 H 0.819391680 0.669607350 0.288157570 H4 H 0.676649960 0.760333710 0.226407480 H5 H 0.325343570 0.735362200 0.170487700 H6 H 0.119607220 0.620927980 0.176380080 H7 H -0.002946560 0.404039350 0.237615130 H8 H -0.298407270 0.322173810 0.210428490 H9 H -0.643160940 0.292198180 0.154613010 H10 H -0.799491310 0.379463370 0.091382130 H11 H -0.608154470 0.496690010 0.084555990 H12 H -0.262409660 0.526604620 0.140632350 C17 C 0.313541450 0.796141930 0.030118380 C18 C 0.251463550 0.856418400 0.063260980 C19 C 0.054437910 0.846918320 0.098436890 C20 C -0.067636700 0.785712600 0.100519310 C21 C -0.012268570 0.725986650 0.068371060 C22 C -0.144291920 0.663372380 0.071645830 C23 C -0.091065610 0.606214700 0.040711960 C24 C 0.096645290 0.610949870 0.005684390 C25 C 0.228819540 0.672162630 0.001861940 C26 C 0.177776750 0.730687560 0.033012600 C27 C 0.807434190 0.858234340 -0.042381890 C28 C 0.908511130 0.924281670 -0.051584750 C29 C 1.095686350 0.930438200 -0.085956240 C30 C 1.182291380 0.871267510 -0.111454730 C31 C 1.080070360 0.805628080 -0.102175520 C32 C 0.893461280 0.798583100 -0.067799410 O2 O 0.362687820 0.913219510 0.061408020 N3 N 0.492268620 0.797596000 -0.002793540 N4 N 0.618894640 0.854604660 -0.007552770 H13 H 0.011396970 0.891557730 0.122672010 H14 H -0.214314080 0.780303600 0.127216920 H15 H -0.289277390 0.660580080 0.098921960 H16 H -0.193806600 0.558169730 0.043487830 H17 H 0.138979740 0.566362850 -0.018728710 H18 H 0.373202040 0.675813840 -0.025318020 H19 H 0.571264540 0.897267530 0.014860540 H20 H 0.839527960 0.970232320 -0.031884240 H21 H 1.173442180 0.981696680 -0.092938760 H22 H 1.328069080 0.876193150 -0.138276590 H23 H 1.146929890 0.759374780 -0.121804790 H24 H 0.813378990 0.747984680 -0.060152900 #END data_NPL2016_Tm_JARXUV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.1937 _cell_length_b 8.0167 _cell_length_c 19.9747 _cell_angle_alpha 90.0 _cell_angle_beta 115.6759 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800651460 0.033890230 0.512565730 C2 C 0.674745910 0.098135020 0.447177660 C3 C 0.659863250 0.065895500 0.373859730 C4 C 0.537260600 0.133040760 0.312368670 C5 C 0.418833170 0.237077330 0.318710850 C6 C 0.427213880 0.270651650 0.387228720 C7 C 0.553683340 0.203961990 0.452930830 C8 C 0.562983140 0.242091800 0.522716110 C9 C 0.685792590 0.179309700 0.587567800 C10 C 0.693278840 0.220681500 0.658525280 C11 C 0.812840380 0.159586630 0.722342280 C12 C 0.931274760 0.051450570 0.718357950 C13 C 0.928623570 0.009461190 0.651550560 C14 C 0.807299170 0.072179800 0.582921750 C15 C 0.939959770 -0.060296340 0.509056650 C16 C 0.851748650 -0.339005880 0.473271760 C17 C 0.789478770 -0.455748810 0.407869380 C18 C 1.051604400 0.055563050 0.490522140 C19 C 1.189859030 -0.038908310 0.486094410 C20 C 1.319064650 -0.099557900 0.551208930 C21 C 1.184005240 -0.072600950 0.415512130 C22 C 1.147072860 0.331387450 0.528261140 C23 C 1.334038890 -0.070652940 0.624790250 C24 C 1.443364280 -0.198998500 0.544854660 C25 C 1.308724380 -0.173509090 0.410280580 C26 C 1.059873110 -0.012123980 0.347172140 C27 C 1.211648000 0.445794570 0.594467740 C28 C 1.459979060 -0.134471300 0.685945090 C29 C 1.573147950 -0.262490310 0.610230520 C30 C 1.434344950 -0.233718050 0.474830640 C31 C 1.301899500 -0.210938380 0.339088110 C32 C 1.057948600 -0.050161630 0.280121210 C33 C 1.581767810 -0.231844440 0.679011380 C34 C 1.179864300 -0.151911880 0.275571390 O1 O 0.889333510 -0.189117630 0.453141950 O2 O 0.866327130 -0.369677850 0.534770620 O3 O 1.103597970 0.182960270 0.547012230 O4 O 1.135356810 0.362417110 0.467261270 H1 H 0.744842550 -0.016166460 0.366695690 H2 H 0.529876610 0.105736540 0.257831590 H3 H 0.322528290 0.288722110 0.269220770 H4 H 0.337786300 0.349487580 0.393285870 H5 H 0.472525020 0.323244790 0.526647600 H6 H 0.600751360 0.302019100 0.660300610 H7 H 0.817372310 0.191590280 0.775920250 H8 H 1.024282770 0.000332350 0.769070240 H9 H 1.019358770 -0.075740920 0.651432540 H10 H 1.010447430 -0.121575030 0.561528890 H11 H 0.670542290 -0.413050290 0.367806270 H12 H 0.869108260 -0.454222380 0.380256180 H13 H 0.779855950 -0.581020460 0.426472160 H14 H 0.981096990 0.118087350 0.438362110 H15 H 1.246252820 0.006048650 0.632478240 H16 H 0.965886560 0.067745410 0.347644920 H17 H 1.328039400 0.398172480 0.634953680 H18 H 1.130170410 0.447914330 0.621120430 H19 H 1.227047040 0.570425770 0.576995850 H20 H 1.467278260 -0.109868270 0.740679470 H21 H 1.664934500 -0.336475330 0.603702030 H22 H 1.527450210 -0.309872360 0.470468210 H23 H 1.396940670 -0.287581380 0.336887670 H24 H 0.962637360 -0.000938450 0.229640470 H25 H 1.680649900 -0.280957480 0.728255510 H26 H 1.175855560 -0.180860060 0.221807790 #END data_NPL2016_Tm_JARXUV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.5364 _cell_length_b 9.9748 _cell_length_c 15.8519 _cell_angle_alpha 90.0 _cell_angle_beta 113.1422 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.522711030 0.082587720 0.116252430 C2 C 0.665790130 0.134731620 0.175026550 C3 C 0.809074340 0.075671220 0.186261040 C4 C 0.944582510 0.131768250 0.242088710 C5 C 0.948714710 0.251710240 0.291363890 C6 C 0.815476620 0.310919910 0.283956520 C7 C 0.671382430 0.255327110 0.226681850 C8 C 0.535925770 0.317099240 0.219022820 C9 C 0.394133250 0.265112230 0.163086950 C10 C 0.256757630 0.330391130 0.155983410 C11 C 0.117655320 0.281384160 0.100113500 C12 C 0.108751610 0.162773190 0.048703220 C13 C 0.237533890 0.097072990 0.053734190 C14 C 0.386291230 0.145371960 0.110485920 C15 C 0.519800380 -0.028370620 0.050796780 C16 C 0.470522590 -0.262281970 0.060713840 C17 C 0.341406380 -0.360732000 0.037573320 C18 C 0.467848500 0.024147140 -0.049044120 C19 C 0.465389150 -0.086348400 -0.114698900 C20 C 0.322637430 -0.134150390 -0.177098150 C21 C 0.602037300 -0.147609050 -0.109838430 C22 C 0.517066560 0.257958650 -0.059536660 C23 C 0.179296960 -0.075300690 -0.188227170 C24 C 0.317405950 -0.250831870 -0.232230580 C25 C 0.594540970 -0.263599480 -0.165720130 C26 C 0.750639580 -0.101516100 -0.050998200 C27 C 0.646176830 0.356461830 -0.036147750 C28 C 0.044060590 -0.127628670 -0.247606640 C29 C 0.173566630 -0.302595160 -0.293117590 C30 C 0.452940310 -0.312388340 -0.224638270 C31 C 0.732030470 -0.328012460 -0.159286670 C32 C 0.879534570 -0.166061800 -0.046890160 C33 C 0.040237960 -0.243455630 -0.300638460 C34 C 0.870939330 -0.281340680 -0.101282660 O1 O 0.415054900 -0.134812420 0.048044720 O2 O 0.603380080 -0.289820260 0.085271500 O3 O 0.572547460 0.130518470 -0.046446490 O4 O 0.384168940 0.285540080 -0.084365820 H1 H 0.812232250 -0.016717270 0.151548860 H2 H 1.050571580 0.083528910 0.249389440 H3 H 1.057441590 0.294730410 0.335017060 H4 H 0.816128030 0.401804290 0.321665610 H5 H 0.540988740 0.408404450 0.257340320 H6 H 0.265928340 0.420417270 0.196171460 H7 H 0.014016040 0.331918140 0.094963650 H8 H -0.002096530 0.123379540 0.005134050 H9 H 0.226717710 0.005160590 0.015951930 H10 H 0.630705840 -0.074422220 0.070688980 H11 H 0.261730930 -0.329645360 0.067813620 H12 H 0.279559450 -0.361973490 -0.036945110 H13 H 0.386560680 -0.460124920 0.061379530 H14 H 0.356875370 0.070065630 -0.068874680 H15 H 0.175887450 0.013892050 -0.150478840 H16 H 0.761446430 -0.011988640 -0.010877280 H17 H 0.730555900 0.322028730 -0.061827340 H18 H 0.702268920 0.362898270 0.038612070 H19 H 0.601741770 0.454495210 -0.063958760 H20 H -0.061950330 -0.079605850 -0.254721190 H21 H 0.173171640 -0.390509530 -0.333469330 H22 H 0.448095150 -0.400750260 -0.265634860 H23 H 0.723095460 -0.415338500 -0.201852770 H24 H 0.990249130 -0.128315050 -0.001721060 H25 H -0.068305910 -0.283507740 -0.347085580 H26 H 0.974666310 -0.331112850 -0.096739730 #END data_NPL2016_Tm_JATFUF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z _cell_length_a 8.5237 _cell_length_b 6.9095 _cell_length_c 14.4989 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.628543950 0.249830530 0.478475730 N2 N 0.421839270 0.250152900 0.588771440 N3 N 0.362711890 0.250256160 0.428386750 O1 O 0.681403010 0.249786060 0.630017960 O2 O 0.172177720 0.250629920 0.539921860 O3 O 0.559500730 0.249768750 0.325703090 C1 C 0.571916070 0.249956480 0.564698660 C2 C 0.323135370 0.250387340 0.516830220 C3 C 0.518044680 0.249955450 0.414106010 C4 C 0.628726670 0.249993270 0.724189210 C5 C 0.059717960 0.248635040 0.466075990 C6 C 0.724511410 0.249625030 0.305346070 H1 H 0.558802850 0.121363060 0.738689350 H2 H 0.074913830 0.120296450 0.423218770 H3 H 0.780906010 0.121502830 0.334162180 H4 H 0.735574870 0.250508110 0.765192840 H5 H 0.558195600 0.378220480 0.738462630 H6 H -0.054072110 0.247121390 0.500006340 H7 H 0.072359000 0.377095880 0.423004400 H8 H 0.731387390 0.248964800 0.230443340 H9 H 0.780825270 0.378345510 0.333616330 #END data_NPL2016_Tm_JATFUF02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.7094 _cell_length_b 7.6943 _cell_length_c 4.0622 _cell_angle_alpha 90.0 _cell_angle_beta 98.7814 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833799440 0.846636200 0.130692780 C2 C 0.719567750 0.687902300 -0.185852290 C3 C 0.684298060 0.957744050 -0.041342420 C4 C 0.528237800 1.079838180 -0.240800690 C5 C 0.758229590 0.404627210 -0.349891370 C6 C 0.957713270 1.014729990 0.457942790 N1 N 0.774573720 0.982872870 0.130982960 N2 N 0.810941190 0.694488800 -0.022451960 N3 N 0.652107280 0.815000960 -0.206026710 O1 O 0.925195430 0.854138190 0.296240230 O2 O 0.624096260 1.093295750 -0.041942910 O3 O 0.688113940 0.543301810 -0.347330260 H1 H 0.898730930 1.075320550 0.568569480 H2 H 0.980983820 1.104349420 0.276290400 H3 H 1.020253740 0.980304630 0.644792680 H4 H 0.534946050 1.073017910 -0.504734590 H5 H 0.489922950 1.198080000 -0.188351740 H6 H 0.489221740 0.965078750 -0.172766860 H7 H 0.782754210 0.357053030 -0.097943550 H8 H 0.822286780 0.448492970 -0.456546590 H9 H 0.718568020 0.303756370 -0.503307850 #END data_NPL2016_Tm_JATFUF03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 2/3+x,1/3+y,1/3+z 3 1/3+x,2/3+y,2/3+z 4 -y,-x,1/2+z 5 2/3-y,1/3-x,5/6+z 6 1/3-y,2/3-x,1/6+z _cell_length_a 14.1896 _cell_length_b 14.2133 _cell_length_c 7.3519 _cell_angle_alpha 89.8963 _cell_angle_beta 90.1037 _cell_angle_gamma 120.6069 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.034546980 0.925905470 0.429534250 N2 N 0.076426090 1.110494160 0.413809970 N3 N -0.109124220 0.965305890 0.405757190 C1 C 0.103662800 1.034250020 0.426314560 C2 C 0.287490280 1.179280270 0.438408800 C3 C -0.031822560 1.070099330 0.404023260 C4 C -0.175407070 1.108202980 0.385193580 C5 C -0.069996540 0.897357490 0.418925650 C6 C -0.110577020 0.714384830 0.436973700 O1 O 0.208812590 1.064084780 0.437206470 O2 O -0.060358150 1.145650900 0.391548110 O3 O -0.146620680 0.791963820 0.420545330 H1 H 0.365994390 1.184984750 0.461194860 H2 H 0.269664920 1.219982770 0.547081630 H3 H 0.286965520 1.216379740 0.308665030 H4 H -0.180094810 1.182201740 0.389267540 H5 H -0.217587030 1.055854150 0.501449230 H6 H -0.211883560 1.062533300 0.260343450 H7 H -0.185395280 0.635285970 0.448573730 H8 H -0.059429930 0.731310010 0.557349650 H9 H -0.063947210 0.717207870 0.317170060 #END data_NPL2016_Tm_JAVWIN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 26.2208 _cell_length_b 5.2308 _cell_length_c 8.4086 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417173600 0.424482030 0.266089790 C2 C 0.418436960 0.064450910 0.090178660 C3 C 0.470968910 0.048213980 0.112296870 C4 C 0.210481290 0.029083280 0.081330120 C5 C 0.159209010 0.090985020 0.095012180 C6 C 0.247806260 0.176399100 0.156925890 C7 C 0.469258350 0.412377000 0.287868850 C8 C 0.232819190 0.384448780 0.250459630 C9 C 0.181565810 0.447717140 0.266201590 C10 C 0.390677320 0.255995070 0.167115530 C11 C 0.145658800 0.300362040 0.187152990 C12 C 0.302206030 0.094556250 0.136392910 C13 C 0.496502600 0.220789070 0.209977240 O1 O 0.313466250 -0.123697060 0.100115030 F1 F 0.095932110 0.361458140 0.201341520 F2 F 0.389670280 0.609793610 0.340958480 N1 N 0.337617100 0.287128080 0.154556160 H1 H 0.260677430 0.495255560 0.316204030 H2 H 0.169201630 0.606562230 0.339079740 H3 H 0.537381240 0.207222230 0.226130070 H4 H 0.222601560 -0.134637050 0.012347240 H5 H 0.487548930 0.549857590 0.365344670 H6 H 0.398326590 -0.071029500 0.016554300 H7 H 0.129819310 -0.019554440 0.036358920 H8 H 0.324389890 0.460168580 0.187117800 H9 H 0.492024800 -0.101376800 0.052132580 #END data_NPL2016_Tm_JAVWIN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.2282 _cell_length_b 5.7852 _cell_length_c 19.2429 _cell_angle_alpha 90.0 _cell_angle_beta 93.0341 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.030122860 0.423532070 0.117185310 F2 F -0.128748500 1.193451900 0.454673480 O1 O -0.669324790 0.424501690 0.267332990 N1 N -0.268468890 0.403148290 0.225752670 C1 C -0.353466700 0.682495040 0.315675060 C2 C -0.488567040 0.719869420 0.375472060 C3 C -0.174446510 0.106197390 0.059537300 C4 C -0.315253200 0.246918940 0.170688100 C5 C -0.449871160 0.495196420 0.267198080 C6 C -0.499902780 0.072116620 0.170143960 C7 C -0.524165460 -0.079985100 0.114123860 C8 C -0.067420320 0.997304900 0.349656290 C9 C -0.144107330 0.824134650 0.302981560 C10 C -0.413183480 0.890931680 0.422792260 C11 C -0.154699560 0.257359350 0.115018160 C12 C -0.202831870 1.026565560 0.409065240 C13 C -0.363025830 -0.064193730 0.058980020 H1 H -0.625463820 0.061905870 0.212759620 H2 H -0.042481950 0.806469180 0.255601070 H3 H -0.514174270 0.921102050 0.469616370 H4 H -0.044242220 0.123881230 0.017962390 H5 H -0.382487040 -0.183801660 0.015743590 H6 H -0.653602570 0.612433080 0.383759590 H7 H -0.669901820 -0.213062120 0.114010810 H8 H 0.092674620 1.109742130 0.340425250 H9 H -0.094230260 0.477822870 0.228447630 #END data_NPL2016_Tm_JIMVUW # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.5076 _cell_length_b 19.2591 _cell_length_c 9.7341 _cell_angle_alpha 90.0 _cell_angle_beta 101.778 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.104757350 0.560065830 0.684639270 O2 O 0.584074930 0.458694550 0.435259310 O3 O 0.557556300 0.546504880 0.285155340 O4 O 0.030128030 0.659620880 0.520538370 C1 C 0.262162240 0.530229740 0.601743570 C2 C 0.373003600 0.462034940 0.637625130 C3 C 0.528877240 0.428948930 0.552175620 C4 C 0.486170820 0.527080490 0.391051340 C5 C 0.316239890 0.563076280 0.479975160 C6 C 0.179481040 0.631017710 0.442087180 C7 C 0.215834930 0.667894800 0.310559110 C8 C 0.656125470 0.357443620 0.573903360 H1 H 0.061698860 0.712038100 0.294683630 H2 H 0.450069830 0.685455990 0.321043940 H3 H 0.173089040 0.633283990 0.220108360 H4 H 0.646570950 0.338235890 0.678163370 H5 H 0.891282610 0.357531400 0.561081010 H6 H 0.329855150 0.437780300 0.731609020 H7 H 0.042574720 0.607089030 0.641076030 H8 H 0.529732610 0.322270920 0.494851800 O5 O 0.016733270 0.294667540 0.303596080 O6 O 0.185653330 0.397669870 -0.036511950 O7 O 0.416762620 0.307615040 -0.111360920 O8 O 0.274790650 0.190332230 0.237251990 C9 C 0.076486160 0.325331960 0.192164820 C10 C -0.025323030 0.394939420 0.165887250 C11 C 0.036255220 0.428463710 0.052828550 C12 C 0.291277740 0.327651200 -0.021229390 C13 C 0.233442090 0.291320850 0.100520180 C14 C 0.329836060 0.219524390 0.131108420 C15 C 0.495288230 0.179448530 0.037613330 C16 C -0.044467810 0.501835070 0.013517740 H9 H 0.594618670 0.133597690 0.094500100 H10 H 0.336415370 0.164060120 -0.058161620 H11 H 0.667429660 0.211007530 0.003685020 H12 H -0.169312940 0.525363200 0.086272320 H13 H -0.181569550 0.504053790 -0.092868950 H14 H -0.145131540 0.420097000 0.237468610 H15 H 0.104807120 0.246151470 0.304685460 H16 H 0.161725540 0.531775240 0.013746890 #END data_NPL2016_Tm_JIMVUW01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 7.6106 _cell_length_b 11.5731 _cell_length_c 18.8179 _cell_angle_alpha 90.0 _cell_angle_beta 91.204 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.006762940 0.251515570 0.736445810 O2 O 1.120584870 0.144387340 0.633229300 O3 O 1.115640330 0.554530900 0.620316730 O4 O 1.219659570 0.447542220 0.532575670 C1 C 1.033874620 0.346357390 0.707460380 C2 C 1.111501430 0.349724700 0.637148880 C3 C 1.150043990 0.244606430 0.603235420 C4 C 1.224556480 0.243903950 0.534496170 C5 C 1.255702730 0.345824400 0.501884350 C6 C 1.145010970 0.457564890 0.601251420 C7 C 0.984209470 0.455041230 0.745747270 C8 C 1.334141980 0.359856290 0.430527190 H1 H 1.068988480 0.163019940 0.681210150 H2 H 1.254444640 0.162463550 0.509515220 H3 H 1.100590810 0.507927590 0.756651710 H4 H 0.896708850 0.508319430 0.712840740 H5 H 0.922234880 0.430800460 0.795194370 H6 H 1.238683780 0.399831870 0.393880640 H7 H 1.448063250 0.417128840 0.434358240 H8 H 1.373847720 0.276678320 0.409042820 O5 O 0.973731170 0.994993030 0.769043750 O6 O 1.108181410 1.097141300 0.872017490 O7 O 1.086415660 0.686969580 0.882249180 O8 O 1.197088900 0.790740610 0.971837650 C9 C 1.000078810 0.898983950 0.797134830 C10 C 1.082496790 0.892472690 0.867867410 C11 C 1.134180570 0.995946500 0.901669520 C12 C 1.217926590 0.993889850 0.969990140 C13 C 1.245038690 0.890936170 1.002442990 C14 C 1.116576450 0.783299530 0.902774470 C15 C 0.947207420 0.792291890 0.756537280 C16 C 1.331079630 0.873915840 1.073502560 H9 H 1.048409780 1.081302470 0.824307280 H10 H 1.257051240 1.074151670 0.994911230 H11 H 1.064882900 0.750093020 0.736434880 H12 H 0.882459620 0.729196110 0.789938960 H13 H 0.863665080 0.818677090 0.711717400 H14 H 1.243449950 0.826106780 1.108169850 H15 H 1.450211640 0.822143580 1.068015440 H16 H 1.364985230 0.956444330 1.097992340 #END data_NPL2016_Tm_JIWPEL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.1114 _cell_length_b 11.873 _cell_length_c 26.0167 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.125629680 0.732432360 0.060245380 O2 O 0.395097490 1.173621150 0.215988150 O3 O 0.131064610 1.500992910 0.099471670 O4 O 0.498738500 1.651811320 0.177212350 O5 O 0.151368070 1.690978900 0.235671340 C1 C 0.204872350 0.817248530 0.079362360 C2 C 0.377225810 0.882829960 0.053650650 C3 C 0.480689860 0.969498630 0.076092430 C4 C 0.662293800 1.032224270 0.049710050 C5 C 0.613853370 1.158926980 0.047193420 C6 C 0.544777850 1.209073500 0.099092650 C7 C 0.463224170 1.329586650 0.091704630 C8 C 0.611722830 1.415062620 0.064639810 C9 C 0.524843360 1.531113220 0.082741790 C10 C 0.343352740 1.508337550 0.122949410 C11 C 0.399991750 1.386807180 0.143008030 C12 C 0.208390850 1.320107700 0.165703410 C13 C 0.257625240 1.193511790 0.172131230 C14 C 0.359978890 1.138953410 0.123932700 C15 C 0.423204200 1.010395210 0.129707840 C16 C 0.231377660 0.948113390 0.152156200 C17 C 0.131723280 0.861077630 0.129592800 C18 C 0.621953710 0.988737820 0.165631140 C19 C 0.592593880 1.394244270 0.181008200 C20 C 0.339364560 1.596079600 0.165997050 C21 C 0.133896900 1.605384550 0.198781670 H1 H 0.313483960 1.196404010 0.245855370 H2 H 0.106562910 1.571091380 0.081766830 H3 H 0.303846440 1.694136260 0.245409230 H4 H 0.422768200 0.854111610 0.015519280 H5 H 0.686809610 0.998343950 0.011113210 H6 H 0.815291420 1.018680410 0.070792420 H7 H 0.480790600 1.172620870 0.019577750 H8 H 0.756694370 1.203806340 0.032390690 H9 H 0.687511620 1.209684110 0.124476220 H10 H 0.311690220 1.324529880 0.069262980 H11 H 0.606547980 1.406253820 0.022941900 H12 H 0.782182580 1.403890250 0.076387210 H13 H 0.652772210 1.582457250 0.100045190 H14 H 0.456051100 1.579993130 0.051007540 H15 H 0.066630450 1.329657080 0.140538190 H16 H 0.160125170 1.352495600 0.203475340 H17 H 0.100227860 1.151634340 0.178682220 H18 H 0.225762870 1.139100240 0.095832180 H19 H 0.181322790 0.974829130 0.190268570 H20 H -0.001986980 0.816171570 0.147775040 H21 H 0.583932390 1.014430450 0.204658380 H22 H 0.765524640 1.036104420 0.153318190 H23 H 0.662549860 0.899196220 0.164757250 H24 H 0.537810300 1.429364950 0.217648300 H25 H 0.724219270 1.447825070 0.166807670 H26 H 0.657534940 1.311155960 0.189512260 H27 H -0.008352880 1.622105010 0.174555230 H28 H 0.106099250 1.521987890 0.216132860 #END data_NPL2016_Tm_JIWPEL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.547 _cell_length_b 13.0001 _cell_length_c 11.0191 _cell_angle_alpha 90.0 _cell_angle_beta 90.7784 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.889625170 0.395336250 0.270777660 O2 O 0.785921290 0.388587670 -0.346857210 O3 O 1.053063690 0.755555760 -0.468392470 O4 O 0.745064190 0.708830530 -0.715305990 O5 O 1.081833720 0.632995290 -0.809657580 C1 C 0.842648870 0.410764810 0.164532520 C2 C 0.947560990 0.358945790 0.063832890 C3 C 0.884968870 0.370309850 -0.051253130 C4 C 0.708582130 0.436910060 -0.091503730 C5 C 0.788716300 0.517926520 -0.187531530 C6 C 0.905760820 0.469397700 -0.294204280 C7 C 0.969219000 0.549616780 -0.389546540 C8 C 0.793944480 0.619720300 -0.430493640 C9 C 0.856616420 0.717099720 -0.506844020 C10 C 0.683737830 0.795339550 -0.481527250 C11 C 0.574737840 0.759655060 -0.364738260 C12 C 0.709043990 0.671983800 -0.315998620 C13 C 0.619694410 0.594957240 -0.226524980 C14 C 0.532712170 0.649301470 -0.115186050 C15 C 0.454632760 0.573049190 -0.020615220 C16 C 0.620399650 0.497903410 0.013017430 C17 C 0.680027320 0.483105900 0.128598560 C18 C 0.537569970 0.364317280 -0.141019360 C19 C 0.628169030 0.560345860 -0.502417610 C20 C 0.881955730 0.694634310 -0.641915530 C21 C 1.078839480 0.644876670 -0.683198470 H1 H 0.844002820 0.369613820 -0.423382770 H2 H 1.037739040 0.787863770 -0.390557830 H3 H 0.940408710 0.636395440 -0.836252430 H4 H 1.073327820 0.308692480 0.089024270 H5 H 0.960620600 0.328211620 -0.122791100 H6 H 0.904332940 0.563081330 -0.137875880 H7 H 1.047346840 0.436354900 -0.256913600 H8 H 1.092675960 0.596594470 -0.351561530 H9 H 1.035147500 0.507993370 -0.466189260 H10 H 0.579635310 0.798724940 -0.559333840 H11 H 0.751905690 0.871632330 -0.472032120 H12 H 0.558639270 0.821813150 -0.299084330 H13 H 0.421021910 0.731564830 -0.386125320 H14 H 0.840804360 0.707142290 -0.268567600 H15 H 0.494989490 0.553428470 -0.271839130 H16 H 0.409353170 0.701188770 -0.143140690 H17 H 0.652560470 0.697114590 -0.073400960 H18 H 0.404304900 0.613450750 0.060548970 H19 H 0.322297720 0.531654310 -0.058072630 H20 H 0.609678620 0.525011400 0.202261980 H21 H 0.459079990 0.329591330 -0.064408530 H22 H 0.601305570 0.304570130 -0.197961530 H23 H 0.424780490 0.406107560 -0.195458930 H24 H 0.554314590 0.502802370 -0.446627740 H25 H 0.696105150 0.519926430 -0.578978000 H26 H 0.512000710 0.611672000 -0.540243420 H27 H 1.208492990 0.691575600 -0.652838000 H28 H 1.091917200 0.570542720 -0.635728030 #END data_NPL2016_Tm_JUBFOB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.263 _cell_length_b 9.6257 _cell_length_c 21.525 _cell_angle_alpha 90.0 _cell_angle_beta 98.4009 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.111310490 0.623294250 0.474293670 O2 O 0.293015370 0.518977620 0.581044200 O3 O 0.908568390 0.790482090 0.565838990 C1 C 0.291335040 0.669121670 0.493469370 C2 C 0.406787310 0.612773930 0.553579740 C3 C 0.609906870 0.650194520 0.578169000 C4 C 0.723960000 0.755263570 0.545592500 C5 C 0.713936200 0.919206140 0.455223870 C6 C 0.610281680 0.977882940 0.399764710 C7 C 0.402329550 0.935781100 0.374662770 C8 C 0.297363940 0.834716140 0.405085400 C9 C 0.400754670 0.776126400 0.460746180 C10 C 0.609876490 0.818223450 0.486090940 C11 C 0.721562720 0.592287250 0.639410710 C12 C 0.669990830 0.678514370 0.693982060 C13 C 0.803406970 0.761672370 0.731214770 C14 C 1.034342730 0.790357800 0.723497150 C15 C 0.726475110 0.836504710 0.785337380 H1 H 0.159304540 0.503009550 0.552617040 H2 H 0.875426640 0.950036340 0.475418250 H3 H 0.691835650 1.056642780 0.375972950 H4 H 0.322592530 0.981725260 0.331469520 H5 H 0.136173220 0.799886240 0.386637070 H6 H 0.504565890 0.668380360 0.703225710 H7 H 0.665616080 0.485929250 0.644599000 H8 H 0.894508020 0.589409460 0.637966990 H9 H 1.061951180 0.902703570 0.723012540 H10 H 1.077850560 0.748604810 0.680112480 H11 H 1.144786130 0.748730050 0.763378970 H12 H 0.822668730 0.806144380 0.829962000 H13 H 0.557353880 0.814168010 0.788261460 H14 H 0.744960940 0.949158030 0.781005350 #END data_NPL2016_Tm_JUBFOB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.1648 _cell_length_b 10.0974 _cell_length_c 10.6393 _cell_angle_alpha 97.4377 _cell_angle_beta 95.9345 _cell_angle_gamma 88.5459 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.890005400 0.130350060 0.058374220 O2 O 0.705403000 -0.000968200 -0.151400460 O3 O 0.099069630 0.290249550 -0.122099960 C1 C 0.711093580 0.174075280 0.020912660 C2 C 0.594179400 0.103102600 -0.097199390 C3 C 0.392347140 0.138439740 -0.145340960 C4 C 0.281681200 0.255618510 -0.081632420 C5 C 0.295694970 0.443628780 0.096402660 C6 C 0.400545780 0.515014680 0.205617370 C7 C 0.606927510 0.475197600 0.254992200 C8 C 0.709116300 0.363678050 0.195023320 C9 C 0.604488010 0.292230590 0.085436500 C10 C 0.396934430 0.332006890 0.035589400 C11 C 0.279230320 0.066339950 -0.266161570 C12 C 0.339355610 0.126508200 -0.380468200 C13 C 0.209708740 0.194612510 -0.458608790 C14 C -0.026107450 0.228966280 -0.444222740 C15 C 0.296693590 0.245301250 -0.570584710 H1 H 0.839386490 -0.010505350 -0.095953300 H2 H 0.135424100 0.472571820 0.056635550 H3 H 0.321182280 0.601963580 0.252507160 H4 H 0.687618140 0.531083570 0.340046650 H5 H 0.869069320 0.330409580 0.231283310 H6 H 0.508756480 0.110320240 -0.399173970 H7 H 0.330260010 -0.038652510 -0.274380090 H8 H 0.104063330 0.071655210 -0.259968510 H9 H -0.085241690 0.192325590 -0.362468280 H10 H -0.129239970 0.189478650 -0.530412660 H11 H -0.049334110 0.337629490 -0.432562590 H12 H 0.210280850 0.199858950 -0.660445180 H13 H 0.470423760 0.223143630 -0.573745940 H14 H 0.272056190 0.353539590 -0.566975860 #END data_NPL2016_Tm_JUDRIJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0823 _cell_length_b 8.9539 _cell_length_c 14.2371 _cell_angle_alpha 90.0 _cell_angle_beta 94.2055 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147095450 0.734892030 0.348898730 C2 C 0.212147750 0.653018960 0.411826260 C3 C 0.277291590 0.400420110 0.519779230 C4 C 0.318642080 0.295617300 0.445799480 C5 C 0.394411390 0.306640580 0.295743370 C6 C 0.396483590 0.411500550 0.212655920 C7 C 0.271367250 0.538741990 0.103137320 C8 C 0.147769130 0.557899290 0.081634920 C9 C -0.008071570 0.673486140 0.143351910 C10 C -0.035917530 0.784048280 0.218961850 C11 C 0.193834880 0.852675140 0.298157450 C12 C 0.327396400 0.683854200 0.425332670 N1 N 0.231907360 0.948650020 0.256825370 N2 N 0.421281760 0.708984490 0.436349020 O1 O 0.337790270 0.380551530 0.365758850 O2 O 0.286300640 0.427600040 0.173507370 O3 O 0.106973130 0.648574650 0.152701800 S1 S 0.001006090 0.712476360 0.338106110 S2 S 0.154865300 0.511112340 0.480273990 H1 H 0.342766840 0.477026980 0.545511940 H2 H 0.250666670 0.336985690 0.579577130 H3 H 0.257359520 0.207298840 0.428094360 H4 H 0.395512350 0.242223950 0.475606200 H5 H 0.479648980 0.278701210 0.322346290 H6 H 0.351119340 0.203085590 0.273672240 H7 H 0.450465310 0.365358820 0.160743920 H8 H 0.430460160 0.519652460 0.237046230 H9 H 0.307551680 0.645641160 0.127423660 H10 H 0.310379530 0.504693760 0.038990490 H11 H 0.107808650 0.447689660 0.079761240 H12 H 0.131272030 0.611430690 0.012458680 H13 H -0.033465910 0.721317310 0.073744020 H14 H -0.053808560 0.568519650 0.150856360 H15 H -0.125218530 0.803147010 0.217292200 H16 H 0.005584870 0.890716280 0.210333370 #END data_NPL2016_Tm_JUDRIJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.9827 _cell_length_b 22.2696 _cell_length_c 8.9753 _cell_angle_alpha 90.0 _cell_angle_beta 110.8859 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.083759530 0.778545400 0.993174560 S2 S 0.217420930 0.850197280 1.321634210 O1 O 0.552243340 0.925683300 1.355736110 O2 O 0.655937410 0.874261000 1.112283010 O3 O 0.386632720 0.808401880 0.856794220 N1 N 0.073883400 0.911322160 0.733306390 N2 N 0.215051570 1.002009220 1.135238100 C1 C 0.140488010 0.855644750 0.999667980 C2 C 0.191980020 0.886751430 1.139309520 C3 C 0.332893700 0.907279730 1.469922450 C4 C 0.532651470 0.909910560 1.500116890 C5 C 0.729915650 0.926674430 1.357918430 C6 C 0.722961580 0.929576710 1.187556410 C7 C 0.643622740 0.872181900 0.951211340 C8 C 0.571911100 0.811427510 0.882848810 C9 C 0.314972290 0.749979630 0.830113440 C10 C 0.118564560 0.753212430 0.811988160 C11 C 0.103780980 0.886334070 0.852876780 C12 C 0.204705030 0.950272170 1.137059320 H1 H 0.269440100 0.950753790 1.431939950 H2 H 0.309477590 0.893548220 1.577569650 H3 H 0.595476070 0.943522750 1.593490580 H4 H 0.595382600 0.866159200 1.542397180 H5 H 0.801696520 0.885795390 1.414580210 H6 H 0.802802690 0.965856590 1.424600680 H7 H 0.635666160 0.966841670 1.125712910 H8 H 0.858671600 0.938097680 1.187088330 H9 H 0.776692140 0.878664940 0.942663100 H10 H 0.554033440 0.907527890 0.881036170 H11 H 0.594416370 0.804556910 0.770075840 H12 H 0.645208720 0.776512160 0.967492570 H13 H 0.388502390 0.720913130 0.931289630 H14 H 0.325127540 0.730589460 0.720705740 H15 H 0.058015430 0.708618480 0.789877580 H16 H 0.044060870 0.782500850 0.713220330 #END data_NPL2016_Tm_JULBUN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.553 _cell_length_b 8.6778 _cell_length_c 12.7325 _cell_angle_alpha 90.0 _cell_angle_beta 106.9367 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.596024960 0.121109310 0.420227500 N2 N 1.032631840 0.373023760 0.272168940 N3 N 0.880470000 0.178440710 0.463127790 N4 N 0.334032650 0.187462080 0.156076690 C1 C 0.735145530 0.131443840 0.376256600 C2 C 0.857191320 0.329825650 0.508093910 C3 C 0.706129260 0.327516830 0.548771450 C4 C 0.557356480 0.271774920 0.458053090 C5 C 1.026530620 0.173768700 0.426994760 C6 C 1.029968390 0.285829440 0.339910020 C7 C 0.456239960 0.045734370 0.345250830 C8 C 0.387488040 0.125448870 0.238842770 H1 H 1.041139380 0.058191090 0.396952510 H2 H 1.133040870 0.195888620 0.497446940 H3 H 0.845030630 0.422062970 0.446540780 H4 H 0.966282870 0.355522100 0.575845820 H5 H 0.684011860 0.443003980 0.575604370 H6 H 0.727056920 0.249312520 0.618761880 H7 H 0.451877330 0.258864300 0.489306800 H8 H 0.524620600 0.356248670 0.390326480 H9 H 0.359364340 0.035027640 0.384923860 H10 H 0.490398170 -0.071002180 0.328126030 H11 H 0.709281670 0.212052770 0.305482330 H12 H 0.757637090 0.017312680 0.347280620 #END data_NPL2016_Tm_JULBUN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.148 _cell_length_b 6.4797 _cell_length_c 13.4443 _cell_angle_alpha 90.0 _cell_angle_beta 101.2566 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.252002710 0.137665140 0.853871250 N2 N 0.039195710 0.151402270 0.779768240 N3 N 0.388917780 -0.303254250 0.977849870 N4 N -0.137647060 -0.294698100 0.784763400 C1 C 0.147553230 0.020033010 0.800249110 C2 C 0.231489170 0.211450110 0.952238230 C3 C 0.115500270 0.342452180 0.936138560 C4 C 0.007645600 0.224160050 0.874826330 C5 C 0.366276370 0.026396510 0.860990270 C6 C 0.379016910 -0.159035620 0.926717970 C7 C -0.063016550 0.051407740 0.713896780 C8 C -0.105001630 -0.143258870 0.753750780 H1 H 0.167788380 -0.031053260 0.727785870 H2 H 0.131242430 -0.119207960 0.843972030 H3 H 0.310776740 0.302743740 0.987754860 H4 H 0.222970620 0.081375100 1.003441380 H5 H 0.130339200 0.482664510 0.895005480 H6 H 0.095049270 0.387043690 1.009440760 H7 H -0.017104890 0.094368170 0.920082640 H8 H -0.072399110 0.324473690 0.856042700 H9 H 0.442090580 0.130310280 0.890750540 H10 H 0.377154030 -0.020970090 0.785215530 H11 H -0.038153140 0.017306930 0.640838420 H12 H -0.140284830 0.158264430 0.699307300 #END data_NPL2016_Tm_JULHED # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 11.8786 _cell_length_b 6.4277 _cell_length_c 9.2654 _cell_angle_alpha 90.0 _cell_angle_beta 94.5309 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.509895950 0.868412590 0.307601780 C2 C 0.573902470 1.048261190 0.287447810 C3 C 0.535369630 1.207473540 0.194658830 C4 C 0.429255820 1.192024610 0.121257280 C5 C 0.362892400 1.016890950 0.140861620 C6 C 0.402935440 0.857694200 0.232208460 C7 C 0.548267540 0.691609870 0.399668510 C8 C 0.490157470 0.131731130 0.692186270 C9 C 0.425931330 -0.047717450 0.712893860 C10 C 0.464987960 -0.207744840 0.804673350 C11 C 0.571549330 -0.193179180 0.876958590 C12 C 0.638018600 -0.018330990 0.856956390 C13 C 0.597613290 0.141446190 0.766360250 C14 C 0.451634810 0.309356740 0.600970190 N1 N 0.475196140 0.584483220 0.461902230 N2 N 0.685237320 1.079806760 0.367383710 N3 N 0.524491830 0.415230780 0.537434130 N4 N 0.314339390 -0.079134630 0.633501200 O1 O 0.706505310 0.979711420 0.478793780 O2 O 0.749182080 1.205933090 0.318405820 O3 O 0.291740780 0.024266450 0.523897550 O4 O 0.251420930 -0.208260130 0.681165340 H1 H 0.589041950 1.341069020 0.182724030 H2 H 0.398506230 1.316213300 0.049660350 H3 H 0.279871010 1.003922000 0.084166890 H4 H 0.352746450 0.720095350 0.247103640 H5 H 0.637304300 0.651245800 0.412471530 H6 H 0.411306840 -0.341295890 0.816694980 H7 H 0.602590130 -0.317912960 0.947890440 H8 H 0.721422930 -0.006069130 0.912691870 H9 H 0.647930970 0.278771040 0.751111030 H10 H 0.362744850 0.350932550 0.589558510 #END data_NPL2016_Tm_JULHED02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.8422 _cell_length_b 15.2388 _cell_length_c 6.3644 _cell_angle_alpha 90.0 _cell_angle_beta 112.8686 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.720243670 0.604926020 0.100126950 O2 O 0.652811690 0.711313400 -0.145258610 O3 O 0.280257300 0.395818190 0.903039950 O4 O 0.348290690 0.288634030 1.146182660 N1 N 0.435950480 0.507207570 0.388197670 N2 N 0.610232330 0.653877430 -0.040563900 N3 N 0.564230150 0.492300460 0.610125530 N4 N 0.390474630 0.346416500 1.042048890 C1 C 0.352464470 0.602815100 0.069385310 C2 C 0.411411800 0.641537880 -0.090871820 C3 C 0.287867930 0.668922600 -0.304079520 C4 C 0.099569300 0.655899180 -0.364465960 C5 C 0.036795700 0.616334060 -0.210268650 C6 C 0.161526060 0.590475830 0.003374590 C7 C 0.477676580 0.574902010 0.299045250 C8 C 0.647265700 0.397265510 0.929876250 C9 C 0.589078210 0.358606030 1.090872010 C10 C 0.713261210 0.331017440 1.303521580 C11 C 0.901476630 0.343789380 1.362632360 C12 C 0.963530980 0.383267030 1.207663280 C13 C 0.838167520 0.409295920 0.994564470 C14 C 0.521433500 0.425293080 0.700647940 H1 H 0.341744570 0.699332360 -0.418926760 H2 H 0.002597840 0.676359460 -0.531001690 H3 H -0.109985070 0.605929400 -0.256441090 H4 H 0.114381170 0.560356280 0.125076850 H5 H 0.603286070 0.611784180 0.391398750 H6 H 0.659940940 0.300632980 1.418941910 H7 H 0.998943710 0.323185810 1.528745560 H8 H 1.110249180 0.393452400 1.252800330 H9 H 0.884732510 0.439327700 0.872238200 H10 H 0.394816250 0.388930390 0.609544690 #END data_NPL2016_Tm_JULZAR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 13.0972 _cell_length_b 3.7598 _cell_length_c 15.1238 _cell_angle_alpha 90.0 _cell_angle_beta 116.4534 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.790559880 0.292288980 0.172452100 O2 O 0.209810490 -0.295652960 -0.172025190 C1 C 0.595347450 0.127049130 0.081371800 C2 C 0.605414520 0.016446630 -0.002705810 C3 C 0.489837130 0.110203000 0.083766220 C4 C 0.696887810 0.261205600 0.168622770 C5 C 0.404605840 -0.125042300 -0.081553450 C6 C 0.394609860 -0.015370150 0.002627620 C7 C 0.510176850 -0.109012630 -0.083856180 C8 C 0.303275700 -0.262116040 -0.168481890 H1 H 0.688154890 0.031962180 -0.002356050 H2 H 0.483245810 0.196064930 0.149528360 H3 H 0.680759820 0.335005060 0.232397070 H4 H 0.311932010 -0.031756750 0.002376640 H5 H 0.516812510 -0.195510050 -0.149549120 H6 H 0.319383550 -0.335966150 -0.232263220 O3 O 0.120524540 0.726945890 0.328048910 O4 O -0.120524970 0.269715120 0.671835220 C9 C 0.015370510 0.614632120 0.419460360 C10 C 0.107779200 0.474573900 0.502102080 C11 C -0.092111590 0.639399220 0.417804930 C12 C 0.031106730 0.737399780 0.333110140 C13 C -0.015108260 0.385349740 0.580827700 C14 C -0.107535060 0.525178050 0.498156330 C15 C 0.092364750 0.360480550 0.582470690 C16 C -0.030909720 0.261804920 0.667083300 H7 H 0.189895730 0.458567830 0.501259930 H8 H -0.163089920 0.748474910 0.353226630 H9 H -0.047271570 0.843448370 0.271178270 H10 H -0.189674890 0.540878150 0.498962250 H11 H 0.163341640 0.251365550 0.647043270 H12 H 0.047592290 0.157380020 0.729212740 #END data_NPL2016_Tm_JULZAR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 13.1276 _cell_length_b 3.7038 _cell_length_c 13.5927 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.817060980 0.365439800 0.214816510 C2 C 0.923641570 0.369508600 0.211543240 C3 C 0.929089050 0.137018340 0.376825840 C4 C 0.822511400 0.133636650 0.380163190 C5 C 0.766474630 0.247287880 0.299479730 C6 C 0.979675730 0.255826620 0.292226010 C7 C 0.757678000 0.489252890 0.128287920 C8 C 0.988477820 0.015377810 0.463577640 O1 O 0.665796600 0.502158360 0.125142300 O2 O 1.080362410 0.002790130 0.466763390 H1 H 0.961912940 0.462291990 0.145461090 H2 H 0.784235090 0.041447880 0.446305380 H3 H 0.683988370 0.247833940 0.299904020 H4 H 1.062163430 0.255837750 0.291865860 H5 H 0.804656080 0.573387640 0.064316430 H6 H 0.941504420 -0.067355110 0.527687020 #END data_NPL2016_Tm_KACRUC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4216 _cell_length_b 12.845 _cell_length_c 6.9816 _cell_angle_alpha 90.0 _cell_angle_beta 91.6153 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.926552120 0.179340430 0.013194270 O2 O 0.935380630 0.036887050 0.191800020 O3 O 0.845687440 -0.115498780 0.084734480 C1 C 0.873684470 0.112736780 0.095371420 C2 C 0.874599370 -0.055839370 0.246809750 C3 C 0.762847040 -0.031895630 0.355252040 C4 C 0.687823880 0.039722830 0.228764810 C5 C 0.566107040 0.043496330 0.237248590 C6 C 0.501566310 0.113521090 0.124566710 C7 C 0.557806680 0.181495100 0.001694300 C8 C 0.678997010 0.179221740 -0.006988550 C9 C 0.743866870 0.108932400 0.105786730 C10 C 0.796560550 0.026165910 0.542374520 C11 C 0.701959290 -0.134830730 0.402579500 H1 H 0.917033810 -0.143098320 0.034954710 H2 H 0.938311950 -0.095538820 0.341213910 H3 H 0.520667210 -0.008788660 0.331348510 H4 H 0.406931680 0.114779820 0.132609960 H5 H 0.507440660 0.235860820 -0.085988850 H6 H 0.725839220 0.231393660 -0.099452140 H7 H 0.851050340 -0.023193700 0.636394770 H8 H 0.717575830 0.046691120 0.618361160 H9 H 0.844719060 0.097559070 0.514045580 H10 H 0.761724760 -0.184557550 0.486702940 H11 H 0.674658870 -0.176256650 0.272803760 H12 H 0.625619100 -0.121176760 0.489774590 #END data_NPL2016_Tm_KACRUC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.6259 _cell_length_b 12.2038 _cell_length_c 7.4374 _cell_angle_alpha 90.0 _cell_angle_beta 96.6372 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.038794800 0.817027660 0.021566300 O2 O 0.032101810 0.961116150 0.198928210 O3 O 0.072132860 1.127767830 0.130908820 C1 C 0.063390330 0.886250200 0.115463450 C2 C 0.059850950 1.058917300 0.271443280 C3 C 0.115093090 1.034585610 0.394316330 C4 C 0.152610870 0.965375250 0.285760750 C5 C 0.244418510 0.897564590 0.220662870 C6 C 0.211912970 0.965511020 0.318700660 C7 C 0.218113750 0.827685020 0.088220940 C8 C 0.159117100 0.825977360 0.055121750 C9 C 0.126439180 0.894256990 0.153121880 C10 C 0.142765240 1.143513180 0.459371830 C11 C 0.100469270 0.967703840 0.559006660 H1 H 0.036802980 1.151581320 0.065008710 H2 H 0.028279010 1.095234850 0.350272810 H3 H 0.290489600 0.899417650 0.247707480 H4 H 0.233208010 1.019334480 0.420675360 H5 H 0.243481670 0.774939400 0.011993860 H6 H 0.137167890 0.772205300 -0.045665600 H7 H 0.112469010 1.192549980 0.525769210 H8 H 0.155882920 1.190520320 0.346828830 H9 H 0.179726080 1.129430200 0.559017650 H10 H 0.076081380 0.894301680 0.517366450 H11 H 0.075220510 1.017146430 0.643090680 H12 H 0.139567860 0.942883000 0.641579600 O4 O 0.505501530 0.327130060 0.170820240 O5 O 0.477084040 0.499120930 0.193652940 O6 O 0.405501110 0.560460210 -0.023729970 C12 C 0.467075630 0.388591270 0.192007640 C13 C 0.428977140 0.570990450 0.156963000 C14 C 0.382798640 0.548649000 0.280983200 C15 C 0.367047480 0.427890140 0.262949940 C16 C 0.302071810 0.276074170 0.283866020 C17 C 0.313513950 0.388015690 0.291445130 C18 C 0.344112590 0.201794370 0.247868640 C19 C 0.397553090 0.240317670 0.218807700 C20 C 0.409186660 0.352563580 0.226836150 C21 C 0.332388030 0.625856420 0.227182760 C22 C 0.407616880 0.571772780 0.478546520 H13 H 0.432342490 0.591098170 -0.097873350 H14 H 0.447379650 0.652359040 0.184621590 H15 H 0.260081640 0.246883860 0.305811130 H16 H 0.280207450 0.444243580 0.319444570 H17 H 0.335131870 0.114738840 0.241950060 H18 H 0.431167940 0.185193260 0.189334530 H19 H 0.346767240 0.711049960 0.237959430 H20 H 0.313488190 0.610668090 0.088905750 H21 H 0.299760660 0.616476460 0.318645440 H22 H 0.442938910 0.516945780 0.522746650 H23 H 0.422685700 0.656389480 0.493641100 H24 H 0.374638010 0.559535290 0.568044110 #END data_NPL2016_Tm_KADNEI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.97 _cell_length_b 6.3834 _cell_length_c 20.7901 _cell_angle_alpha 90.0 _cell_angle_beta 95.3549 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.511717440 0.120754770 0.793426270 N1 N 0.363550370 0.615603890 0.755348050 N2 N 0.653066230 0.624656470 0.447827490 N3 N 0.333698110 0.467653650 1.144531790 C1 C 0.310498300 0.798038690 0.741870710 C2 C 0.437024180 0.621776150 0.718898030 C3 C 0.487508760 0.422850090 0.727536810 C4 C 0.479414370 0.294730340 0.786737330 C5 C 0.434677290 0.392962090 0.838931850 C6 C 0.388674410 0.595768020 0.824234900 C7 C 0.438107160 0.289539250 0.895856430 C8 C 0.542986660 0.353051620 0.687135440 C9 C 0.568392570 0.433977100 0.626698080 C10 C 0.621939090 0.308334630 0.592748820 C11 C 0.650664890 0.369365570 0.534983540 C12 C 0.627681680 0.565108850 0.506946010 C13 C 0.577312230 0.696470270 0.542120230 C14 C 0.548836470 0.632535030 0.599856000 C15 C 0.408952140 0.345139980 0.957638120 C16 C 0.412046520 0.190213060 1.006036960 C17 C 0.386623750 0.226796290 1.066757750 C18 C 0.357804540 0.426724610 1.083817740 C19 C 0.355490560 0.584170230 1.035908110 C20 C 0.380682820 0.544267150 0.975205810 C21 C 0.721525520 0.514256160 0.421246310 C22 C 0.635329400 0.834767630 0.423597530 C23 C 0.330811970 0.300207990 1.191461720 C24 C 0.293186760 0.664891520 1.157318050 H1 H 0.288212910 0.802033760 0.690571730 H2 H 0.255611410 0.788505240 0.769402100 H3 H 0.343433710 0.947207030 0.754408030 H4 H 0.414518120 0.640493100 0.667958960 H5 H 0.476994700 0.760325280 0.732558490 H6 H 0.331662570 0.598800120 0.849448190 H7 H 0.427548610 0.731915100 0.842228100 H8 H 0.470349380 0.139687480 0.895261510 H9 H 0.572268370 0.205152810 0.702237790 H10 H 0.640876550 0.156772450 0.612707150 H11 H 0.691575830 0.264518180 0.511755950 H12 H 0.561150800 0.852239010 0.524842560 H13 H 0.512645550 0.743281260 0.625057670 H14 H 0.434318860 0.035153880 0.994794390 H15 H 0.389134800 0.099277210 1.101052330 H16 H 0.334543780 0.740412570 1.046377530 H17 H 0.379972540 0.673285730 0.941576400 H18 H 0.782607870 0.541425290 0.448995880 H19 H 0.709733190 0.345971170 0.419014200 H20 H 0.725930120 0.568254410 0.371944060 H21 H 0.569325480 0.874167320 0.426550840 H22 H 0.673864770 0.955296350 0.450138010 H23 H 0.647522700 0.841469650 0.372930660 H24 H 0.389372820 0.210780250 1.195462710 H25 H 0.323144490 0.367727930 1.238666710 H26 H 0.278809180 0.190024730 1.179225410 H27 H 0.281846840 0.670854520 1.208121030 H28 H 0.333384070 0.798068990 1.147849740 H29 H 0.232774200 0.684803280 1.128080560 #END data_NPL2016_Tm_KADNEI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 12.4013 _cell_length_b 22.1473 _cell_length_c 7.9805 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.234119740 0.436209760 0.489133520 N1 N 0.544589200 0.462082980 0.417886110 N2 N 0.314129930 0.805783590 0.294750540 N3 N 0.519532100 0.102421610 0.257260970 C1 C 0.659995810 0.471804300 0.408831570 C2 C 0.483586790 0.513106770 0.353731990 C3 C 0.365350140 0.506312130 0.392667930 C4 C 0.323675390 0.444386730 0.428117650 C5 C 0.394826550 0.392749420 0.380449700 C6 C 0.510766330 0.406267210 0.337879220 C7 C 0.293287670 0.551968820 0.401032120 C8 C 0.304259880 0.616206820 0.369804940 C9 C 0.218315660 0.654146820 0.416941740 C10 C 0.220403910 0.715907900 0.392837130 C11 C 0.310166120 0.744087320 0.316849660 C12 C 0.395189030 0.706217290 0.263662870 C13 C 0.391982960 0.644470120 0.289783540 C14 C 0.350361640 0.337113470 0.383934260 C15 C 0.396327460 0.278505310 0.344625580 C16 C 0.344948510 0.226605020 0.407614940 C17 C 0.383679350 0.169008050 0.379018010 C18 C 0.477706610 0.159530940 0.282525600 C19 C 0.526855460 0.211201910 0.212278860 C20 C 0.487539420 0.268612570 0.243496290 C21 C 0.218735470 0.841920780 0.327704290 C22 C 0.401602650 0.832446930 0.199212330 C23 C 0.457643700 0.049557800 0.305291570 C24 C 0.606332790 0.093607700 0.137773200 H1 H 0.680844170 0.513562230 0.474054570 H2 H 0.690203990 0.475374400 0.278564160 H3 H 0.702188730 0.434492880 0.469811070 H4 H 0.496851050 0.518835190 0.216792030 H5 H 0.514004710 0.554001070 0.414115350 H6 H 0.561889370 0.369654020 0.383935190 H7 H 0.523013450 0.408585420 0.199996570 H8 H 0.213222790 0.537776000 0.439976670 H9 H 0.148041890 0.634002550 0.475420370 H10 H 0.151964820 0.742426030 0.432908780 H11 H 0.464124370 0.725100830 0.199526650 H12 H 0.458133110 0.617824220 0.242100290 H13 H 0.267623560 0.336279640 0.428814490 H14 H 0.272442710 0.232115230 0.482064050 H15 H 0.339964190 0.131186320 0.430878090 H16 H 0.595917720 0.206576350 0.130769800 H17 H 0.526861820 0.306239820 0.182655980 H18 H 0.195918380 0.839886090 0.460104620 H19 H 0.149185970 0.827549170 0.252451630 H20 H 0.236118560 0.888882850 0.297831210 H21 H 0.479796090 0.821000990 0.254090720 H22 H 0.393672700 0.881391710 0.202059930 H23 H 0.401990400 0.817771550 0.067631420 H24 H 0.429886700 0.053269550 0.434663850 H25 H 0.509060780 0.009791370 0.296793690 H26 H 0.386547920 0.042386300 0.225262820 H27 H 0.581039490 0.101418180 0.007455800 H28 H 0.635334800 0.047311060 0.147811480 H29 H 0.674120950 0.123472860 0.165404190 #END data_NPL2016_Tm_KAHLEK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 5.5434 _cell_length_b 33.6067 _cell_length_c 8.9051 _cell_angle_alpha 90.0 _cell_angle_beta 107.6634 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.200950590 0.705811730 0.412710560 O2 O 0.591426370 0.554106590 0.518135170 C1 C 0.187015110 0.619562840 0.417530660 C2 C 0.401404720 0.688462840 0.432905070 C3 C 0.490651620 0.628925280 0.639939240 C4 C 0.283304470 0.596250750 0.577893240 C5 C 0.431966400 0.644223120 0.465056390 C6 C 0.107441350 0.596667710 0.265440690 C7 C 0.401591880 0.556540580 0.559736030 C8 C 0.455416920 0.656582730 0.764216650 C9 C 0.229241520 0.600766020 0.150427930 C10 C 0.656478450 0.662293410 0.902097630 C11 C -0.176911760 0.548547130 0.098095370 C12 C -0.097207740 0.570351680 0.237067940 C13 C 0.403885280 0.706527390 1.005901930 C14 C 0.227201000 0.676441580 0.749462230 C15 C 0.631786760 0.687018820 1.022053730 C16 C 0.149397420 0.579093420 0.010647350 C17 C -0.053250220 0.552841000 -0.015875760 C18 C 0.202038830 0.701149640 0.869089190 N1 N 0.616024720 0.707451760 0.427903730 N2 N 0.281588530 0.523941210 0.593617730 H1 H 0.146414590 0.593636170 0.643199880 H2 H 0.678834010 0.615815750 0.680794800 H3 H 0.834108660 0.646992760 0.915474840 H4 H 0.070095860 0.673406320 0.642759900 H5 H 0.246438840 0.582703120 -0.077413940 H6 H -0.114851680 0.535903500 -0.124414460 H7 H 0.024339120 0.716439560 0.854930640 H8 H 0.118688810 0.526625480 0.620300360 H9 H 0.338906830 0.496641810 0.572274950 H10 H 0.574518580 0.631574010 0.417452080 H11 H 0.383593540 0.725816260 1.098870600 H12 H 0.032381130 0.639156240 0.422534130 H13 H 0.387368840 0.621065260 0.169308540 H14 H -0.335822040 0.528306420 0.078278990 H15 H -0.195235140 0.567088510 0.324944930 H16 H 0.790218700 0.690941490 1.127941450 H17 H 0.617853870 0.737386210 0.421210470 H18 H 0.784562270 0.693642770 0.452294850 #END data_NPL2016_Tm_KAHLEK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.8741 _cell_length_b 16.8144 _cell_length_c 5.5755 _cell_angle_alpha 93.5938 _cell_angle_beta 108.8632 _cell_angle_gamma 94.9026 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.987460980 0.088481620 0.696360850 O2 O 0.944140170 0.389596530 0.368572310 N1 N 0.952983940 0.080016570 0.274986010 N2 N 0.885928000 0.455188130 0.689738320 C1 C 1.179930060 0.307739460 0.840505600 C2 C 1.223307310 0.359800160 1.063738960 C3 C 1.373360340 0.404051510 1.157516770 C4 C 1.483589790 0.396673210 1.029453150 C5 C 1.442142380 0.344749080 0.808282640 C6 C 1.291302550 0.300773380 0.714454970 C7 C 1.015751610 0.261760320 0.746319470 C8 C 0.954138550 0.210177860 0.489442840 C9 C 0.966539250 0.121111920 0.500728500 C10 C 0.648088730 0.187179430 0.458228810 C11 C 0.657945720 0.148174530 0.676684890 C12 C 0.526990130 0.099340130 0.690650870 C13 C 0.383573300 0.088424180 0.487098430 C14 C 0.372257700 0.126625380 0.268633650 C15 C 0.503566370 0.175450730 0.255070130 C16 C 0.784974910 0.241709620 0.435113710 C17 C 0.865021150 0.309238750 0.657490970 C18 C 0.902555610 0.387533870 0.556453860 H1 H 0.964760440 0.020925880 0.273351170 H2 H 0.938714420 0.106529450 0.113638780 H3 H 1.138436000 0.365184340 1.165442930 H4 H 1.404772800 0.443999320 1.330877410 H5 H 1.600792330 0.430993640 1.102036850 H6 H 1.527161960 0.338482310 0.707648500 H7 H 1.260733440 0.260789710 0.541672150 H8 H 1.002500120 0.223829170 0.891849370 H9 H 1.006397570 0.233894890 0.352911790 H10 H 0.932156580 0.508818720 0.657877280 H11 H 0.868219420 0.451810080 0.858375750 H12 H 0.769269110 0.154228700 0.834411550 H13 H 0.537422820 0.069313900 0.860821740 H14 H 0.281790680 0.050298220 0.498650130 H15 H 0.261392810 0.118573860 0.108853370 H16 H 0.494059630 0.205323090 0.084704250 H17 H 0.747462340 0.266351980 0.251756840 H18 H 0.801935300 0.316980760 0.794410470 #END data_NPL2016_Tm_KAWJAU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.868 _cell_length_b 11.6679 _cell_length_c 11.1797 _cell_angle_alpha 90.0 _cell_angle_beta 107.4845 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.287683000 0.265476900 0.152460950 O1 O 1.030583070 -0.000691710 1.001618220 N1 N 0.732015140 0.076487500 0.588710680 C1 C 0.849301830 -0.016462080 0.593381160 C2 C 0.639813900 0.202564570 0.745869050 C3 C 0.744191050 0.109636250 0.708666220 C4 C 0.637099310 0.184020800 0.882469460 C5 C 0.395431430 0.219459390 0.259141100 C6 C 0.868032770 0.039278910 0.790414130 C7 C 0.933671390 -0.041142610 0.717505690 C8 C 0.872969500 -0.068708790 0.479937820 C9 C 0.505522800 0.054608120 0.385683100 C10 C 0.615592010 0.243345560 0.458102490 C11 C 0.615556550 0.125250200 0.477558560 C12 C 0.503630800 0.291317940 0.348837490 C13 C 0.915775870 -0.002204850 0.388511780 C14 C 0.920027240 0.057086510 0.925566060 C15 C 0.859521600 -0.187740140 0.463453310 C16 C 0.827676870 0.158180090 0.967113810 C17 C 0.395096810 0.101661410 0.275544570 C18 C 1.076239220 -0.128709060 0.767920110 C19 C 0.512481300 0.083709190 0.887591060 C20 C 0.941452570 -0.053166770 0.282948220 C21 C 0.567933410 0.293594260 0.927806850 C22 C 0.886834880 -0.238797760 0.358201740 C23 C 0.927141040 -0.171685380 0.267365180 H1 H 0.507103860 -0.036979910 0.400633080 H2 H 0.501253640 0.382718020 0.331962280 H3 H 0.501827900 0.074242930 0.982351300 H4 H 0.974044020 -0.000431850 0.213080750 H5 H 0.556475230 0.282019990 1.022106770 H6 H 0.559682500 0.002730000 0.860426230 H7 H 0.700323040 0.286314660 0.739860020 H8 H 0.912208460 0.233605640 0.969635110 H9 H 0.657009560 0.366045670 0.929958470 H10 H 0.828838960 0.141910400 1.063589530 H11 H 0.947683970 -0.211344340 0.185149180 H12 H 0.435709530 0.316091180 0.865826950 H13 H 0.503724490 0.206267080 0.682191570 H14 H 1.179327340 -0.094370530 0.848299550 H15 H 0.875680650 -0.331022120 0.346904340 H16 H 0.826047620 -0.239789210 0.533406990 H17 H 0.928736470 0.089814000 0.400692230 H18 H 0.704834320 0.297511900 0.527736480 H19 H 1.022993850 -0.204521130 0.802010250 H20 H 0.378373280 0.099473150 0.824546950 H21 H 0.309047130 0.048471710 0.203031430 H22 H 1.135317100 -0.156298270 0.695992860 #END data_NPL2016_Tm_KAWJAU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,1/2+x,1/2+z 3 1/2+y,-x,1/2+z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 +y,1/2-x,1/2-z 7 1/2-y,+x,1/2-z 8 1/2+x,1/2+y,-z _cell_length_a 18.6161 _cell_length_b 18.6161 _cell_length_c 11.689 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.579003410 0.131452740 0.160575290 F1 F 0.695002100 -0.192006110 -0.497467450 N1 N 0.619601070 0.014959160 -0.179714610 C1 C 0.602514280 0.069339380 -0.012155820 C2 C 0.613523410 0.003407460 -0.064291960 C3 C 0.590042850 0.074998520 0.110439860 C4 C 0.612809590 0.089329180 -0.202217710 C5 C 0.638872400 -0.038319900 -0.261479930 C6 C 0.601514760 0.123752490 -0.099297100 C7 C 0.617806970 -0.067372040 -0.004994040 C8 C 0.597098310 -0.100006950 -0.273639050 C9 C 0.587285630 0.003215490 0.173851210 C10 C 0.634281680 -0.057511220 0.124045970 C11 C 0.612711810 0.118456640 -0.318767870 C12 C 0.714142000 -0.038423940 0.139682910 C13 C 0.699864970 -0.028857840 -0.329240330 C14 C 0.586291470 0.201799520 -0.080389640 C15 C 0.650293450 0.181925560 -0.343134840 C16 C 0.574268750 0.085334620 -0.407601670 C17 C 0.676610870 -0.141596450 -0.419829310 C18 C 0.616148520 -0.152437050 -0.352854370 C19 C 0.618276150 -0.128016660 0.186883540 C20 C 0.574009760 0.114450880 -0.517027590 C21 C 0.718749550 -0.080488300 -0.409587200 C22 C 0.649439150 0.211332220 -0.452562800 C23 C 0.611526430 0.177612470 -0.540071750 H1 H 0.566376780 -0.095737260 -0.013753570 H2 H 0.544106750 0.036806050 -0.390415740 H3 H 0.731898140 0.019209940 -0.319311360 H4 H 0.601294160 0.013591920 0.263083180 H5 H 0.658370770 -0.101998410 -0.044367940 H6 H 0.681041220 0.207540620 -0.275920590 H7 H 0.530747970 -0.013658030 0.172956780 H8 H 0.748454460 -0.081365350 0.106621640 H9 H 0.728131430 0.011135500 0.094946830 H10 H 0.549202050 -0.106465110 -0.222227120 H11 H 0.630717910 -0.123152900 0.277960150 H12 H 0.726669580 -0.031070990 0.230292310 H13 H 0.561631110 -0.142803020 0.178862850 H14 H 0.650611280 -0.172024190 0.152231870 H15 H 0.584534930 -0.200724490 -0.363891050 H16 H 0.569021600 0.227854530 -0.159355470 H17 H 0.765565100 -0.074146850 -0.463524680 H18 H 0.633905220 0.230015340 -0.048684980 H19 H 0.611126200 0.200314930 -0.625433030 H20 H 0.545049370 0.208343190 -0.015033470 H21 H 0.678911230 0.260397150 -0.469589660 H22 H 0.543995840 0.088022480 -0.584426840 #END data_NPL2016_Tm_KAYWIR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.0179 _cell_length_b 4.2907 _cell_length_c 15.2718 _cell_angle_alpha 90.0 _cell_angle_beta 98.5775 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.248479870 0.762681950 0.175221100 O2 O 0.056705770 1.239731120 0.048157800 O3 O 0.037109640 0.911248100 0.150670230 N1 N 0.175268140 0.769755870 0.183135960 N2 N 0.197431550 1.084606480 0.070208590 N3 N 0.074863550 1.044424530 0.104767850 N4 N 0.321664320 0.980541830 0.083739250 C1 C 0.151025520 0.960938410 0.119488890 C2 C 0.256891490 0.952851690 0.107091240 C3 C 0.385919850 0.866203130 0.138489970 H1 H 0.325961010 1.143151880 0.037215000 H2 H 0.428497690 0.857836400 0.098131960 H3 H 0.376789490 0.631200200 0.161364490 H4 H 0.402182430 1.015141580 0.196140640 #END data_NPL2016_Tm_KAYWIR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9088 _cell_length_b 13.825 _cell_length_c 5.1765 _cell_angle_alpha 90.0 _cell_angle_beta 96.6387 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.629330510 0.335254330 0.092440720 O2 O 0.152348200 0.418207210 0.023764630 O3 O 0.206136310 0.317565970 -0.276316540 N1 N 0.495023950 0.312870090 -0.070028380 N2 N 0.448070910 0.425716440 0.231338280 N3 N 0.238070610 0.368158540 -0.085226530 N4 N 0.701901730 0.439447670 0.432721390 C1 C 0.398116340 0.368824420 0.027085480 C2 C 0.592119450 0.402919620 0.262026260 C3 C 0.848886340 0.392368860 0.488658840 H1 H 0.666041040 0.483706520 0.567588770 H2 H 0.907234980 0.391113050 0.314694850 H3 H 0.838402610 0.318283810 0.558444550 H4 H 0.916324260 0.434487590 0.637238380 #END data_NPL2016_Tm_KEFYOK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4366 _cell_length_b 11.6214 _cell_length_c 15.028 _cell_angle_alpha 90.0 _cell_angle_beta 103.0765 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.290016760 0.546842280 0.423819470 O2 O 0.370320910 0.562846570 0.569837800 N1 N 0.286983270 0.520143730 0.502134860 N2 N 0.238628980 0.456785520 0.682494560 C1 C 0.036801900 0.284432290 0.702833160 C2 C 0.059353650 0.318613830 0.610429400 C3 C 0.164838970 0.404406190 0.604665460 C4 C 0.182120650 0.433950890 0.516095440 C5 C 0.099319560 0.381329830 0.437524840 C6 C -0.001496650 0.298329380 0.444743000 C7 C -0.019939640 0.267804440 0.531625100 H1 H 0.322704650 0.507480380 0.676129330 H2 H 0.237406730 0.419061760 0.742455000 H3 H -0.037233730 0.211422950 0.697010260 H4 H -0.008054640 0.355281530 0.735950980 H5 H 0.139011000 0.257911800 0.748955830 H6 H 0.117693930 0.408155910 0.372265490 H7 H -0.065359700 0.257169100 0.384246190 H8 H -0.099067450 0.202340050 0.537848260 O3 O 0.844907720 0.977682780 0.593088520 O4 O 0.673724810 0.862125370 0.610463650 N3 N 0.740499370 0.915960750 0.561595720 N4 N 0.492685250 0.773641040 0.468777150 C8 C 0.420669900 0.748005120 0.276795560 C9 C 0.543163240 0.824837780 0.324015680 C10 C 0.576226620 0.832585710 0.421200250 C11 C 0.692898940 0.905756070 0.462746990 C12 C 0.771747790 0.968596780 0.410700280 C13 C 0.737153670 0.960533590 0.316907640 C14 C 0.623140020 0.887915660 0.274665920 H9 H 0.530155150 0.769477870 0.537182610 H10 H 0.430242750 0.709587230 0.436223860 H11 H 0.413407630 0.746359720 0.203390140 H12 H 0.315722010 0.776898420 0.288246440 H13 H 0.436691390 0.658863870 0.300996550 H14 H 0.859490900 1.022365220 0.446698240 H15 H 0.797575020 1.009129150 0.276441840 H16 H 0.595891150 0.880564120 0.200792370 #END data_NPL2016_Tm_KEFYOK02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.0771 _cell_length_b 13.5206 _cell_length_c 13.9223 _cell_angle_alpha 90.0 _cell_angle_beta 89.9434 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326999190 0.835032550 0.246606430 C2 C 0.165274280 0.903442840 0.184783000 C3 C 0.044597110 0.991086650 0.221745750 C4 C 0.075804860 1.016022240 0.318996270 C5 C 0.231271160 0.951086360 0.379957020 C6 C 0.355927890 0.861545610 0.344889140 C7 C 0.120309580 0.877629570 0.080397940 N1 N 0.438028800 0.747917460 0.209872430 N2 N 0.524992270 0.798656980 0.413850260 O1 O 0.544102500 0.826442980 0.497336090 O2 O 0.644990620 0.719513380 0.385757690 H1 H -0.079393170 1.041653550 0.173394450 H2 H -0.021342900 1.085190370 0.345831370 H3 H 0.262406840 0.966747770 0.455452030 H4 H -0.055244220 0.927522680 0.046689970 H5 H 0.023764260 0.802541200 0.071960760 H6 H 0.350925920 0.881872370 0.040002330 H7 H 0.582269990 0.706182360 0.252598150 H8 H 0.459807600 0.741428370 0.138265370 #END data_NPL2016_Tm_KETVEK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/2+x,-y,1/2+z 8 1/2-x,+y,1/2+z _cell_length_a 9.6878 _cell_length_b 14.2765 _cell_length_c 14.1176 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042074270 0.720910430 0.293861530 C2 C -0.077370170 0.662231860 0.251222500 C3 C -0.084877840 0.735145250 0.169766890 C4 C -0.008545920 0.805790030 0.234935040 O1 O 0.057421140 0.728436470 0.392780870 H1 H 0.141573570 0.695923160 0.267607720 H2 H -0.027181930 0.754481540 0.417039650 H3 H -0.168712610 0.666414620 0.296693160 H4 H -0.057723310 0.588952590 0.233952490 H5 H -0.021208890 0.714441950 0.109488630 H6 H -0.186851730 0.754829870 0.143934040 H7 H 0.068486780 0.852457410 0.204106070 H8 H -0.081990540 0.847576570 0.276072150 C5 C 0.322510410 0.585281740 0.486778890 C6 C 0.220885560 0.540224820 0.558316530 C7 C 0.215595920 0.453382010 0.492198620 C8 C 0.268957500 0.516336510 0.410351790 O2 O 0.319873150 0.682559740 0.470327170 H9 H 0.429131540 0.568958810 0.505837220 H10 H 0.227172020 0.698515150 0.451747280 H11 H 0.122387770 0.577832420 0.557872850 H12 H 0.254647140 0.531290120 0.631484990 H13 H 0.291803720 0.400755870 0.512530460 H14 H 0.116092460 0.419029700 0.482630560 H15 H 0.182995150 0.547688960 0.371215980 H16 H 0.342824960 0.487463720 0.359851960 #END data_NPL2016_Tm_KETVEK03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 5.1717 _cell_length_b 9.3366 _cell_length_c 10.0589 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370646890 0.942299160 0.256059350 C2 C 0.153988830 1.051949280 0.224913000 C3 C 0.121292400 1.072595520 0.377140900 C4 C 0.256937300 0.925967610 0.397882460 O1 O 0.404755650 0.820911970 0.174641790 H1 H 0.559098020 0.995026780 0.259638620 H2 H 0.237339730 0.776659490 0.166240750 H3 H 0.201337220 1.144484190 0.163311840 H4 H -0.014119260 0.997448870 0.182190760 H5 H -0.074665550 1.084584920 0.415442720 H6 H 0.239140060 1.161080630 0.414064690 H7 H 0.390648750 0.913228310 0.480935860 H8 H 0.116037610 0.838488150 0.400238440 #END data_NPL2016_Tm_KETYAJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.2579 _cell_length_b 8.6031 _cell_length_c 15.2267 _cell_angle_alpha 90.0 _cell_angle_beta 98.9294 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.899571490 0.260936340 0.034574820 Cl2 Cl 0.473185460 0.230903470 0.313225000 C1 C 0.454696280 0.481328280 0.168037120 C2 C 0.310532470 0.393084330 0.126572510 C3 C 0.327667400 0.238452580 0.075408180 C4 C 0.295858430 0.085142550 0.124516710 C5 C 0.404440100 -0.052406600 0.125300020 C6 C 0.541575830 -0.054492660 0.199358500 C7 C 0.625219520 0.093730670 0.192718740 C8 C 0.729148280 0.103705340 0.135322780 C9 C 0.764883200 0.247746200 0.103854980 C10 C 0.685173980 0.379383910 0.119162140 C11 C 0.582442370 0.371025960 0.177030370 C12 C 0.573480770 0.232375040 0.223484510 H1 H 0.475856710 0.576676650 0.124486820 H2 H 0.439179840 0.532206480 0.231572610 H3 H 0.245765900 0.474836790 0.081733710 H4 H 0.246434290 0.369322980 0.179495670 H5 H 0.435440340 0.232921030 0.055074090 H6 H 0.250620470 0.242961590 0.013328630 H7 H 0.189804400 0.041746240 0.092107090 H8 H 0.280588800 0.110938270 0.192533910 H9 H 0.441845490 -0.058685100 0.060548930 H10 H 0.344689090 -0.160403880 0.132229330 H11 H 0.507464820 -0.066973710 0.264401840 H12 H 0.608761050 -0.155267660 0.189020810 H13 H 0.775465350 -0.001354110 0.112206700 H14 H 0.696730250 0.485462700 0.082686180 #END data_NPL2016_Tm_KETYAJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.1117 _cell_length_b 11.4945 _cell_length_c 12.4603 _cell_angle_alpha 111.4798 _cell_angle_beta 91.5433 _cell_angle_gamma 96.4463 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.900370270 0.201334360 0.933393840 Cl2 Cl 1.248402070 -0.168675110 0.563112260 C1 C 1.316115130 -0.091126260 0.823897680 C2 C 1.461288680 -0.012636570 0.806571640 C3 C 1.445794470 0.113450660 0.789246120 C4 C 1.456840790 0.110463530 0.663069570 C5 C 1.341971060 0.172229500 0.614724850 C6 C 1.189407400 0.092461140 0.560444810 C7 C 1.119010990 0.048497260 0.649010600 C8 C 1.032277910 0.124782960 0.729777530 C9 C 1.014146210 0.108997140 0.833992980 C10 C 1.096428500 0.030146660 0.865510840 C11 C 1.182140270 -0.047077880 0.785262100 C12 C 1.171032290 -0.049792410 0.672405050 H1 H 1.320596430 -0.191367940 0.776827540 H2 H 1.310815420 -0.076592660 0.915243150 H3 H 1.514303780 -0.073310450 0.732930540 H4 H 1.537494200 0.007575150 0.882231150 H5 H 1.535372450 0.183598430 0.843284630 H6 H 1.344307340 0.149371890 0.823975040 H7 H 1.458565730 0.014002720 0.602869680 H8 H 1.565383750 0.160268560 0.660253540 H9 H 1.392160730 0.200114000 0.547478910 H10 H 1.321062170 0.259617170 0.683512820 H11 H 1.119945640 0.151513770 0.535840320 H12 H 1.205500910 0.013315530 0.482113500 H13 H 0.985953150 0.199699040 0.713044230 H14 H 1.100689540 0.033762450 0.953578340 Cl3 Cl 0.756479640 0.474650300 0.187867120 Cl4 Cl 1.405306360 0.547711020 0.397406910 C13 C 1.162526690 0.349616000 0.413928630 C14 C 1.253894410 0.253757790 0.325466680 C15 C 1.236672500 0.236879750 0.195240130 C16 C 1.369435780 0.297655990 0.147531430 C17 C 1.338022870 0.381101690 0.077839930 C18 C 1.325586190 0.523335340 0.145072160 C19 C 1.202300670 0.531102670 0.224171680 C20 C 1.055449580 0.522098810 0.182898420 C21 C 0.940988510 0.480923740 0.236827700 C22 C 0.970637520 0.432576420 0.321240150 C23 C 1.116538390 0.441506230 0.363306750 C24 C 1.226326410 0.509442350 0.325707730 H15 H 1.229096570 0.396319170 0.495888150 H16 H 1.063000280 0.298669870 0.430882900 H17 H 1.371076430 0.280432240 0.354947210 H18 H 1.223074210 0.162261430 0.332371940 H19 H 1.221979490 0.135590800 0.144635750 H20 H 1.133935870 0.269141610 0.177267950 H21 H 1.453600580 0.350271020 0.217661580 H22 H 1.422542350 0.220277900 0.089176830 H23 H 1.427456840 0.377657230 0.020214590 H24 H 1.236377490 0.338379210 0.021588810 H25 H 1.301320160 0.566218530 0.082595060 H26 H 1.430752420 0.571881000 0.192675450 H27 H 1.032180330 0.541379110 0.105828040 H28 H 0.882180120 0.381940160 0.349414740 #END data_NPL2016_Tm_KIDJUD01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.1836 _cell_length_b 7.3804 _cell_length_c 12.1156 _cell_angle_alpha 83.0926 _cell_angle_beta 89.4897 _cell_angle_gamma 79.6248 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826209720 0.091582790 0.562208770 C2 C 0.985310410 -0.052620850 0.615533740 C3 C 1.151752190 -0.142298030 0.552406800 C4 C 0.646412980 0.200542010 0.621778710 C5 C 0.679777340 0.257886210 0.725475960 C6 C 0.508121140 0.359920930 0.779056960 C7 C 0.298739220 0.405730290 0.730843230 C8 C 0.262729670 0.348971840 0.628102040 C9 C 0.434675960 0.247391160 0.574355050 C10 C 0.983215660 -0.115566830 0.736907740 C11 C 0.814144570 -0.202035560 0.782902110 C12 C 0.815770020 -0.265510110 0.895754350 C13 C 0.987336600 -0.244696800 0.964215930 C14 C 1.158160080 -0.161284400 0.918892670 C15 C 1.156638910 -0.098126920 0.805820640 C16 C 1.167202870 -0.099045870 0.437254550 C17 C 1.009933510 0.047016540 0.384162210 C18 C 0.843778910 0.136968130 0.447347340 C19 C 1.351732960 -0.202945060 0.378062500 C20 C 1.323885530 -0.257422170 0.272955770 C21 C 1.499821130 -0.353512210 0.219151290 C22 C 1.708172770 -0.396165070 0.268602810 C23 C 1.738720140 -0.342258920 0.372758260 C24 C 1.562466990 -0.246624880 0.426724850 C25 C 1.014358320 0.112745400 0.263222100 C26 C 1.186467610 0.196853800 0.218731220 C27 C 1.187203020 0.262768600 0.106314270 C28 C 1.015189480 0.246568170 0.036730600 C29 C 0.841583990 0.165321490 0.080526130 C30 C 0.840687680 0.099804760 0.193198570 H1 H 1.268461770 -0.256475090 0.594324090 H2 H 0.841450150 0.224446020 0.763838590 H3 H 0.538335210 0.403764710 0.858869470 H4 H 0.164967860 0.484604990 0.773005940 H5 H 0.100250300 0.382694770 0.589989050 H6 H 0.404118410 0.200892680 0.495392590 H7 H 0.680237880 -0.217330020 0.729741880 H8 H 0.683174000 -0.331648320 0.930338650 H9 H 0.988203080 -0.293822230 1.052214840 H10 H 1.292690160 -0.145296190 0.971506120 H11 H 1.289000590 -0.032366100 0.770479660 H12 H 0.728622070 0.252614080 0.405769100 H13 H 1.163086230 -0.226288200 0.233612130 H14 H 1.473826220 -0.395119330 0.138209460 H15 H 1.845376240 -0.470348790 0.226304180 H16 H 1.900324900 -0.373515670 0.411843110 H17 H 1.588968170 -0.202089630 0.506758280 H18 H 1.320794900 0.208437770 0.272714060 H19 H 1.322055190 0.327120300 0.072932730 H20 H 1.016188390 0.297548440 -0.050947600 H21 H 0.706758010 0.152841300 0.027037490 H22 H 0.706132970 0.035719830 0.227331830 #END data_NPL2016_Tm_KIDJUD02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 6.2169 _cell_length_b 24.1915 _cell_length_c 7.3609 _cell_angle_alpha 90.0 _cell_angle_beta 100.1336 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.673014230 0.531735680 0.602732840 C2 C 0.513729890 0.557670850 0.470114090 C3 C 0.349823520 0.525532330 0.367223010 C4 C 0.850091290 0.562121140 0.724347750 C5 C 0.814250630 0.613111580 0.804348950 C6 C 0.983361100 0.640496850 0.917780710 C7 C 1.192587520 0.617860320 0.952735950 C8 C 1.231018410 0.567360600 0.873536060 C9 C 1.061611450 0.539886380 0.760518970 C10 C 0.513423640 0.618132470 0.432600170 C11 C 0.681922390 0.642415590 0.357157530 C12 C 0.678158980 0.698633200 0.317414180 C13 C 0.505090480 0.731380000 0.351348440 C14 C 0.334961200 0.707439190 0.423966240 C15 C 0.338612540 0.651107560 0.463323760 C16 C 0.336983230 0.468119670 0.386164970 C17 C 0.494375740 0.442284750 0.520731450 C18 C 0.658090600 0.474442600 0.623822330 C19 C 0.155486280 0.437812050 0.269570630 C20 C 0.186514700 0.386110850 0.192169250 C21 C 0.013582810 0.358487450 0.084357380 C22 C -0.194842340 0.381624890 0.052505570 C23 C -0.228508940 0.432838210 0.129132160 C24 C -0.055255930 0.460546670 0.236531400 C25 C 0.492199200 0.382012950 0.561018280 C26 C 0.320248900 0.358460510 0.633810290 C27 C 0.321489060 0.302440640 0.676145940 C28 C 0.495256470 0.269129750 0.647243100 C29 C 0.668556280 0.292324490 0.577034660 C30 C 0.667481110 0.348474320 0.535182570 H1 H 0.233046400 0.545947920 0.261965330 H2 H 0.652658790 0.631142520 0.779496330 H3 H 0.951291960 0.679710400 0.979074820 H4 H 1.324369750 0.639405810 1.040585870 H5 H 1.393391560 0.549455080 0.898701010 H6 H 1.093985980 0.501100400 0.696770170 H7 H 0.816989540 0.616996930 0.331683160 H8 H 0.810282630 0.716923970 0.259560610 H9 H 0.502560070 0.775221440 0.320741520 H10 H 0.199323600 0.732586910 0.450078720 H11 H 0.206790180 0.632451010 0.520715700 H12 H 0.773332360 0.454180670 0.730618140 H13 H 0.347435270 0.367682010 0.214822140 H14 H 0.041963400 0.318702500 0.025090430 H15 H -0.329697730 0.359913640 -0.030908470 H16 H -0.390198540 0.451133670 0.106390890 H17 H -0.084106840 0.499868920 0.298509160 H18 H 0.184581400 0.384294500 0.655244870 H19 H 0.186785120 0.284740490 0.732005850 H20 H 0.495801590 0.225434890 0.679823140 H21 H 0.804669370 0.266734510 0.554722020 H22 H 0.801815600 0.366536170 0.479657900 #END data_NPL2016_Tm_KIDJUD03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.4593 _cell_length_b 8.213 _cell_length_c 10.7863 _cell_angle_alpha 103.3873 _cell_angle_beta 90.2536 _cell_angle_gamma 89.9631 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148618590 0.959712280 0.901407930 C2 C 0.033992750 1.109215240 0.918344300 C3 C -0.112605470 1.145093000 1.015559370 C4 C 0.303206800 0.908092470 0.798211990 C5 C 0.255655010 0.908597120 0.671502870 C6 C 0.401227240 0.857902060 0.575825180 C7 C 0.597445890 0.806227330 0.604889730 C8 C 0.646560890 0.804906520 0.730454470 C9 C 0.500475760 0.855144830 0.826160390 C10 C 0.064145830 1.230906250 0.837153220 C11 C 0.256869360 1.306184090 0.830800690 C12 C 0.282903140 1.422816050 0.757086600 C13 C 0.116526600 1.466628630 0.688768120 C14 C -0.076363090 1.393603310 0.695298660 C15 C -0.102431310 1.277104180 0.769433970 C16 C -0.148328950 1.040552850 1.098735560 C17 C -0.033581340 0.891123190 1.081866520 C18 C 0.112528460 0.854967110 0.984379930 C19 C -0.303536110 1.091740530 1.201608040 C20 C -0.256533630 1.091142740 1.328372890 C21 C -0.402644970 1.141379360 1.423788820 C22 C -0.598869240 1.192690690 1.394401940 C23 C -0.647442810 1.194104580 1.268779560 C24 C -0.500822460 1.144321710 1.173334510 C25 C -0.063547320 0.769544660 1.163172710 C26 C -0.256178980 0.694150110 1.169574870 C27 C -0.282038440 0.577579820 1.243361040 C28 C -0.115576640 0.533951580 1.311703770 C29 C 0.077225150 0.607091630 1.305119660 C30 C 0.103120180 0.723523140 1.230911410 H1 H -0.195899880 1.262540670 1.030409360 H2 H 0.103649120 0.948595550 0.648151610 H3 H 0.361347510 0.858748280 0.478261570 H4 H 0.711027260 0.767314220 0.530229990 H5 H 0.798940850 0.765353840 0.754111080 H6 H 0.540026560 0.855793280 0.924045350 H7 H 0.386593200 1.271719320 0.883351680 H8 H 0.433255400 1.479852110 0.753051880 H9 H 0.137136880 1.557254600 0.631058330 H10 H -0.206636760 1.427017350 0.642528870 H11 H -0.252308580 1.219398440 0.773839100 H12 H 0.195519180 0.737367510 0.969366420 H13 H -0.104526140 1.051413140 1.351968930 H14 H -0.363185770 1.140450590 1.521398200 H15 H -0.712874620 1.231246430 1.468854980 H16 H -0.799824980 1.233371530 1.244871640 H17 H -0.539975450 1.143717920 1.075402700 H18 H -0.385965460 0.728472410 1.117001620 H19 H -0.432323140 0.520450760 1.247433360 H20 H -0.136053810 0.443376090 1.369470450 H21 H 0.207564490 0.573815100 1.357904940 H22 H 0.252932100 0.781308960 1.226457140 #END data_NPL2016_Tm_KIZCEC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9225 _cell_length_b 9.2623 _cell_length_c 10.0917 _cell_angle_alpha 90.0 _cell_angle_beta 98.3719 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112877300 0.182952180 0.603094570 C2 C 0.072731610 0.082301400 0.654056970 C3 C 0.099318490 -0.028724350 0.737693100 C4 C 0.165790970 -0.041177980 0.773306920 C5 C 0.205868860 0.059581800 0.723642280 C6 C 0.180042470 0.169665770 0.639272060 C7 C 0.018758110 0.311899030 0.487156110 C8 C 0.127676630 0.498510440 0.431267090 C9 C 0.159371920 0.644021880 0.446418410 N1 N 0.088842130 0.291854370 0.511492180 N2 N 0.122707890 0.426255400 0.538370940 N3 N 0.103442600 0.454772130 0.303517260 H1 H 0.020799490 0.089876620 0.630107790 H2 H 0.067287110 -0.105244180 0.775953530 H3 H 0.186147150 -0.127431660 0.838729670 H4 H 0.257859480 0.051911960 0.750537060 H5 H 0.211142190 0.247914890 0.601208950 H6 H -0.004378070 0.211331940 0.450020150 H7 H 0.007106950 0.394170810 0.410401960 H8 H -0.000621750 0.345247440 0.577888700 H9 H 0.096780490 0.346528450 0.295391860 H10 H 0.121531520 0.501200190 0.226621280 H11 H 0.179407710 0.660482160 0.550963810 H12 H 0.124344270 0.729420080 0.414721860 H13 H 0.198076900 0.651759630 0.384510270 #END data_NPL2016_Tm_KIZCEC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-y,1/2+x,3/4+z 4 1/2+y,1/2-x,1/4+z 5 1/2-x,1/2+y,3/4-z 6 1/2+x,1/2-y,1/4-z 7 +y,+x,-z 8 -y,-x,1/2-z _cell_length_a 7.2648 _cell_length_b 7.2648 _cell_length_c 39.0147 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229496070 0.698955690 0.073587070 C2 C 0.131393710 0.710894660 0.104521110 C3 C 0.137590310 0.567605980 0.128175730 C4 C 0.238753190 0.408916640 0.121615680 C5 C 0.334287940 0.395519200 0.090729670 C6 C 0.330387160 0.537798740 0.066994110 C7 C 0.085582850 0.980281960 0.051172900 C8 C 0.383769140 0.887765290 -0.000481660 C9 C 0.430371130 0.840595050 -0.036904860 N1 N 0.235292530 0.845705470 0.050019840 N2 N 0.266167520 0.785120920 0.015293720 N3 N 0.467231120 1.038731270 0.013406350 H1 H 0.049589190 0.831056060 0.110403300 H2 H 0.060812810 0.580590300 0.151889930 H3 H 0.242470560 0.297610510 0.140079030 H4 H 0.412816930 0.272417750 0.084940170 H5 H 0.403238560 0.525903270 0.042961810 H6 H -0.048104100 0.917954370 0.045069950 H7 H 0.114823540 1.087912110 0.032497760 H8 H 0.079140610 1.044512280 0.076388540 H9 H 0.572897700 1.101671550 0.001617250 H10 H 0.459573290 1.048123480 0.039225210 H11 H 0.353382650 0.718771260 -0.044467080 H12 H 0.577887200 0.813212330 -0.039396320 H13 H 0.395835230 0.954292900 -0.054130660 #END data_NPL2016_Tm_KIZMAI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2-x,1/2+y,-z 4 1/2+x,1/2-y,-z _cell_length_a 10.2215 _cell_length_b 14.3267 _cell_length_c 9.5053 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.336511290 0.109487220 0.173410600 S2 S 0.142705840 0.087361000 -0.109874280 N1 N 0.297240810 -0.073670780 0.175254500 N2 N 0.262355400 -0.076661990 -0.115020420 C1 C 0.290158090 0.008204990 0.104496800 C2 C 0.235841850 0.003016190 -0.044265850 C3 C 0.340261900 -0.148925270 -0.046523790 C4 C 0.285477630 -0.163250640 0.100989740 C5 C 0.331561570 -0.074983270 0.324306550 C6 C 0.222798420 -0.087634050 -0.261412580 C7 C 0.143025290 -0.199332190 0.098500620 C8 C 0.085182400 -0.207304240 0.243779290 C9 C 0.117968450 -0.281927580 0.331753670 C10 C 0.072920950 -0.285263780 0.469821270 C11 C -0.005174390 -0.213439760 0.522053340 C12 C -0.038275250 -0.138783530 0.435290170 C13 C 0.006760230 -0.135788540 0.297098880 H1 H 0.443596360 -0.128871080 -0.041020460 H2 H 0.332341560 -0.213110960 -0.107335910 H3 H 0.347253740 -0.213173360 0.156927010 H4 H 0.435977570 -0.060956090 0.338721220 H5 H 0.306744520 -0.143135140 0.367072850 H6 H 0.276815400 -0.021093700 0.379564170 H7 H 0.116455410 -0.083510250 -0.270709590 H8 H 0.257326300 -0.155032060 -0.299207510 H9 H 0.263936380 -0.031694180 -0.325799350 H10 H 0.084129250 -0.152050520 0.034579020 H11 H 0.142766470 -0.267463870 0.046200600 H12 H 0.178894500 -0.338016500 0.291648540 H13 H 0.098625040 -0.343779660 0.536611460 H14 H -0.040184490 -0.215820430 0.629596530 H15 H -0.098892720 -0.082654130 0.475188670 H16 H -0.017761070 -0.076963950 0.230322630 #END data_NPL2016_Tm_KIZMAI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.2389 _cell_length_b 14.9204 _cell_length_c 14.2598 _cell_angle_alpha 90.0 _cell_angle_beta 107.5138 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.171235940 0.696661400 0.650862740 S2 S 0.325333040 0.592275980 0.869869860 N1 N -0.164490030 0.652379670 0.677512650 N2 N -0.002653730 0.665664890 0.880721940 C1 C 0.029069640 0.662431360 0.715974820 C2 C 0.111938450 0.642402320 0.825147280 C3 C -0.208109140 0.684555980 0.834596140 C4 C -0.282253830 0.628583280 0.741594570 C5 C -0.257345800 0.664210650 0.572218770 C6 C 0.064250140 0.659547730 0.987548640 C7 C -0.275522100 0.526828900 0.762456470 C8 C -0.320425490 0.472694590 0.668986060 C9 C -0.173517520 0.425992390 0.645262850 C10 C -0.212913790 0.378134590 0.557555490 C11 C -0.400329070 0.375772380 0.492976250 C12 C -0.548569360 0.421149560 0.516698080 C13 C -0.508621800 0.469013660 0.604256410 H1 H -0.231569330 0.755967380 0.816998720 H2 H -0.285891080 0.667017970 0.886774890 H3 H -0.430808540 0.648501720 0.703377910 H4 H -0.225355090 0.730787100 0.549398400 H5 H -0.412632200 0.654863020 0.556794790 H6 H -0.201819630 0.614884740 0.530922630 H7 H 0.031818270 0.593547870 1.012470000 H8 H -0.009281230 0.711006140 1.017515290 H9 H 0.220040190 0.669787970 1.013616780 H10 H -0.132191250 0.508844140 0.810518060 H11 H -0.379859720 0.512014740 0.802271630 H12 H -0.026960720 0.428641750 0.694892550 H13 H -0.097000450 0.342790290 0.539791130 H14 H -0.431063130 0.338522770 0.424766110 H15 H -0.695169610 0.418902760 0.467178700 H16 H -0.625013390 0.503740620 0.622587600 S3 S 0.164348490 0.406667620 0.259389810 S4 S -0.011378880 0.410364770 0.015495100 N3 N -0.202301720 0.444224640 0.241282610 N4 N -0.331808490 0.362469670 0.058240790 C14 C -0.069811380 0.415389040 0.198317950 C15 C -0.146034610 0.391409400 0.089483540 C16 C -0.441083320 0.352974420 0.128551300 C17 C -0.410832550 0.437508830 0.190906790 C18 C -0.139134390 0.477805740 0.342159730 C19 C -0.429694260 0.337654990 -0.043342160 C20 C -0.494176710 0.521583770 0.128984420 C21 C -0.433470770 0.607733700 0.184809990 C22 C -0.256989560 0.647635370 0.187905380 C23 C -0.193052330 0.724037950 0.244259060 C24 C -0.304960820 0.761677130 0.298317170 C25 C -0.481498780 0.722731230 0.295275070 C26 C -0.545014040 0.646185500 0.238870870 H17 H -0.393613720 0.293851540 0.175124760 H18 H -0.593726440 0.344812700 0.087634380 H19 H -0.481665810 0.429244920 0.248002140 H20 H -0.064318620 0.425059120 0.392514040 H21 H -0.265328810 0.501557950 0.361206490 H22 H -0.037625890 0.533062770 0.348264030 H23 H -0.540621600 0.387430960 -0.077749600 H24 H -0.498972110 0.272314740 -0.045129570 H25 H -0.324006470 0.334758100 -0.083514360 H26 H -0.445365200 0.521635230 0.063588360 H27 H -0.652150400 0.515578920 0.104259200 H28 H -0.168941890 0.618325860 0.146342940 H29 H -0.055834710 0.754117160 0.245939660 H30 H -0.255289400 0.821215280 0.342177660 H31 H -0.569904550 0.752006400 0.336615240 H32 H -0.682713570 0.616058240 0.236753430 #END data_NPL2016_Tm_LABJON # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.3798 _cell_length_b 6.6346 _cell_length_c 18.7459 _cell_angle_alpha 90.0 _cell_angle_beta 93.2974 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.070171560 0.181661550 0.402588290 O2 O -0.199031620 0.673990360 0.272051700 O3 O 0.408426080 0.565773940 0.580936130 O4 O 0.551596810 0.303086370 0.668737970 O5 O 0.678089150 0.544156110 0.728101060 N1 N -0.082721460 0.392025640 0.326223280 N2 N 0.086523490 0.533925150 0.407039390 N3 N 0.193168850 0.542751180 0.462955810 N4 N 0.585276210 0.479604700 0.680304260 C1 C 0.030821990 0.345685630 0.382017850 C2 C -0.107712560 0.595337320 0.315347680 C3 C 0.005274230 0.701511410 0.370171200 C4 C 0.240568260 0.716390350 0.485888420 C5 C 0.354520000 0.734544780 0.546012710 C6 C 0.510793680 0.629412610 0.634427750 C7 C 0.525378150 0.834260860 0.635592070 C8 C 0.423507950 0.903247850 0.577641290 H1 H -0.145072930 0.284929330 0.298403040 H2 H -0.063276810 0.792870210 0.406207080 H3 H 0.087561810 0.799318040 0.342992110 H4 H 0.199807330 0.858980220 0.462332640 H5 H 0.599673890 0.920171100 0.673166460 H6 H 0.402527770 1.057158300 0.561202390 #END data_NPL2016_Tm_LABJON01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.5895 _cell_length_b 8.814 _cell_length_c 10.3937 _cell_angle_alpha 113.6782 _cell_angle_beta 105.9881 _cell_angle_gamma 75.2552 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.582461580 0.163800040 0.650437500 O2 O 0.745777770 0.047372130 0.949380400 O3 O 0.425603110 0.094469160 0.824652900 O4 O -0.031146110 0.350753110 0.315701740 O5 O 0.286521910 0.457569660 0.025610190 C1 C 0.710000990 0.190228950 0.580892580 C2 C 0.921358740 0.163269640 0.646441040 C3 C 0.923936700 0.118403250 0.763601570 C4 C 0.714431910 0.120769080 0.759574210 C5 C 0.614534300 0.245296940 0.461365240 C6 C 0.106389890 0.361637220 0.266755770 C7 C 0.266678470 0.415309790 0.117401360 C8 C 0.446025850 0.354368510 0.223657150 N1 N 0.619834830 0.085041600 0.850923930 N2 N 0.410349630 0.274698460 0.421814800 N3 N 0.329230300 0.329941970 0.312461910 N4 N 0.079201090 0.410214450 0.148885020 H1 H 1.056926730 0.175636460 0.614482240 H2 H 1.058452070 0.087852400 0.840505380 H3 H 0.727859200 0.261798070 0.410706810 H4 H -0.066584880 0.446295430 0.096159540 H5 H 0.549630410 0.449342530 0.285236780 H6 H 0.541919620 0.237477570 0.166367020 #END data_NPL2016_Tm_LAGWOH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.3959 _cell_length_b 8.2118 _cell_length_c 10.1784 _cell_angle_alpha 90.6139 _cell_angle_beta 82.4692 _cell_angle_gamma 67.0422 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.260508940 0.936586230 0.375428490 C2 C 0.244067700 1.037063500 0.132113650 C3 C 0.228853730 1.041266970 -0.011431100 C4 C 0.237407860 1.200391570 -0.076237060 C5 C 0.223942310 1.212666660 -0.211379900 C6 C 0.231571550 1.359850620 -0.274343670 C7 C 0.252699750 1.495435430 -0.202617290 C8 C 0.266255070 1.484180680 -0.067728880 C9 C 0.258733100 1.337139250 -0.003903750 C10 C 0.273611590 1.328665960 0.140597060 C11 C 0.264747530 1.168864830 0.201863130 S1 S 0.235656600 0.857907190 0.218908860 S2 S 0.280585070 1.144799100 0.370461020 S3 S 0.264387070 0.828878600 0.510032120 O1 O 0.210539000 0.920532910 -0.070887290 O2 O 0.291965500 1.444546330 0.206231880 H1 H 0.207621220 1.105793920 -0.264953970 H2 H 0.221051100 1.368957090 -0.379376990 H3 H 0.258601000 1.609899340 -0.251911340 H4 H 0.282714040 1.587689890 -0.009966360 #END data_NPL2016_Tm_LAGWOH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.2246 _cell_length_b 10.0794 _cell_length_c 13.6006 _cell_angle_alpha 90.0 _cell_angle_beta 100.1423 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.778231910 0.301952490 0.129490950 S2 S 0.472403260 0.143214760 0.111349130 S3 S 0.797381580 0.005051290 0.116080380 O1 O 0.165039840 0.306873280 0.108393440 O2 O 0.723001750 0.596519320 0.141483810 C1 C 0.453275010 0.314985040 0.118839670 C2 C 0.288453390 0.375353800 0.115981800 C3 C 0.285239860 0.522829390 0.122913640 C4 C 0.133955390 0.586168100 0.120656040 C5 C 0.127181310 0.723750550 0.126913890 C6 C 0.271543570 0.798698630 0.135509650 C7 C 0.423000580 0.736262670 0.137817430 C8 C 0.430816120 0.598435180 0.131547150 C9 C 0.594619430 0.534286190 0.134137120 C10 C 0.593660010 0.387803780 0.127200530 C11 C 0.689763590 0.141136320 0.118804020 H1 H 0.023629110 0.525885020 0.113962090 H2 H 0.009385270 0.772629820 0.125096730 H3 H 0.265944780 0.905825890 0.140400460 H4 H 0.536682920 0.792303980 0.144429760 #END data_NPL2016_Tm_LEBGEE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.3569 _cell_length_b 11.2409 _cell_length_c 38.5189 _cell_angle_alpha 90.0 _cell_angle_beta 92.4297 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.118598730 0.341914190 0.109245110 O2 O 0.036703110 0.526741870 0.119502380 O3 O -0.643671780 0.730146770 0.065066830 O4 O -0.900370260 0.638531460 0.028995680 N1 N -0.156947210 0.220073930 0.064666660 N2 N -0.227729750 0.120324990 0.046457680 N3 N -0.009126680 0.433169630 0.104511090 N4 N -0.715063260 0.642115760 0.048767420 C1 C -0.223274640 0.427831720 0.079945900 C2 C -0.362752450 0.531740070 0.075726180 C3 C -0.568460320 0.532673960 0.053052480 C4 C -0.640340510 0.430595000 0.034248400 C5 C -0.503943070 0.327831080 0.038272320 C6 C -0.290065710 0.322233910 0.061223690 C7 C -0.106892530 0.024367570 0.053851020 C8 C -0.180699140 -0.085247880 0.033801530 C9 C 0.103881860 0.015723510 0.080940380 H1 H -0.007732340 0.221573470 0.081850150 H2 H -0.308578710 0.610445360 0.090208680 H3 H -0.803382200 0.434608190 0.016773170 H4 H -0.555122720 0.248093330 0.024089850 H5 H -0.332914840 -0.065733790 0.015033390 H6 H -0.239349190 -0.155473940 0.051406020 H7 H -0.021486130 -0.120188350 0.020064850 H8 H 0.167345560 -0.075827070 0.084094140 H9 H 0.046302720 0.047858820 0.106225210 H10 H 0.264066820 0.069680290 0.073743030 O5 O 0.659888270 0.168421220 0.141245110 O6 O 0.624158480 0.352861900 0.156360280 O7 O -0.027687870 0.487860490 0.225440590 O8 O -0.275061310 0.361720830 0.249381120 N5 N 0.422215350 0.003761270 0.174397020 N6 N 0.364544300 -0.110494940 0.183215390 N7 N 0.559595760 0.248975540 0.157771750 N8 N -0.097682410 0.386668060 0.231652520 C10 C 0.357635400 0.217333540 0.180195670 C11 C 0.228670600 0.311373230 0.194660910 C12 C 0.041202270 0.287605300 0.217036870 C13 C -0.020270980 0.170378040 0.225699340 C14 C 0.107757000 0.077265970 0.211809200 C15 C 0.300480080 0.096868340 0.188326940 C16 C 0.498037880 -0.193405860 0.170543610 C17 C 0.435489580 -0.318836710 0.180083410 C18 C 0.710447840 -0.172871970 0.146796000 H11 H 0.550470580 0.024012480 0.156621230 H12 H 0.277463270 0.401794510 0.188414960 H13 H -0.168933660 0.155188870 0.243289350 H14 H 0.064596500 -0.013749690 0.218131010 H15 H 0.279413430 -0.320440900 0.197290070 H16 H 0.597265360 -0.362083940 0.193036150 H17 H 0.387113940 -0.371156880 0.156765620 H18 H 0.818602170 -0.253962730 0.143706940 H19 H 0.837749300 -0.103711030 0.156905040 H20 H 0.640791350 -0.144231160 0.120967380 #END data_NPL2016_Tm_LEBGEE02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4041 _cell_length_b 8.4392 _cell_length_c 10.5174 _cell_angle_alpha 64.9625 _cell_angle_beta 93.4859 _cell_angle_gamma 81.2934 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.807788840 0.404412400 0.366461970 O2 O 0.679636450 0.449867540 0.160360330 O3 O 0.150416180 0.225154130 0.100370920 O4 O 0.000633940 0.103443350 0.277124650 N1 N 0.634322890 0.284037280 0.586426690 N2 N 0.607946940 0.239001400 0.724088380 N3 N 0.682610230 0.393309330 0.288271090 N4 N 0.126934600 0.175812050 0.224583050 C1 C 0.513394290 0.258342250 0.498192300 C2 C 0.532344140 0.309371100 0.352650380 C3 C 0.405604760 0.282438090 0.264067820 C4 C 0.259141860 0.205325690 0.317845820 C5 C 0.235307460 0.154124520 0.460147910 C6 C 0.359467240 0.180598470 0.548042850 C7 C 0.738985740 0.247821770 0.805101100 C8 C 0.712669550 0.195661620 0.956778100 C9 C 0.916321310 0.305300970 0.757897990 H1 H 0.746623180 0.331271970 0.545712730 H2 H 0.422732570 0.322629690 0.154245070 H3 H 0.118709590 0.093928130 0.498571100 H4 H 0.344053490 0.142684700 0.657885240 H5 H 0.575294320 0.166968940 0.973951730 H6 H 0.730875740 0.302691380 0.986255130 H7 H 0.816178770 0.077899300 1.027119180 H8 H 1.001075440 0.206276960 0.733444590 H9 H 0.997215530 0.320183900 0.840787520 H10 H 0.890937740 0.432757490 0.662747420 #END data_NPL2016_Tm_LEPRON # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4911 _cell_length_b 6.4399 _cell_length_c 18.9781 _cell_angle_alpha 90.0 _cell_angle_beta 100.9553 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386735810 1.354877940 0.302334890 C2 C 0.412227410 1.552999030 0.336043620 C3 C 0.424697930 1.533481490 0.418452960 C4 C 0.449773140 1.725002640 0.454712780 C5 C 0.493151230 1.773904230 0.424567490 C6 C 0.481050530 1.797781970 0.342953590 C7 C 0.456260070 1.604920040 0.306986450 C8 C 0.387131100 1.328633060 0.221280110 C9 C 0.375238750 1.106143200 0.194471740 C10 C 0.379116530 1.080934600 0.115455810 C11 C 0.349187560 1.240126750 0.067627660 C12 C 0.360983590 1.462066020 0.094135530 C13 C 0.356853400 1.486774410 0.173033490 C14 C 0.337053020 1.325609610 0.318470960 C15 C 0.311142000 1.526585540 0.330011500 C16 C 0.261385440 1.481017870 0.338350220 C17 C 0.260123700 1.327854570 0.399727030 C18 C 0.285816470 1.127068420 0.388938890 C19 C 0.335488440 1.170792810 0.379834290 H1 H 0.407386820 1.224035260 0.328186460 H2 H 0.389134550 1.686802230 0.323484780 H3 H 0.393721280 1.504690640 0.440529290 H4 H 0.446828930 1.396414060 0.431647320 H5 H 0.426363740 1.858940150 0.445940890 H6 H 0.458552850 1.701036250 0.512815910 H7 H 0.509927650 1.914569560 0.449354070 H8 H 0.518102590 1.646924960 0.438139840 H9 H 0.458526420 1.933452150 0.329626830 H10 H 0.512182530 1.828044400 0.321078700 H11 H 0.479942870 1.471773340 0.315880930 H12 H 0.448014930 1.630917910 0.249127560 H13 H 0.422698160 1.353421950 0.214179820 H14 H 0.398269640 0.996413700 0.227927150 H15 H 0.340015280 1.065840930 0.200240110 H16 H 0.415284400 1.101745230 0.110346900 H17 H 0.369419840 0.923048970 0.097187970 H18 H 0.353462640 1.223363000 0.011871550 H19 H 0.312663840 1.209247510 0.068251620 H20 H 0.396508860 1.498135570 0.088577180 H21 H 0.338575510 1.573822110 0.060697670 H22 H 0.320625820 1.464431020 0.177294090 H23 H 0.366129760 1.645009180 0.191308940 H24 H 0.316344100 1.253293660 0.270711530 H25 H 0.328819760 1.607177980 0.378293610 H26 H 0.311029840 1.633248280 0.285177830 H27 H 0.243900710 1.625737340 0.347441990 H28 H 0.242196730 1.415085040 0.288103040 H29 H 0.276440130 1.399995570 0.450658270 H30 H 0.224396090 1.293753090 0.404057660 H31 H 0.285674270 1.020560250 0.433846250 H32 H 0.267369660 1.047845420 0.340699110 H33 H 0.352036340 1.025512690 0.368552700 H34 H 0.355466180 1.230513870 0.430334880 #END data_NPL2016_Tm_LEPRON01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.4419 _cell_length_b 18.6435 _cell_length_c 6.5147 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.927776310 0.198463570 0.058520050 C2 C 0.875166020 0.172846230 0.252939420 C3 C 0.785527790 0.214735530 0.297871660 C4 C 0.736647410 0.187573240 0.492084020 C5 C 0.716692740 0.106932260 0.483567530 C6 C 0.804371110 0.064329590 0.432924860 C7 C 0.850759850 0.092545680 0.237532460 C8 C 1.027721680 0.166677040 0.037374050 C9 C 1.075120730 0.141512210 0.236638140 C10 C 1.176003480 0.119795200 0.196644650 C11 C 1.182760890 0.062056450 0.029762540 C12 C 1.134932670 0.086135100 -0.168465110 C13 C 1.034229290 0.107977660 -0.128073810 C14 C 0.928799770 0.281127290 0.033175570 C15 C 0.961541660 0.304918500 -0.181172960 C16 C 0.957628440 0.386688700 -0.206849090 C17 C 1.011038730 0.425293460 -0.036101540 C18 C 0.977305560 0.401892550 0.176564060 C19 C 0.983673490 0.320325540 0.201412350 H1 H 0.887677280 0.178356910 -0.072720900 H2 H 0.920214890 0.179868700 0.386750950 H3 H 0.799940850 0.271825740 0.316878480 H4 H 0.738655710 0.209961240 0.165784500 H5 H 0.781119690 0.198748530 0.624952940 H6 H 0.672445320 0.217578910 0.516495870 H7 H 0.686736030 0.088695080 0.628807120 H8 H 0.664582430 0.096614560 0.364515120 H9 H 0.853301870 0.068471880 0.561306630 H10 H 0.787976360 0.007308810 0.415999410 H11 H 0.803547740 0.085238850 0.107028580 H12 H 0.912112840 0.060596260 0.203516540 H13 H 1.071690620 0.210298310 -0.018957070 H14 H 1.073069740 0.184144930 0.351843400 H15 H 1.038499030 0.095661050 0.302844310 H16 H 1.215429370 0.167182660 0.148100120 H17 H 1.207973660 0.100806440 0.338947050 H18 H 1.255308200 0.048610600 -0.000029720 H19 H 1.149534920 0.012791570 0.085359930 H20 H 1.172359440 0.132203490 -0.232649280 H21 H 1.137904920 0.043519400 -0.283844190 H22 H 0.994574080 0.060665930 -0.080385060 H23 H 1.002240660 0.127391750 -0.269919720 H24 H 0.856936020 0.299486270 0.044608820 H25 H 1.032816080 0.287144740 -0.208269210 H26 H 0.918805190 0.278844690 -0.298366860 H27 H 0.984775100 0.401986590 -0.357467570 H28 H 0.885091350 0.404195370 -0.203002170 H29 H 1.085038530 0.412782630 -0.050327720 H30 H 1.004514080 0.483459830 -0.053687100 H31 H 1.017019180 0.429053420 0.296705550 H32 H 0.904984060 0.418641390 0.196291730 H33 H 0.958920550 0.304259190 0.353310860 H34 H 1.056639580 0.304269800 0.193698240 #END data_NPL2016_Tm_LEQKEY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.1489 _cell_length_b 7.7 _cell_length_c 16.101 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626566620 0.499174930 0.415860320 C2 C 0.818662660 0.486584330 0.354636910 C3 C 0.954568000 0.653605730 0.357309020 C4 C 0.809111960 0.810120350 0.341379250 C5 C 0.610147720 0.805594750 0.398676340 C6 C 0.479030240 0.341241180 0.412909600 O1 O 0.495602350 0.644247860 0.395970720 O2 O 0.926692910 0.966272640 0.358739240 O3 O 1.122591790 0.648497130 0.296109870 O4 O 0.733563220 0.464549720 0.272901910 O5 O 0.724533380 0.517825060 0.495380860 H1 H 0.920627490 0.376351550 0.372660280 H2 H 1.023093810 0.667896700 0.419636250 H3 H 0.757638720 0.804879760 0.276404870 H4 H 0.665769450 0.830531480 0.462137820 H5 H 0.493491500 0.905262110 0.380795690 H6 H 0.336514130 0.364239030 0.451945530 H7 H 0.566086890 0.226605950 0.434900200 H8 H 0.423349030 0.320385730 0.349475200 H9 H 0.926379490 1.033940890 0.308742770 H10 H 1.255918280 0.625675210 0.325101560 H11 H 0.614161940 0.502552370 0.537175840 H12 H 0.789966160 0.358614140 0.250317020 #END data_NPL2016_Tm_LEQKEY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.1786 _cell_length_b 6.5425 _cell_length_c 18.0996 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.718097080 0.080895160 0.383390600 C2 C 0.911344190 0.134751180 0.332643040 C3 C 1.053868360 0.299254560 0.368052350 C4 C 0.917174230 0.483875650 0.388640750 C5 C 0.729585180 0.413335750 0.437746980 C6 C 0.553988240 -0.058192640 0.346102570 O1 O 0.601080470 0.258138990 0.404066760 O2 O 1.052405780 0.621064690 0.429052600 O3 O 1.223445980 0.354237890 0.318699120 O4 O 0.835322140 0.213624960 0.264100340 O5 O 0.813133790 -0.014882960 0.445906050 H1 H 1.008911760 -0.003130350 0.324461620 H2 H 1.119225280 0.235948910 0.419394050 H3 H 0.856616090 0.554333410 0.337813580 H4 H 0.619619000 0.539701600 0.449718360 H5 H 0.797682660 0.359430540 0.490152090 H6 H 0.429915770 -0.102715420 0.385968230 H7 H 0.475715400 0.021742950 0.300565670 H8 H 0.633535770 -0.196397990 0.325900710 H9 H 0.700846560 -0.039081340 0.481814670 H10 H 0.972015880 0.746003830 0.434667580 H11 H 0.801186220 0.099460880 0.232884170 H12 H 1.357007200 0.330724330 0.344308060 #END data_NPL2016_Tm_LEQPIH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 16.2871 _cell_length_b 4.0641 _cell_length_c 17.5137 _cell_angle_alpha 90.0 _cell_angle_beta 98.3605 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.777707650 0.446621870 0.253415140 C1 C 0.740280980 0.620630870 0.191910230 C2 C 0.856912330 0.419543380 0.238601990 C3 C 0.919488090 0.247660420 0.292508280 C4 C 1.001923290 0.246356380 0.278446360 C5 C 1.060369740 0.082674610 0.330391820 C6 C 1.034758400 -0.071509120 0.393913380 C7 C 0.951166550 -0.054740180 0.402603990 C8 C 0.652262800 0.705162860 0.185231400 C9 C 0.615893910 0.887959150 0.121409990 C10 C 0.532328540 0.965692600 0.116182000 C11 C 0.488532930 0.859477690 0.174223750 C12 C 0.530710800 0.678921000 0.235322690 N1 N 0.791355520 0.694168530 0.143867890 N2 N 0.867432800 0.563136390 0.174337530 N3 N 0.894062850 0.100885010 0.353332400 N4 N 0.610930560 0.601701760 0.241399630 H1 H 1.017990390 0.370975990 0.228084110 H2 H 1.124825810 0.075868350 0.321565830 H3 H 1.078338340 -0.201709690 0.435900550 H4 H 0.928926390 -0.171790040 0.451437470 H5 H 0.653203660 0.963427870 0.078188940 H6 H 0.501860190 1.106763520 0.067679410 H7 H 0.423233770 0.914747700 0.172415610 H8 H 0.498616900 0.592019320 0.281631340 O2 O 0.244773500 0.608789510 0.301007480 C13 C 0.258891890 0.490711420 0.231615570 C14 C 0.308180570 0.477493830 0.350462900 C15 C 0.316699030 0.548923460 0.433079140 C16 C 0.388795440 0.449009380 0.480898050 C17 C 0.395747710 0.520343620 0.559040720 C18 C 0.331326780 0.688059460 0.586302840 C19 C 0.262358590 0.777510780 0.533701840 C20 C 0.204119210 0.580609840 0.160978130 C21 C 0.228413740 0.505611890 0.089534730 C22 C 0.175789050 0.594780290 0.023233730 C23 C 0.101790670 0.755188090 0.030554590 C24 C 0.083690560 0.819541420 0.104465710 N5 N 0.324845850 0.306600640 0.237528760 N6 N 0.356969180 0.297815240 0.315064010 N7 N 0.254452930 0.710968470 0.458472390 N8 N 0.133332340 0.735478000 0.168834350 H9 H 0.436738280 0.319650150 0.456272040 H10 H 0.450554790 0.447039940 0.597997090 H11 H 0.334256580 0.748973770 0.646835400 H12 H 0.210966840 0.908834730 0.552820130 H13 H 0.286751260 0.380926700 0.087594230 H14 H 0.192315870 0.540993810 -0.033186220 H15 H 0.058996910 0.829606500 -0.019671750 H16 H 0.026627800 0.944556280 0.112426740 #END data_NPL2016_Tm_LEQPIH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.2254 _cell_length_b 10.8247 _cell_length_c 13.1586 _cell_angle_alpha 95.5834 _cell_angle_beta 88.9079 _cell_angle_gamma 98.6918 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.144487100 0.178760740 0.607373430 C1 C 0.126856180 0.299269860 0.595975540 C2 C 0.209454940 0.140424450 0.516253660 C3 C 0.248170490 0.012800940 0.496285950 C4 C 0.313549300 -0.023869740 0.401037340 C5 C 0.349234460 -0.145377730 0.383568470 C6 C 0.318700560 -0.225073100 0.460934700 C7 C 0.253320260 -0.179156020 0.552965560 C8 C 0.056493490 0.375781210 0.678212820 C9 C 0.014854740 0.491760950 0.658336890 C10 C -0.052435610 0.562612020 0.737270370 C11 C -0.076097120 0.515434650 0.832056640 C12 C -0.030974570 0.398599850 0.843616940 N1 N 0.175428640 0.332001540 0.506484240 N2 N 0.229428600 0.228424690 0.454513380 N3 N 0.218166240 -0.062795410 0.571242390 N4 N 0.034046400 0.329206700 0.768826750 H1 H 0.334523910 0.042403360 0.344003710 H2 H 0.399973270 -0.177421240 0.310852440 H3 H 0.344744810 -0.320625080 0.450514170 H4 H 0.227883740 -0.238562100 0.615018670 H5 H 0.036038680 0.523274930 0.583023630 H6 H -0.086280730 0.652926850 0.725005590 H7 H -0.128476950 0.567548560 0.895690030 H8 H -0.047787250 0.358744250 0.916370730 O2 O 0.282972880 0.320104600 0.965989030 C13 C 0.389668810 0.358904310 0.891574200 C14 C 0.303410440 0.198382190 0.968634060 C15 C 0.212184210 0.121577400 1.042488490 C16 C 0.264111850 0.008729110 1.061482290 C17 C 0.176717390 -0.062118200 1.132500070 C18 C 0.042691040 -0.017861520 1.181859640 C19 C 0.001857260 0.096133900 1.157714550 C20 C 0.405010330 0.487502800 0.863267870 C21 C 0.505729470 0.521401490 0.780476320 C22 C 0.518378550 0.643787550 0.754779080 C23 C 0.430763160 0.726986630 0.811900680 C24 C 0.333769350 0.683561530 0.892775580 N5 N 0.468399500 0.270007940 0.852227260 N6 N 0.412432420 0.165353680 0.902700580 N7 N 0.083990890 0.165414060 1.089621310 N8 N 0.320086450 0.566436690 0.918730160 H9 H 0.369451260 -0.020559650 1.020807980 H10 H 0.212953210 -0.150066980 1.149379420 H11 H -0.028651020 -0.070002350 1.237981660 H12 H -0.101708630 0.133683730 1.194781020 H13 H 0.570641530 0.452449300 0.738999400 H14 H 0.595055530 0.673747040 0.691189630 H15 H 0.436997310 0.823303610 0.794403480 H16 H 0.263664690 0.745707350 0.938983080 #END data_NPL2016_Tm_LESFOF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.9599 _cell_length_b 16.9313 _cell_length_c 9.9939 _cell_angle_alpha 90.0 _cell_angle_beta 90.9767 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.026228990 0.043351180 0.690715070 O2 O 0.693860150 0.206212750 0.782091240 O3 O 0.914139690 0.249102260 0.628963690 O4 O 0.882640340 0.162903840 0.182956100 O5 O 0.628293840 0.079311140 0.115584320 N1 N 0.337674040 0.123140730 0.715227790 N2 N 0.755119250 0.209718070 0.664507290 N3 N 0.717708360 0.121450150 0.200441160 C1 C 0.427972040 0.122939070 0.589100410 C2 C 0.631804530 0.163450680 0.562560960 C3 C 0.724423150 0.163354910 0.435808420 C4 C 0.617219380 0.122577480 0.333959380 C5 C 0.417766390 0.081922980 0.355739820 C6 C 0.324254870 0.082460390 0.481047730 C7 C 0.148210340 0.083569120 0.760807230 C8 C 0.111100040 0.096791120 0.908629200 H1 H 0.431701180 0.153318690 0.783759800 H2 H 0.877818960 0.195215120 0.417973350 H3 H 0.338511870 0.050290300 0.273745400 H4 H 0.169941220 0.051486150 0.499516430 H5 H -0.039126730 0.065082580 0.937495280 H6 H 0.254806950 0.075444490 0.967707610 H7 H 0.090790060 0.159705380 0.929864270 #END data_NPL2016_Tm_LESFOF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.6067 _cell_length_b 5.0149 _cell_length_c 18.7779 _cell_angle_alpha 90.0 _cell_angle_beta 97.4091 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.325674960 0.535884080 0.036436060 O2 O 0.319471500 1.203248970 0.227402980 O3 O 0.474966920 1.470308120 0.261942680 O4 O 0.862592520 1.467908030 0.167509220 O5 O 0.900322500 1.179439130 0.086586750 N1 N 0.341077590 0.843560290 0.128348500 N2 N 0.428320460 1.288143130 0.224638510 N3 N 0.832572290 1.280464670 0.127225530 C1 C 0.461026610 0.949007060 0.127723770 C2 C 0.505363960 1.164062530 0.173811850 C3 C 0.626233040 1.271077460 0.173465740 C4 C 0.704614230 1.166853890 0.127388440 C5 C 0.664982690 0.956278640 0.081433950 C6 C 0.545250350 0.849205690 0.081677130 C7 C 0.277450160 0.656057000 0.081887710 C8 C 0.140509040 0.617284350 0.094553220 H1 H 0.290839280 0.934347380 0.163979650 H2 H 0.657575650 1.433983250 0.208914940 H3 H 0.729020760 0.878759100 0.046125560 H4 H 0.513121340 0.686379620 0.046518270 H5 H 0.089971240 0.516116640 0.048175770 H6 H 0.094122590 0.806800150 0.103251880 H7 H 0.136803610 0.493137640 0.142151350 #END data_NPL2016_Tm_LHISTD04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.2818 _cell_length_b 7.918 _cell_length_c 9.3687 _cell_angle_alpha 90.0 _cell_angle_beta 101.1983 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.955950600 0.194252390 0.996414350 C2 C 0.908810590 0.265795430 1.147386790 C3 C 0.898056760 0.116116220 1.249570910 C4 C 0.809044760 0.159180020 1.387463510 C5 C 0.559239230 0.268398770 1.521124340 C6 C 0.914218170 0.117555110 1.528462990 N1 N 0.648290990 0.348392090 1.109836340 N2 N 0.587109350 0.253856390 1.385125330 N3 N 0.752925000 0.187651130 1.612313160 O1 O 1.179508880 0.155450750 0.993114500 O2 O 0.747719830 0.182866030 0.904197860 H1 H 1.052700250 0.358813620 1.194512810 H2 H 1.090161050 0.060037420 1.272320790 H3 H 0.768522380 0.021375930 1.188950700 H4 H 0.405902610 0.334544600 1.558481380 H5 H 1.083604650 0.046265380 1.575165690 H6 H 0.561690140 0.280321540 1.015377630 H7 H 0.550354540 0.342522460 1.195592950 H8 H 0.665444540 0.470240910 1.078653040 H9 H 0.771035810 0.177682900 1.721016570 #END data_NPL2016_Tm_LHISTD13 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.3052 _cell_length_b 7.7052 _cell_length_c 18.6701 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042033140 0.974843730 0.242698950 C2 C 0.129892000 0.912092150 0.319835500 C3 C 0.154347060 1.071184250 0.368367460 C4 C 0.263556120 1.032513950 0.440519320 C5 C 0.174697400 1.071208820 0.507531230 C6 C 0.533861630 0.926392440 0.515785030 N1 N 0.386161340 0.834301030 0.307652050 N2 N 0.488378650 0.941482050 0.446773740 N3 N 0.349544660 1.003868890 0.554882720 O1 O 0.224391400 0.987380460 0.199804930 O2 O -0.183442060 1.008580820 0.237584360 H1 H 0.458545930 0.899698700 0.262940210 H2 H 0.497476510 0.844568000 0.353226540 H3 H 0.368899910 0.707657330 0.292950960 H4 H 0.005773470 0.813889550 0.342459910 H5 H 0.271257700 1.166982170 0.340425220 H6 H -0.033485710 1.127402080 0.373084100 H7 H 0.008685450 1.139098350 0.525220220 H8 H 0.693824800 0.862302220 0.539663680 H9 H 0.339159250 1.007613040 0.608735130 #END data_NPL2016_Tm_LIKBOW # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 22.609 _cell_length_b 15.1671 _cell_length_c 7.303 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.075053840 0.072494940 0.221246150 O2 O 0.172064290 0.044852240 0.230845130 N1 N -0.133586630 0.114443690 0.239167360 C1 C 0.131447570 0.071662130 0.140078410 C2 C 0.133665090 0.105000060 -0.044943490 C3 C 0.084503830 0.131539490 -0.136190730 C4 C -0.026163220 0.153371740 -0.133139830 C5 C -0.078942190 0.149968830 -0.038811390 C6 C -0.080918140 0.119708710 0.145204160 C7 C -0.027248380 0.095275660 0.228720850 C8 C 0.025290780 0.098868610 0.131129870 C9 C 0.027453070 0.127709940 -0.052159610 C10 C 0.189156020 0.115098200 -0.156548530 C11 C 0.168140420 0.172428920 -0.320032800 C12 C 0.099824020 0.162754510 -0.326315930 C13 C -0.187793260 0.148096790 0.158742010 C14 C -0.133708930 0.092724120 0.432807150 H1 H -0.025947960 0.176844910 -0.273300020 H2 H -0.118856470 0.171332080 -0.106708720 H3 H -0.025009030 0.073082160 0.368917730 H4 H 0.205529760 0.050549460 -0.201257670 H5 H 0.224956550 0.145608470 -0.078678080 H6 H 0.189043600 0.153698090 -0.448894460 H7 H 0.179380660 0.241336740 -0.293849650 H8 H 0.085472690 0.114636300 -0.429193150 H9 H 0.077731910 0.224741300 -0.360662310 H10 H -0.188625720 0.220448820 0.150847720 H11 H -0.194571830 0.121495710 0.021358450 H12 H -0.225048070 0.127034050 0.242599090 H13 H -0.179133300 0.082245170 0.477312160 H14 H -0.109450730 0.031593080 0.458083660 H15 H -0.113985810 0.144834060 0.517592810 #END data_NPL2016_Tm_LIKBOW01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.1047 _cell_length_b 22.1931 _cell_length_c 6.2674 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.212893220 0.898388490 0.543123150 O2 O 0.247213380 0.804788710 0.664513750 N1 N 0.106469490 1.098248500 0.315513560 C1 C 0.281397530 0.841670240 0.532800700 C2 C 0.386624270 0.834819150 0.362320020 C3 C 0.418696390 0.880181750 0.224658440 C4 C 0.369295640 0.986776200 0.104007280 C5 C 0.291789610 1.039717250 0.127962590 C6 C 0.184756390 1.045779860 0.291531090 C7 C 0.161172880 0.996426390 0.428455160 C8 C 0.240448650 0.943647820 0.401561470 C9 C 0.346285150 0.937173860 0.238999490 C10 C 0.474044870 0.778614080 0.318519150 C11 C 0.539404240 0.791606080 0.094820470 C12 C 0.537156830 0.861098880 0.070595640 C13 C 0.134129540 1.149283030 0.176295100 C14 C -0.001249880 1.103561170 0.485294240 H1 H 0.450172330 0.983263450 -0.022244740 H2 H 0.313254360 1.076643520 0.020207410 H3 H 0.082674180 0.997966370 0.557359050 H4 H 0.559919640 0.772646750 0.439398240 H5 H 0.406488380 0.737979580 0.322800120 H6 H 0.517006730 0.875680170 -0.093366080 H7 H 0.641850050 0.881371510 0.119318580 H8 H 0.061887600 1.186195420 0.221502230 H9 H 0.112431450 1.138273730 0.008729990 H10 H 0.247772760 1.165273240 0.188796320 H11 H -0.055036520 1.147229090 0.473909590 H12 H 0.049370340 1.099951580 0.643598930 H13 H -0.085971120 1.068676040 0.472768110 H14 H 0.649032180 0.772675040 0.073862830 H15 H 0.468420050 0.771722810 -0.026899410 #END data_NPL2016_Tm_LILJUL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7171 _cell_length_b 15.6835 _cell_length_c 15.0808 _cell_angle_alpha 90.0 _cell_angle_beta 115.1802 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.945337720 0.570728560 0.222645110 O2 O 0.805609070 0.505530050 0.114771410 O3 O 0.891280230 0.202224630 0.117085170 O4 O 1.016738300 0.170773880 0.070632830 O5 O 1.155842280 0.913362070 0.174309660 O6 O 1.304497360 0.943299520 0.144190410 N1 N 0.902655060 0.515923380 0.160155000 N2 N 0.967260590 0.220871520 0.098593680 C1 C 1.066710370 0.482761870 0.130860530 C2 C 0.973356940 0.455266160 0.140168550 C3 C 0.939178860 0.371138630 0.128363370 C4 C 1.001612100 0.310560800 0.110188720 C5 C 1.094629660 0.333371390 0.100171150 C6 C 1.125262850 0.417905050 0.109811100 C7 C 1.098594160 0.571906300 0.138776080 C8 C 1.188406660 0.601759430 0.133886370 C9 C 1.219602210 0.690693660 0.137327970 C10 C 1.160658890 0.757711070 0.155079750 C11 C 1.197130910 0.839204720 0.156565800 C12 C 1.287427800 0.857487690 0.139619600 C13 C 1.347748490 0.793797880 0.124394340 C14 C 1.311899350 0.710059120 0.123234560 C15 C 1.223487640 0.980800530 0.168800790 H1 H 0.865827640 0.353208030 0.133613210 H2 H 1.140479840 0.284576250 0.084225270 H3 H 1.196458440 0.434892470 0.100089480 H4 H 1.044935750 0.616772560 0.149499910 H5 H 1.244390810 0.557364580 0.125138440 H6 H 1.090608550 0.745820130 0.168709130 H7 H 1.418704780 0.808226770 0.113046590 H8 H 1.356953770 0.658279810 0.110886980 H9 H 1.262858390 1.011888860 0.240237290 H10 H 1.175655600 1.025760330 0.111474760 O7 O 0.445063910 0.107853670 0.208431940 O8 O 0.309438170 0.192420730 0.134453870 O9 O 0.396869700 0.485138770 0.116572380 O10 O 0.543634190 0.517875310 0.102613330 O11 O 0.632410080 -0.231295540 0.138863580 O12 O 0.782788370 -0.261886740 0.112964460 N3 N 0.403628520 0.171952460 0.160885590 N4 N 0.480067100 0.466601830 0.109826570 C16 C 0.559783370 0.201300750 0.117177380 C17 C 0.472378230 0.230573530 0.135417960 C18 C 0.444673070 0.316049870 0.131509320 C19 C 0.506644440 0.375615330 0.111336400 C20 C 0.594226770 0.351027480 0.093360750 C21 C 0.618389600 0.265513560 0.095094370 C22 C 0.585561970 0.111462420 0.115793120 C23 C 0.674503700 0.080977750 0.109743610 C24 C 0.703865460 -0.008276750 0.111500580 C25 C 0.642617430 -0.074969290 0.126561260 C26 C 0.677866570 -0.156742480 0.127212870 C27 C 0.769065830 -0.175614990 0.111766920 C28 C 0.831014940 -0.112286040 0.098296360 C29 C 0.796610120 -0.028272880 0.098371030 C30 C 0.710165690 -0.296114500 0.150055520 H11 H 0.375989200 0.335475680 0.143882390 H12 H 0.640894790 0.399235950 0.077574640 H13 H 0.684240730 0.247068440 0.077806070 H14 H 0.529749050 0.066823950 0.123250000 H15 H 0.733116630 0.125068400 0.105032650 H16 H 0.571577190 -0.062649350 0.138483290 H17 H 0.902136400 -0.127138810 0.087389360 H18 H 0.843284720 0.023295320 0.087968200 H19 H 0.756392690 -0.310454150 0.228073740 H20 H 0.669932800 -0.352075720 0.107641840 #END data_NPL2016_Tm_LILJUL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.7058 _cell_length_b 15.7202 _cell_length_c 11.9151 _cell_angle_alpha 90.0 _cell_angle_beta 94.7893 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.153806280 0.511275620 0.734309500 O2 O -0.063477350 0.593564770 0.681131200 O3 O 0.020893210 0.887368420 0.778847500 O4 O 0.138096780 0.920526490 0.945260350 O5 O 0.280695670 0.173790400 1.001249890 O6 O 0.420174450 0.145342120 1.176409300 N1 N 0.063394570 0.574457390 0.744511490 N2 N 0.091811840 0.869215800 0.871423230 C1 C 0.190218520 0.605278520 0.943472900 C2 C 0.112900440 0.633727340 0.838212180 C3 C 0.078012140 0.718730110 0.814479910 C4 C 0.124695290 0.778705620 0.896238180 C5 C 0.201478800 0.754887560 1.001615610 C6 C 0.230921140 0.669791360 1.024066150 C7 C 0.218550530 0.515865320 0.970764310 C8 C 0.311326010 0.486335600 1.063664780 C9 C 0.342016820 0.397528640 1.093051760 C10 C 0.286062870 0.330042080 1.019629860 C11 C 0.323144000 0.248786670 1.055440340 C12 C 0.408016460 0.231238060 1.161189730 C13 C 0.465742570 0.295309970 1.233796970 C14 C 0.431317910 0.378800550 1.197634860 C15 C 0.368291220 0.108729100 1.068226370 H1 H 0.015878900 0.737525950 0.733752870 H2 H 0.234730310 0.803348640 1.064055430 H3 H 0.285160420 0.651894460 1.107294790 H4 H 0.163017860 0.470764070 0.909727460 H5 H 0.372898280 0.530994240 1.124027860 H6 H 0.219110220 0.341362440 0.937628230 H7 H 0.532903460 0.281412510 1.315067480 H8 H 0.474958480 0.430929020 1.252418940 H9 H 0.485673460 0.088944870 1.029207140 H10 H 0.279649000 0.055925420 1.078591700 #END data_NPL2016_Tm_LIYTIW # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 10.2135 _cell_length_b 9.8039 _cell_length_c 15.4385 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.157395890 0.038468260 0.412023170 N2 N 0.213020660 -0.180626440 0.392793990 N3 N 0.839993130 -0.040212940 0.590960880 N4 N 0.787675860 0.180477670 0.606381170 C1 C 0.086061140 -0.169672350 0.362558990 C2 C -0.000684510 -0.263064700 0.326115400 C3 C -0.122905160 -0.213599130 0.301995680 C4 C -0.156916410 -0.075701260 0.313501470 C5 C -0.069884060 0.016964890 0.349580400 C6 C 0.053445640 -0.030533520 0.374729380 C7 C 0.250433510 -0.052830640 0.421907550 C8 C 0.377733150 -0.027950560 0.462140860 C9 C 0.488799980 -0.104131520 0.439567280 C10 C 0.390331630 0.077499770 0.522755860 C11 C 0.913825380 0.168482910 0.637900610 C12 C 1.001789210 0.261899010 0.673011710 C13 C 1.122851660 0.211280720 0.698680810 C14 C 1.154656900 0.072339510 0.689782390 C15 C 1.066545360 -0.020256480 0.654784920 C16 C 0.944356700 0.028364160 0.628115950 C17 C 0.748659510 0.052296580 0.578933360 C18 C 0.621559740 0.028086080 0.538232010 C19 C 0.510475220 0.104178440 0.560886360 C20 C 0.608949900 -0.077418150 0.477670420 H1 H 0.263996410 -0.267378320 0.401638440 H2 H 0.025205370 -0.369255900 0.316894820 H3 H -0.193529740 -0.282773370 0.273486330 H4 H -0.253220560 -0.041580270 0.293579070 H5 H -0.095258120 0.123277470 0.358479420 H6 H 0.481810850 -0.183163920 0.390659330 H7 H 0.304291990 0.136206680 0.539541760 H8 H 0.738521410 0.267754540 0.595330110 H9 H 0.977632330 0.368924500 0.680165500 H10 H 1.194329290 0.280394670 0.726305000 H11 H 1.250136740 0.037365290 0.710814480 H12 H 1.090307010 -0.127316610 0.647750180 H13 H 0.517572530 0.183114410 0.609849780 H14 H 0.694912200 -0.136314980 0.460979750 #END data_NPL2016_Tm_LIYTIW01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.6911 _cell_length_b 10.4209 _cell_length_c 9.8898 _cell_angle_alpha 90.0 _cell_angle_beta 103.2854 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.710864600 0.213586250 0.214395120 N2 N 0.674784220 0.163587830 -0.010820240 N3 N 0.290920790 0.787408640 -0.214003170 N4 N 0.318259350 0.835259330 0.010894640 C1 C 0.653281590 0.252967240 0.077661570 C2 C 0.749549920 0.059976870 0.069460440 C3 C 0.800890730 -0.060250750 0.029440840 C4 C 0.871963580 -0.147956320 0.133008640 C5 C 0.892689340 -0.117659110 0.274473220 C6 C 0.843454190 0.001452780 0.316793600 C7 C 0.772252890 0.089047430 0.212373080 C8 C 0.573340740 0.379033610 0.040285090 C9 C 0.622283980 0.486349680 0.126112170 C10 C 0.449643360 0.394305680 -0.086822180 C11 C 0.343409450 0.746784520 -0.077364440 C12 C 0.245813470 0.939415750 -0.069524180 C13 C 0.192228810 1.059095530 -0.029790980 C14 C 0.124399030 1.147575910 -0.133363880 C15 C 0.109047480 1.118584180 -0.274581950 C16 C 0.160617790 1.000052300 -0.316652980 C17 C 0.228561280 0.911678000 -0.212227880 C18 C 0.423582560 0.620775890 -0.039872540 C19 C 0.374556240 0.513448650 -0.125671750 C20 C 0.547117240 0.605488490 0.087287150 H1 H 0.784494520 -0.082852550 -0.079628500 H2 H 0.912562690 -0.241927860 0.104848990 H3 H 0.948618030 -0.188784210 0.352252080 H4 H 0.860088340 0.024452330 0.425869570 H5 H 0.722256910 0.477098410 0.222704560 H6 H 0.413296050 0.311165180 -0.152798930 H7 H 0.689426280 0.260626130 0.297972680 H8 H 0.204456290 1.080689070 0.079086390 H9 H 0.082167740 1.241142890 -0.105399070 H10 H 0.055510530 1.190281310 -0.352368110 H11 H 0.148148560 0.978057370 -0.425547090 H12 H 0.274581680 0.522778020 -0.222256870 H13 H 0.583349070 0.688579350 0.153362820 H14 H 0.314896210 0.740530420 -0.296845680 #END data_NPL2016_Tm_LOLYUG # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.665 _cell_length_b 7.8866 _cell_length_c 12.5935 _cell_angle_alpha 76.5303 _cell_angle_beta 86.1882 _cell_angle_gamma 68.5398 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.254617390 0.800089630 0.886898850 C1 C 0.254260560 0.992646730 1.012631330 C2 C 0.209109400 1.126635570 0.821970450 C3 C 0.295591520 0.889535570 1.218531440 C4 C 0.199390120 1.269445120 0.872507640 C5 C 0.282858680 1.048985290 1.254567750 C6 C 0.225662380 1.198039360 0.994927040 C7 C 0.167552220 1.448776020 0.810047710 C8 C 0.321405090 0.720728610 1.295294080 C9 C 0.316901190 0.658605000 1.116747330 C10 C 0.145548380 1.481375390 0.697175570 C11 C 0.242651880 0.949480240 0.905001470 C12 C 0.186368500 1.158301370 0.709380510 C13 C 0.327753960 0.711924660 1.406511590 C14 C 0.338829080 0.565410400 1.240033230 C15 C 0.286887910 0.863044110 1.107906650 C16 C 0.154617840 1.337556230 0.646964960 C17 C 0.312630360 0.871602420 1.441641720 C18 C 0.291456570 1.038725800 1.365877210 H1 H 0.265536090 1.179684460 1.197381270 H2 H 0.102890880 1.273656800 1.037590440 H3 H 0.346396320 1.218573460 1.024144210 H4 H 0.159525070 1.561643320 0.847869090 H5 H 0.439594290 0.594609140 1.070695790 H6 H 0.199955770 0.646778570 1.078088990 H7 H 0.120635370 1.620475470 0.647366360 H8 H 0.193912950 1.044180020 0.672963620 H9 H 0.345742080 0.581859130 1.465344070 H10 H 0.231138400 0.505420200 1.267576690 H11 H 0.474309400 0.451296570 1.259922360 H12 H 0.136556480 1.366970820 0.559108620 H13 H 0.317981160 0.866192090 1.528206220 H14 H 0.281254630 1.161646100 1.394158540 #END data_NPL2016_Tm_LOLYUG01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.5351 _cell_length_b 18.1241 _cell_length_c 27.8128 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386373750 0.105520740 0.319566900 C2 C 0.569179040 0.055432260 0.298139310 C3 C 0.735395070 0.010534550 0.321745560 C4 C 0.892062200 -0.031783490 0.294099110 C5 C 0.881123990 -0.028733030 0.243826680 C6 C 0.714158660 0.016369650 0.220448430 C7 C 0.557351330 0.058706010 0.248094840 C8 C 0.360781590 0.111127910 0.231921460 C9 C 0.256626730 0.140443160 0.278612370 C10 C 0.076756660 0.190117470 0.284506710 C11 C -0.063717400 0.228210120 0.247382020 C12 C -0.053616290 0.222988900 0.197105240 C13 C -0.209022480 0.265627830 0.169389680 C14 C -0.374264990 0.313393700 0.191143370 C15 C -0.385577260 0.318944330 0.241050180 C16 C -0.230726320 0.276460230 0.268959080 C17 C -0.212271070 0.274146820 0.322953900 C18 C -0.014484950 0.216000540 0.333257240 O1 O 0.351566140 0.115082490 0.362482050 H1 H 0.739629800 0.009449540 0.360693840 H2 H 1.023609080 -0.067331680 0.311311510 H3 H 1.004664590 -0.062048490 0.222759940 H4 H 0.707636470 0.018130010 0.181487000 H5 H 0.224892900 0.082220830 0.210322280 H6 H 0.434673140 0.155251300 0.209352030 H7 H 0.072409510 0.186346350 0.179573300 H8 H -0.202032030 0.261738370 0.130532450 H9 H -0.494280420 0.346262690 0.169014490 H10 H -0.513907570 0.356033320 0.257906940 H11 H -0.385327820 0.259244700 0.339266010 H12 H -0.163620100 0.328367240 0.337291540 H13 H 0.134069850 0.237803500 0.354753680 H14 H -0.083014150 0.169140600 0.353808050 C19 C 0.946816480 0.947579370 0.071676100 C20 C 0.762595500 0.902031620 0.046711630 C21 C 0.592792420 0.854572160 0.066937640 C22 C 0.434509430 0.817900380 0.036384110 C23 C 0.447250800 0.829046410 -0.013384480 C24 C 0.617632480 0.876727930 -0.033366490 C25 C 0.776244110 0.913349710 -0.002815360 C26 C 0.976383090 0.966979940 -0.015084730 C27 C 1.080444580 0.988064330 0.033462780 C28 C 1.262729460 1.035612850 0.042808460 C29 C 1.405930880 1.078716180 0.008515230 C30 C 1.404850170 1.078907960 -0.041909740 C31 C 1.561569860 1.125463150 -0.066485840 C32 C 1.719028150 1.171857510 -0.041439110 C33 C 1.721089300 1.172119280 0.008651520 C34 C 1.564985850 1.125680150 0.033426250 C35 C 1.535322980 1.117886760 0.087007960 C36 C 1.351099900 1.054455700 0.093112260 O2 O 0.976299720 0.951396620 0.115123390 H15 H 0.587039910 0.847251500 0.105591800 H16 H 0.300237000 0.780540560 0.050926490 H17 H 0.322350760 0.800085320 -0.036742660 H18 H 0.625368850 0.884830390 -0.071976360 H19 H 1.111020650 0.940750830 -0.038379040 H20 H 0.906637740 1.014976750 -0.034613750 H21 H 1.285290220 1.043281010 -0.061952610 H22 H 1.561871900 1.125672790 -0.105450190 H23 H 1.840276850 1.207795050 -0.061142700 H24 H 1.843246000 1.208198890 0.028061190 H25 H 1.467507970 1.169354250 0.102567290 H26 H 1.707491840 1.106122930 0.104687270 H27 H 1.433103620 1.005699080 0.109500650 H28 H 1.200347910 1.068620820 0.116545840 #END data_NPL2016_Tm_MALEHY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0532 _cell_length_b 9.6527 _cell_length_c 7.1369 _cell_angle_alpha 90.0 _cell_angle_beta 102.9976 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.735618270 0.117364580 0.097258380 N2 N 0.921983290 0.158220270 0.110692490 C1 C 0.956745410 0.289190940 0.136479980 C2 C 0.809981650 0.389665350 0.147931140 C3 C 0.625490190 0.345762920 0.133194580 C4 C 0.575278480 0.198978830 0.106557490 O1 O 1.140059520 0.336340680 0.151140010 O2 O 0.413804390 0.148857810 0.091891400 H1 H 0.712180670 0.015157590 0.071551960 H2 H 1.219145580 0.258720360 0.129720860 H3 H 0.851556260 0.497620950 0.167302930 H4 H 0.507450880 0.415822980 0.139859660 #END data_NPL2016_Tm_MALEHY10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.8501 _cell_length_b 5.8443 _cell_length_c 7.3437 _cell_angle_alpha 82.3425 _cell_angle_beta 98.8324 _cell_angle_gamma 105.4561 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.969517360 0.262398020 0.359655420 O2 O 0.088385320 -0.282793580 0.181479820 N1 N 0.687339550 -0.092673220 0.368914970 N2 N 0.468191390 -0.239985540 0.328720630 C1 C 0.765625570 0.149570980 0.313521920 C2 C 0.577598770 0.244258390 0.199139140 C3 C 0.357448160 0.102051420 0.156503900 C4 C 0.311018640 -0.145213390 0.225544860 H1 H 0.624858650 0.432424850 0.152261030 H2 H 0.214380720 0.167059120 0.072670750 H3 H 0.805153520 -0.171313910 0.451564800 H4 H 0.077327060 -0.436882470 0.251264170 #END data_NPL2016_Tm_MALEHY12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.7147 _cell_length_b 7.0644 _cell_length_c 10.7931 _cell_angle_alpha 90.0 _cell_angle_beta 108.3044 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.014558530 0.608925720 0.349890950 N2 N 0.010098660 0.792066600 0.386156590 C1 C -0.002807570 0.953965980 0.310522520 C2 C -0.013180010 0.909360060 0.176324150 C3 C -0.009026060 0.728334460 0.137140630 C4 C 0.006115110 0.579584250 0.230084800 O1 O -0.005424550 1.112009490 0.355567360 O2 O 0.009172360 0.399724690 0.187826460 H1 H 0.015030210 0.810375360 0.479911540 H2 H -0.024763390 1.028459930 0.111410740 H3 H -0.016933460 0.690827860 0.038418850 H4 H 0.006927140 0.316071010 0.258236380 #END data_NPL2016_Tm_MALIAC12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5871 _cell_length_b 10.4826 _cell_length_c 10.7455 _cell_angle_alpha 90.0 _cell_angle_beta 142.929 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418125440 0.368845640 0.209834280 C2 C 0.298347580 0.446039770 0.245196350 C3 C 0.133716760 0.405834060 0.247927180 C4 C 0.000875390 0.278678140 0.206960540 O1 O 0.540070690 0.442819590 0.191092340 O2 O 0.419873800 0.252907130 0.202790680 O3 O 0.095502160 0.172281690 0.206396600 O4 O -0.189293020 0.278197960 0.177647680 H1 H 0.351642190 0.546576060 0.269373410 H2 H 0.063835740 0.477438210 0.275018270 H3 H 0.629296250 0.387669100 0.179733990 H4 H 0.239329880 0.190100510 0.221538280 #END data_NPL2016_Tm_MALIAC13 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 3.9686 _cell_length_b 7.6945 _cell_length_c 8.5283 _cell_angle_alpha 90.0 _cell_angle_beta 101.3588 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.925935840 0.444327460 0.734781010 C2 C 1.168986490 0.356462020 0.870066780 C3 C 1.233825840 0.190238900 0.912791790 C4 C 1.074186360 0.032907900 0.831371580 O1 O 0.737841260 0.350506710 0.618813210 O2 O 0.914095010 0.601042400 0.736066360 O3 O 1.212452070 -0.111391260 0.905264220 O4 O 0.849452180 0.026274540 0.711442810 H1 H 0.766552880 0.224898610 0.639419070 H2 H 1.314131720 0.454501970 0.946245510 H3 H 1.426072910 0.163564460 1.019127140 H4 H 1.100238540 -0.210755160 0.847477200 #END data_NPL2016_Tm_MAVGEW # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0964 _cell_length_b 12.4991 _cell_length_c 11.8965 _cell_angle_alpha 90.0 _cell_angle_beta 92.719 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.342447420 0.492658950 0.650145880 O2 O 0.300371130 0.719404520 0.299776800 N1 N 0.337158220 0.591723860 0.488022090 N2 N 0.440845880 0.659676350 0.527058670 N3 N 0.466409600 0.860538230 0.318433070 C1 C 0.182646050 0.433998190 0.497553480 C2 C 0.107118560 0.364053370 0.566178900 C3 C 0.002539240 0.294155070 0.519382640 C4 C -0.026887440 0.292790150 0.403294820 C5 C 0.049024900 0.361352060 0.334272700 C6 C 0.153477780 0.431765770 0.380943450 C7 C 0.294123520 0.506213610 0.554787270 C8 C 0.470608390 0.740399850 0.464293630 C9 C 0.398831310 0.768033150 0.351624690 C10 C 0.573267370 0.895736120 0.399575460 C11 C 0.663266090 0.984924860 0.398025500 C12 C 0.761639340 1.000936280 0.490488440 C13 C 0.769096520 0.929690260 0.580921200 C14 C 0.677737980 0.840009980 0.581520280 C15 C 0.579456130 0.823249900 0.490355190 H1 H 0.283374980 0.609622230 0.413206280 H2 H 0.434073020 0.901356040 0.248490130 H3 H 0.132764050 0.366023070 0.655935010 H4 H -0.055982220 0.240588190 0.573215360 H5 H -0.108339740 0.238137870 0.366687770 H6 H 0.027471410 0.359832330 0.243934530 H7 H 0.212885280 0.482985900 0.325318990 H8 H 0.658186360 1.040453840 0.328022560 H9 H 0.833389620 1.070155560 0.491523110 H10 H 0.846463290 0.944259070 0.651262380 H11 H 0.682027920 0.784087980 0.651121800 #END data_NPL2016_Tm_MAVGEW01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 8.3559 _cell_length_b 29.2408 _cell_length_c 5.3824 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.977358390 0.646194400 0.519461700 O2 O 0.654182680 0.711427390 1.227071400 N1 N 0.832406560 0.677029230 0.838338780 N2 N 0.866799460 0.720013890 0.773421010 N3 N 0.669900680 0.790788830 1.212430990 C1 C 0.837723590 0.594344190 0.784286730 C2 C 0.888825750 0.557011560 0.642374680 C3 C 0.845262120 0.512802890 0.707746700 C4 C 0.750124830 0.505318670 0.916556690 C5 C 0.699097980 0.542247840 1.059418250 C6 C 0.742442580 0.586595210 0.994251070 C7 C 0.891264570 0.640599540 0.697524370 C8 C 0.806464160 0.752364720 0.907382480 C9 C 0.701949200 0.747030850 1.132838000 C10 C 0.742735590 0.823724010 1.058798560 C11 C 0.738597530 0.870925960 1.075931100 C12 C 0.822981550 0.895863990 0.896906860 C13 C 0.908333830 0.874050460 0.708108780 C14 C 0.911630360 0.826414540 0.692801520 C15 C 0.828279200 0.801256900 0.869175780 H1 H 0.759160190 0.672429850 0.987523530 H2 H 0.598247580 0.797983100 1.357894680 H3 H 0.962756760 0.563737470 0.481389100 H4 H 0.885418620 0.484162230 0.596243570 H5 H 0.715986170 0.470836550 0.967987580 H6 H 0.625437410 0.536599090 1.222205920 H7 H 0.700854280 0.614393790 1.110610050 H8 H 0.672707640 0.888079050 1.222114820 H9 H 0.821780380 0.932879380 0.905798810 H10 H 0.972534360 0.894316580 0.572357760 H11 H 0.977212790 0.808971600 0.547445170 #END data_NPL2016_Tm_MBLARA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 8.5848 _cell_length_b 5.9974 _cell_length_c 7.9046 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 102.0156 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306887160 0.924657810 0.920655260 C2 C 0.449938940 0.828492030 0.978793600 C3 C 0.394805400 0.580775950 1.036733800 C4 C 0.261252910 0.561424750 1.168928210 C5 C 0.128757840 0.668112390 1.096293950 C6 C 0.141277930 0.915935840 0.679974230 O1 O 0.250837490 0.811756190 0.769917090 O2 O 0.565346790 0.851278950 0.847670280 O3 O 0.522378490 0.496672380 1.109304530 O4 O 0.315929790 0.666670450 1.324836480 O5 O 0.189051250 0.901040890 1.048723350 H1 H 0.342096180 1.108467690 0.898238040 H2 H 0.508263610 0.930176460 1.084230310 H3 H 0.344933220 0.478483550 0.926461540 H4 H 0.215969760 0.381624990 1.198051890 H5 H 0.038330820 0.671900430 1.192248950 H6 H 0.072989190 0.571141210 0.986828740 H7 H 0.116661080 0.824986630 0.560481610 H8 H 0.193525490 1.095661970 0.654294460 H9 H 0.030578600 0.905138830 0.750991980 H10 H 0.523914290 0.740605500 0.761904470 H11 H 0.588615290 0.466401470 1.017647410 H12 H 0.339228430 0.829346620 1.308423550 #END data_NPL2016_Tm_MBLARA10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.9108 _cell_length_b 16.9716 _cell_length_c 5.9841 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.028405620 0.846482140 0.480207300 C2 C -0.087032160 0.775244610 0.343707170 C3 C -0.146458590 0.801820170 0.111954180 C4 C -0.279502540 0.867493480 0.132329460 C5 C -0.207908620 0.933529030 0.278094610 C6 C 0.210809520 0.929692090 0.513793120 O1 O 0.120683340 0.874466080 0.380280990 O2 O 0.044304490 0.718302740 0.331660460 O3 O -0.218633500 0.738176080 -0.008625540 O4 O -0.434732660 0.839929910 0.221996820 O5 O -0.157339070 0.904270590 0.492949830 H1 H -0.003782760 0.829607460 0.653812960 H2 H -0.191538230 0.746458480 0.430186470 H3 H -0.037071160 0.826633000 0.022984030 H4 H -0.309283850 0.889656730 -0.034384960 H5 H -0.305320220 0.977384760 0.310664820 H6 H -0.100378130 0.962054230 0.195803240 H7 H 0.140818430 0.984983570 0.530479760 H8 H 0.235590730 0.905492860 0.680491960 H9 H 0.330430940 0.940849350 0.429350790 H10 H 0.130070750 0.739134230 0.233755400 H11 H -0.126690140 0.705998130 -0.060611330 H12 H -0.417714100 0.828092560 0.377755700 #END data_NPL2016_Tm_MBPHOL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.4028 _cell_length_b 8.4665 _cell_length_c 16.6427 _cell_angle_alpha 90.0 _cell_angle_beta 129.9959 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.440169490 1.332233590 0.470592350 C1 C 0.392909670 1.230882410 0.392471070 C2 C 0.376689610 1.089052860 0.415552240 C3 C 0.329510220 0.991699120 0.331021930 C4 C 0.298952070 1.030620490 0.227825040 C5 C 0.315937110 1.173257380 0.208749030 C6 C 0.362494250 1.276388080 0.288701800 C7 C 0.408755080 1.041138480 0.528811840 C8 C 0.394244590 1.166531250 0.579377950 C9 C 0.380912720 0.883953060 0.532433520 C10 C 0.484091660 1.014872600 0.595487100 C11 C 0.379013400 1.433911740 0.263755490 C12 C 0.369865270 1.574998080 0.312269900 C13 C 0.334220360 1.463808870 0.144904860 C14 C 0.451266930 1.428965400 0.307222060 C15 C 0.248383450 0.922874230 0.138310140 H1 H 0.462211360 1.283840400 0.537711730 H2 H 0.315882830 0.881691370 0.345586810 H3 H 0.291696430 1.203990950 0.128277710 H4 H 0.412214590 1.284526380 0.582968670 H5 H 0.416821940 1.131406540 0.659374750 H6 H 0.340931740 1.176520060 0.534134640 H7 H 0.404787360 0.855793850 0.613905400 H8 H 0.327723190 0.890878160 0.488886320 H9 H 0.390475300 0.786304790 0.500915570 H10 H 0.493030290 0.920655760 0.561108760 H11 H 0.506006710 0.979882100 0.675200720 H12 H 0.511618090 1.117823230 0.602284200 H13 H 0.318710580 1.580752350 0.281265020 H14 H 0.402222910 1.566964700 0.397164060 H15 H 0.380637150 1.685120230 0.291426210 H16 H 0.345208970 1.580622910 0.131634640 H17 H 0.281897980 1.462759610 0.107992430 H18 H 0.342106980 1.377133270 0.105245910 H19 H 0.458952250 1.326675340 0.276055660 H20 H 0.462655010 1.535863570 0.284573750 H21 H 0.485792620 1.420570930 0.392473130 H22 H 0.263620180 0.886251330 0.093558030 H23 H 0.241124830 0.816248530 0.166749290 H24 H 0.200389950 0.981449620 0.083464810 #END data_NPL2016_Tm_MBPHOL12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,1/2-y,1/2+z 3 1/2+x,1/2+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 9.5214 _cell_length_b 12.3596 _cell_length_c 12.5453 _cell_angle_alpha 90.0 _cell_angle_beta 91.9234 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.281306240 0.319374910 0.846722170 C1 C 0.284744420 0.237575400 0.772136560 C2 C 0.177508690 0.238719810 0.691976760 C3 C 0.179958310 0.157007240 0.615259270 C4 C 0.282108860 0.076460350 0.616079140 C5 C 0.386108770 0.078669020 0.696628090 C6 C 0.391169920 0.158073890 0.775862500 C7 C 0.062784630 0.326651050 0.688143210 C8 C -0.025400390 0.319694570 0.789090700 C9 C -0.039492850 0.311747610 0.591552280 C10 C 0.129037310 0.440093980 0.678084150 C11 C 0.279147220 -0.012106580 0.533215490 C12 C 0.509220350 0.157610680 0.863225100 C13 C 0.596431780 0.263130320 0.858256360 C14 C 0.448449890 0.141216910 0.975086200 C15 C 0.613556000 0.064032090 0.848377010 H1 H 0.343725870 0.302366080 0.905906490 H2 H 0.099595530 0.155351680 0.552351410 H3 H 0.465745900 0.016319330 0.696793240 H4 H 0.039498480 0.330268690 0.861391620 H5 H -0.077359650 0.240954620 0.792934140 H6 H -0.106672910 0.382321680 0.786747810 H7 H 0.014251390 0.315863920 0.516036910 H8 H -0.117620790 0.376514330 0.591506380 H9 H -0.095869040 0.234841190 0.594654460 H10 H 0.203257130 0.457312380 0.743642440 H11 H 0.046613270 0.501803070 0.677034750 H12 H 0.184627920 0.446253630 0.603429090 H13 H 0.384330180 -0.029050860 0.505051940 H14 H 0.212387020 0.009992240 0.464146020 H15 H 0.238112370 -0.087739090 0.565386440 H16 H 0.641956060 0.270644240 0.779836500 H17 H 0.682168660 0.261367110 0.918461360 H18 H 0.535288560 0.336380810 0.870822380 H19 H 0.400502500 0.061169120 0.980037950 H20 H 0.367656740 0.199326570 0.996705610 H21 H 0.532663990 0.146247080 1.036343150 H22 H 0.562191640 -0.014814450 0.852117160 H23 H 0.694489440 0.067031160 0.912161630 H24 H 0.665954720 0.070112370 0.772498440 #END data_NPL2016_Tm_MEBQEQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 4.2504 _cell_length_b 9.6258 _cell_length_c 13.9431 _cell_angle_alpha 90.0 _cell_angle_beta 90.3866 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.144578660 0.361896520 0.479300390 O1 O 0.892933310 0.359093410 0.171865740 N1 N 0.605523980 0.480000660 0.280414670 N2 N 0.646003590 0.234123750 0.290048090 N3 N 0.389704210 0.118486930 0.411142890 C1 C 0.727097880 0.353571500 0.242145870 C2 C 0.461253330 0.237704670 0.364941340 C3 C 0.335979650 0.365432620 0.401765190 C4 C 0.415553260 0.485339940 0.358513500 H1 H 0.681277090 0.569059580 0.250213690 H2 H 0.454152420 0.026934050 0.382501000 H3 H 0.231736030 0.119374870 0.464487320 H4 H 0.333504760 0.585479320 0.383125110 #END data_NPL2016_Tm_MEBQEQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-y,1/2+x,1/4+z 4 1/2+y,1/2-x,3/4+z 5 1/2-x,1/2+y,1/4-z 6 1/2+x,1/2-y,3/4-z 7 +y,+x,-z 8 -y,-x,1/2-z _cell_length_a 6.7914 _cell_length_b 6.7914 _cell_length_c 25.1431 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.101972390 0.044088940 0.877481500 O1 O -0.277306350 0.381880630 1.040588930 N1 N -0.237057560 -0.116666170 0.917195510 N2 N -0.264144630 0.129498480 0.979603820 N3 N -0.023681870 0.382486930 0.981660800 C1 C 0.078608700 0.301855470 0.940547450 C2 C 0.009618510 0.134528120 0.918665400 C3 C -0.168096910 0.050118980 0.939724540 C4 C -0.198785680 0.299664700 1.003434450 H1 H -0.357522870 -0.181760850 0.932470250 H2 H -0.163375390 -0.183591650 0.887632010 H3 H 0.028609150 0.505541680 0.999153770 H4 H 0.211196480 0.374161440 0.926902990 #END data_NPL2016_Tm_MEHROH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6507 _cell_length_b 11.7549 _cell_length_c 13.8567 _cell_angle_alpha 90.0 _cell_angle_beta 92.4244 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.976003610 0.810418570 0.502625270 O2 O 0.995657770 0.788463840 0.288322030 N1 N 0.866817890 0.614484910 0.318961780 C1 C 0.809155910 0.557717530 0.400994970 C2 C 0.729483690 0.452101410 0.406244730 C3 C 0.684812650 0.413663140 0.497550840 C4 C 0.717845000 0.478058750 0.581027240 C5 C 0.797556600 0.584315980 0.574739100 C6 C 0.842582820 0.623377170 0.484635300 C7 C 0.925689660 0.729900270 0.455491370 C8 C 0.937870700 0.719745610 0.343066190 C9 C 0.851582350 0.571591020 0.220582840 C10 C 0.663804830 0.555367630 0.184313610 C11 C 0.612077320 0.455012720 0.137678000 C12 C 0.439744920 0.440392800 0.103303560 C13 C 0.317415590 0.526177150 0.115806960 C14 C 0.368241750 0.626625870 0.162565910 C15 C 0.540396750 0.641134400 0.196543580 H1 H 0.700489920 0.401576950 0.342373640 H2 H 0.622099560 0.331390730 0.503220590 H3 H 0.681110890 0.445361010 0.650343000 H4 H 0.824706580 0.636455340 0.638095430 H5 H 0.923273850 0.491334130 0.216062170 H6 H 0.917750300 0.634358500 0.176860290 H7 H 0.707123460 0.387820500 0.128195240 H8 H 0.401179410 0.361989320 0.067170380 H9 H 0.183163970 0.514911680 0.089448460 H10 H 0.273549080 0.693737480 0.172475430 H11 H 0.579506240 0.719344460 0.232869450 #END data_NPL2016_Tm_MEHROH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.8514 _cell_length_b 5.051 _cell_length_c 18.4691 _cell_angle_alpha 90.0 _cell_angle_beta 100.2546 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772018440 0.894465670 0.717421160 C2 C 0.629673750 1.026692240 0.651356690 C3 C 0.752895260 1.225721760 0.622880110 C4 C 0.708301770 1.404160330 0.565217320 C5 C 0.857139250 1.573978160 0.550694880 C6 C 1.045979870 1.562371680 0.594047000 C7 C 1.092787040 1.383547640 0.652445980 C8 C 0.943915410 1.214763960 0.666033800 C9 C 1.129173290 0.952519850 0.774131230 C10 C 1.180835090 1.161494250 0.833165880 C11 C 1.367863360 1.279061270 0.846356000 C12 C 1.414588490 1.471229800 0.900846910 C13 C 1.273625630 1.547724000 0.942416510 C14 C 1.086228470 1.430781880 0.929505620 C15 C 1.040120150 1.238707920 0.875251250 N1 N 0.953600210 1.018533950 0.720434460 O1 O 0.733322130 0.722130130 0.757754450 O2 O 0.458248940 0.967540610 0.631631250 H1 H 0.560113300 1.408915600 0.532758000 H2 H 0.826681730 1.715478490 0.506080890 H3 H 1.160167470 1.696379770 0.582519570 H4 H 1.239076060 1.380784350 0.686072880 H5 H 1.253755040 0.920260660 0.745501510 H6 H 1.095299260 0.764439000 0.798308020 H7 H 1.478008580 1.219740230 0.813951830 H8 H 1.560507420 1.561262250 0.910573410 H9 H 1.309283770 1.697519740 0.984705990 H10 H 0.976186150 1.489016330 0.961936600 H11 H 0.894859160 1.146581100 0.865567380 #END data_NPL2016_Tm_MNPHOL02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.6113 _cell_length_b 6.8504 _cell_length_c 8.273 _cell_angle_alpha 90.0 _cell_angle_beta 97.6867 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141245480 0.872425950 0.871874310 C2 C 0.184076070 0.907081580 0.724913440 C3 C 0.120543030 0.839194590 0.582283660 C4 C 0.016630920 0.737588840 0.579142690 C5 C -0.024341680 0.703889290 0.726960260 C6 C 0.037027880 0.770567850 0.872638730 N1 N 0.166172040 0.876525330 0.426213190 O1 O 0.204964780 0.941456910 1.010158400 O2 O 0.108818090 0.816781300 0.301240030 O3 O 0.258167790 0.964683100 0.431908930 H1 H 0.171475270 0.894318940 1.103145010 H2 H 0.264651860 0.984925780 0.722167730 H3 H -0.029087500 0.687998300 0.464294950 H4 H -0.104975690 0.625118440 0.729162790 H5 H 0.003846020 0.743876410 0.987217810 #END data_NPL2016_Tm_MNPHOL03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 11.6445 _cell_length_b 6.7494 _cell_length_c 8.238 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.631947350 0.162146870 0.890561590 C2 C 0.568151280 0.092492020 0.760556130 C3 C 0.608481040 0.129107080 0.604058090 C4 C 0.710650880 0.234269980 0.581637840 C5 C 0.772400820 0.302518950 0.715155860 C6 C 0.733773610 0.267289720 0.872123090 N1 N 0.588782770 0.123186280 1.056764830 O1 O 0.644253590 0.190305970 1.170203350 O2 O 0.500578840 0.026339580 1.070283090 O3 O 0.544459390 0.058643120 0.478431520 H1 H 0.489312690 0.011713210 0.780082800 H2 H 0.741903520 0.262405810 0.459662720 H3 H 0.851437660 0.383827300 0.696170170 H4 H 0.779727200 0.318395670 0.977928410 H5 H 0.577367900 0.104440400 0.377972390 #END data_NPL2016_Tm_MORVAR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.6999 _cell_length_b 12.8347 _cell_length_c 11.2535 _cell_angle_alpha 90.0 _cell_angle_beta 92.9809 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.016291420 0.446409610 0.125046310 O2 O -0.544407280 0.513690030 0.237236600 N1 N -0.317792460 0.590062320 0.097268190 C1 C -0.186712870 0.429402220 0.191604690 C2 C -0.371348650 0.516054440 0.178274780 C3 C -0.438688430 0.682805170 0.067260910 C4 C -0.644434830 0.713333100 0.120418470 C5 C -0.751931060 0.806745760 0.086125950 C6 C -0.658861940 0.870200020 -0.000027520 C7 C -0.454248950 0.839371560 -0.052774390 C8 C -0.344770350 0.746423830 -0.019538050 H1 H 0.141113720 0.470858960 0.178586810 H2 H -0.270476580 0.357317480 0.159772820 H3 H -0.143545970 0.420163750 0.286791580 H4 H -0.167122250 0.577025500 0.055886980 H5 H -0.716802550 0.663830230 0.186762740 H6 H -0.911250440 0.829833080 0.127658450 H7 H -0.744540110 0.942663110 -0.025903640 H8 H -0.379383440 0.887690070 -0.120116880 H9 H -0.185581230 0.722526090 -0.060912020 #END data_NPL2016_Tm_MORVAR01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 14.774 _cell_length_b 5.7179 _cell_length_c 19.6797 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.571818820 0.484892500 0.562987390 O2 O 0.670582680 -0.086756250 0.540266760 N1 N 0.601194460 0.168119040 0.465798190 C1 C 0.613167870 0.272231330 0.584729780 C2 C 0.631454050 0.095567290 0.527738590 C3 C 0.610779570 0.058828270 0.402106110 C4 C 0.572278550 0.170903340 0.345811250 C5 C 0.579630130 0.073252240 0.281444480 C6 C 0.625407010 -0.137429570 0.272293040 C7 C 0.663471060 -0.248592180 0.328370610 C8 C 0.656633900 -0.153211140 0.393235020 H1 H 0.619111110 0.595273710 0.553017600 H2 H 0.567046430 0.188889860 0.620707850 H3 H 0.677384850 0.301375960 0.611041600 H4 H 0.566892700 0.321258440 0.466534920 H5 H 0.536436110 0.334848570 0.352811310 H6 H 0.549415240 0.162091280 0.238408540 H7 H 0.631162050 -0.213886640 0.222116260 H8 H 0.699077660 -0.412842150 0.321899010 H9 H 0.685628700 -0.239679990 0.436807390 #END data_NPL2016_Tm_MPTRZS # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.6653 _cell_length_b 11.4934 _cell_length_c 9.2988 _cell_angle_alpha 90.0 _cell_angle_beta 108.1019 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.250607680 1.238927380 0.989303740 N1 N -0.121794810 1.087406580 0.926353230 N2 N -0.070343890 1.070419280 1.072834680 N3 N 0.063447770 1.117937610 1.111138570 C1 C 0.097924660 1.167943700 0.988074390 C2 C -0.028784430 1.143510180 0.868169450 C3 C -0.268669510 1.047172240 0.846050440 C4 C 0.142836270 1.126214610 1.268013630 C5 C 0.291580140 1.102898360 1.317184930 C6 C 0.367047140 1.110126920 1.470917220 C7 C 0.294759010 1.139608440 1.574089890 C8 C 0.145754080 1.162066190 1.523419650 C9 C 0.069130770 1.155878020 1.369978420 H1 H -0.054661740 1.165000730 0.750312610 H2 H -0.273428740 0.952876590 0.855337550 H3 H -0.344997240 1.087496000 0.895850210 H4 H -0.294486380 1.072318710 0.727914680 H5 H 0.346421090 1.080901600 1.235877680 H6 H 0.482875000 1.092548590 1.509900740 H7 H 0.354351150 1.145231380 1.693650870 H8 H 0.089037780 1.185171460 1.603173500 H9 H -0.046464760 1.173360390 1.328523450 #END data_NPL2016_Tm_MPTRZS01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 19.4814 _cell_length_b 6.7191 _cell_length_c 7.765 _cell_angle_alpha 90.0 _cell_angle_beta 102.5931 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.442745970 0.887744170 0.748421180 N1 N 0.424347980 0.601118310 0.306694790 N2 N 0.375941150 0.504584950 0.367019660 N3 N 0.377018770 0.592733370 0.522922040 C1 C 0.426579510 0.746837270 0.564932780 C2 C 0.456357590 0.746266420 0.415534090 C3 C 0.434675620 0.552306480 0.130983760 C4 C 0.331065930 0.520294760 0.628979680 C5 C 0.280262820 0.646669760 0.669304970 C6 C 0.234776050 0.574158720 0.769772740 C7 C 0.239978350 0.377301790 0.827788660 C8 C 0.290877430 0.252149040 0.785587310 C9 C 0.336908240 0.323645240 0.685913910 H1 H 0.497048920 0.839148950 0.385267760 H2 H 0.470981500 0.660022650 0.095910450 H3 H 0.384228260 0.560085340 0.037438970 H4 H 0.456299590 0.402700590 0.131471120 H5 H 0.277555980 0.799405670 0.624534200 H6 H 0.195267570 0.671607750 0.802843180 H7 H 0.204416840 0.321600950 0.906149230 H8 H 0.295039610 0.099182860 0.830740440 H9 H 0.377009050 0.229260760 0.652045820 #END data_NPL2016_Tm_MTPETA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.1294 _cell_length_b 8.0552 _cell_length_c 13.6692 _cell_angle_alpha 104.6412 _cell_angle_beta 91.6492 _cell_angle_gamma 97.4319 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.249230310 0.125703120 0.479010230 S2 S 0.751359560 -0.125455670 0.519688770 C1 C 0.472241450 0.077796610 0.520477840 C2 C 0.172543630 0.258034430 0.596349020 C3 C 0.587530150 0.216049710 0.599979980 C4 C 0.648192040 0.377968300 0.582714340 C5 C 0.754818380 0.508234840 0.657577180 C6 C 0.800133390 0.479420010 0.751285670 C7 C 0.738282050 0.319553230 0.769541280 C8 C 0.632201530 0.188771240 0.694407600 C9 C 0.528509370 -0.076994190 0.478458130 C10 C 0.828739760 -0.253365170 0.401176060 C11 C 0.412366710 -0.216083870 0.399789800 C12 C 0.352872200 -0.377548070 0.417935200 C13 C 0.245300970 -0.508553830 0.343901130 C14 C 0.197812670 -0.480988820 0.250136060 C15 C 0.258429070 -0.321580390 0.230999220 C16 C 0.365465160 -0.190042380 0.305308020 H1 H 0.042565810 0.301273940 0.574516540 H2 H 0.277468830 0.370667170 0.629327430 H3 H 0.142886000 0.181691720 0.650924160 H4 H 0.611697970 0.399991980 0.509973610 H5 H 0.802698390 0.632459420 0.642911640 H6 H 0.882789620 0.581257020 0.809702710 H7 H 0.772229710 0.296465150 0.842337260 H8 H 0.582645900 0.064756460 0.708814720 H9 H 0.962949250 -0.291337860 0.421451550 H10 H 0.727468160 -0.369009840 0.368694450 H11 H 0.851407220 -0.175664780 0.346779990 H12 H 0.391097480 -0.398648530 0.490688700 H13 H 0.198389480 -0.632420330 0.359254210 H14 H 0.114454750 -0.583437910 0.192360660 H15 H 0.222822490 -0.299447800 0.158152350 H16 H 0.414043370 -0.066390120 0.290187750 S3 S 0.039501960 0.265094650 0.978779600 S4 S -0.041283170 -0.264659980 1.021266600 C17 C 0.043474490 0.038216620 0.966388620 C18 C 0.257873830 0.328743080 0.922512220 C19 C 0.150795470 -0.055121610 0.883773670 C20 C 0.097731480 -0.068235410 0.782398870 C21 C 0.200032610 -0.153717710 0.704977240 C22 C 0.358417180 -0.225355270 0.727802060 C23 C 0.413567120 -0.211028050 0.828434580 C24 C 0.310745510 -0.125902030 0.906004960 C25 C -0.049093160 -0.039141890 1.031485520 C26 C -0.264269630 -0.330383960 1.072876240 C27 C -0.155000780 0.054841330 1.114573140 C28 C -0.100869250 0.067783220 1.215797720 C29 C -0.201603330 0.154304550 1.293622680 C30 C -0.359427740 0.227225530 1.271395380 C31 C -0.415602210 0.213128780 1.170931330 C32 C -0.314359350 0.126952790 1.092943750 H17 H 0.257234910 0.465203980 0.925357510 H18 H 0.260011740 0.255552540 0.843993910 H19 H 0.382311790 0.314560030 0.966185260 H20 H -0.025259410 -0.012020660 0.765103340 H21 H 0.156344810 -0.164563880 0.626736990 H22 H 0.438393380 -0.291619710 0.667412710 H23 H 0.536953000 -0.265799890 0.846747680 H24 H 0.354340070 -0.113466460 0.984403550 H25 H -0.262320400 -0.465832700 1.072177570 H26 H -0.273365590 -0.255132990 1.150386380 H27 H -0.385547390 -0.319927760 1.025581840 H28 H 0.021573560 0.010466400 1.232624090 H29 H -0.157122330 0.164974180 1.371731910 H30 H -0.438182040 0.294274320 1.332117600 H31 H -0.538584730 0.268849460 1.153073130 H32 H -0.358693620 0.114754440 1.014673790 #END data_NPL2016_Tm_MTPETA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.1334 _cell_length_b 8.7225 _cell_length_c 16.1425 _cell_angle_alpha 90.0 _cell_angle_beta 90.7943 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.034481860 0.248915760 0.482393480 S2 S -0.011359220 0.751257570 0.516401320 C1 C 0.049553220 0.440245130 0.523185640 C2 C 0.126382820 0.456442980 0.611582110 C3 C 0.342856390 0.544431750 0.634892380 C4 C 0.411218980 0.561847130 0.718145460 C5 C 0.263796800 0.491655330 0.779097840 C6 C 0.047490070 0.403647460 0.756414980 C7 C -0.020230690 0.385736480 0.673324030 C8 C 0.282857770 0.150260430 0.544682380 C9 C -0.023718340 0.560135530 0.475194680 C10 C -0.112790830 0.543536050 0.387963860 C11 C -0.330628300 0.454049680 0.367942370 C12 C -0.411444210 0.436569970 0.285785850 C13 C -0.275052710 0.507930980 0.222634790 C14 C -0.057250400 0.597235260 0.242004150 C15 C 0.022826630 0.615248950 0.324019350 C16 C -0.265129710 0.848871240 0.455869300 H1 H 0.458552190 0.598299110 0.587416880 H2 H 0.579655690 0.630374090 0.735269440 H3 H 0.316710450 0.505301480 0.843906060 H4 H -0.068871520 0.349272950 0.803620800 H5 H -0.188477440 0.317726110 0.655413530 H6 H 0.473129160 0.203355990 0.537094680 H7 H 0.288081840 0.033804200 0.520149680 H8 H 0.232805850 0.146902380 0.609923480 H9 H -0.437806980 0.399283170 0.417121160 H10 H -0.580950760 0.367030870 0.271222140 H11 H -0.337686870 0.494146270 0.158678330 H12 H 0.050608260 0.652468890 0.193060330 H13 H 0.192357130 0.684203460 0.339382190 H14 H -0.454109350 0.794918030 0.464718690 H15 H -0.270137730 0.965154280 0.480650340 H16 H -0.219677950 0.852900490 0.390289660 #END data_NPL2016_Tm_MUYROO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.8724 _cell_length_b 21.6905 _cell_length_c 14.268 _cell_angle_alpha 90.0 _cell_angle_beta 97.0924 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.274779230 0.166370420 0.631241400 F2 F 0.568325380 0.273930370 0.692354230 O1 O -0.435623790 -0.065342550 0.590756310 O2 O -0.248980580 0.032099540 0.586622980 N1 N 0.194663520 0.012468770 0.874811310 N2 N 0.083389830 0.079734800 0.747436620 C1 C 0.247255760 0.132401370 0.788173960 C2 C -0.265534480 -0.015699060 0.630664580 C3 C -0.114716550 -0.026022370 0.729066010 C4 C 0.170152320 -0.043333800 0.911869890 C5 C -0.136257740 -0.083800360 0.770974180 C6 C 0.309596630 0.145523490 0.885003260 C7 C 0.337597960 0.177302800 0.724958320 C8 C 0.007692420 -0.093355730 0.863671570 C9 C 0.461906680 0.201185150 0.915675330 C10 C 0.058407990 0.022238550 0.784983130 C11 C 0.552216200 0.245387100 0.852251470 C12 C 0.486875050 0.232701700 0.756592280 H1 H -0.532011440 -0.053884090 0.527364980 H2 H -0.003540750 0.082416480 0.677257820 H3 H 0.287426260 -0.048320800 0.984693030 H4 H -0.266630630 -0.120682280 0.729620370 H5 H 0.243855120 0.111328870 0.934533480 H6 H -0.005159780 -0.137714490 0.897681270 H7 H 0.509854860 0.210387060 0.990752310 H8 H 0.670090640 0.288957000 0.875016840 #END data_NPL2016_Tm_MUYROO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.4584 _cell_length_b 10.0659 _cell_length_c 13.8537 _cell_angle_alpha 106.4282 _cell_angle_beta 92.4166 _cell_angle_gamma 97.701 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.288912930 0.977242150 0.235294210 F2 F 0.671095620 0.929162700 0.372926400 O1 O -0.219877260 1.078018880 0.083835710 O2 O -0.480747470 1.192909430 0.001097860 N1 N 0.185070640 1.232177340 0.237446820 N2 N 0.254556380 1.474304870 0.265189930 C1 C 0.391559010 1.222879860 0.313024050 C2 C 0.748083870 1.307933890 0.461540100 C3 C 0.439509990 1.086737630 0.309490160 C4 C -0.108247760 1.328307520 0.129824960 C5 C 0.793236350 1.172382440 0.457470240 C6 C -0.266404500 1.188979840 0.071729040 C7 C 0.551015580 1.334374840 0.390992250 C8 C 0.186254630 1.585575200 0.240305210 C9 C -0.173765740 1.447996770 0.106594280 C10 C -0.025525810 1.579371440 0.161813510 C11 C 0.114291350 1.346423730 0.212024960 C12 C 0.635717310 1.062307040 0.380461290 H1 H -0.576333940 1.097374990 -0.030927230 H2 H 0.074934480 1.139152350 0.191398120 H3 H 0.869225920 1.395439420 0.521141340 H4 H 0.945585420 1.150327340 0.511860170 H5 H 0.519031020 1.439548270 0.394139540 H6 H 0.308492300 1.685935370 0.286113850 H7 H -0.341769130 1.435893490 0.044883530 H8 H -0.071989910 1.673659860 0.145145100 #END data_NPL2016_Tm_MUYROO02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.1296 _cell_length_b 8.1358 _cell_length_c 11.0178 _cell_angle_alpha 103.5691 _cell_angle_beta 106.4267 _cell_angle_gamma 97.463 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.884881350 0.535689810 0.837540530 F2 F 1.089001110 0.793669610 1.058341280 N1 N 1.256839600 0.368501960 0.534528130 N2 N 1.054830960 0.380830840 0.668443370 C1 C 1.084391590 0.309902980 0.551895800 C2 C 0.933403230 0.173778010 0.451427520 C3 C 0.971184420 0.104317870 0.334458820 C4 C 1.149920380 0.166395680 0.317797950 C5 C 1.286634280 0.299048380 0.421475170 C6 C 1.177553770 0.515368820 0.777880830 C7 C 1.082915030 0.592912870 0.864891090 C8 C 1.188387070 0.725094100 0.978563660 C9 C 1.391599150 0.786371280 1.009232510 C10 C 1.486852560 0.710899090 0.923136250 C11 C 1.383304910 0.577232000 0.808941270 C12 C 0.743023770 0.109849060 0.468844360 O1 O 0.696574940 0.160264060 0.567267200 O2 O 0.617999020 -0.017052510 0.363216270 H1 H 0.858379630 0.001675170 0.257649660 H2 H 1.182781590 0.114528320 0.228144170 H3 H 1.428858420 0.352762740 0.413422900 H4 H 0.917124180 0.334809900 0.671730260 H5 H 1.470281350 0.890175690 1.098497870 H6 H 1.645694900 0.757054850 0.945440230 H7 H 1.457616300 0.521058810 0.742058920 H8 H 0.505898620 -0.062556850 0.387285980 #END data_NPL2016_Tm_NAVGAT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.4332 _cell_length_b 34.4056 _cell_length_c 6.4257 _cell_angle_alpha 90.0 _cell_angle_beta 116.8919 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.298348370 0.110688940 0.464553430 O2 O 0.151047710 0.031877320 0.342699490 O3 O -0.013079700 0.092782460 0.533022350 O4 O 0.366823530 0.040154360 1.068757610 O5 O 0.267458940 0.135576860 0.784292310 O6 O 0.732886440 0.061647000 0.993336670 C1 C 0.438544680 0.078309170 0.596668030 C2 C 0.275716760 0.044467370 0.576401290 C3 C 0.108847040 0.059466990 0.669630320 C4 C 0.239695800 0.072288500 0.924910880 C5 C 0.407363520 0.105096110 0.937069700 C6 C 0.583546990 0.091355630 0.851567830 C7 C 0.143995480 0.123297900 0.549341560 C8 C 0.001461810 0.156941200 0.405302240 C9 C 0.040607950 0.172694320 0.226673690 C10 C -0.093767460 0.203927080 0.097576340 C11 C -0.266331470 0.219414010 0.147051350 C12 C -0.304871120 0.203605430 0.326421270 C13 C -0.171219870 0.172439290 0.455424220 H1 H 0.549497820 0.070664930 0.515741070 H2 H 0.376003830 0.019792730 0.678833610 H3 H -0.024237860 0.037805490 0.644371180 H4 H 0.115088410 0.083906340 0.981000440 H5 H 0.495278090 0.117436210 1.111886550 H6 H 0.691072790 0.116074230 0.854291920 H7 H 0.175269940 0.160441900 0.190019470 H8 H -0.063197380 0.216134720 -0.041645170 H9 H -0.370586860 0.243719980 0.046422260 H10 H -0.439025220 0.215591500 0.365571880 H11 H -0.199778730 0.159905080 0.594828170 H12 H 0.031356380 0.050920980 0.261612910 H13 H 0.296058990 0.032610410 1.165839150 H14 H 0.645708050 0.046141590 1.052210610 #END data_NPL2016_Tm_NAVGAT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.7628 _cell_length_b 6.3745 _cell_length_c 11.6189 _cell_angle_alpha 90.0 _cell_angle_beta 107.1035 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156547780 0.725844960 0.363217560 C2 C 0.087565110 0.663312440 0.410022300 C3 C 0.118747780 0.492828640 0.505371200 C4 C 0.144441860 0.298013840 0.448995720 C5 C 0.210294350 0.367721320 0.396432530 C6 C 0.183222960 0.539985300 0.300313660 C7 C 0.247797980 0.631257800 0.547645130 C8 C 0.316364600 0.705194350 0.650018190 C9 C 0.349877160 0.901850360 0.647678370 C10 C 0.413618870 0.964985590 0.743459210 C11 C 0.443842960 0.831952320 0.841124560 C12 C 0.410204890 0.634846630 0.843096500 C13 C 0.346604580 0.571436590 0.747716850 O1 O 0.221757710 0.792001990 0.463336110 O2 O 0.059406930 0.837963470 0.460148840 O3 O 0.185942920 0.572728550 0.596716010 O4 O 0.080041570 0.215379390 0.354029900 O5 O 0.272356660 0.453812250 0.494504230 O6 O 0.124343440 0.475741480 0.195115370 H1 H 0.140728750 0.860960310 0.303726990 H2 H 0.038828600 0.604191120 0.336618040 H3 H 0.074820450 0.454721150 0.550895710 H4 H 0.168105880 0.180142320 0.518504630 H5 H 0.235202940 0.234082240 0.361838560 H6 H 0.234552680 0.589327590 0.273621740 H7 H 0.325880640 1.003707650 0.571290710 H8 H 0.439609270 1.118285560 0.741566930 H9 H 0.493443800 0.881387260 0.915529630 H10 H 0.433592750 0.530772940 0.918976930 H11 H 0.319931120 0.418997990 0.748369330 H12 H 0.095391810 0.864519790 0.538852950 H13 H 0.059301320 0.095306870 0.384305560 H14 H 0.092788820 0.369811630 0.218528340 #END data_NPL2016_Tm_NAXDIZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.2841 _cell_length_b 18.836 _cell_length_c 12.2822 _cell_angle_alpha 90.0 _cell_angle_beta 91.1199 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.259108520 0.321073710 0.805429040 N1 N 0.194546600 0.369225230 0.966212110 N2 N 0.393465720 0.321442210 0.976586880 C1 C 0.119696930 0.367717370 0.864949700 C2 C 0.426997090 0.294203040 0.880863230 C3 C -0.082785980 0.407828990 0.811862150 C4 C -0.219858040 0.456902150 0.873036340 C5 C -0.413671910 0.495706370 0.823719390 C6 C -0.472584280 0.486106790 0.713482750 C7 C -0.336453560 0.437396920 0.652555920 C8 C -0.141968600 0.398276830 0.701250450 C9 C 0.612492270 0.241847300 0.847814090 C10 C 0.792179070 0.217459200 0.924495290 C11 C 0.970987180 0.167602220 0.894292780 C12 C 0.972935530 0.141750240 0.787868270 C13 C 0.794808510 0.166032160 0.711510600 C14 C 0.614854680 0.215939590 0.741021090 H1 H -0.519246760 0.533596490 0.871238810 H2 H -0.171711150 0.463707460 0.958454050 H3 H -0.624054600 0.516522850 0.675287700 H4 H -0.381768100 0.429835600 0.566922370 H5 H -0.035755830 0.360393840 0.654169230 H6 H 0.788158750 0.238106730 1.006675210 H7 H 1.109563580 0.148844670 0.953780710 H8 H 1.112959610 0.102846690 0.764616970 H9 H 0.795922510 0.146068320 0.628786960 H10 H 0.476170780 0.234929970 0.681903990 #END data_NPL2016_Tm_NAXDIZ04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 24.2505 _cell_length_b 24.3184 _cell_length_c 13.1647 _cell_angle_alpha 90.0 _cell_angle_beta 110.3414 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.399746350 1.378656180 0.897984130 C1 C 0.393526800 1.418587200 0.821655240 C2 C 0.385563490 1.331641190 0.837435750 C3 C 0.386343340 1.279151180 0.890799450 C4 C 0.363973980 1.232472790 0.827418170 C5 C 0.364155710 1.182079520 0.877006790 C6 C 0.386386010 1.177727800 0.989680680 C7 C 0.408506460 1.224108110 1.052798070 C8 C 0.408525200 1.274759010 1.003851200 C9 C 0.405522660 1.475605440 0.855293030 C10 C 0.405377600 1.515304600 0.778019780 C11 C 0.416889080 1.569900820 0.808754790 C12 C 0.428734030 1.585409920 0.916291830 C13 C 0.429020060 1.545985260 0.993234750 C14 C 0.417511760 1.491198140 0.963202600 N1 N 0.377232620 1.398147110 0.724605080 N2 N 0.372067870 1.341756130 0.734840590 H1 H 0.346840080 1.236579490 0.740120510 H2 H 0.346815600 1.146074000 0.827787580 H3 H 0.386405360 1.138310490 1.028080700 H4 H 0.425805200 1.220840890 1.140326890 H5 H 0.425726810 1.310889740 1.052575500 H6 H 0.396165680 1.502569600 0.694969500 H7 H 0.416749970 1.600491120 0.748828410 H8 H 0.437742960 1.628079110 0.939963300 H9 H 0.438201570 1.557915400 1.076810550 H10 H 0.417627270 1.460447740 1.022708460 O2 O 0.230879800 1.211191290 0.896022970 C15 C 0.223625520 1.256222200 0.830438640 C16 C 0.210298780 1.169117280 0.823829400 C17 C 0.210547180 1.113293190 0.863494800 C18 C 0.188381420 1.070653810 0.788752550 C19 C 0.188212030 1.017123790 0.825165320 C20 C 0.209943580 1.005581440 0.935865950 C21 C 0.231927610 1.047916580 1.010255530 C22 C 0.232312870 1.101666220 0.974545100 C23 C 0.241396830 1.310112280 0.878458000 C24 C 0.237097680 1.355435860 0.810346890 C25 C 0.253976120 1.407171770 0.854748640 C26 C 0.275283240 1.414247000 0.966906840 C27 C 0.279655520 1.369238420 1.034712560 C28 C 0.262831470 1.317254850 0.990977810 N3 N 0.201002620 1.243058610 0.728752080 N4 N 0.192345990 1.186579400 0.724464280 H11 H 0.171655870 1.080325800 0.703176040 H12 H 0.171070160 0.984254450 0.767172660 H13 H 0.209706450 0.963726910 0.963950680 H14 H 0.248820460 1.039076600 1.096278900 H15 H 0.249359380 1.134665940 1.032109840 H16 H 0.220523530 1.349226070 0.723524620 H17 H 0.250597890 1.442118590 0.801869900 H18 H 0.288443570 1.454711180 1.001245020 H19 H 0.296193990 1.374609120 1.121850480 H20 H 0.266151480 1.282189000 1.043398300 O3 O 0.067210370 1.049695960 0.898342880 C29 C 0.081846800 1.093887180 0.966775400 C30 C 0.072725940 1.006377270 0.967423530 C31 C 0.059848680 0.951002910 0.923962980 C32 C 0.058185670 0.907912410 0.993535100 C33 C 0.045766480 0.854835840 0.953329110 C34 C 0.034824170 0.844222380 0.843913540 C35 C 0.036349060 0.887023440 0.774616510 C36 C 0.048757790 0.940324040 0.814153550 C37 C 0.081919690 1.148703380 0.922719310 C38 C 0.105926630 1.192381450 0.993806220 C39 C 0.106607960 1.244922460 0.953103910 C40 C 0.083675820 1.254397870 0.841705440 C41 C 0.059977300 1.210994720 0.770916300 C42 C 0.059065780 1.158230910 0.810940340 N5 N 0.095022090 1.079142900 1.067187950 N6 N 0.089081260 1.022387630 1.067604550 H21 H 0.066720090 0.916864420 1.078173260 H22 H 0.044482420 0.821618170 1.007311540 H23 H 0.025111810 0.802724730 0.812838880 H24 H 0.027882750 0.878892940 0.689604470 H25 H 0.050053690 0.973691990 0.760625210 H26 H 0.123615740 1.184305480 1.079986680 H27 H 0.125199880 1.278603400 1.008271020 H28 H 0.084349380 1.295474250 0.810255080 H29 H 0.042144600 1.218237730 0.684356420 H30 H 0.040645080 1.124398660 0.756234740 O4 O 0.399323540 1.119931470 0.395742560 C43 C 0.341385810 1.121868920 0.331005610 C44 C 0.427368360 1.110129200 0.323626300 C45 C 0.491063900 1.105047720 0.362545780 C46 C 0.519239800 1.094281670 0.288002660 C47 C 0.580003190 1.089242600 0.323718670 C48 C 0.613157920 1.094790210 0.433528570 C49 C 0.585222260 1.105445270 0.507724070 C50 C 0.524372790 1.110593020 0.472704090 C51 C 0.296753830 1.132276150 0.379125380 C52 C 0.237917430 1.137669550 0.311287110 C53 C 0.194735150 1.147731320 0.355767600 C54 C 0.209651260 1.152571880 0.467723100 C55 C 0.268109900 1.147293320 0.535244550 C56 C 0.311672950 1.137193660 0.491432460 N7 N 0.334700370 1.114107490 0.229863180 N8 N 0.390455010 1.106478790 0.225078270 H31 H 0.492858230 1.090066390 0.203126050 H32 H 0.601648110 1.080937860 0.265880890 H33 H 0.660595140 1.090802740 0.461075710 H34 H 0.610859320 1.109767220 0.593056050 H35 H 0.502512500 1.118871470 0.530116890 H36 H 0.227106520 1.133842250 0.224612040 H37 H 0.149297550 1.151882770 0.303100850 H38 H 0.175798850 1.160454970 0.502121340 H39 H 0.279822960 1.151040660 0.622223020 H40 H 0.357138000 1.133053370 0.543632860 O5 O 0.236410350 0.287022430 0.398454700 C57 C 0.181487150 0.292288810 0.322095390 C58 C 0.271536230 0.281090260 0.337341110 C59 C 0.334548170 0.273740730 0.390598140 C60 C 0.369242500 0.262223080 0.327421430 C61 C 0.429452270 0.254991050 0.376849010 C62 C 0.455565460 0.259039620 0.489170380 C63 C 0.421129470 0.270370890 0.552094550 C64 C 0.360777680 0.277700220 0.503302730 C65 C 0.131047070 0.300051950 0.356127640 C66 C 0.075954510 0.311043310 0.277627210 C67 C 0.027356720 0.318718030 0.308680940 C68 C 0.033137780 0.315654670 0.417730500 C69 C 0.087882720 0.304845890 0.495868720 C70 C 0.136811600 0.297073890 0.465533550 N9 N 0.182879600 0.289879790 0.224521890 N10 N 0.241274440 0.282596050 0.234407570 H41 H 0.348270890 0.259185670 0.240403810 H42 H 0.456153190 0.246085640 0.327793020 H43 H 0.502594560 0.253339350 0.527448030 H44 H 0.441300030 0.273532350 0.639347900 H45 H 0.333865220 0.286560820 0.551875080 H46 H 0.072247440 0.313338680 0.193399200 H47 H -0.015169920 0.327212180 0.247800540 H48 H -0.004915880 0.321712790 0.441636650 H49 H 0.092501190 0.302443450 0.580622690 H50 H 0.179414930 0.288620790 0.525984710 O6 O 0.062881820 0.455054870 0.386636470 C71 C 0.029511600 0.459200650 0.451340460 C72 C 0.118905990 0.451622460 0.459780570 C73 C 0.167902510 0.445258790 0.421118050 C74 C 0.222428930 0.427695580 0.493533330 C75 C 0.269479390 0.420884640 0.457663600 C76 C 0.262599000 0.431173610 0.349702500 C77 C 0.208332750 0.448361750 0.277474490 C78 C 0.160982940 0.455346540 0.312692650 C79 C -0.034023560 0.464094080 0.402131170 C80 C -0.067433360 0.472189430 0.468949520 C81 C -0.128122970 0.476991460 0.423357480 C82 C -0.156005830 0.473866880 0.311283580 C83 C -0.122858540 0.465880890 0.244757180 C84 C -0.062039920 0.461006620 0.289687550 N11 N 0.061718150 0.458220130 0.553340630 N12 N 0.119718080 0.453292880 0.558813020 H51 H 0.226970600 0.419744860 0.576950700 H52 H 0.311585010 0.407289060 0.513845550 H53 H 0.299410750 0.425710970 0.321982370 H54 H 0.202871130 0.456365160 0.193564120 H55 H 0.118741880 0.468717910 0.256883120 H56 H -0.045105690 0.474552380 0.555723020 H57 H -0.153824720 0.483254450 0.475230850 H58 H -0.203403920 0.477661170 0.276010970 H59 H -0.144400330 0.463417000 0.157690520 H60 H -0.036130060 0.454715580 0.238301100 #END data_NPL2016_Tm_NAXFUO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.7838 _cell_length_b 16.5612 _cell_length_c 19.7693 _cell_angle_alpha 90.0 _cell_angle_beta 92.765 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.057310700 0.268015050 0.051632540 C1 C 0.107014040 0.195317690 0.018042090 C2 C -0.086108440 0.156268980 0.000302770 C3 C -0.233601130 0.202153090 0.020330310 C4 C -0.156314500 0.278028130 0.053414700 C5 C 0.192302250 0.325993150 0.075434560 C6 C 0.195608740 0.462292400 0.124582880 C7 C 0.026313730 0.517685480 0.142693660 C8 C 0.320458280 0.438801770 0.187960700 C9 C 0.318758600 0.500305290 0.070271060 O1 O 0.269526680 0.171485410 0.006762180 O2 O 0.368632300 0.318833640 0.076410580 O3 O 0.090570050 0.390763340 0.096481310 H1 H -0.093891720 0.098665520 -0.025244350 H2 H -0.389850010 0.189385110 0.014502910 H3 H -0.205868360 0.332186070 0.025826620 H4 H -0.202100480 0.284295690 0.105475900 H5 H -0.066789020 0.488086030 0.178793890 H6 H -0.064852450 0.533160750 0.097510350 H7 H 0.084789640 0.573377750 0.165404630 H8 H 0.385177160 0.493172660 0.211145560 H9 H 0.438780640 0.397838490 0.175588830 H10 H 0.228431230 0.409804160 0.224780850 H11 H 0.380579080 0.557451450 0.089043490 H12 H 0.226156300 0.512762400 0.024707260 H13 H 0.439048630 0.460645480 0.057206250 N2 N 0.712025840 0.089911960 0.173082600 C10 C 0.791413730 0.028699440 0.131830050 C11 C 0.616790160 -0.006405570 0.094061050 C12 C 0.452742590 0.031501380 0.110536460 C13 C 0.498597980 0.097163450 0.161112930 C14 C 0.820844590 0.136904570 0.219861070 C15 C 0.768762880 0.246567390 0.300817420 C16 C 0.578772730 0.281997450 0.326590880 C17 C 0.891204040 0.207556070 0.359031190 C18 C 0.885589710 0.309633020 0.263132450 O4 O 0.961814610 0.009682910 0.129023990 O5 O 0.997214460 0.135140690 0.228736480 O6 O 0.694072690 0.184312590 0.252592540 H14 H 0.632440370 -0.055737430 0.059032130 H15 H 0.303758710 0.019202650 0.091358980 H16 H 0.458112950 0.156963520 0.141352450 H17 H 0.421819380 0.088669360 0.207977670 H18 H 0.496741910 0.236013280 0.353087090 H19 H 0.485117110 0.305337440 0.284567750 H20 H 0.613604040 0.331433880 0.361726460 H21 H 1.031452990 0.185225490 0.342274140 H22 H 0.809657740 0.157459830 0.380303930 H23 H 0.919416770 0.252304450 0.398978920 H24 H 0.937413260 0.356595430 0.298514500 H25 H 0.792865290 0.337745180 0.223001780 H26 H 1.013652040 0.282283360 0.241113580 #END data_NPL2016_Tm_NAXFUO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.7584 _cell_length_b 18.0037 _cell_length_c 9.3278 _cell_angle_alpha 90.0 _cell_angle_beta 101.2192 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.721636040 0.480057340 0.693006660 C1 C 0.662728940 0.409526180 0.629869630 C2 C 0.853071180 0.375900330 0.602657330 C3 C 1.007892070 0.421443420 0.647928930 C4 C 0.939617420 0.490682810 0.713326930 C5 C 0.593500870 0.529763690 0.744283320 C6 C 0.609710860 0.647800860 0.877722660 C7 C 0.788973680 0.698144170 0.936172930 C8 C 0.506348080 0.621182260 1.000048400 C9 C 0.463737120 0.686725590 0.754677900 O1 O 0.495749000 0.383533140 0.604869990 O2 O 0.413154090 0.524177150 0.725014190 O3 O 0.706987670 0.584169970 0.819228010 H1 H 0.853671390 0.321939660 0.552273710 H2 H 1.164151290 0.412167950 0.641845260 H3 H 1.008104780 0.496476070 0.829114370 H4 H 0.975862200 0.541002240 0.657880370 H5 H 0.736981520 0.749000150 0.980841310 H6 H 0.866999640 0.713295500 0.848307830 H7 H 0.895883050 0.670200980 1.022098630 H8 H 0.614998210 0.593475020 1.085346900 H9 H 0.383931280 0.582958250 0.958133420 H10 H 0.444540450 0.668894370 1.048969550 H11 H 0.422671040 0.740806700 0.793326720 H12 H 0.328056700 0.654045100 0.717976190 H13 H 0.537408570 0.696350430 0.661882640 #END data_NPL2016_Tm_NAYNUX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9552 _cell_length_b 8.4335 _cell_length_c 11.2384 _cell_angle_alpha 103.5235 _cell_angle_beta 98.2409 _cell_angle_gamma 117.4089 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363941580 0.339824290 0.334131500 C2 C 0.632305670 0.349035320 0.278990030 C3 C 0.483821890 0.046659180 0.315622470 C4 C 0.266101750 0.142076180 0.357035920 C5 C 0.308932250 -0.042703290 0.189700740 C6 C 0.458826760 0.262653820 0.153115100 O1 O 0.573742220 0.434915970 0.376231050 O2 O 0.412504920 0.109603840 0.414872400 O3 O 0.984822430 0.394566640 0.380691830 O4 O 0.844950690 0.149102540 0.440815740 O5 O -0.095267490 -0.154463930 0.315912650 O6 O -0.047476880 -0.333272900 0.167654450 O7 O 0.264939220 0.068773500 -0.089908880 O8 O 0.137805730 -0.203029580 -0.059005700 O9 O 0.288357080 0.573593930 0.246069710 O10 O 0.366586820 0.496081310 0.073094920 N1 N 0.656330810 0.198431240 0.302293550 N2 N 0.157321950 -0.015187260 0.235716370 N3 N 0.373723530 0.059346660 0.102623200 N4 N 0.317629840 0.312948460 0.197815720 N5 N 0.843583450 0.253830180 0.383384350 N6 N -0.007444070 -0.182405940 0.241536310 N7 N 0.246199860 -0.032383570 -0.025926920 N8 N 0.327783020 0.476771370 0.170901160 H1 H 0.317267770 0.431207410 0.384610460 H2 H 0.771811220 0.457272110 0.274364060 H3 H 0.519003870 -0.055574080 0.336244540 H4 H 0.170579840 0.137282240 0.417504030 H5 H 0.250808050 -0.192562380 0.142002410 H6 H 0.503873320 0.323553290 0.080378620 #END data_NPL2016_Tm_NAYNUX01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,1/3+z 3 -x+y,-x,2/3+z _cell_length_a 11.4005 _cell_length_b 11.4005 _cell_length_c 8.1637 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535825080 0.497875430 0.263259830 C2 C 0.576522080 0.673994300 0.094841540 C3 C 0.794333730 0.681507570 0.084002880 C4 C 0.677298530 0.502442330 0.256233560 C5 C 0.824358430 0.734868300 0.265031540 C6 C 0.606311440 0.727545770 0.276034570 O1 O 0.499737680 0.529976790 0.110682200 O2 O 0.736935040 0.538463400 0.098531000 O3 O 0.582080080 0.674774080 -0.225577030 O4 O 0.790488260 0.717850530 -0.238001570 O5 O 0.980825520 0.687691150 0.472154020 O6 O 0.843586300 0.470135990 0.458870460 O7 O 0.711610700 0.909628150 0.509236300 O8 O 0.912839340 0.934801080 0.481792730 O9 O 0.360272230 0.453130130 0.511176160 O10 O 0.403423720 0.661489270 0.492501740 N1 N 0.701900970 0.716999050 0.007509200 N2 N 0.773571110 0.610335970 0.362822110 N3 N 0.751387400 0.805421420 0.300746220 N4 N 0.544554150 0.602608120 0.373274410 N5 N 0.689921300 0.700686590 -0.166445420 N6 N 0.875875940 0.587351590 0.434247200 N7 N 0.795194770 0.889160240 0.444010640 N8 N 0.424869310 0.569483920 0.464240460 H1 H 0.456345700 0.398699240 0.301998910 H2 H 0.515584670 0.706465360 0.028296720 H3 H 0.884862430 0.720198050 0.009651820 H4 H 0.666254800 0.405662580 0.290681890 H5 H 0.931198580 0.801416180 0.289122270 H6 H 0.561128240 0.788587000 0.307283360 #END data_NPL2016_Tm_NBZOAC02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.82 _cell_length_b 5.4237 _cell_length_c 24.5092 _cell_angle_alpha 90.0 _cell_angle_beta 96.9984 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.397514820 0.365708270 0.303549200 O2 O 0.713515190 0.392536500 0.265146830 O3 O 0.794243070 1.293200910 0.485603570 O4 O 1.105603120 1.326706640 0.440121020 N1 N 0.587003020 0.455153590 0.298990170 C1 C 0.668950430 0.656861460 0.337229090 C2 C 0.550115260 0.703147150 0.382028580 C3 C 0.628992830 0.890777130 0.417966500 C4 C 0.823418790 1.028815470 0.408752250 C5 C 0.940765390 0.977918200 0.363541870 C6 C 0.863545000 0.790088290 0.327382290 C7 C 0.900436810 1.227341790 0.448911340 H1 H 0.399856080 0.593711980 0.387807750 H2 H 0.541993810 0.933604530 0.453376040 H3 H 1.091547990 1.085119150 0.356980240 H4 H 0.950668470 0.744830270 0.292203340 H5 H 1.140937110 1.457774000 0.466611310 #END data_NPL2016_Tm_NBZOAC05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,+y,-z 3 +x,1/2+y,1/2+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,-y,+z 7 -x,1/2-y,1/2-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.6556 _cell_length_b 5.1291 _cell_length_c 21.2101 _cell_angle_alpha 90.0 _cell_angle_beta 97.0847 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.538423620 0.237574350 0.049658790 O2 O 0.378708700 0.162496340 0.014948410 O3 O 0.381951970 1.158640110 0.254698360 O4 O 0.237707930 1.160612920 0.198627180 N1 N 0.322023620 1.079591170 0.211340500 C1 C 0.415493840 0.491929740 0.092256850 C2 C 0.485455810 0.641079320 0.130142940 C3 C 0.455278580 0.832406740 0.169743110 C4 C 0.354697240 0.871861570 0.170272910 C5 C 0.283699080 0.728440630 0.132577440 C6 C 0.314690000 0.535603930 0.093575080 C7 C 0.452482710 0.288325250 0.050978000 H1 H 0.407804100 0.024859430 -0.007805630 H2 H 0.562946040 0.603914260 0.127925950 H3 H 0.507405000 0.949477380 0.200050510 H4 H 0.206450730 0.769863800 0.134140880 H5 H 0.261280270 0.419249630 0.064019230 #END data_NPL2016_Tm_NDOCLH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3558 _cell_length_b 10.5554 _cell_length_c 13.336 _cell_angle_alpha 90.0 _cell_angle_beta 110.4218 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.205574460 0.998996300 0.114281520 C1 C 0.257644770 1.074169930 0.025425520 C2 C 0.365406750 1.106616090 0.060325300 C3 C 0.406392070 1.162687800 -0.011396000 C4 C 0.339647840 1.188343580 -0.115593510 C5 C 0.230570880 1.161039830 -0.149325030 C6 C 0.190396310 1.100281940 -0.078012710 C7 C 0.160218320 1.187517040 -0.261656570 C8 C 0.282468210 1.115552730 -0.341981720 C9 C 0.380796550 1.154905470 -0.267036990 C10 C 0.477592530 1.114617550 -0.272315290 C11 C 0.286330060 1.033033620 -0.423108390 C12 C 0.382927550 0.991189840 -0.428389020 C13 C 0.039014410 1.320581650 -0.199197870 C14 C -0.073686720 1.299741950 -0.198938330 C15 C -0.130461280 1.230191500 -0.381421330 C16 C -0.017840300 1.246963660 -0.383542110 C17 C 0.479147300 1.032328020 -0.353351300 C18 C -0.260567550 1.309576280 -0.309081550 N1 N 0.183888150 1.161152740 -0.345146690 N2 N 0.059866800 1.233883810 -0.275339040 N3 N -0.151028380 1.317902730 -0.306330920 O1 O 0.382345670 1.240898650 -0.186449910 H1 H 0.416403750 1.086381460 0.141643270 H2 H 0.490232500 1.186672790 0.012091570 H3 H 0.106879000 1.074399100 -0.103855810 H4 H 0.550619450 1.149269360 -0.212935900 H5 H 0.554703730 1.001102480 -0.357882920 H6 H 0.383227300 0.927247000 -0.491856870 H7 H 0.211003380 1.003849970 -0.482039870 H8 H -0.010110390 1.340436090 -0.416254430 H9 H -0.000170780 1.175856010 -0.433956810 H10 H -0.140827570 1.130643640 -0.360766980 H11 H -0.188199530 1.248380650 -0.461413240 H12 H -0.090001430 1.368412190 -0.145209400 H13 H -0.079334480 1.203795590 -0.167720850 H14 H 0.097421410 1.306670470 -0.119570630 H15 H 0.045902800 1.418736810 -0.223475280 H16 H -0.282552660 1.213244070 -0.291552560 H17 H -0.315281390 1.336390390 -0.388445930 H18 H -0.272480510 1.375103600 -0.250864010 #END data_NPL2016_Tm_NDOCLH10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 18.555 _cell_length_b 14.4384 _cell_length_c 13.077 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371817190 0.650249060 0.646273840 C2 C 0.373469250 0.671494780 0.750046660 C3 C 0.410861380 0.613360210 0.815940110 C4 C 0.444494680 0.534092710 0.778746730 C5 C 0.602428260 0.520006580 0.897023070 C6 C 0.676368890 0.521833380 0.878816890 C7 C 0.703331480 0.485179830 0.787899230 C8 C 0.657044800 0.445928870 0.716542070 C9 C 0.582328940 0.443531240 0.732895520 C10 C 0.474889470 0.423567560 0.637636290 C11 C 0.440292180 0.510449960 0.675206610 C12 C 0.404554020 0.570985320 0.608648530 C13 C 0.358317130 0.371569780 0.558095040 C14 C 0.337300070 0.346180710 0.449095770 C15 C 0.443033300 0.255267240 0.430328320 C16 C 0.467841910 0.281097300 0.537596880 C17 C 0.339818300 0.224035450 0.323337110 C18 C 0.556659850 0.481566410 0.824884670 N1 N 0.538674200 0.396881870 0.663754310 N2 N 0.436916370 0.370198430 0.568781020 N3 N 0.364454970 0.254450460 0.423411720 Cl1 Cl 0.327028450 0.724926680 0.561163170 O1 O 0.482579010 0.479012150 0.845750920 H1 H 0.347019980 0.733201320 0.778184170 H2 H 0.414779090 0.628599710 0.896779030 H3 H 0.403212680 0.556462390 0.527559520 H4 H 0.579432310 0.547557610 0.966811230 H5 H 0.712421360 0.551483610 0.935132640 H6 H 0.760783840 0.486301880 0.773044020 H7 H 0.677427760 0.415401570 0.646636760 H8 H 0.334598140 0.320178510 0.610185830 H9 H 0.336601120 0.438808750 0.578268770 H10 H 0.357903440 0.399623730 0.395864440 H11 H 0.278507790 0.345753660 0.443227780 H12 H 0.450323250 0.227631580 0.591921570 H13 H 0.526157860 0.286409440 0.541589430 H14 H 0.466749330 0.304329150 0.374691490 H15 H 0.463359630 0.186150350 0.412037730 H16 H 0.280994490 0.220755640 0.322392180 H17 H 0.360515120 0.154636460 0.307693420 H18 H 0.357493990 0.270306790 0.260827380 #END data_NPL2016_Tm_NENJOF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.6104 _cell_length_b 12.3916 _cell_length_c 7.3202 _cell_angle_alpha 90.0 _cell_angle_beta 95.5815 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.216775390 0.451215040 0.233179970 N2 N -0.012382370 0.440410880 0.167320470 C1 C 0.096708380 0.504149140 0.170961580 C2 C 0.037834370 0.341016400 0.229795030 C3 C 0.180609410 0.346563820 0.271338740 C4 C -0.055401100 0.248697660 0.247286520 C5 C -0.024181350 0.168914440 0.380537830 C6 C -0.114008700 0.082082570 0.395863340 C7 C -0.237558920 0.074382780 0.280129430 C8 C -0.270704390 0.154449920 0.149354630 C9 C -0.180697710 0.240981240 0.133144640 H1 H 0.313773810 0.482800050 0.247778290 H2 H 0.095567060 0.588106230 0.131723060 H3 H 0.257148010 0.287036240 0.319358790 H4 H 0.070107970 0.175789130 0.473979050 H5 H -0.088337210 0.020990800 0.499715080 H6 H -0.307886450 0.006987770 0.292655580 H7 H -0.367147530 0.149409540 0.059689900 H8 H -0.205958900 0.304029750 0.033022560 N3 N 0.712740420 0.521523200 0.177642420 N4 N 0.491048400 0.531508170 0.233710840 C10 C 0.596316180 0.466187260 0.216850010 C11 C 0.540139910 0.634498030 0.204596620 C12 C 0.678261190 0.629478990 0.169360700 C13 C 0.450294890 0.729782370 0.211008980 C14 C 0.339405200 0.729210910 0.321805110 C15 C 0.255670680 0.819965880 0.333110870 C16 C 0.281664910 0.913063770 0.235100090 C17 C 0.391804050 0.914431110 0.124628680 C18 C 0.475215720 0.823511360 0.112309030 H9 H 0.806294040 0.489218070 0.158063570 H10 H 0.594736480 0.379495180 0.230357250 H11 H 0.753081450 0.690960980 0.143883800 H12 H 0.320011150 0.656428700 0.397100170 H13 H 0.170057100 0.818245050 0.419200180 H14 H 0.216353400 0.983795030 0.244176620 H15 H 0.412094610 0.986188810 0.046740690 H16 H 0.559024390 0.824468970 0.023276740 #END data_NPL2016_Tm_NENJOF03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 -y,-x,1/2+z 5 -x+y,+y,1/2+z 6 +x,+x-y,1/2+z 7 2/3+x,1/3+y,1/3+z 8 2/3-y,1/3+x-y,1/3+z 9 2/3-x+y,1/3-x,1/3+z 10 2/3-y,1/3-x,5/6+z 11 2/3-x+y,1/3+y,5/6+z 12 2/3+x,1/3+x-y,5/6+z 13 1/3+x,2/3+y,2/3+z 14 1/3-y,2/3+x-y,2/3+z 15 1/3-x+y,2/3-x,2/3+z 16 1/3-y,2/3-x,1/6+z 17 1/3-x+y,2/3+y,1/6+z 18 1/3+x,2/3+x-y,1/6+z _cell_length_a 21.0639 _cell_length_b 21.0639 _cell_length_c 9.7933 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.132127420 -0.084761590 0.559066760 N2 N -0.140814140 -0.089945620 0.333498130 C1 C -0.122462820 -0.046811040 0.440376240 C2 C -0.164214390 -0.159594120 0.383908870 C3 C -0.186212530 -0.222906380 0.293502510 C4 C -0.159584730 -0.271183890 0.313914440 C5 C -0.179383120 -0.330096560 0.226019740 C6 C -0.224921790 -0.340745750 0.114923340 C7 C -0.250311040 -0.291925420 0.091968210 C8 C -0.230910790 -0.233319570 0.180156570 C9 C -0.159338260 -0.157278710 0.524110560 H1 H -0.127739300 -0.065811020 0.655044470 H2 H -0.101812250 0.011513280 0.438531480 H3 H -0.173286190 -0.199505230 0.599341890 H4 H -0.122716090 -0.261892650 0.398475950 H5 H -0.158430630 -0.367111820 0.243283270 H6 H -0.240034480 -0.386376010 0.045998350 H7 H -0.285223980 -0.299531190 0.004923750 H8 H -0.249727330 -0.194686660 0.162181570 #END data_NPL2016_Tm_NICOAM03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.716 _cell_length_b 14.6681 _cell_length_c 9.0804 _cell_angle_alpha 90.0 _cell_angle_beta 94.4364 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051237280 0.323422130 0.206083760 C2 C 0.208956560 0.361042890 0.327836520 C3 C 0.174665170 0.453760280 0.356052400 C4 C -0.007414550 0.504425450 0.260781150 C5 C -0.150797300 0.460312180 0.141038800 C6 C 0.405246520 0.307032410 0.432461980 N1 N -0.124971570 0.371340410 0.113635310 N2 N 0.486215120 0.223372550 0.382868790 O1 O 0.480571850 0.335118320 0.555482480 H1 H 0.061822500 0.250870740 0.183167830 H2 H 0.290686820 0.483490910 0.451836680 H3 H -0.039016220 0.576635660 0.278282110 H4 H -0.294047820 0.497989030 0.063878610 H5 H 0.489968400 0.210666860 0.274058000 H6 H 0.631607400 0.189834070 0.449919840 #END data_NPL2016_Tm_NICOAM04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,+y,1/2-z 3 -x,-y,-z 4 1/2+x,-y,1/2+z _cell_length_a 15.8637 _cell_length_b 10.7673 _cell_length_c 15.7024 _cell_angle_alpha 90.0 _cell_angle_beta 103.7962 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.609069260 0.946857370 0.045986300 C1 C 0.747035860 1.217785230 0.113961170 C2 C 0.717123490 1.095288710 0.108134810 C3 C 0.858292200 1.036905590 0.192319990 C4 C 0.880940300 1.162184790 0.194994250 C5 C 0.627266400 1.055909030 0.060976690 C6 C 0.775037240 1.003045480 0.148005530 N1 N 0.567969830 1.148556060 0.034823250 N2 N 0.826908620 1.251760140 0.156364690 H1 H 0.705783800 1.292914660 0.081738020 H2 H 0.506828340 1.122397780 0.005985560 H3 H 0.576768380 1.236332360 0.056928580 H4 H 0.905047160 0.968141930 0.224317160 H5 H 0.945438430 1.192128940 0.229431060 H6 H 0.753155220 0.907494850 0.143018010 O2 O 0.387885210 0.616531930 0.176563050 C7 C 0.248072500 0.880424880 0.094372270 C8 C 0.273955500 0.760283580 0.122697970 C9 C 0.126644250 0.697314020 0.063939850 C10 C 0.107678000 0.820612310 0.039677580 C11 C 0.365040690 0.724785340 0.168507270 C12 C 0.211281450 0.666722190 0.105884920 N3 N 0.420508040 0.820323350 0.199902460 N4 N 0.166939410 0.911197300 0.053868860 H7 H 0.294813520 0.955887850 0.102804050 H8 H 0.479363630 0.797146600 0.237216150 H9 H 0.399890670 0.907104940 0.207260940 H10 H 0.076045780 0.627524610 0.050046760 H11 H 0.042029680 0.847979740 0.007049360 H12 H 0.230680240 0.572755870 0.126053050 O3 O 0.624596820 0.609295400 0.544518980 C13 C 0.618620460 0.874976510 0.687596800 C14 C 0.627590100 0.753522510 0.659690920 C15 C 0.631590050 0.688562210 0.806666720 C16 C 0.623297590 0.813085700 0.827537280 C17 C 0.629860740 0.717624080 0.567765530 C18 C 0.633642500 0.658474400 0.721319500 N5 N 0.637137160 0.811809090 0.511920760 N6 N 0.616532580 0.905374930 0.769437000 H13 H 0.611309280 0.952645880 0.642221040 H14 H 0.630262700 0.789343750 0.448366260 H15 H 0.643629030 0.901850780 0.528831140 H16 H 0.636296080 0.617466340 0.856375750 H17 H 0.621775820 0.840136510 0.893781960 H18 H 0.639621520 0.563729500 0.700439070 O4 O 0.601775660 0.725372200 0.323187710 C19 C 0.583736530 0.461084410 0.177645230 C20 C 0.609745040 0.578211330 0.212476060 C21 C 0.634886540 0.631572500 0.072532440 C22 C 0.609380000 0.511278680 0.044998780 C23 C 0.608146520 0.616803820 0.303910110 C24 C 0.634409700 0.665811090 0.157559960 N7 N 0.614372750 0.522630800 0.363556660 N8 N 0.583462090 0.427109540 0.095830400 H19 H 0.560279140 0.391781840 0.216720840 H20 H 0.619442190 0.547344460 0.426498140 H21 H 0.635493990 0.437529000 0.352249590 H22 H 0.654262790 0.696371670 0.027989400 H23 H 0.609227700 0.481297180 -0.021076250 H24 H 0.652233450 0.758212500 0.182708160 #END data_NPL2016_Tm_NIFHIT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.3382 _cell_length_b 7.9038 _cell_length_c 10.8797 _cell_angle_alpha 90.0 _cell_angle_beta 92.0333 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.295331920 0.108520580 0.116408170 O1 O 0.766805540 -0.238134510 0.250330300 O2 O 0.249781470 -0.465816670 0.049793570 N1 N 0.374557260 -0.231673200 0.119150750 N2 N 0.556138190 -0.057137130 0.199722950 C1 C 0.404971700 -0.062212500 0.143402600 C2 C 0.514546510 -0.337298650 0.152068110 C3 C 0.633989400 -0.212144790 0.208175560 C4 C 0.237804730 -0.315276540 0.067589790 C5 C 0.086284990 -0.217330730 0.041206910 H1 H 0.605884460 0.055068380 0.223909570 H2 H 0.562361140 -0.398590410 0.071257680 H3 H 0.484363530 -0.435836020 0.217508340 H4 H -0.003558400 -0.307399180 0.007312090 H5 H 0.104709550 -0.118831900 -0.027006060 H6 H 0.046425740 -0.153481740 0.123600370 #END data_NPL2016_Tm_NIFHIT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.5712 _cell_length_b 5.6433 _cell_length_c 12.003 _cell_angle_alpha 63.2919 _cell_angle_beta 70.3532 _cell_angle_gamma 71.8257 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.438864290 0.148534300 0.617151900 O1 O 0.667851340 0.238831920 0.948623500 O2 O -0.030140420 0.765571930 0.787759610 N1 N 0.592731840 0.176186160 0.789514120 N2 N 0.275108360 0.455880020 0.765662700 C1 C 0.429708680 0.263970540 0.723378420 C2 C 0.552344770 0.287605800 0.878852260 C3 C 0.332656560 0.479596360 0.867900630 C4 C 0.077790800 0.622417680 0.729341150 C5 C 0.014406920 0.618476730 0.621269950 H1 H 0.724518580 0.033243990 0.775032370 H2 H 0.209462290 0.420209000 0.957969280 H3 H 0.346371970 0.686183690 0.842780690 H4 H -0.141417270 0.759205050 0.610861590 H5 H -0.002245000 0.416344000 0.640859130 H6 H 0.140490850 0.676731220 0.532554020 #END data_NPL2016_Tm_NIMFOE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.9319 _cell_length_b 10.0519 _cell_length_c 10.6166 _cell_angle_alpha 90.0 _cell_angle_beta 102.3472 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.706447370 0.099742680 0.973960970 O2 O 0.715581960 -0.040715750 1.384097480 O3 O 1.115006660 0.219464640 0.945920810 O4 O 1.328674340 0.302196030 1.120294920 N1 N 0.720603690 0.030230140 1.179207860 N2 N 1.015695820 0.088101850 1.350891530 N3 N 1.168199110 0.233289770 1.062292780 C1 C 0.811612510 0.098420370 1.084228090 C2 C 0.805954180 0.019815920 1.310230840 C3 C 1.123300000 0.153893660 1.269238530 C4 C 1.034206360 0.161106410 1.140845710 H1 H 0.571203470 -0.019084680 1.145094670 H2 H 1.092941520 0.080138720 1.445005150 H3 H 1.285614130 0.202019300 1.309817140 #END data_NPL2016_Tm_NIMFOE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 8.4582 _cell_length_b 10.7463 _cell_length_c 14.1127 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.946382080 0.352648400 0.557225290 O2 O 1.083709270 0.005802140 0.389444030 O3 O 1.228639500 0.245326090 0.167713350 O4 O 1.185542350 0.052755610 0.206655530 N1 N 1.016686250 0.181036060 0.469962580 N2 N 1.048297680 0.379023560 0.408361410 N3 N 1.183206430 0.163891670 0.222670420 C1 C 0.998215160 0.306755560 0.485769570 C2 C 1.075516470 0.117563650 0.389143670 C3 C 1.120879310 0.205520190 0.314017290 C4 C 1.106687610 0.329910460 0.327356780 H1 H 0.984280220 0.124942020 0.524229630 H2 H 1.042807770 0.472212250 0.416771650 H3 H 1.142583650 0.393491020 0.272011320 #END data_NPL2016_Tm_NIMFOE02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.6752 _cell_length_b 10.171 _cell_length_c 10.7274 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.343057930 0.305605610 0.368996740 O2 O 0.652719960 0.172971190 -0.003090430 O3 O 1.058932000 0.024422270 0.016439930 O4 O 1.189891920 -0.019393060 0.202085740 N1 N 0.507208470 0.237663230 0.184352330 N2 N 0.679353700 0.181441070 0.372510950 N3 N 1.048987520 0.031541170 0.129437270 C1 C 0.493651690 0.247274850 0.312298140 C2 C 0.673466300 0.170888500 0.108494990 C3 C 0.855303950 0.106408860 0.184772220 C4 C 0.850405550 0.115496780 0.310793880 H1 H 0.377443360 0.284028730 0.136787090 H2 H 0.688048240 0.190052550 0.466142080 H3 H 0.986562840 0.068604080 0.365513200 #END data_NPL2016_Tm_NIPSOV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.9897 _cell_length_b 16.2631 _cell_length_c 17.1935 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.941660690 0.142829700 0.894477430 C2 C 0.765321890 0.090109100 0.906598520 C3 C 0.738730830 0.020957680 0.858641730 C4 C 0.887515750 0.005720220 0.799166320 C5 C 1.069500880 0.058591500 0.784574630 C6 C 1.228887220 0.044573730 0.722165650 C7 C 1.210828530 -0.023214790 0.671272290 C8 C 1.364911780 -0.036729460 0.613133740 C9 C 1.545915310 0.017078320 0.603714890 C10 C 1.568358990 0.083923890 0.652218330 C11 C 1.411013970 0.099709790 0.711415410 C12 C 1.431100950 0.170973380 0.761333410 C13 C 1.276746980 0.182905890 0.818135610 C14 C 1.095250180 0.128197410 0.833731820 C15 C 1.597643320 0.288972920 0.658091360 C16 C 1.400542060 0.276848760 0.616514570 C17 C 1.373021550 0.314668210 0.544522020 C18 C 1.539985940 0.364531750 0.513758610 C19 C 1.736422940 0.376540170 0.555657500 C20 C 1.766428510 0.338650170 0.627389410 N1 N 1.285506050 0.258734570 0.865905260 O1 O 1.370723700 0.253082990 0.930161610 O2 O 1.199844230 0.319995440 0.838189080 S1 S 1.653338070 0.243189330 0.750918350 H1 H 0.963644930 0.195603790 0.932027010 H2 H 0.648268480 0.101791540 0.953319550 H3 H 0.600591890 -0.020805860 0.868362480 H4 H 0.862863060 -0.048128750 0.763343320 H5 H 1.073762240 -0.065910980 0.677674890 H6 H 1.346414940 -0.089281200 0.574935110 H7 H 1.668142750 0.006137410 0.558445050 H8 H 1.707703610 0.125470310 0.645290350 H9 H 1.268304980 0.239298470 0.640361400 H10 H 1.219146420 0.305118650 0.512608980 H11 H 1.517325020 0.393851560 0.457741170 H12 H 1.867700320 0.415243880 0.532386750 H13 H 1.920334470 0.347538860 0.659486370 #END data_NPL2016_Tm_NIPSOV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8987 _cell_length_b 13.132 _cell_length_c 15.1886 _cell_angle_alpha 90.0 _cell_angle_beta 99.5837 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415361960 0.441145730 0.812784370 C2 C 0.531450460 0.483189610 0.775213920 C3 C 0.680950770 0.482501370 0.822686190 C4 C 0.712366460 0.439854490 0.906690830 C5 C 0.596500400 0.396004640 0.947477580 C6 C 0.625650160 0.350028870 1.035779970 C7 C 0.773394560 0.345312050 1.086695500 C8 C 0.799738510 0.301070100 1.170142370 C9 C 0.678458500 0.259446820 1.206517170 C10 C 0.532751830 0.263021680 1.158778120 C11 C 0.502956300 0.307959250 1.073303730 C12 C 0.350361900 0.310653690 1.022549880 C13 C 0.327637900 0.353372630 0.939987170 C14 C 0.445599740 0.397338830 0.898807760 C15 C 0.209361390 0.128420340 1.052255470 C16 C 0.292706890 0.086569930 0.991109140 C17 C 0.299828530 -0.018739850 0.982356110 C18 C 0.223692150 -0.082483400 1.033509980 C19 C 0.140077370 -0.040179920 1.094207310 C20 C 0.133524400 0.064924740 1.104252080 O1 O 0.141310050 0.285620690 0.832902370 O2 O 0.091005350 0.426914140 0.896877340 S1 S 0.191084600 0.263103790 1.067753610 N1 N 0.172359780 0.354828940 0.886499700 H1 H 0.300124460 0.441600130 0.776156220 H2 H 0.507343460 0.516704770 0.709217140 H3 H 0.772413000 0.515649900 0.793198100 H4 H 0.828597800 0.440542990 0.941564980 H5 H 0.868862830 0.376731070 1.060161590 H6 H 0.914508710 0.298486640 1.207567980 H7 H 0.699164080 0.224531140 1.272040890 H8 H 0.438616200 0.231171950 1.186290390 H9 H 0.349937580 0.135455170 0.949909400 H10 H 0.364758710 -0.050842230 0.934704360 H11 H 0.229379390 -0.164378220 1.026146910 H12 H 0.080532400 -0.089007230 1.134511600 H13 H 0.070062610 0.097631300 1.152375400 #END data_NPL2016_Tm_NITPOL02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.9348 _cell_length_b 11.8051 _cell_length_c 14.4134 _cell_angle_alpha 90.0 _cell_angle_beta 94.37 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.114601660 0.537665130 0.657293970 O2 O -0.363184580 0.668471290 1.045771090 O3 O -0.090852780 0.822259550 1.015159500 N1 N -0.194958760 0.726653120 0.995826890 C1 C 0.045328510 0.586969420 0.738641310 C2 C 0.113842680 0.701208820 0.758137990 C3 C 0.036883950 0.746896540 0.842632860 C4 C -0.109005460 0.677932740 0.906917260 C5 C -0.181636510 0.564368100 0.888088360 C6 C -0.102794430 0.518696450 0.803979670 H1 H 0.223336870 0.591241280 0.618767910 H2 H 0.226672300 0.754098440 0.707134790 H3 H 0.088326710 0.834674680 0.859689340 H4 H -0.298242780 0.513914150 0.939563290 H5 H -0.153737660 0.430674820 0.787232580 #END data_NPL2016_Tm_NITPOL03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.8186 _cell_length_b 9.6208 _cell_length_c 12.3477 _cell_angle_alpha 90.0 _cell_angle_beta 100.8017 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.117841930 0.009200090 0.689819710 O2 O 0.931746590 0.189156760 1.067653820 O3 O 0.687545140 0.356958100 1.077916260 N1 N 0.744989670 0.249093970 1.037386170 C1 C 0.264596830 0.071096840 0.774289330 C2 C 0.205437720 0.192674670 0.824960900 C3 C 0.362833320 0.251153990 0.911117480 C4 C 0.578398820 0.187423580 0.946009130 C5 C 0.639467110 0.066254710 0.896450700 C6 C 0.482336020 0.008080290 0.810411350 H1 H -0.024567390 0.062289430 0.671762850 H2 H 0.036457320 0.241217310 0.796904430 H3 H 0.321837250 0.344985370 0.951678570 H4 H 0.808650740 0.019843770 0.926125970 H5 H 0.524007760 -0.085872040 0.769950150 #END data_NPL2016_Tm_NIVPAJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.3412 _cell_length_b 7.7076 _cell_length_c 8.1051 _cell_angle_alpha 81.7019 _cell_angle_beta 76.1957 _cell_angle_gamma 61.4814 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368878030 0.714375330 0.688494000 C2 C 0.298630250 0.761393710 0.537002730 C3 C 0.423899800 0.784525130 0.381950690 C4 C 0.623787260 0.764606620 0.390318840 C5 C 0.694227740 0.717150910 0.544749250 C6 C 0.570472920 0.689958460 0.692408580 C7 C 0.227460360 0.697636900 0.852140310 O1 O 0.697102670 0.852258150 0.105982400 O2 O 0.930741700 0.780545690 0.258430860 O3 O 0.066982470 0.661370200 0.819195730 N1 N 0.349301670 0.820965900 0.235436440 N2 N 0.759958230 0.800370200 0.242323350 H1 H 0.144374580 0.776491530 0.536434490 H2 H 0.848367490 0.702918400 0.543005240 H3 H 0.627209220 0.651747960 0.810856730 H4 H 0.410283510 0.883090120 0.134452910 H5 H 0.196198650 0.854117360 0.249274270 H6 H -0.056465230 0.722287730 0.906009460 H7 H 0.324135710 0.578056460 0.933006260 H8 H 0.158320350 0.835615470 0.919563020 #END data_NPL2016_Tm_NIVPAJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6429 _cell_length_b 4.8878 _cell_length_c 14.3146 _cell_angle_alpha 90.0 _cell_angle_beta 92.8114 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140413820 0.948172610 0.534980590 C2 C 0.086168000 0.830896340 0.548144610 C3 C 0.077618800 0.635024950 0.619153740 C4 C 0.128164970 0.563152760 0.676452410 C5 C 0.183285590 0.683713190 0.662663960 C6 C 0.189870010 0.873157580 0.593016000 C7 C 0.148116910 1.153969510 0.457445550 O1 O 0.077767800 0.246400750 0.762743370 O2 O 0.169878980 0.323044550 0.801438060 O3 O 0.096131420 1.209198620 0.401459420 N1 N 0.023017510 0.529846330 0.628962970 N2 N 0.125283680 0.365407570 0.751580080 H1 H 0.048280750 0.894160170 0.504238680 H2 H 0.220083240 0.621369250 0.708685440 H3 H 0.232759880 0.963603040 0.582742040 H4 H 0.016991900 0.382230680 0.676686510 H5 H -0.010845150 0.589491670 0.585718230 H6 H 0.088082600 1.052267040 0.362253630 H7 H 0.184450510 1.086625770 0.414818360 H8 H 0.161575360 1.349812320 0.488720930 #END data_NPL2016_Tm_NIYDUU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4194 _cell_length_b 5.8341 _cell_length_c 14.8161 _cell_angle_alpha 90.0 _cell_angle_beta 97.4964 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.178645050 0.051630500 0.316898820 N2 N 0.024535520 0.089102140 0.175347750 N3 N 0.100846040 -0.226834770 0.102515560 N4 N 0.275813620 -0.342924590 0.231051340 N5 N 0.340743410 -0.536998220 0.207910620 N6 N 0.427616580 -0.593812390 0.279303390 N7 N 0.422639160 -0.445127460 0.349445860 N8 N 0.339767300 -0.038021750 0.447194050 N9 N 0.301104320 0.143160170 0.481946190 N10 N 0.277360460 0.299815820 0.521202850 C1 C 0.125546370 -0.013052970 0.230339660 C2 C 0.170858780 -0.209256490 0.183521430 C3 C 0.327844570 -0.288624070 0.319021380 C4 C 0.276061500 -0.081532460 0.359455710 O1 O 0.009603400 -0.039946980 0.097651730 #END data_NPL2016_Tm_NIYDUU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 17.4898 _cell_length_b 15.5972 _cell_length_c 6.2031 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269545090 0.622727010 0.954277410 C2 C 0.320607690 0.692316920 0.910066690 C3 C 0.286001390 0.768214660 1.205318830 C4 C 0.231669390 0.701221640 1.265168580 N1 N 0.274198470 0.563795260 0.807593470 N2 N 0.356817390 0.674173950 0.730485410 N3 N 0.328992620 0.764070950 1.034507390 N4 N 0.225712800 0.629827410 1.138051290 N5 N 0.172517550 0.577173440 1.224569230 N6 N 0.148333660 0.616060980 1.395637570 N7 N 0.183464040 0.692799450 1.426483140 N8 N 0.288306680 0.836690790 1.346663610 N9 N 0.336784730 0.893100950 1.303718140 N10 N 0.378032900 0.947712520 1.286399120 O1 O 0.328773920 0.596210830 0.668039240 C5 C 0.441496540 0.393722930 0.955212870 C6 C 0.490012050 0.321616670 0.913788660 C7 C 0.450773070 0.247898100 1.207935940 C8 C 0.399853500 0.318278940 1.267060930 N11 N 0.450416650 0.452897120 0.810722570 N12 N 0.528884350 0.338344230 0.737799510 N13 N 0.494353850 0.249357650 1.038028730 N14 N 0.396668310 0.389221390 1.137595580 N15 N 0.345702160 0.444948440 1.222600910 N16 N 0.320004660 0.408174280 1.394867640 N17 N 0.351990000 0.329864930 1.427953860 N18 N 0.449054540 0.179229560 1.348741380 N19 N 0.493034780 0.118682390 1.302970850 N20 N 0.529551240 0.060158490 1.282331140 O2 O 0.504660880 0.417777190 0.674330840 #END data_NPL2016_Tm_NIZVAU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.5462 _cell_length_b 12.0685 _cell_length_c 14.2204 _cell_angle_alpha 90.0 _cell_angle_beta 89.123 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156044930 0.155527920 0.480782660 C2 C 0.297694320 0.274561750 0.484948860 C3 C 0.484385890 0.272919630 0.568785400 C4 C 0.661076750 0.353781100 0.608452760 C5 C 0.813482120 0.327894660 0.689832910 C6 C 0.787544000 0.222649290 0.730221910 C7 C 0.610310190 0.142641760 0.689725290 C8 C 0.458002220 0.167025500 0.608911280 N1 N 0.271576600 0.099432910 0.556988260 O1 O -0.015338030 0.120854070 0.424527870 O2 O 0.252361180 0.347356570 0.429306760 F1 F 0.584234620 0.040797290 0.728551280 H1 H 0.677289120 0.434773660 0.576026690 H2 H 0.952967850 0.389014870 0.722506110 H3 H 0.904425940 0.201361710 0.793501510 H4 H 0.207359210 0.022652370 0.576282970 #END data_NPL2016_Tm_NIZVAU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.239 _cell_length_b 8.5587 _cell_length_c 13.4415 _cell_angle_alpha 67.9857 _cell_angle_beta 80.0793 _cell_angle_gamma 61.0355 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.011767680 0.634524160 0.070890250 C2 C 0.014776460 0.767288600 -0.047524040 C3 C -0.147568070 0.952123310 -0.055945150 C4 C -0.216380130 1.123224990 -0.140592150 C5 C -0.375917920 1.276628600 -0.124522640 C6 C -0.463880710 1.257392010 -0.025105160 C7 C -0.393429590 1.085483380 0.058763230 C8 C -0.235216350 0.932004940 0.044076650 N1 N -0.141991450 0.748761390 0.116809830 O1 O 0.118546080 0.470554200 0.112446760 O2 O 0.129399140 0.718473830 -0.112881920 F1 F -0.477966750 1.066093090 0.155045700 H1 H -0.145978570 1.134722900 -0.216885490 H2 H -0.433104510 1.411898300 -0.188815140 H3 H -0.587982950 1.375325620 -0.011436520 H4 H -0.183249870 0.702570180 0.192505540 C9 C 0.761199050 0.401171260 0.383757480 C10 C 0.727194820 0.317802210 0.507103640 C11 C 0.736677990 0.133932240 0.522104460 C12 C 0.717886290 -0.003271670 0.612937970 C13 C 0.734406000 -0.166090630 0.602214340 C14 C 0.769197300 -0.189612660 0.501901990 C15 C 0.787574600 -0.051193010 0.411850380 C16 C 0.771470030 0.111183240 0.421178080 N2 N 0.784610850 0.266220570 0.341757540 O3 O 0.766175060 0.548777380 0.336399450 O4 O 0.700346040 0.395659410 0.570785420 F2 F 0.821284300 -0.073218120 0.314659660 H5 H 0.691087150 0.018014280 0.689784200 H6 H 0.720508100 -0.275702380 0.671384350 H7 H 0.782437910 -0.315397470 0.492324580 H8 H 0.812887970 0.275541140 0.264313420 #END data_NPL2016_Tm_NIZVAU02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 8.7636 _cell_length_b 13.6343 _cell_length_c 13.6387 _cell_angle_alpha 90.0 _cell_angle_beta 97.5603 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.540269060 0.667851780 0.734368550 C2 C 0.539161330 0.552283590 0.735620160 C3 C 0.445247850 0.525644530 0.813672970 C4 C 0.403297410 0.435065490 0.848334220 C5 C 0.311459450 0.432755750 0.924295300 C6 C 0.263103940 0.520080830 0.964257370 C7 C 0.305999940 0.610072140 0.928872190 C8 C 0.397147160 0.613565560 0.853572930 N1 N 0.453177900 0.695115440 0.807809380 O1 O 0.602318590 0.720876750 0.681508590 O2 O 0.603621900 0.501342690 0.681987060 F1 F 0.259495860 0.694720400 0.967222450 H1 H 0.442029370 0.368414200 0.816185140 H2 H 0.276745320 0.363398970 0.952978900 H3 H 0.191660720 0.519445800 1.023281470 H4 H 0.429413710 0.765384910 0.823149580 C9 C 0.539414860 0.040126830 0.232527010 C10 C 0.540838540 -0.075388840 0.236457460 C11 C 0.449575940 -0.100978780 0.316200180 C12 C 0.410563850 -0.191066140 0.353457590 C13 C 0.320774810 -0.192365360 0.430513930 C14 C 0.271529020 -0.104538710 0.468979900 C15 C 0.311495570 -0.015046000 0.431005790 C16 C 0.400583640 -0.012554540 0.354594330 N2 N 0.453578300 0.068361210 0.306276820 O3 O 0.598988500 0.092419950 0.177767020 O4 O 0.605058710 -0.127030010 0.183308040 F2 F 0.264125720 0.070083440 0.467906720 H5 H 0.449934400 -0.258123610 0.322430810 H6 H 0.288356770 -0.261316600 0.461211610 H7 H 0.201659290 -0.104389830 0.528829280 H8 H 0.428799480 0.138765680 0.320368150 #END data_NPL2016_Tm_NMZNON # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1591 _cell_length_b 20.2661 _cell_length_c 8.5157 _cell_angle_alpha 90.0 _cell_angle_beta 122.9894 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391968130 0.141464040 0.377949330 C2 C 0.340557690 0.214246860 0.369271740 C3 C 0.135035600 0.225466270 0.325321280 C4 C -0.024583150 0.178579460 0.184969200 C5 C 0.047512830 0.107423520 0.201123960 C6 C 0.081191090 0.074640430 0.378726590 C7 C 0.418959480 0.108200400 0.552612340 C8 C 0.234443920 0.104921440 0.201273430 C9 C 0.252366600 0.092106790 0.713429520 N1 N 0.584084110 0.133984650 0.385794430 N2 N -0.115428750 0.069997380 0.030481310 N3 N 0.233300750 0.111491000 0.539404780 O1 O 0.645725390 0.181660060 0.346344530 O2 O 0.659690930 0.079408500 0.426854400 O3 O -0.100310590 0.063131940 -0.103340270 O4 O -0.253500300 0.051686790 0.037956790 O5 O 0.096130340 0.272471020 0.385941120 H1 H 0.113749530 0.100202670 0.701440460 H2 H 0.362900940 0.122770140 0.827706160 H3 H 0.294510470 0.039932060 0.749255610 H4 H 0.443164010 0.239872030 0.499328950 H5 H 0.348335310 0.237970730 0.258108150 H6 H -0.146955640 0.180985100 0.202671290 H7 H -0.074411050 0.197349690 0.044983870 H8 H 0.214084760 0.127643020 0.075795560 H9 H 0.279270800 0.053844130 0.206255470 H10 H 0.120239680 0.022250660 0.382316680 H11 H -0.053138680 0.076549450 0.376881790 H12 H 0.528974790 0.135056180 0.677445760 H13 H 0.470685380 0.057346860 0.563038750 #END data_NPL2016_Tm_NMZNON01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 1/2+x,-y,1/2-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 1/2-x,+y,1/2+z 8 +x,1/2-y,1/2+z _cell_length_a 19.253 _cell_length_b 11.0858 _cell_length_c 10.8553 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128799440 0.103568050 0.118398220 C2 C 0.108325120 0.010558260 0.021209570 C3 C 0.095176500 -0.114448800 0.075108240 C4 C 0.145774350 -0.155361680 0.175044260 C5 C 0.161743110 -0.054458180 0.267254390 C6 C 0.097593150 -0.022560670 0.343983960 C7 C 0.066683230 0.134823740 0.201336650 C8 C 0.188773710 0.057316230 0.198903900 C9 C -0.023748790 0.031706490 0.317160990 N1 N 0.154399850 0.220083350 0.056637920 N2 N 0.219976900 -0.099707460 0.351701010 N3 N 0.044676420 0.023856640 0.260753130 O1 O 0.158770030 0.308998190 0.122652850 O2 O 0.169655100 0.216597520 -0.052186560 O3 O 0.206141530 -0.117661620 0.459743240 O4 O 0.276479200 -0.116470340 0.303711220 O5 O 0.051956670 -0.181510570 0.033084670 H1 H -0.038869010 -0.057000350 0.351482540 H2 H -0.061634980 0.059348200 0.247927340 H3 H -0.025609510 0.096408180 0.394220490 H4 H 0.062130550 0.038341830 -0.029398120 H5 H 0.150624500 0.001992340 -0.045479480 H6 H 0.123911410 -0.234420550 0.220536020 H7 H 0.194237350 -0.182038850 0.129896680 H8 H 0.111731240 0.042692980 0.416289840 H9 H 0.077964120 -0.103264320 0.389433550 H10 H 0.024301920 0.170294150 0.145135470 H11 H 0.081717600 0.205336240 0.267317830 H12 H 0.233675570 0.033056300 0.142952290 H13 H 0.204086640 0.127327060 0.264190490 #END data_NPL2016_Tm_NOETNA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 22.876 _cell_length_b 9.5528 _cell_length_c 6.1876 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074839350 0.055962770 0.702137660 C2 C 0.082723030 0.214083020 0.735006890 C3 C 0.170418090 -0.070915450 0.626148950 C4 C 0.171293390 -0.230467500 0.662700270 N1 N 0.116289400 -0.008044990 0.557493630 N2 N 0.098212920 -0.027660210 0.343481640 N3 N 0.086425480 0.297386190 0.523099440 N4 N 0.030488690 0.270265040 0.867830530 N5 N 0.138289220 0.251402890 0.863648930 N6 N 0.179559940 -0.316540340 0.453345470 N7 N 0.116646480 -0.283660530 0.779604340 N8 N 0.224424400 -0.271320100 0.806048450 O1 O 0.129576510 -0.101435950 0.233239850 O2 O 0.053464640 0.031259390 0.289428570 O3 O 0.158671720 0.366124190 0.834612230 O4 O 0.155271330 0.161323190 0.988270400 O5 O 0.128901140 0.269069550 0.414296440 O6 O 0.048021070 0.380515740 0.486320980 O7 O -0.016804150 0.226154750 0.812042820 O8 O 0.041572930 0.351401740 1.012067770 O9 O 0.145086750 -0.408881420 0.416664070 O10 O 0.222882730 -0.283545630 0.353336730 O11 O 0.123573330 -0.347638150 0.946400880 O12 O 0.070782880 -0.255020180 0.690939280 O13 O 0.241224330 -0.390476640 0.788294580 O14 O 0.242565210 -0.181038690 0.926496920 H1 H 0.030826850 0.040039280 0.640853890 H2 H 0.078185370 0.007917000 0.861217180 H3 H 0.204849540 -0.049085810 0.508937110 H4 H 0.182572570 -0.023270380 0.779337030 #END data_NPL2016_Tm_NOETNA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 20.3458 _cell_length_b 12.0634 _cell_length_c 6.1873 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.7208 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170900770 0.663002800 0.377009390 C2 C 0.128680420 0.736631290 0.339617330 C3 C 0.314868230 0.815670510 0.425879710 C4 C 0.368440920 0.763626410 0.375651980 N1 N 0.239076420 0.728059310 0.507197840 N2 N 0.231234380 0.692948710 0.726208010 N3 N 0.176269890 0.864471610 0.216723670 N4 N 0.057217930 0.652013380 0.201133530 N5 N 0.103431580 0.772005800 0.550163710 N6 N 0.401910990 0.737416500 0.579426640 N7 N 0.332661980 0.640375200 0.236800960 N8 N 0.437872960 0.866350810 0.242450220 O1 O 0.290488470 0.736247990 0.827723920 O2 O 0.166588850 0.623112630 0.792406940 O3 O 0.035841910 0.727473020 0.578187470 O4 O 0.156238530 0.844521120 0.665634040 O5 O 0.222313160 0.866070910 0.088774850 O6 O 0.162483950 0.948724540 0.252031110 O7 O 0.046049860 0.703308950 0.049114240 O8 O 0.019588050 0.540840200 0.259799310 O9 O 0.440858930 0.832225520 0.687570250 O10 O 0.386435460 0.627633620 0.609167700 O11 O 0.373297960 0.632901670 0.102513190 O12 O 0.266794130 0.560200440 0.279283360 O13 O 0.423314120 0.928148130 0.116508450 O14 O 0.498165830 0.872415030 0.271286930 H1 H 0.185511850 0.642914940 0.218445340 H2 H 0.130460280 0.571725170 0.452172710 H3 H 0.308818400 0.856006800 0.275293880 H4 H 0.345793300 0.894373830 0.540522640 #END data_NPL2016_Tm_NOGUNA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 10.0769 _cell_length_b 11.6101 _cell_length_c 12.063 _cell_angle_alpha 90.0 _cell_angle_beta 113.8747 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118601430 0.619560520 0.511817080 C2 C 0.230563680 0.499291830 0.397772850 N1 N 0.224447980 0.541633860 0.509891610 N2 N 0.012217040 0.635302140 0.405079150 N3 N 0.140993360 0.666578490 0.618614380 N4 N 0.324992430 0.508395040 0.620141790 N5 N -0.098028850 0.712583810 0.395683110 O1 O 0.411530940 0.438400780 0.616329190 O2 O -0.174130450 0.741709710 0.292982450 O3 O -0.115724140 0.745110810 0.486736970 H1 H 0.232824780 0.650203740 0.692035190 H2 H 0.060281270 0.714795250 0.623988620 H3 H 0.344114910 0.496851300 0.411266520 H4 H 0.166961410 0.556816210 0.324794170 H5 H 0.186256770 0.412239760 0.378116210 C3 C 0.887132130 0.881675020 0.005093800 C4 C 0.681460400 1.016768770 -0.112280320 N6 N 0.781589930 0.963147910 0.000385780 N7 N 0.885092380 0.856792320 -0.101843250 N8 N 0.972807400 0.842468230 0.114490730 N9 N 0.774125310 0.987469240 0.108022810 N10 N 0.992308500 0.784439140 -0.108258610 O4 O 0.681210500 1.055743460 0.102064410 O5 O 0.976072520 0.759092720 -0.210403240 O6 O 1.095192300 0.750666200 -0.015507980 H6 H 0.959665980 0.871114810 0.188221720 H7 H 1.054839170 0.789404270 0.120106170 H8 H 0.575543720 0.974895370 -0.143494900 H9 H 0.669758830 1.107006140 -0.093513520 H10 H 0.726338940 1.006681340 -0.179595210 #END data_NPL2016_Tm_NOGUNA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 6.7878 _cell_length_b 11.3314 _cell_length_c 17.4369 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178981500 0.871448840 0.887559450 C2 C -0.038413890 0.732724120 0.811385690 N1 N 0.007253610 0.847909320 0.844960780 N2 N 0.300591660 0.781453140 0.891373300 N3 N 0.192618070 0.978627100 0.918307850 N4 N -0.119218330 0.939894840 0.836254200 N5 N 0.470675530 0.792006900 0.935835360 O1 O -0.265100910 0.917307630 0.799476080 O2 O 0.561397060 0.700784420 0.944088440 O3 O 0.522434020 0.888248080 0.963208160 H1 H 0.083382970 1.037539150 0.910313500 H2 H 0.316965670 0.999277210 0.947208570 H3 H -0.184764150 0.705992830 0.830367380 H4 H 0.073591870 0.671009820 0.830147860 H5 H -0.039392910 0.740102350 0.749003150 #END data_NPL2016_Tm_NONFOM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 7.8735 _cell_length_b 12.8536 _cell_length_c 22.6274 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.987694710 0.195720940 0.078264000 N1 N 0.768581020 0.486766590 -0.027902510 N2 N 0.885509210 0.337463970 0.002549370 C1 C 0.783636800 0.329019130 0.105721970 C2 C 0.794334150 0.380554510 0.048325500 C3 C 0.883894110 0.240135660 0.118183640 C4 C 0.870266880 0.401194370 -0.043365290 C5 C 0.722243070 0.473785250 0.030371120 C6 C 0.898602990 0.473559100 -0.140646540 C7 C 0.677558420 0.368054290 0.150396910 C8 C 0.875520360 0.194648850 0.174377680 C9 C 0.797527680 0.559630300 -0.123131770 C10 C 0.669502690 0.322385390 0.205740960 C11 C 0.733635360 0.565111330 -0.067178820 C12 C 0.934639150 0.395336500 -0.101315290 C13 C 0.770032820 0.235191970 0.217589200 H1 H 0.977271530 0.234404770 0.040778190 H2 H 0.644724150 0.530016140 0.052947060 H3 H 0.947491510 0.470081000 -0.185312590 H4 H 0.599227660 0.435434470 0.141027650 H5 H 0.953791800 0.126882210 0.182558520 H6 H 0.769973590 0.621809330 -0.153862980 H7 H 0.586164010 0.353898100 0.239342720 H8 H 0.655576790 0.628171490 -0.051045550 H9 H 1.011554850 0.328750120 -0.113018160 H10 H 0.765297100 0.198582950 0.260718180 #END data_NPL2016_Tm_NONFOM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.1644 _cell_length_b 6.2841 _cell_length_c 17.3343 _cell_angle_alpha 90.0 _cell_angle_beta 106.1478 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.046854600 0.970716750 0.118169970 N2 N -0.020659590 1.242546410 0.102064950 C1 C 0.031785290 1.176208790 0.086862220 C2 C -0.040323240 1.081899230 0.143352520 C3 C -0.135014170 1.289295120 0.150376690 C4 C 0.001282410 0.912370050 0.154316610 C5 C -0.098160730 1.101809530 0.167498220 C6 C 0.123173050 1.166225450 0.038385860 C7 C -0.208451780 1.138468600 0.215962830 C8 C -0.118188650 0.936680030 0.209093410 C9 C 0.099388510 0.865431450 0.111634560 C10 C 0.071306620 1.273727040 0.046240650 C11 C -0.172522200 0.952638890 0.233245650 C12 C -0.189927220 1.304170830 0.175093130 C13 C 0.137703550 0.960757010 0.072480530 O1 O -0.120445320 1.456025800 0.110254170 H1 H -0.080490960 1.423367160 0.098093620 H2 H 0.002292040 0.760100180 0.182924670 H3 H 0.153766850 1.238913770 0.006922360 H4 H -0.251107970 1.153556050 0.234504950 H5 H -0.090237170 0.792805070 0.222539850 H6 H 0.107479710 0.709082130 0.138508410 H7 H 0.059071960 1.431206110 0.021721850 H8 H -0.186897110 0.822687260 0.265172780 H9 H -0.217117360 1.449306780 0.160998690 H10 H 0.178780550 0.876204070 0.066918750 N3 N 0.446420610 0.028173410 0.078058060 N4 N 0.519005490 -0.227859080 0.113175380 C14 C 0.465026160 -0.175643220 0.060514380 C15 C 0.536181210 -0.059480010 0.165485870 C16 C 0.633514540 -0.246985430 0.243932560 C17 C 0.491654270 0.101024310 0.144511920 C18 C 0.593488780 -0.066906310 0.232088030 C19 C 0.372344590 -0.192759410 -0.051010400 C20 C 0.702794500 -0.079562160 0.361346130 C21 C 0.609933460 0.103291090 0.286379390 C22 C 0.391725950 0.119923070 0.033372330 C23 C 0.426758790 -0.285858560 -0.005913180 C24 C 0.663733610 0.099120760 0.350327980 C25 C 0.687848790 -0.249979390 0.308864250 C26 C 0.354474940 0.011837470 -0.030521960 O2 O 0.622546380 -0.417339380 0.194990610 H11 H 0.582093720 -0.395024860 0.153988210 H12 H 0.488034300 0.254747550 0.170080720 H13 H 0.342503140 -0.275724230 -0.102258520 H14 H 0.745069040 -0.085413100 0.411174760 H15 H 0.579525550 0.241521200 0.277871500 H16 H 0.381106320 0.276405990 0.051930890 H17 H 0.441707360 -0.441907140 -0.019424040 H18 H 0.675285440 0.232672660 0.391281220 H19 H 0.717485750 -0.389770060 0.316258040 H20 H 0.311497910 0.085309360 -0.065706790 #END data_NPL2016_Tm_NOSWAT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 15.0352 _cell_length_b 12.721 _cell_length_c 14.4312 _cell_angle_alpha 90.0 _cell_angle_beta 115.3328 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.483922420 0.157150490 0.087398120 C2 C 0.460830520 0.269870740 0.094340550 C3 C 0.516220820 0.358794630 0.100760130 C4 C 0.475660000 0.456021160 0.106737520 C5 C 0.382568860 0.462766940 0.105959260 C6 C 0.327080350 0.372511410 0.099221740 C7 C 0.367864170 0.276599160 0.093509710 C8 C 0.326269920 0.168639720 0.085174460 C9 C 0.434701430 -0.065071150 0.167569790 C10 C 0.439730550 -0.174268690 0.159339760 C11 C 0.477690690 -0.236149750 0.246983810 C12 C 0.510268730 -0.190544970 0.343825310 C13 C 0.504350730 -0.081998210 0.351556390 C14 C 0.466882040 -0.019039480 0.264279650 N1 N 0.400972380 0.101783210 0.083719910 N2 N 0.391975780 -0.005625150 0.076318300 O1 O 0.554801450 0.117133840 0.083435510 O2 O 0.248379080 0.141305090 0.081468620 H1 H 0.403337700 -0.035071440 0.017214160 H2 H 0.588244410 0.352531260 0.101237340 H3 H 0.516918980 0.527372120 0.112043910 H4 H 0.353040580 0.539263030 0.110588370 H5 H 0.254800620 0.376680210 0.098382230 H6 H 0.413544720 -0.210206030 0.084109910 H7 H 0.481523170 -0.320611640 0.239473350 H8 H 0.539607660 -0.239005970 0.412070350 H9 H 0.529219870 -0.045312210 0.426261500 H10 H 0.462712540 0.065244920 0.271539670 C15 C 0.285331820 0.148518560 0.773728820 C16 C 0.274282300 0.261571270 0.744252890 C17 C 0.279867360 0.349969720 0.802409010 C18 C 0.266068800 0.447688430 0.753890840 C19 C 0.247648840 0.455401970 0.650652150 C20 C 0.242347170 0.365653200 0.592597740 C21 C 0.255878220 0.269258560 0.641169040 C22 C 0.254808550 0.161594850 0.599536060 C23 C 0.188509320 -0.070379450 0.659899880 C24 C 0.193529820 -0.180194960 0.662088780 C25 C 0.109648620 -0.239348480 0.641921510 C26 C 0.019494520 -0.190219160 0.617674690 C27 C 0.014616510 -0.081017420 0.614090160 C28 C 0.098423470 -0.020835690 0.635071260 N3 N 0.272275630 0.094086260 0.683518300 N4 N 0.275325250 -0.013768260 0.677074520 O3 O 0.303366520 0.107562530 0.855101420 O4 O 0.241431050 0.135046680 0.514727660 H11 H 0.336915040 -0.042246520 0.734909000 H12 H 0.294257840 0.342954230 0.882368310 H13 H 0.269714790 0.518660130 0.796878070 H14 H 0.237380400 0.532255890 0.615195780 H15 H 0.228221900 0.370571630 0.512577070 H16 H 0.263237100 -0.218578040 0.679215100 H17 H 0.114638970 -0.324383440 0.644405350 H18 H -0.045943880 -0.236540120 0.601450560 H19 H -0.054967930 -0.041647400 0.595035790 H20 H 0.093437960 0.064025070 0.632047960 #END data_NPL2016_Tm_NOSWAT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,-y,1/2+z 4 -x,1/2+y,1/2-z _cell_length_a 20.4821 _cell_length_b 11.1358 _cell_length_c 5.3897 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386570750 0.105989770 0.220674000 C2 C 0.409687740 0.006970480 0.057275940 C3 C 0.465532610 -0.062615710 0.073396880 C4 C 0.474819810 -0.150658830 -0.108008230 C5 C 0.429221360 -0.167629120 -0.297740400 C6 C 0.372897290 -0.097095370 -0.312093610 C7 C 0.364152340 -0.010017770 -0.131937060 C8 C 0.309720960 0.077796200 -0.100559440 C9 C 0.320636740 0.354068210 0.178372090 C10 C 0.306314620 0.442358670 0.354152160 C11 C 0.332351390 0.556977250 0.329440420 C12 C 0.373252250 0.584686550 0.131030430 C13 C 0.387545500 0.496202840 -0.043279740 C14 C 0.361357840 0.381469240 -0.021443760 N1 N 0.326231420 0.142360150 0.116728140 N2 N 0.290693350 0.239898320 0.199595670 O1 O 0.410890470 0.148506550 0.403955740 O2 O 0.262283130 0.093352920 -0.227582010 H1 H 0.500489750 -0.048557620 0.221305200 H2 H 0.518025050 -0.206717920 -0.101870150 H3 H 0.437779030 -0.236608660 -0.435731350 H4 H 0.337185900 -0.109358470 -0.458074530 H5 H 0.275055770 0.420888580 0.510489750 H6 H 0.320989690 0.624609810 0.467455380 H7 H 0.393769020 0.673885940 0.112835690 H8 H 0.419222550 0.516476890 -0.198834830 H9 H 0.372219780 0.313754400 -0.159496690 H10 H 0.272855020 0.223767790 0.371581670 #END data_NPL2016_Tm_NOTSAQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0597 _cell_length_b 7.4681 _cell_length_c 11.3224 _cell_angle_alpha 90.0 _cell_angle_beta 112.5235 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.321025410 0.082977160 0.054145680 C1 C 0.230589370 -0.119052400 -0.176228510 C2 C 0.308796660 0.031633380 -0.103499880 C3 C 0.413990530 0.269057950 0.043598810 C4 C 0.157505440 -0.098399110 -0.307378930 C5 C 0.081008060 -0.238606780 -0.377657770 C6 C 0.075309660 -0.399941160 -0.318029820 C7 C 0.224220790 -0.281070780 -0.116745740 C8 C 0.147005510 -0.420700040 -0.187466150 N1 N 0.470300100 0.384556020 0.143275620 N2 N 0.366956630 0.148140130 -0.148078030 N3 N 0.427064370 0.283553610 -0.065604440 H1 H 0.431725850 0.391287130 0.210486610 H2 H 0.281157070 -0.298317410 -0.015460980 H3 H 0.503028070 0.500941940 0.121299210 H4 H 0.162534120 0.027792960 -0.352259030 H5 H 0.015119890 -0.508798530 -0.373040620 H6 H 0.024892480 -0.221640550 -0.479108710 H7 H 0.143241340 -0.545966570 -0.140694070 #END data_NPL2016_Tm_NOTSAQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0344 _cell_length_b 7.4853 _cell_length_c 11.3329 _cell_angle_alpha 90.0 _cell_angle_beta 112.5925 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.177982960 0.917739920 0.446109510 N1 N 0.029243210 0.616218370 0.356949160 N2 N 0.073611060 0.715618760 0.566301610 N3 N 0.133816530 0.850705390 0.648838570 C1 C 0.085908040 0.730979910 0.456896340 C2 C 0.191246250 0.967832180 0.604089160 C3 C 0.269496190 1.118286660 0.676827010 C4 C 0.342171730 1.098265630 0.808115270 C5 C 0.418698430 1.238359980 0.878332250 C6 C 0.424868010 1.398928790 0.818516740 C7 C 0.353586840 1.419057410 0.687822850 C8 C 0.276305550 1.279570400 0.617171320 H1 H 0.068253720 0.609933130 0.290067510 H2 H -0.003321800 0.499671930 0.378531590 H3 H 0.336824500 0.972641860 0.853133380 H4 H 0.474494260 1.221886840 0.979890770 H5 H 0.485095910 1.507681870 0.873487740 H6 H 0.357724640 1.543717880 0.640898010 H7 H 0.219689150 1.296344990 0.515773050 #END data_NPL2016_Tm_NTBZAM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.7875 _cell_length_b 6.8431 _cell_length_c 14.387 _cell_angle_alpha 90.0 _cell_angle_beta 91.6082 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.542933740 0.856110900 0.401181930 O2 O 0.813353720 -0.023479370 0.227055490 O3 O 0.971320460 -0.073599950 0.351485880 N1 N 0.659915200 0.794882300 0.543706630 N2 N 0.868935480 0.022287280 0.304328910 C1 C 0.691361530 0.554186540 0.419010540 C2 C 0.661908790 0.512691940 0.324737670 C3 C 0.718554080 0.338781810 0.286723220 C4 C 0.805998330 0.207107040 0.344312430 C5 C 0.839113670 0.244713440 0.437931080 C6 C 0.780593850 0.418991740 0.475045890 C7 C 0.623774370 0.747284200 0.453130500 H1 H 0.593545890 0.619964340 0.282699390 H2 H 0.696115240 0.303248160 0.214214200 H3 H 0.909600220 0.138927100 0.479662970 H4 H 0.807210350 0.446712010 0.548123540 H5 H 0.598134100 0.912412630 0.568584320 H6 H 0.707544870 0.698897290 0.590538770 #END data_NPL2016_Tm_NTBZAM10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.78 _cell_length_b 6.8436 _cell_length_c 14.3885 _cell_angle_alpha 90.0 _cell_angle_beta 91.5963 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.542535120 0.855886960 0.401351340 O2 O 0.813311110 -0.023213410 0.226873050 O3 O 0.970530680 -0.074258970 0.351507080 N1 N 0.661176780 0.795475900 0.543590040 N2 N 0.868602400 0.022125870 0.304255090 C1 C 0.691585900 0.554272370 0.418990610 C2 C 0.662226240 0.512959970 0.324703000 C3 C 0.718720790 0.338993730 0.286667690 C4 C 0.805878350 0.207052490 0.344254880 C5 C 0.838838960 0.244432700 0.437897360 C6 C 0.780508670 0.418796310 0.475027050 C7 C 0.624089180 0.747397190 0.453148100 H1 H 0.594030500 0.620396260 0.282670130 H2 H 0.696365000 0.303612950 0.214144240 H3 H 0.909040600 0.138402350 0.479640160 H4 H 0.806928630 0.446291080 0.548134930 H5 H 0.598346570 0.912261700 0.568533800 H6 H 0.708810370 0.699216460 0.590300500 #END data_NPL2016_Tm_NTBZAM11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5564 _cell_length_b 10.178 _cell_length_c 10.3888 _cell_angle_alpha 90.0 _cell_angle_beta 102.1928 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249863230 0.570412950 0.511322500 C2 C 0.337308670 0.496860870 0.619832070 C3 C 0.347754800 0.361148060 0.611644160 C4 C 0.267250460 0.300251210 0.494058290 C5 C 0.176099870 0.370445630 0.385522250 C6 C 0.168283140 0.506395950 0.394733120 C7 C 0.244102610 0.717187430 0.528347990 N1 N 0.214054480 0.789508740 0.414776950 N2 N 0.276556860 0.155405140 0.484643230 O1 O 0.263751770 0.767106810 0.636841380 O2 O 0.368180280 0.096704670 0.578056760 O3 O 0.192716550 0.103732290 0.383765170 H1 H 0.395586100 0.548300310 0.709955090 H2 H 0.416046690 0.302097870 0.693635620 H3 H 0.112658770 0.318353810 0.297190510 H4 H 0.094042170 0.561743400 0.311642110 H5 H 0.224802370 0.887887710 0.425168520 H6 H 0.236340250 0.751416380 0.330231380 #END data_NPL2016_Tm_NUDGEZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.2982 _cell_length_b 9.872 _cell_length_c 17.0148 _cell_angle_alpha 84.8051 _cell_angle_beta 89.2906 _cell_angle_gamma 78.3009 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.857709350 0.966375280 0.661011490 O1 O 0.766887360 1.349433500 0.825452940 O2 O 0.305171750 1.376071490 0.808256200 O3 O 0.590427390 1.284559430 0.939297250 O4 O 0.524494660 0.957530650 0.872466790 O5 O 0.935602310 1.164536750 0.911842060 O6 O 0.737647160 1.026650360 0.740727150 O7 O 0.187312970 1.337121000 0.689135110 O8 O 0.808953680 0.777403700 0.891132320 O9 O 1.088753910 0.963961870 0.666134450 O10 O 0.774870610 0.841130820 0.654476800 C1 C 0.675159780 1.261245380 0.779267460 C2 C 0.454303030 1.244594250 0.812894980 C3 C 0.488463150 1.192119030 0.899942010 C4 C 0.637707240 1.047935760 0.908822520 C5 C 0.856438950 1.063535470 0.870917130 C6 C 0.831093990 1.119721310 0.783880650 C7 C 0.792966940 1.295904080 0.905671820 C8 C 0.889242520 1.394415700 0.949789930 C9 C 0.185532790 1.412204740 0.741411700 C10 C 0.057184180 1.558453470 0.740832960 C11 C 0.630259120 0.824584490 0.864857920 C12 C 0.492484550 0.749307500 0.820663480 C13 C 0.738852750 1.098417190 0.587149640 C14 C 0.515395500 1.146862490 0.585713700 C15 C 0.426585970 1.251712490 0.528500990 C16 C 0.557146530 1.306755020 0.472229940 C17 C 0.781278200 1.255470160 0.475123770 C18 C 0.873836370 1.152037160 0.532559080 C19 C 0.459098170 1.418634700 0.409431980 H1 H 0.659334960 1.310486620 0.719124360 H2 H 0.388802570 1.171432680 0.781112800 H3 H 0.333794760 1.191298480 0.929106750 H4 H 0.666259990 1.013253680 0.971210910 H5 H 0.975932130 0.967451100 0.878857070 H6 H 0.988848750 1.129932540 0.759968190 H7 H 0.778949900 1.495210580 0.945482950 H8 H 1.044843270 1.404381210 0.923816100 H9 H 0.911995510 1.353747360 1.011433540 H10 H 0.163998720 1.629849270 0.722258560 H11 H -0.001563140 1.580957390 0.799703900 H12 H -0.076638730 1.573774320 0.698974300 H13 H 0.567960220 0.639646220 0.823679730 H14 H 0.484394410 0.791663170 0.758913520 H15 H 0.328402830 0.764609660 0.844281580 H16 H 0.412499290 1.107462440 0.629636270 H17 H 0.253681220 1.292835390 0.529107690 H18 H 0.884955350 1.297907010 0.432338210 H19 H 1.047394830 1.113890370 0.535908260 H20 H 0.555610150 1.499044170 0.400736620 H21 H 0.294386420 1.467766190 0.424631420 H22 H 0.451709710 1.375196040 0.352802780 #END data_NPL2016_Tm_NUDGEZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3668 _cell_length_b 35.0367 _cell_length_c 6.2412 _cell_angle_alpha 90.0 _cell_angle_beta 91.0692 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.034893570 0.895673670 0.301506700 O1 O 0.397603480 0.798868420 0.192062980 O2 O 0.529179000 0.793157040 0.509302550 O3 O 0.526648110 0.850698270 0.323157070 O4 O 0.158585190 0.801304730 0.657637290 O5 O 0.149344360 0.867410820 0.426068420 O6 O 0.540642570 0.858215850 0.773848990 O7 O 0.443824930 0.915183380 0.857517070 O8 O -0.095042600 0.890841680 0.421022060 O9 O 0.041156600 0.888569900 0.072461690 O10 O 0.000383070 0.773531510 0.430216880 C1 C 0.274248900 0.791099820 0.521674060 C2 C 0.411220880 0.804162290 0.638400850 C3 C 0.269916500 0.810099380 0.298938280 C4 C 0.523218320 0.810429610 0.304800160 C5 C 0.407848370 0.865119590 0.440360830 C6 C 0.272657050 0.853628170 0.315781630 C7 C 0.650729130 0.797709000 0.180657690 C8 C 0.409977390 0.847562640 0.664962580 C9 C 0.115385370 0.940337300 0.364111870 C10 C 0.691755240 0.902715570 0.946028650 C11 C -0.085557670 0.808960490 0.733411660 C12 C 0.211245950 0.956079850 0.221218330 C13 C 0.544760250 0.893811370 0.858040130 C14 C 0.177976400 0.987170340 0.628408250 C15 C 0.289837390 0.987958300 0.284404000 C16 C 0.275260680 1.003754420 0.488459040 C17 C 0.098259350 0.955455060 0.568430090 C18 C 0.360890220 1.038172850 0.556806440 C19 C 0.024078150 0.792126990 0.588990990 H1 H 0.276702140 0.760234370 0.498948120 H2 H 0.425498220 0.789891870 0.792237630 H3 H 0.179938690 0.800080080 0.202507190 H4 H 0.419761520 0.895982030 0.446788910 H5 H 0.275537270 0.865448260 0.154422060 H6 H 0.747555520 0.806028350 0.267941150 H7 H 0.647782000 0.811199510 0.023447040 H8 H 0.647510390 0.766801670 0.162767210 H9 H 0.318122630 0.857030090 0.754844750 H10 H 0.701236950 0.933300010 0.972811680 H11 H 0.772387730 0.892840830 0.835126510 H12 H 0.708996730 0.887661150 1.097725620 H13 H -0.182071910 0.791669260 0.725704510 H14 H -0.110663030 0.837570110 0.673387510 H15 H -0.044921190 0.811344660 0.897548870 H16 H 0.222839550 0.943728200 0.063571720 H17 H 0.166423210 0.998911850 0.787784670 H18 H 0.364434970 1.000526500 0.173980080 H19 H 0.024573040 0.942322790 0.677636590 H20 H 0.295913420 1.064093240 0.545490530 H21 H 0.453610370 1.042171520 0.455940080 H22 H 0.398201500 1.035442750 0.722930250 #END data_NPL2016_Tm_NUJTUI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.8534 _cell_length_b 9.5001 _cell_length_c 13.4879 _cell_angle_alpha 92.9417 _cell_angle_beta 101.8809 _cell_angle_gamma 118.3159 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.404190260 0.099780910 0.106649480 S2 S 0.011146360 -0.493300360 -0.162996740 O1 O 0.387128480 -0.203486110 0.408462670 O2 O 0.104396230 0.053023570 0.156920150 O3 O 0.180745800 -0.351585530 -0.324252720 O4 O 0.458093520 -0.631659900 -0.091540940 C1 C 0.321874790 -0.145107450 0.351617050 C2 C 0.174839640 -0.148132680 0.365341230 C3 C 0.110480790 -0.217914240 0.444894240 C4 C -0.027692190 -0.222073720 0.457671100 C5 C -0.102243090 -0.156734190 0.391058670 C6 C -0.038622590 -0.087208550 0.311691600 C7 C 0.100218300 -0.082593930 0.298620920 C8 C 0.167769940 -0.006651340 0.213801840 C9 C 0.314884000 -0.007264910 0.200806540 C10 C 0.388094280 -0.070703940 0.265177200 C11 C 0.536913490 -0.071740610 0.257069180 C12 C 0.243353820 -0.011803620 -0.012158040 C13 C 0.201613780 -0.188574010 -0.035680670 C14 C 0.074701510 -0.275899540 -0.137381930 C15 C 0.187971020 -0.485993540 -0.181327690 C16 C 0.244407600 -0.414880270 -0.271276640 C17 C 0.382506040 -0.422983070 -0.293682620 C18 C 0.439923950 -0.355906570 -0.375988050 C19 C 0.568176550 -0.363556110 -0.398098540 C20 C 0.639858110 -0.437934530 -0.338083540 C21 C 0.583245360 -0.504700140 -0.255967410 C22 C 0.454346340 -0.497498910 -0.233557100 C23 C 0.395094990 -0.568274690 -0.145289430 C24 C 0.256854050 -0.558571190 -0.122490070 C25 C 0.202084310 -0.634574190 -0.033326740 H1 H 0.170519140 -0.267834820 0.495345210 H2 H -0.077613820 -0.276124030 0.519489840 H3 H -0.209907920 -0.160076470 0.401273510 H4 H -0.093924180 -0.035489710 0.259149910 H5 H 0.543516130 -0.078185430 0.177486390 H6 H 0.541687050 -0.172232910 0.289763500 H7 H 0.642741860 0.040236270 0.301165690 H8 H 0.140848460 0.000075650 -0.005720910 H9 H 0.292001880 0.055075170 -0.071444870 H10 H 0.158457660 -0.251239890 0.026460100 H11 H 0.309212010 -0.194111070 -0.038275560 H12 H 0.113666180 -0.222558830 -0.202825190 H13 H -0.035291900 -0.275007740 -0.135707050 H14 H 0.382160660 -0.299118110 -0.421361050 H15 H 0.612518650 -0.311736520 -0.462129270 H16 H 0.739827700 -0.443679140 -0.355553940 H17 H 0.636733610 -0.562855500 -0.208176300 H18 H 0.170886560 -0.560516480 0.011235150 H19 H 0.294713360 -0.651258040 0.014847550 H20 H 0.094860670 -0.754007190 -0.060366730 #END data_NPL2016_Tm_NUJTUI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.8877 _cell_length_b 8.3812 _cell_length_c 18.4258 _cell_angle_alpha 90.0 _cell_angle_beta 105.1971 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.326257300 1.281501190 0.070346580 S2 S 0.186787250 1.350387730 0.227017930 O1 O 0.329153340 1.886087410 0.044963140 O2 O 0.399547250 1.374882440 0.211347440 O3 O 0.140271770 1.061388180 0.142507910 O4 O 0.074714010 1.597342900 -0.006442350 C1 C 0.345643560 1.769988030 0.082909470 C2 C 0.383790130 1.787988490 0.154314610 C3 C 0.401446840 1.939636550 0.177828910 C4 C 0.436978030 1.957503670 0.244703600 C5 C 0.455001510 1.824126470 0.288436120 C6 C 0.437482860 1.672888000 0.265307770 C7 C 0.401846560 1.654338910 0.198143570 C8 C 0.383520160 1.491719310 0.173836720 C9 C 0.344501820 1.477505720 0.102390170 C10 C 0.327224370 1.605998990 0.058841830 C11 C 0.289077540 1.595981460 -0.014024140 C12 C 0.303269730 1.205215670 0.147973730 C13 C 0.264986390 1.312860240 0.165650400 C14 C 0.235888920 1.226097560 0.211675280 C15 C 0.144958450 1.343963610 0.136828210 C16 C 0.125750290 1.183190720 0.107985510 C17 C 0.088249040 1.176394950 0.035149030 C18 C 0.070508650 1.028376940 0.005850600 C19 C 0.035149500 1.020464610 -0.061729280 C20 C 0.017332830 1.160148640 -0.100373180 C21 C 0.034894170 1.307797110 -0.071436240 C22 C 0.070396630 1.316252830 -0.003603910 C23 C 0.089385320 1.474022790 0.026839270 C24 C 0.127892120 1.480181110 0.099287760 C25 C 0.144999310 1.644940670 0.123941680 H1 H 0.386828870 2.041035670 0.142944030 H2 H 0.450718720 2.075245050 0.262909220 H3 H 0.482731600 1.838463800 0.340520910 H4 H 0.450858200 1.567582030 0.298122380 H5 H 0.302892360 1.538498120 -0.057369150 H6 H 0.276633270 1.715025670 -0.033186350 H7 H 0.259209370 1.522665090 -0.007443920 H8 H 0.288010750 1.089670520 0.126798530 H9 H 0.333426130 1.185451820 0.196761870 H10 H 0.240603560 1.352880710 0.112816800 H11 H 0.281439470 1.419910690 0.195320080 H12 H 0.257673820 1.198940240 0.268339220 H13 H 0.220488760 1.114927560 0.185786950 H14 H 0.084809850 0.921918090 0.036961280 H15 H 0.021354140 0.905535320 -0.084416020 H16 H -0.010250080 1.153465370 -0.153028830 H17 H 0.021762050 1.417887370 -0.100249760 H18 H 0.176016450 1.642325280 0.172381400 H19 H 0.116334200 1.712485480 0.138668020 H20 H 0.153254270 1.709127540 0.077301220 #END data_NPL2016_Tm_OBIDOS # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.604 _cell_length_b 10.2465 _cell_length_c 15.323 _cell_angle_alpha 83.5161 _cell_angle_beta 81.6809 _cell_angle_gamma 84.255 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.013094640 0.844669170 0.166751880 Cl2 Cl 0.401297700 0.855335350 0.121280820 Cl3 Cl 0.161974060 1.095992880 0.103407680 C1 C 0.196860830 0.943651200 0.167212730 C2 C 0.212095250 0.966411750 0.265627260 C3 C 0.297477260 0.840613970 0.402085040 C4 C 0.253002810 0.938407000 0.459797330 C5 C 0.316492210 0.918028600 0.541117520 C6 C 0.419453620 0.805055160 0.567965590 C7 C 0.459925900 0.707819840 0.510076850 C8 C 0.400010970 0.725284940 0.427715590 O1 O 0.204487780 1.075793030 0.287970400 O2 O 0.167484680 1.115520350 0.580787060 O3 O 0.338411560 1.007458850 0.670868810 N1 N 0.236506580 0.851414150 0.318517460 N2 N 0.270537530 1.022190390 0.602391630 H1 H 0.247059070 0.766013360 0.290408010 H2 H 0.173614140 1.028050830 0.442270980 H3 H 0.465189930 0.795261960 0.632087700 H4 H 0.539478400 0.618211990 0.528947110 H5 H 0.433886180 0.649607730 0.382551000 Cl4 Cl 0.070897460 0.329113770 0.423671990 Cl5 Cl -0.095397670 0.352599890 0.260235430 Cl6 Cl -0.087034190 0.584954280 0.353665330 C9 C 0.031862470 0.435876500 0.324575180 C10 C 0.219073600 0.463579380 0.270331050 C11 C 0.463439450 0.350896430 0.173545220 C12 C 0.533390760 0.464012450 0.127852560 C13 C 0.685077970 0.447748940 0.066560290 C14 C 0.768944260 0.325629720 0.047703120 C15 C 0.698231100 0.214185050 0.094507400 C16 C 0.547028900 0.226383360 0.156795820 O4 O 0.270594020 0.572111590 0.261820760 O5 O 0.718677470 0.671486790 0.049776650 O6 O 0.853206030 0.553808080 -0.053415860 N3 N 0.306040460 0.355149140 0.234701650 N4 N 0.757267200 0.567553660 0.016786290 H6 H 0.249971380 0.268864250 0.250049180 H7 H 0.475206240 0.561468630 0.140501140 H8 H 0.884946210 0.319694540 -0.001964220 H9 H 0.761088590 0.117173470 0.082365620 H10 H 0.492775660 0.138846110 0.192872380 #END data_NPL2016_Tm_OBIDOS01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.412 _cell_length_b 10.349 _cell_length_c 20.4484 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859932260 0.908685780 0.292133370 C2 C 0.749196130 0.941683860 0.334978700 C3 C 0.590550740 0.831190510 0.395671450 C4 C 0.567310430 0.716864240 0.429911230 C5 C 0.469012160 0.706870210 0.469657480 C6 C 0.393087210 0.811040050 0.476721820 C7 C 0.418667830 0.923506270 0.442633850 C8 C 0.515342160 0.936750690 0.402050650 Cl1 Cl 0.817933830 0.804634700 0.225145150 Cl2 Cl 0.923173540 1.051927400 0.261386530 Cl3 Cl 0.964718730 0.824592010 0.343187320 N1 N 0.338141730 1.035255440 0.449145820 N2 N 0.690924870 0.834147260 0.355461410 O1 O 0.722581630 1.051903090 0.346217950 O2 O 0.355267170 1.128378060 0.413721950 O3 O 0.259348070 1.026504740 0.489438100 H1 H 0.626792140 0.635634220 0.425301840 H2 H 0.451994610 0.617619420 0.495588990 H3 H 0.316474000 0.807076870 0.507643660 H4 H 0.531186890 1.026661000 0.377032770 H5 H 0.725725920 0.747026330 0.344783340 #END data_NPL2016_Tm_OCRSOL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,2/3+z 3 -x+y,-x,1/3+z _cell_length_a 16.8765 _cell_length_b 16.8765 _cell_length_c 5.8795 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111353460 0.166355850 0.493780100 C2 C 0.114099610 0.236929680 0.361733980 C3 C 0.178850530 0.326610580 0.417951090 C4 C 0.239456560 0.346787190 0.598828360 C5 C 0.235593290 0.275821760 0.727383050 C6 C 0.171483770 0.185498480 0.674865790 C7 C 0.048320110 0.214108740 0.167215010 O1 O 0.047033140 0.078677960 0.435291740 H1 H 0.181721840 0.381820590 0.317078640 H2 H 0.289089450 0.417229920 0.638380820 H3 H 0.282147460 0.290166980 0.868522710 H4 H 0.168068020 0.129708950 0.774733130 H5 H 0.054020500 0.037616490 0.536053190 H6 H 0.054657580 0.168672920 0.045217220 H7 H 0.060643710 0.276038740 0.078472180 H8 H -0.022554890 0.178136460 0.227037670 C8 C 0.498164870 0.228643150 0.135107520 C9 C 0.432196890 0.230534320 0.276618720 C10 C 0.340517460 0.168504710 0.231588190 C11 C 0.313989880 0.106140480 0.052574840 C12 C 0.380467680 0.105398180 -0.085485850 C13 C 0.472660450 0.166699600 -0.044231290 C14 C 0.461825060 0.298138400 0.469050630 O2 O 0.587920700 0.290350860 0.182646170 H9 H 0.288823110 0.169209330 0.339897990 H10 H 0.242135160 0.058711720 0.021831460 H11 H 0.361167750 0.057410940 -0.225338610 H12 H 0.524965810 0.166514540 -0.151572130 H13 H 0.625385760 0.280231520 0.076449380 H14 H 0.402910270 0.288717630 0.567461340 H15 H 0.498446600 0.368508580 0.405754160 H16 H 0.508805400 0.290644600 0.583254730 C15 C 0.416986330 0.835865740 0.544615160 C16 C 0.408147010 0.893243020 0.386546200 C17 C 0.467466070 0.987138280 0.406242230 C18 C 0.533939950 1.024005600 0.576071740 C19 C 0.541609750 0.965913780 0.730753210 C20 C 0.483061220 0.871742800 0.715122660 C21 C 0.336231010 0.852483240 0.204153440 O3 O 0.357798320 0.743689180 0.522031220 H17 H 0.461316640 1.032265610 0.285103200 H18 H 0.579144240 1.097326280 0.586963410 H19 H 0.592851640 0.993308080 0.863862460 H20 H 0.488584740 0.825964810 0.835722550 H21 H 0.374429520 0.713034050 0.634251760 H22 H 0.346261590 0.805178110 0.097222170 H23 H 0.337995410 0.905888020 0.096017190 H24 H 0.267799130 0.813081360 0.277942850 #END data_NPL2016_Tm_OCRSOL02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.1333 _cell_length_b 4.8437 _cell_length_c 20.2274 _cell_angle_alpha 90.0 _cell_angle_beta 93.6952 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.479472260 0.491175380 0.825074510 C2 C 0.496478880 0.614144200 0.887954690 C3 C 0.670924250 0.535454690 0.931485450 C4 C 0.822519990 0.338028590 0.914206500 C5 C 0.801433280 0.216735830 0.851815850 C6 C 0.630042540 0.293986040 0.807131290 C7 C 0.330455580 0.824675920 0.906344930 O1 O 0.307578550 0.572347690 0.782382150 H1 H 0.686749880 0.629949510 0.980189930 H2 H 0.955792160 0.280029450 0.949200890 H3 H 0.917987760 0.063117200 0.837565910 H4 H 0.613706030 0.203276320 0.757975900 H5 H 0.268370130 0.418877900 0.753844940 H6 H 0.309727770 0.986047170 0.868731110 H7 H 0.378561980 0.920356020 0.953899070 H8 H 0.169766170 0.729457730 0.909881100 #END data_NPL2016_Tm_ODAJIM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9011 _cell_length_b 7.8838 _cell_length_c 14.3439 _cell_angle_alpha 93.4597 _cell_angle_beta 70.6928 _cell_angle_gamma 94.0609 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.148454320 0.472972000 0.609761860 O2 O -0.162609460 0.460974860 0.956541620 O3 O -0.240979990 0.785035710 0.962304940 O4 O -0.152354550 0.957963010 0.790686930 O5 O 0.017095750 0.956400580 0.597806150 O6 O 0.220466610 0.805508810 0.434448670 O7 O 0.640287260 0.138604280 0.212502860 C1 C 0.208689700 0.552360350 0.521288440 C2 C 0.160538730 0.714207210 0.517305690 C3 C 0.054870460 0.807057140 0.605205390 C4 C -0.102971960 0.797793730 0.786937950 C5 C -0.150916510 0.708543120 0.873328400 C6 C -0.103579130 0.537852200 0.869035170 C7 C -0.002976250 0.458604620 0.780220820 C8 C 0.046983890 0.551101310 0.694923680 C9 C -0.004023000 0.717606780 0.695506780 C10 C -0.113521170 0.291750420 0.959579710 C11 C -0.432086940 0.773847410 0.986176310 C12 C 0.320259140 0.444618940 0.441365510 C13 C 0.361416760 0.283459640 0.461425950 C14 C 0.466966910 0.177402450 0.387353850 C15 C 0.534060990 0.230802820 0.290122690 C16 C 0.494622980 0.391552180 0.269003510 C17 C 0.390041500 0.496796910 0.342969290 C18 C 0.667489830 -0.032672840 0.227344640 H1 H -0.104390040 0.997101550 0.722337130 H2 H 0.147795840 0.904460690 0.448474530 H3 H 0.037502950 0.329663690 0.775534600 H4 H -0.170786780 0.257962790 1.036573560 H5 H 0.032565830 0.284726250 0.935616110 H6 H -0.168768770 0.203487180 0.913728960 H7 H -0.486430510 0.835858130 1.059029300 H8 H -0.482957890 0.640768040 0.988979940 H9 H -0.472019020 0.839781460 0.932417430 H10 H 0.310193830 0.240568920 0.536260280 H11 H 0.495775200 0.054340110 0.406094100 H12 H 0.548359190 0.431197460 0.193379590 H13 H 0.361513980 0.620256770 0.325157320 H14 H 0.749221150 -0.083470320 0.155591910 H15 H 0.539742490 -0.107604580 0.252902940 H16 H 0.739464020 -0.039617060 0.280344000 #END data_NPL2016_Tm_ODAJIM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 1/4+y,1/4-x,1/4+z 4 -x,1/2-y,+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 3/4+y,3/4-x,3/4+z 8 1/2-x,-y,1/2+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 3/4-y,3/4+x,3/4-z 12 +x,1/2+y,-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/4-y,1/4+x,1/4-z 16 1/2+x,+y,1/2-z _cell_length_a 17.6701 _cell_length_b 17.6701 _cell_length_c 21.1128 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.385619030 0.495152160 0.032630090 O2 O 0.318324470 0.323846140 0.197698560 O3 O 0.394327870 0.408101730 0.283522170 O4 O 0.471670460 0.533036510 0.245783520 O5 O 0.505013170 0.627968360 0.152623380 O6 O 0.510796750 0.657868480 0.030814800 O7 O 0.371660400 0.605151080 -0.250431730 C1 C 0.423608220 0.557069880 0.009604890 C2 C 0.468275740 0.598215400 0.049639480 C3 C 0.468977680 0.583837840 0.117206550 C4 C 0.432644470 0.493437380 0.202693090 C5 C 0.393753410 0.428594520 0.221179160 C6 C 0.354024990 0.386052670 0.175145200 C7 C 0.351583260 0.408335380 0.111749300 C8 C 0.389753770 0.473889110 0.094393470 C9 C 0.430177140 0.517181050 0.138363240 C10 C 0.274177150 0.279763180 0.155095820 C11 C 0.436905490 0.341422270 0.298057390 C12 C 0.410444280 0.568883180 -0.057942900 C13 C 0.373741280 0.513151040 -0.093855150 C14 C 0.359987300 0.522836240 -0.158131320 C15 C 0.383234520 0.589338940 -0.188245540 C16 C 0.419826930 0.645549950 -0.152942230 C17 C 0.433454470 0.635595980 -0.089066180 C18 C 0.343656940 0.546619110 -0.290236620 H1 H 0.492319000 0.577610340 0.223682240 H2 H 0.527875630 0.681980060 0.069808440 H3 H 0.320851680 0.377078310 0.076190670 H4 H 0.251563070 0.233339510 0.183151460 H5 H 0.308891510 0.256934350 0.116632780 H6 H 0.227578840 0.312996670 0.135303400 H7 H 0.433593980 0.334611060 0.349256560 H8 H 0.496157330 0.348445110 0.284045500 H9 H 0.412885290 0.291695450 0.274839880 H10 H 0.355517790 0.461493730 -0.071076650 H11 H 0.331607080 0.478415420 -0.184120160 H12 H 0.437182030 0.696802180 -0.176997680 H13 H 0.462194660 0.679327170 -0.062751680 H14 H 0.340605900 0.570916760 -0.337526620 H15 H 0.286940860 0.528519990 -0.275793520 H16 H 0.381741620 0.497733260 -0.290441600 #END data_NPL2016_Tm_ODASAO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.2411 _cell_length_b 13.2578 _cell_length_c 20.4654 _cell_angle_alpha 90.0 _cell_angle_beta 92.6366 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.237656600 0.527725140 0.201588990 S1 S 0.434314420 0.507138940 0.269194430 O1 O 0.339759960 0.414454720 0.297469620 O2 O 0.694298840 0.518780830 0.248520630 O3 O 0.261305500 0.953608520 0.057569730 O4 O 0.604885650 0.883451430 0.014159220 C1 C 0.160121180 0.862514270 0.439842130 C2 C 0.233487770 0.773215000 0.399241190 C3 C 0.435052350 0.779974810 0.356977400 C4 C 0.501150960 0.698714920 0.318336580 C5 C 0.363158200 0.609364100 0.322234860 C6 C 0.162574890 0.600042640 0.364136260 C7 C 0.099741480 0.682097220 0.402451120 C8 C 0.279458200 0.615343630 0.163467520 C9 C 0.123673640 0.700248580 0.168888750 C10 C 0.167110460 0.785597640 0.131760830 C11 C 0.371062160 0.787403530 0.090099180 C12 C 0.529190490 0.702897650 0.085743120 C13 C 0.483520720 0.616902760 0.121895900 C14 C 0.428769850 0.877058770 0.049941330 H1 H 0.054775240 0.518162830 0.214529870 H2 H 0.314616150 1.009470460 0.031029890 H3 H 0.068092770 0.838797130 0.484078920 H4 H 0.025673770 0.911253680 0.412113450 H5 H 0.326680400 0.908201750 0.454218990 H6 H 0.542441610 0.849652350 0.354423860 H7 H 0.658371960 0.703509170 0.286029180 H8 H 0.062316900 0.528965240 0.367504520 H9 H -0.054233080 0.675104900 0.435777840 H10 H -0.029869040 0.699141420 0.202607330 H11 H 0.046407350 0.851292010 0.135479990 H12 H 0.686172080 0.705962690 0.053245980 H13 H 0.603908020 0.550994390 0.119074810 #END data_NPL2016_Tm_ODASAO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.1512 _cell_length_b 7.115 _cell_length_c 20.3689 _cell_angle_alpha 82.2073 _cell_angle_beta 83.3038 _cell_angle_gamma 73.7115 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068038190 0.802284660 0.338344340 C2 C -0.146116800 0.973439310 0.331464650 C3 C -0.159683590 1.129593590 0.366900660 C4 C 0.043491790 1.117507830 0.408378360 C5 C 0.257230950 0.945928750 0.415201700 C6 C 0.268137410 0.787923880 0.380855270 C7 C 0.017780600 1.287917420 0.445776330 C8 C 0.135327800 0.800284260 0.174358070 C9 C -0.043030520 0.770437760 0.133015460 C10 C -0.175303720 0.928012050 0.090005310 C11 C -0.133485130 1.114657270 0.088174940 C12 C 0.047904430 1.139820310 0.130175310 C13 C 0.182747770 0.984148930 0.173343110 C14 C -0.281643510 1.285744210 0.042436940 N1 N 0.080341780 0.637913120 0.304112080 O1 O 0.546343220 0.633519910 0.247928160 O2 O 0.272010780 0.420023650 0.213000480 O3 O 0.240891680 1.270452810 0.477706880 O4 O -0.177685480 1.429083580 0.447880690 S1 S 0.292252930 0.603409100 0.233276210 H1 H -0.299569390 0.983377770 0.298031380 H2 H -0.324852490 1.262741570 0.362847080 H3 H 0.412206610 0.936677650 0.447941120 H4 H 0.430742040 0.653672650 0.385700900 H5 H -0.072089680 0.625226770 0.133835620 H6 H -0.312011960 0.905394890 0.057046950 H7 H 0.084942300 1.283031060 0.128845860 H8 H 0.325605790 1.002988070 0.205183720 H9 H -0.355395040 1.235743060 0.001646110 H10 H -0.150774650 1.379584810 0.021279940 H11 H -0.457404540 1.377592060 0.069454300 H12 H 0.207013930 1.382846540 0.502489090 H13 H -0.103103220 0.622948120 0.296107340 #END data_NPL2016_Tm_ODEFOT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.5774 _cell_length_b 11.263 _cell_length_c 15.9221 _cell_angle_alpha 72.3079 _cell_angle_beta 75.5131 _cell_angle_gamma 78.5935 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841521320 0.824330510 0.717140190 C2 C 0.555573070 0.871234110 0.711363750 C3 C 0.585982990 0.801274860 0.639533440 C4 C 0.753858910 0.811484610 0.582043310 C5 C 0.790717960 0.805439130 0.493477860 C6 C 0.949972010 0.812587760 0.444160710 C7 C 1.072573510 0.823750400 0.482534670 C8 C 1.038396090 0.827343360 0.572548050 C9 C 0.876521740 0.823698490 0.622134050 C10 C 0.400663710 0.847519190 0.781251510 O1 O 0.947498670 0.816884660 0.758186630 O2 O 0.685992040 0.832421590 0.761526340 O3 O 1.160761380 0.834115970 0.608369830 H1 H 0.555937160 0.972080400 0.678916510 H2 H 0.493843500 0.838776100 0.598263910 H3 H 0.572328700 0.701995110 0.672560230 H4 H 0.696318140 0.795921580 0.462617030 H5 H 0.978307320 0.808891930 0.374644440 H6 H 1.196462750 0.827990360 0.445218570 H7 H 1.114523000 0.829251990 0.672447930 H8 H 0.401622430 0.747020120 0.814004300 H9 H 0.295192930 0.881267110 0.749514300 H10 H 0.389114360 0.896352590 0.832526160 C11 C 0.412064340 0.439970310 0.307980220 C12 C 0.124483630 0.489174950 0.308286330 C13 C 0.148754390 0.420281470 0.236434510 C14 C 0.310963980 0.438546670 0.173888790 C15 C 0.337757360 0.446807780 0.082964790 C16 C 0.493051400 0.461691680 0.029596140 C17 C 0.621201910 0.466823730 0.066112450 C18 C 0.596817170 0.457194690 0.158191000 C19 C 0.438939180 0.446224320 0.211969740 C20 C -0.029171330 0.468468100 0.379617840 O4 O 0.522705740 0.429060280 0.346592660 O5 O 0.258662420 0.446721090 0.355770780 O6 O 0.724151670 0.459748850 0.191675160 H11 H 0.127308240 0.589821020 0.275818960 H12 H 0.050306020 0.454832360 0.199315040 H13 H 0.142772230 0.319943980 0.269265170 H14 H 0.239093640 0.441574660 0.053551630 H15 H 0.513754840 0.468970480 -0.041703420 H16 H 0.742034120 0.476902870 0.025528630 H17 H 0.683571780 0.448637680 0.256916760 H18 H -0.031132840 0.368339630 0.412983660 H19 H -0.135736220 0.504429340 0.348997380 H20 H -0.035901060 0.517200370 0.430331430 C21 C 0.943119610 0.144631570 0.872305530 C22 C 0.654210910 0.192833460 0.875489310 C23 C 0.675874970 0.128951560 0.801052110 C24 C 0.839093280 0.144184540 0.738964390 C25 C 0.865763210 0.148217050 0.648720380 C26 C 1.021564530 0.159238450 0.595247620 C27 C 1.150531310 0.164724860 0.631001620 C28 C 1.126456150 0.159030100 0.722404090 C29 C 0.968270040 0.150962680 0.776425550 C30 C 0.503517520 0.166797950 0.948302570 O7 O 1.054743190 0.134211790 0.910129110 O8 O 0.790621870 0.148990010 0.921233520 O9 O 1.254621650 0.161586300 0.755214090 H21 H 0.654483370 0.294271120 0.845802820 H22 H 0.578066820 0.168355260 0.763818770 H23 H 0.665557610 0.028682860 0.831606040 H24 H 0.766306300 0.143088220 0.619865000 H25 H 1.042044820 0.163182630 0.524502290 H26 H 1.271756470 0.172033080 0.590364550 H27 H 1.214331020 0.151342650 0.820424200 H28 H 0.503742110 0.065666210 0.977948280 H29 H 0.394609260 0.204621370 0.919977980 H30 H 0.499153980 0.210567360 1.001413190 C31 C 0.344889150 0.483633450 0.757775330 C32 C 0.453713140 0.428393450 0.616259930 C33 C 0.304538470 0.504518340 0.581427090 C34 C 0.157243420 0.496990200 0.656788340 C35 C 0.003000390 0.496914770 0.644490470 C36 C -0.128770100 0.492080710 0.717462020 C37 C -0.108184340 0.487533420 0.801913770 C38 C 0.047135420 0.486422050 0.815812990 C39 C 0.181328240 0.488894190 0.742676750 C40 C 0.611691270 0.445713840 0.547959890 O10 O 0.369726900 0.493476210 0.827539080 O11 O 0.473559370 0.467699150 0.691892720 O12 O 0.062726510 0.482865610 0.898132210 H31 H 0.436958090 0.328877190 0.641921460 H32 H 0.285595510 0.470139370 0.528014590 H33 H 0.326708490 0.602712740 0.551579480 H34 H -0.015379380 0.501677160 0.578592780 H35 H -0.249498890 0.492271000 0.707746460 H36 H -0.209600800 0.484955570 0.858510280 H37 H 0.177831950 0.489675970 0.893009530 H38 H 0.628163800 0.545016440 0.523923680 H39 H 0.610963170 0.412159170 0.490486640 H40 H 0.714179600 0.393150770 0.578322730 C41 C 0.858683310 0.135905480 0.334873950 C42 C 0.973817150 0.079345280 0.194533690 C43 C 0.812118360 0.129076300 0.165193760 C44 C 0.672916010 0.109682470 0.245090060 C45 C 0.521969210 0.090022010 0.239306300 C46 C 0.396931340 0.074902150 0.315904590 C47 C 0.420397380 0.080669560 0.397393880 C48 C 0.571497840 0.102315740 0.404234880 C49 C 0.700012690 0.113827100 0.327674080 C50 C 1.120512280 0.113042110 0.120356600 O13 O 0.881600120 0.157583410 0.401233330 O14 O 0.984915780 0.132264000 0.265460480 O15 O 0.588754660 0.110659910 0.483417130 H41 H 0.981567950 -0.022707890 0.223352940 H42 H 0.801274640 0.082195360 0.116471750 H43 H 0.810123900 0.229699140 0.130851450 H44 H 0.501254380 0.086311190 0.175811380 H45 H 0.279167470 0.058708630 0.311437680 H46 H 0.323898540 0.070426700 0.456738960 H47 H 0.700153270 0.130258300 0.473593190 H48 H 1.113033710 0.214950390 0.092830220 H49 H 1.126404330 0.070721450 0.066123790 H50 H 1.231846930 0.078849710 0.146518370 C51 C 0.816345270 0.771537030 0.184269180 C52 C 0.925874540 0.730886490 0.038143460 C53 C 0.773283770 0.804182120 0.005703910 C54 C 0.627411710 0.793187880 0.082009760 C55 C 0.472124060 0.798527900 0.068975400 C56 C 0.340753230 0.791244850 0.142236270 C57 C 0.362633110 0.779179960 0.227802670 C58 C 0.518751210 0.773311280 0.242369420 C59 C 0.652584370 0.778923480 0.168730630 C60 C 1.081532570 0.756308550 -0.030807710 O16 O 0.841962590 0.773364120 0.255986320 O17 O 0.944285790 0.764775190 0.116167980 O18 O 0.535396920 0.762847680 0.325745190 H51 H 0.914815940 0.630271330 0.060156650 H52 H 0.754691600 0.769857860 -0.047815660 H53 H 0.791031080 0.903391130 -0.023586230 H54 H 0.452814550 0.808789940 0.002291960 H55 H 0.219345440 0.795423030 0.131904050 H56 H 0.261643630 0.774414920 0.284760390 H57 H 0.651026420 0.766902340 0.321564600 H58 H 1.098496050 0.854707860 -0.045682530 H59 H 1.077246920 0.735870750 -0.092960830 H60 H 1.185829950 0.697906040 -0.004882610 #END data_NPL2016_Tm_ODEFOT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 15.737 _cell_length_b 7.6507 _cell_length_c 7.8878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.583667240 0.399648210 0.527656390 O2 O 0.624841470 0.133010170 0.460650980 O3 O 0.780957850 0.032240560 0.504035970 C1 C 0.645195170 0.279297230 0.507859340 C2 C 0.733600390 0.329952640 0.542116310 C3 C 0.797604570 0.199834050 0.539250990 C4 C 0.881875170 0.247849480 0.572579140 C5 C 0.901847380 0.420990990 0.604015260 C6 C 0.839235760 0.550900690 0.603182790 C7 C 0.755401320 0.505655280 0.572557470 C8 C 0.684972580 0.638596730 0.565002400 C9 C 0.601721590 0.557907090 0.623595260 C10 C 0.525033300 0.675272530 0.601262610 H1 H 0.719588460 0.025514870 0.479405570 H2 H 0.930006380 0.146807090 0.571024060 H3 H 0.967353770 0.456483120 0.629018030 H4 H 0.856031030 0.686093650 0.626655100 H5 H 0.677442750 0.685887860 0.434533930 H6 H 0.699920980 0.751696810 0.644127290 H7 H 0.607978130 0.518459220 0.756607730 H8 H 0.467876100 0.611107070 0.648685450 H9 H 0.515850890 0.706439650 0.467389720 H10 H 0.534059670 0.796951510 0.671552300 #END data_NPL2016_Tm_OGILIA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.618 _cell_length_b 6.3372 _cell_length_c 17.3564 _cell_angle_alpha 90.0 _cell_angle_beta 89.0784 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.058418000 0.590454780 0.124060610 O2 O 0.341746480 1.426361720 0.248262620 O3 O 0.482459810 1.434937680 0.138754030 N1 N 0.130454610 0.766445450 0.135845640 N2 N 0.377816720 1.354175880 0.184427280 C1 C 0.148514430 0.841285410 0.208392150 C2 C 0.227660430 1.034050000 0.222313150 C3 C 0.292588150 1.156059500 0.162753350 C4 C 0.277272930 1.086228850 0.084984130 C5 C 0.333929200 1.197744240 0.018177860 C6 C 0.307997990 1.115991380 -0.054145590 C7 C 0.225380570 0.919442320 -0.064275890 C8 C 0.168174680 0.806385420 -0.001162370 C9 C 0.193117010 0.888437830 0.072965080 H1 H 0.097106000 0.738147000 0.252768750 H2 H 0.238543560 1.089733060 0.280853150 H3 H 0.398802320 1.347339300 0.025195770 H4 H 0.352400050 1.204889150 -0.104088280 H5 H 0.206554400 0.857459480 -0.121695270 H6 H 0.103525730 0.655354740 -0.005763510 #END data_NPL2016_Tm_OGILIA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.1992 _cell_length_b 6.3042 _cell_length_c 26.0756 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.751899530 0.719201180 0.101701490 O2 O 1.140038900 1.581215920 0.194031680 O3 O 0.774841060 1.527026380 0.231698600 N1 N 0.799739800 0.893896580 0.123212830 N2 N 0.943358500 1.477649520 0.201047600 C1 C 0.661392210 0.958629410 0.164351190 C2 C 0.711988130 1.149716120 0.188478340 C3 C 0.906295590 1.281242200 0.171791280 C4 C 1.058456770 1.222378800 0.128424640 C5 C 1.260588320 1.342700760 0.106200610 C6 C 1.390644100 1.269724770 0.063786210 C7 C 1.328699320 1.073764290 0.041079570 C8 C 1.134069780 0.952258330 0.061249530 C9 C 0.999211840 1.025114520 0.104419490 H1 H 0.513135440 0.849106560 0.176061530 H2 H 0.597082060 1.196899460 0.221033060 H3 H 1.311015020 1.492279600 0.123358260 H4 H 1.543730260 1.365523010 0.047715680 H5 H 1.433645070 1.018850690 0.007754460 H6 H 1.078216120 0.801116180 0.045251860 #END data_NPL2016_Tm_ONITAN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.0308 _cell_length_b 9.8196 _cell_length_c 16.316 _cell_angle_alpha 90.0 _cell_angle_beta 103.2532 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.546579880 0.690805860 0.514447750 N2 N 0.330982420 0.913409990 0.450403500 C1 C 0.488992240 0.710738450 0.430858760 C2 C 0.382195810 0.813819090 0.396936190 C3 C 0.323976090 0.826169160 0.309944580 C4 C 0.368864730 0.738150570 0.254488470 C5 C 0.474911700 0.635952640 0.286586540 C6 C 0.533048510 0.622670000 0.371950400 O1 O 0.379589960 0.905123740 0.527702010 O2 O 0.241566280 1.001752920 0.417136570 H1 H 0.636833700 0.628717660 0.532002570 H2 H 0.523993840 0.761149870 0.554939010 H3 H 0.243418920 0.907096090 0.288442040 H4 H 0.323266670 0.748151800 0.187412370 H5 H 0.511959780 0.565982300 0.243941370 H6 H 0.614312840 0.542740660 0.395909510 N3 N 0.038235160 0.187774830 0.498769050 N4 N -0.115671450 0.419269790 0.560014970 C7 C 0.065415400 0.221396750 0.581659280 C8 C -0.008017290 0.329470300 0.614499740 C9 C 0.022157080 0.356024630 0.701133160 C10 C 0.124792890 0.277814530 0.757256450 C11 C 0.199339920 0.170945490 0.726160000 C12 C 0.170541580 0.143601570 0.641168520 O3 O -0.143608570 0.399881360 0.482934420 O4 O -0.174648510 0.510869870 0.592266370 H7 H 0.111805100 0.124919390 0.479873230 H8 H -0.026018150 0.252164850 0.457103900 H9 H -0.037700630 0.439844140 0.721796730 H10 H 0.147511230 0.298885940 0.824058930 H11 H 0.280747410 0.108494220 0.769311210 H12 H 0.228317030 0.060186460 0.618037340 #END data_NPL2016_Tm_ONITAN03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.9018 _cell_length_b 4.3357 _cell_length_c 24.0473 _cell_angle_alpha 90.0 _cell_angle_beta 97.4691 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.729531930 0.492740000 0.450190110 O2 O 0.838106320 0.167727330 0.486412430 N1 N 0.737444770 0.718405390 0.349489890 N2 N 0.806902020 0.351147660 0.449751010 C1 C 0.826115950 0.584041650 0.356311650 C2 C 0.887175760 0.614402940 0.313831880 C3 C 0.978077890 0.482879880 0.318907390 C4 C 1.013852040 0.311442460 0.366642910 C5 C 0.956069050 0.274728670 0.408581480 C6 C 0.863685910 0.408792100 0.404151410 H1 H 0.860526100 0.746417260 0.276707430 H2 H 1.022309010 0.513318670 0.285367470 H3 H 1.085365550 0.209009270 0.370492770 H4 H 0.979711700 0.142083950 0.445889820 H5 H 0.695886090 0.705265520 0.380756680 H6 H 0.715565430 0.837988320 0.314344190 O3 O 0.766234810 0.049803200 0.197521190 O4 O 0.652487560 0.116137760 0.249765280 N3 N 0.754773360 0.301771740 0.097594790 N4 N 0.687469590 0.160969000 0.206307030 C7 C 0.668878780 0.407317870 0.110992900 C8 C 0.608540800 0.588380670 0.071715420 C9 C 0.521939590 0.708625540 0.083814960 C10 C 0.489757260 0.654908070 0.135897980 C11 C 0.546130320 0.477098440 0.174927530 C12 C 0.634527520 0.353931050 0.163252920 H7 H 0.632647290 0.632449860 0.031345980 H8 H 0.478312190 0.846337570 0.052431210 H9 H 0.421712780 0.749839580 0.145261830 H10 H 0.524207840 0.426377180 0.215425490 H11 H 0.792333360 0.149043930 0.123574390 H12 H 0.769677620 0.322577820 0.057966870 #END data_NPL2016_Tm_OPOXAZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7819 _cell_length_b 5.7259 _cell_length_c 15.7816 _cell_angle_alpha 90.0 _cell_angle_beta 92.2494 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350181580 0.090689960 0.270552370 C2 C 0.229329160 -0.051116080 0.242823380 C3 C 0.184067820 -0.238205080 0.291955900 C4 C 0.166288550 -0.760530300 0.511685810 C5 C 0.264882200 -0.568924080 0.498093360 C6 C 0.213033270 -0.481685550 0.421753510 C7 C 0.259821970 -0.285662520 0.369868260 C8 C 0.381378830 -0.142427870 0.397354160 C9 C 0.426021080 0.044310910 0.347982920 N1 N 0.062186580 -0.786876400 0.450687280 O1 O 0.092106340 -0.608846030 0.392687580 O2 O 0.174043550 -0.901725150 0.579595970 H1 H 0.385170570 0.236480920 0.232105410 H2 H 0.170007450 -0.015906570 0.182679500 H3 H 0.090239880 -0.348621080 0.270599800 H4 H 0.358641970 -0.510864820 0.538611540 H5 H 0.091128930 -1.012416870 0.574520170 H6 H 0.440779400 -0.177189420 0.457482240 H7 H 0.520091540 0.153976000 0.369911360 #END data_NPL2016_Tm_OPOXAZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5569 _cell_length_b 3.9872 _cell_length_c 19.19 _cell_angle_alpha 90.0 _cell_angle_beta 94.5575 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058873930 0.178245160 0.412267360 C2 C 0.144412370 0.032151370 0.369657030 C3 C 0.118817460 0.028762440 0.297502650 C4 C -0.087842930 0.187879840 0.080678160 C5 C -0.121289030 0.280907810 0.148202810 C6 C -0.021117020 0.168962100 0.191389810 C7 C 0.006526970 0.172228080 0.267041200 C8 C -0.079078910 0.318939830 0.310204660 C9 C -0.052932700 0.321636240 0.382269220 N1 N 0.022595670 0.037290650 0.081801740 O1 O 0.065624820 0.023996470 0.152765730 O2 O -0.159286670 0.244684630 0.020884110 H1 H 0.079110800 0.180506620 0.468512840 H2 H 0.231468310 -0.079623620 0.392694420 H3 H 0.185056200 -0.084529980 0.264275750 H4 H -0.206527030 0.405906780 0.161199300 H5 H -0.117769960 0.148195650 -0.017469150 H6 H -0.166137880 0.430954740 0.287291700 H7 H -0.119835460 0.435744490 0.415123570 #END data_NPL2016_Tm_OQUPUM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.3424 _cell_length_b 7.6112 _cell_length_c 8.896 _cell_angle_alpha 72.4462 _cell_angle_beta 77.7333 _cell_angle_gamma 83.2761 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.794934570 0.431532930 0.346823190 C2 C 0.821553890 0.338121720 0.503365140 C3 C 0.776785580 0.426318520 0.622740950 C4 C 0.704289360 0.608449920 0.584447050 C5 C 0.675300470 0.704229250 0.430910610 C6 C 0.720316290 0.614110110 0.312362240 C7 C 0.840481040 0.339061900 0.219603920 C8 C 0.962210750 0.093451720 0.118328550 C9 C 1.139539920 0.010000940 0.080213790 C10 C 0.822133420 0.082153180 0.036514660 C11 C 1.205664780 -0.430253200 -0.347587150 C12 C 1.177327380 -0.338702240 -0.503987720 C13 C 1.221966450 -0.428099140 -0.622541170 C14 C 1.295760870 -0.609733450 -0.583528200 C15 C 1.326289040 -0.703789940 -0.430086190 C16 C 1.281694840 -0.612350360 -0.312463840 C17 C 1.161397470 -0.336393630 -0.221350000 C18 C 1.036914010 -0.091998490 -0.119466910 C19 C 0.859733470 -0.008193300 -0.081584820 C20 C 1.177109340 -0.080283050 -0.037881620 N1 N 0.656378450 0.703157520 0.711529510 N2 N 0.932446060 0.183591190 0.238197180 N3 N 1.343459710 -0.705756950 -0.709693110 N4 N 1.066402590 -0.182555130 -0.239071540 O1 O 0.600504600 0.865428390 0.673046400 O2 O 0.675894830 0.613386910 0.847146580 O3 O 1.399995410 -0.867776040 -0.670413790 O4 O 1.323167650 -0.617243120 -0.845423380 H1 H 0.878370890 0.196803730 0.528044590 H2 H 0.795639910 0.357813350 0.744325790 H3 H 0.618769360 0.845385490 0.407218530 H4 H 0.698229100 0.685970040 0.191790990 H5 H 0.792859260 0.412369490 0.106897250 H6 H 1.246898680 0.019918390 0.143556550 H7 H 0.682957430 0.141319060 0.068491200 H8 H 1.119510520 -0.197712180 -0.529286590 H9 H 1.201985220 -0.360889860 -0.744024570 H10 H 1.383791010 -0.844632840 -0.405791570 H11 H 1.305237040 -0.682790700 -0.192058570 H12 H 1.211904670 -0.407895150 -0.109631390 H13 H 0.752443000 -0.017984600 -0.145043280 H14 H 1.316407990 -0.139109830 -0.069994680 #END data_NPL2016_Tm_OQUPUM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.0068 _cell_length_b 4.8057 _cell_length_c 27.4706 _cell_angle_alpha 90.0 _cell_angle_beta 104.6216 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059802570 0.151949280 0.375585680 C2 C -0.111348010 0.198664150 0.392151840 C3 C -0.251753610 0.387519900 0.367462710 C4 C -0.220173200 0.529093160 0.325921480 C5 C -0.053260040 0.485887000 0.308354470 C6 C 0.086516530 0.295963830 0.333446690 C7 C 0.210298200 -0.046480730 0.401374930 C8 C 0.356558530 -0.329080540 0.469744040 C9 C 0.309440780 -0.533690970 0.501222290 C10 C 0.555033780 -0.294927870 0.468958910 C11 C 0.946955410 -1.147924160 0.624172180 C12 C 1.115383750 -1.204648490 0.606989970 C13 C 1.253354910 -1.396314160 0.631795960 C14 C 1.221909580 -1.530940540 0.674020290 C15 C 1.057537210 -1.478088580 0.692153200 C16 C 0.920370920 -1.285053280 0.666992160 C17 C 0.799325040 -0.945781660 0.598354990 C18 C 0.652311450 -0.669875230 0.529207590 C19 C 0.699489280 -0.465366570 0.497703920 C20 C 0.453915650 -0.704058770 0.530011720 N1 N -0.370212050 0.729786700 0.299316200 N2 N 0.201421000 -0.164872800 0.442349430 N3 N 1.369247070 -1.734951790 0.700709260 N4 N 0.806994300 -0.834278070 0.556712020 O1 O -0.347791940 0.831909150 0.260331780 O2 O -0.508022080 0.780170040 0.317808020 O3 O 1.345026910 -1.835640190 0.739623040 O4 O 1.506607400 -1.789652020 0.682308430 H1 H -0.130107160 0.084743010 0.424591540 H2 H -0.384521650 0.428118670 0.379480950 H3 H -0.036150340 0.599245550 0.275757230 H4 H 0.217954600 0.259126010 0.320380390 H5 H 0.332483940 -0.081715470 0.383787790 H6 H 0.156195210 -0.557954810 0.501635170 H7 H 0.596402470 -0.131359920 0.446500350 H8 H 1.134074550 -1.095996510 0.574013930 H9 H 1.384128130 -1.444278260 0.619359750 H10 H 1.040379970 -1.586539530 0.725236020 H11 H 0.791077810 -1.240428810 0.680533900 H12 H 0.679363260 -0.902543640 0.616357250 H13 H 0.852724300 -0.441044960 0.497282710 H14 H 0.412785790 -0.867680470 0.552501670 #END data_NPL2016_Tm_PABZAM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 17.9189 _cell_length_b 5.2546 _cell_length_c 8.6788 _cell_angle_alpha 90.0 _cell_angle_beta 96.9816 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.581461680 0.948074020 0.184221260 C2 C 0.642294870 0.794222010 0.238539850 C3 C 0.714047070 0.854346870 0.203833390 C4 C 0.725397350 1.069451550 0.114673730 C5 C 0.592640550 1.164283190 0.096727940 C6 C 0.664322170 1.225771930 0.063200360 C7 C 0.801344050 1.148823130 0.075892570 C8 C 0.926761050 0.979182730 0.036682480 C9 C 0.955572690 0.797239890 -0.057555820 C10 C 0.972071480 1.183381700 0.092520520 C11 C 1.419441380 1.056672130 -0.183655880 C12 C 1.358165710 1.207550220 -0.239388600 C13 C 1.286502390 1.145231230 -0.205083320 C14 C 1.275707960 0.930971460 -0.114794350 C15 C 1.408811650 0.841237010 -0.095053730 C16 C 1.337234400 0.777555570 -0.061865180 C17 C 1.199854390 0.849264890 -0.076705700 C18 C 1.074013450 1.018206870 -0.038069220 C19 C 1.045234200 1.200043750 0.056271900 C20 C 1.028730510 0.813896540 -0.093827380 O1 O 0.816407600 1.370155920 0.051900810 O2 O 1.185239900 0.627452170 -0.053047980 N1 N 0.852202260 0.952521100 0.072109560 N2 N 1.148505460 1.044444510 -0.073629890 H1 H 0.525590300 0.900766070 0.210986890 H2 H 0.634028580 0.628570210 0.308882980 H3 H 0.761297810 0.737220630 0.250232180 H4 H 0.545450810 1.285248060 0.055313440 H5 H 0.674537680 1.394782660 -0.002411550 H6 H 0.831964120 0.773376770 0.066542320 H7 H 0.920247890 0.640307300 -0.103261420 H8 H 0.949933390 1.327526280 0.163076010 H9 H 1.475234230 1.105643070 -0.210173150 H10 H 1.366019360 1.372559950 -0.310560730 H11 H 1.238895160 1.259872330 -0.252547780 H12 H 1.456352970 0.722568400 -0.052527690 H13 H 1.327459420 0.608990280 0.004529880 H14 H 1.169510150 1.222596240 -0.065765450 H15 H 1.080553190 1.356983170 0.101984410 H16 H 1.050898360 0.669772390 -0.164368590 #END data_NPL2016_Tm_PABZAM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 9.7351 _cell_length_b 18.7825 _cell_length_c 9.5684 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.870797400 0.395722890 0.184141700 O2 O 1.129289460 0.604330630 0.815709100 N1 N 1.084708840 0.430828540 0.253446100 N2 N 0.915531540 0.567983540 0.747587550 C1 C 1.059427920 0.360345240 0.041728670 C2 C 1.189369690 0.378391940 -0.009584440 C3 C 1.242877990 0.343380510 -0.125643610 C4 C 1.167155430 0.290058030 -0.191162170 C5 C 1.037052300 0.272303580 -0.141199750 C6 C 0.983207690 0.307520940 -0.025879780 C7 C 0.994390990 0.396103580 0.165399450 C8 C 1.042166530 0.465811540 0.377676590 C9 C 1.094241550 0.444169360 0.506757470 C10 C 0.946038730 0.520739610 0.372068820 C11 C 0.940516850 0.639607360 0.957959760 C12 C 0.810548490 0.621641900 1.009341600 C13 C 0.756852900 0.656972270 1.124940930 C14 C 0.832397420 0.710527500 1.189937240 C15 C 0.962508030 0.728212860 1.139897290 C16 C 1.016527160 0.692699190 1.025015630 C17 C 1.005746080 0.603612490 0.834640790 C18 C 0.957550220 0.532989310 0.623314050 C19 C 0.905411240 0.554601040 0.494249700 C20 C 1.053587370 0.478017090 0.628948080 H1 H 1.247706950 0.421199910 0.037792370 H2 H 1.343159320 0.358082540 -0.165434990 H3 H 1.209014890 0.262757310 -0.281406010 H4 H 0.977590630 0.231122170 -0.192503700 H5 H 0.881845100 0.295245720 0.013885310 H6 H 1.166774080 0.400424300 0.511424720 H7 H 0.904403040 0.536941070 0.272255900 H8 H 1.184822870 0.417332740 0.249302420 H9 H 0.752380820 0.578636180 0.962447600 H10 H 0.656564600 0.642329570 1.164795990 H11 H 0.790395450 0.738064510 1.279835560 H12 H 1.021833640 0.769581700 1.190784420 H13 H 1.117868060 0.704943240 0.985159920 H14 H 0.832873040 0.598343740 0.489551880 H15 H 1.095084410 0.461773940 0.728803380 H16 H 0.816273400 0.583120100 0.752193800 #END data_NPL2016_Tm_PACBOK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.1784 _cell_length_b 17.2066 _cell_length_c 13.608 _cell_angle_alpha 90.0 _cell_angle_beta 105.9223 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.887393450 0.742302260 0.892292850 C2 C 0.986736650 0.688500220 0.891433360 C3 C 1.098112940 0.707273000 0.893398620 C4 C 1.175661980 0.647270620 0.894285680 C5 C 1.141947470 0.569686270 0.893417180 C6 C 1.030192400 0.550653970 0.891646690 C7 C 0.952812550 0.610378630 0.890741930 C8 C 0.832626280 0.607754490 0.890830860 C9 C 0.759991470 0.544810140 0.887953630 C10 C 0.647343780 0.558973050 0.888017040 C11 C 0.608141930 0.634935070 0.890969290 C12 C 0.680866290 0.698159920 0.893617150 C13 C 0.793165480 0.684221020 0.893933690 C14 C 0.852643310 0.791714260 0.790973860 C15 C 0.832512830 0.740196320 0.696412870 C16 C 0.750690480 0.683122840 0.660359200 C17 C 0.751580040 0.642438010 0.571787830 C18 C 0.832796640 0.658684190 0.519568190 C19 C 0.913793320 0.716756320 0.554319940 C20 C 0.912757580 0.757539340 0.642441800 C21 C 0.983984780 0.822243780 0.693276060 C22 C 1.073971580 0.859978590 0.668558340 C23 C 1.126763730 0.922308390 0.728483700 C24 C 1.088814220 0.947017410 0.811133780 C25 C 0.998741840 0.908977010 0.836241620 C26 C 0.946915020 0.845745350 0.778129280 C27 C 0.916683460 0.793179700 0.992170420 C28 C 0.818894150 0.844685380 1.003253050 C29 C 0.763374510 0.906088170 0.943447830 C30 C 0.672473430 0.942960590 0.968624580 C31 C 0.637490850 0.919070780 1.053210740 C32 C 0.693917870 0.858606630 1.114783990 C33 C 0.784678310 0.821983320 1.089930420 C34 C 0.858428750 0.758664290 1.141560500 C35 C 0.859206430 0.718175470 1.230348660 C36 C 0.942555140 0.661708470 1.265911470 C37 C 1.024412800 0.646854580 1.213906990 C38 C 1.023642800 0.687348300 1.124798540 C39 C 0.939459330 0.742763820 1.087915370 H1 H 1.125519270 0.767177870 0.894825400 H2 H 1.262876200 0.661209940 0.895742050 H3 H 1.203313080 0.523879390 0.894289820 H4 H 1.004405890 0.490346280 0.891485890 H5 H 0.790141450 0.485782610 0.885297150 H6 H 0.589612830 0.510636660 0.885728260 H7 H 0.520328620 0.645071300 0.891028130 H8 H 0.649154000 0.756786900 0.894832790 H9 H 0.774977120 0.823581620 0.790282040 H10 H 0.687093920 0.669744730 0.699769780 H11 H 0.688245320 0.597642840 0.543415350 H12 H 0.832283950 0.626260920 0.451144720 H13 H 0.976017190 0.730117050 0.513082940 H14 H 1.102477040 0.841320850 0.603536010 H15 H 1.197051650 0.952213660 0.710309640 H16 H 1.129356590 0.996233760 0.856474740 H17 H 0.971095070 0.929587280 0.900656650 H18 H 0.992121200 0.827659590 0.992840060 H19 H 0.788810130 0.926211460 0.877673320 H20 H 0.629027760 0.990682300 0.921858770 H21 H 0.566618100 0.948110200 1.071526050 H22 H 0.667605250 0.840516040 1.181190340 H23 H 0.796463490 0.730476670 1.271415940 H24 H 0.944404960 0.629479160 1.334790250 H25 H 1.089566580 0.603313530 1.242885630 H26 H 1.087745690 0.675077260 1.085550700 #END data_NPL2016_Tm_PACBOK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1708 _cell_length_b 13.6173 _cell_length_c 9.6083 _cell_angle_alpha 107.8709 _cell_angle_beta 103.1378 _cell_angle_gamma 105.7003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485038110 0.277229110 0.589256590 C2 C 0.593493010 0.312309680 0.710930080 C3 C 0.598996730 0.355129530 0.865328890 C4 C 0.496288860 0.363693580 0.900947230 C5 C 0.388138940 0.328746920 0.779839520 C6 C 0.268652780 0.329973050 0.782492700 C7 C 0.227643910 0.362602270 0.906787590 C8 C 0.107134840 0.354129540 0.875951690 C9 C 0.029019430 0.313645050 0.723142730 C10 C 0.069984090 0.280639720 0.598304300 C11 C 0.190025220 0.289378780 0.628707500 C12 C 0.255371750 0.255582060 0.514605440 C13 C 0.382565200 0.285432470 0.624346450 C14 C 0.284415200 0.107354750 0.185401750 C15 C 0.355919400 0.061158010 0.111967010 C16 C 0.405616230 -0.008119870 0.162211400 C17 C 0.382886240 -0.033819420 0.285017900 C18 C 0.311327810 0.011838840 0.357861940 C19 C 0.271269970 -0.003510900 0.484812050 C20 C 0.291571460 -0.069652170 0.565696830 C21 C 0.239274170 -0.071987320 0.679928610 C22 C 0.167020560 -0.009837410 0.711265830 C23 C 0.146900110 0.056785730 0.630560550 C24 C 0.200547260 0.060984760 0.518322450 C25 C 0.195373470 0.126827190 0.415501480 C26 C 0.263103500 0.083964280 0.310055540 C27 C 0.417866300 0.519483700 0.625994700 C28 C 0.438007180 0.630904220 0.705893640 C29 C 0.347270890 0.673269260 0.673660100 C30 C 0.235031980 0.605114860 0.559411410 C31 C 0.214904080 0.494040380 0.479417550 C32 C 0.108895620 0.405918470 0.352353630 C33 C -0.001914020 0.408594260 0.277635970 C34 C -0.088174460 0.312871370 0.155296300 C35 C -0.062958660 0.216359970 0.107448400 C36 C 0.048121600 0.213474380 0.182689830 C37 C 0.134020090 0.307939920 0.306780610 C38 C 0.258358700 0.327004810 0.413204730 C39 C 0.305424800 0.450701500 0.513662760 H1 H 0.482157670 0.244874450 0.470060000 H2 H 0.674106450 0.306210840 0.684956600 H3 H 0.683966320 0.382109290 0.958262030 H4 H 0.500996080 0.397530900 1.020968890 H5 H 0.288017610 0.393676060 1.025529800 H6 H 0.073681270 0.379115900 0.971350900 H7 H -0.064469050 0.307534480 0.700926290 H8 H 0.008248540 0.248315420 0.480341000 H9 H 0.247048130 0.160650900 0.143614840 H10 H 0.372720240 0.079504390 0.014980320 H11 H 0.461336710 -0.042856460 0.104487860 H12 H 0.420237750 -0.088744880 0.322959960 H13 H 0.346520070 -0.118936880 0.539894500 H14 H 0.254067020 -0.122937900 0.744189320 H15 H 0.125807900 -0.013165570 0.799378650 H16 H 0.090504830 0.104188860 0.656341340 H17 H 0.101323570 0.108311400 0.349712900 H18 H 0.489127730 0.488006740 0.652457960 H19 H 0.525364720 0.685027460 0.794086800 H20 H 0.364593170 0.759941090 0.737271310 H21 H 0.164988640 0.638278310 0.533050220 H22 H -0.020844190 0.484053230 0.313775100 H23 H -0.174938980 0.313604680 0.096112040 H24 H -0.129978260 0.142678630 0.010901170 H25 H 0.065023710 0.137443520 0.142630020 H26 H 0.317527230 0.309392120 0.346765790 #END data_NPL2016_Tm_PATSEJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 10.3824 _cell_length_b 13.5145 _cell_length_c 10.0058 _cell_angle_alpha 90.0 _cell_angle_beta 113.9863 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398213010 0.978278110 0.554792910 C2 C 0.353800750 1.021085780 0.415955030 C3 C 0.538439350 0.953897310 0.638511660 C4 C 0.204359830 1.046762190 0.333282960 C5 C 0.091560620 0.993140760 0.322326400 C6 C 0.088444230 0.891091980 0.372725310 C7 C -0.013538830 0.864315190 0.424384060 C8 C -0.019138110 0.768708610 0.473415360 C9 C 0.075878650 0.697322820 0.469378860 C10 C 0.175680790 0.722231070 0.414727200 C11 C 0.181796950 0.817830870 0.366731880 C12 C 0.576581800 0.909768360 0.785654740 C13 C 0.668192580 0.958290630 0.912202510 C14 C 0.698074150 0.918206770 1.049717140 C15 C 0.636174590 0.829329030 1.062831700 C16 C 0.543663580 0.780998520 0.937631510 C17 C 0.513520670 0.821160090 0.800054920 C18 C 0.596717870 1.019093090 0.445598010 C19 C 0.641197250 0.976748700 0.584723270 C20 C 0.456093420 1.041871770 0.360578230 C21 C 0.790762570 0.952506180 0.669189310 C22 C 0.903333100 1.005046010 0.676535500 C23 C 0.906706530 1.106659820 0.624802210 C24 C 1.009374460 1.132840750 0.573785050 C25 C 1.015573720 1.228170060 0.524117190 C26 C 0.920489050 1.299919020 0.526879700 C27 C 0.820027900 1.275652210 0.580962550 C28 C 0.813331560 1.180335740 0.629592610 C29 C 0.419246850 1.090157620 0.216454060 C30 C 0.317691360 1.049820300 0.087922480 C31 C 0.288016560 1.094271730 -0.046822810 C32 C 0.359820970 1.179496360 -0.055335940 C33 C 0.461946080 1.219763830 0.071717880 C34 C 0.491876870 1.175260850 0.206494500 H1 H 0.321017720 0.964311470 0.599578820 H2 H 0.184876390 1.118129460 0.278723450 H3 H -0.011296560 1.027561150 0.267356960 H4 H -0.087941540 0.919630480 0.427592920 H5 H -0.097978550 0.749936150 0.514365860 H6 H 0.071464390 0.622718140 0.507011820 H7 H 0.248494290 0.666686680 0.408725120 H8 H 0.259397720 0.836321660 0.324245730 H9 H 0.715896730 1.027635640 0.902203710 H10 H 0.769102080 0.956693340 1.146767340 H11 H 0.659470960 0.798180550 1.170003990 H12 H 0.494565050 0.712075130 0.946999100 H13 H 0.440720120 0.783993750 0.702579970 H14 H 0.674131700 1.033718070 0.401348750 H15 H 0.810654100 0.882136000 0.726456390 H16 H 1.006211530 0.970823760 0.732361460 H17 H 1.083868220 1.077259440 0.571584240 H18 H 1.094963880 1.246443570 0.483699530 H19 H 0.925373050 1.374314420 0.488782960 H20 H 0.747166990 1.331491470 0.586028880 H21 H 0.735274390 1.162374820 0.671696580 H22 H 0.262287390 0.983229110 0.094083930 H23 H 0.209334540 1.061993580 -0.145377100 H24 H 0.336646190 1.214079640 -0.160345300 H25 H 0.518597170 1.285888790 0.066007310 H26 H 0.571652840 1.206520610 0.305232520 #END data_NPL2016_Tm_PATSEJ02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.9776 _cell_length_b 9.2102 _cell_length_c 9.9046 _cell_angle_alpha 72.3216 _cell_angle_beta 74.5468 _cell_angle_gamma 75.7339 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097827280 0.811486070 0.113269030 C2 C -0.053407850 0.752042030 0.193107290 C3 C -0.119299650 0.760852480 0.336098950 C4 C -0.032683800 0.829322500 0.398732950 C5 C 0.118317680 0.889175330 0.318888840 C6 C 0.185749920 0.881118900 0.174976380 C7 C 0.555011590 1.212378340 0.273269490 C8 C 0.695544030 1.242128310 0.312286550 C9 C 0.687679350 1.385372430 0.336623830 C10 C 0.536119700 1.497890260 0.323636390 C11 C 0.394854120 1.467621990 0.285588540 C12 C 0.401725300 1.325295340 0.257983590 C13 C 0.248106710 1.302591380 0.216593560 C14 C 0.232782950 1.199550370 0.151084190 C15 C 0.372512380 1.091729600 0.081386000 C16 C 0.347367720 0.942851070 0.088192340 C17 C 0.479255740 0.850721650 0.010608510 C18 C 0.910438740 1.179815950 -0.113341240 C19 C 1.060852390 1.239485120 -0.195190330 C20 C 1.122392830 1.232766930 -0.339043560 C21 C 1.032335400 1.166123860 -0.400503250 C22 C 0.882060290 1.106195910 -0.318671540 C23 C 0.818879660 1.112337710 -0.173944280 C24 C 0.449465820 0.798996710 -0.278343570 C25 C 0.305425790 0.778550140 -0.319677090 C26 C 0.301217080 0.636477120 -0.340689850 C27 C 0.444236280 0.515611580 -0.321948240 C28 C 0.589046900 0.536484780 -0.281482780 C29 C 0.594076730 0.677595150 -0.257199890 C30 C 0.750556330 0.691465130 -0.213559230 C31 C 0.771605120 0.794210530 -0.150326030 C32 C 0.634424180 0.900180560 -0.076482970 C33 C 0.658412790 1.049903870 -0.085075200 C34 C 0.527016250 1.141693180 -0.006840540 H1 H 0.148075800 0.805200160 0.001770960 H2 H -0.120030440 0.699112390 0.143425020 H3 H -0.237116850 0.714520720 0.398338390 H4 H -0.082361510 0.835633420 0.510262180 H5 H 0.185847780 0.941267020 0.368437950 H6 H 0.562972000 1.100082620 0.256480260 H7 H 0.811739220 1.152674030 0.324552320 H8 H 0.797951140 1.408248250 0.366547920 H9 H 0.527554020 1.609224210 0.343423180 H10 H 0.276990820 1.555763310 0.275949430 H11 H 0.126529350 1.379734780 0.249093260 H12 H 0.099805550 1.197562900 0.144131170 H13 H 0.462504600 0.734594250 0.020596320 H14 H 0.863325130 1.184684160 -0.001274010 H15 H 1.130291710 1.290881860 -0.146418800 H16 H 1.239551350 1.279282840 -0.402850230 H17 H 1.078750480 1.161302340 -0.512623290 H18 H 0.811820100 1.055492180 -0.367253020 H19 H 0.450974170 0.910291810 -0.263788870 H20 H 0.196013420 0.874276120 -0.336338170 H21 H 0.188292080 0.620909840 -0.372550800 H22 H 0.443369130 0.405057560 -0.339109120 H23 H 0.700223310 0.441873560 -0.267293780 H24 H 0.869321840 0.611872860 -0.246897380 H25 H 0.905840070 0.793249090 -0.144228290 H26 H 0.543238220 1.258214550 -0.017681620 #END data_NPL2016_Tm_PAVBEU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.8458 _cell_length_b 12.3797 _cell_length_c 12.7343 _cell_angle_alpha 90.0 _cell_angle_beta 110.5048 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.294581780 0.070357010 0.943514380 S2 S 0.274906320 0.113941990 0.707845590 S3 S -0.072838300 -0.026409420 0.848016850 S4 S -0.074942580 -0.013114090 0.612942830 S5 S -0.337722860 -0.205380410 0.775061430 S6 S -0.336637470 -0.193920240 0.540747890 C1 C 0.455324680 0.152973780 0.924322220 C2 C 0.476468910 0.117768790 0.815866610 C3 C 0.184130940 0.053332050 0.797184790 C4 C 0.036801230 0.008337050 0.758633740 C5 C -0.209465530 -0.109745250 0.746063270 C6 C -0.209134390 -0.104525510 0.640993500 C7 C -0.468016880 -0.213282870 0.625037430 C8 C -0.604595390 -0.131379510 0.595460040 H1 H 0.564383150 0.138547320 0.996798670 H2 H 0.421988160 0.237989200 0.921249290 H3 H 0.531953800 0.038114710 0.824089360 H4 H 0.547667100 0.175888580 0.788454490 H5 H -0.512268950 -0.296042820 0.610466000 H6 H -0.676909370 -0.143070600 0.648724420 H7 H -0.682088060 -0.140129980 0.507691400 H8 H -0.556152560 -0.049420140 0.608344770 #END data_NPL2016_Tm_PAVBEU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.6149 _cell_length_b 9.4231 _cell_length_c 12.3654 _cell_angle_alpha 90.0 _cell_angle_beta 122.8324 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.403681040 0.709591250 0.468537930 S2 S 0.124115420 0.671617900 0.319987410 S3 S 0.374131430 1.020107530 0.572327440 S4 S 0.095942140 0.970011630 0.437204630 S5 S 0.330502640 1.344731280 0.579110690 S6 S 0.052158750 1.295578990 0.439198470 C1 C 0.334290540 0.619713910 0.312425150 C2 C 0.214003700 0.547407720 0.284324920 C3 C 0.256525140 0.778598470 0.429335970 C4 C 0.244149540 0.905317390 0.471066780 C5 C 0.275566260 1.168203560 0.539742610 C6 C 0.150896980 1.146212230 0.477399290 C7 C 0.183649750 1.403884020 0.566215160 C8 C 0.194009820 1.393349840 0.694252520 H1 H 0.403260970 0.542993470 0.321175480 H2 H 0.314872230 0.698072520 0.239010780 H3 H 0.235394610 0.452810380 0.343441130 H4 H 0.153440820 0.518838890 0.182888080 H5 H 0.166734020 1.512304040 0.529956960 H6 H 0.107252700 1.431360420 0.684235060 H7 H 0.209697850 1.283495730 0.727358710 H8 H 0.272982010 1.457575970 0.766792760 #END data_NPL2016_Tm_PCBZAM11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.4125 _cell_length_b 5.7504 _cell_length_c 14.9641 _cell_angle_alpha 99.1048 _cell_angle_beta 115.45 _cell_angle_gamma 93.4791 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.521845040 0.265764080 0.909865510 N1 N 0.396208600 0.262318970 0.951280330 Cl1 Cl 0.246834130 -0.729524080 0.580936290 C1 C 0.443100320 0.171843040 0.896424080 C2 C 0.391145270 -0.052544200 0.818983240 C3 C 0.324799420 -0.214442280 0.827041380 C4 C 0.280412280 -0.422743190 0.754371330 C5 C 0.303040640 -0.467795780 0.673374260 C6 C 0.369880570 -0.310705760 0.664501870 C7 C 0.414255850 -0.104535900 0.738078480 H1 H 0.309026770 -0.181913070 0.891482720 H2 H 0.229567820 -0.549502940 0.760664520 H3 H 0.386919730 -0.350664600 0.601231860 H4 H 0.467791430 0.019191540 0.734312490 H5 H 0.425853180 0.424617540 0.996210700 H6 H 0.323619380 0.220060250 0.921766000 O2 O 0.855107380 0.265838860 0.909770950 N2 N 0.729697420 0.262132200 0.951532300 Cl2 Cl 0.580003410 -0.729658430 0.581094120 C8 C 0.776453460 0.171749120 0.896512630 C9 C 0.724471340 -0.052694970 0.819117860 C10 C 0.658063060 -0.214421790 0.827168090 C11 C 0.613627510 -0.422713220 0.754504920 C12 C 0.636269540 -0.467937650 0.673521220 C13 C 0.703165750 -0.311021480 0.664656240 C14 C 0.747584460 -0.104852060 0.738220930 H7 H 0.642275780 -0.181799550 0.891597710 H8 H 0.562733200 -0.549334900 0.760794100 H9 H 0.720213280 -0.351106460 0.601395310 H10 H 0.801153760 0.018764580 0.734454640 H11 H 0.759250220 0.424637090 0.996301600 H12 H 0.657133510 0.219652030 0.922201530 O3 O 0.188394360 0.266058460 0.909641240 N3 N 0.062954660 0.262091050 0.951369120 Cl3 Cl -0.086625020 -0.729768090 0.581097640 C15 C 0.109757300 0.171840410 0.896379880 C16 C 0.057871520 -0.052759920 0.819069030 C17 C -0.008614620 -0.214320060 0.827082190 C18 C -0.053042440 -0.422651240 0.754446880 C19 C -0.030353020 -0.468013970 0.673498880 C20 C 0.036586710 -0.311203300 0.664647260 C21 C 0.081014490 -0.105029560 0.738198730 H13 H -0.024427750 -0.181577570 0.891491640 H14 H -0.103964170 -0.549199730 0.760730440 H15 H 0.053650040 -0.351377180 0.601401080 H16 H 0.134603210 0.018532310 0.734436040 H17 H 0.092527410 0.424487150 0.996227340 H18 H -0.009616790 0.219665860 0.921976440 #END data_NPL2016_Tm_PCBZAM12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.1454 _cell_length_b 5.6908 _cell_length_c 15.0331 _cell_angle_alpha 101.3321 _cell_angle_beta 111.4744 _cell_angle_gamma 93.3255 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.580333500 0.257052670 0.910911860 N1 N 0.197502540 0.258579660 0.952297170 Cl1 Cl -0.190020310 -0.762388460 0.587215320 C1 C 0.346834670 0.162957480 0.897981350 C2 C 0.203963340 -0.067388510 0.821770210 C3 C 0.002296110 -0.229369490 0.829177800 C4 C -0.118944100 -0.443208310 0.757576870 C5 C -0.036559030 -0.493665360 0.678282050 C6 C 0.166576860 -0.336555250 0.670026860 C7 C 0.287634510 -0.124861560 0.742508840 H1 H -0.056603750 -0.192663410 0.892231770 H2 H -0.273462280 -0.570115950 0.763373550 H3 H 0.228919920 -0.380766000 0.608051410 H4 H 0.449638800 -0.000945930 0.739130180 H5 H 0.279327170 0.424471040 0.996978140 H6 H -0.013947290 0.215605260 0.924158460 #END data_NPL2016_Tm_PCHSAN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.207 _cell_length_b 9.6441 _cell_length_c 9.8471 _cell_angle_alpha 90.0709 _cell_angle_beta 94.4872 _cell_angle_gamma 116.4489 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.035778950 0.862319660 0.282042020 Cl2 Cl -0.117996450 1.295338100 0.064082030 Cl3 Cl 0.110409020 1.541354650 0.285203970 Cl4 Cl 0.466354800 2.094037340 0.735818890 Cl5 Cl 0.674367690 1.710189480 0.996927820 O1 O 0.239737150 1.102300560 0.480127610 O2 O 0.370423950 1.362721250 0.591601290 O3 O 0.287515580 1.818095280 0.542607980 N1 N 0.282617140 1.544266990 0.552946470 C1 C 0.176479590 1.309259930 0.400406220 C2 C 0.161331070 1.155187890 0.392747860 C3 C 0.056263500 1.050685710 0.287940100 C4 C -0.028500370 1.094841790 0.190714440 C5 C -0.010640290 1.246099530 0.193694260 C6 C 0.090454140 1.352104120 0.296180300 C7 C 0.284022050 1.408223800 0.520376420 C8 C 0.379166990 1.653190060 0.657562300 C9 C 0.378930720 1.798994420 0.649052070 C10 C 0.469696950 1.913684340 0.748897110 C11 C 0.561500470 1.889254110 0.856459650 C12 C 0.559853120 1.744970290 0.862297770 C13 C 0.470447590 1.626606500 0.765085590 H1 H 0.312296240 1.193109530 0.542049190 H2 H 0.291709530 1.919834370 0.547338220 H3 H 0.215587960 1.580425080 0.489715550 H4 H -0.107735140 1.013139230 0.110888310 H5 H 0.631440210 1.980209330 0.932628160 H6 H 0.471782550 1.515835430 0.771492820 #END data_NPL2016_Tm_PCHSAN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.3427 _cell_length_b 23.7046 _cell_length_c 9.5232 _cell_angle_alpha 90.0 _cell_angle_beta 107.6869 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.119004830 0.097028850 0.420211200 Cl2 Cl 0.218575240 -0.009782710 0.936321100 Cl3 Cl 0.321183200 0.103670500 1.108837960 Cl4 Cl 0.271592130 0.321761010 1.512340670 Cl5 Cl 0.142709230 0.441884100 1.005729150 O1 O 0.217324960 0.197393530 0.597675870 O2 O 0.302998590 0.254693790 0.826888420 O3 O 0.290243490 0.223934160 1.315994730 N1 N 0.232763140 0.224427800 1.029167530 C1 C 0.246551200 0.156309700 0.836940380 C2 C 0.211587000 0.153136850 0.681363740 C3 C 0.168584180 0.100353060 0.610821570 C4 C 0.167995160 0.051761850 0.689596100 C5 C 0.212491730 0.053864700 0.842581820 C6 C 0.252035370 0.105303420 0.915587750 C7 C 0.268932160 0.214914650 0.899611310 C8 C 0.225714820 0.276924800 1.095937740 C9 C 0.255854170 0.275267510 1.249109940 C10 C 0.243637270 0.325145840 1.322812660 C11 C 0.208932860 0.376694850 1.250194400 C12 C 0.184938790 0.377282740 1.099962660 C13 C 0.192973210 0.328395240 1.021553430 H1 H 0.256382340 0.229824060 0.666921100 H2 H 0.244968480 0.222301710 1.400988510 H3 H 0.224338070 0.190976730 1.092810160 H4 H 0.136398330 0.011674010 0.633405240 H5 H 0.201223890 0.414980380 1.309596770 H6 H 0.175361640 0.329994000 0.905209400 #END data_NPL2016_Tm_PDHTEZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.3526 _cell_length_b 9.2049 _cell_length_c 8.6501 _cell_angle_alpha 111.881 _cell_angle_beta 89.021 _cell_angle_gamma 103.2533 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071652980 0.705509990 0.842936680 C2 C 0.290079210 0.013109080 0.711438700 C3 C 0.394446590 -0.102039220 0.641328380 C4 C 0.360490510 -0.218567380 0.478823360 C5 C 0.464009740 -0.322415170 0.420493650 C6 C 0.597023130 -0.307333050 0.525310030 C7 C 0.620396030 -0.187860130 0.684950870 C8 C -0.005007530 0.552994250 0.728629770 C9 C 0.151473080 0.431502400 0.833893190 C10 C 0.234938030 0.579340570 0.954388070 C11 C 0.194156420 0.718239910 0.958073870 C12 C 0.188965820 0.278853790 0.822264920 N1 N 0.326681490 0.120446070 0.878008610 N2 N 0.313880410 0.278882730 0.906124210 N3 N 0.522019030 -0.086657440 0.742753380 N4 N 0.033335920 0.418176940 0.723148080 N5 N 0.087167560 0.134722940 0.712411500 N6 N 0.172259980 0.017081610 0.621382820 H1 H 0.036057000 0.811096290 0.841851760 H2 H 0.438123140 0.122762990 0.924507680 H3 H 0.255408320 -0.224498380 0.403486400 H4 H 0.441750990 -0.413948660 0.295132890 H5 H 0.680666960 -0.386169290 0.484467640 H6 H 0.722374120 -0.172102270 0.770455100 H7 H -0.101278980 0.537779710 0.637255620 H8 H 0.328599600 0.581519300 1.040519410 H9 H 0.256523260 0.834953720 1.049386360 H10 H 0.010377840 0.152889070 0.635755110 #END data_NPL2016_Tm_PDHTEZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.616 _cell_length_b 11.2679 _cell_length_c 14.2208 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088099640 0.122225150 0.365246570 C2 C 0.079114950 0.022918340 0.424065310 C3 C 0.152752770 0.030843710 0.512982590 C4 C 0.231172750 0.137114420 0.540592770 C5 C 0.231594070 0.231404700 0.477492000 C6 C 0.009357400 0.120624470 0.270439340 C7 C -0.050018210 0.132163990 0.090227320 C8 C -0.040409180 0.114835780 -0.012567150 C9 C 0.026387390 0.203104990 -0.071745840 C10 C 0.033444330 0.180420830 -0.167461880 C11 C -0.025728290 0.071182100 -0.200977750 C12 C -0.089309760 -0.011043180 -0.136511820 N1 N 0.161531400 0.225089270 0.391583860 N2 N -0.020726200 0.230145610 0.226875690 N3 N 0.003408400 0.228728500 0.127979230 N4 N -0.119721440 0.039730290 0.144221040 N5 N -0.035423720 0.022612720 0.231759590 N6 N -0.096420510 0.009383400 -0.044102960 H1 H 0.015916210 -0.056880620 0.398817130 H2 H 0.148545520 -0.044367640 0.560424830 H3 H 0.289725450 0.147034600 0.609532660 H4 H 0.290229250 0.315883580 0.496507000 H5 H 0.051149500 0.297171510 0.254571720 H6 H -0.127883180 -0.037459480 0.108029850 H7 H 0.070051720 0.286110220 -0.041612380 H8 H 0.084564020 0.246662400 -0.215449130 H9 H -0.022444610 0.050038340 -0.275234060 H10 H -0.136195350 -0.097208770 -0.159655040 #END data_NPL2016_Tm_PEDTAV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.5819 _cell_length_b 5.5389 _cell_length_c 14.8457 _cell_angle_alpha 90.0 _cell_angle_beta 95.6049 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.191192500 0.900271800 0.252806770 O2 O 0.414183800 0.487644580 0.205108460 O3 O 0.519945520 0.620426580 0.331268670 N1 N -0.252635540 0.469401360 0.009606630 N2 N 0.211871330 0.503981100 0.289646460 C1 C -0.293667570 0.646758060 -0.058303870 C2 C -0.347914190 0.338265440 0.044571240 C3 C -0.155574670 0.526558910 0.069247020 C4 C -0.115380480 0.368201870 0.139910970 C5 C -0.015763290 0.418448090 0.196115220 C6 C 0.048321820 0.628862380 0.185459130 C7 C 0.007749020 0.789034790 0.117061950 C8 C -0.091436160 0.740138200 0.060043180 C9 C 0.155464860 0.693053920 0.244169290 C10 C 0.320769760 0.547563490 0.342996020 C11 C 0.342070700 0.354919690 0.417860150 C12 C 0.254624890 0.370437090 0.486583500 C13 C 0.170247440 0.192470730 0.491632580 C14 C 0.088560930 0.209390070 0.554295980 C15 C 0.090361710 0.405681720 0.612911140 C16 C 0.174420680 0.584297760 0.608589610 C17 C 0.255829090 0.566408560 0.545982810 C18 C 0.421153860 0.549783120 0.283169270 C19 C 0.623447680 0.626515020 0.283548590 C20 C 0.626010530 0.849086710 0.224058900 H1 H -0.339685890 0.798780860 -0.029987250 H2 H -0.354442310 0.557729700 -0.108545510 H3 H -0.222327850 0.715827900 -0.093399070 H4 H -0.316489120 0.189102750 0.087725340 H5 H -0.403766860 0.263487700 -0.012098390 H6 H -0.400718690 0.456218940 0.083955660 H7 H -0.161365580 0.202644610 0.150756670 H8 H 0.010386530 0.293875150 0.250634300 H9 H 0.055333200 0.955091730 0.109917800 H10 H -0.119680170 0.871513740 0.008837510 H11 H 0.199451870 0.335052370 0.265441150 H12 H 0.316479740 0.726347370 0.373125300 H13 H 0.339689080 0.175583470 0.386708510 H14 H 0.429676500 0.380811490 0.450781220 H15 H 0.168580150 0.038985930 0.446107010 H16 H 0.023611220 0.069429850 0.557231410 H17 H 0.026873020 0.419621330 0.661661070 H18 H 0.176549580 0.737566170 0.654116390 H19 H 0.321003310 0.706173500 0.543047240 H20 H 0.626523190 0.461424130 0.243748970 H21 H 0.694398570 0.626360910 0.337442980 H22 H 0.557503200 0.840678110 0.168341570 H23 H 0.709543290 0.859811290 0.195713970 H24 H 0.614984530 1.012549470 0.263453210 #END data_NPL2016_Tm_PEDTAV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.4648 _cell_length_b 14.474 _cell_length_c 24.4632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.871431450 0.478280950 0.092497720 O2 O 0.472434110 0.415054490 0.205528010 O3 O 0.663316150 0.534882520 0.246643430 N1 N 0.408760430 0.289837940 -0.122897510 N2 N 0.470905670 0.510714390 0.106562090 C1 C 0.573554400 0.219059050 -0.143449440 C2 C 0.303958160 0.343688550 -0.167653500 C3 C 0.474564430 0.337015210 -0.075074710 C4 C 0.317692700 0.404427990 -0.052615820 C5 C 0.373896280 0.448370170 -0.003958760 C6 C 0.588595490 0.427459090 0.024682890 C7 C 0.745878780 0.361539530 0.002468000 C8 C 0.690922040 0.316862620 -0.046144440 C9 C 0.659197080 0.472965940 0.076932960 C10 C 0.523063870 0.559751270 0.156542570 C11 C 0.319122920 0.630439000 0.168872180 C12 C 0.315771380 0.708604740 0.128085180 C13 C 0.128300930 0.716387530 0.089630760 C14 C 0.128517060 0.787546150 0.051270550 C15 C 0.317358600 0.852029060 0.050951230 C16 C 0.505252340 0.845041420 0.089266330 C17 C 0.504111460 0.773929980 0.127492400 C18 C 0.549936700 0.492894640 0.204568300 C19 C 0.695902010 0.480430250 0.295905310 C20 C 0.920034580 0.418879310 0.291510340 H1 H 0.729704250 0.247939520 -0.166253090 H2 H 0.471399340 0.175279260 -0.171827210 H3 H 0.639460380 0.175186660 -0.110487840 H4 H 0.189590810 0.399378810 -0.152461970 H5 H 0.191726260 0.298940720 -0.193451520 H6 H 0.448214360 0.374560230 -0.193242640 H7 H 0.147545420 0.421345420 -0.072847010 H8 H 0.250650980 0.501147080 0.011214540 H9 H 0.914727560 0.346568820 0.023871820 H10 H 0.820345250 0.267238440 -0.062009030 H11 H 0.297066380 0.489921540 0.100783610 H12 H 0.697704260 0.595041560 0.151564450 H13 H 0.142386630 0.594860720 0.169453360 H14 H 0.349787590 0.657464030 0.210009470 H15 H -0.019662590 0.666391430 0.089827000 H16 H -0.018644340 0.792530710 0.021703930 H17 H 0.318322750 0.907407210 0.021140170 H18 H 0.652713140 0.895122110 0.089360300 H19 H 0.651001330 0.768918120 0.157188610 H20 H 0.530405250 0.440023780 0.302927710 H21 H 0.716159350 0.531825910 0.328142210 H22 H 0.889639990 0.363946140 0.261775120 H23 H 0.958098210 0.387060320 0.331162550 H24 H 1.079776270 0.459165500 0.279248560 #END data_NPL2016_Tm_PEFLET # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.0068 _cell_length_b 19.9291 _cell_length_c 9.9383 _cell_angle_alpha 90.0 _cell_angle_beta 95.0436 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.254479620 0.022825320 0.083173630 O1 O 0.398767010 -0.003093770 0.133937290 O2 O 0.183437350 0.005135890 -0.048475720 O3 O -0.000879450 0.106129060 0.320066380 N1 N 0.133657880 0.001872370 0.195731000 F1 F 0.514567800 0.118664410 0.193268520 F2 F 0.013415830 0.119047090 -0.001814430 F3 F 0.517119250 0.252431690 0.179519930 F4 F 0.025414790 0.253328670 -0.025534680 F5 F 0.276722000 0.320450910 0.068041600 C1 C 0.141166620 0.150352360 0.037317650 C2 C 0.273108180 0.253794160 0.073510910 C3 C 0.392918340 0.149082190 0.137872250 C4 C 0.144673180 0.219539630 0.026338040 C5 C 0.396180720 0.218768740 0.130067350 C6 C 0.265718620 0.113784570 0.088949020 C7 C 0.139578530 0.209531680 0.370118440 C8 C 0.011037220 0.175382040 0.321130350 C9 C 0.021474080 0.314452770 0.299767200 C10 C -0.112141120 0.210032110 0.261933160 C11 C 0.101149760 0.068224310 0.399065760 C12 C 0.171331790 0.016069090 0.335289650 C13 C 0.143461230 0.279187630 0.359230450 C14 C 0.274262120 -0.024316890 0.410829260 C15 C 0.128558050 0.078371580 0.537614950 C16 C -0.106258480 0.279487490 0.251378650 C17 C 0.232148210 0.038201170 0.611638780 C18 C 0.306395770 -0.012578890 0.548014170 H1 H 0.235752540 0.182430030 0.414256300 H2 H 0.026206960 0.368501920 0.290298470 H3 H -0.209429320 0.181863000 0.223298170 H4 H 0.244004360 0.305717340 0.395917220 H5 H 0.328281600 -0.064125900 0.359601200 H6 H 0.070185330 0.118037710 0.585481640 H7 H -0.201497370 0.306295690 0.203863120 H8 H 0.254391290 0.046427140 0.719263120 H9 H 0.387207040 -0.043776110 0.605765220 H10 H 0.028191580 0.015811370 0.163142790 #END data_NPL2016_Tm_PEFLET01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.9138 _cell_length_b 6.3111 _cell_length_c 17.5924 _cell_angle_alpha 90.0 _cell_angle_beta 91.2209 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.500850850 0.571691030 0.347642110 F1 F 0.565460500 0.193398180 0.235751990 F2 F 0.274941000 0.849684510 0.255837640 F3 F 0.175375570 0.816044170 0.109117720 F4 F 0.451802680 0.157276490 0.092316550 F5 F 0.257991410 0.465936690 0.027910890 O1 O 0.017143580 0.535741910 0.324690730 O2 O 0.596016320 0.387800420 0.372603250 O3 O 0.569982940 0.784134700 0.349859920 N1 N 0.321268860 0.578272220 0.396953360 C1 C 0.271145090 0.665381750 0.140951910 C2 C 0.425811240 0.525256910 0.250565490 C3 C 0.469784740 0.348867700 0.207607670 C4 C 0.412613540 0.329139540 0.132533070 C5 C 0.314253650 0.487113700 0.099293380 C6 C 0.325349800 0.681257760 0.215998600 C7 C 0.227751470 0.387045640 0.405187120 C8 C -0.029519260 0.187971680 0.380310690 C9 C 0.070210810 0.366043020 0.368521370 C10 C 0.190832280 0.042969720 0.461978140 C11 C 0.032029310 0.025663610 0.426614340 C12 C 0.287234190 0.224583360 0.452419000 C13 C -0.136624960 0.671475110 0.219699850 C14 C -0.193648310 0.657708680 0.144586420 C15 C -0.047959490 0.502426200 0.252007220 C16 C -0.161751000 0.477139140 0.101629410 C17 C -0.072486420 0.309509420 0.134622230 C18 C -0.014635030 0.320762750 0.209841760 H1 H -0.152753790 0.177139150 0.352708630 H2 H 0.238314980 -0.083479480 0.498126980 H3 H -0.044765140 -0.113902280 0.435441340 H4 H 0.409376860 0.242797270 0.480310510 H5 H -0.157219340 0.811882760 0.253579220 H6 H -0.261422070 0.790050360 0.119287570 H7 H -0.204757450 0.467877560 0.042897700 H8 H -0.045071260 0.169364610 0.101500750 H9 H 0.057692000 0.192049930 0.234740950 H10 H 0.249676860 0.704773650 0.381066220 #END data_NPL2016_Tm_PEFTIE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2169 _cell_length_b 26.4201 _cell_length_c 10.5279 _cell_angle_alpha 90.0 _cell_angle_beta 90.1364 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.169808710 0.450409750 0.055612470 O2 O 0.086475460 0.372319510 0.084961290 N1 N 0.124675260 0.408418540 0.016633740 N2 N 0.087585310 0.380126930 -0.513893170 N3 N 0.334723070 0.268732090 -0.557871320 C1 C 0.116019750 0.400863770 -0.120894090 C2 C 0.075621120 0.353120560 -0.169229830 C3 C 0.068050020 0.345832600 -0.299186660 C4 C 0.100507280 0.386353660 -0.383866460 C5 C 0.142339780 0.434314580 -0.331826860 C6 C 0.150160420 0.441395180 -0.201801990 C7 C 0.142301660 0.420791580 -0.599520980 C8 C 0.050543100 0.330743280 -0.567787530 C9 C 0.210102330 0.295919940 -0.562221480 H1 H 0.051480000 0.322173010 -0.104227000 H2 H 0.040851690 0.308109750 -0.334070170 H3 H 0.167633480 0.466306710 -0.393199860 H4 H 0.182162360 0.478021570 -0.161654320 H5 H 0.043512930 0.452209030 -0.596462500 H6 H 0.280749690 0.435124730 -0.576988340 H7 H 0.145174000 0.406286970 -0.696266060 H8 H 0.009859580 0.335322900 -0.666926360 H9 H -0.066680490 0.312793220 -0.519940180 O3 O 0.303091230 0.543371490 0.462587670 O4 O 0.397607130 0.619518370 0.505442560 N4 N 0.357446400 0.585510780 0.431041450 N5 N 0.430779780 0.625018470 -0.093338750 N6 N 0.168025330 0.734735960 -0.121978220 C10 C 0.375317940 0.595964360 0.295140320 C11 C 0.422800360 0.644369740 0.254845640 C12 C 0.438583900 0.654415150 0.126430700 C13 C 0.408636000 0.616011990 0.035294850 C14 C 0.357430280 0.567486050 0.079199370 C15 C 0.341316050 0.557616840 0.207699640 C16 C 0.371654770 0.587308880 -0.186006220 C17 C 0.460962550 0.676104330 -0.138732580 C18 C 0.296472020 0.709031750 -0.129331060 H10 H 0.445803330 0.673674150 0.324735400 H11 H 0.471577370 0.692616090 0.097878720 H12 H 0.329860200 0.537266590 0.012784550 H13 H 0.302062920 0.520528940 0.241560980 H14 H 0.222472240 0.579726990 -0.181067970 H15 H 0.403735850 0.601015560 -0.280949490 H16 H 0.446414640 0.551802710 -0.171867640 H17 H 0.574895340 0.693976630 -0.086855940 H18 H 0.503428110 0.674468070 -0.237971660 #END data_NPL2016_Tm_PEFTIE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4+x,1/4-y,1/4+z 4 1/4-x,1/4+y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4+x,3/4-y,3/4+z 8 1/4-x,3/4+y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4+x,1/4-y,3/4+z 12 3/4-x,1/4+y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4+x,3/4-y,1/4+z 16 3/4-x,3/4+y,1/4+z _cell_length_a 26.6573 _cell_length_b 33.9184 _cell_length_c 4.3765 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.347285110 0.185318770 0.311690780 O2 O 0.271953110 0.181737140 0.498719000 N1 N 0.315384420 0.170178080 0.476056140 N2 N 0.372439270 0.036828750 1.163441160 N3 N 0.288485340 -0.035634940 0.932865580 C1 C 0.330040380 0.135676140 0.655493060 C2 C 0.293332000 0.113117350 0.798252780 C3 C 0.306989670 0.080052040 0.963330990 C4 C 0.357880450 0.068973880 0.990523620 C5 C 0.394219990 0.092254780 0.840058530 C6 C 0.380362670 0.125130300 0.673399050 C7 C 0.423577200 0.021780740 1.142671280 C8 C 0.335265890 0.012128050 1.309883120 C9 C 0.308995890 -0.014694970 1.098188900 H1 H 0.254431120 0.121650440 0.776753760 H2 H 0.277596540 0.062431580 1.064297410 H3 H 0.433517020 0.084774050 0.854922230 H4 H 0.408031760 0.142878290 0.556518430 H5 H 0.425550930 -0.006649470 1.257350260 H6 H 0.450295460 0.041819230 1.251743040 H7 H 0.434946300 0.017307600 0.904850400 H8 H 0.307357280 0.030189120 1.427624810 H9 H 0.353606620 -0.005582650 1.485367420 #END data_NPL2016_Tm_PEJCAJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.292 _cell_length_b 20.0228 _cell_length_c 10.4618 _cell_angle_alpha 90.0 _cell_angle_beta 106.887 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.773669030 0.157347950 0.636813800 C1 C 0.899661370 0.163816070 0.671864600 C2 C 0.955676030 0.166572730 0.569453560 C3 C 1.083337710 0.172317000 0.600230510 C4 C 1.159157120 0.175788090 0.732770800 C5 C 1.100516410 0.174183660 0.833708350 C6 C 0.972749260 0.167913690 0.804366860 C7 C 1.294696210 0.185536700 0.762169200 C8 C 1.338126940 0.232752670 0.687437310 C9 C 1.462829160 0.246592560 0.711240650 C10 C 1.550634910 0.213001890 0.813280300 C11 C 1.508333600 0.165476280 0.887647540 C12 C 1.382927510 0.151286380 0.864609450 C13 C 1.348152460 0.096867620 0.947223050 N1 N 1.677410860 0.224019130 0.835805220 H1 H 0.745309200 0.167993380 0.712704920 H2 H 0.897997210 0.163692540 0.466892500 H3 H 1.125835980 0.173304310 0.519746880 H4 H 1.155163780 0.179169380 0.937008070 H5 H 0.929759640 0.166609520 0.884694090 H6 H 1.271331280 0.260399810 0.610149480 H7 H 1.492542950 0.283709110 0.651497480 H8 H 1.575720920 0.137820740 0.964769340 H9 H 1.419945730 0.058489810 0.972068380 H10 H 1.261012130 0.073012060 0.894018580 H11 H 1.337947370 0.116204820 1.041368690 H12 H 1.728618390 0.215570480 0.931018200 H13 H 1.697232230 0.268930340 0.803069390 O2 O 0.726929380 0.118462550 0.203923180 C14 C 0.850338200 0.104458040 0.230808630 C15 C 0.901892800 0.044072890 0.287004660 C16 C 1.027750110 0.032337880 0.309949020 C17 C 1.104684970 0.079683600 0.276188810 C18 C 1.050877270 0.139841490 0.219560290 C19 C 0.925487020 0.152467670 0.197022400 C20 C 1.239754290 0.067940490 0.302669190 C21 C 1.323015270 0.110454240 0.390975650 C22 C 1.450201280 0.102207590 0.421404540 C23 C 1.498614930 0.050408160 0.362126220 C24 C 1.415798710 0.008145890 0.272617130 C25 C 1.287911320 0.015958500 0.241714890 C26 C 1.205637650 -0.029073280 0.137146200 N2 N 1.626668860 0.042032690 0.387150910 H14 H 0.689649940 0.086099720 0.248301020 H15 H 0.843853500 0.006499840 0.313680710 H16 H 1.067299730 -0.014141230 0.356282960 H17 H 1.108633500 0.177202390 0.192230970 H18 H 0.884227500 0.199024680 0.153101420 H19 H 1.286425310 0.150267300 0.438738110 H20 H 1.512095770 0.135616890 0.491648100 H21 H 1.452621340 -0.031403570 0.224163730 H22 H 1.252095500 -0.076221440 0.130581260 H23 H 1.182763820 -0.005115030 0.038865890 H24 H 1.118295370 -0.040234620 0.156990320 H25 H 1.652813070 -0.006397030 0.390975210 H26 H 1.676394360 0.066510300 0.469873080 #END data_NPL2016_Tm_PEJCAJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.2349 _cell_length_b 10.0293 _cell_length_c 20.513 _cell_angle_alpha 90.0 _cell_angle_beta 97.296 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.392446090 0.589649380 0.239620570 C1 C 0.473514070 0.593746410 0.295297030 C2 C 0.484224410 0.712857560 0.330626870 C3 C 0.565005270 0.721724770 0.387664010 C4 C 0.637007240 0.613454540 0.410664550 C5 C 0.625132700 0.495040860 0.374523980 C6 C 0.544347850 0.484558680 0.317429980 C7 C 0.723037030 0.624250380 0.472004880 C8 C 0.680303810 0.621288450 0.533103650 C9 C 0.756884700 0.630952950 0.591558180 C10 C 0.880274780 0.647139630 0.590252930 C11 C 0.923258740 0.650656860 0.529196870 C12 C 0.847011630 0.639484650 0.470234160 C13 C 0.898114400 0.648514840 0.405796840 N1 N 0.959028400 0.649635060 0.649260660 H1 H 0.403804390 0.508095470 0.216461890 H2 H 0.428941850 0.796879400 0.312719240 H3 H 0.573229070 0.814614790 0.414882640 H4 H 0.679297460 0.409530840 0.391681130 H5 H 0.535737580 0.391256610 0.290357750 H6 H 0.584775450 0.608983570 0.534512150 H7 H 0.721845660 0.624960260 0.638357490 H8 H 1.018887300 0.663282010 0.527611720 H9 H 0.995690040 0.639205450 0.413317460 H10 H 0.875178900 0.743997020 0.381537510 H11 H 0.862267820 0.570805740 0.371572540 H12 H 0.931235050 0.711188720 0.683391920 H13 H 1.044135140 0.673469270 0.642560850 O2 O 0.407324990 0.359834120 0.164244470 C14 C 0.338016840 0.361405870 0.104378660 C15 C 0.349233250 0.470658670 0.063489560 C16 C 0.280546370 0.477123620 0.002374730 C17 C 0.199933930 0.375432160 -0.020061690 C18 C 0.190135030 0.266847700 0.021719730 C19 C 0.258020090 0.259338370 0.083265780 C20 C 0.124502980 0.383402830 -0.084854160 C21 C -0.000237550 0.371465550 -0.087545150 C22 C -0.076236900 0.379337900 -0.146196790 C23 C -0.028590780 0.398092440 -0.205370270 C24 C 0.096078140 0.408377200 -0.203115310 C25 C 0.173085940 0.401775590 -0.144287430 C26 C 0.306703560 0.409838110 -0.146871050 N2 N -0.102566070 0.401534430 -0.265497160 H14 H 0.398937080 0.274058530 0.184216200 H15 H 0.411254440 0.549550030 0.080616170 H16 H 0.288674270 0.563454370 -0.028501980 H17 H 0.129209230 0.186299850 0.005430140 H18 H 0.248965700 0.173855430 0.114777180 H19 H -0.038353020 0.358419370 -0.041982010 H20 H -0.172589710 0.371283440 -0.146317920 H21 H 0.134130540 0.419490280 -0.248909170 H22 H 0.329560680 0.364157590 -0.191993510 H23 H 0.357170050 0.358944100 -0.105250560 H24 H 0.337992590 0.513305010 -0.146014160 H25 H -0.190369610 0.413824740 -0.261154570 H26 H -0.074366320 0.462021260 -0.299734000 #END data_NPL2016_Tm_PEJJOF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.8899 _cell_length_b 8.3063 _cell_length_c 15.7581 _cell_angle_alpha 97.8828 _cell_angle_beta 100.6679 _cell_angle_gamma 102.7866 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.370686910 0.616195140 0.175198690 Cl2 Cl 0.988002630 -0.272677500 -0.024382540 O1 O 0.765011450 -0.133031820 0.585378100 C1 C 0.747016990 0.027565550 0.349548660 C2 C 0.734360690 0.078911240 0.269424110 C3 C 0.686574950 -0.062309150 0.112808700 C4 C 0.646280300 0.212043900 0.248131030 C5 C 0.759861540 -0.084896740 0.514807500 C6 C 0.773915070 -0.136623040 0.359507530 C7 C 0.777154760 -0.193625140 0.435966490 C8 C 0.797204170 -0.006356770 0.197206510 C9 C 0.727573000 0.132690060 0.426807460 C10 C 1.027953090 -0.114546450 0.143913070 C11 C 0.968470010 -0.033746030 0.211433480 C12 C 0.476892050 0.460286860 0.203295450 C13 C 0.715536930 0.326754700 0.197791840 C14 C 0.743580890 -0.144839030 0.045032500 C15 C 0.736173900 0.084046080 0.505562720 C16 C 0.487708040 0.223731090 0.273950810 C17 C 0.794459990 -0.366516240 0.445819000 C18 C 0.632976110 0.451221320 0.175913960 C19 C 0.402874590 0.346802950 0.251829450 C20 C 0.914416510 -0.170000630 0.061226590 C21 C 0.725429440 0.194537450 0.586906430 H1 H 0.553946410 -0.042023830 0.100565330 H2 H 0.783223180 -0.218676510 0.301832600 H3 H 0.714347680 0.258134250 0.421353570 H4 H 1.160815330 -0.133994330 0.155047070 H5 H 1.056211000 0.010581010 0.275956630 H6 H 0.836697630 0.318909180 0.176400120 H7 H 0.657031150 -0.189525850 -0.019689980 H8 H 0.428742600 0.133183380 0.310258400 H9 H 0.826713720 -0.430108430 0.387871110 H10 H 0.670886070 -0.442593910 0.456649960 H11 H 0.897905870 -0.360104440 0.503731650 H12 H 0.688363800 0.540413990 0.138048690 H13 H 0.279858040 0.354014620 0.271279640 H14 H 0.693770820 0.310619110 0.572336140 H15 H 0.851381220 0.225787730 0.635855780 H16 H 0.624235090 0.128477830 0.617591910 #END data_NPL2016_Tm_PEJJOF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.8866 _cell_length_b 13.1565 _cell_length_c 18.3931 _cell_angle_alpha 90.0 _cell_angle_beta 94.5691 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.234950040 0.244145800 0.291349640 Cl2 Cl -0.785857940 0.016925240 -0.029205430 O1 O -0.651569570 -0.194104020 0.505178320 C1 C -0.416157870 0.002418890 0.270170840 C2 C -0.709641530 -0.134098130 0.384686730 C3 C -0.581549210 -0.082851280 0.164479580 C4 C -0.508390700 0.004904360 0.197106810 C5 C -0.520163840 0.095996280 0.157252930 C6 C 0.045825700 0.173300170 0.285754760 C7 C 0.019925390 0.098998160 0.232161420 C8 C -0.225216240 0.136169680 0.329915230 C9 C -0.368838890 -0.062176710 0.396032610 C10 C -0.648055370 -0.086901510 0.327117450 C11 C -0.075982360 0.192865630 0.334555480 C12 C -0.423395180 -0.110154390 0.454769550 C13 C -0.254304640 0.060207610 0.276991650 C14 C -0.475046310 -0.048629320 0.328518520 C15 C -0.599094850 -0.150013890 0.452536330 C16 C -0.130633210 0.043854100 0.227576000 C17 C -0.312494780 -0.128683870 0.523460160 C18 C -0.678689170 0.012229710 0.058034530 C19 C -0.889275470 -0.171165340 0.384616770 C20 C -0.666221880 -0.079726030 0.095340510 C21 C -0.606001800 0.100394640 0.088469310 H1 H -0.568636200 -0.154696050 0.193050680 H2 H -0.462642760 0.164349170 0.180901770 H3 H 0.116102580 0.085096460 0.194570110 H4 H -0.321366510 0.151397930 0.367355140 H5 H -0.238371740 -0.036101510 0.397728190 H6 H -0.732537370 -0.072620460 0.278909550 H7 H -0.054545720 0.251807660 0.375265910 H8 H -0.152357920 -0.013337050 0.185506520 H9 H -0.188381620 -0.092631580 0.521322800 H10 H -0.294491830 -0.210224670 0.532763630 H11 H -0.373324430 -0.099802430 0.570663500 H12 H -0.963249540 -0.151356670 0.333926600 H13 H -0.950834060 -0.138965340 0.430562880 H14 H -0.891896350 -0.253650490 0.391894410 H15 H -0.720886520 -0.147902060 0.070327090 H16 H -0.616424750 0.171193360 0.058531160 #END data_NPL2016_Tm_PEJJOF02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 20.4596 _cell_length_b 10.817 _cell_length_c 8.3625 _cell_angle_alpha 88.0594 _cell_angle_beta 87.1522 _cell_angle_gamma 88.8335 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.254053330 0.694498320 0.225349550 Cl2 Cl 0.753037030 0.696202260 0.284157990 C1 C 0.443516420 1.186520730 0.185270000 C2 C 0.439786170 0.916194740 0.247889710 C3 C 0.325596210 0.780097930 0.233817430 C4 C 0.441579440 1.311549280 0.174619190 C5 C 0.381624380 0.952712220 0.331072430 C6 C 0.324805460 0.885365210 0.324920630 C7 C 0.438947820 0.808748100 0.158223720 C8 C 0.382378040 0.741121790 0.150088520 C9 C 0.387051890 1.384351030 0.100881750 C10 C 0.499906780 0.988543590 0.253669450 C11 C 0.551722490 1.187412000 0.303631520 C12 C 0.561979210 0.917193530 0.260284730 C13 C 0.679432590 0.781498360 0.275152800 C14 C 0.498152370 1.116668170 0.249048200 C15 C 0.551248990 1.312501270 0.300478390 C16 C 0.618644630 0.956033990 0.172624070 C17 C 0.677067560 0.888861770 0.179144970 C18 C 0.566014590 0.807699250 0.354891060 C19 C 0.624199320 0.740205130 0.363430340 C20 C 0.604585360 1.386457120 0.364888130 C21 C 0.495621160 1.383056620 0.234090020 O1 O 0.494445750 1.496800740 0.228222850 H1 H 0.404526880 1.135440390 0.136623240 H2 H 0.381505470 1.033338290 0.404269930 H3 H 0.280444850 0.913483590 0.390818280 H4 H 0.483038620 0.778974740 0.092339500 H5 H 0.382011060 0.659283920 0.079290460 H6 H 0.349821010 1.323725920 0.059665360 H7 H 0.405824530 1.442310150 -0.000117600 H8 H 0.364286650 1.447802090 0.187171060 H9 H 0.591869550 1.137075530 0.357098840 H10 H 0.616354200 1.038301690 0.095643910 H11 H 0.720261570 0.918764630 0.109742010 H12 H 0.523081830 0.776106780 0.424141000 H13 H 0.626997280 0.656717270 0.437936110 H14 H 0.643676880 1.326647810 0.409696170 H15 H 0.585173590 1.444394340 0.461537870 H16 H 0.625071760 1.450021200 0.271959850 #END data_NPL2016_Tm_PENCEN02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.8653 _cell_length_b 8.5194 _cell_length_c 14.9807 _cell_angle_alpha 81.568 _cell_angle_beta 76.2078 _cell_angle_gamma 86.2236 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051305280 0.670904030 0.184043750 C2 C 0.025688490 0.772290450 0.107655480 C3 C -0.192520560 0.856929950 0.105858520 C4 C -0.378101730 0.837394400 0.180564090 C5 C -0.360221030 0.732066310 0.262672570 C6 C -0.138735120 0.646174570 0.264480250 C7 C -0.546236750 0.709999990 0.339626100 C8 C -0.527323960 0.606042910 0.420268250 C9 C -0.305597900 0.520054110 0.422081990 C10 C -0.117566230 0.543774590 0.343115670 C11 C -0.714396610 0.583140660 0.498251150 C12 C -1.051288490 0.329099790 0.815948410 C13 C -1.025776900 0.227726040 0.892359210 C14 C -0.807539950 0.143097140 0.894139390 C15 C -0.621936120 0.162612750 0.819441380 C16 C -0.639766440 0.267929650 0.737326650 C17 C -0.861242570 0.353817140 0.735516210 C18 C -0.453741290 0.289989050 0.660376290 C19 C -0.472649150 0.393946050 0.579732220 C20 C -0.694376170 0.479934840 0.577918480 C21 C -0.882406660 0.456216150 0.656880850 C22 C -0.285579450 0.416850430 0.501750210 H1 H 0.216616000 0.606705400 0.185469990 H2 H 0.170956840 0.789776370 0.047349010 H3 H -0.208613050 0.936982330 0.044243020 H4 H -0.543624070 0.901434350 0.179337800 H5 H -0.711699120 0.774201840 0.338243930 H6 H 0.047959280 0.479622160 0.344437120 H7 H -0.879870110 0.647313090 0.496895190 H8 H -1.216578710 0.393315800 0.814500270 H9 H -1.171055590 0.210252160 0.952661360 H10 H -0.791436820 0.063042770 0.955754030 H11 H -0.456433150 0.098557280 0.820686580 H12 H -0.288281910 0.225786270 0.661760430 H13 H -1.047929170 0.520371600 0.655557380 H14 H -0.120110770 0.352671660 0.503106360 C23 C 0.462954550 0.688752440 0.781813820 C24 C 0.467197710 0.654958420 0.873096250 C25 C 0.651135310 0.711119930 0.906869450 C26 C 0.824819870 0.799243120 0.848251330 C27 C 0.828350720 0.838066040 0.751549960 C28 C 0.641686830 0.781073650 0.717270870 C29 C 1.002896580 0.927491880 0.690407780 C30 C 1.005174190 0.965248500 0.595236820 C31 C 0.818294700 0.908189230 0.560919380 C32 C 0.641603670 0.817175860 0.624072970 C33 C 1.180836520 1.055494010 0.533062830 C34 C 1.537288160 1.311879530 0.217946130 C35 C 1.533025880 1.345664580 0.126665020 C36 C 1.349086250 1.289501100 0.092893830 C37 C 1.175408670 1.201377930 0.151516730 C38 C 1.171892040 1.162563070 0.248217800 C39 C 1.358559900 1.219558360 0.282492910 C40 C 0.997348200 1.073138230 0.309359940 C41 C 0.995074710 1.035384630 0.404530790 C42 C 1.181954130 1.092442880 0.438848250 C43 C 1.358645030 1.183456150 0.375691770 C44 C 0.819410290 0.945137090 0.466704850 H15 H 0.323667440 0.646270740 0.756118620 H16 H 0.330832900 0.585011330 0.921077550 H17 H 0.650794370 0.682706070 0.979824430 H18 H 0.964333370 0.841888870 0.873745370 H19 H 1.142344730 0.970054240 0.716052390 H20 H 0.502086740 0.774563720 0.598490090 H21 H 1.320303580 1.098076820 0.558674860 H22 H 1.676580340 1.354366170 0.243636330 H23 H 1.669385680 1.415611660 0.078679900 H24 H 1.349423180 1.317912980 0.019939900 H25 H 1.035890250 1.158729320 0.126027640 H26 H 0.857901020 1.030574870 0.283717290 H27 H 1.498161930 1.226068260 0.401273680 H28 H 0.679944190 0.902554270 0.441092820 #END data_NPL2016_Tm_PENCEN05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.8669 _cell_length_b 8.5321 _cell_length_c 14.9963 _cell_angle_alpha 81.5134 _cell_angle_beta 76.1988 _cell_angle_gamma 86.2603 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175315630 0.200930520 0.151859250 C2 C 0.348968090 0.289084800 0.093286840 C3 C 0.532834700 0.345345050 0.126952310 C4 C 0.537020670 0.311576070 0.218165820 C5 C 0.358340090 0.219228330 0.282683720 C6 C 0.171748070 0.162144410 0.248491410 C7 C 0.358389740 0.183168030 0.375811250 C8 C 0.181769490 0.092138840 0.438957510 C9 C -0.005028480 0.034997210 0.404728530 C10 C -0.002723530 0.072705800 0.309626270 C11 C 0.180630200 0.055242010 0.533100840 C12 C -0.175334000 -0.200939700 0.848135300 C13 C -0.348965700 -0.289079730 0.906743000 C14 C -0.532815270 -0.345306960 0.873047600 C15 C -0.537017880 -0.311553180 0.781836510 C16 C -0.358347630 -0.219223140 0.717311370 C17 C -0.171761740 -0.162155750 0.751503150 C18 C -0.358394790 -0.183168120 0.624182980 C19 C -0.181764460 -0.092148360 0.561039770 C20 C 0.005035070 -0.035011940 0.595268860 C21 C 0.002725930 -0.072723630 0.690369290 C22 C -0.180622480 -0.055253710 0.466894530 H1 H 0.035899050 0.158247490 0.126401000 H2 H 0.349336890 0.317470550 0.020387590 H3 H 0.669129920 0.415309450 0.078969100 H4 H 0.676219800 0.354098880 0.243820120 H5 H 0.497840520 0.225837910 0.401332420 H6 H -0.142108520 0.030083780 0.284046390 H7 H 0.320039070 0.097887410 0.558645160 H8 H -0.035889200 -0.158248390 0.873575720 H9 H -0.349327390 -0.317460490 0.979640140 H10 H -0.669134510 -0.415263910 0.921023080 H11 H -0.676243500 -0.354072980 0.756196860 H12 H -0.497846470 -0.225836940 0.598661790 H13 H 0.142110560 -0.030107740 0.715952210 H14 H -0.320029690 -0.097903260 0.441351260 C23 C 0.050579440 0.670591730 0.184161290 C24 C 0.025043740 0.771887950 0.107807540 C25 C -0.193044890 0.856449160 0.106101220 C26 C -0.378470460 0.836944680 0.180809090 C27 C -0.360600500 0.731709140 0.262863910 C28 C -0.139278460 0.645888250 0.264599230 C29 C -0.546437780 0.709661060 0.339824950 C30 C -0.527476030 0.605785810 0.420408040 C31 C -0.305896480 0.519868150 0.422147340 C32 C -0.118064730 0.543568350 0.343174290 C33 C -0.714356360 0.582896480 0.498403150 C34 C -1.050748390 0.329047230 0.816002720 C35 C -1.025187460 0.227752170 0.892352610 C36 C -0.807094910 0.143197190 0.894057790 C37 C -0.621678790 0.162705440 0.819346840 C38 C -0.639569060 0.267939750 0.737293930 C39 C -0.860897960 0.353753400 0.735560780 C40 C -0.453735590 0.289986660 0.660331950 C41 C -0.472704080 0.393859700 0.579748900 C42 C -0.694282770 0.479775450 0.578011620 C43 C -0.882115500 0.456071070 0.656984810 C44 C -0.285822830 0.416748090 0.501754810 H15 H 0.215753610 0.606424870 0.185555510 H16 H 0.170181710 0.789350710 0.047501140 H17 H -0.209183390 0.936444830 0.044536240 H18 H -0.543859950 0.900948930 0.179617780 H19 H -0.711784980 0.773811690 0.338497770 H20 H 0.047348410 0.479469250 0.344440700 H21 H -0.879720590 0.647015760 0.497105120 H22 H -1.215931510 0.393205990 0.814613580 H23 H -1.170319840 0.210286600 0.952662050 H24 H -0.790946840 0.063204880 0.955623660 H25 H -0.456284270 0.098708260 0.820534040 H26 H -0.288387360 0.225837000 0.661658130 H27 H -1.047530670 0.520170300 0.655720320 H28 H -0.120462450 0.352625620 0.503052920 #END data_NPL2016_Tm_PENCEN10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.8644 _cell_length_b 8.5422 _cell_length_c 16.0943 _cell_angle_alpha 65.1408 _cell_angle_beta 79.7933 _cell_angle_gamma 86.202 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216108970 0.918520530 -0.001485250 C2 C 0.116464810 0.942179960 0.078028020 C3 C 0.225346500 0.887043430 0.157105460 C4 C 0.125516690 0.910957640 0.235571350 C5 C 0.235015660 0.855330530 0.316101730 C6 C 0.133072100 0.880436360 0.392343910 C7 C -0.086848820 0.963356460 0.393836030 C8 C -0.197648800 1.018464460 0.319032150 C9 C -0.097673440 0.995110320 0.237087030 C10 C -0.206600930 1.049908510 0.160027050 C11 C 0.107106880 0.973527620 -0.079563400 C12 C -0.216008530 1.081444170 0.001478770 C13 C -0.116344700 1.057775920 -0.078028840 C14 C -0.225326490 1.112946440 -0.157082850 C15 C -0.125540870 1.089049760 -0.235559050 C16 C -0.235078700 1.144689090 -0.316080910 C17 C -0.133175410 1.119599840 -0.392332450 C18 C 0.086743080 1.036684100 -0.393844440 C19 C 0.197580980 0.981562870 -0.319050110 C20 C 0.097654700 1.004897550 -0.237093750 C21 C 0.206644390 0.950079590 -0.160046620 C22 C -0.107005500 1.026436130 0.079554890 H1 H 0.382868560 0.855649550 -0.002643290 H2 H 0.392127240 0.824152330 0.156016790 H3 H 0.401682860 0.792505460 0.314878380 H4 H 0.217976740 0.837668670 0.452721330 H5 H -0.164599760 0.981915590 0.455315340 H6 H -0.364331030 1.081327080 0.320071550 H7 H -0.373375090 1.112784210 0.161188290 H8 H -0.382767230 1.144315250 0.002632810 H9 H -0.392101700 1.175831040 -0.155965380 H10 H -0.401744580 1.207510870 -0.314842650 H11 H -0.218111120 1.162376890 -0.452702460 H12 H 0.164462650 1.018136620 -0.455330290 H13 H 0.364261820 0.918704570 -0.320105380 H14 H 0.373417030 0.887208360 -0.161231730 C23 C 0.713848480 0.588424070 0.966603900 C24 C 0.620701730 0.531197720 1.060860340 C25 C 0.734125690 0.559154670 1.123919090 C26 C 0.640825410 0.502109640 1.217160770 C27 C 0.754906580 0.529989620 1.281604160 C28 C 0.659355680 0.472545230 1.372931450 C29 C 0.441728510 0.382555270 1.406852860 C30 C 0.326761510 0.352949980 1.348334520 C31 C 0.419959370 0.410779240 1.251587430 C32 C 0.306667320 0.382399410 1.190540490 C33 C 0.600474650 0.560255320 0.904524460 C34 C 0.286216860 0.411597070 1.033245270 C35 C 0.379352800 0.468819650 0.938988650 C36 C 0.265931720 0.440862630 0.875928920 C37 C 0.359236010 0.497910580 0.782688340 C38 C 0.245159630 0.470030490 0.718242990 C39 C 0.340713550 0.527476830 0.626916770 C40 C 0.558339870 0.617468840 0.592996400 C41 C 0.673302940 0.647072180 0.651516660 C42 C 0.580102030 0.589239970 0.748262660 C43 C 0.693391220 0.617620870 0.809309600 C44 C 0.399584810 0.439763940 1.095325620 H15 H 0.878866410 0.656660720 0.940884090 H16 H 0.899163330 0.627392620 1.098224440 H17 H 0.919826910 0.598208230 1.255803280 H18 H 0.747663510 0.494592480 1.420833880 H19 H 0.369090570 0.338049950 1.479840430 H20 H 0.161813340 0.284765160 1.373952190 H21 H 0.141637750 0.314150530 1.216300870 H22 H 0.121198980 0.343361420 1.058965100 H23 H 0.100894110 0.372625700 0.901622600 H24 H 0.080239300 0.401811900 0.744042880 H25 H 0.252407640 0.505429550 0.579013350 H26 H 0.630979790 0.661975100 0.520008870 H27 H 0.838250230 0.715258010 0.625901000 H28 H 0.858419880 0.685870800 0.783549230 #END data_NPL2016_Tm_PERYTN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,-y,-z 4 1/2-x,+y,1/2+z _cell_length_a 13.1503 _cell_length_b 13.7833 _cell_length_c 6.732 _cell_angle_alpha 90.3446 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091783460 0.229218670 0.302662240 C2 C -0.025028670 0.159396510 0.045486490 C3 C -0.002574490 0.248978140 0.174416780 C4 C -0.096298870 0.273272870 0.301735870 C5 C 0.021111800 0.337906360 0.045062280 N1 N 0.144615880 0.098365640 0.519141750 N2 N -0.145880530 0.108968150 -0.204181180 N3 N -0.145980520 0.407809110 0.514597680 N4 N 0.144522020 0.386747980 -0.199967350 O1 O 0.062429420 0.156726100 0.444922590 O2 O -0.104810320 0.187735690 -0.088675670 O3 O 0.115260310 0.036649480 0.628767710 O4 O -0.211105420 0.135141770 -0.314886560 O5 O 0.229133330 0.118608170 0.464840880 O6 O -0.110550280 0.029735260 -0.175433430 O7 O -0.065029050 0.347259360 0.440695350 O8 O 0.101978610 0.308677270 -0.086471620 O9 O -0.115181510 0.469801250 0.623528470 O10 O 0.210477960 0.359765620 -0.308849360 O11 O -0.230904390 0.388863190 0.460413110 O12 O 0.109260960 0.466251600 -0.172119160 H1 H 0.154459890 0.202929860 0.211608040 H2 H -0.049857410 0.098841830 0.136860760 H3 H 0.115193520 0.294721340 0.381913040 H4 H 0.042121960 0.138198450 -0.039227590 H5 H -0.158289610 0.299513660 0.209434330 H6 H 0.045142010 0.398996900 0.137099330 H7 H -0.121631850 0.209680150 0.383807090 H8 H -0.045213640 0.358593520 -0.042106140 #END data_NPL2016_Tm_PERYTN11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 9.5009 _cell_length_b 9.5008 _cell_length_c 6.6636 _cell_angle_alpha 90.0 _cell_angle_beta 90.0079 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.616583520 0.569363550 0.128426430 C2 C 0.387849860 0.430144080 0.129425100 C3 C 0.569880420 0.385211790 -0.131576450 C4 C 0.502065700 0.499578440 -0.000502840 C5 C 0.432683900 0.615108930 -0.128294440 O1 O 0.662942480 0.464084950 0.269198220 O2 O 0.858749500 0.596284960 0.305081420 O3 O 0.828935700 0.404814620 0.480251130 O4 O 0.341806780 0.535757610 0.269776270 O5 O 0.145270260 0.404560450 0.305589490 O6 O 0.176041520 0.595961020 0.480587210 O7 O 0.462439030 0.338875660 -0.268877530 O8 O 0.592622900 0.141754570 -0.306350490 O9 O 0.400592480 0.173576690 -0.479570020 O10 O 0.538808250 0.662485710 -0.266946370 O11 O 0.403198350 0.855304330 -0.308526710 O12 O 0.596197930 0.827320260 -0.480901080 N1 N 0.797344260 0.492438920 0.360073230 N2 N 0.207190000 0.508097390 0.360556990 N3 N 0.488849530 0.203945880 -0.359719870 N4 N 0.508467990 0.795327300 -0.361131000 H1 H 0.704103210 0.604170390 0.035469860 H2 H 0.573681330 0.658815640 0.210735850 H3 H 0.300188060 0.395220610 0.036815940 H4 H 0.430786690 0.340811570 0.212039120 H5 H 0.605995780 0.297735710 -0.039478180 H6 H 0.658159770 0.427862090 -0.216731900 H7 H 0.397431140 0.701779630 -0.034052270 H8 H 0.343563930 0.573023080 -0.212285950 #END data_NPL2016_Tm_PHENAZ04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.8914 _cell_length_b 5.9739 _cell_length_c 11.3842 _cell_angle_alpha 90.0 _cell_angle_beta 100.3634 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.799702710 0.054747160 0.955464380 N2 N 1.200301780 -0.054751000 1.044625600 C1 C 0.947649810 0.176612790 0.927106460 C2 C 0.848790360 -0.120979730 1.027675220 C3 C 0.697372030 -0.256906740 1.060923710 C4 C 0.904272600 0.365789080 0.850497140 C5 C 0.745241500 -0.436699980 1.134524070 C6 C 1.053643400 0.491696060 0.820786280 C7 C 1.052355640 -0.176625470 1.072985510 C8 C 1.151216060 0.120971900 0.972412790 C9 C 1.302624400 0.256911740 0.939155390 C10 C 1.095770810 -0.365800240 1.149600770 C11 C 1.254762950 0.436708820 0.865556010 C12 C 0.946359130 -0.491675410 1.179290810 H1 H 0.546012470 -0.211388140 1.025660480 H2 H 0.629883380 -0.539715740 1.159650960 H3 H 1.020220350 0.635366010 0.762547710 H4 H 0.750378900 0.403704600 0.817816240 H5 H 1.453986910 0.211394040 0.974414670 H6 H 1.370132050 0.539715650 0.840435060 H7 H 0.979760190 -0.635351970 1.237528410 H8 H 1.249658500 -0.403722540 1.182283650 #END data_NPL2016_Tm_PHENAZ11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.6 _cell_length_b 11.2093 _cell_length_c 6.8884 _cell_angle_alpha 90.0 _cell_angle_beta 102.0015 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027850770 0.150121560 0.323764070 C2 C 0.071156740 0.134994810 0.533400610 C3 C 0.012593800 0.182744900 0.671874910 C4 C -0.082938920 0.241778940 0.606141610 C5 C -0.125721770 0.256722930 0.399023690 C6 C -0.072159430 0.212350460 0.261566610 C7 C 0.173019210 0.049437480 0.253922770 C8 C 0.231579470 0.001686340 0.115441230 C9 C 0.327110420 -0.057348770 0.181170340 C10 C 0.369896020 -0.072292660 0.388291520 C11 C 0.316337460 -0.027922130 0.525752840 C12 C 0.216323310 0.034310500 0.463563040 N1 N 0.079479220 0.107097540 0.187392860 N2 N 0.164697680 0.077333660 0.599934510 H1 H 0.046917320 0.170113830 0.828162260 H2 H -0.127281680 0.277981410 0.711686440 H3 H -0.201709710 0.303979610 0.351368440 H4 H -0.102767650 0.222400590 0.103492090 H5 H 0.197252200 0.014318150 -0.040844510 H6 H 0.371452360 -0.093553400 0.075625300 H7 H 0.445884050 -0.119550170 0.435938870 H8 H 0.346945720 -0.037973330 0.683828280 #END data_NPL2016_Tm_PHENOL03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 6.0684 _cell_length_b 9.7642 _cell_length_c 15.3147 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 88.0779 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.848212620 0.504739040 0.249177750 C1 C 0.901978510 0.414461220 0.183720590 C2 C 1.099506240 0.419245970 0.137328300 C3 C 1.143939790 0.324960250 0.070868710 C4 C 0.992323560 0.226275120 0.050010730 C5 C 0.794938290 0.222594250 0.096477040 C6 C 0.749010840 0.315863790 0.163079760 H1 H 0.973526890 0.559997330 0.260456830 H2 H 1.217949650 0.496436110 0.153135170 H3 H 1.297954050 0.329272540 0.035291180 H4 H 1.027230880 0.153177440 -0.001761460 H5 H 0.675504520 0.146222450 0.080843690 H6 H 0.596642590 0.314104950 0.199796690 O2 O 0.538041530 0.492625600 0.380680400 C7 C 0.579406890 0.396198210 0.443823530 C8 C 0.773234140 0.315195870 0.445942850 C9 C 0.806081820 0.219149450 0.512312880 C10 C 0.647343080 0.203568620 0.576810980 C11 C 0.454394100 0.285230400 0.574329080 C12 C 0.419542750 0.381215220 0.508353970 H7 H 0.655819630 0.487331440 0.338581430 H8 H 0.897879600 0.327255640 0.395885930 H9 H 0.956987090 0.156557510 0.513380720 H10 H 0.673409590 0.128872020 0.628375960 H11 H 0.329531160 0.274078990 0.624205890 H12 H 0.270501950 0.445219430 0.505532250 O3 O 0.183449630 0.656289380 0.318770600 C13 C 0.217696130 0.793645480 0.324796080 C14 C 0.054106820 0.883100030 0.291603980 C15 C 0.081356850 1.023657980 0.295944200 C16 C 0.270118040 1.076464370 0.333343630 C17 C 0.432306290 0.986691790 0.366468630 C18 C 0.407092340 0.845585020 0.362338290 H13 H 0.302401780 0.607751040 0.348268830 H14 H -0.091711580 0.840630090 0.262920800 H15 H -0.046261480 1.092541150 0.270006510 H16 H 0.290244160 1.186133110 0.336606050 H17 H 0.579906770 1.026135510 0.395751690 H18 H 0.534376400 0.775914910 0.388088430 #END data_NPL2016_Tm_PHENOL11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.632 _cell_length_b 5.2538 _cell_length_c 12.6961 _cell_angle_alpha 90.0 _cell_angle_beta 93.2906 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.709958430 0.453791320 0.301183610 C1 C 0.694908470 0.423305440 0.194289020 C2 C 0.630327410 0.232372300 0.149059950 C3 C 0.616665230 0.213531960 0.039706150 C4 C 0.666019840 0.385504650 -0.024922030 C5 C 0.729632820 0.577165070 0.020955510 C6 C 0.744382830 0.596897340 0.129964180 H1 H 0.686181740 0.300798400 0.334249270 H2 H 0.590866640 0.099260800 0.199216550 H3 H 0.566708650 0.064047820 0.005232210 H4 H 0.655040370 0.370757280 -0.109931080 H5 H 0.768418360 0.712362460 -0.028552250 H6 H 0.793787500 0.744167060 0.166729440 O2 O 0.679074770 0.955461090 0.396494790 C7 C 0.664270080 0.920524650 0.501506120 C8 C 0.713840220 0.725031330 0.560150460 C9 C 0.697480740 0.702217570 0.667285410 C10 C 0.633093690 0.874957500 0.716698960 C11 C 0.584784680 1.071356470 0.657743200 C12 C 0.599915420 1.094939310 0.550610240 H7 H 0.706471470 0.799515490 0.369000970 H8 H 0.765080600 0.591630130 0.522115830 H9 H 0.735893180 0.549164310 0.712157830 H10 H 0.620764440 0.857166370 0.800093450 H11 H 0.534554520 1.207195170 0.695375220 H12 H 0.562669910 1.245851120 0.503698470 O3 O 0.019317690 0.850824940 0.452777470 C13 C 0.021261670 0.886399030 0.346068510 C14 C -0.035807000 1.080054380 0.293329040 C15 C -0.032345880 1.103803820 0.184329960 C16 C 0.026624980 0.933906860 0.127331620 C17 C 0.082552730 0.739393080 0.180538490 C18 C 0.080270930 0.714849350 0.289379220 H13 H -0.007151980 1.004505410 0.483117610 H14 H -0.082802540 1.211353740 0.337392170 H15 H -0.076539610 1.255397880 0.144038080 H16 H 0.028937520 0.952436290 0.042536950 H17 H 0.128682140 0.605772610 0.136993670 H18 H 0.123544340 0.565351680 0.331845760 #END data_NPL2016_Tm_PHISCY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 16.6425 _cell_length_b 13.941 _cell_length_c 10.3467 _cell_angle_alpha 89.9649 _cell_angle_beta 131.067 _cell_angle_gamma 90.0368 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.349341280 0.131071410 0.213377580 O2 O 0.499985690 -0.152517180 0.249234730 O3 O 0.651783360 0.130876040 0.286919140 N1 N 0.415530230 -0.011797910 0.209337130 N2 N 0.500676410 0.134223250 0.250461150 N3 N 0.585003800 -0.011988450 0.289983560 C1 C 0.416965170 0.087993120 0.226158570 C2 C 0.567881460 0.286878060 0.405292220 C3 C 0.567705690 0.386659980 0.404937170 C4 C 0.323634980 -0.063405180 0.159674020 C5 C 0.255888240 -0.107263850 -0.000128090 C6 C 0.167557570 -0.157677300 -0.048775200 C7 C 0.147248900 -0.163470530 0.061873170 C8 C 0.215570650 -0.119023450 0.221636430 C9 C 0.304368860 -0.069023850 0.271322650 C10 C 0.500228850 -0.066148520 0.249762570 C11 C 0.585392140 0.088080590 0.277976230 C12 C 0.500724470 0.237862650 0.250583430 C13 C 0.433247340 0.286835170 0.095839180 C14 C 0.432993310 0.386617330 0.096090850 C15 C 0.500239840 0.436537860 0.250489900 C16 C 0.676685140 -0.063910560 0.339579030 C17 C 0.744894420 -0.107220250 0.499872440 C18 C 0.833005130 -0.157815140 0.548218920 C19 C 0.852666030 -0.164255830 0.436809100 C20 C 0.783949240 -0.120260870 0.276632690 C21 C 0.695362690 -0.070090400 0.227257470 H1 H 0.619826870 0.247043300 0.524242230 H2 H 0.620098540 0.425350010 0.525149260 H3 H 0.272871450 -0.102399000 -0.084561580 H4 H 0.114725900 -0.192339870 -0.172967990 H5 H 0.078291250 -0.202584050 0.023674850 H6 H 0.199868690 -0.123277150 0.307845010 H7 H 0.357810400 -0.033820560 0.394741940 H8 H 0.381410660 0.246945210 -0.023022070 H9 H 0.380377950 0.425273040 -0.024158150 H10 H 0.500046210 0.514260580 0.250451330 H11 H 0.728404430 -0.101859880 0.584901520 H12 H 0.886178720 -0.192090210 0.672768460 H13 H 0.921451920 -0.203508570 0.474753610 H14 H 0.799185660 -0.125004310 0.189875930 H15 H 0.641555380 -0.035232130 0.103525380 #END data_NPL2016_Tm_PHISCY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.2286 _cell_length_b 37.4194 _cell_length_c 7.7153 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.600610480 0.467632400 0.597092740 O2 O 0.667122740 0.581594370 0.565206640 O3 O 0.730011540 0.505598700 0.986596450 N1 N 0.666852170 0.485310110 0.790290700 N2 N 0.633025570 0.524839480 0.578278130 N3 N 0.699701590 0.544730020 0.779234160 C1 C 0.630890250 0.490627640 0.650772380 C2 C 0.666865400 0.552784550 0.634801520 C3 C 0.702002170 0.511233720 0.860546620 C4 C 0.667124010 0.450403900 0.870452030 C5 C 0.712570130 0.428240840 0.848444330 C6 C 0.712989100 0.394727820 0.926443590 C7 C 0.668009650 0.383553370 1.024928920 C8 C 0.622609890 0.405975840 1.045877990 C9 C 0.622143360 0.439596760 0.968965350 C10 C 0.597924790 0.531752300 0.430522800 C11 C 0.542399110 0.539171200 0.456654640 C12 C 0.508633910 0.545722570 0.314311580 C13 C 0.530606450 0.544928130 0.147535980 C14 C 0.586397140 0.537512450 0.122929250 C15 C 0.620260290 0.530817320 0.264862980 C16 C 0.731766080 0.573386460 0.854406530 C17 C 0.705230310 0.604139230 0.911692590 C18 C 0.736201480 0.631855680 0.982139420 C19 C 0.793322760 0.628754430 0.995560510 C20 C 0.819512370 0.597860770 0.937575810 C21 C 0.788810940 0.570147240 0.865914680 H1 H 0.747263500 0.437300550 0.771727830 H2 H 0.748402030 0.377377420 0.910142160 H3 H 0.668336620 0.357409690 1.085306900 H4 H 0.587545950 0.397342230 1.122279600 H5 H 0.587120570 0.457280490 0.983998470 H6 H 0.525955450 0.539644360 0.587118160 H7 H 0.465241440 0.551444330 0.333725930 H8 H 0.504270110 0.550079060 0.036813350 H9 H 0.603580440 0.536914770 -0.006663770 H10 H 0.663719920 0.525061930 0.247965940 H11 H 0.660896090 0.606457680 0.899713130 H12 H 0.715608300 0.655878730 1.026390760 H13 H 0.817345380 0.650357170 1.050824940 H14 H 0.863932570 0.595290610 0.947682570 H15 H 0.808792880 0.546013210 0.821107720 #END data_NPL2016_Tm_PHTGLY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.381 _cell_length_b 8.1399 _cell_length_c 15.5663 _cell_angle_alpha 90.0 _cell_angle_beta 95.5393 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125752970 0.168703240 0.684625520 C2 C 0.285942520 0.163177620 0.497877800 C3 C 0.480007110 0.323473540 0.407088180 C4 C 0.745433870 0.368001840 0.481524500 C5 C 0.549574010 0.223564220 0.552550780 C6 C 0.190689900 0.032210480 0.629043550 C7 C 0.439784390 0.242305340 0.480042010 C8 C 0.635410070 0.386646540 0.408800920 C9 C 0.703659210 0.285503570 0.554877510 C10 C 0.469595270 0.132818750 0.619665650 O1 O -0.018910680 0.211556260 0.806135560 O2 O 0.161381860 0.152564080 0.452569200 O3 O 0.127687940 0.311892990 0.665104720 O4 O 0.520135820 0.095756890 0.692330330 N1 N 0.077883660 0.109081120 0.761021650 N2 N 0.315485010 0.095834140 0.581162960 H1 H 0.093690240 -0.010294810 0.582403910 H2 H 0.393541040 0.337453230 0.351229190 H3 H 0.864884370 0.418645570 0.480955380 H4 H 0.051464260 0.246500670 0.855443400 H5 H 0.237506260 -0.070764340 0.668686950 H6 H 0.671282560 0.451451700 0.352986820 H7 H 0.787772140 0.270548210 0.611656350 H8 H 0.040682270 -0.009188610 0.762583570 #END data_NPL2016_Tm_PHTGLY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6168 _cell_length_b 17.1258 _cell_length_c 8.2579 _cell_angle_alpha 90.0 _cell_angle_beta 120.5053 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.591553550 0.195763850 0.440104950 C2 C 0.966687990 0.104769520 0.634820310 C3 C 1.174220430 0.010866980 0.908513600 C4 C 1.044847780 -0.117887430 0.885180450 C5 C 0.878382890 -0.023020370 0.649528220 C6 C 0.685962900 0.151184170 0.351729640 C7 C 1.018686260 0.030279740 0.743110100 C8 C 1.185517460 -0.064460340 0.978954050 C9 C 0.888319720 -0.097718010 0.717960120 C10 C 0.731232520 0.015531710 0.478323220 O1 O 0.422542460 0.309246230 0.404441780 O2 O 1.047795400 0.165601750 0.667906220 O3 O 0.610830350 0.179461950 0.590915600 O4 O 0.585578530 -0.009365150 0.362087060 N1 N 0.474807590 0.252193580 0.319339470 N2 N 0.797169310 0.090208850 0.475447840 H1 H 0.770714840 0.191014070 0.326844220 H2 H 1.282123090 0.052839660 0.980069610 H3 H 1.057429850 -0.175791850 0.943486100 H4 H 0.293113090 0.310561770 0.326707900 H5 H 0.585524530 0.124896720 0.218934940 H6 H 1.304974990 -0.081774500 1.108501070 H7 H 0.778276680 -0.138551430 0.644281970 H8 H 0.514799490 0.277955420 0.235734920 #END data_NPL2016_Tm_PHTRPL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 16.7559 _cell_length_b 10.5625 _cell_length_c 9.4753 _cell_angle_alpha 87.44 _cell_angle_beta 104.738 _cell_angle_gamma 90.7064 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070852480 0.449332730 0.341953270 C2 C 0.106889470 0.326901770 0.303719710 C3 C 0.052704820 0.210270440 0.315706240 C4 C 0.090084860 0.087391350 0.278144360 C5 C 0.178628160 0.064555760 0.371877850 C6 C 0.215970520 -0.058919930 0.339496610 C7 C 0.160693990 -0.172288700 0.353480640 C8 C 0.072989480 -0.150993130 0.258190910 C9 C 0.034316310 -0.027851950 0.290900060 C10 C -0.017049980 0.470578440 0.248247500 C11 C -0.071607400 0.355228400 0.259517220 C12 C -0.036035580 0.231705120 0.220582780 C13 C -0.091640960 0.116252810 0.231333670 C14 C -0.180109980 0.134873510 0.135720500 C15 C -0.235935500 0.021281970 0.147470730 C16 C -0.199160750 -0.100848420 0.110843940 C17 C -0.110774540 -0.120776920 0.203974710 C18 C -0.054015020 -0.006817740 0.194442850 H1 H 0.110375540 0.529920880 0.328631890 H2 H 0.070222180 0.443006310 0.457593340 H3 H 0.168759060 0.313113040 0.375000750 H4 H 0.113898570 0.336582040 0.191569840 H5 H 0.049175560 0.198873580 0.430064750 H6 H 0.092668740 0.097831520 0.163214180 H7 H 0.177908170 0.062473910 0.487593860 H8 H 0.218511870 0.143367020 0.355581170 H9 H 0.277685250 -0.072501130 0.412369910 H10 H 0.223808730 -0.051669660 0.227869330 H11 H 0.158517550 -0.186442950 0.467909610 H12 H 0.186362200 -0.259191100 0.324145040 H13 H 0.034805280 -0.232099100 0.274302210 H14 H 0.073785830 -0.147386070 0.142505640 H15 H 0.030346570 -0.036378000 0.405200160 H16 H -0.043853020 0.555351970 0.280177260 H17 H -0.015576160 0.487695280 0.133833710 H18 H -0.133236080 0.372666570 0.188796330 H19 H -0.078693830 0.343835450 0.371519490 H20 H -0.032402620 0.242870100 0.106249510 H21 H -0.095167710 0.104998810 0.345728530 H22 H -0.177699020 0.150912620 0.021514010 H23 H -0.207452050 0.219722700 0.165481630 H24 H -0.297662940 0.037581720 0.075675160 H25 H -0.243270570 0.011866520 0.259319930 H26 H -0.198798660 -0.095566180 -0.004942160 H27 H -0.237421980 -0.182586380 0.125772030 H28 H -0.085654980 -0.205811570 0.170055630 H29 H -0.111604870 -0.138617150 0.318719080 H30 H -0.049873230 0.005021140 0.080438200 #END data_NPL2016_Tm_PHTRPL03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 19.1092 _cell_length_b 15.5277 _cell_length_c 5.3658 _cell_angle_alpha 90.0 _cell_angle_beta 95.3209 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.524048990 0.179587890 0.684371720 C2 C 0.500366430 0.248620410 0.487081430 C3 C 0.557429850 0.317983290 0.470606620 C4 C 0.628307490 0.277565180 0.416710600 C5 C 0.651884890 0.207753090 0.610815960 C6 C 0.594342880 0.138595330 0.627837340 C7 C 0.465977820 0.112201160 0.706833190 C8 C 0.395799070 0.152575050 0.759130010 C9 C 0.372116980 0.219213880 0.559799470 C10 C 0.429020960 0.287479970 0.538431020 C11 C 0.535332280 0.387953270 0.276146570 C12 C 0.591498650 0.457500210 0.261087550 C13 C 0.661683020 0.417795300 0.207485230 C14 C 0.684380180 0.347960560 0.399370120 C15 C 0.722052390 0.165941740 0.558402640 C16 C 0.745687810 0.095733150 0.747797970 C17 C 0.688797910 0.027234580 0.760635690 C18 C 0.619236510 0.068214580 0.817524740 H1 H 0.532990780 0.212591830 0.866233630 H2 H 0.493204330 0.215968540 0.304277250 H3 H 0.565440280 0.349457580 0.654959950 H4 H 0.620199670 0.245827740 0.232767240 H5 H 0.659779930 0.239406060 0.794951240 H6 H 0.585756740 0.107824390 0.442571600 H7 H 0.482077330 0.066300190 0.855217440 H8 H 0.458899740 0.075134380 0.531888070 H9 H 0.401724380 0.183961330 0.943145450 H10 H 0.355936090 0.102377570 0.769127750 H11 H 0.323131370 0.250078800 0.602496430 H12 H 0.361089030 0.186885280 0.378544880 H13 H 0.411125540 0.332808390 0.390598670 H14 H 0.435914780 0.324710600 0.713093580 H15 H 0.486400780 0.418291430 0.319549510 H16 H 0.524523150 0.357278170 0.092113200 H17 H 0.598211940 0.492286560 0.439745940 H18 H 0.574149650 0.504957640 0.117621100 H19 H 0.702432350 0.467341790 0.207447320 H20 H 0.656476480 0.389273280 0.019561370 H21 H 0.733705940 0.319570570 0.352239040 H22 H 0.695295690 0.377625640 0.584798560 H23 H 0.763181780 0.214696870 0.558512020 H24 H 0.716231600 0.138049300 0.369459410 H25 H 0.756967020 0.125029700 0.933313830 H26 H 0.794833210 0.066694150 0.699296650 H27 H 0.705055680 -0.021328070 0.902176760 H28 H 0.681217740 -0.006617580 0.580610980 H29 H 0.579293810 0.018168360 0.822346870 H30 H 0.625447750 0.096911090 1.005458220 #END data_NPL2016_Tm_PICAMD02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5363 _cell_length_b 7.2845 _cell_length_c 16.287 _cell_angle_alpha 90.0 _cell_angle_beta 101.0127 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.183482660 0.820966640 0.957813940 N1 N -0.282952990 0.548863830 0.836154230 N2 N -0.234194690 0.847440400 0.936549590 C1 C -0.059594050 0.583423450 0.881725490 C2 C 0.133205810 0.457440440 0.892458340 C3 C 0.093205920 0.288711630 0.852383600 C4 C -0.136763940 0.252810250 0.803426190 C5 C -0.318518170 0.387068050 0.797325580 C6 C -0.021749880 0.764316690 0.927845480 H1 H -0.227482590 0.968086600 0.967015630 H2 H -0.396962140 0.799391310 0.905566630 H3 H 0.307651640 0.495355240 0.930884490 H4 H 0.238353390 0.186851360 0.859280320 H5 H -0.175923620 0.123322250 0.770938970 H6 H -0.500549450 0.363353440 0.760158910 #END data_NPL2016_Tm_PICAMD03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.2431 _cell_length_b 11.1063 _cell_length_c 20.1951 _cell_angle_alpha 90.0 _cell_angle_beta 94.5024 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345774690 0.350925390 0.206765060 C2 C 0.547113270 0.296232670 0.210106660 C3 C 0.612897030 0.231052020 0.266813700 C4 C 0.475504750 0.223244990 0.317695930 C5 C 0.277077280 0.280989360 0.309604450 C6 C 0.271879230 0.422198310 0.145392000 N1 N 0.212103590 0.343554300 0.255314140 N2 N 0.064902150 0.459767650 0.144338060 O1 O 0.391175900 0.441472010 0.101570020 H1 H 0.645454140 0.306591470 0.168708590 H2 H 0.768335350 0.187102550 0.271318020 H3 H 0.520255240 0.173494890 0.362792630 H4 H 0.165750910 0.276763680 0.348225510 H5 H 0.013739960 0.522120110 0.110527990 H6 H -0.013201810 0.448871230 0.185824860 C7 C 1.008617630 0.795006430 0.966086750 C8 C 0.811299260 0.851035080 0.971787440 C9 C 0.752287900 0.944568630 0.928440460 C10 C 0.891823780 0.977860470 0.881175520 C11 C 1.084893620 0.915576390 0.879088500 C12 C 1.073378220 0.691935240 1.012275750 N3 N 1.143122780 0.825609540 0.920416320 N4 N 1.265990910 0.642498380 1.001484320 O2 O 0.960360470 0.659613560 1.055565770 H7 H 0.711249250 0.820227850 1.009733040 H8 H 0.600248730 0.990593980 0.931339310 H9 H 0.852428860 1.050239580 0.846396960 H10 H 1.197122580 0.938685300 0.842664350 H11 H 1.339543850 0.664421400 0.960475460 H12 H 1.312699180 0.568773740 1.027803280 #END data_NPL2016_Tm_PIFZAG # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.5616 _cell_length_b 20.7335 _cell_length_c 9.6873 _cell_angle_alpha 90.0 _cell_angle_beta 95.9616 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112072580 0.561870000 0.724331590 C2 C 0.210558490 0.578867800 0.472058280 C3 C -0.070285450 0.660277120 0.334833610 C4 C -0.368817150 0.742075120 0.458152050 C5 C 0.205893700 0.516891630 0.844006540 C6 C -0.535961510 0.804257630 0.425586970 N1 N 0.251586060 0.550932390 0.606069450 N2 N 0.013038090 0.629965750 0.460545020 N3 N -0.254851740 0.714665960 0.344518700 O1 O -0.072908950 0.603430180 0.731754800 O2 O 0.347021250 0.557592260 0.382467350 O3 O 0.000099720 0.645266090 0.222892220 O4 O -0.331167650 0.719473620 0.574121850 H1 H 0.399368020 0.514564330 0.610521970 H2 H -0.081137150 0.644595080 0.547232140 H3 H -0.304967090 0.736006960 0.251380730 H4 H 0.222976180 0.544761210 0.939852170 H5 H 0.414392360 0.492387810 0.834204760 H6 H 0.033901120 0.480607500 0.850168200 H7 H -0.378546130 0.844000730 0.424364690 H8 H -0.677771560 0.813255540 0.507145350 H9 H -0.667937680 0.802777880 0.324894760 #END data_NPL2016_Tm_PIFZAG01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.4983 _cell_length_b 5.4306 _cell_length_c 14.0778 _cell_angle_alpha 90.0 _cell_angle_beta 110.5839 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.056782690 0.246055120 0.077830110 O2 O 0.181056200 -0.134439030 0.195991230 O3 O 0.248640940 0.219027780 -0.111531600 O4 O 0.378506410 -0.204559640 0.013664050 N1 N 0.207569030 0.036084080 0.054809240 N2 N 0.320826160 -0.291406780 0.147261550 N3 N 0.111457790 0.360527510 -0.052327790 C1 C 0.121135090 0.210803890 0.032659970 C2 C 0.173683310 0.365909720 -0.116619730 C3 C 0.229878340 -0.124777920 0.136087500 C4 C 0.386625900 -0.329445930 0.087361070 C5 C 0.143230050 0.576026640 -0.192164960 C6 C 0.469736080 -0.542544510 0.120215740 H1 H 0.333402450 -0.405140920 0.206900290 H2 H 0.049751430 0.488830160 -0.063764110 H3 H 0.255676900 0.023115840 0.008870610 H4 H 0.470266930 -0.633438440 0.189468490 H5 H 0.447396980 -0.676860670 0.058606180 H6 H 0.145865540 0.508572150 -0.264188860 H7 H 0.059653940 0.656971710 -0.203846180 H8 H 0.208315020 0.719201980 -0.164575040 H9 H 0.555323880 -0.474448860 0.130918340 #END data_NPL2016_Tm_PIMELA05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.6792 _cell_length_b 9.8261 _cell_length_c 16.0788 _cell_angle_alpha 90.0 _cell_angle_beta 107.6958 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.734080800 0.402258330 0.504346010 O2 O 0.526709860 0.515015450 0.382781030 O3 O 1.356713700 0.526542050 0.074467330 O4 O 1.385451320 0.324647250 0.012735990 C1 C 0.688606280 0.419046390 0.426892520 C2 C 0.793127280 0.336647580 0.367103390 C3 C 0.874792480 0.420386730 0.300231390 C4 C 0.979476880 0.331109840 0.241932890 C5 C 1.082065780 0.414346180 0.180377840 C6 C 1.190972770 0.325242140 0.123553680 C7 C 1.316461970 0.406056320 0.069230400 H1 H 0.454621950 0.556061230 0.424130380 H2 H 0.648671340 0.264615280 0.332800780 H3 H 0.945947710 0.277147060 0.408759540 H4 H 1.015581740 0.493981740 0.334746200 H5 H 0.718403710 0.479633840 0.260253070 H6 H 1.126865850 0.266487820 0.283023750 H7 H 0.835221670 0.261690060 0.204064880 H8 H 1.225013400 0.483926180 0.218173570 H9 H 0.936559330 0.478812740 0.138584520 H10 H 1.329714200 0.255196270 0.163711430 H11 H 1.050501720 0.260481660 0.079603980 H12 H 1.474852670 0.379346440 -0.017687770 #END data_NPL2016_Tm_PIMELA07 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 17.4683 _cell_length_b 4.7896 _cell_length_c 10.4662 _cell_angle_alpha 90.2004 _cell_angle_beta 101.7234 _cell_angle_gamma 90.2164 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.249362120 0.058382940 0.109811250 O2 O 0.158959870 -0.262348810 0.025124170 O3 O -0.249323770 0.056805340 0.390392640 O4 O -0.159111920 -0.261721610 0.473916350 C1 C 0.060389920 -0.059107940 0.199159750 C2 C 0.121949760 0.118668190 0.151874810 C3 C 0.176571540 -0.053772020 0.089103360 C4 C 0.000085240 0.117602690 0.249831310 C5 C -0.060413650 -0.059436030 0.300281500 C6 C -0.122251680 0.117691180 0.346584060 C7 C -0.176711040 -0.054329780 0.410142390 H1 H 0.279396270 -0.045087290 0.057447030 H2 H 0.031361870 -0.193301510 0.118998970 H3 H 0.029937020 0.255974810 0.328230900 H4 H 0.093538780 0.266431030 0.077432460 H5 H 0.089493580 -0.198983180 0.276377590 H6 H 0.156248350 0.243584060 0.230850740 H7 H -0.279168210 -0.046017600 0.443292380 H8 H -0.031596430 -0.190824770 0.380906640 H9 H -0.029640660 0.254430990 0.171523370 H10 H -0.094104460 0.269166780 0.420386250 H11 H -0.089266070 -0.202076860 0.223205330 H12 H -0.156656740 0.238502980 0.266984880 #END data_NPL2016_Tm_PIMTAZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.8313 _cell_length_b 9.7426 _cell_length_c 11.5041 _cell_angle_alpha 90.0 _cell_angle_beta 105.7129 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.650277980 0.298155250 0.660678850 N1 N 0.648469790 0.094422480 0.810450130 N2 N 0.731381630 0.294262760 0.909530060 C1 C 0.585801520 0.127946330 0.598267910 C2 C 0.546651280 0.049704780 0.700490370 C3 C 0.629654310 0.074361190 0.931289430 C4 C 0.727985540 0.189186470 1.002834800 C5 C 0.685095110 0.232778660 0.809038890 C6 C 0.677865770 0.247230200 1.105580030 C7 C 0.748126820 0.215900550 1.225051570 C8 C 0.700167530 0.267246890 1.319910830 C9 C 0.581682740 0.351726430 1.295929240 C10 C 0.511901400 0.384963470 1.176787990 C11 C 0.559819140 0.333251150 1.082352700 H1 H 0.495520780 0.141733410 0.519963070 H2 H 0.670542920 0.076238940 0.571042370 H3 H 0.553055080 -0.061020420 0.688114660 H4 H 0.438091870 0.075303020 0.702323630 H5 H 0.519196380 0.092917160 0.931003810 H6 H 0.660622030 -0.028277510 0.966388800 H7 H 0.835158470 0.148500340 1.038468980 H8 H 0.841240430 0.150971380 1.243998300 H9 H 0.755836560 0.241952860 1.412313150 H10 H 0.544410270 0.392304920 1.369498220 H11 H 0.420589180 0.452116930 1.157649380 H12 H 0.507721720 0.361396690 0.989893440 #END data_NPL2016_Tm_PIMTAZ02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.9018 _cell_length_b 9.1779 _cell_length_c 12.3267 _cell_angle_alpha 90.0 _cell_angle_beta 108.1636 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.232224810 0.164450250 0.750815910 C1 C 0.241953430 0.335337960 0.833636060 C2 C 0.178181040 0.429748190 0.770427180 C3 C 0.102983450 0.440431940 0.558873150 C4 C 0.105598220 0.329924520 0.463855900 C5 C 0.179434440 0.256270630 0.627586880 C6 C 0.033349310 0.277654810 0.392751590 C7 C 0.004974260 0.319113850 0.278726930 C8 C -0.062151350 0.272605420 0.213600110 C9 C -0.101384430 0.182824610 0.262035730 C10 C -0.073019710 0.139316880 0.375604080 C11 C -0.006106530 0.186151570 0.440344330 N1 N 0.167409580 0.401298400 0.650392710 N2 N 0.149737640 0.207302340 0.527615990 H1 H 0.291392860 0.387576330 0.835083310 H2 H 0.243072640 0.309894960 0.920418470 H3 H 0.189186830 0.544960450 0.790392680 H4 H 0.131407500 0.398458980 0.794820320 H5 H 0.103415400 0.553749480 0.532462410 H6 H 0.055927890 0.421689760 0.585691010 H7 H 0.132691750 0.378983440 0.407976660 H8 H 0.035690580 0.388274440 0.240547900 H9 H -0.083505630 0.305840400 0.125081800 H10 H -0.153505700 0.146016350 0.211567980 H11 H -0.102974020 0.067867380 0.413382070 H12 H 0.016610120 0.149608360 0.527744110 S2 S 0.265995450 0.832018080 0.005803190 C12 C 0.259772880 0.664857170 0.086074450 C13 C 0.327263590 0.577803990 0.096272050 C14 C 0.408375770 0.568112160 -0.030227460 C15 C 0.405481780 0.673244750 -0.131114730 C16 C 0.326239960 0.744472880 -0.052034500 C17 C 0.477152680 0.727952800 -0.130152220 C18 C 0.505474640 0.688174890 -0.216046680 C19 C 0.571944960 0.737782310 -0.214555170 C20 C 0.610538480 0.829094930 -0.127208090 C21 C 0.582201140 0.871014460 -0.041788590 C22 C 0.515944290 0.821058760 -0.043473450 N3 N 0.341182170 0.602535770 -0.011005150 N4 N 0.357960130 0.793719010 -0.119321770 H13 H 0.255445260 0.695287770 0.168965330 H14 H 0.212810400 0.604486400 0.037887990 H15 H 0.371302120 0.617247790 0.169069330 H16 H 0.319308050 0.462068720 0.108894210 H17 H 0.453207650 0.594998390 0.045531080 H18 H 0.411877860 0.453735850 -0.051805420 H19 H 0.380167850 0.617846030 -0.212369700 H20 H 0.475224280 0.617875630 -0.284702200 H21 H 0.593291010 0.705781760 -0.281872370 H22 H 0.662144460 0.868305900 -0.125972950 H23 H 0.611645460 0.943593480 0.025703220 H24 H 0.493248630 0.856319870 0.021440110 #END data_NPL2016_Tm_PROGST10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.8072 _cell_length_b 13.8447 _cell_length_c 10.4557 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125985750 0.476668890 0.507090300 C2 C 0.216505390 0.402833330 0.507858040 C3 C 0.353477120 0.534640180 0.561590320 C4 C 0.447374490 0.594098040 0.514414730 C5 C 0.539480630 0.527736480 0.481545300 C6 C 0.501013940 0.451787750 0.383785660 C7 C 0.601371100 0.404646580 0.334099630 C8 C 0.680169410 0.489494590 0.327831720 C9 C 0.629818380 0.574425830 0.401961430 C10 C 0.585099390 0.481083240 0.603115800 C11 C 0.227672360 0.356845520 0.641852280 C12 C 0.017323240 0.431305190 0.510228920 C13 C 0.707395860 0.635213920 0.477415340 C14 C 0.666015400 0.724638760 0.544480490 C15 C 0.002616960 0.357953680 0.404124500 C16 C 0.097479370 0.306678240 0.363412120 C17 C 0.193206080 0.322285940 0.412094220 C18 C 0.282520510 0.257468630 0.375104850 C19 C 0.378485190 0.314500820 0.331429720 C20 C 0.411226850 0.388801860 0.431864040 C21 C 0.319088270 0.456039700 0.466186300 O1 O 0.798709810 0.613303790 0.486220840 O2 O -0.082623170 0.339995510 0.358379610 H1 H 0.132707980 0.520237390 0.420011900 H2 H 0.373255810 0.501511690 0.653296760 H3 H 0.288700460 0.583886200 0.580600700 H4 H 0.134419160 0.526228810 0.587711930 H5 H 0.424991690 0.634690450 0.428621970 H6 H 0.468491420 0.647066070 0.587437050 H7 H 0.468984130 0.493774730 0.303421060 H8 H 0.590247730 0.370314210 0.241167670 H9 H 0.628226180 0.348451960 0.399891580 H10 H 0.755335560 0.471135010 0.370144590 H11 H 0.695799210 0.510847960 0.229178680 H12 H 0.592161030 0.624127140 0.334380530 H13 H 0.529863550 0.432515890 0.649558220 H14 H 0.655588490 0.439706580 0.582442970 H15 H 0.606331650 0.536478350 0.672880920 H16 H 0.288605570 0.301773530 0.643709000 H17 H 0.154954290 0.321477720 0.669787910 H18 H 0.245894360 0.411184730 0.714002550 H19 H 0.004134910 0.393463890 0.600945790 H20 H 0.730252130 0.774685880 0.561133250 H21 H 0.603806790 0.759890150 0.490516180 H22 H 0.633724520 0.703660340 0.637279450 H23 H -0.044016240 0.485698090 0.502142290 H24 H 0.084724140 0.249462860 0.294121880 H25 H 0.304361670 0.213241060 0.458053490 H26 H 0.256950430 0.207229650 0.300910600 H27 H 0.360435490 0.351992520 0.241676630 H28 H 0.442801240 0.264899150 0.311276770 H29 H 0.436285720 0.349499130 0.517656630 H30 H 0.298747260 0.493134370 0.376560500 #END data_NPL2016_Tm_PROGST13 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.3806 _cell_length_b 12.7668 _cell_length_c 22.4723 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.241316690 0.863181500 0.301618870 O2 O 0.551584640 1.728922530 0.466403670 C1 C 0.472015600 1.066717250 0.391192920 C2 C 0.487604010 0.959947970 0.360897370 C3 C 0.319313100 0.947524280 0.313782270 C4 C 0.263145070 1.043922520 0.281666940 C5 C 0.344798350 1.138773690 0.293520710 C6 C 0.301454900 1.229870990 0.252870070 C7 C 0.232563110 1.328630500 0.286274790 C8 C 0.384153970 1.355947700 0.336733100 C9 C 0.407858830 1.261337340 0.379125390 C10 C 0.486026890 1.159542620 0.347090460 C11 C 0.537170030 1.288246270 0.434974000 C12 C 0.464906570 1.388475920 0.466980050 C13 C 0.452758390 1.481800320 0.424233910 C14 C 0.306063150 1.449978380 0.372375330 C15 C 0.259509250 1.552914370 0.340028590 C16 C 0.246759650 1.634576970 0.390958070 C17 C 0.331238290 1.580213690 0.447838160 C18 C 0.672777420 1.513804020 0.402886470 C19 C 0.713691750 1.171217450 0.324400310 C20 C 0.464668820 1.652180240 0.486333440 C21 C 0.486488330 1.623189140 0.551486330 H1 H 0.594874440 1.073910660 0.424771030 H2 H 0.321756260 1.071501710 0.414632100 H3 H 0.639799520 0.950592160 0.338917070 H4 H 0.472601720 0.895681760 0.392642490 H5 H 0.158226310 1.032973270 0.244133840 H6 H 0.445024370 1.247775210 0.227924850 H7 H 0.184373890 1.207201110 0.219822840 H8 H 0.219605250 1.393918930 0.255043610 H9 H 0.075979410 1.316060550 0.305132750 H10 H 0.536497890 1.375224790 0.317094300 H11 H 0.248088280 1.243257480 0.394416540 H12 H 0.702256260 1.296951480 0.422962650 H13 H 0.529967060 1.223338730 0.466522740 H14 H 0.572121760 1.404173240 0.503924860 H15 H 0.309401290 1.375424020 0.486402740 H16 H 0.158644250 1.425098270 0.393529430 H17 H 0.386092270 1.572098270 0.309048050 H18 H 0.115086580 1.549358700 0.314114190 H19 H 0.340539160 1.703903980 0.381489720 H20 H 0.085917400 1.660894160 0.398120010 H21 H 0.201643590 1.551005770 0.475180600 H22 H 0.668914610 1.584657830 0.375822580 H23 H 0.774116810 1.530367720 0.440961930 H24 H 0.747717780 1.452171470 0.376917370 H25 H 0.729061320 1.234755070 0.292264480 H26 H 0.764462850 1.099611390 0.302114730 H27 H 0.821767230 1.186201380 0.361042850 H28 H 0.631537570 1.655560610 0.569286290 H29 H 0.480541290 1.538727060 0.558591250 H30 H 0.354528260 1.657607580 0.575817320 #END data_NPL2016_Tm_PTCDEC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.0156 _cell_length_b 4.8427 _cell_length_c 14.8797 _cell_angle_alpha 90.0 _cell_angle_beta 117.0212 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124701480 0.782157410 0.147926720 C2 C 0.139214140 1.006163960 0.331806240 C3 C 0.349165180 1.036222720 0.441867380 C4 C 0.430920110 1.058776570 0.303254830 C5 C 0.249285710 1.171341760 0.125893090 S1 S 0.056913160 1.005261220 0.196469660 S2 S 0.241317980 1.261255320 0.375152900 S3 S 0.386250750 0.808473200 0.366794140 S4 S 0.374844450 1.024637840 0.166627220 S5 S 0.146452920 0.942902170 0.049050900 H1 H 0.079811670 0.599013930 0.114456790 H2 H 0.195831700 0.720150680 0.210194920 H3 H 0.171247420 0.802065020 0.357187240 H4 H 0.091401370 1.056147420 0.366799140 H5 H 0.336160440 0.900702930 0.493203670 H6 H 0.410798300 1.173072180 0.487807780 H7 H 0.510559450 1.025351200 0.329342490 H8 H 0.419812930 1.266147840 0.324745850 H9 H 0.242967380 1.355735990 0.081635710 H10 H 0.241064760 1.233843270 0.192226870 #END data_NPL2016_Tm_PTCDEC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.2433 _cell_length_b 4.8997 _cell_length_c 14.9713 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135218950 0.059995820 0.429523940 C2 C 0.319694350 0.202800590 0.516028160 C3 C 0.445221100 0.129211910 0.364435900 C4 C 0.323852180 0.235444240 0.213315430 C5 C 0.140539160 0.436060670 0.291220600 S1 S 0.185049130 0.279028110 0.519132440 S2 S 0.394685090 0.400460330 0.434996600 S3 S 0.358316020 -0.046355060 0.288840100 S4 S 0.189784790 0.270961080 0.189735020 S5 S 0.049157640 0.239046150 0.355395800 H1 H 0.092239940 -0.106480300 0.459019680 H2 H 0.197970500 -0.023848010 0.391130360 H3 H 0.332492810 -0.013889700 0.504403500 H4 H 0.347728740 0.253270150 0.582356890 H5 H 0.478710530 -0.030598970 0.405517610 H6 H 0.506082510 0.223806400 0.326428040 H7 H 0.358857880 0.199757840 0.148562960 H8 H 0.353684970 0.424150620 0.241351120 H9 H 0.102280100 0.621751620 0.270193760 H10 H 0.203216520 0.493619830 0.334681830 #END data_NPL2016_Tm_PUPBAD # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.411 _cell_length_b 6.4417 _cell_length_c 21.9038 _cell_angle_alpha 90.0 _cell_angle_beta 90.6515 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.094313420 0.402284760 0.077970920 N2 N 0.249703980 0.250194610 -0.011211330 N3 N 0.406395850 0.094051610 0.077984790 N4 N 0.249664050 0.244045310 0.237363510 C1 C 0.092740480 0.397417450 0.138313890 C2 C 0.249651490 0.248589310 0.050217340 C3 C 0.404881460 0.094192020 0.138342220 C4 C 0.244349180 0.242817800 0.171070350 O1 O 0.053290260 0.345061640 0.263145370 O2 O 0.446419550 0.140850670 0.263163490 H1 H 0.135202700 0.361584600 -0.033853150 H2 H -0.030249220 0.517960370 0.162110780 H3 H 0.361967710 0.138882460 -0.033821330 H4 H 0.531425000 -0.025890710 0.162145610 #END data_NPL2016_Tm_PUPBAD01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.1587 _cell_length_b 17.8547 _cell_length_c 7.2601 _cell_angle_alpha 90.0 _cell_angle_beta 105.9915 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.753215780 0.069424650 0.864561960 N2 N 0.710379900 -0.058557210 0.849375550 N3 N 0.349639080 0.009367410 0.671604490 N4 N 0.268513180 0.214701630 0.621476750 C1 C 0.600671750 0.008899400 0.793533150 C2 C 0.244761380 0.076040890 0.617142490 C3 C 0.385995690 0.141799490 0.682676400 C4 C 0.643795800 0.135447050 0.808273320 O1 O 0.043510140 0.216091670 0.507506800 O2 O 0.402016810 0.270176010 0.687529800 H1 H 0.894796660 -0.061566340 0.942512040 H2 H 0.605980940 -0.105655780 0.803194150 H3 H 0.043951190 0.078577740 0.519276240 H4 H 0.760176110 0.185213340 0.862414800 #END data_NPL2016_Tm_PYAZAC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 3.9825 _cell_length_b 11.6014 _cell_length_c 6.3193 _cell_angle_alpha 90.0 _cell_angle_beta 92.6629 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.542448100 0.104042770 0.434233450 O2 O 0.261988800 -0.015026760 0.645047310 N1 N 0.128070180 0.172391120 0.906015540 N2 N 0.292263900 0.392502520 0.758960530 C1 C 0.059454280 0.267256200 1.013721360 C2 C 0.140698350 0.376893070 0.940456850 C3 C 0.362955650 0.297263150 0.651060340 C4 C 0.281241230 0.187554950 0.724375870 C5 C 0.354260030 0.080196140 0.602129800 H1 H 0.585514610 0.032297300 0.362290850 H2 H -0.063845140 0.256100630 1.161980220 H3 H 0.081963230 0.453539760 1.030097140 H4 H 0.486773660 0.307968000 0.503383530 #END data_NPL2016_Tm_PYAZAC02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z _cell_length_a 11.6551 _cell_length_b 6.4879 _cell_length_c 7.636 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.897297360 0.249456270 0.579292950 O2 O 1.017661360 0.248887450 0.809842070 N1 N 1.086353650 0.249333390 0.354633380 N2 N 1.305238920 0.250318690 0.507348270 C1 C 1.100809080 0.249509980 0.528240670 C2 C 1.209909050 0.249998240 0.604340810 C3 C 1.290355090 0.250129610 0.334267660 C4 C 1.181329940 0.249635580 0.258324540 C5 C 0.993190880 0.249266690 0.636253190 H1 H 0.945680930 0.249143280 0.872978060 H2 H 1.220057470 0.250139600 0.745271530 H3 H 1.367089570 0.250378970 0.253674660 H4 H 1.170766330 0.249483570 0.117079790 #END data_NPL2016_Tm_PYDSYD11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3712 _cell_length_b 22.8128 _cell_length_c 7.827 _cell_angle_alpha 90.0 _cell_angle_beta 113.4278 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.427926090 0.537309460 0.172470890 C2 C 0.287486510 0.541533900 0.011618280 C3 C 0.095346710 0.468973560 -0.189177250 C4 C -0.030207930 0.507148140 -0.258359670 C5 C -0.162405190 0.487958660 -0.406525480 C6 C -0.162547910 0.431918230 -0.477193830 C7 C 0.086059000 0.413760930 -0.269804320 N1 N 0.235758020 0.486328440 -0.038518240 N2 N 0.322871590 0.445235720 0.070244160 N3 N -0.041251880 0.395399420 -0.410778120 O1 O 0.442480300 0.473859220 0.200117210 O2 O 0.523140270 0.570103060 0.274980940 H1 H 0.232140980 0.579606790 -0.067084340 H2 H -0.026065890 0.549882550 -0.196561780 H3 H -0.263854320 0.515814290 -0.465302190 H4 H -0.264358360 0.415550070 -0.592268280 H5 H 0.184582420 0.384213180 -0.217579880 C8 C 0.849435880 0.678025980 0.799643320 C9 C 0.706297950 0.674943990 0.642281450 C10 C 0.493293840 0.746241330 0.480600480 C11 C 0.386786050 0.704638690 0.374144760 C12 C 0.247387690 0.724588950 0.239523670 C13 C 0.221423690 0.784736660 0.218029410 C14 C 0.458415360 0.805813410 0.448402230 N4 N 0.640389070 0.728610550 0.619315410 N5 N 0.721128340 0.767514270 0.743255770 N6 N 0.324385730 0.824692510 0.320011060 O3 O 0.850328570 0.739220660 0.855263610 O4 O 0.954402190 0.645678260 0.883675530 H6 H 0.657579540 0.638755070 0.550251720 H7 H 0.409953150 0.658213280 0.396776040 H8 H 0.160273450 0.693961320 0.153389530 H9 H 0.113509110 0.801701700 0.114489570 H10 H 0.541760230 0.838463460 0.529298140 #END data_NPL2016_Tm_PYDSYD14 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 7.6408 _cell_length_b 9.4665 _cell_length_c 21.2671 _cell_angle_alpha 90.0 _cell_angle_beta 100.1618 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310550530 0.076322420 0.292012090 C2 C 0.290502320 0.225108780 0.292655770 C3 C 0.458998430 0.421208580 0.353941960 C4 C 0.388969730 0.528430780 0.312418420 C5 C 0.425895780 0.666927360 0.331905780 C6 C 0.530494080 0.691168310 0.391470160 C7 C 0.560916870 0.454982240 0.413189260 N1 N 0.423199470 0.276335550 0.337277160 N2 N 0.532960470 0.180536670 0.365957390 N3 N 0.596999170 0.587779900 0.431446870 O1 O 0.469798330 0.056645420 0.340522650 O2 O 0.235205040 -0.021998570 0.264064590 H1 H 0.186389570 0.289075090 0.266763880 H2 H 0.311089270 0.505013330 0.266003550 H3 H 0.375216600 0.754433490 0.301275840 H4 H 0.562334410 0.798153620 0.407944670 H5 H 0.613726160 0.371711650 0.446053970 C8 C 0.022679840 0.579268070 0.144381060 C9 C 0.024851480 0.728596220 0.149387680 C10 C -0.097132140 0.924664990 0.076709300 C11 C 0.021218820 1.028490810 0.103661910 C12 C -0.018422340 1.167597660 0.085877450 C13 C -0.172839350 1.195557900 0.042128580 C14 C -0.249967830 0.962085110 0.033733970 N4 N -0.065364020 0.779623420 0.093686160 N5 N -0.127267900 0.683267950 0.051340850 N6 N -0.286618110 1.095382630 0.016426480 O3 O -0.079029590 0.559082130 0.080063050 O4 O 0.078114440 0.480840550 0.177201720 H6 H 0.077424720 0.793990510 0.189427880 H7 H 0.141543740 1.001387450 0.136456980 H8 H 0.069464850 1.252690070 0.105213290 H9 H -0.206967730 1.303075270 0.027018960 H10 H -0.343372900 0.881337430 0.013235450 #END data_NPL2016_Tm_PYMSUL10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.9305 _cell_length_b 14.9138 _cell_length_c 7.1539 _cell_angle_alpha 99.55 _cell_angle_beta 99.4235 _cell_angle_gamma 88.2127 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.305798100 0.640708620 0.482657860 N2 N 0.109859920 0.732784770 0.407946610 N3 N 0.258226680 0.501184280 -0.012605700 N4 N 0.364929930 0.368556470 0.091814380 C1 C 0.375546590 0.715567000 0.568217230 C2 C 0.317351170 0.801852410 0.578849830 C3 C 0.181182000 0.806566940 0.494381910 C4 C 0.176949020 0.653785080 0.407384220 C5 C 0.281164860 0.440301360 0.104785730 C6 C 0.327114320 0.488563390 -0.160357100 C7 C 0.417336990 0.416438200 -0.190060840 C8 C 0.432672510 0.357233140 -0.056523610 S1 S 0.069626420 0.560078020 0.289984410 S2 S 0.196041120 0.447791610 0.308967390 H1 H 0.481210210 0.705399820 0.629910920 H2 H 0.374679790 0.862057170 0.648738220 H3 H 0.127329970 0.871110420 0.495589420 H4 H 0.308852950 0.538166800 -0.257091660 H5 H 0.472635470 0.406813590 -0.310230870 H6 H 0.501041210 0.299022490 -0.068117300 N5 N 0.855911450 0.083965260 0.978038640 N6 N 0.737699540 0.223969900 0.948394600 N7 N 0.720013790 -0.040614170 0.479971460 N8 N 0.726254530 -0.185528820 0.581055700 C9 C 0.966749850 0.130740750 1.068840010 C10 C 0.969506990 0.225206440 1.103634380 C11 C 0.849619680 0.269297190 1.038288560 C12 C 0.747571890 0.133431410 0.924102920 C13 C 0.699438500 -0.096530710 0.598548080 C14 C 0.773699300 -0.078327930 0.325927060 C15 C 0.806193570 -0.170263010 0.291102900 C16 C 0.779735290 -0.221789190 0.426401190 S3 S 0.591598000 0.080485120 0.800034550 S4 S 0.626795810 -0.056311460 0.810372380 H7 H 1.055727210 0.090700110 1.114018330 H8 H 1.059865700 0.262455550 1.177147970 H9 H 0.842512680 0.342979380 1.058424470 H10 H 0.790884310 -0.032935490 0.228205390 H11 H 0.849598230 -0.200166480 0.165810170 H12 H 0.801865740 -0.294165820 0.411095890 #END data_NPL2016_Tm_PYMSUL11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2-x,1/2+y,1/2-z 4 1/2+x,1/2-y,1/2-z 5 +y,-x,-z 6 -y,+x,-z 7 1/2+y,1/2+x,1/2+z 8 1/2-y,1/2-x,1/2+z _cell_length_a 13.5684 _cell_length_b 13.5684 _cell_length_c 10.9851 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.515794550 0.370481700 0.147145670 C2 C 0.494010070 0.374484430 0.360583340 C3 C 0.166576610 0.489536170 0.442826890 C4 C 0.365167860 0.388519590 0.232089630 C5 C 0.558080330 0.365541770 0.262456960 C6 C 0.197352870 0.652119310 0.460406950 C7 C 0.117227470 0.563367780 0.616871590 C8 C 0.153997020 0.652985990 0.575030550 S1 S 0.237246400 0.407448230 0.199805980 S2 S 0.169561570 0.374213660 0.363716220 N1 N 0.397102830 0.387029430 0.346306860 N2 N 0.419115920 0.381665520 0.130839850 N3 N 0.203996750 0.570385400 0.393218400 N4 N 0.123155920 0.480958160 0.551352280 H1 H 0.560261990 0.365128380 0.065222120 H2 H 0.520592510 0.372391740 0.453796670 H3 H 0.636539050 0.355717960 0.274985260 H4 H 0.227936720 0.718631280 0.420432990 H5 H 0.081997630 0.557040970 0.705290530 H6 H 0.148983640 0.719618950 0.628727830 #END data_NPL2016_Tm_PYRAZI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z _cell_length_a 9.4934 _cell_length_b 4.3324 _cell_length_c 5.3823 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 93.5227 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068816960 0.146366740 0.184744870 C2 C 0.077008580 -0.155224870 -0.157733230 C3 C -0.068749350 -0.146976430 -0.184665160 C4 C -0.076901870 0.154460580 0.157629660 N1 N 0.146958790 -0.008661490 0.027140440 N2 N -0.146955790 0.008030860 -0.027111490 H1 H 0.123708640 0.267171230 0.336457850 H2 H 0.138746000 -0.282644600 -0.287902910 H3 H -0.123661820 -0.267796180 -0.336362090 H4 H -0.138623400 0.281925440 0.287817710 #END data_NPL2016_Tm_PYRAZI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z _cell_length_a 9.5132 _cell_length_b 5.4698 _cell_length_c 4.1792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.3242 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073880460 0.174366040 0.140850010 C2 C 0.072603600 -0.173245450 -0.152975570 C3 C -0.073810420 -0.174836660 -0.140757150 C4 C -0.072496020 0.172570040 0.152837540 N1 N 0.147625360 0.001302000 -0.012306840 N2 N -0.147638180 -0.001802840 0.012350530 H1 H 0.132924040 0.318040040 0.256899340 H2 H 0.130720020 -0.315660270 -0.278804100 H3 H -0.132874820 -0.318529000 -0.256738530 H4 H -0.130589200 0.315047680 0.278651530 #END data_NPL2016_Tm_PYRIDO04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.1895 _cell_length_b 6.7106 _cell_length_c 5.8352 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.303612280 0.208543250 0.642516390 O1 O 0.345084510 0.072005460 0.296407920 C1 C 0.360505460 0.202719950 0.437532640 C2 C 0.434337140 0.362509310 0.421942940 C3 C 0.444977230 0.501256060 0.590368140 C4 C 0.383898480 0.496093860 0.791688920 C5 C 0.314387800 0.347515310 0.811286850 H1 H 0.251865810 0.098972750 0.663437790 H2 H 0.480167640 0.364478560 0.268249810 H3 H 0.501067960 0.618355880 0.571719730 H4 H 0.392045760 0.605907060 0.925760460 H5 H 0.264878740 0.331244540 0.958036620 #END data_NPL2016_Tm_PYRIDO12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.4813 _cell_length_b 17.1623 _cell_length_c 9.7993 _cell_angle_alpha 90.0 _cell_angle_beta 93.5487 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.277597230 0.362430530 0.478897250 N1 N -0.054853750 0.319842050 0.489508070 C1 C 0.146748950 0.314202770 0.443314880 C2 C -0.212902800 0.269535040 0.456572190 C3 C -0.184587650 0.207739770 0.372961500 C4 C 0.014499950 0.197436720 0.321548990 C5 C 0.172338470 0.247671760 0.354516110 H1 H -0.078946470 0.365231660 0.552300340 H2 H -0.358367370 0.282039440 0.500611040 H3 H -0.310170240 0.168003630 0.347007920 H4 H 0.040148960 0.148423760 0.254784960 H5 H 0.324198630 0.240541580 0.316265700 O2 O 0.880710080 0.437163550 0.681168090 N2 N 1.206723270 0.485119110 0.663778410 C6 C 1.012171510 0.484162520 0.721219490 C7 C 1.364643420 0.534836400 0.700248190 C8 C 1.343247250 0.589339670 0.799054610 C9 C 1.152052000 0.592303550 0.863261930 C10 C 0.994529680 0.542530730 0.827031740 H6 H 1.227226320 0.444091400 0.591860180 H7 H 1.504267860 0.527930540 0.646312250 H8 H 1.468520120 0.628760370 0.827498100 H9 H 1.132388360 0.635163850 0.942773330 H10 H 0.848692640 0.544084280 0.874978660 #END data_NPL2016_Tm_PYRZIN15 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.9206 _cell_length_b 6.8335 _cell_length_c 24.239 _cell_angle_alpha 90.0 _cell_angle_beta 95.9562 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.590126500 0.981082320 0.078242350 N1 N 0.737620170 0.772140200 0.011199400 N2 N 0.985789610 0.512429960 0.089172080 N3 N 1.018446460 0.605020250 0.202169340 C1 C 0.868768090 0.682701450 0.106785660 C2 C 1.133728890 0.434878780 0.184356990 C3 C 0.885636160 0.728757330 0.163127070 C4 C 0.716423970 0.828176680 0.064300250 C5 C 1.117778620 0.388437160 0.128141920 H1 H 1.242139500 0.332718520 0.215699170 H2 H 1.213061300 0.249579240 0.114349630 H3 H 0.788874960 0.868162650 0.175982360 H4 H 0.619617610 0.852955870 -0.019847190 H5 H 0.830605000 0.638906500 0.003047410 #END data_NPL2016_Tm_PYRZIN16 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0084 _cell_length_b 5.9418 _cell_length_c 7.9471 _cell_angle_alpha 96.3598 _cell_angle_beta 86.1547 _cell_angle_gamma 102.6831 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.301659440 0.765240870 0.075474860 N2 N -0.049435240 0.683377620 0.244958890 N3 N -0.234450080 1.047165510 0.362372100 O1 O 0.313169800 1.154269390 0.107873290 C1 C 0.032775290 0.903709650 0.221903250 C2 C -0.059619220 1.084878860 0.280521820 C3 C -0.315820180 0.826819080 0.385168840 C4 C -0.224024410 0.645448850 0.326898040 C5 C 0.230519350 0.955990480 0.129809950 H1 H 0.011107840 1.261466460 0.259722900 H2 H -0.458076830 0.793661610 0.451651600 H3 H -0.292170430 0.467273890 0.346480410 H4 H 0.227037180 0.606916670 0.101776120 H5 H 0.433912130 0.784521110 0.014466690 #END data_NPL2016_Tm_PYRZIN18 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0886 _cell_length_b 4.0141 _cell_length_c 10.9685 _cell_angle_alpha 90.0 _cell_angle_beta 100.8616 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.396900550 0.084039060 0.370927840 N1 N 0.123648900 0.520146910 0.284351670 N2 N 0.231315190 0.500110000 0.526575640 N3 N 0.412572680 0.250534710 0.572545500 C1 C 0.265288170 0.373842520 0.430468810 C2 C 0.211625580 0.384685490 0.309737690 C3 C 0.089846230 0.644197150 0.380767410 C4 C 0.143294620 0.634588150 0.501399040 C5 C 0.364724000 0.219469390 0.453954220 H1 H 0.241425340 0.280845840 0.233924280 H2 H 0.018278130 0.754802740 0.361454090 H3 H 0.114837310 0.737256940 0.578700900 H4 H 0.477157690 0.137882450 0.597523230 H5 H 0.380565710 0.352758610 0.638328140 #END data_NPL2016_Tm_QAMNAT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3777 _cell_length_b 12.2629 _cell_length_c 11.7786 _cell_angle_alpha 90.0 _cell_angle_beta 109.9937 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.762054600 0.299266660 0.080888140 O1 O 0.853130750 0.256034310 0.032403540 O2 O 0.808609280 0.362416480 0.166168470 C1 C 0.236116360 0.245846440 -0.089427960 C2 C 0.314338660 0.336152840 -0.115779680 C3 C 0.488492020 0.350784370 -0.055765940 C4 C 0.577843080 0.275666910 0.029129490 C5 C 0.765339040 0.107750420 0.227730990 C6 C 0.840985970 0.027344860 0.310653740 C7 C 0.748663780 -0.064186000 0.323830970 C8 C 0.579867470 -0.072570290 0.253830290 C9 C 0.322397180 -0.001971150 0.099992770 C10 C 0.239774200 0.075101530 0.019141140 C11 C 0.504896830 0.182112310 0.061971140 C12 C 0.592956410 0.101028290 0.152658130 C13 C 0.499209670 0.008591050 0.168667990 C14 C 0.327259520 0.168647550 -0.002695590 H1 H 0.101640890 0.232134380 -0.135710350 H2 H 0.243466190 0.395010080 -0.182504940 H3 H 0.554647090 0.420159090 -0.075370970 H4 H 0.843371860 0.176377180 0.224283180 H5 H 0.973377540 0.035909770 0.366296070 H6 H 0.809302220 -0.127026300 0.388954140 H7 H 0.505217550 -0.141952500 0.263371920 H8 H 0.255604220 -0.073144650 0.115191020 H9 H 0.105368010 0.067354240 -0.031749160 #END data_NPL2016_Tm_QAMNAT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.198 _cell_length_b 12.5917 _cell_length_c 11.9386 _cell_angle_alpha 90.0 _cell_angle_beta 109.6702 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334730490 0.232031690 0.959053930 C2 C 0.367130730 0.327408600 1.011951810 C3 C 0.454537470 0.353851170 1.029684900 C4 C 0.506042590 0.285107130 0.992111480 C5 C 0.474956550 0.189229830 0.930610620 C6 C 0.524051800 0.119352110 0.878723350 C7 C 0.605272170 0.146133600 0.866342740 C8 C 0.649216940 0.075928590 0.817747890 C9 C 0.614027710 -0.024589460 0.778255760 C10 C 0.533422430 -0.051578680 0.784724930 C11 C 0.486583440 0.019347990 0.832545980 C12 C 0.400064570 -0.007383830 0.829821550 C13 C 0.351372520 0.062201410 0.867577490 C14 C 0.386779710 0.162185300 0.918640100 N1 N 0.599919450 0.314601070 1.031727340 O1 O 0.650591860 0.256925240 1.105312680 O2 O 0.619635700 0.396394940 0.991437350 H1 H 0.268000470 0.208645090 0.947732410 H2 H 0.326519760 0.380818080 1.041969960 H3 H 0.483110340 0.426383430 1.074829680 H4 H 0.634097520 0.223418560 0.891587010 H5 H 0.711266770 0.099393380 0.809521760 H6 H 0.649325180 -0.079547760 0.741062190 H7 H 0.503894730 -0.127636340 0.751469780 H8 H 0.373407260 -0.083860410 0.793538800 H9 H 0.284782140 0.043062310 0.861598090 C15 C 0.147554650 0.240003520 0.100509810 C16 C 0.111632840 0.334050990 0.120660700 C17 C 0.023777290 0.356173930 0.056155110 C18 C -0.024664790 0.284564730 -0.027470730 C19 C 0.009883610 0.189571530 -0.057010370 C20 C -0.036189640 0.116172850 -0.151831840 C21 C -0.118041120 0.137760390 -0.239842590 C22 C -0.158953340 0.064243920 -0.326406410 C23 C -0.119977380 -0.034571580 -0.330138320 C24 C -0.038741080 -0.056543470 -0.248557440 C25 C 0.005004030 0.017796850 -0.160062160 C26 C 0.092054980 -0.004022730 -0.082015720 C27 C 0.137705340 0.068624720 -0.001339220 C28 C 0.098566310 0.167130290 0.013773130 N2 N -0.119194710 0.310276140 -0.077202700 O3 O -0.140415930 0.388023050 -0.142073150 O4 O -0.169053470 0.252826890 -0.047980050 H10 H 0.214748890 0.219967670 0.151862840 H11 H 0.149878600 0.389769790 0.186938830 H12 H -0.007456310 0.427675070 0.072507870 H13 H -0.149903290 0.213453240 -0.243855250 H14 H -0.221610510 0.083808600 -0.392438570 H15 H -0.152896570 -0.092137980 -0.397904050 H16 H -0.006332020 -0.131221190 -0.251953690 H17 H 0.121547570 -0.079355380 -0.091230810 H18 H 0.204634370 0.053137670 0.054991920 #END data_NPL2016_Tm_QANHAP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 18.9175 _cell_length_b 4.6882 _cell_length_c 11.6075 _cell_angle_alpha 90.0 _cell_angle_beta 99.4554 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.383213500 0.366535700 0.402209000 N2 N 0.213589170 -0.047366290 0.093972500 N3 N -0.261175160 0.178452800 -0.290156880 N4 N -0.396339090 0.774672180 -0.488719840 C1 C 0.326493000 0.207621710 0.359345260 C2 C 0.415235350 0.509068420 0.325476340 C3 C 0.392360610 0.499814040 0.204831910 C4 C 0.333403360 0.333975650 0.161415740 C5 C 0.299272570 0.181201710 0.240231630 C6 C 0.235905500 0.005166770 0.201639790 C7 C 0.147667740 -0.185115640 0.059779700 C8 C 0.141840130 -0.381798620 -0.031936190 C9 C 0.077662120 -0.523805540 -0.068835190 C10 C 0.017176470 -0.469391810 -0.017634240 C11 C 0.022709060 -0.267090030 0.071862220 C12 C 0.086858120 -0.127405720 0.110787870 C13 C -0.053628760 -0.616176040 -0.060757500 C14 C -0.110048010 -0.410803630 -0.119485150 C15 C -0.105743860 -0.299065210 -0.229731300 C16 C -0.156561960 -0.107104700 -0.283118630 C17 C -0.213034940 -0.016616110 -0.227459110 C18 C -0.217933100 -0.131145650 -0.117404700 C19 C -0.167080180 -0.324838650 -0.064866570 C20 C -0.309785580 0.304467980 -0.244990860 C21 C -0.357952720 0.514132330 -0.310147460 C22 C -0.409815970 0.652650730 -0.257663360 C23 C -0.454445870 0.851581320 -0.321753410 C24 C -0.445653640 0.904880560 -0.436513340 C25 C -0.353876300 0.584747540 -0.426541360 H1 H -0.153838910 -0.020742920 -0.368805130 H2 H -0.061967460 -0.362972570 -0.273791710 H3 H -0.261815460 -0.073363380 -0.072731240 H4 H -0.479579320 1.058846500 -0.489307520 H5 H -0.073100830 -0.719432500 0.012547760 H6 H -0.313965940 0.480080760 -0.468951720 H7 H -0.045152970 -0.785197610 -0.121942900 H8 H -0.024186550 -0.215621590 0.110460640 H9 H 0.074318400 -0.678510930 -0.139023070 H10 H 0.461242410 0.637615140 0.362054830 H11 H 0.188547080 -0.422038470 -0.072385200 H12 H -0.495230200 0.963372050 -0.284002450 H13 H -0.317540880 0.271158100 -0.154266060 H14 H 0.300918440 0.093802800 0.423050210 H15 H 0.312917710 0.318392470 0.068874820 H16 H 0.089666140 0.033579240 0.178375800 H17 H -0.172013640 -0.412924720 0.019891650 H18 H 0.208140630 -0.076427330 0.270846320 H19 H -0.414849370 0.604644750 -0.167899520 H20 H 0.420368340 0.621694150 0.147074000 #END data_NPL2016_Tm_QANHAP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 11.6296 _cell_length_b 4.6569 _cell_length_c 37.6757 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.976524010 0.775126000 0.500166240 N2 N 1.143894750 0.179656340 0.433766370 N3 N 1.422247230 -0.023108440 0.200821080 N4 N 1.691306290 0.318665370 0.113815250 C1 C 1.146232160 0.516607510 0.481847690 C2 C 1.210480890 0.654357070 0.508152390 C3 C 1.156586500 0.851883690 0.530209560 C4 C 1.039909340 0.904593770 0.525191320 C5 C 1.028992350 0.586474960 0.479190570 C6 C 1.200313030 0.307502700 0.458134550 C7 C 1.195488940 -0.017097360 0.410359030 C8 C 1.306538540 -0.131615760 0.413645550 C9 C 1.348123960 -0.323634090 0.388528070 C10 C 1.281434080 -0.407168350 0.359447850 C11 C 1.170804900 -0.292962170 0.356237900 C12 C 1.128300100 -0.102891150 0.381344800 C13 C 1.328380780 -0.609588530 0.331532610 C14 C 1.355216130 -0.457662760 0.296942740 C15 C 1.446292530 -0.262683060 0.294798800 C16 C 1.470660480 -0.119293950 0.263383500 C17 C 1.403266410 -0.166710300 0.233048150 C18 C 1.309843550 -0.354938630 0.235373300 C19 C 1.287593790 -0.501089210 0.266770770 C20 C 1.524517360 0.009103330 0.189268320 C21 C 1.549953920 0.176795510 0.157358200 C22 C 1.660936000 0.175604920 0.143014030 C23 C 1.609608170 0.471415880 0.097558780 C24 C 1.496056000 0.487350630 0.109482700 C25 C 1.465572810 0.337538800 0.139806420 H1 H 1.301309710 0.606719120 0.511165560 H2 H 1.203572490 0.962958530 0.550887030 H3 H 0.994864530 1.057403780 0.541945060 H4 H 0.977504520 0.482166960 0.458961920 H5 H 1.292817430 0.275463000 0.462421530 H6 H 1.360402730 -0.075812370 0.436058040 H7 H 1.433793950 -0.412361090 0.391667670 H8 H 1.117759900 -0.353343180 0.333769090 H9 H 1.042463860 -0.014546550 0.379142290 H10 H 1.266105370 -0.780715730 0.326479240 H11 H 1.406181690 -0.712863060 0.341692840 H12 H 1.497889430 -0.220002740 0.318197960 H13 H 1.540082340 0.035738910 0.262385180 H14 H 1.256618830 -0.386299700 0.212104510 H15 H 1.216082930 -0.650354640 0.267954130 H16 H 1.598742260 -0.088494950 0.202653250 H17 H 1.728478250 0.052263200 0.155916580 H18 H 1.636021550 0.586742780 0.073867050 H19 H 1.433662060 0.615068080 0.095112040 H20 H 1.378953110 0.340378760 0.150344410 #END data_NPL2016_Tm_QANTUV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.9936 _cell_length_b 4.9044 _cell_length_c 12.1385 _cell_angle_alpha 90.0 _cell_angle_beta 95.019 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.414511270 0.298499860 0.387728500 O2 O 0.477159650 0.307709150 0.584272630 N1 N 0.260361420 -0.489626920 0.557809290 N2 N 0.217678890 -0.595138870 0.492400620 C1 C 0.177252900 -0.782497140 0.540677960 C2 C 0.129121530 -0.899330940 0.468974830 C3 C 0.086512010 -1.084286420 0.508474670 C4 C 0.090985260 -1.157666050 0.620160600 C5 C 0.139424690 -1.038731890 0.691370120 C6 C 0.182152340 -0.853822630 0.652924370 C7 C 0.298156230 -0.291474740 0.510328200 C8 C 0.348690410 -0.184808320 0.578118560 C9 C 0.389167400 0.013177070 0.538982380 C10 C 0.377854380 0.108290060 0.428632320 C11 C 0.326690780 -0.000905460 0.360171870 C12 C 0.287766540 -0.196787310 0.400321600 C13 C 0.441471280 0.125968170 0.611166900 C14 C 0.045659930 -1.363001250 0.662477000 H1 H 0.446783990 0.355608270 0.447074480 H2 H 0.125994140 -0.840784660 0.382628060 H3 H 0.049212010 -1.172842230 0.452093190 H4 H 0.143286150 -1.092629330 0.778387110 H5 H 0.219369910 -0.761225170 0.707812800 H6 H 0.356511290 -0.258137750 0.662504630 H7 H 0.318832090 0.074023400 0.276178890 H8 H 0.248151280 -0.282207610 0.348578200 H9 H 0.447899010 0.039285730 0.695481350 H10 H 0.062601700 -1.571173040 0.650265200 H11 H -0.001960860 -1.346464470 0.618922660 H12 H 0.041246150 -1.336370960 0.750781480 #END data_NPL2016_Tm_QANTUV02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 +x,1/2-y,-z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 -x,1/2+y,+z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.2304 _cell_length_b 14.9398 _cell_length_c 27.3217 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.532382940 0.060931110 0.167345670 O2 O 0.213626470 0.113331340 0.222903990 N1 N -0.002801950 0.133761310 0.009685620 N2 N 0.069004280 0.118221810 -0.032401630 C1 C 0.403544730 0.078533660 0.129594990 C2 C 0.192751980 0.112279980 0.136277210 C3 C 0.064224480 0.129567150 0.095300130 C4 C 0.139914400 0.114427130 0.048291870 C5 C 0.350279840 0.080994690 0.042129360 C6 C 0.479596320 0.063386310 0.081876910 C7 C 0.111439740 0.127980840 0.185359570 C8 C -0.075189450 0.135543490 -0.071161180 C9 C -0.003710070 0.112119990 -0.117934060 C10 C -0.134226090 0.125770400 -0.158431310 C11 C -0.338432350 0.163449490 -0.153314760 C12 C -0.408313380 0.186720360 -0.106214170 C13 C -0.279692720 0.173188300 -0.065522210 C14 C -0.477555160 0.180375940 -0.197443380 H1 H 0.452002140 0.074699070 0.197513480 H2 H -0.097397360 0.155192880 0.099861140 H3 H 0.406805000 0.069536850 0.005220560 H4 H 0.640980660 0.037727260 0.077486900 H5 H -0.053720790 0.154669470 0.187738650 H6 H 0.154687840 0.082959770 -0.121507120 H7 H -0.077335240 0.106965590 -0.194515730 H8 H -0.566583510 0.215828360 -0.101652640 H9 H -0.333715780 0.190852540 -0.029168070 H10 H -0.428104530 0.241708830 -0.216297200 H11 H -0.645893310 0.188076650 -0.187215470 H12 H -0.465622080 0.125659660 -0.223840250 #END data_NPL2016_Tm_QEGBUB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 10.6924 _cell_length_b 13.906 _cell_length_c 17.6141 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.217083980 0.001198140 0.301922410 O1 O 0.159969250 -0.002931940 0.450018440 C1 C 0.118922760 -0.003831340 0.386825950 C2 C -0.018460850 -0.011059140 0.367220890 C3 C 0.370217420 -0.005347820 0.342738100 C4 C 0.417654730 0.073431870 0.384137180 C5 C 0.351339450 0.161518720 0.394466410 C6 C 0.401344720 0.235546830 0.435395310 C7 C 0.521559350 0.227205570 0.469215290 C8 C 0.588895960 0.144662870 0.460280700 C9 C 0.540349950 0.065751850 0.417628820 C10 C 0.609620300 -0.018203680 0.407629340 C11 C 0.563583480 -0.095945290 0.366214030 C12 C 0.635750880 -0.181402050 0.356439290 C13 C 0.589889170 -0.257890410 0.316704610 C14 C 0.468195740 -0.253092670 0.284479970 C15 C 0.396127630 -0.172554180 0.292412050 C16 C 0.440320030 -0.090501700 0.333160450 H1 H -0.044903430 -0.087014570 0.368491590 H2 H -0.039153910 0.017495410 0.310940840 H3 H -0.072620340 0.026804220 0.410330430 H4 H 0.260108880 0.169202300 0.368825510 H5 H 0.348866170 0.301657600 0.442237220 H6 H 0.559241240 0.286666600 0.501733730 H7 H 0.680998200 0.137303240 0.485392480 H8 H 0.701976330 -0.023233310 0.432860300 H9 H 0.728241340 -0.184044410 0.381616530 H10 H 0.645507010 -0.322414830 0.309679400 H11 H 0.432189440 -0.314295290 0.253272570 H12 H 0.303710570 -0.169971660 0.267644970 #END data_NPL2016_Tm_QEGBUB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.7364 _cell_length_b 9.4303 _cell_length_c 16.9728 _cell_angle_alpha 100.9759 _cell_angle_beta 97.3055 _cell_angle_gamma 103.4659 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.912192600 0.335045750 0.128291240 O1 O 0.631136350 0.331423500 0.175908110 C1 C 0.991206950 0.678379230 0.146556190 C2 C 1.035849880 0.830998310 0.159790440 C3 C 0.968369660 0.905809750 0.104817550 C4 C 0.857080980 0.824806090 0.037906000 C5 C 0.522693320 0.343166010 -0.131845630 C6 C 0.473198240 0.190648220 -0.147683410 C7 C 0.540411200 0.112510120 -0.094580370 C8 C 0.654070530 0.188043940 -0.027403970 C9 C 0.825178170 0.431041440 0.060706890 C10 C 0.691959530 0.582248950 -0.046024450 C11 C 0.875552760 0.588762940 0.077268710 C12 C 0.806797550 0.665221570 0.021831620 C13 C 0.641181510 0.426404790 -0.062358280 C14 C 0.709226010 0.347539380 -0.008144480 C15 C 0.753160370 0.295591380 0.188001970 C16 C 0.795247610 0.214059840 0.252799290 H1 H 1.043403730 0.622830330 0.188809660 H2 H 1.123816020 0.896193060 0.212936420 H3 H 1.005528930 1.026929070 0.116458470 H4 H 0.804137290 0.880229840 -0.004488310 H5 H 0.472714830 0.404463920 -0.171792730 H6 H 0.382996350 0.128561260 -0.200546060 H7 H 0.500782110 -0.008674630 -0.107712360 H8 H 0.704526860 0.127139960 0.012275300 H9 H 0.640291690 0.640652600 -0.087200440 H10 H 0.884435090 0.292474560 0.302653310 H11 H 0.846493710 0.123470300 0.228478480 H12 H 0.687739150 0.170180130 0.276157120 S2 S 0.433698120 0.183362620 0.378051030 O2 O 0.128909580 0.173575350 0.324823110 C17 C 0.330044010 -0.159962610 0.360117910 C18 C 0.290512660 -0.312594470 0.346912280 C19 C 0.211211150 -0.386997570 0.401632060 C20 C 0.173382590 -0.305576730 0.468299680 C21 C 0.165888870 0.177018120 0.637348670 C22 C 0.201024770 0.329525680 0.652888220 C23 C 0.281723350 0.407183230 0.599738010 C24 C 0.324767220 0.331212900 0.532877190 C25 C 0.331043760 0.087779420 0.445553020 C26 C 0.172364790 -0.062549270 0.551959190 C27 C 0.293197570 -0.069952900 0.429087590 C28 C 0.212178810 -0.145970080 0.484322850 C29 C 0.208604220 0.093304440 0.568156730 C30 C 0.290319800 0.171703550 0.514000800 C31 C 0.263598400 0.212604980 0.314112880 C32 C 0.314245100 0.289411710 0.247546920 H13 H 0.390475570 -0.104711040 0.318103880 H14 H 0.319837650 -0.378107640 0.294002670 H15 H 0.181006900 -0.508134370 0.390013760 H16 H 0.112560200 -0.360675890 0.510525070 H17 H 0.104346990 0.116095720 0.677295210 H18 H 0.167819450 0.391965910 0.705521550 H19 H 0.309365100 0.528348560 0.612569390 H20 H 0.386441750 0.391674940 0.493092280 H21 H 0.110921360 -0.120615360 0.593033890 H22 H 0.340200450 0.208413930 0.199271920 H23 H 0.422417640 0.381172980 0.270638690 H24 H 0.216621410 0.330735280 0.222408460 #END data_NPL2016_Tm_QEJZAH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 63.5043 _cell_length_b 3.954 _cell_length_c 14.4888 _cell_angle_alpha 90.0 _cell_angle_beta 103.6315 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307343810 1.190605410 0.223708420 C2 C 0.329140820 1.130252520 0.230914620 C3 C 0.342084080 0.999012650 0.314397360 C4 C 0.332805070 0.936053510 0.391257980 C5 C 0.311138810 1.002574420 0.385133470 C6 C 0.297809340 1.131370520 0.300917170 C7 C 0.365288230 0.931232460 0.321891650 C8 C 0.267346380 1.176989970 0.370057720 N1 N 0.294505430 1.316820090 0.131945080 O1 O 0.303827270 1.505422310 0.087419600 O2 O 0.275842970 1.219404180 0.105139610 O3 O 0.377378130 0.806050220 0.390483240 O4 O 0.276881450 1.208901070 0.290537640 H1 H 0.335790240 1.188005900 0.170429240 H2 H 0.343032040 0.834562670 0.455903710 H3 H 0.304397630 0.954172740 0.445698670 H4 H 0.276538140 1.318254410 0.431283690 H5 H 0.251152790 1.282147670 0.346602860 H6 H 0.266270010 0.911163020 0.389364170 H7 H 0.371125250 1.003230330 0.258127980 C9 C 0.060047320 0.325845880 0.383821900 C10 C 0.081852300 0.275834750 0.424102300 C11 C 0.095344090 0.140843480 0.370384560 C12 C 0.086488950 0.055405890 0.275415540 C13 C 0.064656760 0.100220290 0.235191410 C14 C 0.050833420 0.236296940 0.288548270 C15 C 0.118678500 0.092930290 0.412757470 C16 C 0.019483740 0.155398040 0.162533490 N2 N 0.046963490 0.479803350 0.444251590 O5 O 0.052072140 0.409062870 0.528983400 O6 O 0.032462390 0.673013470 0.407197790 O7 O 0.131227840 -0.036295150 0.372192020 O8 O 0.029537220 0.281753870 0.254716630 H8 H 0.088041420 0.342490950 0.498032100 H9 H 0.097148360 -0.048213740 0.234190630 H10 H 0.058160820 0.029159520 0.162017860 H11 H 0.021760930 -0.117951890 0.158609710 H12 H 0.002355020 0.212253170 0.152896420 H13 H 0.025701860 0.283259450 0.107501860 H14 H 0.124144240 0.183680570 0.487103810 #END data_NPL2016_Tm_QEJZAH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.0628 _cell_length_b 17.6952 _cell_length_c 11.8357 _cell_angle_alpha 90.0 _cell_angle_beta 88.5055 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.561559380 0.413607360 0.889530820 O2 O 0.273358950 0.311051260 0.910667810 O3 O 1.165550800 0.459821290 1.360312390 O4 O 0.600470020 0.209472570 1.026594920 N1 N 0.481008740 0.355994050 0.940773090 C1 C 0.645126400 0.341826470 1.048354720 C2 C 0.748213030 0.404480650 1.108017100 C3 C 0.896819120 0.395965980 1.211880580 C4 C 0.946319030 0.323041890 1.253969890 C5 C 0.847806490 0.260194260 1.194275800 C6 C 0.692610520 0.267892730 1.089998070 C7 C 1.010333170 0.462783430 1.274622950 C8 C 0.663227660 0.134288080 1.064161670 H1 H 0.711020830 0.459836760 1.071513560 H2 H 1.065985920 0.316960270 1.334187630 H3 H 0.892728380 0.204506990 1.227913840 H4 H 0.945570040 0.517851330 1.236069700 H5 H 0.554747540 0.124305490 1.148329820 H6 H 0.928015040 0.123078520 1.064996530 H7 H 0.547718940 0.097739380 1.002955820 #END data_NPL2016_Tm_QEKDIT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.4021 _cell_length_b 13.8373 _cell_length_c 6.7358 _cell_angle_alpha 90.0 _cell_angle_beta 106.6464 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.874739470 0.206284660 0.219414620 N2 N 0.713630420 0.290108600 -0.156346630 N3 N 0.324193510 0.133699060 -0.012274400 N4 N 0.595435360 0.107810490 0.290092140 N5 N -0.093781350 -0.045878560 0.188912730 N6 N 0.436826890 -0.104149640 0.777994060 S1 S 0.929837770 0.280760740 0.046784150 C1 C 0.531953620 0.245617680 -0.174301700 C2 C 0.497416680 0.182899130 -0.017235860 C3 C 0.380283810 0.086919310 0.174375760 C4 C 0.292304740 0.025221590 0.290487900 C5 C 0.463375630 0.007105200 0.481293250 C6 C 0.646358260 0.059108860 0.475631360 C7 C 0.681937150 0.170191140 0.173197190 C8 C 0.080119410 -0.013845150 0.234661250 C9 C 0.448762370 -0.054096000 0.644530200 Cl1 Cl 0.319279150 0.262553510 -0.398385520 Cl2 Cl 0.895344300 0.066764970 0.653069950 #END data_NPL2016_Tm_QEKDIT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9338 _cell_length_b 19.4892 _cell_length_c 7.8538 _cell_angle_alpha 90.0 _cell_angle_beta 112.6323 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.429343290 0.180159550 0.463684320 N2 N 0.198329370 0.254813180 0.568748350 N3 N 0.012971240 0.089382780 0.370044190 N4 N 0.284315650 0.073568090 0.334760570 N5 N -0.166941130 -0.102687650 0.144138980 N6 N 0.363836960 -0.136803090 0.075475510 S1 S 0.401965230 0.253632350 0.558247940 C1 C 0.080368990 0.205908690 0.509354780 C2 C 0.115972500 0.143621720 0.431913930 C3 C 0.113156570 0.045682530 0.309847580 C4 C 0.101592410 -0.018507200 0.231328910 C5 C 0.272067760 -0.029006810 0.206904700 C6 C 0.380595560 0.028427660 0.272116660 C7 C 0.294789270 0.137886540 0.413556720 C8 C -0.045980150 -0.064770840 0.183427390 C9 C 0.322546090 -0.088310310 0.134583890 Cl1 Cl -0.129443620 0.215158610 0.527760780 Cl2 Cl 0.593932070 0.045729130 0.281364560 #END data_NPL2016_Tm_QIJTOS # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.2782 _cell_length_b 14.2236 _cell_length_c 10.1511 _cell_angle_alpha 90.0 _cell_angle_beta 116.8497 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.628951160 0.000034600 0.679821500 O2 O 0.868110170 -0.170083460 0.729119000 O3 O 0.342387430 -0.256988450 0.565231920 O4 O 0.561002260 -0.428791850 0.601097870 O5 O 0.904003520 -0.259894570 0.549775480 O6 O 1.121509620 -0.420889250 0.558100420 C1 C 0.566303000 -0.090604750 0.701831880 C2 C 0.649428130 -0.166288000 0.637362800 C3 C 0.560424170 -0.263510280 0.637612500 C4 C 0.629339400 -0.341497860 0.565490210 C5 C 0.859839110 -0.344283050 0.606982970 C6 C 0.912238730 -0.425377570 0.531765770 C7 C 0.983419680 -0.186038700 0.651132880 H1 H 0.776632870 0.003056800 0.735007900 H2 H 0.287419290 -0.318313940 0.566908210 H3 H 0.487871280 -0.462358140 0.509986240 H4 H 1.193320480 -0.471451630 0.623928950 H5 H 0.398696790 -0.091519770 0.644923480 H6 H 0.616738150 -0.105573120 0.819309380 H7 H 0.615898740 -0.145413280 0.524944030 H8 H 0.614588200 -0.283639590 0.753975430 H9 H 0.548018540 -0.329327160 0.445994290 H10 H 0.953904790 -0.348566070 0.726857960 H11 H 0.875605980 -0.491939230 0.568508620 H12 H 0.815600340 -0.418928170 0.412397440 H13 H 0.981192840 -0.124827360 0.584941940 H14 H 1.140286250 -0.200737160 0.735909950 O7 O 0.332521350 0.422989030 0.725313280 O8 O 0.551097770 0.261252520 0.863649850 O9 O 0.842828510 0.462139440 0.829671210 O10 O 0.999321870 0.314367410 0.714689660 O11 O 0.872244810 0.186844280 0.977976550 O12 O 1.040743120 0.040599120 0.877419990 C8 C 0.485273800 0.423187260 0.875284730 C9 C 0.652845670 0.350908750 0.902286530 C10 C 0.761458080 0.368959020 0.805259030 C11 C 0.940320140 0.302669050 0.830125090 C12 C 0.903813800 0.198417280 0.848953890 C13 C 1.087976320 0.137071510 0.873873880 C14 C 0.665698340 0.185261920 0.950530880 H15 H 0.249747550 0.367764000 0.712420960 H16 H 0.742352270 0.501784610 0.755450600 H17 H 0.888338800 0.289893390 0.625788260 H18 H 1.045730430 0.028164410 0.972096000 H19 H 0.417851510 0.409067290 0.950456010 H20 H 0.552984080 0.493324800 0.898993880 H21 H 0.765536110 0.352538670 1.019163460 H22 H 0.642873700 0.360522540 0.690784810 H23 H 1.073346270 0.326140640 0.930552520 H24 H 0.769000550 0.171955700 0.751559220 H25 H 1.126864250 0.146325360 0.782908060 H26 H 1.220881250 0.159265360 0.976010480 H27 H 0.670025050 0.185710260 1.059904840 H28 H 0.586256220 0.122241710 0.889001040 #END data_NPL2016_Tm_QIJTOS01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.691 _cell_length_b 14.7127 _cell_length_c 13.2912 _cell_angle_alpha 90.0 _cell_angle_beta 99.8175 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.294487990 1.001882680 0.176296510 O2 O 0.052687220 1.153305850 0.255632940 O3 O 0.379796000 1.040965080 0.492380990 O4 O 0.085202240 1.187376830 0.569309520 O5 O 0.251088200 1.287634310 0.333128290 O6 O -0.087055400 1.429735340 0.405212990 C1 C 0.232443100 1.002622870 0.277212920 C2 C 0.259250310 1.098409340 0.321052780 C3 C 0.191174080 1.102776700 0.429764110 C4 C 0.220534200 1.196159650 0.480894420 C5 C 0.083690310 1.274163030 0.412581910 C6 C 0.076355100 1.363839940 0.468698540 C7 C 0.142989450 1.242485800 0.241115400 H1 H 0.116678900 1.013204350 0.130406000 H2 H 0.262487280 1.002385880 0.526787380 H3 H 0.199560140 1.218827480 0.625375950 H4 H 0.039476590 1.456909920 0.363950650 H5 H 0.389514800 0.958899050 0.324000000 H6 H 0.014867920 0.976256280 0.279881820 H7 H 0.478798380 1.123145820 0.319511480 H8 H -0.035302370 1.082029260 0.425369660 H9 H 0.452340240 1.210230370 0.502979240 H10 H -0.139857580 1.256969110 0.379604810 H11 H -0.033043410 1.353440730 0.533895290 H12 H 0.298021840 1.387196490 0.496790710 H13 H -0.048283250 1.276656480 0.198943850 H14 H 0.320660390 1.243881720 0.197238360 O7 O 0.418806510 0.257246450 0.742246330 O8 O 0.604034010 0.163127960 0.922754780 O9 O 0.722649760 0.043869230 0.690137050 O10 O 0.425935670 -0.091216900 0.797144860 O11 O 0.846356380 0.037960350 1.004125490 O12 O 0.694234600 -0.110173130 1.115008280 C8 C 0.712978050 0.230281760 0.769645270 C9 C 0.743367580 0.146020520 0.837053470 C10 C 0.604984700 0.061856910 0.780648420 C11 C 0.635334410 -0.027000670 0.842060830 C12 C 0.620880740 -0.020913980 0.956339900 C13 C 0.667321670 -0.114044820 1.007072250 C14 C 0.760187810 0.127941900 1.014487090 H15 H 0.365263550 0.285536280 0.801551390 H16 H 0.596041980 0.067884410 0.631761180 H17 H 0.421496010 -0.091017330 0.724464080 H18 H 0.541418800 -0.072322600 1.131491550 H19 H 0.845190810 0.285179720 0.809264130 H20 H 0.793660090 0.215381390 0.699162960 H21 H 0.974768440 0.133127040 0.862423390 H22 H 0.373275500 0.076844100 0.760759880 H23 H 0.854262420 -0.052184410 0.838013440 H24 H 0.409515580 0.006041350 0.966950090 H25 H 0.491083690 -0.158859590 0.972547370 H26 H 0.870809350 -0.142602000 0.991917150 H27 H 0.615863630 0.135552970 1.070738220 H28 H 0.961229160 0.165698220 1.039355100 #END data_NPL2016_Tm_QIXFUY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.5093 _cell_length_b 6.97 _cell_length_c 13.2077 _cell_angle_alpha 90.0 _cell_angle_beta 106.4988 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.297560390 0.256270950 0.954992330 O2 O 0.328090540 -0.169971530 1.170861600 C1 C 0.324928400 -0.079846540 0.990786690 C2 C 0.261100070 -0.217773240 0.946059760 C3 C 0.211686770 -0.151790650 0.838704050 C4 C 0.133833540 -0.218502320 0.817604310 C5 C 0.092656220 -0.111681670 0.883916910 C6 C 0.078719510 0.099740610 0.852275160 C7 C 0.047921970 0.220634970 0.926237060 C8 C 0.099458620 0.252947770 1.036874710 C9 C 0.165409230 0.376818820 1.038746690 C10 C 0.233845120 0.314440380 1.122915840 C11 C 0.261171740 0.118284600 1.100236410 C12 C 0.294587280 0.115793450 1.007483500 C13 C 0.316254080 0.024879130 1.197402450 C14 C 0.389147930 0.116170180 1.213128700 C15 C 0.422222940 0.015555490 1.155710090 C16 C 0.372458480 -0.146934440 1.102544160 C17 C 0.410586610 -0.323362330 1.077802180 C18 C 0.425094900 -0.270195420 0.971010130 C19 C 0.379155350 -0.088834120 0.926983330 H1 H 0.281487980 -0.360983950 0.937237520 H2 H 0.231346310 -0.232786950 1.004029230 H3 H 0.232723610 -0.205512720 0.775631070 H4 H 0.213035030 0.004300750 0.832468150 H5 H 0.132956900 -0.372989040 0.832719980 H6 H 0.105852900 -0.198367350 0.733753130 H7 H 0.122191410 -0.123129500 0.967571650 H8 H 0.041394690 -0.183365310 0.875826170 H9 H 0.128118860 0.166664070 0.846352310 H10 H 0.041781160 0.105422280 0.772435250 H11 H -0.000875120 0.151880980 0.934059980 H12 H 0.031472620 0.360373760 0.889204210 H13 H 0.070162320 0.319686220 1.087100570 H14 H 0.116494810 0.113163060 1.072970810 H15 H 0.154045640 0.526897740 1.052126320 H16 H 0.176395320 0.373044910 0.962263890 H17 H 0.275560590 0.421846960 1.127915890 H18 H 0.223704510 0.309427210 1.200422360 H19 H 0.216258900 0.018097630 1.079948690 H20 H 0.295774800 0.023793650 1.266052450 H21 H 0.407076520 0.245825300 1.257655840 H22 H 0.473638380 0.044123380 1.143118250 H23 H 0.459359350 -0.354423210 1.140478460 H24 H 0.375658190 -0.448068200 1.069775550 H25 H 0.481729320 -0.241233770 0.982082330 H26 H 0.410948440 -0.389730240 0.915620020 H27 H 0.353998510 -0.096858070 0.842154720 H28 H 0.411827990 0.040933850 0.940833860 #END data_NPL2016_Tm_QIXFUY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.506 _cell_length_b 7.0153 _cell_length_c 13.8907 _cell_angle_alpha 90.0 _cell_angle_beta 99.5721 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.703192760 0.234006720 0.049759660 O2 O 0.718776210 -0.200846190 -0.136713130 C1 C 0.683897660 -0.102712130 0.018787820 C2 C 0.747684330 -0.234052150 0.074612950 C3 C 0.780491230 -0.161130040 0.177920060 C4 C 0.865285750 -0.218020030 0.213526780 C5 C 0.924199240 -0.110034050 0.163291240 C6 C 0.932227380 0.101515390 0.191195330 C7 C 0.980517190 0.219556850 0.129922980 C8 C 0.943636460 0.242504740 0.022161360 C9 C 0.867931160 0.359178640 0.005552300 C10 C 0.808902850 0.291423600 -0.082333020 C11 C 0.776519590 0.093921560 -0.065881500 C12 C 0.719428740 0.092515740 0.007501860 C13 C 0.736134950 -0.008074280 -0.160907660 C14 C 0.656324540 0.077149280 -0.193192270 C15 C 0.607837070 -0.020485300 -0.147944280 C16 C 0.654006620 -0.176965920 -0.087644310 C17 C 0.606552130 -0.352649160 -0.072126930 C18 C 0.570432700 -0.301423170 0.020053180 C19 C 0.609558900 -0.112881340 0.062908570 H1 H 0.793710910 -0.249791460 0.031180510 H2 H 0.723993030 -0.377102740 0.079864730 H3 H 0.744887060 -0.215593920 0.229505200 H4 H 0.775193890 -0.006122350 0.180789560 H5 H 0.879302410 -0.193752840 0.292442500 H6 H 0.871726440 -0.371612890 0.202730280 H7 H 0.907849300 -0.124931980 0.084129270 H8 H 0.981023360 -0.178458680 0.181664580 H9 H 0.874770030 0.165792110 0.185944270 H10 H 0.958507920 0.111955440 0.268317830 H11 H 0.990540890 0.361232750 0.162895090 H12 H 1.037774600 0.153751300 0.133959980 H13 H 0.985652400 0.309738870 -0.017339120 H14 H 0.933539760 0.100831390 -0.010409980 H15 H 0.881570040 0.509361400 -0.004421270 H16 H 0.839725860 0.354008210 0.069858710 H17 H 0.761211560 0.393679110 -0.096407280 H18 H 0.836395730 0.287298280 -0.147736480 H19 H 0.824479660 -0.000067450 -0.036332980 H20 H 0.774074040 -0.011668500 -0.215633030 H21 H 0.644352880 0.202150500 -0.238670360 H22 H 0.546906860 0.005965850 -0.148779090 H23 H 0.563112780 -0.383663920 -0.136062550 H24 H 0.644709500 -0.476264050 -0.059144420 H25 H 0.581455500 -0.415550300 0.073954150 H26 H 0.507694650 -0.285057890 0.002153180 H27 H 0.573480500 0.011579110 0.040660220 H28 H 0.620603000 -0.113006680 0.142462850 #END data_NPL2016_Tm_QIYFEJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.1903 _cell_length_b 12.3043 _cell_length_c 19.7881 _cell_angle_alpha 90.0 _cell_angle_beta 106.5828 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.152635720 1.090857260 0.018067390 S2 S 0.338544320 1.054724660 -0.253313210 O1 O 0.180936450 1.222757510 -0.160159740 O2 O 0.104049810 1.173521580 -0.267554260 N1 N 0.140525590 1.154241310 -0.204681420 N2 N 0.394855430 1.144682160 -0.093916700 C1 C 0.293596980 1.101823560 0.019802720 C2 C 0.074099780 1.106627820 -0.074994730 C3 C 0.094695410 1.020713200 -0.123833420 C4 C 0.074127210 0.912423950 -0.110623760 C5 C 0.096773780 0.828633530 -0.150503850 C6 C 0.142736840 0.851159690 -0.204107070 C7 C 0.160653790 0.957374450 -0.221556950 C8 C 0.132211730 1.040963380 -0.182008850 C9 C 0.215019610 0.975429790 -0.278202440 C10 C 0.431512620 0.975498000 -0.182096940 C11 C 0.397460360 0.952730980 -0.117302010 C12 C 0.389367050 0.846064400 -0.096511040 C13 C 0.358331910 0.822065550 -0.036559750 C14 C 0.329572730 0.906611680 0.000407600 C15 C 0.333342470 1.014889550 -0.020017340 C16 C 0.373525350 1.039264830 -0.077068900 H1 H 0.333101950 1.097119670 0.076332950 H2 H 0.305927090 1.183806810 0.003160220 H3 H -0.006528210 1.098046180 -0.071208110 H4 H 0.083760760 1.188552560 -0.092148100 H5 H 0.043858590 0.895146230 -0.066330750 H6 H 0.082001710 0.745223860 -0.138583010 H7 H 0.166341220 0.785163390 -0.232567060 H8 H 0.165266700 1.022159210 -0.321941820 H9 H 0.231037660 0.896857730 -0.298449620 H10 H 0.500896970 1.028701810 -0.169636180 H11 H 0.451626370 0.900410740 -0.204492530 H12 H 0.408394170 0.780779730 -0.127702140 H13 H 0.354488930 0.738624220 -0.020051860 H14 H 0.299789100 0.889186660 0.044984270 H15 H 0.374884510 1.204779580 -0.065708590 H16 H 0.372676350 1.161858520 -0.146103380 #END data_NPL2016_Tm_QIYFEJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.5413 _cell_length_b 21.3634 _cell_length_c 10.0778 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.926044180 0.108026850 0.039022640 S2 S 0.545971340 0.193006980 -0.258130910 O1 O 0.839885230 0.258004490 0.047813310 O2 O 0.787864530 0.235439780 -0.147648720 N1 N 0.787542930 0.230193880 -0.026465770 N2 N 0.835504390 0.112120100 -0.251611590 C1 C 0.876489440 0.034310320 -0.027784580 C2 C 0.846417870 0.134731420 0.169489370 C3 C 0.747332930 0.146364510 0.132283110 C4 C 0.679949790 0.110850940 0.194848860 C5 C 0.587167050 0.119119970 0.166146000 C6 C 0.560786690 0.160793110 0.068384010 C7 C 0.625859750 0.195295740 -0.003056250 C8 C 0.717849370 0.189361550 0.035614400 C9 C 0.591432410 0.236634870 -0.113649320 C10 C 0.644125410 0.145667060 -0.316766770 C11 C 0.670388760 0.091365430 -0.228224020 C12 C 0.602348530 0.051829470 -0.178087700 C13 C 0.622396420 0.005709310 -0.085634440 C14 C 0.711708410 0.001176130 -0.036999380 C15 C 0.781728220 0.038873740 -0.086134550 C16 C 0.762572740 0.081717770 -0.189743380 H1 H 0.927553220 0.021927650 -0.103171800 H2 H 0.878787350 -0.001359870 0.049452140 H3 H 0.848415380 0.100948750 0.250477210 H4 H 0.879065850 0.177709760 0.203578370 H5 H 0.700838850 0.076188410 0.267264890 H6 H 0.535846250 0.091783480 0.218192610 H7 H 0.488981860 0.165517070 0.041609450 H8 H 0.531007750 0.262390270 -0.079790160 H9 H 0.642249730 0.270090180 -0.147897790 H10 H 0.621280890 0.130120560 -0.414738870 H11 H 0.700774470 0.178050180 -0.332094390 H12 H 0.531839980 0.059339490 -0.209066350 H13 H 0.568675520 -0.024615550 -0.048118000 H14 H 0.727572500 -0.031926030 0.041414400 H15 H 0.817574190 0.148399450 -0.310027630 H16 H 0.885725290 0.125661320 -0.188103460 #END data_NPL2016_Tm_QIZHIQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.056 _cell_length_b 8.4988 _cell_length_c 11.4151 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.465327750 -0.057521480 0.426392890 Cl2 Cl 0.465983650 0.556812660 0.425189370 N1 N 0.199963390 0.108745760 0.326251480 N2 N 0.448310000 0.249636210 0.419427020 N3 N 0.200322140 0.390229400 0.325642490 N4 N -0.038526230 0.249362760 0.237002290 C1 C 0.358784240 0.119546870 0.385989490 C2 C 0.359065820 0.379618450 0.385476750 C3 C 0.124365560 0.249442480 0.297474220 H1 H -0.095213600 0.146230980 0.211779440 H2 H -0.095614320 0.352542840 0.212230820 #END data_NPL2016_Tm_QIZHIQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3916 _cell_length_b 11.6373 _cell_length_c 15.0704 _cell_angle_alpha 90.0 _cell_angle_beta 117.3004 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.338362540 0.612742130 0.140170540 Cl2 Cl 0.932628310 0.551971840 0.114690020 N1 N 0.642908320 0.576229250 0.136662730 N2 N 0.610367340 0.497741530 0.272848680 N3 N 0.846620040 0.396290900 0.392657940 N4 N 0.882639580 0.469990150 0.261223170 C1 C 0.778266070 0.455887650 0.306941610 C2 C 0.805951840 0.530059950 0.178223090 C3 C 0.554456740 0.555764480 0.189000430 H1 H 0.968003650 0.359702330 0.416807080 H2 H 0.768854670 0.380885690 0.425994700 Cl3 Cl 0.230338940 0.222400580 0.616049580 Cl4 Cl 0.855901290 0.275995500 0.625804390 N5 N 0.534838260 0.255037250 0.611597920 N6 N 0.272007600 0.326174200 0.474590390 N7 N 0.300665150 0.418609120 0.347682250 N8 N 0.558646640 0.350758720 0.479068770 C4 C 0.378869940 0.363963210 0.435725420 C5 C 0.624192940 0.296433780 0.565107780 C6 C 0.359370080 0.273739760 0.560977970 H3 H 0.376139760 0.447126620 0.316248290 H4 H 0.166792230 0.429015610 0.313664250 #END data_NPL2016_Tm_QNACRD04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 13.2001 _cell_length_b 4.3396 _cell_length_c 13.3333 _cell_angle_alpha 90.0 _cell_angle_beta 99.1436 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.332738030 0.548405540 0.139609710 O2 O 0.667457900 1.451648220 -0.139626710 N1 N 0.348672420 0.785930110 -0.153647720 N2 N 0.651343630 1.214181290 0.153693280 C1 C 0.178219750 0.329614470 -0.017434530 C2 C 0.105518590 0.230515380 -0.096891090 C3 C 0.114182950 0.318136400 -0.196567310 C4 C 0.194321200 0.501680250 -0.215953820 C5 C 0.268566640 0.603169330 -0.135167640 C6 C 0.424181750 0.893505590 -0.078080150 C7 C 0.420598610 0.814783130 0.024355010 C8 C 0.337035360 0.618856400 0.051327070 C9 C 0.260555560 0.516379540 -0.034740190 C10 C 0.496346270 0.922196020 0.100866920 C11 C 0.821970030 1.670007080 0.017476210 C12 C 0.894660200 1.769053460 0.096947430 C13 C 0.885916280 1.681621450 0.196620400 C14 C 0.805715390 1.498299580 0.215975730 C15 C 0.731470780 1.396848670 0.135176610 C16 C 0.575881760 1.106889110 0.078017880 C17 C 0.579482830 1.185516160 -0.024411040 C18 C 0.663087500 1.381256570 -0.051353900 C19 C 0.739561690 1.483494870 0.034753030 C20 C 0.503744220 1.078030830 -0.100941600 H1 H 0.352363010 0.844420610 -0.226137100 H2 H 0.174522810 0.267584870 0.060561450 H3 H 0.042278010 0.086508710 -0.082822030 H4 H 0.057416840 0.241262020 -0.259383210 H5 H 0.200629840 0.568624160 -0.293108540 H6 H 0.490795480 0.856593260 0.178263300 H7 H 0.647346660 1.156777230 0.226207640 H8 H 0.825716420 1.731924520 -0.060520120 H9 H 0.957951130 1.912869430 0.082890350 H10 H 0.942672500 1.758433050 0.259454000 H11 H 0.799359890 1.431442550 0.293128150 H12 H 0.509334600 1.143497280 -0.178340450 #END data_NPL2016_Tm_QNACRD07 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.4923 _cell_length_b 4.4255 _cell_length_c 30.8636 _cell_angle_alpha 90.0 _cell_angle_beta 102.6213 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.180859960 0.300419090 0.083725810 O2 O 0.817980600 -0.301267350 -0.083798460 N1 N 0.770278940 -0.250162790 0.078658210 N2 N 0.229083970 0.250244460 -0.078672440 C1 C 0.457432320 0.044790900 0.164050010 C2 C 0.598666450 -0.085789450 0.201913550 C3 C 0.799732210 -0.273695120 0.198540310 C4 C 0.857569880 -0.329182260 0.157917930 C5 C 0.713870080 -0.196782290 0.119243140 C6 C 0.511588960 -0.007426910 0.122285460 C7 C 0.637168170 -0.127600950 0.039421490 C8 C 0.431982890 0.064474670 0.040176130 C9 C 0.358091740 0.134779670 0.082447830 C10 C 0.701705350 -0.189545220 -0.000859280 C11 C 0.541950720 -0.044566680 -0.164086320 C12 C 0.401077710 0.086666870 -0.201929730 C13 C 0.200251150 0.274914980 -0.198536050 C14 C 0.142269450 0.330044630 -0.157915550 C15 C 0.285419370 0.196709670 -0.119267350 C16 C 0.487599810 0.007230760 -0.122326610 C17 C 0.361989880 0.127114710 -0.039470460 C18 C 0.567152090 -0.064966500 -0.040228280 C19 C 0.640929270 -0.135361690 -0.082503410 C20 C 0.297424460 0.189009980 0.000811360 H1 H 0.913332210 -0.389770600 0.077246610 H2 H 0.300907060 0.191197700 0.165127290 H3 H 0.555484560 -0.044200730 0.233983440 H4 H 0.911663140 -0.376968220 0.228115320 H5 H 1.013217600 -0.474357650 0.155515100 H6 H 0.857472180 -0.335308230 -0.002891220 H7 H 0.084437330 0.387813400 -0.077486900 H8 H 0.698371450 -0.191119410 -0.165175870 H9 H 0.444417640 0.045419990 -0.233994750 H10 H 0.088697790 0.378853660 -0.228090710 H11 H -0.013109840 0.475635590 -0.155497930 H12 H 0.141671900 0.334799770 0.002837230 #END data_NPL2016_Tm_QNGHSU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 9.9888 _cell_length_b 15.6056 _cell_length_c 10.0739 _cell_angle_alpha 90.675 _cell_angle_beta 101.9246 _cell_angle_gamma 94.4378 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.670789240 0.476709160 0.650981710 O2 O 0.625102600 0.547899140 0.565829360 O3 O 0.554442720 0.465471940 0.367641440 O4 O 0.788251120 0.473877510 0.393007270 O5 O 1.013011810 0.497740520 0.419479980 C1 C 0.508765470 0.516646510 0.467125910 C2 C 0.406027350 0.461635510 0.532344040 C3 C 0.420172390 0.364499820 0.525863350 C4 C 0.563288320 0.334907300 0.587076660 C5 C 0.581394950 0.244423250 0.532093170 C6 C 0.725077430 0.216092330 0.590716710 C7 C 0.839710220 0.282313350 0.570038280 C8 C 0.823046360 0.370710960 0.629442910 C9 C 0.681498480 0.400861140 0.569551290 C10 C 0.670783400 0.423273450 0.420225470 C11 C 0.933552550 0.441672550 0.613343580 C12 C 0.918396330 0.471583950 0.468306620 C13 C 1.080360050 0.420484180 0.672414510 C14 C 0.471134610 0.177273320 0.560314660 C15 C 0.452634830 0.595208830 0.396136760 H1 H 0.302305230 0.473070380 0.478990890 H2 H 0.417513890 0.485224980 0.636830070 H3 H 0.344826670 0.332269600 0.576953160 H4 H 0.391659640 0.343137770 0.419262080 H5 H 0.573694070 0.331302860 0.697378830 H6 H 0.569633570 0.247724520 0.421539670 H7 H 0.734370000 0.205900860 0.699742320 H8 H 0.736699710 0.154040710 0.544563930 H9 H 0.939410510 0.261132570 0.618398710 H10 H 0.840821480 0.286665170 0.461687770 H11 H 0.827594590 0.363949330 0.738479750 H12 H 0.662061520 0.364188010 0.359210220 H13 H 0.911925880 0.498078400 0.668798460 H14 H 1.088393820 0.398424940 0.776156320 H15 H 1.112655400 0.370358670 0.612270720 H16 H 1.151644630 0.477085130 0.673605170 H17 H 0.367983530 0.191094800 0.509310350 H18 H 0.488938310 0.113396380 0.525296610 H19 H 0.473556630 0.174548880 0.669344720 H20 H 0.533271390 0.630847600 0.356388050 H21 H 0.369109220 0.574218530 0.311302770 H22 H 0.414188610 0.636026520 0.466130230 O6 O 0.675149340 0.704635920 0.144373890 O7 O 0.636556550 0.785471120 0.083052630 O8 O 0.571202140 0.729698790 -0.136828720 O9 O 0.804642780 0.733326960 -0.105069210 O10 O 1.029476590 0.760689330 -0.059914440 C16 C 0.523062850 0.767213680 -0.025732530 C17 C 0.412730460 0.704376170 0.015381920 C18 C 0.423628820 0.609851250 -0.021489420 C19 C 0.561835920 0.572894510 0.036891040 C20 C 0.577048430 0.487937680 -0.037457250 C21 C 0.719566260 0.455330350 0.012269800 C22 C 0.836372650 0.523731570 0.007463720 C23 C 0.823554560 0.603155110 0.093328310 C24 C 0.685307710 0.640166220 0.042257130 C25 C 0.682343100 0.680613300 -0.096158910 C26 C 0.939616720 0.674921770 0.103189760 C27 C 0.931477150 0.724842900 -0.026590730 C28 C 1.083449480 0.645401250 0.152565370 C29 C 0.464201500 0.418383390 -0.023579500 C30 C 0.474534800 0.853688260 -0.071308550 H23 H 0.312094750 0.722292190 -0.036953740 H24 H 0.418751820 0.713839540 0.124052350 H25 H 0.341785650 0.571159940 0.012323720 H26 H 0.402738830 0.602843340 -0.132151910 H27 H 0.565214340 0.558509890 0.143811410 H28 H 0.566157670 0.501205760 -0.145844620 H29 H 0.728266720 0.434330540 0.117092120 H30 H 0.728973440 0.398453390 -0.048633610 H31 H 0.934968290 0.497820030 0.046236020 H32 H 0.836653950 0.540983250 -0.097643180 H33 H 0.823608990 0.582031460 0.196779450 H34 H 0.671859210 0.629667040 -0.173478760 H35 H 0.920964300 0.722502100 0.176769150 H36 H 1.087049380 0.607923800 0.244070810 H37 H 1.113758960 0.605646760 0.075649990 H38 H 1.158763950 0.700658720 0.175323430 H39 H 0.362357750 0.435337820 -0.073430720 H40 H 0.481619880 0.357501160 -0.069460620 H41 H 0.463582160 0.407497930 0.083465810 H42 H 0.560857330 0.895132130 -0.090908410 H43 H 0.397326160 0.844144360 -0.165249960 H44 H 0.429969340 0.883528150 0.006088640 O11 O 0.933395960 0.984634170 0.459642290 O12 O 0.974826430 1.062714260 0.542896570 O13 O 1.034778030 0.993692540 0.746086590 O14 O 0.801036040 0.974865430 0.711564000 O15 O 0.575720600 0.976219850 0.673906340 C31 C 1.086494360 1.046090100 0.648110910 C32 C 1.195247420 0.998843040 0.593950380 C33 C 1.178919910 0.900699660 0.604572800 C34 C 1.039438250 0.855805460 0.532562330 C35 C 1.018300610 0.763591590 0.583523930 C36 C 0.875662250 0.720935430 0.519103040 C37 C 0.759234790 0.775535390 0.535996540 C38 C 0.778391820 0.864626600 0.477104290 C39 C 0.918417540 0.910025130 0.542318440 C40 C 0.921983700 0.937149360 0.690026070 C41 C 0.666121330 0.924966680 0.486910300 C42 C 0.673735760 0.958640790 0.630616660 C43 C 0.520938650 0.888062280 0.421854870 C44 C 1.130235450 0.707335740 0.558374920 C45 C 1.138149480 1.132641620 0.716854540 H45 H 1.296354250 1.021819120 0.653146590 H46 H 1.191590930 1.017652140 0.489318660 H47 H 1.260184410 0.873794310 0.563629760 H48 H 1.197136640 0.885525320 0.712174860 H49 H 1.037434920 0.850995970 0.423457340 H50 H 1.025425750 0.768338170 0.693656520 H51 H 0.870520580 0.709202900 0.410444280 H52 H 0.862018280 0.657880980 0.563009820 H53 H 0.660758390 0.743578030 0.484562720 H54 H 0.754403620 0.781350950 0.643470810 H55 H 0.779062810 0.855477240 0.369155460 H56 H 0.930274450 0.880308780 0.752226920 H57 H 0.690553770 0.982588920 0.432516310 H58 H 0.516668960 0.866454730 0.317328640 H59 H 0.487257230 0.833810610 0.477668990 H60 H 0.448415490 0.936781180 0.421204250 H61 H 1.231901810 0.730861890 0.615143440 H62 H 1.109510640 0.641475560 0.588944180 H63 H 1.133566870 0.705030310 0.450440360 H64 H 1.055225670 1.160010250 0.753977610 H65 H 1.220961450 1.123429960 0.803542980 H66 H 1.176429410 1.175822730 0.646297320 O16 O 0.949620190 0.213390410 0.965782870 O17 O 0.989130470 0.300164450 1.021395040 O18 O 1.057442640 0.260165500 1.244216140 O19 O 0.824365080 0.240150310 1.216844680 O20 O 0.599169780 0.242062270 1.177192570 C46 C 1.103856430 0.297340020 1.129846790 C47 C 1.213685520 0.243013450 1.091471330 C48 C 1.202254510 0.149092610 1.134197410 C49 C 1.063955450 0.097055450 1.079358020 C50 C 1.049706650 0.013213820 1.157670600 C51 C 0.907283510 -0.034785870 1.110500450 C52 C 0.790897770 0.022686190 1.114539240 C53 C 0.802319560 0.100482090 1.025144340 C54 C 0.940876110 0.152388100 1.072210030 C55 C 0.946201570 0.198785700 1.208504920 C56 C 0.686610610 0.160998980 1.014058250 C57 C 0.696481880 0.215615610 1.142258540 C58 C 0.542467470 0.116571420 0.966999550 C59 C 1.162550400 -0.045913410 1.146311560 C60 C 1.151559050 0.390737420 1.166829250 H67 H 1.314638580 0.272204010 1.141800710 H68 H 1.206955010 0.247333030 0.982243400 H69 H 1.283682340 0.116606520 1.102033530 H70 H 1.223892360 0.148585770 1.245109960 H71 H 1.059526250 0.078640720 0.972990960 H72 H 1.061068800 0.031236780 1.265416870 H73 H 0.897583300 -0.059685250 1.006318180 H74 H 0.898512270 -0.090699090 1.173568050 H75 H 0.691991210 -0.013821190 1.078449230 H76 H 0.792390460 0.043310040 1.219274790 H77 H 0.800812250 0.075986050 0.922319580 H78 H 0.958362190 0.152033980 1.288845430 H79 H 0.704850060 0.208100490 0.938584790 H80 H 0.536519100 0.078591050 0.873771630 H81 H 0.514198880 0.074024920 1.043735370 H82 H 0.467038740 0.164138550 0.947583660 H83 H 1.264925580 -0.016231040 1.190102210 H84 H 1.148244330 -0.105628870 1.199153050 H85 H 1.159482800 -0.062793570 1.039848020 H86 H 1.071837510 0.421350430 1.204596010 H87 H 1.243189650 0.393784810 1.247937170 H88 H 1.175637990 0.423844490 1.078928410 #END data_NPL2016_Tm_QNGHSU02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 9.9437 _cell_length_b 23.9827 _cell_length_c 6.4754 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.407215050 0.620088810 0.976905530 O2 O 0.200321360 0.588885810 1.011464540 O3 O 0.431689740 0.730357700 0.798322120 O4 O 0.430619000 0.698642360 0.606531420 O5 O 0.593916080 0.676165450 0.958785450 C1 C 0.288141690 0.602569930 0.894945200 C2 C 0.270887160 0.603056420 0.660915420 C3 C 0.404361900 0.601617540 0.541240610 C4 C 0.499040420 0.645622240 0.631342710 C5 C 0.525664870 0.633125840 0.859408940 C6 C 0.564823050 0.730641110 0.875071540 C7 C 0.666557490 0.744394020 0.702653840 C8 C 0.730842250 0.692817170 0.603542890 C9 C 0.632734420 0.649830900 0.509742540 C10 C 0.701244480 0.592646120 0.476465420 C11 C 0.601742380 0.548270090 0.399916510 C12 C 0.473653850 0.544642500 0.529976120 C13 C 0.168977430 0.558907040 0.593637970 C14 C 0.564468530 0.771015020 1.054641950 C15 C 0.821026800 0.597003670 0.328500130 H1 H 0.227295150 0.644200640 0.630698570 H2 H 0.382353300 0.614614380 0.382379070 H3 H 0.590545190 0.596679080 0.871744520 H4 H 0.746959900 0.769685690 0.769566420 H5 H 0.615296840 0.770143070 0.588160470 H6 H 0.792258950 0.672091950 0.720704480 H7 H 0.799752180 0.706888540 0.483035540 H8 H 0.601301930 0.665218380 0.357572840 H9 H 0.740194750 0.578796100 0.626724430 H10 H 0.652007920 0.507688690 0.398130620 H11 H 0.574097290 0.557706920 0.239603440 H12 H 0.497418060 0.529283630 0.685115230 H13 H 0.404994690 0.514238060 0.462056580 H14 H 0.203484930 0.516802480 0.629698190 H15 H 0.073939880 0.565297920 0.673702310 H16 H 0.151565800 0.561617080 0.427237340 H17 H 0.546007530 0.813354190 0.999933150 H18 H 0.485904230 0.759089770 1.163410790 H19 H 0.661636040 0.769035000 1.132357480 H20 H 0.900225610 0.624006440 0.388514640 H21 H 0.865142010 0.555892340 0.301603110 H22 H 0.788902560 0.613636230 0.178954140 #END data_NPL2016_Tm_QOTGOV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 29.4124 _cell_length_b 6.7 _cell_length_c 7.5262 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.232420880 0.524163060 0.607340710 O2 O 0.302450140 0.423288340 0.586352320 N1 N 0.349321360 0.899403930 0.865366290 N2 N 0.335771620 1.207435230 0.998222190 N3 N 0.273361390 0.542944750 0.634544700 C1 C 0.319754640 1.044401170 0.910573200 C2 C 0.272660760 1.030316860 0.870313450 C3 C 0.256998330 0.866652240 0.779364300 C4 C 0.288286850 0.718852830 0.731503740 C5 C 0.333749130 0.741740920 0.777433010 C6 C 0.378736890 1.223101670 1.097955870 C7 C 0.383465500 1.055607340 1.237326300 C8 C 0.427522230 1.083497950 1.344618970 C9 C 0.468618520 1.080340080 1.218085030 C10 C 0.464169470 1.249686460 1.081180610 C11 C 0.462508980 1.451442070 1.178372960 C12 C 0.421351610 1.454621320 1.304496880 C13 C 0.377633450 1.425461480 1.195315020 C14 C 0.420282250 1.220870660 0.972746080 C15 C 0.425847540 1.285436230 1.441699570 H1 H 0.311552980 1.304699210 1.037072550 H2 H 0.249604340 1.147907840 0.910902400 H3 H 0.221524560 0.848086910 0.745557990 H4 H 0.358057300 0.627172270 0.741539480 H5 H 0.383566600 0.911443210 1.169871880 H6 H 0.353880060 1.059011160 1.325784600 H7 H 0.430519060 0.962325620 1.441363920 H8 H 0.470457060 0.936244110 1.149836320 H9 H 0.500148080 1.097626620 1.293953850 H10 H 0.493289930 1.246616520 0.990768030 H11 H 0.459996920 1.573667260 1.082213070 H12 H 0.493872480 1.474657230 1.254058080 H13 H 0.419682930 1.598428820 1.373102140 H14 H 0.374320910 1.545782210 1.097555390 H15 H 0.347844790 1.431293720 1.282964670 H16 H 0.420929520 1.080112450 0.900332750 H17 H 0.416432250 1.340916430 0.875161270 H18 H 0.456730270 1.306824320 1.520673230 H19 H 0.397038540 1.288831510 1.533925970 #END data_NPL2016_Tm_QOTGOV02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 7.6353 _cell_length_b 29.4997 _cell_length_c 6.7094 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.670954370 0.734381450 0.904287280 O2 O 0.666826150 0.804082850 0.799433190 N1 N 0.937270060 0.848635080 1.282187940 N2 N 1.070412380 0.833505220 1.587071120 N3 N 0.706702980 0.774784340 0.921134610 C1 C 0.982875730 0.818407820 1.423573270 C2 C 0.941580840 0.771599980 1.406079480 C3 C 0.850329600 0.756863620 1.242241410 C4 C 0.803033660 0.788773660 1.097653570 C5 C 0.849598940 0.833918910 1.123952630 C6 C 1.165700570 0.876665350 1.608271370 C7 C 1.295316800 0.884661110 1.435579770 C8 C 1.397717970 0.928900120 1.469665270 C9 C 1.269173160 0.968946380 1.484150220 C10 C 1.141046090 0.961186480 1.657750050 C11 C 1.244257920 0.957495820 1.853899340 C12 C 1.373615130 0.917613310 1.839759240 C13 C 1.269949070 0.873618410 1.804480010 C14 C 1.501349370 0.925459110 1.665787500 C15 C 1.037931650 0.917086150 1.622122350 H1 H 1.107718640 0.808879830 1.682307860 H2 H 0.981887070 0.748025520 1.521105460 H3 H 0.815574830 0.721658000 1.221284840 H4 H 0.814030640 0.858706420 1.011936000 H5 H 1.223049090 0.886229830 1.295566750 H6 H 1.385564450 0.855845490 1.426536210 H7 H 1.487771970 0.934213990 1.345021390 H8 H 1.196305030 0.972405580 1.344409530 H9 H 1.341616990 1.000574980 1.506713300 H10 H 1.048918350 0.989523930 1.666542620 H11 H 1.315760760 0.989019550 1.882452780 H12 H 1.154455360 0.952391960 1.979218470 H13 H 1.446915350 0.914559570 1.979253910 H14 H 1.179146290 0.867866750 1.928449710 H15 H 1.359716520 0.844616850 1.797658720 H16 H 1.596550970 0.897740910 1.657294650 H17 H 1.575726580 0.956676720 1.691069230 H18 H 0.945988130 0.910944200 1.744409190 H19 H 0.962376860 0.919092380 1.484556580 #END data_NPL2016_Tm_QOYJOD # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3619 _cell_length_b 6.0189 _cell_length_c 8.9977 _cell_angle_alpha 90.0 _cell_angle_beta 93.876 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.642204760 0.781611830 0.238381060 N2 N 0.619235110 0.975174090 0.310797480 N3 N 0.852181120 0.901696360 0.311087160 N4 N 0.779771110 1.245924180 0.432369270 O1 O 0.838510860 0.561501030 0.179622230 O2 O 0.908216000 1.282003910 0.458496740 O3 O 0.680894640 1.361060900 0.467070770 C1 C 0.786199350 0.721943970 0.234169760 C2 C 0.746984050 1.042102640 0.351160650 H1 H 0.559366220 0.686616020 0.199283640 H2 H 0.958390600 0.927409980 0.328130150 #END data_NPL2016_Tm_QOYJOD06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.313 _cell_length_b 11.0004 _cell_length_c 19.0079 _cell_angle_alpha 106.8001 _cell_angle_beta 97.4521 _cell_angle_gamma 90.4602 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.299093800 0.912164410 0.893939160 N2 N 0.426287070 0.839324720 0.932301610 N3 N 0.707503060 0.907896060 0.879071300 N4 N 0.431259860 1.032934540 0.815408660 C1 C 0.685479460 0.831798310 0.926112470 C2 C 0.473225800 0.950750580 0.862857910 O1 O 0.844675350 0.775739490 0.953474550 O2 O 0.619632100 1.055623350 0.789181060 O3 O 0.219851310 1.071288040 0.805494280 H1 H 0.334442060 0.797552320 0.962999240 H2 H 0.869039530 0.926150010 0.860646800 N5 N 0.897592240 0.026608310 0.609995020 N6 N 0.987709150 -0.083919790 0.570321810 N7 N 1.320058060 0.036406120 0.624947110 N8 N 1.105396530 0.223862810 0.691077510 C3 C 1.252697290 -0.085658640 0.576438860 C4 C 1.101572010 0.095297030 0.641992110 O4 O 1.385423810 -0.168633540 0.548055690 O5 O 1.318770320 0.271455130 0.718428210 O6 O 0.903827710 0.272566750 0.701163700 H3 H 0.866261820 -0.155176180 0.538342210 H4 H 1.499290230 0.071977610 0.644347670 N9 N 0.711535550 0.516045140 0.605056770 N10 N 0.581984820 0.403628450 0.568764350 N11 N 0.304659770 0.526689630 0.621559650 N12 N 0.584944750 0.717334090 0.681646940 C5 C 0.323676580 0.402139720 0.576236650 C6 C 0.539490740 0.586606710 0.635698760 O7 O 0.163092580 0.317635630 0.550901420 O8 O 0.394801610 0.769592870 0.703924270 O9 O 0.800301640 0.763430350 0.693910010 H5 H 0.672169830 0.330144520 0.539022370 H6 H 0.144827070 0.563900760 0.640306600 N13 N 0.103938360 0.414873070 0.889836990 N14 N 0.011724730 0.340936170 0.927859420 N15 N -0.318438030 0.408869780 0.875050100 N16 N -0.100172750 0.534926070 0.811322060 C7 C -0.253417740 0.332164460 0.921615780 C8 C -0.098747220 0.453302480 0.859142330 O10 O -0.387794850 0.274765630 0.948579530 O11 O -0.312197580 0.565363470 0.790106630 O12 O 0.101925130 0.566154680 0.796744030 H7 H 0.132121010 0.299810690 0.958568610 H8 H -0.497038280 0.425302830 0.856024110 #END data_NPL2016_Tm_QOYNOH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.0234 _cell_length_b 14.1646 _cell_length_c 8.6107 _cell_angle_alpha 90.0 _cell_angle_beta 113.0116 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.653680400 0.111025640 0.191671600 O1 O 0.917461720 -0.186355830 0.091374150 O2 O 0.720706020 0.023797320 -0.337347970 N1 N 0.796737620 -0.048298260 0.135813430 N2 N 0.820875010 -0.084913140 -0.124990990 N3 N 0.698086100 0.060718170 -0.090039360 C1 C 0.720187150 0.036805410 0.077379890 C2 C 0.841706150 -0.103084260 0.036295660 C3 C 0.748750950 -0.003080530 -0.181476900 C4 C 0.954810130 -0.209273750 0.264805940 C5 C 0.768742170 -0.042805880 -0.440048010 C6 C 0.618000000 0.152012560 -0.161559100 H1 H 1.049894450 -0.158595060 0.348764550 H2 H 1.013577540 -0.279629640 0.282661890 H3 H 0.830575860 -0.208451610 0.287817280 H4 H 0.913837150 -0.056592210 -0.384735640 H5 H 0.729439290 -0.008412150 -0.562043790 H6 H 0.695416160 -0.108764660 -0.450396550 H7 H 0.624437100 0.160281500 -0.284259140 H8 H 0.692944590 0.207905190 -0.076015200 H9 H 0.478207170 0.154612530 -0.172136530 #END data_NPL2016_Tm_QOYNOH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,-z 4 1/2+x,1/2-y,1/2-z _cell_length_a 15.707 _cell_length_b 6.7183 _cell_length_c 8.6591 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.550788330 0.249570510 0.635530920 O1 O 0.255487330 0.250180210 0.439310330 O2 O 0.466652340 0.249579490 0.084855680 N1 N 0.392219770 0.250048550 0.527747560 N2 N 0.357763290 0.249798140 0.259455090 N3 N 0.501123620 0.249807350 0.339217680 C1 C 0.477015050 0.249807150 0.497610660 C2 C 0.338620090 0.250004340 0.412267120 C3 C 0.439006290 0.249741630 0.229660830 C4 C 0.229128750 0.249891660 0.598662740 C5 C 0.402690830 0.250189830 -0.035029130 C6 C 0.591716310 0.249460340 0.297562030 H1 H 0.253726000 0.118769170 0.657850830 H2 H 0.159941940 0.248129290 0.594624260 H3 H 0.438612930 0.250114110 -0.142300160 H4 H 0.363107640 0.382743270 -0.025509330 H5 H 0.621875720 0.117782070 0.346477250 H6 H 0.597355430 0.250114700 0.172789440 H7 H 0.252432750 0.382689750 0.657354960 H8 H 0.362776130 0.118154110 -0.025750010 H9 H 0.622156400 0.380200260 0.347382450 #END data_NPL2016_Tm_QQQAXG03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 8.3887 _cell_length_b 10.9411 _cell_length_c 22.1591 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 94.9972 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723297230 0.316277330 0.364642660 C2 C 0.702326260 0.213150450 0.327150430 C3 C 0.551749150 0.169136930 0.307527650 C4 C 0.416102460 0.227908780 0.324682540 C5 C 0.437444200 0.332208280 0.361916260 C6 C 0.588554330 0.375181270 0.381596820 C7 C 0.887108470 0.358472150 0.384342070 C8 C 1.040597920 0.490256730 0.451479020 C9 C 1.017569340 0.599888390 0.491271020 O1 O 1.006462530 0.309954900 0.370765840 O2 O 0.890183300 0.456821910 0.421673750 N1 N 0.266375510 0.187453070 0.303524310 H1 H 0.807026510 0.168213880 0.314071460 H2 H 0.537290630 0.088851960 0.278662960 H3 H 0.334096300 0.379081670 0.375053840 H4 H 0.603610040 0.455202450 0.410380520 H5 H 1.133673030 0.510325840 0.417573630 H6 H 1.073030030 0.411517870 0.477711400 H7 H 1.122828730 0.620365960 0.519782790 H8 H 0.998102510 0.680874990 0.464384880 H9 H 0.914323960 0.580155780 0.520840650 H10 H 0.250439480 0.105621370 0.282684510 H11 H 0.170192450 0.213280850 0.325714830 C10 C 0.732328650 0.063967450 0.144427880 C11 C 0.731031650 -0.034235590 0.184949840 C12 C 0.872349810 -0.074195710 0.206351370 C13 C 1.020625250 -0.016120260 0.188038760 C14 C 1.021743270 0.083449340 0.147870840 C15 C 0.879772800 0.122349760 0.126363350 C16 C 0.577453580 0.102895440 0.123379580 C17 C 0.450191220 0.232996440 0.056415060 C18 C 0.496408950 0.343662780 0.017124290 O3 O 0.447546280 0.058928060 0.140230090 O4 O 0.595783950 0.193256220 0.081488980 N2 N 1.162219820 -0.051995600 0.211317850 H12 H 0.616612530 -0.078539590 0.199015660 H13 H 0.869561060 -0.150744090 0.237566990 H14 H 1.135219370 0.130043740 0.133941780 H15 H 0.881850080 0.198719140 0.095290970 H16 H 0.370913090 0.254535360 0.093267390 H17 H 0.389733540 0.157231680 0.030731020 H18 H 0.389247930 0.378360300 -0.002179250 H19 H 0.559154790 0.416981110 0.043664470 H20 H 0.574481320 0.320099350 -0.019757990 H21 H 1.157056550 -0.133886660 0.232339230 H22 H 1.261517670 -0.032383660 0.186341260 C19 C 0.604080220 0.825916360 0.370407010 C20 C 0.585640900 0.728766730 0.329183250 C21 C 0.436144330 0.687243200 0.307478240 C22 C 0.299332310 0.742729470 0.326165570 C23 C 0.318143490 0.840992180 0.367169100 C24 C 0.468203290 0.881710230 0.388823700 C25 C 0.767232230 0.867937410 0.391003170 C26 C 0.922011730 1.002462200 0.456479450 C27 C 0.894713670 1.097545790 0.504164030 O5 O 0.889063990 0.830410680 0.371811790 O6 O 0.766861560 0.953867130 0.435024360 N3 N 0.150408360 0.704819960 0.302825960 H23 H 0.691399680 0.686826340 0.314644830 H24 H 0.423563670 0.611776200 0.275598350 H25 H 0.213811460 0.885286980 0.381594540 H26 H 0.481434460 0.957271760 0.420421070 H27 H 0.991773600 1.041513750 0.418398050 H28 H 0.984825490 0.927093540 0.474548790 H29 H 1.009061720 1.133561280 0.523577460 H30 H 0.835878920 1.173809410 0.484963470 H31 H 0.819755110 1.056920070 0.540511370 H32 H 0.135527330 0.620438860 0.284368430 H33 H 0.054597620 0.727865390 0.326302120 C28 C 0.841919180 0.556567080 0.145170660 C29 C 0.838126580 0.453307860 0.182638010 C30 C 0.977801300 0.406321020 0.201088660 C31 C 1.127613370 0.462687240 0.183092340 C32 C 1.131358000 0.567565700 0.146134980 C33 C 0.990742000 0.613220060 0.127523410 C34 C 0.688763100 0.603808640 0.127932010 C35 C 0.562998240 0.741580830 0.064730380 C36 C 0.609411290 0.833234360 0.015201040 O7 O 0.558969780 0.566942850 0.147909710 O8 O 0.707796150 0.692965710 0.085399110 N4 N 1.266744980 0.417727480 0.201898330 H34 H 0.722793850 0.410793500 0.196799290 H35 H 0.972866320 0.325682380 0.229739150 H36 H 1.245856410 0.612728340 0.132376290 H37 H 0.995000680 0.693699320 0.099009350 H38 H 0.505330560 0.783474500 0.102792690 H39 H 0.480970450 0.665678110 0.048477350 H40 H 0.502102700 0.864745640 -0.005546610 H41 H 0.682910790 0.912616320 0.032743970 H42 H 0.677124130 0.790492390 -0.019917920 H43 H 1.265832950 0.342635600 0.227942590 H44 H 1.372471400 0.453662970 0.185799690 #END data_NPL2016_Tm_QQQAXG04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2984 _cell_length_b 5.34 _cell_length_c 21.6643 _cell_angle_alpha 90.0 _cell_angle_beta 90.328 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472839510 0.403380240 0.359360760 C2 C 0.330337590 0.526437340 0.375679920 C3 C 0.182598890 0.442068210 0.354232550 C4 C 0.172762910 0.230074870 0.315945440 C5 C 0.315904970 0.105833960 0.299967240 C6 C 0.463165870 0.192033200 0.321326300 C7 C 0.633371120 0.484412990 0.381534490 C8 C 0.775068390 0.758940440 0.448739840 C9 C 0.735775180 0.951875700 0.497621410 O1 O 0.759867750 0.389385500 0.366689470 O2 O 0.624328950 0.677182630 0.422006700 N1 N 0.025204000 0.150988610 0.292677910 H1 H 0.336685880 0.689097430 0.405344340 H2 H 0.073063640 0.540151270 0.366745190 H3 H 0.310148200 -0.058408730 0.270558320 H4 H 0.573763180 0.097038470 0.309121690 H5 H 0.851104930 0.835532710 0.412305220 H6 H 0.837183940 0.596370140 0.468103190 H7 H 0.682134150 1.119186260 0.477046490 H8 H 0.845936350 1.007966770 0.521839180 H9 H 0.652038180 0.874876020 0.531363460 H10 H -0.071258740 0.193876300 0.318780840 H11 H 0.021953250 -0.026726400 0.276893380 #END data_NPL2016_Tm_QQQAXG05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 1/2+x,-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 8.2907 _cell_length_b 5.1986 _cell_length_c 22.2178 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.468898500 0.384515040 0.360393650 C2 C 0.460033960 0.172397520 0.321737120 C3 C 0.313092240 0.085159370 0.300543730 C4 C 0.169234010 0.209987360 0.317064720 C5 C 0.178457660 0.425112640 0.355277450 C6 C 0.325955130 0.509933990 0.376651060 C7 C 0.629585110 0.470521560 0.380956570 C8 C 0.772468890 0.756116500 0.444881030 C9 C 0.735795940 0.942924430 0.495333740 O1 O 0.756636000 0.382661430 0.363598590 O2 O 0.620381270 0.660064050 0.422691390 N1 N 0.022637080 0.130878900 0.293985770 H1 H 0.571093350 0.077539360 0.308901000 H2 H 0.308031310 -0.080203620 0.270817420 H3 H 0.068666670 0.525235310 0.367797380 H4 H 0.331719020 0.675046560 0.406198290 H5 H 0.837214830 0.848047260 0.407815210 H6 H 0.845249400 0.593803890 0.460223250 H7 H 0.664866690 1.105553530 0.478960090 H8 H 0.848218400 1.017257380 0.514263180 H9 H 0.668319000 0.847880340 0.531211940 H10 H 0.017846590 -0.044839420 0.274969460 H11 H -0.076787290 0.179610830 0.317424010 #END data_NPL2016_Tm_QQQCIV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.161 _cell_length_b 8.3342 _cell_length_c 8.174 _cell_angle_alpha 90.0 _cell_angle_beta 102.7598 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081977280 0.454863130 0.249672320 C2 C 0.307191710 0.353694710 0.367758360 N1 N 0.485310060 0.273677370 0.461179970 H1 H -0.104258830 0.381351470 0.168100590 H2 H 0.216722520 0.522313050 0.171894460 H3 H -0.041776960 0.539601060 0.317067430 #END data_NPL2016_Tm_QQQCIV08 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 6.278 _cell_length_b 5.4419 _cell_length_c 8.1235 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.9991 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.000000090 0.440661260 0.911050940 C1 C 0.000000530 0.278741370 1.002371600 C2 C 0.000001590 0.074044210 1.117776500 H1 H 0.141328560 0.081646260 1.195910520 H2 H -0.000001220 -0.100182200 1.051160580 H3 H -0.141332980 0.081645760 1.195905870 #END data_NPL2016_Tm_QQQFDJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.9948 _cell_length_b 9.6283 _cell_length_c 29.9898 _cell_angle_alpha 90.0 _cell_angle_beta 92.4693 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.223230880 0.340191980 0.519913110 O2 O -0.085368360 0.498656340 0.554292600 C1 C 0.358851700 0.511501180 0.637948660 C2 C 0.501126130 0.567304190 0.676136040 C3 C 0.565433780 0.484281840 0.714752120 C4 C 0.484570960 0.346614700 0.713985170 C5 C 0.019166600 -0.063242800 0.635717140 C6 C -0.123753120 -0.124359600 0.598535060 C7 C -0.185789690 -0.044582450 0.559163230 C8 C -0.103047540 0.092994310 0.557805450 C9 C 0.131437840 0.303892980 0.596634260 C10 C 0.252353690 0.143331790 0.673861470 C11 C 0.271385220 0.367613220 0.635520500 C12 C 0.336192350 0.283900450 0.674799910 C13 C 0.108381120 0.080312670 0.635826750 C14 C 0.048302400 0.161484980 0.595874120 C15 C 0.071677580 0.391645890 0.555954680 H1 H 0.165978100 0.399912070 0.494724650 H2 H 0.306477890 0.577008320 0.609253070 H3 H 0.564660700 0.676721550 0.677130930 H4 H 0.678046660 0.530960750 0.744660520 H5 H 0.531639110 0.281904650 0.743179500 H6 H 0.067008540 -0.122518900 0.666071560 H7 H -0.191104300 -0.233357850 0.598805080 H8 H -0.300536320 -0.093842210 0.529822360 H9 H -0.150213640 0.151084040 0.527376300 H10 H 0.299769360 0.081196260 0.703659640 #END data_NPL2016_Tm_QQQFDJ02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.0221 _cell_length_b 9.6283 _cell_length_c 15.4091 _cell_angle_alpha 102.6682 _cell_angle_beta 93.3186 _cell_angle_gamma 86.9248 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.860901590 0.054688590 0.382016050 C2 C 0.774920190 -0.082103490 0.377736900 C3 C 0.805158480 -0.188181810 0.298034080 C4 C 0.920076510 -0.153491760 0.224278570 C5 C 1.010930120 -0.011729150 0.225640400 C6 C 1.323678990 0.197759800 0.071406440 C7 C 1.402453540 0.333662350 0.071003050 C8 C 1.368996700 0.442703800 0.149175120 C9 C 1.259311780 0.413856810 0.225395370 C10 C 1.174921690 0.272928510 0.229046160 C11 C 1.068730160 0.236367740 0.306598960 C12 C 0.983293010 0.096091260 0.306527420 C13 C 1.124859350 0.024304230 0.150046540 C14 C 1.207964550 0.162816980 0.149501710 C15 C 1.034257680 0.351914500 0.388389630 O1 O 1.205460190 0.320055050 0.460366080 O2 O 0.880288570 0.463923340 0.392157220 H1 H 0.838555800 0.132956050 0.443623500 H2 H 0.682357520 -0.110408840 0.435960390 H3 H 0.736074100 -0.296029980 0.296279820 H4 H 0.943467560 -0.232983620 0.162830110 H5 H 1.347310960 0.113363390 0.012301560 H6 H 1.489920570 0.359217880 0.011384630 H7 H 1.430578170 0.550507380 0.148101940 H8 H 1.230393710 0.498826090 0.283559000 H9 H 1.147932430 -0.057774400 0.089692670 H10 H 1.166865750 0.397860350 0.510959120 #END data_NPL2016_Tm_RAFFIO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.7137 _cell_length_b 8.0627 _cell_length_c 21.0845 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.619879570 0.663658290 0.087599050 C1 C 0.638268110 0.774594390 0.137036840 C2 C 0.824313750 0.776477100 0.179790300 C3 C 0.456541180 0.889374620 0.142407380 C4 C 0.791615370 0.543766610 0.080460920 C5 C 0.826710270 0.894712640 0.228046220 C6 C 0.646640960 1.009770380 0.233901850 C7 C 0.935853530 0.269607180 0.101705300 C8 C 0.981227930 0.575163850 0.040906750 C9 C 0.767332180 0.391941960 0.111066100 C10 C 1.126816670 0.299418570 0.062202240 C11 C 1.148860500 0.452067900 0.031798160 C12 C 0.461566750 1.006279400 0.190752690 H1 H 0.964954070 0.687431970 0.175497000 H2 H 0.617243170 0.371351690 0.141425370 H3 H 1.257389530 0.203849460 0.054944710 H4 H 0.314655530 0.884545560 0.108416440 H5 H 0.917602250 0.150832850 0.125249260 H6 H 1.296660250 0.475530150 0.000861900 H7 H 0.650012670 1.101128940 0.271552680 H8 H 0.971581130 0.896060320 0.261237390 H9 H 0.994441860 0.694586510 0.017680610 H10 H 0.320046850 1.095196660 0.194746710 #END data_NPL2016_Tm_RAFFIO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.077 _cell_length_b 8.4919 _cell_length_c 12.6729 _cell_angle_alpha 90.0 _cell_angle_beta 113.6156 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.037221620 0.052199390 0.841194440 C1 C 0.044285860 -0.109843540 0.842552570 C2 C -0.001505870 -0.202292470 0.743427890 C3 C 0.065747790 -0.436670320 0.862247530 C4 C -0.013411150 0.129313280 0.736048290 C5 C 0.100730450 -0.179661500 0.951335090 C6 C 0.081978670 0.165807810 0.685068570 C7 C -0.158095710 0.174079160 0.685344430 C8 C 0.031265680 0.248736210 0.581643050 C9 C 0.009659860 -0.365669070 0.754316690 C10 C -0.113532780 0.294338180 0.529862950 C11 C 0.111164450 -0.342546890 0.960667080 C12 C -0.207830550 0.257192000 0.581959850 H1 H -0.045403850 -0.147892410 0.659236400 H2 H 0.074062500 -0.563682850 0.869833310 H3 H 0.135335410 -0.104464540 1.026586390 H4 H 0.194115680 0.129563140 0.726932610 H5 H -0.229265080 0.144024380 0.727532420 H6 H 0.105079800 0.277954760 0.541618740 H7 H -0.026160330 -0.437407950 0.677145640 H8 H -0.152544050 0.359114800 0.449491060 H9 H 0.155080540 -0.396274930 1.045335520 H10 H -0.320377660 0.292918360 0.542181970 #END data_NPL2016_Tm_RAPTEI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.0473 _cell_length_b 17.4246 _cell_length_c 9.1314 _cell_angle_alpha 90.0 _cell_angle_beta 102.3437 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.212404580 0.556075570 0.619123800 O2 O 0.691261520 0.796800850 1.255626920 O3 O 0.682578250 0.653511800 1.337950790 N1 N 0.186488890 0.423753070 0.628099850 N2 N 0.233479200 0.363855250 0.725677120 N3 N 0.406795180 0.520425600 0.897983180 C1 C 0.039492400 0.459472300 0.413844370 C2 C -0.072047360 0.454047140 0.333302740 C3 C -0.149570850 0.406040490 0.381521420 C4 C -0.115188020 0.363940620 0.513036110 C5 C -0.004398480 0.369774210 0.596217470 C6 C 0.073370320 0.416956680 0.545545300 C7 C 0.241157330 0.493827520 0.675714450 C8 C 0.250853320 0.292500620 0.648320550 C9 C 0.324592590 0.395475810 0.826809520 C10 C 0.401235410 0.347353420 0.939586610 C11 C 0.331715240 0.472747260 0.804583130 C12 C 0.419655880 0.590568750 0.860667040 C13 C 0.490089310 0.644188570 0.962875890 C14 C 0.552648000 0.620106900 1.103630570 C15 C 0.619623550 0.671161430 1.200015970 C16 C 0.687508950 0.575265090 1.382071100 C17 C 0.624629910 0.748862360 1.156413110 C18 C 0.562964200 0.772563580 1.017500970 C19 C 0.496262110 0.720702010 0.920635740 H1 H 0.686538800 0.847193780 1.211412940 H2 H 0.099918150 0.496936070 0.377861770 H3 H -0.098256450 0.487378800 0.231578380 H4 H -0.236093460 0.401705320 0.317462760 H5 H -0.175077650 0.327013680 0.552409240 H6 H 0.022371040 0.338739470 0.700462240 H7 H 0.313711560 0.300054440 0.578653500 H8 H 0.170282850 0.274504720 0.578224810 H9 H 0.279429180 0.248365000 0.732333440 H10 H 0.353235610 0.314640830 1.007454190 H11 H 0.460226240 0.385358470 1.012699180 H12 H 0.450465990 0.306846350 0.887411720 H13 H 0.374084190 0.614010820 0.753864190 H14 H 0.545670550 0.560613570 1.133695350 H15 H 0.605364310 0.555304000 1.400652090 H16 H 0.750057370 0.572602370 1.487404410 H17 H 0.714640770 0.538443030 1.299048510 H18 H 0.567476640 0.832250010 0.985015050 H19 H 0.448637230 0.739884130 0.812458790 #END data_NPL2016_Tm_RAPTEI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.7388 _cell_length_b 14.8256 _cell_length_c 18.703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225146260 1.002319350 0.715476730 C2 C 0.135557990 0.922049030 0.695979300 C3 C 0.224538650 0.838522630 0.711913930 C4 C 0.406408650 0.837247730 0.747433810 C5 C 0.498269880 0.917836770 0.766748070 C6 C 0.410042980 1.000230730 0.751413340 C7 C 0.133569390 0.753715950 0.689849560 C8 C -0.085679210 0.671935320 0.619545400 C9 C -0.250005160 0.665749610 0.576626030 C10 C 0.005108950 0.582247000 0.623304210 C11 C -0.048624220 0.449365180 0.468962330 C12 C -0.050002850 0.450260810 0.543612930 C13 C 0.027826880 0.377840930 0.582078110 C14 C 0.105090130 0.304114900 0.545482610 C15 C 0.103051050 0.301778920 0.471017880 C16 C 0.025733340 0.374517380 0.432981200 C17 C -0.461864620 0.536397010 0.541373600 C18 C -0.395475490 0.738264160 0.560296910 C19 C -0.030143550 1.091773150 0.664146980 N1 N -0.122396500 0.526092050 0.582091830 N2 N -0.268426800 0.579858460 0.548976750 N3 N -0.021016450 0.751789460 0.649437630 O1 O 0.156194010 0.555760050 0.652254090 O2 O 0.150931140 1.086045610 0.702579250 O3 O 0.492872350 1.081086850 0.768741800 H1 H -0.004280630 0.920991450 0.667764530 H2 H 0.476815800 0.773390860 0.759731770 H3 H 0.640565660 0.916916100 0.794001550 H4 H 0.212052310 0.692167420 0.704818240 H5 H -0.105229220 0.507117930 0.440008980 H6 H 0.029142030 0.380650020 0.639819390 H7 H 0.166349350 0.248056930 0.575402480 H8 H 0.162009210 0.243842870 0.442812590 H9 H 0.025510070 0.373645230 0.375034940 H10 H -0.515356540 0.510782340 0.592835300 H11 H -0.449037010 0.480090620 0.504198100 H12 H -0.566193020 0.585129340 0.519512940 H13 H -0.339446140 0.800948590 0.582951840 H14 H -0.540700580 0.724412710 0.584130760 H15 H -0.416076220 0.746411080 0.502662780 H16 H -0.015509050 1.063021040 0.610433060 H17 H -0.063431960 1.163425520 0.660010850 H18 H -0.150984680 1.057584290 0.692457010 H19 H 0.613822250 1.069300910 0.794522720 #END data_NPL2016_Tm_REKBUE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 4.8709 _cell_length_b 8.4949 _cell_length_c 10.4155 _cell_angle_alpha 90.0 _cell_angle_beta 103.0815 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.731853920 0.123166030 0.437685180 O2 O 0.187470170 0.164917330 0.015326550 O3 O 0.060168150 0.214604030 0.206285160 O4 O 0.275356310 -0.123438930 0.562346280 O5 O 0.806741120 -0.166058300 0.983381260 O6 O 0.938862830 -0.214786960 0.793422310 N1 N 0.382293860 -0.039669250 0.328153960 N2 N 0.621601160 0.041313920 0.671542760 C1 C 0.541867950 0.029149960 0.436238430 C2 C 0.397383710 0.006638030 0.197284180 C3 C 0.196318250 0.141028840 0.144427860 C4 C 0.463894100 -0.028534510 0.563523520 C5 C 0.600560990 -0.007033150 0.801313750 C6 C 0.800975070 -0.141523550 0.854642190 H1 H 0.218719850 -0.105781870 0.341856690 H2 H 0.050495120 0.247150270 -0.015188210 H3 H 0.351601380 -0.092795910 0.129484660 H4 H 0.611523670 0.046527780 0.199218910 H5 H 0.783343380 0.110589590 0.660692620 H6 H 0.942844480 -0.248604180 1.014254970 H7 H 0.642923670 0.091508390 0.870158700 H8 H 0.385824930 -0.047673700 0.796812690 #END data_NPL2016_Tm_REKBUE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 4.5935 _cell_length_b 5.0117 _cell_length_c 10.968 _cell_angle_alpha 93.6319 _cell_angle_beta 92.89 _cell_angle_gamma 115.5787 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.874361680 0.712048470 0.086542660 O2 O 0.695360540 0.262749360 0.436637190 O3 O 0.426172730 0.493610480 0.347449870 O4 O 0.132363860 0.292647110 -0.087841890 O5 O 0.300917880 0.731076580 -0.436754380 O6 O 0.575086240 0.506390880 -0.346210990 N1 N 0.471556180 0.257172100 0.114341130 N2 N 0.531815500 0.750003150 -0.114152640 C1 C 0.608723870 0.506304870 0.057031590 C2 C 0.626070880 0.203541990 0.220948940 C3 C 0.567276230 0.341083190 0.339591150 C4 C 0.396862060 0.499357840 -0.057501910 C5 C 0.364202430 0.789109250 -0.220972940 C6 C 0.429205190 0.654857340 -0.339111560 H1 H 0.244218110 0.107809300 0.084079120 H2 H 0.655553750 0.349063580 0.511685160 H3 H 0.541495950 -0.034620880 0.226291590 H4 H 0.887769760 0.300993960 0.214398670 H5 H 0.345022970 0.647337270 -0.511532380 H6 H 0.433162850 1.024489990 -0.228185280 H7 H 0.103430790 0.678958560 -0.212746010 H8 H 0.757047910 0.906107360 -0.085733540 #END data_NPL2016_Tm_RUNGEN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.9098 _cell_length_b 10.6608 _cell_length_c 16.0368 _cell_angle_alpha 90.0 _cell_angle_beta 102.1425 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.352665720 0.602124340 0.147678580 O1 O 0.617850490 1.037226120 0.233140000 O2 O 0.493234640 0.819638220 0.202563080 O3 O 0.301654160 0.445203340 -0.016379990 C1 C 0.337472090 1.111908750 0.036157950 C2 C 0.454261710 1.129943720 0.107720320 C3 C 0.505945670 1.029688850 0.161646640 C4 C 0.440504050 0.908320570 0.143998280 C5 C 0.353168440 0.644543610 0.060959230 C6 C 0.274147170 0.556587970 -0.012404530 C7 C 0.168343680 0.633600230 -0.072956410 C8 C 0.097412960 0.862166100 -0.087313520 C9 C 0.153733730 0.975912990 -0.058911860 C10 C 0.274180680 0.993184880 0.016383440 C11 C 0.329256980 0.889517690 0.069547600 C12 C 0.251073560 0.763635530 0.049056440 C13 C 0.164314110 0.752348640 -0.042998500 C14 C 0.139133230 0.738584380 0.112097310 C15 C 0.191915650 0.613299840 0.155986930 C16 C 0.675720120 1.157642920 0.260844980 C17 C 0.424656950 0.481211080 0.174234810 H1 H 0.296058190 1.190498380 -0.005168100 H2 H 0.504183630 1.222054350 0.121160770 H3 H 0.470564080 0.663142190 0.053989300 H4 H 0.108899290 0.599782250 -0.134720000 H5 H 0.012113920 0.852670160 -0.146057010 H6 H 0.111148520 1.059626290 -0.094683710 H7 H 0.151059980 0.814426090 0.158554200 H8 H 0.019798900 0.735761820 0.077978410 H9 H 0.186274820 0.612408710 0.223341720 H10 H 0.123166190 0.534397990 0.124436800 H11 H 0.746896260 1.143866020 0.324183240 H12 H 0.582647530 1.222774360 0.265311610 H13 H 0.745018960 1.197079250 0.218305280 H14 H 0.433082770 0.470389780 0.242811910 H15 H 0.540525820 0.480405270 0.161893230 H16 H 0.361157140 0.402314370 0.140145170 H17 H 0.444868820 0.735740880 0.187415160 #END data_NPL2016_Tm_RUNGEN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 15.7046 _cell_length_b 10.6503 _cell_length_c 17.7877 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.736872530 0.518210180 0.459235610 O2 O 0.726139950 0.373962770 0.574394220 O3 O 0.640635780 -0.052807540 0.717375610 N1 N 0.696739820 0.214958180 0.686258250 C1 C 0.525194900 0.383317830 0.423488120 C2 C 0.596972680 0.457735300 0.413182000 C3 C 0.663724370 0.451330780 0.464365100 C4 C 0.659317300 0.369092910 0.527382260 C5 C 0.575527020 0.210960660 0.605660390 C6 C 0.505618090 0.112763770 0.597391080 C7 C 0.436590190 0.133882930 0.546505340 C8 C 0.445179550 0.222225130 0.492284230 C9 C 0.520037160 0.300132070 0.483892830 C10 C 0.587942580 0.292103000 0.536392720 C11 C 0.556789880 0.297161380 0.676622250 C12 C 0.629235900 0.270649760 0.732813710 C13 C 0.651420210 0.131252090 0.634547850 C14 C 0.607664770 0.015277650 0.670748460 C15 C 0.522193240 0.009006020 0.639375290 C16 C 0.741611930 0.615217400 0.404702450 C17 C 0.768619440 0.161408920 0.727678860 H1 H 0.473043520 0.388581990 0.383719260 H2 H 0.600122440 0.520955730 0.365739020 H3 H 0.381645700 0.072375400 0.548024870 H4 H 0.395134900 0.234324160 0.450834910 H5 H 0.556835070 0.395240940 0.659225920 H6 H 0.494570770 0.276168310 0.700515200 H7 H 0.652716410 0.355655310 0.760159500 H8 H 0.608859620 0.204781320 0.776774050 H9 H 0.693641740 0.100436660 0.589311920 H10 H 0.480087330 -0.070263530 0.647463640 H11 H 0.806044220 0.652296350 0.408463500 H12 H 0.695154160 0.689486020 0.416202170 H13 H 0.731673800 0.579131880 0.347691750 H14 H 0.748547540 0.090455700 0.768371660 H15 H 0.802003300 0.237335520 0.756627910 H16 H 0.812590140 0.118059070 0.687883880 H17 H 0.719037370 0.317550120 0.619279290 #END data_NPL2016_Tm_RUVZOY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.3045 _cell_length_b 8.8839 _cell_length_c 10.7655 _cell_angle_alpha 93.0783 _cell_angle_beta 112.9552 _cell_angle_gamma 93.1984 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.585140900 0.410724760 0.354798220 S2 S 0.503570340 0.408577710 0.145852740 Cl1 Cl 0.800108260 0.100828410 0.597653840 Cl2 Cl 0.074687250 0.202821790 -0.063241550 C1 C 0.480523830 0.230157470 0.379291150 C2 C 0.549047040 0.092185090 0.338777120 C3 C 0.690199650 0.022632960 0.429091740 C4 C 0.750509670 -0.106969420 0.390016270 C5 C 0.668552260 -0.170549860 0.257297630 C6 C 0.526976460 -0.104594420 0.165338880 C7 C 0.467831480 0.024579240 0.206372720 C8 C 0.292173270 0.498745790 0.092932660 C9 C 0.165784370 0.426287840 0.143962870 C10 C 0.065423130 0.289864240 0.084485200 C11 C -0.042379470 0.218493490 0.138756840 C12 C -0.051240000 0.283552020 0.256251760 C13 C 0.045813570 0.419732470 0.317152780 C14 C 0.152538880 0.489741330 0.261050060 H1 H 0.508546760 0.240482420 0.487169720 H2 H 0.339754170 0.229968760 0.323277660 H3 H 0.860307040 -0.156924320 0.463085530 H4 H 0.715439040 -0.271542210 0.226550440 H5 H 0.462015540 -0.153861480 0.062009730 H6 H 0.357104290 0.075253750 0.135147210 H7 H 0.321827220 0.618019430 0.128620640 H8 H 0.243490600 0.487988640 -0.017246680 H9 H -0.117760200 0.113212150 0.089483760 H10 H -0.134521830 0.227802770 0.299207230 H11 H 0.038983740 0.471146560 0.408305950 H12 H 0.229725950 0.594802900 0.309092710 #END data_NPL2016_Tm_RUVZOY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5801 _cell_length_b 9.2593 _cell_length_c 15.5218 _cell_angle_alpha 90.0 _cell_angle_beta 105.3386 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.738283100 0.612820630 0.140716130 Cl2 Cl 0.021206650 0.678277200 0.082726540 S1 S 0.481082220 0.875779560 0.159672610 S2 S 0.327405610 0.829896020 0.215750880 C1 C 0.590936350 0.519425560 0.134164310 C2 C 0.599025460 0.377770330 0.164534920 C3 C 0.484388320 0.301409410 0.160846600 C4 C 0.363154180 0.367003240 0.126651620 C5 C 0.356979660 0.508707140 0.096256450 C6 C 0.470455990 0.588341570 0.099471420 C7 C 0.459595380 0.741243360 0.067809060 C8 C 0.086917420 0.793200240 0.015170930 C9 C 0.064566630 0.758561200 -0.074680350 C10 C 0.115046260 0.847303200 -0.129949390 C11 C 0.185637380 0.970478500 -0.095196090 C12 C 0.206711110 1.003580130 -0.005098860 C13 C 0.158460680 0.915710380 0.052315540 C14 C 0.194107960 0.947734570 0.150148580 H1 H 0.694158870 0.328454440 0.190723900 H2 H 0.490494930 0.190994540 0.184695130 H3 H 0.273523860 0.308337500 0.123659150 H4 H 0.262825210 0.559924460 0.069889960 H5 H 0.365548290 0.760891470 0.020118240 H6 H 0.537537460 0.770160060 0.036989330 H7 H 0.008366600 0.663126330 -0.100720190 H8 H 0.098315280 0.820090150 -0.199941420 H9 H 0.224758980 1.040219340 -0.137909840 H10 H 0.263340700 1.098116290 0.022466720 H11 H 0.113285680 0.926999650 0.179911130 H12 H 0.225184730 1.059527560 0.162785670 #END data_NPL2016_Tm_SAFPIY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 8.7712 _cell_length_b 20.7577 _cell_length_c 8.9718 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.827219760 0.478706610 0.146083210 S2 S 0.174330760 0.521239780 -0.151355010 O1 O 0.655505580 0.595162570 0.126637710 O2 O 0.347282460 0.405064770 -0.134209670 C1 C 0.583388090 0.552022700 0.067112560 C2 C 0.647038110 0.484690400 0.060685680 C3 C 0.568579510 0.436995690 -0.006373440 C4 C 0.864167180 0.394209620 0.126142930 C5 C 0.962713320 0.372899720 0.014501850 C6 C 0.995550840 0.307473910 0.001933820 C7 C 0.930202390 0.263553770 0.100308010 C8 C 0.832226270 0.285013980 0.212097220 C9 C 0.799563880 0.350329980 0.225822270 C10 C 0.418942900 0.448116120 -0.073804980 C11 C 0.354844390 0.515357220 -0.066604310 C12 C 0.433557960 0.563101960 0.000006090 C13 C 0.135278780 0.605378200 -0.127456530 C14 C 0.037674060 0.625295060 -0.013669630 C15 C 0.003254140 0.690438430 0.002171220 C16 C 0.066059090 0.735466780 -0.095106070 C17 C 0.163058440 0.715400170 -0.209066720 C18 C 0.197315150 0.650369950 -0.226035620 H1 H 0.610677190 0.388118890 -0.013804390 H2 H 1.012451410 0.407378340 -0.061901890 H3 H 1.071999640 0.290914250 -0.084850990 H4 H 0.955715950 0.212670660 0.090146600 H5 H 0.781691910 0.250932440 0.289083530 H6 H 0.724183210 0.367475880 0.312798700 H7 H 0.391428470 0.611970890 0.007516790 H8 H -0.010090110 0.589958100 0.061833460 H9 H -0.072447150 0.705916740 0.090635010 H10 H 0.039308890 0.786129610 -0.082398050 H11 H 0.211602990 0.750344680 -0.285200000 H12 H 0.271976470 0.634302580 -0.314691460 #END data_NPL2016_Tm_SAFPIY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.7073 _cell_length_b 9.0896 _cell_length_c 11.4804 _cell_angle_alpha 90.0 _cell_angle_beta 102.5274 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.708669270 0.162376010 0.439196010 O2 O 1.300918650 -0.154805200 0.563493280 C1 C 0.843667420 0.089166790 0.468670330 C2 C 0.993393120 0.106228460 0.404452720 C3 C 0.867121240 -0.017531000 0.566344920 C4 C 1.134736780 0.214015130 0.222541790 C5 C 1.272620470 0.316497550 0.245966110 C6 C 1.416483120 0.301455040 0.191462550 C7 C 1.422629020 0.184529690 0.114126300 C8 C 1.284391600 0.082492330 0.090660950 C9 C 1.139841990 0.097299760 0.144228720 C10 C 1.166193730 -0.081201590 0.534286800 C11 C 1.016771710 -0.097860830 0.598822330 C12 C 1.142805050 0.025562430 0.436684220 C13 C 0.868802860 -0.214751370 0.774359380 C14 C 0.731555390 -0.316771440 0.742070540 C15 C 0.582583840 -0.307421070 0.792016910 C16 C 0.570746880 -0.196703540 0.873757540 C17 C 0.708342460 -0.095226860 0.906141740 C18 C 0.857897220 -0.104286940 0.857008560 S1 S 0.945879830 0.236740950 0.288528990 S2 S 1.063491650 -0.230001770 0.713505450 H1 H 0.756736570 -0.026636830 0.610214370 H2 H 1.267051950 0.406642980 0.306702150 H3 H 1.523661460 0.381006730 0.209681740 H4 H 1.534812220 0.172905200 0.072002410 H5 H 1.288718460 -0.008310950 0.030209250 H6 H 1.031420050 0.018999620 0.126149680 H7 H 1.252936170 0.034304750 0.392540650 H8 H 0.741667700 -0.402145780 0.678100850 H9 H 0.475911090 -0.386584020 0.766890270 H10 H 0.454607650 -0.189537350 0.912362020 H11 H 0.699577570 -0.009269930 0.970005070 H12 H 0.965774470 -0.026287550 0.881960610 #END data_NPL2016_Tm_SAJMOH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 4.8027 _cell_length_b 19.4905 _cell_length_c 7.8765 _cell_angle_alpha 90.0 _cell_angle_beta 91.6842 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.419655210 0.979557080 0.946667580 C2 C 0.444367230 0.988710090 0.760904760 C3 C 0.094774810 0.898372990 0.677681290 C4 C -0.043043120 0.866547620 0.540091610 C5 C -0.242474990 0.816551410 0.567335100 C6 C -0.306614050 0.798062050 0.732725730 C7 C -0.170743780 0.829920700 0.869330420 C8 C 0.030801000 0.880268670 0.843247230 C9 C 0.581530440 1.020344430 1.053356150 C10 C 0.556122340 1.011342460 1.239120370 C11 C 0.907177600 1.101356540 1.322310890 C12 C 1.044219390 1.133384990 1.459888150 C13 C 1.242626850 1.183626550 1.432629220 C14 C 1.306411800 1.202188100 1.267231110 C15 C 1.170998080 1.170207550 1.130641570 C16 C 0.970468450 1.119614090 1.156736530 N1 N 0.294594230 0.948432270 0.648451390 N2 N 0.708310280 1.051074700 1.351586470 O1 O 0.600890560 1.032096230 0.703585050 O2 O 0.397813730 0.968358860 1.296443000 S1 S 0.188795020 0.916710910 1.028867820 S2 S 0.812251520 1.083211650 0.971129650 H1 H 0.330845550 0.959710170 0.525835990 H2 H 0.008276910 0.881340650 0.411962870 H3 H -0.347642610 0.792165570 0.459837970 H4 H -0.462067010 0.759126680 0.755244830 H5 H -0.220229940 0.815985030 0.998260030 H6 H 0.671702180 1.039883870 1.474203650 H7 H 0.993193860 1.118530850 1.588023100 H8 H 1.347240560 1.208155840 1.540117820 H9 H 1.461099600 1.241308050 1.244692910 H10 H 1.219941940 1.184265330 1.001706270 #END data_NPL2016_Tm_SAJMOH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 4.9065 _cell_length_b 7.8743 _cell_length_c 9.5311 _cell_angle_alpha 92.0553 _cell_angle_beta 93.721 _cell_angle_gamma 88.8278 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.423069310 0.451077300 0.040569560 C2 C 0.443254460 0.263708370 0.021415140 C3 C 0.118549510 0.199508370 0.204181590 C4 C -0.008641210 0.069044350 0.269514300 C5 C -0.193312960 0.107030930 0.370847530 C6 C -0.252864010 0.276132870 0.407648020 C7 C -0.126825700 0.405655030 0.342610410 C8 C 0.059832780 0.368738750 0.240563120 C9 C 0.576068480 0.549004960 -0.040932360 C10 C 0.555469660 0.736380000 -0.021978760 C11 C 0.882864240 0.800473720 -0.203520020 C12 C 1.009964480 0.930904410 -0.268942120 C13 C 1.194235580 0.892871750 -0.370460870 C14 C 1.253220390 0.723759430 -0.407485330 C15 C 1.126858380 0.594274270 -0.342563840 C16 C 0.940634620 0.631238410 -0.240313690 N1 N 0.303599270 0.159524570 0.102734370 N2 N 0.698145790 0.840515300 -0.101930020 O1 O 0.587466330 0.197594290 -0.066467930 O2 O 0.409135780 0.802546040 0.064923290 S1 S 0.208291460 0.546181400 0.167002340 S2 S 0.790812240 0.453864230 -0.167360730 H1 H 0.038973490 -0.062055540 0.240048670 H2 H -0.290518620 0.004983600 0.420832020 H3 H -0.396878100 0.307022720 0.486531260 H4 H -0.172307050 0.537411630 0.370590770 H5 H 0.336098790 0.034768280 0.079722710 H6 H 0.962741100 1.062012270 -0.239323980 H7 H 1.291494750 0.994891390 -0.420452680 H8 H 1.396909010 0.692832680 -0.486520510 H9 H 1.171623760 0.462512810 -0.370853540 H10 H 0.665426400 0.965273840 -0.079019670 #END data_NPL2016_Tm_SALMID04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2+x,1/2+y,1/2+z 4 1/2-x,+y,-z 5 -x,-y,-z 6 +x,1/2-y,1/2+z 7 1/2-x,1/2-y,1/2-z 8 1/2+x,-y,+z _cell_length_a 13.1622 _cell_length_b 4.8825 _cell_length_c 22.0315 _cell_angle_alpha 90.0 _cell_angle_beta 87.7064 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.056145180 0.249147760 1.052927550 O1 O -0.108965290 0.328754650 1.037647670 O2 O -0.250876890 0.050438770 1.090305410 C1 C -0.177706010 -0.074032810 1.120478460 C2 C -0.072951090 -0.014409810 1.110288950 C3 C -0.001943490 -0.154369600 1.144755310 C4 C -0.031683040 -0.350154980 1.187192380 C5 C -0.135255580 -0.409555240 1.196204990 C6 C -0.207173320 -0.273739830 1.163497500 C7 C -0.044010070 0.196905380 1.064536210 H1 H 0.078360420 -0.107547520 1.139035290 H2 H 0.024443950 -0.455078610 1.213254320 H3 H -0.159564850 -0.562673900 1.229327850 H4 H -0.287614960 -0.315902210 1.170084530 H5 H 0.074664730 0.390927410 1.021196790 H6 H 0.111718780 0.131245550 1.068678000 H7 H -0.215534510 0.188315360 1.063998010 #END data_NPL2016_Tm_SALMID07 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 4.3129 _cell_length_b 5.397 _cell_length_c 29.5715 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.504800810 0.317682430 0.303053010 O1 O 0.230674780 0.658273100 0.285558660 O2 O -0.074399190 0.901378150 0.344482420 C1 C 0.030306600 0.737249900 0.374707630 C2 C 0.222947850 0.534525080 0.362762210 C3 C 0.316663800 0.369966190 0.396947300 C4 C 0.226471020 0.401513870 0.441446430 C5 C 0.037112490 0.602897550 0.452754490 C6 C -0.059731720 0.768092250 0.419972230 C7 C 0.317934250 0.509130280 0.314798430 H1 H 0.462537020 0.212555220 0.388854660 H2 H 0.301537880 0.271976320 0.467162320 H3 H -0.034980460 0.629822590 0.487526530 H4 H -0.206850580 0.924511610 0.428037180 H5 H 0.575240440 0.301136870 0.270751510 H6 H 0.589521710 0.197310940 0.325770870 H7 H 0.017292990 0.852989500 0.315030060 #END data_NPL2016_Tm_SALOXM02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 8.5848 _cell_length_b 12.0955 _cell_length_c 13.7872 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.291257260 0.266279710 0.013732650 O2 O 0.274233830 0.208140070 0.298888410 N1 N 0.261369240 0.226135210 0.106832360 C1 C 0.185675620 0.134808700 0.105301100 C2 C 0.146115950 0.075907790 0.193748420 C3 C 0.194064560 0.113552590 0.286348680 C4 C 0.155629980 0.051869810 0.368664710 C5 C 0.071104630 -0.045347500 0.360062470 C6 C 0.022984310 -0.083498980 0.269169220 C7 C 0.061065220 -0.023009520 0.187270870 H1 H 0.336600890 0.337807590 0.025583450 H2 H 0.150509050 0.099409580 0.035924460 H3 H 0.295781960 0.239766860 0.234775910 H4 H 0.193544930 0.082462340 0.438591150 H5 H 0.042320330 -0.091956680 0.424770880 H6 H -0.042889330 -0.159472610 0.262784030 H7 H 0.025258930 -0.051656800 0.116119480 O3 O 0.870716100 0.247358590 0.510402730 O4 O 0.611880170 -0.017015390 0.445079600 N2 N 0.777929250 0.167115390 0.466031600 C8 C 0.773397650 0.178621430 0.373660150 C9 C 0.686979690 0.102795190 0.312202240 C10 C 0.608340600 0.009395910 0.350242060 C11 C 0.526538930 -0.060317600 0.287445130 C12 C 0.521510220 -0.038215170 0.188795530 C13 C 0.598396340 0.053708100 0.150263980 C14 C 0.680047670 0.122965320 0.211974680 H8 H 0.841740130 0.243061320 0.577760020 H9 H 0.835905100 0.246945640 0.339765640 H10 H 0.666016800 0.042512910 0.479723650 H11 H 0.467922840 -0.131384810 0.318237280 H12 H 0.457177090 -0.093149920 0.141328670 H13 H 0.594288800 0.070574920 0.073191290 H14 H 0.740480060 0.194641550 0.183316970 #END data_NPL2016_Tm_SALOXM03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5025 _cell_length_b 5.1338 _cell_length_c 13.669 _cell_angle_alpha 90.0 _cell_angle_beta 110.6346 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.740369490 0.023287210 0.676360570 O2 O 0.511474340 -0.304813370 0.406399410 N1 N 0.688148460 -0.124231480 0.585044240 C1 C 0.773095740 -0.295320060 0.577515590 C2 C 0.740251510 -0.471945010 0.489039520 C3 C 0.611195840 -0.471409210 0.407954960 C4 C 0.585078350 -0.648449240 0.325500890 C5 C 0.684433350 -0.823263050 0.322765420 C6 C 0.812229600 -0.826058570 0.402236690 C7 C 0.838728000 -0.651704830 0.484304620 H1 H 0.873203590 -0.309113790 0.638637970 H2 H 0.485669870 -0.644068150 0.264489540 H3 H 0.662233360 -0.958850880 0.258104830 H4 H 0.889471300 -0.962954460 0.399820000 H5 H 0.937213310 -0.651673000 0.546799670 H6 H 0.672010670 0.155035840 0.667621290 H7 H 0.545152850 -0.196458590 0.469442270 #END data_NPL2016_Tm_SAWKIL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.3052 _cell_length_b 25.395 _cell_length_c 11.4291 _cell_angle_alpha 90.0 _cell_angle_beta 98.5506 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.775694500 0.658773240 0.734269250 N2 N 0.975092970 0.789648820 0.806564110 N3 N 1.337932680 0.895934420 0.899717470 O1 O 1.487217200 0.705890500 0.985429850 C1 C 0.602837510 0.634826420 0.676871130 C2 C 0.421515760 0.661604900 0.623034050 C3 C 0.421361860 0.716338780 0.629755670 C4 C 0.600393640 0.741799390 0.689207060 C5 C 0.775411780 0.711537280 0.740302010 C6 C 0.970061170 0.737078820 0.806014250 C7 C 1.135015820 0.705786530 0.864661150 C8 C 1.314663890 0.730868790 0.925787760 C9 C 1.321854760 0.785838950 0.926215810 C10 C 1.149434900 0.813405630 0.865210310 C11 C 1.148886970 0.871982710 0.866849080 C12 C 0.956816220 0.899988080 0.839509600 C13 C 0.962571950 0.954581700 0.844965720 C14 C 1.158852730 0.979598940 0.877716070 C15 C 1.341214770 0.948367000 0.904298970 C16 C 1.486729550 0.649587210 0.991337630 C17 C 1.714294770 0.632093020 1.036715150 C18 C 1.729269470 0.572642650 1.057652290 C19 C 1.957919220 0.555191760 1.109780240 C20 C 1.967257120 0.501227750 1.153946980 C21 C 1.974976750 0.456789090 1.190328730 H1 H 0.609551780 0.592111080 0.673814250 H2 H 0.285345670 0.640106990 0.577533670 H3 H 0.283574720 0.738819600 0.589286780 H4 H 0.609793620 0.784170160 0.696784800 H5 H 1.115649480 0.663609560 0.860349080 H6 H 1.459088930 0.806673550 0.971830300 H7 H 0.809119930 0.878491550 0.814531700 H8 H 0.816202530 0.977295150 0.824401430 H9 H 1.170967090 1.022097510 0.883064430 H10 H 1.497417080 0.966307830 0.930692940 H11 H 1.374515040 0.636755440 1.050271400 H12 H 1.433691380 0.633004820 0.903423690 H13 H 1.769355520 0.652927300 1.119529780 H14 H 1.818855480 0.644349970 0.973342830 H15 H 1.620155560 0.561187510 1.119267930 H16 H 1.677621760 0.551092830 0.975422740 H17 H 2.020051600 0.581585880 1.182794600 H18 H 2.065111050 0.559485150 1.043233320 H19 H 1.981821550 0.417497800 1.222485260 #END data_NPL2016_Tm_SAWKIL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.206 _cell_length_b 6.0335 _cell_length_c 21.2404 _cell_angle_alpha 90.0 _cell_angle_beta 122.3677 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.346381250 0.936794890 0.485183840 N1 N 0.364524230 1.020448130 0.737972200 N2 N 0.417777570 1.368147040 0.663885180 N3 N 0.461557360 1.554500510 0.550177330 C1 C 0.360523950 1.006907120 0.797018410 C2 C 0.378702800 1.165223700 0.853449940 C3 C 0.402250830 1.347394940 0.847644570 C4 C 0.406725410 1.363478980 0.786478830 C5 C 0.387472870 1.195533460 0.732723310 C6 C 0.390751410 1.207352900 0.665584200 C7 C 0.365210540 1.055830990 0.607547730 C8 C 0.368508880 1.072946720 0.545033080 C9 C 0.396983620 1.239608940 0.543021870 C10 C 0.421008750 1.382068840 0.603636730 C11 C 0.450831700 1.564487420 0.602673640 C12 C 0.465433470 1.740393570 0.653238730 C13 C 0.492464250 1.909274870 0.649496110 C14 C 0.504031410 1.898360690 0.595526020 C15 C 0.487597500 1.717488350 0.547292250 C16 C 0.314693910 0.770583170 0.482340140 C17 C 0.301864170 0.619453120 0.417064480 C18 C 0.267304020 0.436225990 0.407949960 C19 C 0.257778430 0.270490830 0.346324120 C20 C 0.226324370 0.089511370 0.338647570 C21 C 0.200415480 -0.059509290 0.332318130 H1 H 0.341832960 0.862403110 0.799311000 H2 H 0.374392620 1.145843820 0.900210220 H3 H 0.416838740 1.475129110 0.890137260 H4 H 0.424786720 1.500558220 0.779186320 H5 H 0.344054260 0.932379320 0.613654790 H6 H 0.400744750 1.257038550 0.495814050 H7 H 0.455482770 1.740009620 0.694052730 H8 H 0.504240930 2.047669920 0.687945860 H9 H 0.525069300 2.026276330 0.590595040 H10 H 0.495697770 1.702887530 0.504228690 H11 H 0.332315860 0.675153470 0.534275040 H12 H 0.283047200 0.849980180 0.476101820 H13 H 0.334801910 0.547004470 0.426159980 H14 H 0.286401230 0.719088900 0.366199910 H15 H 0.281768910 0.345392430 0.460384090 H16 H 0.233403120 0.507684660 0.395020980 H17 H 0.291732360 0.201451640 0.358378730 H18 H 0.242213110 0.357747910 0.292981060 H19 H 0.177508700 -0.191254290 0.326729800 #END data_NPL2016_Tm_SEPDIA # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 4.3199 _cell_length_b 11.249 _cell_length_c 11.9798 _cell_angle_alpha 90.0 _cell_angle_beta 99.1037 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.125298650 0.296546810 0.012527750 N2 N 0.070336060 0.253789620 0.113710120 N3 N 0.874842300 0.703532820 -0.012506810 N4 N 0.931670690 0.745754450 -0.113651360 C1 C -0.111264410 0.159003900 0.089974300 C2 C -0.175926980 0.138970430 -0.027389040 C3 C -0.021246550 0.228676050 -0.074335470 C4 C 0.316757630 0.398674840 0.007925600 C5 C 0.400996850 0.432878070 -0.094800080 C6 C 0.418400730 0.466729350 0.105847320 C7 C 1.113081120 0.840593780 -0.089964780 C8 C 1.175857670 0.861188200 0.027333900 C9 C 1.020371600 0.771727350 0.074294640 C10 C 0.683675620 0.601323280 -0.007869110 C11 C 0.599547250 0.567082770 0.094871690 C12 C 0.581590830 0.533374760 -0.105824920 O1 O 0.350873710 0.441857570 0.209681520 O2 O 0.648740780 0.558303860 -0.209690910 H1 H -0.188016100 0.109444830 0.157675600 H2 H -0.316271050 0.069454970 -0.071736210 H3 H -0.007854230 0.248886340 -0.161148990 H4 H 0.329658040 0.381770930 -0.170889180 H5 H 0.234946760 0.366127990 0.203278480 H6 H 1.191023050 0.889794080 -0.157652640 H7 H 1.315489140 0.930909440 0.071640150 H8 H 1.005472710 0.751986470 0.161083760 H9 H 0.671254650 0.618081680 0.171002640 H10 H 0.766213400 0.633692270 -0.203194840 #END data_NPL2016_Tm_SEPDIA02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 27.4816 _cell_length_b 3.9224 _cell_length_c 13.7904 _cell_angle_alpha 90.0 _cell_angle_beta 125.5394 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.389038350 0.735359440 0.303459550 N2 N 0.342490170 0.789847150 0.311017440 N3 N 0.611545910 0.264593050 0.697862880 N4 N 0.657656240 0.201449810 0.689601030 C1 C 0.298380280 0.910339290 0.205260850 C2 C 0.315954170 0.935784270 0.127848890 C3 C 0.374418000 0.824387320 0.193997480 C4 C 0.444611630 0.613091320 0.403630610 C5 C 0.485782350 0.472659640 0.387054430 C6 C 0.458638200 0.638471830 0.519317570 C7 C 0.701834350 0.083207790 0.795668340 C8 C 0.684754910 0.067966990 0.874050300 C9 C 0.626540920 0.183494260 0.808200350 C10 C 0.556062950 0.387990100 0.597680200 C11 C 0.514840410 0.528017310 0.614219820 C12 C 0.542187650 0.364860360 0.482045190 O1 O 0.420998420 0.760322300 0.544086280 O2 O 0.579432480 0.238044460 0.457002800 H1 H 0.256096470 0.974592430 0.189210970 H2 H 0.289986030 1.025213170 0.037134430 H3 H 0.406076900 0.805381490 0.172202290 H4 H 0.475220620 0.443700970 0.298765220 H5 H 0.382427230 0.803121520 0.467396380 H6 H 0.743807200 0.013331100 0.811244340 H7 H 0.710883400 -0.017428630 0.965238150 H8 H 0.595326490 0.210200870 0.830881020 H9 H 0.525175120 0.554758480 0.702384040 H10 H 0.617851190 0.191560390 0.533620380 #END data_NPL2016_Tm_SEQHUS # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.7296 _cell_length_b 8.6376 _cell_length_c 14.1845 _cell_angle_alpha 102.6138 _cell_angle_beta 91.5662 _cell_angle_gamma 99.1666 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.769231160 0.529262040 0.303925780 N2 N 0.456899200 0.552010670 0.192411500 O1 O -0.103074320 0.809005510 0.141800100 C1 C 0.921879340 0.521947350 0.361878850 C2 C 1.047316130 0.404106030 0.339987840 C3 C 1.009979440 0.291327630 0.254052810 C4 C 0.847651210 0.294830700 0.189373300 C5 C 0.730398100 0.418260090 0.218885940 C6 C 0.798550080 0.184336520 0.098954110 C7 C 0.639229550 0.198627120 0.040658770 C8 C 0.521769620 0.320456240 0.068605170 C9 C 0.563496580 0.429158560 0.156887050 C10 C 0.288554710 0.582540810 0.150172820 C11 C 0.197842340 0.713661710 0.179840350 C12 C 0.006790990 0.708778410 0.126537150 C13 C 0.280098820 0.851449070 0.260133020 C14 C 0.486576380 0.915897930 0.271460590 C15 C 0.563639880 1.044205250 0.347724320 C16 C 0.437956280 1.113612620 0.415455180 C17 C 0.232116700 1.050395230 0.403593630 C18 C 0.153784370 0.922240040 0.327438880 C19 C 0.521191370 1.255168340 0.496876790 H1 H 0.520187930 0.622549670 0.256561530 H2 H 0.948868420 0.612668980 0.429302540 H3 H 1.170511010 0.404302740 0.390772410 H4 H 1.103357650 0.199239610 0.234692120 H5 H 0.887908630 0.090393550 0.076674510 H6 H 0.601799460 0.115255240 -0.028917710 H7 H 0.399625120 0.327954990 0.019518480 H8 H 0.219549610 0.490295520 0.088300440 H9 H -0.033922190 0.599881360 0.066379830 H10 H 0.587715310 0.867219530 0.219086520 H11 H 0.723993170 1.091584730 0.354452610 H12 H 0.131004550 1.102511150 0.454932020 H13 H -0.006460320 0.877168290 0.319205500 H14 H 0.541369770 1.367554440 0.471741140 H15 H 0.668274130 1.242947990 0.526259470 H16 H 0.419890350 1.267810790 0.555878730 #END data_NPL2016_Tm_SEQHUS01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.3895 _cell_length_b 6.4956 _cell_length_c 11.9049 _cell_angle_alpha 90.0 _cell_angle_beta 114.4112 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.465196760 0.304322870 0.340764730 N1 N 0.082364570 1.225240590 0.173460710 N2 N 0.236538930 0.931959010 0.313460940 C1 C 0.005242290 1.366339280 0.100780560 C2 C -0.043283190 1.533496290 0.144642570 C3 C -0.008502860 1.551705920 0.269205740 C4 C 0.074561160 1.403773020 0.350918280 C5 C 0.117144450 1.241157140 0.296712570 C6 C 0.116300020 1.410732810 0.480666650 C7 C 0.198295130 1.261269960 0.552597270 C8 C 0.241911160 1.099503850 0.500572970 C9 C 0.201691830 1.086022550 0.374171670 C10 C 0.308939640 0.762652910 0.364154620 C11 C 0.358806130 0.631073380 0.306054880 C12 C 0.421645590 0.447737110 0.376792080 C13 C 0.351251420 0.665812540 0.180541570 C14 C 0.378214470 0.859321940 0.144688890 C15 C 0.371386980 0.891635380 0.026689150 C16 C 0.337838400 0.732315410 -0.059678680 C17 C 0.312859990 0.538617830 -0.023189990 C18 C 0.319542670 0.505039890 0.094486640 C19 C 0.327559840 0.767751850 -0.188554050 H1 H 0.205275190 0.957751230 0.221383830 H2 H -0.020584860 1.349238200 0.002647810 H3 H -0.106598430 1.644456800 0.080033260 H4 H -0.043530750 1.678272860 0.306338170 H5 H 0.083582790 1.534565390 0.521628930 H6 H 0.231449210 1.266686940 0.651975240 H7 H 0.308096570 0.987294920 0.561155920 H8 H 0.324495900 0.729595120 0.458568000 H9 H 0.426987200 0.447719900 0.472417060 H10 H 0.407205350 0.985036670 0.210426160 H11 H 0.393513890 1.042778180 0.001758880 H12 H 0.288225850 0.411464220 -0.088025540 H13 H 0.302048670 0.353016150 0.121158080 H14 H 0.362546800 0.634823390 -0.221985690 H15 H 0.383151660 0.902336730 -0.192577730 H16 H 0.227209980 0.793763080 -0.253188050 #END data_NPL2016_Tm_SESPEL # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.9067 _cell_length_b 4.166 _cell_length_c 25.6212 _cell_angle_alpha 90.0 _cell_angle_beta 106.4276 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205557910 0.157541560 0.393243460 C2 C 0.258980400 0.189440960 0.444004150 C3 C 0.319672630 0.378459060 0.444490110 C4 C 0.326690870 0.500583450 0.394638340 C5 C 0.274715530 0.447911450 0.344890160 C6 C 0.210015380 0.272780160 0.343186950 C7 C 0.147448300 0.202097030 0.297288670 C8 C 0.087502560 0.034936550 0.302996420 C9 C 0.082816290 -0.075806210 0.355292190 C10 C 0.026228650 -0.254015500 0.367981860 C11 C 0.034734130 -0.346172170 0.421481270 C12 C 0.096794560 -0.263431590 0.465130150 C13 C 0.152143600 -0.076328270 0.454760080 C14 C 0.142955970 -0.000816540 0.399492570 C15 C 0.227706410 0.039802040 0.485763000 C16 C 0.288104350 -0.192386590 0.629337050 C17 C 0.230095600 -0.107173050 0.583359890 C18 C 0.160771160 -0.082605820 0.591579130 C19 C 0.152118670 -0.169277380 0.642842630 C20 C 0.210166470 -0.270341210 0.686299780 C21 C 0.282350070 -0.279426610 0.680518830 C22 C 0.350932400 -0.358911080 0.720297410 C23 C 0.417225920 -0.345429370 0.708356480 C24 C 0.422581620 -0.246098380 0.655637030 C25 C 0.485726610 -0.223251450 0.636680690 C26 C 0.477527980 -0.131997390 0.583177950 C27 C 0.408812230 -0.050436900 0.546216040 C28 C 0.345823880 -0.056201020 0.563930250 C29 C 0.356114830 -0.164846580 0.617796730 C30 C 0.264026920 -0.018560510 0.539161700 H1 H 0.360970410 0.440881060 0.481751450 H2 H 0.374988450 0.643386030 0.395634410 H3 H 0.283271970 0.546091200 0.307950100 H4 H 0.148114090 0.283255190 0.257203710 H5 H 0.041983460 -0.015069330 0.267260670 H6 H -0.022904690 -0.322389870 0.336322590 H7 H -0.008190400 -0.488921760 0.430650440 H8 H 0.099666150 -0.352471420 0.505212790 H9 H 0.113501820 0.006110530 0.560485550 H10 H 0.097414320 -0.153875360 0.648303150 H11 H 0.200136430 -0.335199320 0.724576230 H12 H 0.349794950 -0.431619250 0.760704140 H13 H 0.467336060 -0.409740710 0.739433630 H14 H 0.539948160 -0.280066870 0.663257230 H15 H 0.526045280 -0.121828630 0.568638720 H16 H 0.407381170 0.009907660 0.504987750 #END data_NPL2016_Tm_SESPEL01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.1889 _cell_length_b 7.7724 _cell_length_c 18.1716 _cell_angle_alpha 90.0 _cell_angle_beta 103.9735 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327840190 0.199309890 0.818588580 C2 C 0.230550410 0.204433130 0.763412200 C3 C 0.160430950 0.173782150 0.805264700 C4 C 0.205683820 0.147011920 0.882049240 C5 C 0.307404440 0.161658610 0.894167150 C6 C 0.361134500 0.118951780 0.966351640 C7 C 0.311453980 0.075938650 1.022666070 C8 C 0.210873290 0.071145730 1.009353090 C9 C 0.153673760 0.105695960 0.935637890 C10 C 0.049428870 0.101460600 0.907757240 C11 C 0.004967370 0.134792630 0.833256830 C12 C 0.059796790 0.173419610 0.777940740 C13 C 0.026106130 0.213296990 0.700072730 C14 C 0.092789370 0.252780120 0.657800040 C15 C 0.194552030 0.250909400 0.688045970 C16 C 0.417007330 0.215393670 0.803012250 C17 C 0.442192320 0.186796680 0.728500450 C18 C 0.541621130 0.226499110 0.739291160 C19 C 0.580713780 0.280462350 0.814152870 C20 C 0.509031850 0.275910230 0.856096100 C21 C 0.535885710 0.344560220 0.928730020 C22 C 0.632552320 0.402191300 0.956800840 C23 C 0.702435220 0.396654660 0.914885060 C24 C 0.676618860 0.335416750 0.839392030 C25 C 0.734829360 0.324454620 0.784466320 C26 C 0.697625180 0.264771250 0.712158160 C27 C 0.597550480 0.211989660 0.686199520 C28 C 0.548228270 0.145393560 0.614860320 C29 C 0.451535830 0.096664360 0.603260820 C30 C 0.397551880 0.114337760 0.658946460 H1 H 0.439531340 0.114831180 0.980790840 H2 H 0.354573650 0.045069110 1.078933980 H3 H 0.176949900 0.038530480 1.054971510 H4 H 0.005179420 0.071391860 0.947098620 H5 H -0.073668970 0.131506610 0.815109590 H6 H -0.051039610 0.215687490 0.673575090 H7 H 0.065984130 0.287041240 0.598599590 H8 H 0.241473060 0.287749800 0.651943950 H9 H 0.485247680 0.357967500 0.964201520 H10 H 0.652541830 0.453380600 1.013958440 H11 H 0.775565280 0.441556570 0.939695360 H12 H 0.810261360 0.364307800 0.801141440 H13 H 0.744460910 0.257454400 0.673091270 H14 H 0.585577240 0.129886670 0.569787000 H15 H 0.415173120 0.042036170 0.548928020 H16 H 0.323433650 0.068937060 0.646206970 #END data_NPL2016_Tm_SEVPEP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 5.856 _cell_length_b 14.123 _cell_length_c 6.8855 _cell_angle_alpha 90.0 _cell_angle_beta 103.0017 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.491720350 0.478148030 0.603402800 C2 C 0.544249700 0.371899890 0.603041100 C3 C 0.380099730 0.319624170 0.432660940 C4 C 0.377166610 0.363653210 0.227625460 C5 C 0.664279840 0.528652400 0.772533310 C6 C 0.506698420 0.521645350 0.398249730 C7 C 0.456124970 0.628183080 0.397733120 C8 C 0.621429680 0.679958730 0.568285970 C9 C 0.622095710 0.635695310 0.772411420 C10 C 0.334331420 0.470840810 0.229780470 O1 O 0.259908280 0.494672430 0.634792830 O2 O 0.139892820 0.323963970 0.458066890 O3 O 0.587255220 0.341759250 0.166790650 O4 O 0.738758370 0.505183910 0.366429680 O5 O 0.860364970 0.677386210 0.540961960 O6 O 0.412414950 0.658722320 0.832781600 H1 H 0.162128130 0.441381970 0.578787940 H2 H 0.120563600 0.272248250 0.543810950 H3 H 0.706947860 0.383477100 0.240814780 H4 H 0.724519400 0.362265170 0.588346790 H5 H 0.531238910 0.341413040 0.746372900 H6 H 0.433080860 0.245606110 0.427646760 H7 H 0.234945040 0.329977130 0.119863050 H8 H 0.842863100 0.514886710 0.757144920 H9 H 0.645888790 0.499616400 0.915260950 H10 H 0.837096900 0.558013850 0.424166250 H11 H 0.876850080 0.729571630 0.455505860 H12 H 0.291210510 0.617952600 0.757741710 H13 H 0.276025460 0.638600130 0.412268380 H14 H 0.470042950 0.658198980 0.254265680 H15 H 0.566636400 0.753706230 0.574541880 H16 H 0.764290880 0.669250300 0.880599670 H17 H 0.156696290 0.483983420 0.248298970 H18 H 0.349572180 0.500518690 0.086747210 #END data_NPL2016_Tm_SEVPEP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.5134 _cell_length_b 6.1548 _cell_length_c 13.6206 _cell_angle_alpha 90.0 _cell_angle_beta 92.4372 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.195407490 0.667154600 0.869499920 O2 O 0.601406620 1.011131960 0.771021730 O3 O 0.692416940 1.184969130 0.949403210 O4 O 0.805860150 1.331519310 1.130037700 O5 O 0.398223530 0.990402960 1.228672840 O6 O 0.306378270 0.815253670 1.050385630 C1 C 0.288069330 0.863415400 0.839809090 C2 C 0.517511220 0.826519940 0.821653190 C3 C 0.644806980 0.798087410 0.917563060 C4 C 0.615502600 0.985474600 0.989775940 C5 C 0.260099560 1.050707640 0.912489840 C6 C 0.712201210 1.135718100 1.159696720 C7 C 0.482950180 1.174163870 1.177644350 C8 C 0.355176150 1.202186490 1.081903240 C9 C 0.382733630 1.014485970 1.009606100 C10 C 0.738823700 0.948838190 1.086685470 H1 H 0.216654120 0.661061920 0.940374610 H2 H 0.506401970 1.051424220 0.718009280 H3 H 0.669995890 1.179641380 0.878484910 H4 H 0.211491010 0.906668110 0.769078040 H5 H 0.530458390 0.681148920 0.776059560 H6 H 0.807459730 0.785033790 0.901744970 H7 H 0.598070990 0.646418960 0.951502330 H8 H 0.312501630 1.202127720 0.880136180 H9 H 0.097325550 1.067760830 0.927151540 H10 H 0.784695730 1.337715820 1.059165240 H11 H 0.493880720 0.948969310 1.281231470 H12 H 0.328666370 0.821398720 1.121301060 H13 H 0.788494670 1.091766670 1.230392920 H14 H 0.470625030 1.320021940 1.222969120 H15 H 0.192776800 1.216164330 1.098129360 H16 H 0.401998020 1.353508540 1.047683270 H17 H 0.687510300 0.797649580 1.119666360 H18 H 0.901376700 0.931852230 1.071542570 #END data_NPL2016_Tm_SIKLIH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.6741 _cell_length_b 7.0672 _cell_length_c 23.6262 _cell_angle_alpha 90.0 _cell_angle_beta 124.418 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.418091240 0.408861420 0.314668700 Cl2 Cl 0.651545410 -0.112831150 0.457078320 O1 O 0.394923860 -0.423112700 0.460925820 O2 O 0.499549620 -0.285788880 0.472566170 N1 N 0.486681460 0.030201530 0.385861030 C1 C 0.360166600 -0.118134690 0.338037620 C2 C 0.415179840 -0.037101360 0.328096750 C3 C 0.398368000 -0.029192670 0.261920630 C4 C 0.328173270 -0.100384630 0.206384640 C5 C 0.273924740 -0.182892030 0.216023090 C6 C 0.290582570 -0.191517890 0.281836050 C7 C 0.537182900 0.149683390 0.381589370 C8 C 0.616975090 0.104274630 0.413827640 C9 C 0.669304010 0.223958900 0.412524390 C10 C 0.642883890 0.395230900 0.377739050 C11 C 0.564894000 0.447325650 0.346172410 C12 C 0.513643690 0.327891960 0.349244780 C13 C 0.375491690 -0.121320140 0.408746670 C14 C 0.430768870 -0.280876030 0.451049990 H1 H 0.432839280 -0.523601680 0.485208050 H2 H 0.513236040 -0.064631720 0.425075220 H3 H 0.440958360 0.031987600 0.254361480 H4 H 0.316258840 -0.092738560 0.155493000 H5 H 0.219239280 -0.239192780 0.172864000 H6 H 0.248585710 -0.254095040 0.290013160 H7 H 0.729878360 0.181180130 0.438032430 H8 H 0.683114530 0.488779110 0.375891900 H9 H 0.543584030 0.582075210 0.320314710 H10 H 0.403640590 0.011116840 0.435289600 H11 H 0.320732280 -0.137922800 0.404812600 #END data_NPL2016_Tm_SIKLIH02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9405 _cell_length_b 10.8132 _cell_length_c 14.8483 _cell_angle_alpha 90.0 _cell_angle_beta 92.2176 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.799888690 0.851945320 0.718961810 Cl2 Cl 1.345039190 0.896127310 0.567954250 N1 N 1.131433250 0.891159160 0.723489860 C1 C 1.254045070 0.827140810 0.763902940 C2 C 1.341570450 0.885825460 0.832127730 C3 C 1.461406600 0.822191970 0.873157520 C4 C 1.498343790 0.703217700 0.846179590 C5 C 1.412747010 0.646315100 0.777656170 C6 C 1.291191920 0.707415330 0.737201060 C7 C 1.068996000 0.864171440 0.638750260 C8 C 0.913751030 0.845537960 0.625284810 C9 C 0.847323760 0.822002100 0.541067890 C10 C 0.935906420 0.814531610 0.466364820 C11 C 1.089354680 0.833918460 0.476304550 C12 C 1.153722580 0.860294740 0.560708400 C13 C 1.304277390 1.016218760 0.860921810 C14 C 1.170444350 1.013477130 0.920113050 O1 O 1.041452430 1.005512750 0.892896890 O2 O 1.210086960 1.014516130 1.008442090 H1 H 1.061823200 0.929420990 0.768231900 H2 H 1.527449190 0.867674070 0.926252560 H3 H 1.592911590 0.655676410 0.878131490 H4 H 1.439841480 0.553561120 0.755959170 H5 H 1.223693140 0.662597150 0.684597640 H6 H 0.727534340 0.808303800 0.534902330 H7 H 0.885358560 0.794993810 0.400477090 H8 H 1.159773020 0.831472960 0.418715730 H9 H 1.274497970 1.072160340 0.801664950 H10 H 1.399487040 1.057461570 0.897696940 H11 H 1.120133650 1.006622380 1.042362050 #END data_NPL2016_Tm_SIVCAB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3109 _cell_length_b 10.398 _cell_length_c 11.6245 _cell_angle_alpha 90.0 _cell_angle_beta 93.213 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356319350 0.870886240 0.320317830 C2 C 0.311958730 0.933480140 0.218925150 C3 C 0.579329400 0.891308760 0.138976090 C4 C 0.621849830 0.826358260 0.246376530 C5 C 0.515799380 0.818216280 0.330901760 C6 C 0.152395230 0.997213820 0.190381560 C7 C 0.250465480 0.858538980 0.417700430 C8 C 0.087432370 0.824872580 0.404177120 C9 C -0.003484990 0.815339320 0.500715010 C10 C 0.210857880 0.867632160 0.621615430 C11 C 0.311787390 0.879865240 0.530889020 N1 N 0.420857150 0.940574620 0.135473810 N2 N 0.054910350 0.836265260 0.608459930 O1 O 0.662616830 0.906549650 0.056927690 H1 H 0.387820160 0.990078200 0.063033960 H2 H 0.741199910 0.784886490 0.255557660 H3 H 0.551273200 0.767800450 0.409968340 H4 H 0.058836930 0.926716880 0.166939610 H5 H 0.112219560 1.049925460 0.264697090 H6 H 0.160758090 1.064472680 0.118886170 H7 H 0.032114820 0.802513400 0.320132250 H8 H -0.129905570 0.788701910 0.490793650 H9 H 0.257462860 0.884615870 0.709477090 H10 H 0.436384050 0.907891090 0.547961920 #END data_NPL2016_Tm_SIVCAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.7786 _cell_length_b 14.5599 _cell_length_c 10.8327 _cell_angle_alpha 90.0 _cell_angle_beta 111.1063 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617022850 0.128883530 0.189715520 C2 C 0.661612700 0.056021580 0.276492770 C3 C 0.817545560 -0.019350080 0.285518880 C4 C 0.405974040 0.111441590 0.377491070 C5 C 0.363977300 0.187336730 0.285422620 C6 C 0.465608070 0.194817520 0.198243890 C7 C 0.722310180 0.143002290 0.093121050 C8 C 0.741012020 0.073619870 0.008619110 C9 C 0.840796570 0.092575270 -0.080479490 C10 C 0.901777980 0.241011170 -0.012070820 C11 C 0.805409460 0.229060570 0.080428910 N1 N 0.557774150 0.050144140 0.363332900 N2 N 0.921228270 0.174489100 -0.091978260 O1 O 0.327774170 0.097022640 0.460967400 H1 H 0.248543450 0.237249990 0.289801090 H2 H 0.429581610 0.252323900 0.130047000 H3 H 0.954762750 0.006971530 0.266940590 H4 H 0.873193710 -0.049887010 0.384283380 H5 H 0.746641300 -0.074108050 0.214353090 H6 H 0.597110350 -0.002253960 0.429084190 H7 H 0.674798120 0.006122180 0.009750430 H8 H 0.855563430 0.039189220 -0.146683760 H9 H 0.967734850 0.307361600 -0.022111930 H10 H 0.797922020 0.285704480 0.143459530 #END data_NPL2016_Tm_SLFNMA01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.5306 _cell_length_b 12.666 _cell_length_c 21.3303 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.678843970 0.340726090 0.392966450 O1 O 0.665798700 0.226988880 0.388789040 O2 O 0.806937380 0.391006740 0.415567030 N1 N 0.557564070 0.391282000 0.442985920 N2 N 0.341074750 0.430387190 0.483633940 N3 N 0.369032160 0.286432630 0.412053460 N4 N 0.514082920 0.534739270 0.150133770 C1 C 0.416633930 0.365810300 0.446943420 C2 C 0.205023730 0.407359150 0.487434540 C3 C 0.143794790 0.324490190 0.454567070 C4 C 0.231785250 0.265239070 0.415887180 C5 C 0.633380080 0.398303470 0.319955280 C6 C 0.644208020 0.507347390 0.312084450 C7 C 0.603287160 0.552590930 0.256014290 C8 C 0.549026670 0.489864070 0.207190220 C9 C 0.537522830 0.380403930 0.216407070 C10 C 0.578272700 0.334967370 0.272641660 C11 C 0.179585640 0.175089030 0.376670970 H1 H 0.486877190 0.611652530 0.149766730 H2 H 0.451809190 0.489493430 0.122910820 H3 H 0.590648880 0.451505690 0.470289770 H4 H 0.142569350 0.458190410 0.517503200 H5 H 0.032809420 0.307778970 0.458220850 H6 H 0.686998580 0.555871880 0.349233410 H7 H 0.613569050 0.637083080 0.249273350 H8 H 0.496019030 0.331183820 0.179161770 H9 H 0.568016550 0.250955800 0.280511270 H10 H 0.065594490 0.168138810 0.378364550 H11 H 0.212980930 0.185910730 0.328105940 H12 H 0.226396260 0.101319570 0.393112420 #END data_NPL2016_Tm_SLFNMA02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 14.9241 _cell_length_b 22.1548 _cell_length_c 8.3639 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.038492510 0.735235110 0.778658410 C2 C -0.050892910 0.753549400 0.781563830 C3 C -0.095503230 0.763567200 0.638903690 C4 C -0.051537590 0.755538510 0.491767100 C5 C 0.038771070 0.737447700 0.491883250 C6 C 0.083407920 0.726883420 0.634275390 C7 C 0.002246930 0.616337580 1.042195670 C8 C -0.143898980 0.619752400 1.118315680 C9 C -0.143593070 0.557008360 1.134489710 C10 C -0.064455170 0.527287070 1.096533770 C11 C -0.225182560 0.657111220 1.155535200 N1 N -0.097227900 0.764139660 0.349364870 N2 N 0.078753360 0.645549930 0.990486840 N3 N -0.070606170 0.649470110 1.070868930 N4 N 0.009188370 0.556087590 1.048696270 S1 S 0.094854450 0.720690330 0.961086010 O1 O 0.053093450 0.754788780 1.088801960 O2 O 0.191077690 0.723248330 0.931036620 H1 H -0.084099790 0.759503190 0.895363140 H2 H -0.165121250 0.777560510 0.640057710 H3 H 0.073760110 0.731877090 0.379200700 H4 H 0.153214200 0.713672730 0.634702220 H5 H -0.145888380 0.795751520 0.349187500 H6 H -0.058427450 0.766689190 0.250776290 H7 H 0.133321670 0.619824190 0.968835810 H8 H -0.202571720 0.532573500 1.172714560 H9 H -0.059732520 0.478425380 1.103217220 H10 H -0.286986380 0.632034440 1.134259860 H11 H -0.224900780 0.698058110 1.083297270 H12 H -0.223893520 0.670811960 1.281248500 C12 C 0.209643950 0.399295480 0.181091160 C13 C 0.298290050 0.379442120 0.180619050 C14 C 0.343277620 0.372671680 0.324274330 C15 C 0.300498990 0.385708290 0.469956390 C16 C 0.210961380 0.405461720 0.467499070 C17 C 0.165889780 0.412560390 0.324074280 C18 C 0.245483720 0.514957310 -0.074916810 C19 C 0.395381860 0.512771390 -0.123128350 C20 C 0.395488640 0.575621330 -0.133871380 C21 C 0.314168040 0.604742530 -0.108825040 C22 C 0.478603860 0.475682070 -0.145140020 N5 N 0.346799250 0.380774980 0.613147310 N6 N 0.166541580 0.484820710 -0.041950910 N7 N 0.319758500 0.482351980 -0.093346580 N8 N 0.238422450 0.575284320 -0.077387120 S2 S 0.153030730 0.410059920 -0.002985390 O3 O 0.196565050 0.374647870 -0.126272620 O4 O 0.056793210 0.406463380 0.025969450 H13 H 0.330567030 0.369746900 0.067829590 H14 H 0.412275560 0.357324240 0.324905050 H15 H 0.176941010 0.415051960 0.579220700 H16 H 0.096587950 0.426935340 0.322216100 H17 H 0.395631340 0.349264720 0.615033260 H18 H 0.308094190 0.379358220 0.712029640 H19 H 0.111695630 0.510410040 -0.021391310 H20 H 0.456180390 0.600648150 -0.158310960 H21 H 0.309465660 0.653654020 -0.112415590 H22 H 0.538964160 0.503387070 -0.140769760 H23 H 0.476193440 0.452385690 -0.260363320 H24 H 0.482146280 0.441089820 -0.052423970 #END data_NPL2016_Tm_SLFNMA03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4884 _cell_length_b 8.4848 _cell_length_c 13.9976 _cell_angle_alpha 90.0 _cell_angle_beta 99.6962 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.194702780 0.027952190 0.499229530 O1 O 0.179719970 0.007494620 0.394416640 O2 O 0.141355590 0.158227420 0.543011640 N1 N 0.344233040 0.037568170 0.529860370 N2 N 0.351897400 0.086832840 0.694496000 N3 N 0.526582060 0.042974300 0.626083740 N4 N 0.080124330 -0.575952740 0.677819230 C1 C 0.409450760 0.056488770 0.621556740 C2 C 0.417566310 0.106960520 0.782082340 C3 C 0.540491780 0.098037040 0.795190790 C4 C 0.590515860 0.064837120 0.713630830 C5 C 0.157886640 -0.151688330 0.551500150 C6 C 0.167437660 -0.292839360 0.502452840 C7 C 0.143062320 -0.433707380 0.544902410 C8 C 0.108748620 -0.435481140 0.636708640 C9 C 0.100130910 -0.291738380 0.684948920 C10 C 0.125026700 -0.150648320 0.642948720 C11 C 0.351625710 0.137822740 0.864048430 H1 H 0.390347950 0.011549140 0.476476270 H2 H 0.096943300 -0.580375700 0.750896520 H3 H 0.107283810 -0.674257500 0.647430770 H4 H 0.594488950 0.115514090 0.865498980 H5 H 0.685608480 0.055098160 0.718433070 H6 H 0.192350230 -0.291160220 0.431258170 H7 H 0.149611870 -0.543819730 0.506825410 H8 H 0.072679440 -0.291780970 0.755370700 H9 H 0.119389560 -0.039521620 0.679653550 H10 H 0.283591600 0.226660280 0.842427750 H11 H 0.410275800 0.176506900 0.929325360 H12 H 0.306826680 0.030003430 0.880847860 #END data_NPL2016_Tm_SLFNMB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.2104 _cell_length_b 5.5208 _cell_length_c 26.1981 _cell_angle_alpha 90.0 _cell_angle_beta 96.4322 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.046787880 0.894543140 0.137317650 O1 O 0.033810820 1.141172660 0.118488520 O2 O -0.002913670 0.785299640 0.174097400 O3 O 0.139620510 0.627178930 -0.020531930 N1 N 0.405933060 0.761524310 0.206809150 N2 N 0.029829850 0.710072500 0.085070570 N3 N 0.099678700 0.539658960 0.020509330 C1 C 0.322567000 0.793123000 0.190172520 C2 C 0.294519070 0.999406260 0.162001750 C3 C 0.210683620 1.033472140 0.146823350 C4 C 0.153720140 0.860474230 0.159350240 C5 C 0.180334280 0.653835430 0.187197510 C6 C 0.263944810 0.621019490 0.202618830 C7 C 0.075935730 0.734469670 0.043575850 C8 C 0.100789840 0.952171530 0.020360470 C9 C 0.140350400 0.871431540 -0.019458620 C10 C 0.179444260 0.996023870 -0.060880170 H1 H 0.426691260 0.589166680 0.209334760 H2 H 0.445411190 0.872031180 0.190788130 H3 H 0.019490220 0.535929050 0.094846640 H4 H 0.338983440 1.133790330 0.152283090 H5 H 0.188913930 1.193249080 0.125550650 H6 H 0.135406830 0.522517740 0.197462900 H7 H 0.284758960 0.462756580 0.224942060 H8 H 0.088356630 1.135024980 0.031341490 H9 H 0.239511040 0.914563430 -0.065631500 H10 H 0.140338080 0.980102780 -0.097557670 H11 H 0.188186720 1.187643710 -0.051845410 #END data_NPL2016_Tm_SLFNMB02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.6678 _cell_length_b 7.4175 _cell_length_c 14.9596 _cell_angle_alpha 90.0 _cell_angle_beta 117.1292 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.400511140 0.410880680 0.623803890 O1 O 0.418498340 0.599733350 0.637342660 O2 O 0.419763800 0.283983340 0.706793700 O3 O 0.206651640 0.554176680 0.345910540 N1 N 0.449041430 0.104415630 0.300135490 N2 N 0.323295070 0.407832140 0.573741790 N3 N 0.232709130 0.429590160 0.424769530 C1 C 0.436980740 0.175969450 0.374320080 C2 C 0.438117150 0.363473200 0.388871270 C3 C 0.428101310 0.435266590 0.465487970 C4 C 0.417203430 0.320519530 0.529340830 C5 C 0.416276000 0.133948370 0.516554610 C6 C 0.426259140 0.062392760 0.439999940 C7 C 0.286029190 0.498206920 0.485314600 C8 C 0.297554450 0.664022360 0.448812720 C9 C 0.246059400 0.690565780 0.361375380 C10 C 0.227163930 0.831601230 0.282378170 H1 H 0.443087310 0.187916070 0.243226570 H2 H 0.436020900 -0.023575100 0.278374170 H3 H 0.306907360 0.287593410 0.582707090 H4 H 0.447288380 0.452423050 0.339843570 H5 H 0.429569050 0.579357560 0.477237690 H6 H 0.408740380 0.045972070 0.567568730 H7 H 0.426160790 -0.082552290 0.430586990 H8 H 0.337021320 0.748848480 0.484503100 H9 H 0.186230300 0.901423480 0.274685830 H10 H 0.216943920 0.771261930 0.209749790 H11 H 0.263478750 0.930360410 0.301364320 #END data_NPL2016_Tm_SLFNMB05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.632 _cell_length_b 7.0578 _cell_length_c 14.8581 _cell_angle_alpha 90.0 _cell_angle_beta 102.7348 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.209289020 0.187428950 0.948981060 N1 N 0.098867860 -0.158204910 0.574511140 N2 N 0.357523350 0.166424890 0.982593240 N3 N 0.539188440 0.178679620 0.941063530 O1 O 0.166487710 0.067415590 1.014148400 O2 O 0.182791660 0.388915110 0.939135150 O3 O 0.597728440 0.307271190 0.894731970 C1 C 0.125689910 -0.077731500 0.661559830 C2 C 0.169030060 -0.189390630 0.740210350 C3 C 0.191928450 -0.109698240 0.827347510 C4 C 0.172206650 0.083368370 0.837454000 C5 C 0.130867160 0.196849740 0.760385620 C6 C 0.106917650 0.116520540 0.673181170 C7 C 0.435606170 0.255639950 0.937741430 C8 C 0.420840590 0.430593400 0.888584880 C9 C 0.525991440 0.454731010 0.864399410 C10 C 0.572654740 0.603715600 0.811509330 H1 H 0.184192150 -0.339420620 0.732244760 H2 H 0.223924200 -0.197510560 0.887414640 H3 H 0.116763110 0.346438970 0.769578950 H4 H 0.072940640 0.203900190 0.613199380 H5 H 0.345614640 0.522996030 0.877288650 H6 H 0.511864100 0.723126900 0.798292370 H7 H 0.584610310 0.548033790 0.745497700 H8 H 0.658230660 0.654219880 0.849976340 H9 H 0.107056180 -0.071359680 0.522339160 H10 H 0.384263430 0.040643370 1.012738820 H11 H 0.131845330 -0.288537620 0.568284130 #END data_NPL2016_Tm_SLFNMB06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.5584 _cell_length_b 16.3201 _cell_length_c 13.044 _cell_angle_alpha 90.0 _cell_angle_beta 96.2263 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.217373600 0.420522890 0.881789180 O1 O 0.441683150 0.465738440 0.877223330 O2 O 0.139820900 0.390450790 0.977903130 O3 O -0.183619150 0.581935700 0.602559550 N1 N 0.179046500 0.152187560 0.571864980 N2 N -0.010936780 0.483699630 0.835659840 N3 N -0.235362660 0.541499670 0.692507900 C1 C 0.194649520 0.212609390 0.646667800 C2 C 0.375397050 0.273025100 0.649489260 C3 C 0.384753600 0.335700890 0.721380510 C4 C 0.213065560 0.338945040 0.791563060 C5 C 0.032233470 0.279490350 0.790135230 C6 C 0.023177450 0.216931200 0.718359680 C7 C -0.023155990 0.520384420 0.739028960 C8 C 0.170824440 0.542756870 0.681616340 C9 C 0.057383240 0.582013620 0.597998230 C10 C 0.146384700 0.625145730 0.509179020 H1 H 0.508700930 0.270401530 0.594741940 H2 H 0.525626090 0.381608880 0.724551680 H3 H -0.097773950 0.281700990 0.846165400 H4 H -0.116664000 0.170527520 0.717350250 H5 H 0.361327110 0.534649300 0.703390500 H6 H 0.333244920 0.607917410 0.501933160 H7 H 0.138002050 0.691565610 0.519338130 H8 H 0.034980580 0.609565730 0.437674340 H9 H -0.172598110 0.470357440 0.860677190 H10 H 0.335142430 0.138409740 0.542861830 H11 H 0.081407110 0.102212990 0.586315440 #END data_NPL2016_Tm_SOBPEE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.2799 _cell_length_b 11.396 _cell_length_c 13.3737 _cell_angle_alpha 89.8903 _cell_angle_beta 105.8852 _cell_angle_gamma 109.3537 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.267586650 0.055707580 0.033575930 O2 O 0.428052050 -0.381102110 -0.190228360 N1 N 0.430775560 -0.013035150 -0.183797350 N2 N 0.319709620 -0.081926400 -0.054761530 N3 N 0.369848610 -0.220967410 -0.144065320 N4 N 0.481741670 -0.202291620 -0.270765040 C1 C 0.374848880 -0.100143720 -0.128117140 C2 C 0.320789610 0.033025520 -0.039090550 C3 C 0.376402160 0.132000440 -0.092794230 C4 C 0.432579040 0.104167590 -0.165793990 C5 C 0.429131300 -0.274959740 -0.203180350 C6 C 0.559401770 -0.240439490 -0.326272800 C7 C 0.629051380 -0.131559350 -0.379740120 C8 C 0.709885770 -0.166091630 -0.442172510 C9 C 0.786501060 -0.054302370 -0.489616990 C10 C 0.495356500 0.199272360 -0.228736330 C11 C 0.570375010 0.172023970 -0.287264020 C12 C 0.628597440 0.259066210 -0.347889610 C13 C 0.612241710 0.375070270 -0.351779680 C14 C 0.537331750 0.403166790 -0.294386740 C15 C 0.479383670 0.316154380 -0.233515910 H1 H 0.227391250 -0.022118610 0.059796480 H2 H 0.376486480 0.224199170 -0.074821140 H3 H 0.329635940 -0.279856440 -0.096322960 H4 H 0.479459750 -0.113988470 -0.270647030 H5 H 0.630738480 -0.273041960 -0.271356320 H6 H 0.495959380 -0.319907290 -0.384093900 H7 H 0.693852630 -0.054064390 -0.320243740 H8 H 0.556352590 -0.097460240 -0.431581030 H9 H 0.778292300 -0.205329750 -0.391088850 H10 H 0.644685540 -0.240319620 -0.504167300 H11 H 0.854784620 0.019755800 -0.428697550 H12 H 0.720252990 -0.014675190 -0.542656130 H13 H 0.843523100 -0.080791670 -0.533925630 H14 H 0.584179690 0.082622880 -0.283429680 H15 H 0.686811650 0.236214370 -0.392077470 H16 H 0.657278130 0.443003740 -0.399244140 H17 H 0.523420840 0.492878910 -0.297418180 H18 H 0.419819850 0.339230370 -0.190976990 O3 O 0.352499890 0.449593840 0.937938180 O4 O 0.133405730 0.868536950 1.121063190 N5 N 0.127432060 0.499806540 1.111355780 N6 N 0.263861200 0.576282120 1.000352640 N7 N 0.173239550 0.703136250 1.061162660 N8 N 0.043399150 0.677849480 1.175335530 C16 C 0.187852700 0.588281710 1.058897540 C17 C 0.277645790 0.465792240 0.995280160 C18 C 0.219247830 0.365975730 1.047041980 C19 C 0.143626320 0.388066220 1.106150440 C20 C 0.115686250 0.757149690 1.121898090 C21 C -0.019888610 0.722015220 1.240842800 C22 C -0.066759660 0.622697530 1.311547060 C23 C -0.127582450 0.666201410 1.386962790 C24 C -0.184488180 0.562822640 1.451382850 C25 C 0.075706470 0.291645490 1.165530600 C26 C 0.025978410 0.326154270 1.241563170 C27 C -0.039475490 0.237055110 1.297155880 C28 C -0.057265880 0.111468100 1.277311670 C29 C -0.008907320 0.075857040 1.201513760 C30 C 0.056906050 0.165060160 1.146088050 H19 H 0.385338080 0.525753750 0.906761280 H20 H 0.236667390 0.279016330 1.041798120 H21 H 0.225341110 0.765663540 1.021897200 H22 H 0.036104970 0.586911160 1.167383220 H23 H 0.049974270 0.808442790 1.287208550 H24 H -0.102937240 0.745594330 1.192475370 H25 H 0.016528000 0.596874580 1.356368520 H26 H -0.138642040 0.537960820 1.263255280 H27 H -0.053051870 0.746379700 1.439102660 H28 H -0.205045960 0.700004020 1.342705140 H29 H -0.109423930 0.526419140 1.495753790 H30 H -0.263935290 0.484473630 1.400850700 H31 H -0.224038670 0.596589420 1.506869990 H32 H 0.041095540 0.423717900 1.257665170 H33 H -0.076549980 0.265774030 1.356055980 H34 H -0.108628630 0.041797560 1.320406090 H35 H -0.023105550 -0.021723640 1.185080600 H36 H 0.091596130 0.135242410 1.086171880 #END data_NPL2016_Tm_SOBPEE02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.9168 _cell_length_b 11.2063 _cell_length_c 17.186 _cell_angle_alpha 91.3722 _cell_angle_beta 101.3797 _cell_angle_gamma 111.4291 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.796981500 0.579597780 0.017889620 O2 O 0.243685480 0.204154300 0.218670340 N1 N 0.606138630 0.567055680 0.213742250 N2 N 0.614151340 0.468003650 0.091067900 N3 N 0.428103560 0.356026130 0.163313320 N4 N 0.377109580 0.405086040 0.286608140 C1 C 0.554118690 0.468671400 0.157013830 C2 C 0.734364530 0.575867560 0.082951110 C3 C 0.798338230 0.685575420 0.138236540 C4 C 0.729251840 0.676119090 0.204609850 C5 C 0.342406010 0.314952950 0.225227400 C6 C 0.291999430 0.376408300 0.351915610 C7 C 0.312525790 0.501105030 0.398445820 C8 C 0.225841830 0.477383890 0.468287230 C9 C 0.242418700 0.602415860 0.513476060 C10 C 0.784668160 0.783811590 0.268537770 C11 C 0.748168150 0.759425260 0.343604060 C12 C 0.797279700 0.859379680 0.403975080 C13 C 0.882668950 0.985781340 0.390214110 C14 C 0.918761030 1.011330700 0.315652290 C15 C 0.870259470 0.911261480 0.255326010 H1 H 0.745920300 0.495144820 -0.011903580 H2 H 0.899148420 0.769820280 0.129413960 H3 H 0.398882070 0.286039060 0.118507080 H4 H 0.461136360 0.494086390 0.283396380 H5 H 0.161426140 0.318610790 0.327402910 H6 H 0.340055500 0.317398550 0.391790730 H7 H 0.264152390 0.558814830 0.357679700 H8 H 0.444468570 0.558520450 0.421129350 H9 H 0.094790190 0.417563460 0.445883750 H10 H 0.276719440 0.421381900 0.509376290 H11 H 0.186020060 0.657443500 0.474425100 H12 H 0.372330270 0.663900500 0.536817460 H13 H 0.182173770 0.583229020 0.563909850 H14 H 0.683389890 0.661102060 0.354327460 H15 H 0.768955850 0.838616040 0.461847200 H16 H 0.920516310 1.063883190 0.437181010 H17 H 0.983979360 1.109493670 0.304282890 H18 H 0.896402880 0.933058410 0.197251000 O3 O 0.132559610 -0.001641830 0.111695590 O4 O 0.695825290 0.372872070 -0.084758970 N5 N 0.338264690 0.006892450 -0.078760570 N6 N 0.317025430 0.110089130 0.039327150 N7 N 0.500720280 0.223413360 -0.033390620 N8 N 0.566819100 0.171130000 -0.151730070 C16 C 0.381102850 0.108222970 -0.025178640 C17 C 0.200242470 0.000903700 0.048414330 C18 C 0.144397520 -0.111325340 -0.004127740 C19 C 0.219678000 -0.104167890 -0.068263880 C20 C 0.596036190 0.262376170 -0.091943320 C21 C 0.651542540 0.200617240 -0.217121750 C22 C 0.598672440 0.079728460 -0.274853510 C23 C 0.678921900 0.104324660 -0.346835830 C24 C 0.641156240 -0.019758380 -0.399366670 C25 C 0.174112220 -0.215436240 -0.128785330 C26 C 0.259075270 -0.204248210 -0.190373910 C27 C 0.216997050 -0.306736750 -0.248155480 C28 C 0.088345170 -0.422779390 -0.245795900 C29 C 0.002534170 -0.435282870 -0.185009330 C30 C 0.044865200 -0.332754570 -0.127172440 H19 H 0.183578390 0.082816180 0.141489770 H20 H 0.049459540 -0.197319810 0.007212140 H21 H 0.526098360 0.294790000 0.009948830 H22 H 0.475708110 0.084457130 -0.151144500 H23 H 0.624156490 0.277031370 -0.248201600 H24 H 0.785195260 0.238269700 -0.193303850 H25 H 0.463819290 0.040461730 -0.295635830 H26 H 0.630759580 0.005963730 -0.242658490 H27 H 0.637031670 0.170792840 -0.382258740 H28 H 0.812974080 0.153321970 -0.325840250 H29 H 0.507879810 -0.071081430 -0.421180110 H30 H 0.688933670 -0.084968050 -0.365898080 H31 H 0.696785510 -0.000014570 -0.451253180 H32 H 0.359939720 -0.114994990 -0.192039070 H33 H 0.284971850 -0.295862810 -0.295029210 H34 H 0.055169440 -0.502807620 -0.290870210 H35 H -0.097903490 -0.525092210 -0.182669860 H36 H -0.024482980 -0.344795210 -0.080927280 #END data_NPL2016_Tm_SOHXAO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 4.1666 _cell_length_b 23.848 _cell_length_c 13.282 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.588920220 0.096945030 0.853818110 C2 C 0.548367690 0.042747270 0.816762030 C3 C 0.381379410 0.033504750 0.727466400 C4 C 0.250869190 0.078764980 0.673602320 C5 C 0.147956290 0.179734290 0.650762910 C6 C 0.062969700 0.282039700 0.637246120 C7 C 0.098622610 0.337339360 0.671933920 C8 C 0.265511300 0.346818250 0.760653120 C9 C 0.399874450 0.302502220 0.815876760 C10 C 0.499587870 0.200101170 0.837598660 C11 C 0.458966570 0.143326590 0.800177380 C12 C 0.290490630 0.132698860 0.710029310 C13 C 0.192752170 0.237626990 0.690480970 C14 C 0.363832440 0.246819500 0.780909550 C15 C 0.195785980 -0.032694480 0.605781920 C16 C -0.038225330 0.385456940 0.612423760 O1 O 0.751002670 0.103252820 0.939832470 O2 O 0.355739290 -0.020546700 0.698223630 O3 O 0.001112290 0.170920130 0.572935860 O4 O 0.557239880 0.315210970 0.900574050 O5 O 0.650580990 0.209143780 0.918276060 H1 H 0.648017110 0.007690040 0.857880840 H2 H 0.118612160 0.073426830 0.604373110 H3 H -0.066832710 0.273065130 0.568503460 H4 H 0.296686910 0.388854770 0.790020970 H5 H 0.758998290 0.143617740 0.955122960 H6 H 0.631675030 0.279419560 0.929530130 H7 H 0.224272380 -0.077590760 0.594451860 H8 H 0.306207000 -0.010261390 0.542858210 H9 H -0.059337280 -0.022125600 0.610117340 H10 H 0.125396590 0.397256440 0.551484870 H11 H -0.074639510 0.422362150 0.659615740 H12 H -0.267261560 0.374072050 0.578100440 #END data_NPL2016_Tm_SOHXAO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.433 _cell_length_b 25.0142 _cell_length_c 8.3297 _cell_angle_alpha 90.0 _cell_angle_beta 93.0249 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253979370 0.462496800 0.331797440 C2 C 0.308015150 0.411173440 0.279872280 C3 C 0.489606100 0.404675720 0.199267480 C4 C 0.619038210 0.448176650 0.168253140 C5 C 0.563713770 0.499946880 0.219588910 C6 C 0.759971020 0.643983920 0.211009000 C7 C 0.700644140 0.694226590 0.264493400 C8 C 0.519318100 0.700427050 0.346790560 C9 C 0.393850680 0.656013510 0.377472430 C10 C 0.452145860 0.605989900 0.324873330 C11 C 0.314855680 0.559718150 0.359605160 C12 C 0.378800740 0.506077710 0.302147850 C13 C 0.695167540 0.545816170 0.187292670 C14 C 0.635029910 0.598521180 0.241239520 C15 C 0.168518530 0.364188590 0.308747770 C16 C 0.288156060 0.760238390 0.472037920 O1 O 0.791365080 0.438505590 0.090121050 O2 O 0.935250110 0.640510670 0.132353860 O3 O 0.477004300 0.750703260 0.394329180 O4 O 0.156675230 0.565785470 0.432019640 O5 O 0.859334800 0.539605980 0.113061110 H1 H 0.114112170 0.469002850 0.395889810 H2 H 0.537000710 0.365650540 0.158160010 H3 H 0.796568570 0.728608780 0.241502520 H4 H 0.252150510 0.659071470 0.440769130 H5 H 0.256760000 0.326957910 0.318283760 H6 H 0.051552150 0.359831800 0.209257510 H7 H 0.085626320 0.369488620 0.418647590 H8 H 0.152497340 0.750425620 0.392796100 H9 H 0.287976490 0.802791770 0.498909500 H10 H 0.283083350 0.737485000 0.583890140 H11 H 0.861251690 0.473177310 0.076891480 H12 H 0.954085870 0.602511070 0.105526100 #END data_NPL2016_Tm_SOMKOU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.5892 _cell_length_b 9.4144 _cell_length_c 7.648 _cell_angle_alpha 107.8537 _cell_angle_beta 101.7011 _cell_angle_gamma 84.1521 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.424207150 0.280573490 0.262739450 O2 O 0.023999130 0.347556710 0.353090830 O3 O 0.190483250 0.417079740 0.700520430 N1 N 0.190279960 0.353682460 0.385438250 C1 C 0.260604670 0.244608070 0.235538290 C2 C 0.261985990 0.370891210 0.571590130 C3 C 0.435994720 0.335327870 0.592964950 C4 C 0.527671620 0.350516610 0.770311670 C5 C 0.691657870 0.327206280 0.792098560 C6 C 0.764951780 0.290009160 0.635645850 C7 C 0.675400920 0.273996850 0.458167210 C8 C 0.510652110 0.296197770 0.437400030 C9 C 0.186604070 0.253264860 0.040079700 C10 C 0.247470750 0.106910340 -0.086898250 C11 C 0.249073820 -0.010080190 0.019038000 C12 C 0.247885180 0.080151360 0.225638190 H1 H -0.015123480 0.440374320 0.328064760 H2 H 0.466631230 0.382317980 0.888249470 H3 H 0.762677190 0.338800320 0.929571610 H4 H 0.893122460 0.272348830 0.652068580 H5 H 0.730065420 0.244098320 0.335343780 H6 H 0.057447840 0.255572810 0.025612560 H7 H 0.220835090 0.353931570 0.017860400 H8 H 0.174012710 0.075269290 -0.225989040 H9 H 0.368072560 0.120088770 -0.103158420 H10 H 0.144084930 -0.077437510 -0.037291270 H11 H 0.352859160 -0.086892670 0.004235310 H12 H 0.344302430 0.046154030 0.323407070 H13 H 0.135855940 0.070252720 0.266617600 #END data_NPL2016_Tm_SOMKOU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.5805 _cell_length_b 11.3909 _cell_length_c 12.4807 _cell_angle_alpha 90.0 _cell_angle_beta 115.1341 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.496023690 0.621099260 0.082422570 O2 O 0.468374400 0.813832200 -0.160040200 O3 O 0.621231280 0.730390170 -0.107132110 N1 N 0.500443840 0.720860910 -0.079235460 C1 C 0.469499940 0.726482700 0.013952810 C2 C 0.585864220 0.700075750 -0.046892950 C3 C 0.626579400 0.632873950 0.065067770 C4 C 0.711632580 0.603577800 0.109344090 C5 C 0.749104940 0.537547170 0.212012230 C6 C 0.701099320 0.499764630 0.270514690 C7 C 0.616445890 0.528499910 0.227751090 C8 C 0.579548460 0.595515970 0.125105630 C9 C 0.373017670 0.728855240 -0.037644670 C10 C 0.352015100 0.816418220 0.039290140 C11 C 0.421171880 0.909653020 0.069597120 C12 C 0.500634520 0.837575890 0.093861210 H1 H 0.433902390 0.776905260 -0.234487800 H2 H 0.746356220 0.633282090 0.060620590 H3 H 0.815058890 0.514895820 0.246380800 H4 H 0.730055710 0.447931550 0.350609930 H5 H 0.578372070 0.500406570 0.272116420 H6 H 0.349437320 0.640241580 -0.038526470 H7 H 0.348260300 0.761064870 -0.128356150 H8 H 0.356632190 0.773360860 0.120258910 H9 H 0.288673610 0.852276380 -0.005811260 H10 H 0.407532990 0.966061790 -0.007330210 H11 H 0.427491180 0.965572720 0.143936230 H12 H 0.547469520 0.886020430 0.075996040 H13 H 0.529950750 0.808619960 0.185988860 #END data_NPL2016_Tm_SUCACB02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.6729 _cell_length_b 8.5412 _cell_length_c 5.2161 _cell_angle_alpha 90.0 _cell_angle_beta 89.8486 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086428290 0.932505340 0.981948320 C2 C 0.259628240 0.962809880 0.767778540 C3 C -0.085609480 1.067620360 1.017173560 C4 C -0.259221290 1.037148280 1.230893720 O1 O 0.248636930 1.067669190 0.613817190 O2 O 0.433232990 0.854376040 0.765621790 O3 O -0.249598260 0.931422570 1.383368760 O4 O -0.431590570 1.146435440 1.234356600 H1 H -0.007122550 0.823797580 0.937864190 H2 H 0.183283650 0.908597380 1.158222250 H3 H 0.533522420 0.874889230 0.618950940 H4 H 0.007899210 1.176276410 1.061725170 H5 H -0.182142160 1.091695300 0.840754630 H6 H -0.532715650 1.125361530 1.380132410 #END data_NPL2016_Tm_SUCACB07 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.6979 _cell_length_b 7.316 _cell_length_c 5.9328 _cell_angle_alpha 110.0392 _cell_angle_beta 97.3084 _cell_angle_gamma 101.2665 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.412269300 0.215121180 0.474100020 O2 O 0.550785800 0.152699900 0.796744280 O3 O 0.587514690 0.784800920 1.525904560 O4 O 0.449835310 0.847581060 1.203172820 C1 C 0.476282010 0.260910290 0.716928320 C2 C 0.440387220 0.459904340 0.867475640 C3 C 0.523639630 0.739053360 1.283067550 C4 C 0.559289760 0.539918660 1.132586170 H1 H 0.434531820 0.084814050 0.386252130 H2 H 0.272687170 0.437827930 0.858379750 H3 H 0.482140360 0.567417570 0.780687920 H4 H 0.567125390 0.915972780 1.613652070 H5 H 0.726988140 0.561995590 1.141644960 H6 H 0.517543050 0.432457780 1.219439730 O5 O 0.895938470 0.236193270 0.474409040 O6 O 1.048180950 0.370973630 0.231431810 O7 O 1.102584040 -0.236822500 -0.476072870 O8 O 0.953060060 -0.371460990 -0.231366520 C5 C 0.970111820 0.224505850 0.269701540 C6 C 0.939891750 0.008534540 0.101809420 C7 C 1.029943120 -0.225050670 -0.270431280 C8 C 1.060127060 -0.009036220 -0.102618410 H7 H 0.914272630 0.377200210 0.572006090 H8 H 0.772828010 -0.056688350 0.026336130 H9 H 0.984565180 -0.076621760 0.210343070 H10 H 1.084153010 -0.377832600 -0.573738580 H11 H 1.227200630 0.056076590 -0.027017360 H12 H 1.015592630 0.076154290 -0.211136240 #END data_NPL2016_Tm_SULAMD04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0869 _cell_length_b 9.5069 _cell_length_c 9.8968 _cell_angle_alpha 90.0 _cell_angle_beta 112.6473 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252625020 0.748585940 0.303271070 C2 C 0.249937240 0.619712790 0.234750380 C3 C 0.389359720 0.543826530 0.268043470 C4 C 0.534153280 0.594268640 0.372412100 C5 C 0.534564150 0.724052720 0.440071660 C6 C 0.394793770 0.800461400 0.406219100 N1 N -0.052894590 0.740282950 0.304021950 N2 N 0.674597240 0.521037010 0.399338700 O1 O -0.002554290 0.864656890 0.105233100 O2 O 0.108159330 0.962638610 0.365789530 S1 S 0.072187470 0.845590590 0.263239260 H1 H 0.140054990 0.580545590 0.152286300 H2 H 0.388050300 0.445205880 0.212587020 H3 H 0.645375100 0.764790910 0.520004570 H4 H 0.394447590 0.899951370 0.459214530 H5 H -0.015528000 0.715219680 0.411464370 H6 H -0.089487940 0.656724470 0.235930900 H7 H 0.666766350 0.415088510 0.397021030 H8 H 0.770944830 0.554444900 0.485419070 #END data_NPL2016_Tm_SULAMD08 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 14.8582 _cell_length_b 5.722 _cell_length_c 18.5832 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.898615900 0.225377000 0.561269590 O1 O 0.842358630 0.021873690 0.547597710 O2 O 0.994534040 0.227871630 0.544856800 N1 N 0.862281490 0.457272110 0.872758380 N2 N 0.855508000 0.445989760 0.512624980 C1 C 0.871193070 0.403144640 0.800629820 C2 C 0.838608980 0.190625320 0.773221470 C3 C 0.844841120 0.140238130 0.700428630 C4 C 0.883210020 0.302240210 0.653655020 C5 C 0.917987840 0.511726820 0.680237800 C6 C 0.911105330 0.563191760 0.752740620 H1 H 0.846529740 0.321925500 0.905102750 H2 H 0.906302580 0.571635630 0.894191760 H3 H 0.791120690 0.484472390 0.526092900 H4 H 0.896077950 0.588012600 0.511557790 H5 H 0.808479920 0.064401980 0.809487990 H6 H 0.819714660 -0.023262760 0.679158160 H7 H 0.950596530 0.634877850 0.644439840 H8 H 0.937076900 0.727407610 0.773152860 #END data_NPL2016_Tm_SUQFIT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.6873 _cell_length_b 6.7665 _cell_length_c 16.9731 _cell_angle_alpha 90.0 _cell_angle_beta 98.5555 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.071784890 0.260457220 0.030022730 O1 O 0.787178150 -0.471169910 0.149731390 O2 O 1.105650530 0.115266230 0.244951060 C1 C 0.813792970 -0.124329810 0.168172610 C2 C 0.897029520 0.019975420 0.195178330 C3 C 1.031942440 -0.017981060 0.222082960 C4 C 1.076127150 -0.225992120 0.220727820 C5 C 0.995833700 -0.372658840 0.196324390 C6 C 0.859653030 -0.335065940 0.169555550 C7 C 0.680065390 -0.096025480 0.139422850 C8 C 0.625001830 0.078885380 0.118330020 C9 C 0.489972000 0.116777320 0.096985510 C10 C 0.397164330 -0.030369030 0.097355080 C11 C 0.269776620 0.012771340 0.076886200 C12 C 0.233048790 0.205537600 0.055690020 C13 C 0.322159230 0.354702530 0.054731560 C14 C 0.449539650 0.309206710 0.075246780 H1 H 0.868504430 0.173081070 0.198567840 H2 H 1.176048720 -0.249962520 0.240866760 H3 H 1.024687560 -0.526049720 0.195140260 H4 H 0.624625470 -0.230669710 0.135722780 H5 H 0.684668360 0.209093110 0.118600560 H6 H 0.424593450 -0.180326540 0.114130080 H7 H 0.198893080 -0.101193270 0.077371320 H8 H 0.292106310 0.503581670 0.038174330 H9 H 0.519381890 0.425153250 0.074509930 #END data_NPL2016_Tm_SUQFIT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.2399 _cell_length_b 5.8948 _cell_length_c 20.7805 _cell_angle_alpha 81.3439 _cell_angle_beta 93.9015 _cell_angle_gamma 105.0097 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.663969490 0.854892320 0.457702570 O1 O 0.657934830 -0.179702820 0.178387930 O2 O 1.556115110 0.253708010 0.058791980 C1 C 0.864536100 -0.078879110 0.151624740 C2 C 1.033113910 0.151833410 0.170490010 C3 C 1.259618890 0.256606000 0.138581440 C4 C 1.350432010 0.155461820 0.086682160 C5 C 1.182238520 -0.072436060 0.069032480 C6 C 0.956930340 -0.180492850 0.099320220 C7 C 0.931471920 0.240839140 0.222289760 C8 C 1.052518100 0.437740890 0.248654830 C9 C 0.951682250 0.532975550 0.299600270 C10 C 0.717176710 0.415836750 0.332158810 C11 C 0.628950810 0.513444820 0.380278410 C12 C 0.775532350 0.731346380 0.396753990 C13 C 1.008740790 0.851601890 0.365802250 C14 C 1.094971050 0.751489270 0.317708670 H1 H 1.388655780 0.423122570 0.149515950 H2 H 1.253671540 -0.143328550 0.030597660 H3 H 0.829342020 -0.346580210 0.087658320 H4 H 0.741303600 0.133174400 0.239295660 H5 H 1.243232260 0.542482920 0.230653420 H6 H 0.602389160 0.246039790 0.319963010 H7 H 0.448454690 0.422179900 0.405149350 H8 H 1.120542030 1.020324160 0.379251580 H9 H 1.276996490 0.844681880 0.293486080 #END data_NPL2016_Tm_SUQWIK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.2384 _cell_length_b 5.7291 _cell_length_c 17.2193 _cell_angle_alpha 90.0 _cell_angle_beta 105.1748 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.053058720 0.414613960 0.111363370 N1 N 0.089499520 0.782751150 0.064188870 N2 N 0.122379500 1.115633370 0.019900810 C1 C 0.127005100 0.756193570 0.129928270 C2 C 0.128928350 0.581576110 0.186081820 C3 C 0.089368770 0.407508060 0.171372340 C4 C 0.093792770 0.221474730 0.230194730 C5 C 0.132393650 0.209103180 0.295777360 C6 C 0.171613200 0.377669450 0.312170790 C7 C 0.170275420 0.564970640 0.257653750 C8 C 0.209220430 0.726390990 0.276268240 C9 C 0.247579930 0.703345620 0.344845980 C10 C 0.248705160 0.517817040 0.398205630 C11 C 0.210867170 0.357391780 0.381567100 C12 C 0.085451030 0.963745970 0.008662680 C13 C 0.043092840 0.978181320 -0.055493120 C14 C 0.039759970 1.159666410 -0.109787350 C15 C 0.078153270 1.319918560 -0.098831350 C16 C 0.118437010 1.289351330 -0.033073130 H1 H 0.062389700 0.658237820 0.058497640 H2 H 0.155515770 0.886279820 0.136205450 H3 H 0.064401470 0.094278180 0.218314490 H4 H 0.134642930 0.067997020 0.338700390 H5 H 0.209686890 0.873192180 0.236930150 H6 H 0.276937880 0.830992960 0.357213880 H7 H 0.278800360 0.500750300 0.451820630 H8 H 0.210919880 0.212452310 0.422130070 H9 H 0.076912170 1.464073760 -0.139920490 H10 H 0.014121780 0.850150730 -0.061714300 H11 H 0.007568580 1.176321330 -0.160120340 H12 H 0.149188160 1.409665770 -0.022051630 #END data_NPL2016_Tm_SUQWIK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.732 _cell_length_b 18.46 _cell_length_c 25.3174 _cell_angle_alpha 90.0 _cell_angle_beta 91.2746 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.193437830 0.605475430 0.783919040 N1 N -0.091995040 0.566645920 0.709514700 N2 N -0.330878020 0.538315000 0.636586590 C1 C 0.303338100 0.547682430 0.777336190 C2 C 0.516611410 0.533492630 0.807653260 C3 C 0.637909410 0.471373770 0.801804510 C4 C 0.565012840 0.415062110 0.765673750 C5 C 0.695388600 0.350861730 0.761671700 C6 C 0.626169980 0.296105340 0.727588410 C7 C 0.421848820 0.304936650 0.696940230 C8 C 0.290940670 0.367697060 0.700393690 C9 C 0.358944480 0.424714460 0.734315070 C10 C 0.227522690 0.492130050 0.739173580 C11 C 0.040430770 0.507072870 0.705498460 C12 C -0.277884190 0.584459160 0.675532920 C13 C -0.400132390 0.649071690 0.683972730 C14 C -0.584991260 0.665477540 0.649898740 C15 C -0.642519400 0.617700570 0.608936970 C16 C -0.509776350 0.555099840 0.604217570 H1 H -0.034617140 0.600731380 0.739531910 H2 H 0.571683390 0.575400050 0.835147200 H3 H 0.796555940 0.462273790 0.825103230 H4 H 0.852257570 0.344976750 0.786059530 H5 H 0.727716320 0.246820780 0.724787680 H6 H 0.364282300 0.262159700 0.670371200 H7 H 0.132228520 0.371883520 0.676624530 H8 H -0.012680100 0.470850500 0.673865630 H9 H -0.349602210 0.684602840 0.716285010 H10 H -0.683392300 0.714971010 0.655180810 H11 H -0.785688960 0.628605250 0.581505940 H12 H -0.547992470 0.516312900 0.572965220 O2 O 0.382964560 0.075672700 0.545441160 N3 N 0.651918180 0.143091400 0.482082100 N4 N 0.899813510 0.204102030 0.425151310 C17 C 0.276795520 0.133887270 0.552804140 C18 C 0.081160040 0.136137160 0.588308840 C19 C -0.037536760 0.197997540 0.597133640 C20 C 0.020456920 0.265694620 0.572338470 C21 C -0.108558240 0.328598080 0.582966900 C22 C -0.055011470 0.393943750 0.559567350 C23 C 0.131046470 0.397050040 0.524748270 C24 C 0.260022000 0.335695480 0.513776500 C25 C 0.209352100 0.268397400 0.537062410 C26 C 0.340294910 0.202069030 0.526816010 C27 C 0.525782880 0.202248260 0.492850610 C28 C 0.841843250 0.142191730 0.448550380 C29 C 0.961853550 0.076920890 0.441107300 C30 C 1.149889590 0.077211580 0.407694190 C31 C 1.212573810 0.141633180 0.382915910 C32 C 1.081562790 0.203239930 0.393093190 H13 H 0.599901370 0.096792800 0.501288230 H14 H 0.036614070 0.085439600 0.607103260 H15 H -0.183099210 0.197919080 0.623864460 H16 H -0.251965920 0.324900730 0.610084660 H17 H -0.155375880 0.442131400 0.568007520 H18 H 0.175205410 0.447937130 0.506086660 H19 H 0.402320380 0.340571910 0.486620260 H20 H 0.582092400 0.250590760 0.472647570 H21 H 0.907434450 0.028112070 0.461126880 H22 H 1.246756260 0.027769610 0.401008480 H23 H 1.358374700 0.144059760 0.356547250 H24 H 1.123709360 0.254613890 0.374729020 #END data_NPL2016_Tm_SUWMIG02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 4.407 _cell_length_b 12.4084 _cell_length_c 14.7318 _cell_angle_alpha 90.0 _cell_angle_beta 90.8941 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.454842750 0.347705650 0.807880770 O2 O 0.710651100 0.466284460 0.891910130 O3 O 0.175647720 0.234110920 0.725529690 O4 O 1.547147130 -0.347728850 1.191433320 O5 O 1.291892620 -0.466289170 1.107222140 O6 O 1.819809870 -0.234228310 1.275785390 C1 C 0.657943610 0.373179690 0.877412700 C2 C 0.792227940 0.282225650 0.928616590 C3 C 0.987401930 0.302548470 1.000844200 C4 C 1.120280870 0.217409620 1.048958340 C5 C 1.063922080 0.110241560 1.026127260 C6 C 0.863209830 0.087451410 0.951578640 C7 C 1.204906870 0.020294960 1.075774660 C8 C 1.401207030 0.036350090 1.149567110 C9 C 1.538143160 -0.049631400 1.195543730 C10 C 1.480560160 -0.154384090 1.168709690 C11 C 0.370039530 0.244271150 0.782529670 C12 C 0.725768560 0.174840570 0.903447220 C13 C 1.344301780 -0.373186810 1.121820520 C14 C 1.209933980 -0.282195460 1.070702530 C15 C 1.015228350 -0.302516980 0.998358820 C16 C 0.882327830 -0.217385910 0.950251120 C17 C 0.937902810 -0.110226870 0.973281820 C18 C 1.138954110 -0.087436130 1.047746490 C19 C 0.796243780 -0.020291520 0.923801570 C20 C 0.598085780 -0.036388230 0.850460060 C21 C 0.462320300 0.049600580 0.804196930 C22 C 0.525077180 0.154433480 0.829752170 C23 C 1.630155870 -0.244311490 1.217360380 C24 C 1.276945280 -0.174822790 1.095742190 H1 H 1.036079530 0.385329470 1.019070400 H2 H 1.271746190 0.236864440 1.104961370 H3 H 1.452626130 0.117024960 1.172710030 H4 H 1.692568690 -0.035541390 1.252149640 H5 H 0.966734510 -0.385298710 0.980092830 H6 H 0.731499780 -0.236837990 0.894096670 H7 H 0.543835060 -0.117105910 0.828010140 H8 H 0.305825280 0.035478360 0.748105990 #END data_NPL2016_Tm_SUWMIG03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.4669 _cell_length_b 19.7227 _cell_length_c 7.4555 _cell_angle_alpha 90.0 _cell_angle_beta 98.8741 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.805348070 0.691851780 0.660453020 O2 O 1.038050170 0.777055040 0.783534180 O3 O 0.568552020 0.609591100 0.524984260 O4 O 2.195453140 0.308137250 1.338453180 O5 O 1.960274590 0.222919030 1.218327160 O6 O 2.434498970 0.390415680 1.471446660 C1 C 1.015374450 0.716879910 0.768086820 C2 C 1.194601030 0.666586220 0.856436360 C3 C 1.404569200 0.688405680 0.968724450 C4 C 1.575672220 0.641506770 1.053584900 C5 C 1.542305120 0.571920240 1.028845470 C6 C 1.325988310 0.548269640 0.913858990 C7 C 1.721533450 0.522289300 1.117130550 C8 C 1.937409820 0.541648280 1.230020430 C9 C 2.107227070 0.494113620 1.313259880 C10 C 2.064228580 0.425623960 1.285716360 C11 C 0.754227840 0.623885860 0.625038370 C12 C 1.151952250 0.596496250 0.827922360 C13 C 1.984002170 0.283100950 1.232555930 C14 C 1.805086950 0.333421520 1.143965600 C15 C 1.595690450 0.311613800 1.031011090 C16 C 1.424773010 0.358515830 0.945952060 C17 C 1.457888360 0.428095700 0.971016710 C18 C 1.674008450 0.451740540 1.086229150 C19 C 1.278654500 0.477723890 0.882746510 C20 C 1.063022870 0.458358580 0.769585300 C21 C 0.893230350 0.505885970 0.686299860 C22 C 0.935620650 0.574365540 0.714555780 C23 C 2.247077720 0.376108030 1.373406000 C24 C 1.847923370 0.403507960 1.172301580 H1 H 1.433775220 0.742296940 0.989415750 H2 H 1.737260350 0.660733480 1.140482210 H3 H 2.274413740 0.510120240 1.400068940 H4 H 1.978253420 0.594708980 1.255156140 H5 H 1.566599940 0.257725390 1.010180210 H6 H 1.263460640 0.339295290 0.858734790 H7 H 0.726558320 0.489885110 0.598880640 H8 H 1.022550040 0.405302380 0.744042170 #END data_NPL2016_Tm_TALJIZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.9029 _cell_length_b 12.7416 _cell_length_c 5.9346 _cell_angle_alpha 90.0 _cell_angle_beta 101.1546 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.095327930 0.826860060 0.326625630 N1 N 0.508896950 1.210334260 0.912895370 C1 C 0.276384980 1.079115830 0.581526280 C2 C 0.204215370 1.044626460 0.698122610 C3 C 0.142908020 0.960859590 0.616981680 C4 C 0.153451580 0.909313550 0.415917130 C5 C 0.225637530 0.942089900 0.297697000 C6 C 0.285737030 1.026182060 0.380282720 C7 C 0.344730010 1.167677530 0.673824680 C8 C 0.440420000 1.126860140 0.821739780 C9 C 0.553221200 1.259396140 0.736259330 C10 C 0.584171760 1.172014440 1.100256700 H1 H 0.060197810 0.801316800 0.440175890 H2 H 0.195132890 1.084249810 0.854492680 H3 H 0.086445220 0.936121670 0.708972240 H4 H 0.233136780 0.901194980 0.142060040 H5 H 0.341343280 1.051314400 0.286362890 H6 H 0.360943050 1.213641530 0.530188510 H7 H 0.310006130 1.220937310 0.778414680 H8 H 0.474467390 1.069323390 0.721259850 H9 H 0.596547940 1.203408830 0.653708430 H10 H 0.601977000 1.322588810 0.812327350 H11 H 0.497203570 1.293903090 0.602695710 H12 H 0.633038720 1.236375150 1.169176490 H13 H 0.550266330 1.141638030 1.238371170 H14 H 0.629562780 1.108854300 1.046600790 H15 H 0.421981170 1.083839840 0.967111150 #END data_NPL2016_Tm_TALJIZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.1265 _cell_length_b 17.7418 _cell_length_c 6.3241 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.374161500 0.372893860 0.326573890 N1 N -0.444406850 0.364127400 -0.042008230 C1 C -0.072799170 0.405250740 0.213079580 C2 C -0.021025960 0.374660000 0.402556320 C3 C 0.127687490 0.363652700 0.438462050 C4 C 0.228764680 0.383293340 0.282691210 C5 C 0.179566510 0.414351820 0.092781660 C6 C 0.030285290 0.424656280 0.059122300 C7 C -0.234667520 0.414392110 0.171870210 C8 C -0.295479920 0.350479650 0.033292230 C9 C -0.451572880 0.425875830 -0.193456780 C10 C -0.506263290 0.295488690 -0.131611390 H1 H 0.430034480 0.378886470 0.198631330 H2 H -0.098779570 0.359153620 0.524840000 H3 H 0.167362100 0.340021280 0.585594360 H4 H 0.257940870 0.430693660 -0.028041210 H5 H -0.006421980 0.448824910 -0.089326500 H6 H -0.295901800 0.416158360 0.320264170 H7 H -0.252879190 0.468445600 0.093238530 H8 H -0.219808410 0.341185220 -0.101138470 H9 H -0.295437600 0.298373190 0.125645250 H10 H -0.430964590 0.479853400 -0.116369780 H11 H -0.561874450 0.428650600 -0.259923710 H12 H -0.373275920 0.419197770 -0.325762220 H13 H -0.509199210 0.251305870 -0.011356410 H14 H -0.618667410 0.305947280 -0.183227640 H15 H -0.443575660 0.274071740 -0.268814020 #END data_NPL2016_Tm_TAPZIT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.4156 _cell_length_b 17.3572 _cell_length_c 15.8129 _cell_angle_alpha 90.0 _cell_angle_beta 125.2094 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.498237600 0.256870170 0.626387690 O2 O 0.018474340 0.286543120 0.646724330 C1 C 0.329448990 0.247155510 0.590823650 C2 C 0.261526520 0.273783810 0.640998440 C3 C 0.079877370 0.262228140 0.601430240 C4 C -0.027864980 0.218627880 0.502097490 C5 C -0.201393130 0.204962250 0.459248770 C6 C -0.305287410 0.164020390 0.365851430 C7 C -0.234863430 0.136914370 0.315718390 C8 C -0.057515420 0.149693400 0.357042880 C9 C 0.019023920 0.122586430 0.307317440 C10 C 0.191537680 0.136073560 0.349459610 C11 C 0.295418990 0.177153040 0.442992840 C12 C 0.225684610 0.204443840 0.493879280 C13 C 0.047144410 0.191186370 0.451664900 H1 H 0.554026350 0.289110270 0.687099370 H2 H 0.340439080 0.305130050 0.713371800 H3 H -0.254440120 0.226733990 0.499821660 H4 H -0.441128550 0.153889710 0.333485260 H5 H -0.314496680 0.105317000 0.243657070 H6 H -0.061055780 0.090992050 0.235300640 H7 H 0.248853210 0.115180390 0.310919190 H8 H 0.431087670 0.187697950 0.475814350 O3 O 0.203740320 0.350906420 0.838565780 O4 O -0.341296840 0.356935200 0.790819020 C14 C 0.095928250 0.371843760 0.865401530 C15 C -0.074249790 0.351832790 0.810258950 C16 C -0.187285580 0.374895340 0.840913530 C17 C -0.104340370 0.421818940 0.937532860 C18 C -0.202147320 0.445995290 0.972244090 C19 C -0.126829160 0.490176880 1.063005780 C20 C 0.046304380 0.509975100 1.118667920 C21 C 0.151131720 0.486352810 1.085733940 C22 C 0.329839790 0.505794970 1.141259210 C23 C 0.427848880 0.481989720 1.107093900 C24 C 0.352172330 0.437765350 1.016118210 C25 C 0.178437010 0.417579300 0.959875000 C26 C 0.074206090 0.441607960 0.993757860 H9 H 0.137255900 0.323509980 0.773719230 H10 H -0.133855160 0.317542900 0.740290730 H11 H -0.338107750 0.429846920 0.927417520 H12 H -0.205712880 0.508585410 1.088966900 H13 H 0.104957880 0.544047090 1.188713590 H14 H 0.387972810 0.539854050 1.211271020 H15 H 0.564214450 0.497127130 1.149982820 H16 H 0.429797300 0.419205670 0.989490400 O5 O 0.458891380 0.132648330 0.837781350 O6 O -0.015119880 0.161250860 0.863779400 C27 C 0.291279320 0.121927930 0.804254390 C28 C 0.225030590 0.149126540 0.855107180 C29 C 0.044919250 0.136230650 0.818037990 C30 C -0.062833280 0.090184300 0.720866610 C31 C -0.234834960 0.074992840 0.680575670 C32 C -0.338666240 0.031699100 0.589280140 C33 C -0.269714400 0.003777310 0.538677630 C34 C -0.093968770 0.018069650 0.577403500 C35 C -0.018988930 -0.009792190 0.527102690 C36 C 0.151939010 0.005275950 0.566642420 C37 C 0.255721480 0.048754390 0.658033750 C38 C 0.187531330 0.076782700 0.709454890 C39 C 0.010637050 0.061937470 0.669906790 H17 H 0.512040690 0.169137600 0.894015700 H18 H 0.304162120 0.182004210 0.926131080 H19 H -0.286730480 0.097433510 0.721483490 H20 H -0.473291980 0.020394850 0.558908700 H21 H -0.349311100 -0.029630630 0.468227580 H22 H -0.099006550 -0.043216890 0.456720580 H23 H 0.208052220 -0.016188920 0.527663160 H24 H 0.390099350 0.060589530 0.688774320 O7 O 0.168395210 0.230316040 0.053202540 O8 O -0.378233280 0.228584490 0.003606600 C40 C 0.059273820 0.248584290 0.080135260 C41 C -0.110345100 0.227548190 0.023861130 C42 C -0.224563630 0.247228520 0.054916880 C43 C -0.143112440 0.291301600 0.153686160 C44 C -0.241976710 0.312015850 0.189040860 C45 C -0.168020560 0.353417280 0.281862440 C46 C 0.004810610 0.373916760 0.338934530 C47 C 0.110681830 0.353815300 0.305397960 C48 C 0.289085300 0.374111240 0.362301960 C49 C 0.388063880 0.353852370 0.327421820 C50 C 0.313709720 0.312474200 0.234331290 C51 C 0.140371920 0.291470000 0.176771990 C52 C 0.035141570 0.311867800 0.211343060 H25 H 0.100409510 0.209591630 -0.016014990 H26 H -0.168603140 0.194956790 -0.047373440 H27 H -0.377672350 0.295361850 0.143089580 H28 H -0.247714680 0.369124230 0.308301040 H29 H 0.062408630 0.405863150 0.410564560 H30 H 0.346185660 0.406005650 0.433920890 H31 H 0.524166310 0.369650760 0.371351770 H32 H 0.392018990 0.296773770 0.207075980 #END data_NPL2016_Tm_TAPZIT02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.408 _cell_length_b 16.1361 _cell_length_c 13.1827 _cell_angle_alpha 90.0 _cell_angle_beta 90.9574 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.346549740 0.711666800 0.089284270 O2 O -0.152450510 0.688259690 0.122767310 C1 C 0.240447830 0.668760240 0.100592310 C2 C 0.098213940 0.704129090 0.105258220 C3 C -0.019158050 0.656701300 0.117600470 C4 C -0.011404400 0.566796860 0.127631850 C5 C -0.131323400 0.518599410 0.140368060 C6 C -0.120029560 0.431877620 0.149824760 C7 C 0.010548810 0.393878300 0.146425090 C8 C 0.136112140 0.441100530 0.133363070 C9 C 0.272333600 0.403976840 0.129410440 C10 C 0.392180390 0.451560940 0.116602820 C11 C 0.380731130 0.538118730 0.107230490 C12 C 0.249834100 0.576698210 0.110691600 C13 C 0.125112340 0.528797010 0.123846910 H1 H 0.090928880 0.771006730 0.098379060 H2 H -0.148295240 0.747092970 0.110481380 H3 H -0.234343890 0.548219330 0.143007380 H4 H -0.215336140 0.395303380 0.159790200 H5 H 0.019314760 0.327123750 0.153666700 H6 H 0.280649250 0.337195020 0.136656350 H7 H 0.495811680 0.422451370 0.113692510 H8 H 0.473750540 0.576612920 0.097105640 O3 O 0.152054890 0.353415690 0.408330930 O4 O 0.649726170 0.377622030 0.367474760 C14 C 0.257658820 0.396558210 0.396132060 C15 C 0.399744190 0.361371870 0.388639980 C16 C 0.516644020 0.409080620 0.375773000 C17 C 0.508339960 0.499053340 0.367033850 C18 C 0.627740610 0.547517830 0.353434620 C19 C 0.615940170 0.634297870 0.345199920 C20 C 0.485394100 0.672103980 0.350785710 C21 C 0.360377540 0.624617750 0.364932340 C22 C 0.224230800 0.661539630 0.371280340 C23 C 0.104936220 0.613701390 0.385160630 C24 C 0.116888500 0.527084620 0.393254580 C25 C 0.247731120 0.488691820 0.387439520 C26 C 0.371878620 0.536855670 0.373135110 H9 H 0.407317590 0.294412970 0.393922960 H10 H 0.647320390 0.319717400 0.385346080 H11 H 0.730741160 0.518045910 0.349164250 H12 H 0.710833510 0.671077020 0.334467080 H13 H 0.476242870 0.738904940 0.344515130 H14 H 0.215525230 0.728371670 0.365031120 H15 H 0.001358430 0.642660630 0.389912580 H16 H 0.024309350 0.488392560 0.404192560 #END data_NPL2016_Tm_TAZPEN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 6.9163 _cell_length_b 5.0155 _cell_length_c 16.2753 _cell_angle_alpha 90.0 _cell_angle_beta 105.487 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179619260 0.789465200 0.055665270 C2 C 0.368551920 0.670026530 0.078295790 C3 C 0.401197720 0.479692270 0.141877890 C4 C 0.249009050 0.411078500 0.181615930 C5 C 0.062091140 0.529121740 0.159274540 C6 C 0.023781920 0.724150630 0.094613540 C7 C -0.179503950 1.210711030 -0.055714040 C8 C -0.368655850 1.329742020 -0.078211350 C9 C -0.401012790 1.519991530 -0.141843310 C10 C -0.248959620 1.588748790 -0.181625440 C11 C -0.061986690 1.470930250 -0.159331300 C12 C -0.023666620 1.275991120 -0.094661380 N1 N 0.096437310 0.980925620 -0.003151730 N2 N -0.146190940 0.867762990 0.061524040 N3 N -0.096254130 1.019263620 0.003114890 N4 N 0.146329020 1.132419860 -0.061571750 H1 H 0.482434490 0.725625640 0.047064550 H2 H 0.545382340 0.380983860 0.161803470 H3 H 0.281111000 0.260687200 0.231211020 H4 H -0.053590370 0.475984200 0.189824120 H5 H -0.482462270 1.274081730 -0.046959480 H6 H -0.545187310 1.618747080 -0.161817510 H7 H -0.281284740 1.739113640 -0.231226160 H8 H 0.053640130 1.524125320 -0.189903400 #END data_NPL2016_Tm_TAZPEN10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 12.4505 _cell_length_b 5.7246 _cell_length_c 15.2288 _cell_angle_alpha 90.0 _cell_angle_beta 98.8994 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227913150 0.484489390 0.062969140 C2 C 0.164729740 0.650127550 0.098654550 C3 C 0.219987840 0.813315460 0.155398490 C4 C 0.334956130 0.810625170 0.175765190 C5 C 0.397436820 0.646801490 0.140476570 C6 C 0.343714450 0.477721860 0.082319450 C7 C 0.272110060 0.015410480 -0.062923360 C8 C 0.335428250 -0.150072980 -0.098577610 C9 C 0.280077920 -0.313113740 -0.155356670 C10 C 0.165119360 -0.310500280 -0.175750520 C11 C 0.102592950 -0.146796290 -0.140458140 C12 C 0.156311180 0.022206680 -0.082278050 N1 N 0.201603990 0.301351250 0.005821810 N2 N 0.386360640 0.299941400 0.039377790 N3 N 0.298406800 0.198534200 -0.005756300 N4 N 0.113658240 0.199961250 -0.039326670 H1 H 0.077045360 0.648785190 0.082153980 H2 H 0.174829540 0.945830070 0.184932390 H3 H 0.374842890 0.942029290 0.220615040 H4 H 0.485211580 0.645510050 0.156242360 H5 H 0.423105760 -0.148700570 -0.082063210 H6 H 0.325212070 -0.445612800 -0.184928820 H7 H 0.125287890 -0.441897900 -0.220631480 H8 H 0.014819350 -0.145528880 -0.156239200 #END data_NPL2016_Tm_TCLOBQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.4289 _cell_length_b 8.3176 _cell_length_c 6.4491 _cell_angle_alpha 89.2639 _cell_angle_beta 91.4339 _cell_angle_gamma 90.9552 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.469672610 0.706376700 0.407924370 Cl2 Cl 0.356237410 1.032123510 0.197971610 Cl3 Cl 0.032161850 0.704946570 -0.409130960 Cl4 Cl 0.143188680 1.031518830 -0.199965000 C1 C 0.351104450 0.710405580 0.186506220 C2 C 0.301284650 0.848462940 0.094271440 C3 C 0.305026500 0.552012240 0.099633520 C4 C 0.150700440 0.709788680 -0.187714510 C5 C 0.199450810 0.848233890 -0.095905720 C6 C 0.197927980 0.551691500 -0.100428040 O1 O 0.345884070 0.426015730 0.175340280 O2 O 0.157966610 0.425445270 -0.175837550 #END data_NPL2016_Tm_TCLOBQ02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.9765 _cell_length_b 16.5831 _cell_length_c 9.0589 _cell_angle_alpha 90.0 _cell_angle_beta 93.6188 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.906842460 0.729376900 0.819901650 C2 C 1.101550860 0.718822590 0.715421400 C3 C 1.162270950 0.635510310 0.675063990 C4 C 1.051412760 0.571453810 0.727741870 C5 C 0.866186140 0.581418690 0.827129680 C6 C 0.797773020 0.655090030 0.870638540 O1 O 0.852741270 0.796147100 0.855150690 O2 O 1.194489440 0.777701830 0.671747410 Cl1 Cl 1.378556200 0.626230670 0.559238420 Cl2 Cl 1.124367850 0.474640180 0.679565860 Cl3 Cl 0.736825000 0.495459520 0.887512080 Cl4 Cl 0.582823670 0.668844170 0.986187990 #END data_NPL2016_Tm_TEBGAI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.9081 _cell_length_b 6.102 _cell_length_c 13.6568 _cell_angle_alpha 90.0 _cell_angle_beta 106.5645 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.276896650 0.618214950 0.833537860 N2 N 0.262731760 0.367135820 1.069732410 N3 N 0.724141550 -0.617890580 1.166833780 N4 N 0.736726820 -0.367258560 0.930193210 C1 C 0.236278520 0.585747310 0.918111210 C2 C 0.138266650 0.721201810 0.944583940 C3 C 0.081140600 0.895617230 0.881012060 C4 C 0.123211510 0.929976580 0.793295830 C5 C 0.221348170 0.786389130 0.773275180 C6 C 0.299567200 0.395848640 0.983454530 C7 C 0.392081990 0.255626620 0.953765660 C8 C 0.450676030 0.076590440 1.014823770 C9 C 0.411423020 0.048589620 1.104828920 C10 C 0.318558940 0.196528810 1.128200390 C11 C 0.764027860 -0.585498110 1.081962210 C12 C 0.861425690 -0.721204240 1.054880890 C13 C 0.918581360 -0.896080010 1.118132180 C14 C 0.877264800 -0.930436380 1.206168760 C15 C 0.779809900 -0.786423150 1.226822900 C16 C 0.700505860 -0.395537360 1.016741840 C17 C 0.608356790 -0.255019390 1.046681210 C18 C 0.549346980 -0.076352850 0.985496050 C19 C 0.587955280 -0.048865260 0.895202110 C20 C 0.680616660 -0.196901340 0.871663750 H1 H 0.109821410 0.686421130 1.013731590 H2 H 0.004898070 1.003184720 0.899571730 H3 H 0.081403670 1.064011370 0.741560770 H4 H 0.256966070 0.807373500 0.705640680 H5 H 0.415194970 0.292629090 0.882978300 H6 H 0.451471540 -0.085507850 1.156679760 H7 H 0.287427540 0.176385290 1.197754420 H8 H 0.889276820 -0.686370170 0.985511170 H9 H 0.994294920 -1.003980340 1.099107090 H10 H 0.919146180 -1.064806040 1.257675400 H11 H 0.744836470 -0.807376280 1.294738430 H12 H 0.585779060 -0.291527110 1.117711730 H13 H 0.547475780 0.084818080 0.843208360 H14 H 0.711269790 -0.177133840 0.801897340 #END data_NPL2016_Tm_TEBGAI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 7.304 _cell_length_b 11.6942 _cell_length_c 9.6124 _cell_angle_alpha 90.0 _cell_angle_beta 90.8381 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.487692010 0.747093800 0.489410180 N2 N 0.385003650 0.992851970 0.274963000 N3 N -0.485197680 1.254412890 0.512096470 N4 N -0.384219850 1.006585010 0.723324810 C1 C 0.512383260 0.828093570 0.392618390 C2 C 0.668837800 0.832466940 0.310557190 C3 C 0.803117620 0.749746950 0.329831460 C4 C 0.777732120 0.665415030 0.429901850 C5 C 0.617568690 0.668148040 0.506685760 C6 C 0.365678230 0.915564070 0.376714850 C7 C 0.217202700 0.915768710 0.466520540 C8 C 0.080432920 0.998555540 0.452293720 C9 C 0.102086040 1.078661870 0.345357770 C10 C 0.254654230 1.071914650 0.261065930 C11 C -0.510967280 1.172105530 0.607050160 C12 C -0.668420720 1.166439970 0.687904690 C13 C -0.802486220 1.249421520 0.669522980 C14 C -0.775965100 1.335176300 0.571430150 C15 C -0.614943030 1.333557340 0.495628670 C16 C -0.364496920 1.084399120 0.622210300 C17 C -0.216045740 1.084385370 0.532372660 C18 C -0.079609920 1.001316460 0.546053920 C19 C -0.101683090 0.920687530 0.652353470 C20 C -0.254252590 0.927229810 0.736647970 H1 H 0.680712980 0.899936430 0.234385530 H2 H 0.925837760 0.751045790 0.267793320 H3 H 0.878890710 0.599229010 0.448424200 H4 H 0.592460830 0.603955010 0.585827340 H5 H 0.214063880 0.850001710 0.545183460 H6 H 0.003048440 1.145797500 0.326646330 H7 H 0.272818720 1.133575740 0.177909130 H8 H -0.681105530 1.097903130 0.762563030 H9 H -0.925948100 1.247214420 0.730679010 H10 H -0.876928330 1.401608780 0.553662090 H11 H -0.588990990 1.398856760 0.418002650 H12 H -0.212456450 1.150628130 0.454311780 H13 H -0.003031770 0.853233690 0.670491410 H14 H -0.272754870 0.865148640 0.819295820 #END data_NPL2016_Tm_TEHMEY # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.2355 _cell_length_b 5.0507 _cell_length_c 10.8044 _cell_angle_alpha 90.0 _cell_angle_beta 119.9166 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.603450600 0.765752360 0.590888690 O1 O 0.984472190 0.808850520 1.086051120 O2 O 0.922288930 0.423345290 1.003125430 N1 N 0.739083730 0.248233000 1.101575490 C1 C 0.808420130 0.376989880 1.169399730 C2 C 0.810683360 0.567673450 1.081305630 C3 C 0.738833420 0.556144290 0.950557210 C4 C 0.707855060 0.697282260 0.821730920 C5 C 0.635016960 0.632506120 0.716709950 C6 C 0.591309090 0.434608550 0.732456080 C7 C 0.621220930 0.292395490 0.858943670 C8 C 0.694869130 0.354267370 0.966877270 C9 C 0.876116450 0.743809000 1.111103310 C10 C 0.928046390 0.633690120 1.059404400 H1 H 0.722870410 0.103213620 1.144432320 H2 H 0.851431000 0.321608910 1.276081260 H3 H 0.739079640 0.851077110 0.802946840 H4 H 0.534551190 0.395721690 0.644642310 H5 H 0.588089380 0.138172000 0.872365840 H6 H 1.015204140 0.732672400 1.049392070 H7 H 0.856640080 0.938699730 1.061922490 H8 H 0.911929250 0.782116530 1.225553330 #END data_NPL2016_Tm_TEHMEY01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.0678 _cell_length_b 4.6407 _cell_length_c 24.0892 _cell_angle_alpha 90.0 _cell_angle_beta 109.7156 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.845860380 0.017585540 0.702832530 O1 O 1.096551270 0.716541300 0.693584540 O2 O 1.189253120 0.392816810 0.693907730 N1 N 1.038724080 0.758011090 0.862597870 C1 C 1.107507480 0.719417020 0.850525960 C2 C 1.096122670 0.519737680 0.806512720 C3 C 1.015384240 0.430393720 0.789673400 C4 C 0.969425830 0.236046620 0.747462830 C5 C 0.891890740 0.204097190 0.743256310 C6 C 0.857474830 0.355272090 0.778583240 C7 C 0.902105680 0.548726760 0.820462590 C8 C 0.980781060 0.584654200 0.825600480 C9 C 1.155128850 0.416129670 0.780267050 C10 C 1.141808220 0.530783220 0.718547790 H1 H 1.178563110 0.470853480 0.654704370 H2 H 1.030839040 0.902790310 0.891127480 H3 H 1.159872640 0.838217340 0.874489240 H4 H 0.992610430 0.115073550 0.718574650 H5 H 0.796074230 0.318192620 0.772389220 H6 H 0.876150670 0.667474900 0.848016980 H7 H 1.155974470 0.180627090 0.777884710 H8 H 1.214744720 0.478849280 0.807454230 F2 F 0.436782310 0.722984980 0.531450660 O3 O 0.167584600 0.621849760 0.585435860 O4 O 0.084915040 0.977451760 0.589079950 N2 N 0.138719850 0.448830150 0.391903990 C11 C 0.096070480 0.614755330 0.417888610 C12 C 0.146194560 0.766774990 0.464187950 C13 C 0.224645000 0.689286420 0.467703400 C14 C 0.299455380 0.768646040 0.505761000 C15 C 0.363534370 0.650275650 0.495457010 C16 C 0.357380500 0.455873160 0.449647330 C17 C 0.283814720 0.373288570 0.411934610 C18 C 0.218003860 0.490723720 0.421401350 C19 C 0.123638860 0.965298620 0.504566710 C20 C 0.129248010 0.829282370 0.563222490 H9 H 0.090447000 0.884210250 0.626226380 H10 H 0.115839950 0.321683520 0.356457850 H11 H 0.032648190 0.612817330 0.401092110 H12 H 0.307753600 0.913833000 0.542515310 H13 H 0.410697050 0.372176150 0.444680230 H14 H 0.278215760 0.221909020 0.376495920 H15 H 0.063909510 1.047022830 0.484131340 H16 H 0.161760340 1.155877250 0.514885310 #END data_NPL2016_Tm_TEKQAB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4688 _cell_length_b 11.0883 _cell_length_c 12.3589 _cell_angle_alpha 83.4783 _cell_angle_beta 79.3705 _cell_angle_gamma 79.7154 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.899126360 0.352192290 0.852704220 O2 O 1.135293220 0.022927270 0.647490710 N1 N 1.037169730 0.209064200 0.726460840 C1 C 0.934329300 0.248306360 0.826081460 C2 C 0.879360120 0.133504950 0.890792170 C3 C 0.947855280 0.037841390 0.831049940 C4 C 1.053499550 0.082196130 0.722478300 H1 H 1.096362340 0.265712760 0.666167540 H2 H 0.796993810 0.135914920 0.972321860 H3 H 0.935946240 -0.058054260 0.851205890 O3 O 0.615166930 0.100712970 0.654762830 O4 O 0.404088530 -0.228697430 0.866167450 N2 N 0.497058910 -0.045157410 0.785705900 C5 C 0.582596730 -0.001969900 0.681953150 C6 C 0.623044930 -0.110676710 0.613700480 C7 C 0.562075830 -0.206514470 0.675262240 C8 C 0.476162750 -0.168184020 0.788670850 H4 H 0.445356040 0.008686110 0.848315990 H5 H 0.691509600 -0.104613200 0.528768060 H6 H 0.567708010 -0.298910220 0.653573640 O5 O 0.177767140 0.404293520 0.576537110 O6 O -0.052203590 0.735965390 0.779617280 N3 N 0.035532180 0.549918340 0.699659280 C9 C 0.145674230 0.508284110 0.602829720 C10 C 0.213429960 0.620665420 0.540709210 C11 C 0.146254310 0.717096400 0.599684170 C12 C 0.029491880 0.675630410 0.705321490 H7 H -0.024988120 0.494147200 0.760205970 H8 H 0.302005250 0.616327070 0.461156730 H9 H 0.165931240 0.811818830 0.580780020 O7 O 0.345340940 0.146673650 0.935710030 O8 O 0.537939400 0.477130690 0.716431720 N4 N 0.463343200 0.291062160 0.803132990 C13 C 0.368825280 0.250630020 0.905266250 C14 C 0.304937000 0.364262720 0.966815750 C15 C 0.360931220 0.460284030 0.903012560 C16 C 0.466075180 0.417340020 0.794541350 H10 H 0.524103330 0.234570680 0.743773660 H11 H 0.226611730 0.360937680 1.049482020 H12 H 0.340150360 0.555605310 0.920122550 #END data_NPL2016_Tm_TEKQAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.3466 _cell_length_b 12.8869 _cell_length_c 7.7024 _cell_angle_alpha 90.0 _cell_angle_beta 101.2642 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204469210 0.513061550 0.699493730 C2 C 0.160734140 0.624838630 0.667945200 C3 C 0.372644610 0.617030990 0.880423480 C4 C 0.257693520 0.684747900 0.772072990 N1 N 0.332583560 0.515740130 0.827773900 O1 O 0.143876100 0.436764260 0.630817820 O2 O 0.477179550 0.642813840 0.989510930 H1 H 0.064332590 0.646730990 0.573327510 H2 H 0.260928990 0.768214600 0.784563250 H3 H 0.387689920 0.452099380 0.879507880 #END data_NPL2016_Tm_TELYAK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.1093 _cell_length_b 9.7423 _cell_length_c 12.8841 _cell_angle_alpha 84.2338 _cell_angle_beta 75.3123 _cell_angle_gamma 79.0599 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.337226440 0.065951070 0.433220280 O2 O 0.219051890 -0.150466180 0.550549340 O3 O -0.092037580 0.143892250 0.835203170 C1 C 0.240763700 0.091620660 0.524310990 C2 C 0.167549720 -0.027654680 0.596109640 C3 C 0.058244830 -0.010016510 0.697465480 C4 C 0.006536900 0.127403810 0.743406370 C5 C 0.032845140 0.381363820 0.714634940 C6 C 0.098798660 0.494966070 0.650894860 C7 C 0.211096830 0.477206810 0.545769560 C8 C 0.257724250 0.345485120 0.504142760 C9 C 0.191850380 0.231360870 0.567912560 C10 C 0.078802990 0.249020790 0.673704910 H1 H 0.294315130 -0.133776600 0.477234330 H2 H 0.005607630 -0.096994900 0.748293510 H3 H -0.054467740 0.392721770 0.796343120 H4 H 0.062632460 0.597796990 0.683165680 H5 H 0.261956720 0.566032510 0.496580620 H6 H 0.344542100 0.328739990 0.422883030 O4 O 0.823446540 0.817455470 0.929314020 O5 O 0.698106690 1.039885760 1.041552920 O6 O 0.397874210 0.760622260 1.333180380 C11 C 0.728159320 0.796298280 1.021037260 C12 C 0.650999680 0.919394370 1.090019980 C13 C 0.542453880 0.907376680 1.191783530 C14 C 0.495678810 0.772141920 1.240987400 C15 C 0.530783550 0.515982750 1.218242550 C16 C 0.600557820 0.398686720 1.157196080 C17 C 0.711997180 0.410889320 1.051641320 C18 C 0.753924640 0.540734790 1.006884770 C19 C 0.684211570 0.658532900 1.067950310 C20 C 0.572024360 0.646471240 1.174171100 H7 H 0.773600260 1.019971250 0.968582400 H8 H 0.486884550 0.997294310 1.240544460 H9 H 0.444044660 0.508974180 1.300223930 H10 H 0.568064440 0.297308350 1.191909050 H11 H 0.765845640 0.319210110 1.004560790 H12 H 0.839966640 0.553215710 0.925223190 #END data_NPL2016_Tm_TELYAK02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 16.7664 _cell_length_b 4.0641 _cell_length_c 12.4642 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.817634130 0.177686970 0.429872620 O2 O 0.708362750 0.390578280 0.297175490 O3 O 0.853537780 -0.070577620 0.011186930 C1 C 0.908604020 -0.126058090 0.185369110 C2 C 0.975309500 -0.294734870 0.148113420 C3 C 1.033566650 -0.399942990 0.219929560 C4 C 1.025575040 -0.337498110 0.329517570 C5 C 0.959158770 -0.169425410 0.367521550 C6 C 0.900659760 -0.063428240 0.295665020 C7 C 0.830155700 0.114453780 0.335440640 C8 C 0.769200130 0.223828050 0.255029440 C9 C 0.777133900 0.163290350 0.149197350 C10 C 0.846208560 -0.014235180 0.106903880 H1 H 0.714322700 0.385957950 0.374924660 H2 H 0.980232090 -0.340570620 0.062819360 H3 H 1.085410560 -0.531106000 0.190498830 H4 H 1.071112980 -0.419968540 0.385005320 H5 H 0.951454660 -0.117885680 0.452108350 H6 H 0.732758410 0.244811910 0.092001700 #END data_NPL2016_Tm_TELYAK03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.8268 _cell_length_b 13.0901 _cell_length_c 20.4775 _cell_angle_alpha 90.0 _cell_angle_beta 97.9891 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779087970 0.393601300 0.421682270 C2 C 0.916664740 0.438442270 0.422697220 C3 C 1.035429200 0.367181480 0.420812000 C4 C 1.019432220 0.264889490 0.417993630 C5 C 0.884143560 0.217679800 0.416566510 C6 C 0.762974160 0.287020240 0.418683220 C7 C 0.632660510 0.244916390 0.417601910 C8 C 0.519488310 0.308262740 0.419540490 C9 C 0.535694440 0.414162470 0.422533510 C10 C 0.665392250 0.456959240 0.423576930 O1 O 0.869044810 0.125120720 0.413820410 O2 O 1.156599160 0.413863350 0.423387950 O3 O 0.940837600 0.530130630 0.424671360 H1 H 1.106205730 0.214318340 0.416833060 H2 H 0.622512450 0.162610310 0.415241490 H3 H 0.418235390 0.275078300 0.418714440 H4 H 0.447236680 0.463054470 0.424037220 H5 H 0.680843510 0.538842050 0.425845530 H6 H 1.138713250 0.487164480 0.422335610 C11 C 0.292798890 0.454717380 0.251148220 C12 C 0.158075640 0.405981460 0.251818250 C13 C 0.034911770 0.473837850 0.250646560 C14 C 0.044415520 0.576546840 0.248949910 C15 C 0.176574020 0.627596820 0.248144490 C16 C 0.302125650 0.561721200 0.249360610 C17 C 0.429712010 0.607518190 0.248694340 C18 C 0.546891500 0.547409220 0.249809710 C19 C 0.537433010 0.441083470 0.251589010 C20 C 0.410486400 0.394615400 0.252250560 O4 O 0.185729000 0.720561870 0.246557140 O5 O -0.082740430 0.423674000 0.251807170 O6 O 0.139521430 0.313661570 0.253165160 H7 H -0.045413760 0.624617120 0.248175930 H8 H 0.434603380 0.690087830 0.247303510 H9 H 0.646004090 0.583461210 0.249292160 H10 H 0.628986280 0.394721990 0.252453470 H11 H 0.400236800 0.312322190 0.253612050 H12 H -0.061454720 0.350908090 0.252097000 C21 C 0.650639000 0.391659010 0.083519190 C22 C 0.787012320 0.438523150 0.084519760 C23 C 0.909064500 0.369028020 0.088253050 C24 C 0.897098300 0.266516270 0.090621370 C25 C 0.763199980 0.217303450 0.089639750 C26 C 0.638742110 0.284852620 0.085981230 C27 C 0.509584640 0.240828760 0.084997870 C28 C 0.393393530 0.302500460 0.081611390 C29 C 0.405412190 0.408630780 0.079171330 C30 C 0.533928050 0.453330390 0.080114280 O7 O 0.751784870 0.124517750 0.091718050 O8 O 1.028539710 0.417570770 0.089282050 O9 O 0.807738740 0.530518360 0.082458360 H13 H 0.986173920 0.217255430 0.093346820 H14 H 0.502712840 0.158376600 0.086922820 H15 H 0.293052630 0.267827880 0.080865930 H16 H 0.314616320 0.456214570 0.076539680 H17 H 0.546161290 0.535429730 0.078265280 H18 H 1.008644880 0.490528020 0.086399430 #END data_NPL2016_Tm_TEMBES # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3221 _cell_length_b 37.7546 _cell_length_c 7.285 _cell_angle_alpha 90.0 _cell_angle_beta 109.4168 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.094392640 0.604265280 0.971588400 O2 O 0.339693610 0.655493790 0.965574320 O3 O 0.517875970 0.553526480 0.989157760 C1 C 0.214326140 0.529234460 0.983392170 C2 C 0.332303100 0.561202140 0.981894210 C3 C 0.274557540 0.595312350 0.978100770 C4 C 0.402787360 0.624994080 0.975833440 C5 C 0.596296430 0.614526390 0.987366240 C6 C 0.642139680 0.579872460 0.991881760 H1 H 0.087332740 0.629981850 0.958844440 H2 H 0.064349970 0.536942120 0.956363650 H3 H 0.268110430 0.515671550 1.123973100 H4 H 0.220519520 0.510512960 0.871115860 H5 H 0.702359910 0.634593980 0.989514030 H6 H 0.782239130 0.569635860 0.998954410 O4 O 0.196297210 0.727262470 1.007245650 O5 O -0.071515710 0.677446410 0.952468020 O6 O -0.233249620 0.780414540 0.927138830 C7 C 0.087694580 0.802964260 0.995343410 C8 C -0.042186420 0.771675560 0.965030280 C9 C 0.011239860 0.737255110 0.972896800 C10 C -0.128697670 0.708310240 0.945701250 C11 C -0.325333560 0.719900250 0.912610980 C12 C -0.366839340 0.754793310 0.901554730 H7 H 0.193591450 0.701535790 0.995046440 H8 H 0.076351900 0.819278730 1.115169210 H9 H 0.236870880 0.794167360 1.029248210 H10 H 0.048649910 0.819542590 0.864793880 H11 H -0.438852340 0.700451010 0.891813030 H12 H -0.509763460 0.765832070 0.873831180 O7 O 0.462344650 0.562328200 0.513637440 O8 O 0.705205850 0.511057240 0.502641990 O9 O 0.867159620 0.613009800 0.477241810 C13 C 0.575326070 0.637403990 0.503145200 C14 C 0.690232720 0.605381810 0.494488100 C15 C 0.634972610 0.571283350 0.498702430 C16 C 0.761658390 0.541563650 0.492782640 C17 C 0.944401350 0.551990510 0.473365070 C18 C 0.986244150 0.586636610 0.466117340 H13 H 0.461251820 0.536508210 0.517561900 H14 H 0.648564140 0.653090290 0.633136490 H15 H 0.555926930 0.654260340 0.375959070 H16 H 0.433854440 0.629451080 0.507326770 H17 H 1.046438440 0.531895720 0.464668870 H18 H 1.118588550 0.596838680 0.451209220 #END data_NPL2016_Tm_TEMBES01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 7.1481 _cell_length_b 12.4424 _cell_length_c 13.4311 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.191334720 0.597903470 0.565041700 O2 O 0.136567530 0.732097020 0.715539450 O3 O 0.078967390 0.412189200 0.762553810 C1 C 0.174953390 0.363559280 0.597675050 C2 C 0.133365430 0.449896090 0.670972910 C3 C 0.143059490 0.556993240 0.654313720 C4 C 0.114926570 0.635752410 0.733977260 C5 C 0.063955280 0.588960810 0.828755330 C6 C 0.044871960 0.481514070 0.837120360 H1 H 0.201064630 0.675344660 0.575136720 H2 H 0.263153150 0.395478480 0.538489780 H3 H 0.046906760 0.331581950 0.564160590 H4 H 0.247600720 0.297255710 0.634353300 H5 H 0.036809800 0.640747880 0.891778280 H6 H 0.001445520 0.439919340 0.903916100 O4 O 0.161210000 0.937149060 0.822557110 O5 O 0.163625960 0.796320400 0.970504710 O6 O 0.111547060 1.112970350 1.034794730 C7 C 0.126224480 1.169641120 0.864805950 C8 C 0.129341080 1.079832120 0.937756240 C9 C 0.145208680 0.973933160 0.916533580 C10 C 0.148087830 0.891604400 0.994539980 C11 C 0.128898790 0.933586950 1.094430750 C12 C 0.110383800 1.040310740 1.108812150 H7 H 0.163088360 0.858994170 0.827898970 H8 H 0.004546320 1.221133210 0.877344910 H9 H 0.251486410 1.219650480 0.872013990 H10 H 0.120942360 1.137382090 0.789510130 H11 H 0.127864580 0.878892830 1.156996570 H12 H 0.094839620 1.078671220 1.180574530 #END data_NPL2016_Tm_THALID03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.6359 _cell_length_b 8.1515 _cell_length_c 14.4969 _cell_angle_alpha 90.0 _cell_angle_beta 103.25 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047341520 0.749891590 0.868376080 C2 C 0.114378670 0.975974210 0.855772790 C3 C 0.048789210 1.037051810 0.867810600 C4 C 0.026251860 1.196011870 0.872489700 C5 C -0.038442570 1.216473790 0.885045620 C6 C -0.078555630 1.081235620 0.892516880 C7 C -0.055291080 0.921098370 0.887698540 C8 C 0.008793070 0.902164010 0.875304340 C9 C 0.186603550 0.615567770 0.952059350 C10 C 0.164904900 0.697317450 0.854575370 C11 C 0.152522950 0.571870930 0.774023280 C12 C 0.214174760 0.465248880 0.780077610 C13 C 0.240568920 0.391262870 0.877537390 O1 O 0.031344060 0.608266780 0.873180240 O2 O 0.163128580 1.051777940 0.848342530 O3 O 0.177269290 0.675440020 1.023986410 O4 O 0.279219790 0.277921290 0.892881550 N1 N 0.108947900 0.803875860 0.854003990 N2 N 0.218529070 0.465661920 0.951799200 H1 H 0.109839420 0.496203410 0.779020260 H2 H 0.139992180 0.636507400 0.706314890 H3 H 0.234573670 0.413048020 1.016409540 H4 H 0.204925940 0.363810670 0.729740880 H5 H 0.255025480 0.537157820 0.763709370 H6 H -0.085826810 0.815367340 0.893693190 H7 H -0.128435890 1.101108250 0.902392880 H8 H -0.057852380 1.339057080 0.889243710 H9 H 0.057861620 1.299810610 0.866857240 H10 H 0.205626380 0.779332580 0.847568310 #END data_NPL2016_Tm_THALID10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.4725 _cell_length_b 10.448 _cell_length_c 15.0935 _cell_angle_alpha 90.0 _cell_angle_beta 104.2052 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850191400 0.173915300 0.090777500 C2 C 1.209868130 0.119336150 0.337434710 C3 C 1.512164230 0.139490480 0.400936140 C4 C 1.520870100 0.236277640 0.327169480 C5 C 1.376800040 0.229064180 0.243342540 C6 C 0.810332330 0.289656150 0.125723920 C7 C 0.659971910 0.346634970 0.092534060 C8 C 0.548996890 0.283480840 0.022299030 C9 C 0.588979540 0.167394400 -0.012764840 C10 C 0.741277610 0.110699870 0.021228700 C11 C 1.018844620 0.138235720 0.140591990 C12 C 0.951493750 0.331618120 0.199814040 C13 C 1.219187760 0.233765710 0.275549740 N1 N 1.073930310 0.239799320 0.201787710 N2 N 1.357065270 0.091117200 0.398731790 O1 O 1.097667270 0.045107550 0.131683570 O2 O 0.964835500 0.423484040 0.249569530 O3 O 1.086140300 0.062595490 0.337835930 O4 O 1.628371470 0.106917760 0.460433910 H1 H 1.637341980 0.221608210 0.310096990 H2 H 1.526285520 0.330972350 0.359086280 H3 H 1.379460740 0.309466320 0.197587310 H4 H 1.379758860 0.140933990 0.205015900 H5 H 1.353564430 0.021664360 0.445139620 H6 H 0.630213120 0.436400430 0.120425760 H7 H 0.429836020 0.324870030 -0.005380910 H8 H 0.500157400 0.120640360 -0.067059780 H9 H 0.773557600 0.020642600 -0.005177240 H10 H 1.217223760 0.320473820 0.316076020 #END data_NPL2016_Tm_THBARB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3156 _cell_length_b 7.7432 _cell_length_c 8.9085 _cell_angle_alpha 90.0 _cell_angle_beta 109.7204 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.315979190 0.047373310 0.103827910 O1 O 0.401748550 0.666858100 0.047517860 O2 O 0.000061760 0.498861070 0.224461540 N1 N 0.355310200 0.385690940 0.085512490 N2 N 0.160269940 0.302112220 0.177631400 C1 C 0.276563080 0.252499950 0.124224950 C2 C 0.226564730 0.609110910 0.187122010 C3 C 0.115582610 0.470410570 0.196263360 C4 C 0.333766580 0.562501390 0.098275080 H1 H 0.096002880 0.203774850 0.194935020 H2 H 0.434616860 0.349524460 0.037168680 H3 H 0.163930000 0.725829920 0.135962300 H4 H 0.297244260 0.640472220 0.309888190 #END data_NPL2016_Tm_THBARB02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 -y,+x,1/4+z 4 +y,-x,3/4+z _cell_length_a 13.5719 _cell_length_b 13.5719 _cell_length_c 13.2568 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.050981860 0.288666330 0.215683670 C2 C -0.127344000 0.254754270 0.191719610 C3 C -0.110878240 0.151538440 0.231340180 C4 C -0.016492600 0.134342530 0.289390940 N1 N 0.058048610 0.202224100 0.269487340 N2 N -0.042385490 0.311904200 0.182998440 O1 O -0.003577080 0.066216600 0.346162300 O2 O -0.206527700 0.285990340 0.165835720 S1 S 0.146714920 0.361535690 0.196078670 H1 H -0.173461580 0.129795140 0.277678620 H2 H -0.109988530 0.101985070 0.166008080 H3 H 0.123609240 0.191361700 0.304143270 H4 H -0.049458300 0.378267860 0.148949230 C5 C 0.905354900 0.784715750 0.168188680 C6 C 1.081747370 0.736476840 0.160052120 C7 C 1.052597320 0.631448550 0.183851290 C8 C 0.944597100 0.605826350 0.173820550 N3 N 0.881030380 0.686416610 0.172155670 N4 N 1.004491540 0.804160130 0.159484000 O3 O 0.913617390 0.522672830 0.170401440 O4 O 1.165531170 0.762252040 0.145460830 S2 S 0.821336550 0.872942750 0.169975590 H5 H 1.095896080 0.581391440 0.137330170 H6 H 1.073899370 0.617034960 0.262235690 H7 H 0.807921480 0.671723930 0.171093820 H8 H 1.022242760 0.876082880 0.150753660 C9 C 0.566612240 0.126276860 0.170498570 C10 C 0.522729930 0.303388370 0.155698860 C11 C 0.416004110 0.274861110 0.140588280 C12 C 0.388545210 0.168629190 0.160370360 N5 N 0.467806640 0.103932950 0.168771980 N6 N 0.588663670 0.224966770 0.162988000 O5 O 0.304798660 0.139697390 0.166541930 O6 O 0.551004750 0.387539660 0.158527730 S3 S 0.652688310 0.040794350 0.182291050 H9 H 0.369722400 0.322485520 0.186865290 H10 H 0.397055480 0.291296640 0.062030140 H11 H 0.451472390 0.031880250 0.179230980 H12 H 0.661169010 0.241563370 0.168498040 C13 C 0.403899850 0.623074760 0.174381420 C14 C 0.451799250 0.798759480 0.192944200 C15 C 0.556534430 0.766363310 0.213555270 C16 C 0.582675750 0.661356990 0.186307930 N7 N 0.502248240 0.598536870 0.174982160 N8 N 0.384457580 0.722516520 0.178392300 O7 O 0.665927230 0.631610980 0.177863600 O8 O 0.426008480 0.883730760 0.191562000 S4 S 0.315738880 0.539524280 0.164682720 H13 H 0.607208290 0.816481300 0.175741610 H14 H 0.569464460 0.775002240 0.294706680 H15 H 0.516689160 0.526397380 0.162475320 H16 H 0.312509190 0.741137780 0.172141750 #END data_NPL2016_Tm_THBARB03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7416 _cell_length_b 13.4169 _cell_length_c 13.2409 _cell_angle_alpha 90.0 _cell_angle_beta 128.3608 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430927120 0.334956890 0.304710990 C2 C 0.484307890 0.158219910 0.277648640 C3 C 0.477910580 0.187906240 0.164833090 C4 C 0.457103570 0.297486140 0.131808990 N1 N 0.432127100 0.359996030 0.204498730 N2 N 0.457308100 0.235287290 0.335707940 O1 O 0.509502310 0.073675730 0.315947270 O2 O 0.459868050 0.330172130 0.048151550 S1 S 0.400774210 0.418725070 0.382637060 H1 H 0.458483700 0.216938220 0.410331870 H2 H 0.415822710 0.433670360 0.183668600 H3 H 0.609531140 0.159866230 0.181966400 H4 H 0.356184560 0.148358870 0.079623080 C5 C 0.991617450 0.575628920 0.349345350 C6 C 0.923124280 0.408284350 0.248957790 C7 C 0.893535090 0.455723290 0.134378270 C8 C 0.963990410 0.561908340 0.151147650 N3 N 0.996461310 0.612948650 0.254575840 N4 N 0.953653400 0.475233530 0.340489930 O3 O 0.914110770 0.319837720 0.260443200 O4 O 0.986728210 0.602053110 0.079893540 S2 S 1.033027940 0.645828490 0.466678150 H5 H 0.961413990 0.444892840 0.413541420 H6 H 1.037021170 0.685260630 0.265381880 H7 H 0.736381980 0.455358140 0.054614340 H8 H 0.961004220 0.409256290 0.104286690 #END data_NPL2016_Tm_THHYDT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.7578 _cell_length_b 11.7313 _cell_length_c 7.6141 _cell_angle_alpha 90.0 _cell_angle_beta 101.7474 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256280160 0.259487030 0.124531570 C2 C 0.321722720 0.454907040 0.149199610 C3 C 0.533184430 0.393851770 0.266400340 N1 N 0.475617640 0.274858510 0.227251110 N2 N 0.172010140 0.367854760 0.072861000 O1 O 0.290670950 0.555743210 0.128494890 S1 S 0.114909900 0.138087650 0.067481160 H1 H 0.564954490 0.207754330 0.290048130 H2 H 0.012614420 0.380848310 -0.008426190 H3 H 0.541511890 0.415440140 0.407452970 H4 H 0.698429820 0.420128620 0.228732000 #END data_NPL2016_Tm_THHYDT02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.6245 _cell_length_b 6.4993 _cell_length_c 8.9295 _cell_angle_alpha 102.1894 _cell_angle_beta 108.7188 _cell_angle_gamma 90.4555 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.138910450 0.262643270 0.630654970 O1 O 1.059791240 0.762233390 0.960045710 N1 N 0.648632050 0.509099290 0.832766620 N2 N 0.362869670 0.653768410 0.641496190 C1 C 0.380963250 0.476612060 0.700066080 C2 C 0.608573040 0.815385930 0.737557260 C3 C 0.812281920 0.701004130 0.861047730 H1 H 0.726437380 0.396362360 0.894469480 H2 H 0.177731260 0.674015850 0.550418740 H3 H 0.737858590 0.866013070 0.666669880 H4 H 0.529183600 0.954670280 0.801205050 #END data_NPL2016_Tm_TINBIB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.6378 _cell_length_b 11.5975 _cell_length_c 27.1562 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.874052410 0.320714330 0.754755320 O2 O 1.343809660 0.236947680 0.874615940 C1 C 0.960315650 0.222671300 0.921037770 C2 C 1.016934760 0.272772560 0.869533700 C3 C 1.205602160 0.318767230 0.879765090 C4 C 1.195596190 0.359435450 0.933917410 C5 C 1.003335120 0.337240690 0.948264590 C6 C 0.891237590 0.426110180 0.920010290 C7 C 0.900902820 0.382182090 0.865845930 C8 C 1.004576470 0.187348970 0.827564060 C9 C 1.026092720 0.118943200 0.731737360 C10 C 1.068340180 0.118763960 0.938613670 C11 C 0.766712600 0.187554310 0.923820160 S1 S 1.039046190 0.254109530 0.766612140 H1 H 1.231773520 0.391115830 0.854852290 H2 H 1.287149910 0.308528800 0.955759600 H3 H 1.231841710 0.449934390 0.938033560 H4 H 0.980526450 0.335973490 0.987938920 H5 H 0.756819650 0.428766690 0.933525830 H6 H 0.944170850 0.513099380 0.923953470 H7 H 0.773095480 0.361386200 0.850434740 H8 H 0.957900170 0.445714400 0.840955150 H9 H 0.873600760 0.149865780 0.825136960 H10 H 1.100853420 0.118236640 0.831561600 H11 H 1.148427510 0.071079250 0.735475190 H12 H 1.007803850 0.144144750 0.693426910 H13 H 0.913866520 0.068730780 0.744223210 H14 H 1.038744220 0.100966460 0.977294270 H15 H 1.208636840 0.130716710 0.934596230 H16 H 1.032489390 0.041602130 0.917688080 H17 H 0.738217610 0.151752990 0.960196350 H18 H 0.675613990 0.257827490 0.916880400 H19 H 0.738466830 0.119202810 0.897202910 H20 H 1.354891480 0.214698640 0.840649640 O3 O 0.594847070 0.629844440 0.713957540 O4 O 0.670325910 0.199990170 0.684886590 C12 C 0.523171990 0.302990500 0.583816470 C13 C 0.474026950 0.338103030 0.638206370 C14 C 0.498529220 0.222191320 0.666969350 C15 C 0.448901160 0.129524960 0.628431150 C16 C 0.391809110 0.200605160 0.583357520 C17 C 0.216498400 0.259088640 0.596689700 C18 C 0.273024550 0.354249560 0.633983250 C19 C 0.577082860 0.439917380 0.658204180 C20 C 0.469967120 0.438140350 0.756088280 C21 C 0.715292440 0.267475350 0.576658490 C22 C 0.482465840 0.395816880 0.545191070 S2 S 0.464836060 0.535078540 0.702722220 H21 H 0.407112770 0.219967370 0.698074660 H22 H 0.563885530 0.076697690 0.620878340 H23 H 0.345469860 0.072330500 0.641560330 H24 H 0.388202770 0.151287980 0.549148250 H25 H 0.152858650 0.296567520 0.564506210 H26 H 0.124488250 0.197688910 0.612794540 H27 H 0.241129620 0.440434550 0.620684320 H28 H 0.208492580 0.344805240 0.669673560 H29 H 0.606957730 0.501478930 0.628966530 H30 H 0.701872060 0.415383990 0.674794100 H31 H 0.606850980 0.422685180 0.765629480 H32 H 0.407028050 0.484229660 0.786242460 H33 H 0.399327920 0.358491230 0.748476010 H34 H 0.730000010 0.222668610 0.541440240 H35 H 0.764423390 0.212019840 0.605760420 H36 H 0.799101140 0.343923470 0.575512770 H37 H 0.518442910 0.364050610 0.508658480 H38 H 0.345610950 0.421873890 0.543969560 H39 H 0.560948440 0.473229390 0.551685520 H40 H 0.694249330 0.250792340 0.712051280 #END data_NPL2016_Tm_TINBIB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.1156 _cell_length_b 8.506 _cell_length_c 13.8589 _cell_angle_alpha 90.0 _cell_angle_beta 114.8753 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.208568360 0.028583170 0.670465720 O2 O -0.183487560 0.002914550 0.635529430 C1 C 0.000123150 0.149962430 0.746796920 C2 C -0.081973600 0.005643720 0.737605220 C3 C -0.117312610 0.027465710 0.832451050 C4 C -0.044312340 0.174169630 0.889623400 C5 C 0.091181050 0.126601830 0.940466490 C6 C 0.122552010 0.112152030 0.842680410 C7 C -0.053636730 0.280683180 0.795408990 C8 C -0.184206490 0.332573000 0.723277190 C9 C 0.024201180 0.430114560 0.830567810 C10 C 0.006512700 0.194516110 0.643508210 C11 C 0.071446800 0.152895130 0.479769220 S1 S 0.075456060 0.039134600 0.593609070 H1 H -0.235747430 -0.082326110 0.635348200 H2 H -0.029240060 -0.102191320 0.746102020 H3 H -0.215222340 0.047545910 0.802037350 H4 H -0.094848740 -0.075143480 0.884603060 H5 H -0.076210110 0.228019060 0.944776990 H6 H 0.104955400 0.016090610 0.984146670 H7 H 0.147446000 0.214869870 0.996805890 H8 H 0.156031280 -0.003896710 0.835209150 H9 H 0.192789450 0.194825230 0.846150000 H10 H -0.240147570 0.237634550 0.674726590 H11 H -0.182631720 0.424555240 0.668681390 H12 H -0.227664550 0.382844510 0.771278760 H13 H 0.117130150 0.409447150 0.888788730 H14 H -0.017667100 0.512287820 0.866018800 H15 H 0.028337160 0.489383540 0.762146180 H16 H 0.063512420 0.298401540 0.654041900 H17 H -0.084325830 0.214695330 0.580900620 H18 H -0.022534170 0.172227540 0.422787680 H19 H 0.118968090 0.082583680 0.443415620 H20 H 0.119592180 0.263486760 0.508776060 O3 O 0.643354580 0.788959740 0.633521540 O4 O 0.238614530 0.731615010 0.605122550 C12 C 0.451443310 0.670388880 0.743066050 C13 C 0.329330810 0.613352350 0.653218600 C14 C 0.288102500 0.481318080 0.708596440 C15 C 0.394566600 0.469659440 0.819939750 C16 C 0.503880660 0.399920860 0.804774580 C17 C 0.543717170 0.537803760 0.752476250 C18 C 0.432171810 0.644533310 0.847204940 C19 C 0.332963300 0.747251930 0.856872250 C20 C 0.547868530 0.668120470 0.950045670 C21 C 0.490581130 0.833380780 0.726492710 C22 C 0.518372380 1.060791030 0.599291560 S2 S 0.514366860 0.845062570 0.603171180 H21 H 0.251010780 0.817106060 0.653735590 H22 H 0.346117510 0.566847240 0.587296190 H23 H 0.202906690 0.515944220 0.711473770 H24 H 0.271893800 0.370043570 0.665540190 H25 H 0.372073610 0.407549120 0.878260610 H26 H 0.477582420 0.295185520 0.754628540 H27 H 0.577083200 0.365139880 0.880399390 H28 H 0.541130680 0.507704270 0.675127920 H29 H 0.636480780 0.576306510 0.801079020 H30 H 0.245468090 0.741657100 0.788056520 H31 H 0.361703350 0.870439320 0.869617760 H32 H 0.317851030 0.710476970 0.925955980 H33 H 0.624160590 0.595981270 0.954731130 H34 H 0.529417010 0.638876810 1.018706550 H35 H 0.576996060 0.791039580 0.958797510 H36 H 0.578741460 0.865888130 0.789396280 H37 H 0.423757120 0.923326190 0.721023260 H38 H 0.425552650 1.106319540 0.565411190 H39 H 0.561814860 1.089202120 0.546771510 H40 H 0.572269960 1.107704880 0.678560450 #END data_NPL2016_Tm_TITVAU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0403 _cell_length_b 6.3422 _cell_length_c 13.9424 _cell_angle_alpha 90.0 _cell_angle_beta 96.0306 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.285249270 0.315878140 0.336303140 N2 N 0.142322570 0.658426290 0.293108500 N3 N 0.505510170 0.369304210 0.377014150 C1 C 0.323743820 0.513440050 0.334658540 C2 C 0.252238170 0.684298150 0.313233770 C3 C 0.104478640 0.460732540 0.294607710 C4 C 0.175518370 0.289663520 0.316151110 C5 C 0.447390720 0.550974490 0.357222330 C6 C 0.620974780 0.344048950 0.401825460 C7 C 0.698212050 0.506553550 0.393704160 C8 C 0.811454690 0.468886180 0.418206000 C9 C 0.846831610 0.270717920 0.449991990 C10 C 0.771952600 0.107370330 0.458262870 C11 C 0.658875290 0.144986600 0.434101730 O1 O 0.486364390 0.728504270 0.355891010 F1 F 0.957082110 0.235223640 0.473601530 H1 H 0.285843010 0.842628470 0.312650910 H2 H 0.015175820 0.437719050 0.278303150 H3 H 0.143572970 0.129819630 0.317250240 H4 H 0.457679170 0.237703600 0.375799080 H5 H 0.668947110 0.660125310 0.369369950 H6 H 0.872415540 0.592526890 0.412609210 H7 H 0.802279540 -0.045694810 0.483353530 H8 H 0.599282870 0.018840950 0.440495020 #END data_NPL2016_Tm_TITVAU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 6.3126 _cell_length_b 24.4738 _cell_length_c 13.2414 _cell_angle_alpha 90.0 _cell_angle_beta 91.6248 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.338939810 0.095360870 0.184340850 N2 N -0.003705080 0.022972820 0.188261860 N3 N 0.284443100 0.203171680 0.204817180 C1 C 0.140622140 0.112974380 0.195931450 C2 C -0.030270300 0.076777640 0.197770760 C3 C 0.194721310 0.005655470 0.176869190 C4 C 0.365844540 0.041643380 0.174870210 C5 C 0.102292040 0.173473620 0.206835450 C6 C 0.308426800 0.260207270 0.210927850 C7 C 0.146104200 0.295082490 0.241115780 C8 C 0.182550740 0.351051170 0.247307950 C9 C 0.379533010 0.371730080 0.224156850 C10 C 0.542784990 0.337968640 0.194572750 C11 C 0.506278390 0.282119250 0.188002160 O1 O -0.076116550 0.191434730 0.217340740 F1 F 0.413908420 0.426185590 0.230503450 H1 H -0.189208710 0.092263240 0.207148150 H2 H 0.218299590 -0.038048870 0.169070790 H3 H 0.526296880 0.026992530 0.165474890 H4 H 0.416737950 0.180823120 0.193430600 H5 H -0.006612380 0.278226980 0.258188880 H6 H 0.058956200 0.378690730 0.270215210 H7 H 0.694902720 0.355412570 0.176988450 H8 H 0.632330760 0.255212470 0.164663490 N4 N 0.423384730 0.401706790 0.482744980 N5 N 0.765898740 0.474154210 0.479233700 N6 N 0.478206030 0.293936170 0.462245910 C12 C 0.621888700 0.384119200 0.471646970 C13 C 0.792709040 0.420344190 0.470000130 C14 C 0.567295880 0.491446630 0.490164170 C15 C 0.396242860 0.455429530 0.491960880 C16 C 0.660480190 0.323619360 0.461023350 C17 C 0.454301760 0.236887480 0.456400780 C18 C 0.616640210 0.201981920 0.426335780 C19 C 0.580284160 0.146001260 0.420429640 C20 C 0.383367680 0.125338290 0.443743760 C21 C 0.220097970 0.159127990 0.473196580 C22 C 0.256525780 0.214991490 0.479488920 O2 O 0.839128790 0.305666560 0.451263960 F2 F 0.349080350 0.070870580 0.437687800 H9 H 0.951796890 0.404875480 0.461012920 H10 H 0.543514810 0.535155580 0.497740570 H11 H 0.235644760 0.470061640 0.500971260 H12 H 0.345802490 0.316293040 0.473309540 H13 H 0.769320800 0.218817180 0.409150210 H14 H 0.703887250 0.118338700 0.397620580 H15 H 0.068041740 0.141694520 0.490919740 H16 H 0.130478350 0.241920640 0.502747490 N7 N 0.834948280 0.190141180 0.697107430 N8 N 0.492932770 0.117719790 0.704745780 N9 N 0.780694680 0.298011170 0.715576190 C23 C 0.636908240 0.207795500 0.709353360 C24 C 0.466320340 0.171580290 0.713085220 C25 C 0.691072420 0.100364670 0.692610680 C26 C 0.861890430 0.136368800 0.688750800 C27 C 0.598631930 0.268354560 0.719130650 C28 C 0.806222410 0.354984470 0.721497790 C29 C 0.641783000 0.390490000 0.746550870 C30 C 0.679758090 0.446405680 0.752346600 C31 C 0.880080860 0.466430290 0.733737240 C32 C 1.045327420 0.432049520 0.709173690 C33 C 1.007469840 0.376247100 0.703098240 O3 O 0.420322760 0.286327700 0.729982820 F3 F 0.915854330 0.520842560 0.739624570 H17 H 0.307601050 0.187098390 0.722990760 H18 H 0.714668000 0.056613690 0.685741220 H19 H 1.022123760 0.121690700 0.678804160 H20 H 0.912306440 0.275313060 0.704564400 H21 H 0.486686060 0.374105700 0.760335310 H22 H 0.554666820 0.474516750 0.771390760 H23 H 1.200079640 0.448984680 0.695086930 H24 H 1.135177670 0.348859710 0.683785260 N10 N 0.927995010 0.312673110 0.971940140 N11 N 1.270000840 0.385093640 0.964181580 N12 N 0.982361950 0.204790790 0.953851250 C34 C 1.125995860 0.295019290 0.959548180 C35 C 1.296567650 0.331236070 0.955751530 C36 C 1.071900990 0.402447320 0.976446540 C37 C 0.901090280 0.366443560 0.980356160 C38 C 1.164244710 0.234462790 0.949631670 C39 C 0.956769200 0.147834350 0.947421080 C40 C 1.121040780 0.112398210 0.921833760 C41 C 1.082994680 0.056499680 0.915556920 C42 C 0.882762950 0.036425760 0.934198510 C43 C 0.717671010 0.070741510 0.959266040 C44 C 0.755610870 0.126523700 0.965849540 O4 O 1.342400800 0.216503450 0.938254390 F4 F 0.846926490 -0.017968710 0.927843380 H25 H 1.455246780 0.315719550 0.945715120 H26 H 1.048333520 0.446196650 0.983381110 H27 H 0.740891310 0.381123290 0.990405000 H28 H 0.850679030 0.227448390 0.964879190 H29 H 1.276073010 0.128818730 0.908034930 H30 H 1.207969850 0.028442240 0.896113830 H31 H 0.562978070 0.053769870 0.973353450 H32 H 0.628034730 0.153857840 0.985575790 #END data_NPL2016_Tm_TNBENZ10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.778 _cell_length_b 27.0589 _cell_length_c 13.3443 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148215570 0.114722700 0.128204000 C2 C 0.243821350 0.099007630 0.058333000 C3 C 0.249824240 0.048782330 0.038232950 C4 C 0.164255270 0.014733640 0.084024530 C5 C 0.072340370 0.032555940 0.154485150 C6 C 0.060912210 0.082397280 0.177319720 N1 N 0.136905820 0.168397420 0.149615570 N2 N 0.347036370 0.031158270 -0.038988330 N3 N -0.019237080 -0.003063430 0.206180760 O1 O 0.035932570 0.182056840 0.195552090 O2 O 0.228814500 0.194800250 0.118731950 O3 O 0.452096010 0.054929800 -0.049406710 O4 O 0.315812540 -0.006316950 -0.084322240 O5 O -0.002861870 -0.046763500 0.187253550 O6 O -0.103631630 0.014054480 0.263816150 H1 H 0.312039100 0.124859340 0.022194010 H2 H 0.168471900 -0.024097040 0.065578730 H3 H -0.013640430 0.095513580 0.230760930 C7 C 0.983246590 0.294693380 0.095236890 C8 C 1.008880310 0.307837680 0.193879540 C9 C 1.113315040 0.341482770 0.211115370 C10 C 1.190683360 0.361801460 0.134385160 C11 C 1.159780410 0.347391590 0.037230550 C12 C 1.057699030 0.313459560 0.015400240 N4 N 0.876453750 0.257223030 0.074800470 N5 N 1.145148000 0.355570150 0.316065590 N6 N 1.239442660 0.369028490 -0.046742810 O7 O 0.893216120 0.231060630 0.001377330 O8 O 0.782060120 0.254716270 0.134346250 O9 O 1.062933630 0.343256560 0.380122050 O10 O 1.250351400 0.378760370 0.330118240 O11 O 1.337136890 0.394837280 -0.024651200 O12 O 1.201425530 0.359164270 -0.131468490 H4 H 0.948889420 0.293040460 0.254863910 H5 H 1.272427540 0.387548310 0.149688940 H6 H 1.037634850 0.302043260 -0.060746750 #END data_NPL2016_Tm_TNBENZ12 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 9.7799 _cell_length_b 18.8797 _cell_length_c 10.3166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.685012170 0.383112850 0.699539150 O2 O 1.073523390 0.490485140 1.132023700 O3 O 0.676721300 0.457450730 0.860187320 O4 O 1.236931360 0.412520030 1.124995890 O5 O 1.259078680 0.249602120 0.764906100 O6 O 1.094236200 0.247091040 0.623683930 N1 N 0.733488680 0.412722510 0.794017600 N2 N 1.131067320 0.439066670 1.085702320 N3 N 1.148751290 0.268732080 0.722349730 C1 C 1.065508240 0.405248380 0.971599500 C2 C 0.933787860 0.425452240 0.938248390 C3 C 1.137661920 0.353966340 0.903859160 C4 C 0.874687250 0.392450840 0.831992430 C5 C 0.942246610 0.341368540 0.759645000 C6 C 1.073509880 0.323124070 0.798070090 H1 H 0.879555910 0.465493360 0.992493800 H2 H 1.239477560 0.338422650 0.932673860 H3 H 0.894538250 0.316808130 0.676647370 O7 O 0.513462160 0.797825710 1.004911560 O8 O 0.690910270 1.044806270 1.363718780 O9 O 0.639246580 0.892412180 0.991323040 O10 O 0.624225100 1.007187600 1.552542860 O11 O 0.309269040 0.809639410 1.572235750 O12 O 0.307371000 0.734066140 1.413324060 N4 N 0.565978950 0.851035270 1.049765410 N5 N 0.633564500 1.002675360 1.434950110 N6 N 0.341698750 0.789610030 1.464135470 C7 C 0.570094830 0.939783770 1.372877930 C8 C 0.597392190 0.926548540 1.243207780 C9 C 0.487366700 0.896146380 1.447350540 C10 C 0.538255230 0.866876560 1.188366610 C11 C 0.454682640 0.821262370 1.257858840 C12 C 0.430446950 0.837518460 1.386934660 H4 H 0.661785670 0.961418750 1.187033100 H5 H 0.467939090 0.907397460 1.548303330 H6 H 0.410533800 0.774844690 1.213291220 #END data_NPL2016_Tm_TNBENZ13 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2084 _cell_length_b 5.6222 _cell_length_c 11.8776 _cell_angle_alpha 90.0 _cell_angle_beta 96.1283 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.016058280 0.014880680 0.309277410 O2 O 0.010358680 -0.266527000 0.433866320 O3 O -0.313311990 -0.499986740 0.553413030 O4 O -0.442835220 -0.261968180 0.521194430 O5 O -0.285080760 0.474348290 0.193267100 O6 O -0.431008530 0.364899050 0.244909490 N1 N -0.028103750 -0.110135470 0.372263640 N2 N -0.355938580 -0.324490610 0.510661430 N3 N -0.339065810 0.346410260 0.244399950 C1 C -0.138994480 -0.068356020 0.373970340 C2 C -0.192913680 -0.215312540 0.439974300 C3 C -0.296287260 -0.171911580 0.439849600 C4 C -0.345944960 0.010050170 0.377368530 C5 C -0.288115040 0.150270290 0.312523800 C6 C -0.184504660 0.115623320 0.309245420 H1 H -0.155892530 -0.358088910 0.489325470 H2 H -0.426402520 0.041451270 0.379176950 H3 H -0.140969760 0.227567240 0.258389660 #END data_NPL2016_Tm_TOBRUX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.6951 _cell_length_b 7.5214 _cell_length_c 14.537 _cell_angle_alpha 90.0 _cell_angle_beta 98.0928 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.133143120 0.659512600 0.604275770 N1 N 0.189571340 0.999212460 0.713395000 N2 N -0.164794830 0.857250090 0.551603060 N3 N -0.222505770 0.720515280 0.497498910 N4 N -0.047590990 1.151360870 0.636435140 N5 N -0.006791710 1.301881630 0.691905990 C1 C -0.005827110 0.842115750 0.597880720 C2 C 0.045983170 1.001425420 0.652250630 C3 C -0.149645540 1.352426970 0.743621410 C4 C -0.409225950 0.709777340 0.467011460 H1 H 0.227322700 1.106782680 0.752460810 H2 H 0.257280540 0.882355380 0.718369770 H3 H -0.151456520 0.606167560 0.510449710 H4 H -0.162177130 1.139359730 0.592513080 H5 H 0.021533070 1.402965110 0.650151950 H6 H -0.111188340 1.473894630 0.782284140 H7 H -0.168264890 1.247291620 0.792984420 H8 H -0.274856250 1.375681470 0.698766580 H9 H -0.433378180 0.606598190 0.413975100 H10 H -0.455649580 0.836614710 0.436263520 H11 H -0.485002690 0.678488060 0.523639130 #END data_NPL2016_Tm_TOBRUX01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 14.4963 _cell_length_b 7.5689 _cell_length_c 15.081 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.018782470 0.162402550 0.391441610 N1 N -0.007250130 0.504598020 0.294115270 N2 N -0.108075440 0.346737330 0.490386880 N3 N -0.110537760 0.206317430 0.543485290 N4 N -0.096915330 0.642784600 0.399477050 N5 N -0.097381730 0.800679380 0.351055380 C1 C -0.049949170 0.338994540 0.423550050 C2 C -0.052345440 0.499590900 0.369985180 C3 C -0.190174880 0.876345640 0.344914020 C4 C -0.188153320 0.189851370 0.602939050 H1 H -0.010254630 0.611498880 0.254418850 H2 H 0.025967880 0.390721660 0.277245840 H3 H -0.080107950 0.095698530 0.517851270 H4 H -0.129600970 0.631422270 0.458788300 H5 H -0.054338200 0.887467200 0.381765930 H6 H -0.185151590 1.002749220 0.310448840 H7 H -0.222522940 0.898042420 0.409921690 H8 H -0.233938300 0.788079730 0.306216560 H9 H -0.173519850 0.085035410 0.650599070 H10 H -0.253016120 0.158779820 0.568552550 H11 H -0.197234060 0.313633190 0.639093120 #END data_NPL2016_Tm_TRDMPP01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.4828 _cell_length_b 6.4086 _cell_length_c 9.1294 _cell_angle_alpha 90.0 _cell_angle_beta 94.9952 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.039965610 0.831603430 0.896764870 C2 C -0.115324940 0.800195510 1.011172140 C3 C -0.326550540 0.741896240 0.933393840 C4 C -0.039991720 1.168917960 1.103516380 C5 C 0.115472420 1.199632210 0.989263670 C6 C 0.327067900 1.256394060 1.067233330 N1 N 0.131476170 1.021365890 0.891177740 N2 N -0.132659640 0.979820360 1.107557100 O1 O 0.073946210 0.689506610 0.813491410 O2 O -0.073677810 1.310700140 1.187068760 H1 H 0.233823410 1.035924690 0.814284040 H2 H -0.055928350 0.667221340 1.077438320 H3 H -0.387668020 0.871324910 0.864861390 H4 H -0.436800590 0.706060060 1.013850880 H5 H -0.309695570 0.605521880 0.864169630 H6 H -0.234938500 0.964724700 1.184482850 H7 H 0.057169460 1.333738080 0.923721370 H8 H 0.385023140 1.128735080 1.138701510 H9 H 0.438995410 1.287118650 0.987012220 H10 H 0.311728260 1.395520290 1.134044080 #END data_NPL2016_Tm_TRDMPP02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 8.8011 _cell_length_b 6.1408 _cell_length_c 7.6448 _cell_angle_alpha 90.0 _cell_angle_beta 108.0784 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.830412240 0.640660300 0.016900610 O2 O 1.170906160 1.359342000 -0.015034700 N1 N 1.057466720 0.793283910 -0.005767270 N2 N 0.943110660 1.205991880 0.004671710 C1 C 0.908126320 0.802620460 0.009346470 C2 C 0.838572410 1.027735530 0.020621830 C3 C 0.673079120 1.049979160 -0.121852470 C4 C 1.092810320 1.197274910 -0.009068740 C5 C 1.161987220 0.971921820 -0.021249430 C6 C 1.327594110 0.951183550 0.121345290 H1 H 1.099923650 0.640839030 -0.009299720 H2 H 0.824508960 1.033076150 0.158230400 H3 H 0.682014050 1.040812580 -0.261022440 H4 H 0.619016570 1.205842230 -0.105695330 H5 H 0.596473010 0.918406520 -0.103299230 H6 H 0.901158710 1.358235150 0.010781250 H7 H 1.176176320 0.967041810 -0.158806390 H8 H 1.318529380 0.959628440 0.260496650 H9 H 1.382791040 0.796153730 0.105284680 H10 H 1.403246610 1.083936000 0.102812610 #END data_NPL2016_Tm_TRITAN03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 4.6951 _cell_length_b 7.1605 _cell_length_c 17.4442 _cell_angle_alpha 90.0007 _cell_angle_beta 89.9998 _cell_angle_gamma 90.0131 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.503137090 0.529518050 0.160223190 S2 S 0.470970930 0.964041930 0.159484180 S3 S 0.702268620 0.752242890 0.017388140 C1 C 0.769228080 0.563268590 0.085198430 C2 C 0.550501750 0.749322390 0.211903850 C3 C 0.741063250 0.945962720 0.084603400 H1 H 0.979136460 0.582084770 0.111082820 H2 H 0.771882730 0.434482320 0.052028730 H3 H 0.767109550 0.756501700 0.234536060 H4 H 0.402935390 0.745105990 0.260009770 H5 H 0.952386740 0.939754700 0.110665320 H6 H 0.726058410 1.073824720 0.051097650 S4 S 1.003036390 0.474819370 0.336482090 S5 S 0.971013970 0.040298930 0.337261410 S6 S 1.202243510 0.252100430 0.479336150 C4 C 1.269081890 0.441081810 0.411523130 C5 C 1.050498820 0.255021660 0.284815560 C6 C 1.241162530 0.058389500 0.412119700 H7 H 1.478986690 0.422345970 0.385632960 H8 H 1.271756730 0.569867560 0.444693590 H9 H 1.267114820 0.247924740 0.262190210 H10 H 0.902941310 0.259125180 0.236707690 H11 H 1.452515020 0.064562680 0.386070390 H12 H 1.226045730 -0.069471080 0.445627120 S7 S -0.068722260 0.974829010 0.660223640 S8 S -0.036637470 0.540302400 0.659481180 S9 S -0.267893770 0.752105570 0.517387200 C7 C -0.334814560 0.941086310 0.585197490 C8 C -0.116122530 0.755029450 0.711903970 C9 C -0.306729550 0.558392590 0.584602500 H13 H -0.544726470 0.922286550 0.611082520 H14 H -0.337448720 1.069871470 0.552028240 H15 H -0.332726880 0.747868830 0.734538190 H16 H 0.031453630 0.759233010 0.760007240 H17 H -0.518054610 0.564612950 0.610664270 H18 H -0.291742960 0.430528160 0.551097390 S10 S 0.431302710 0.029536170 0.836483460 S11 S 0.463396300 0.464055450 0.837256810 S12 S 0.232138180 0.252229840 0.979336580 C10 C 0.165226270 0.063268170 0.911514520 C11 C 0.383877240 0.249332300 0.784814960 C12 C 0.193273430 0.445954070 0.912124820 H19 H -0.044665630 0.082041400 0.885621790 H20 H 0.162506170 -0.065524150 0.944678720 H21 H 0.167261410 0.256440980 0.762190180 H22 H 0.531431770 0.245209080 0.736705960 H23 H -0.018076420 0.439766880 0.886075330 H24 H 0.208382720 0.573811960 0.945634890 #END data_NPL2016_Tm_TRITAN10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2+z _cell_length_a 7.2582 _cell_length_b 8.7676 _cell_length_c 4.7298 _cell_angle_alpha 90.0 _cell_angle_beta 90.4543 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187222970 0.172274970 0.871987480 C2 C -0.190084160 0.173293660 0.872755250 C3 C 0.001453740 0.425814480 1.075354130 S1 S 0.215736820 0.321318500 1.138254240 S2 S -0.213363160 0.322885040 1.138379100 S3 S -0.001558030 0.038311410 0.926025130 H1 H 0.313807300 0.105678070 0.877424110 H2 H 0.173740670 0.223931720 0.662676960 H3 H -0.317529570 0.107942410 0.878376860 H4 H -0.178385760 0.224695460 0.663273420 H5 H 0.002613600 0.521437310 1.222172320 H6 H 0.000575910 0.470914990 0.860119230 #END data_NPL2016_Tm_TUPGUH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5233 _cell_length_b 10.1777 _cell_length_c 13.0009 _cell_angle_alpha 105.4036 _cell_angle_beta 91.0925 _cell_angle_gamma 91.1614 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.137308080 0.351439970 0.515977300 O2 O -0.092003340 0.189176230 0.569407540 O3 O 0.195724810 -0.124232070 0.762916660 O4 O 0.472035450 -0.195579060 0.718415700 O5 O 0.053068060 0.293572510 1.004877880 O6 O 0.261738440 0.433272840 1.106909450 N1 N 0.651760740 0.177262640 0.937990710 C1 C 0.379792350 0.284927260 0.746729650 C2 C 0.344286800 0.337591790 0.659763380 C3 C 0.186055150 0.303981100 0.600737630 C4 C 0.060433850 0.216284970 0.630311150 C5 C 0.097783030 0.164757360 0.716861770 C6 C 0.257753840 0.198042080 0.775771860 C7 C 0.295742000 0.136777180 0.868847600 C8 C 0.431515680 0.025299800 0.838380630 C9 C 0.603928760 0.050584250 0.870743220 C10 C 0.530013430 0.265648980 0.997091650 C11 C 0.355237850 0.245122100 0.968894760 C12 C 0.263037400 0.432155720 0.478475850 C13 C -0.216873880 0.095292350 0.592295330 C14 C 0.375711600 -0.107562560 0.767628110 C15 C 0.127806810 -0.248191340 0.691263810 C16 C 0.754750250 -0.045870480 0.841736700 C17 C 0.612852580 0.374650710 1.088152600 C18 C 0.208833590 0.322966830 1.026513960 C19 C 0.121189360 0.512099480 1.163962480 H1 H 0.504209500 0.312466590 0.791317690 H2 H 0.441994240 0.404302510 0.638156020 H3 H 0.003015890 0.097888490 0.740552530 H4 H 0.171180420 0.091728130 0.886120120 H5 H 0.192235510 0.470329970 0.418970860 H6 H 0.311673460 0.519810900 0.542382820 H7 H 0.376475310 0.372306780 0.442704700 H8 H -0.157756100 -0.004039540 0.585883370 H9 H -0.270402990 0.133392940 0.672239760 H10 H -0.323973130 0.084128540 0.532856170 H11 H 0.193475400 -0.336186770 0.706025110 H12 H -0.013759320 -0.251796740 0.706264040 H13 H 0.149178350 -0.246845580 0.608686140 H14 H 0.870129120 -0.009577190 0.894864240 H15 H 0.793608530 -0.056011880 0.759524130 H16 H 0.715343360 -0.147717610 0.845915510 H17 H 0.584426930 0.475909780 1.079813390 H18 H 0.559059210 0.368769210 1.164075900 H19 H 0.756968530 0.364044030 1.091452190 H20 H 0.066809210 0.578274960 1.118036700 H21 H 0.015284880 0.445936150 1.179537570 H22 H 0.182276650 0.573737070 1.238163720 H23 H 0.778910120 0.191641410 0.964942440 #END data_NPL2016_Tm_TUPGUH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.6524 _cell_length_b 14.7326 _cell_length_c 27.9945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.173348750 0.901799610 0.038654030 C1 C 0.242447750 0.967973240 0.012634030 C2 C 0.234879990 1.054978120 0.028168210 C3 C 0.168814910 1.076421050 0.076020980 C4 C 0.057840090 1.006616850 0.088394120 C5 C 0.068279540 0.921001460 0.071077470 C6 C 0.324031910 0.931607400 -0.028990360 C7 C -0.021926080 0.840854700 0.082273100 C8 C 0.295083390 1.133968030 0.004010820 C9 C 0.420754170 1.190716200 -0.062054850 C10 C 0.275602050 1.083069510 0.116072020 C11 C 0.267746720 1.155071880 0.148589960 C12 C 0.358773250 1.161633860 0.186887210 C13 C 0.463068050 1.095320160 0.192698930 C14 C 0.470952300 1.023990550 0.160320130 C15 C 0.377973050 1.017849680 0.122235290 C16 C 0.245027560 1.291300060 0.218687520 C17 C 0.615134450 1.027843740 0.249315110 C18 C -0.053411190 1.032776910 0.121595420 C19 C -0.157182860 1.156033680 0.161814290 O1 O 0.287159780 1.210840800 0.019253800 O2 O 0.360681800 1.114440480 -0.037820050 O3 O 0.357966350 1.229814400 0.219739200 O4 O 0.549964910 1.106550320 0.230647690 O5 O -0.135012600 0.983202200 0.141890570 O6 O -0.056800240 1.124197140 0.128053760 H1 H 0.174754530 0.838203160 0.025443740 H2 H 0.120135420 1.142695760 0.072931050 H3 H 0.432346760 0.951724880 -0.026414980 H4 H 0.285051540 0.958412070 -0.062705580 H5 H 0.318320650 0.857552900 -0.030066360 H6 H 0.033277610 0.794309330 0.106149190 H7 H -0.047234100 0.803908480 0.049487190 H8 H -0.116133000 0.861778670 0.100255030 H9 H 0.348504570 1.247519910 -0.062903270 H10 H 0.444877990 1.167058680 -0.097926330 H11 H 0.515165570 1.212455980 -0.043832810 H12 H 0.187776660 1.205413950 0.143531180 H13 H 0.550671360 0.972938300 0.164466240 H14 H 0.386460070 0.961645420 0.097500360 H15 H 0.244597220 1.331935340 0.185900090 H16 H 0.259244050 1.335946740 0.249290120 H17 H 0.145780880 1.255653550 0.221926600 H18 H 0.542240580 0.971049290 0.251725520 H19 H 0.652005340 1.046063160 0.284816120 H20 H 0.703840840 1.006982480 0.227422490 H21 H -0.262101680 1.142090040 0.149274230 H22 H -0.140162750 1.228869050 0.164523720 H23 H -0.142337720 1.123246160 0.196376860 #END data_NPL2016_Tm_TUQCOX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.1359 _cell_length_b 5.9723 _cell_length_c 21.1693 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.503186050 0.126362700 0.859059260 O2 O 0.594621410 0.079869250 0.943485160 N1 N 0.486956220 -0.626306430 1.041754000 N2 N 0.327392590 -0.747973850 1.032557790 N3 N 0.523983630 0.028690860 0.908302040 C1 C 0.416844510 -0.781212170 1.059573350 C2 C 0.339312400 -0.562580930 0.995817710 C3 C 0.437860990 -0.478725560 1.000688550 C4 C 0.589130270 -0.600896110 1.067753040 C5 C 0.597198210 -0.413611550 1.115773770 C6 C 0.681031970 -0.270402400 1.114737630 C7 C 0.690317470 -0.099773130 1.159214320 C8 C 0.615312280 -0.070463790 1.204882170 C9 C 0.530978930 -0.212060120 1.205827210 C10 C 0.521880590 -0.382652010 1.161470080 C11 C 0.489539420 -0.289143350 0.974434300 C12 C 0.458331440 -0.162224620 0.925652700 C13 C 0.367013040 -0.197950610 0.886277510 C14 C 0.363057100 -0.379567210 0.844752210 C15 C 0.275559980 -0.420860980 0.809649250 C16 C 0.191296020 -0.280951110 0.815786340 C17 C 0.195000460 -0.098857610 0.856878810 C18 C 0.282512430 -0.057224620 0.891931870 H1 H 0.435491820 -0.916134350 1.091490970 H2 H 0.277776760 -0.496211570 0.967876990 H3 H 0.642735070 -0.573722110 1.029111730 H4 H 0.608918090 -0.761469340 1.089281340 H5 H 0.739006540 -0.290900820 1.078697370 H6 H 0.755500810 0.011238780 1.157684020 H7 H 0.622049960 0.062996400 1.239300110 H8 H 0.471978280 -0.188930710 1.241006240 H9 H 0.455461480 -0.490375880 1.161967140 H10 H 0.560606440 -0.238481560 0.996168890 H11 H 0.428620410 -0.488512680 0.840452850 H12 H 0.273143080 -0.562091030 0.777551090 H13 H 0.123016590 -0.313396680 0.788553930 H14 H 0.129710190 0.010753400 0.861614830 H15 H 0.285580520 0.084069880 0.923967100 #END data_NPL2016_Tm_TUQCOX01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.5368 _cell_length_b 6.2855 _cell_length_c 13.0341 _cell_angle_alpha 90.0 _cell_angle_beta 96.8737 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.108218600 0.359354260 0.454531940 O2 O 0.192329580 0.434361510 0.573028800 N1 N 0.291359800 1.117380060 0.499685680 N2 N 0.288815960 1.241640140 0.339295900 N3 N 0.156567520 0.470916590 0.490873000 C1 C 0.314038510 1.268183070 0.437189940 C2 C 0.248326760 1.065082680 0.337664170 C3 C 0.248766990 0.980228520 0.436406770 C4 C 0.315136620 1.087249820 0.609093980 C5 C 0.367199990 0.908884340 0.629291480 C6 C 0.364049270 0.773392240 0.713321220 C7 C 0.412211150 0.610986270 0.733968450 C8 C 0.463727860 0.582285900 0.670209730 C9 C 0.466785290 0.716246060 0.585681950 C10 C 0.418733470 0.878645990 0.565223440 C11 C 0.219745210 0.794452200 0.477856770 C12 C 0.172329550 0.660373480 0.430277740 C13 C 0.131429550 0.687037430 0.328489710 C14 C 0.092995500 0.872925440 0.307202940 C15 C 0.056726600 0.905704050 0.210052870 C16 C 0.058653420 0.753199710 0.132913230 C17 C 0.096701840 0.567341080 0.153579910 C18 C 0.132800160 0.534112640 0.250756490 H1 H 0.348010050 1.394929690 0.467170840 H2 H 0.220894060 1.005508850 0.266891640 H3 H 0.337644730 1.238590700 0.637351470 H4 H 0.270706070 1.058456950 0.650600260 H5 H 0.323386660 0.793359150 0.762363470 H6 H 0.408934880 0.505826050 0.799059090 H7 H 0.500994490 0.455186980 0.685736610 H8 H 0.506466150 0.693573810 0.535303370 H9 H 0.420860390 0.980478040 0.498556880 H10 H 0.240371750 0.747903600 0.555477550 H11 H 0.091733550 0.991588950 0.367196880 H12 H 0.026923900 1.050026110 0.194674910 H13 H 0.030463210 0.778690370 0.057133610 H14 H 0.098178170 0.447905710 0.093937910 H15 H 0.162054540 0.389184920 0.266831040 #END data_NPL2016_Tm_UCECAG # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3951 _cell_length_b 18.4116 _cell_length_c 8.3766 _cell_angle_alpha 90.0 _cell_angle_beta 90.1287 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.418978690 0.493033290 0.180135080 N2 N 0.598072240 0.775019460 0.271264490 N3 N 0.629261500 0.514992210 0.377749440 C1 C 0.464294880 0.559414390 0.203062530 C2 C 0.413546480 0.621357260 0.127404640 C3 C 0.455862850 0.690438780 0.148633290 C4 C 0.553395150 0.701114030 0.247278020 C5 C 0.608082220 0.643647550 0.322080940 C6 C 0.564139190 0.573961780 0.300653990 Cl1 Cl 0.291201590 0.608001730 0.003428670 O1 O 0.550250630 0.823938020 0.196356210 O2 O 0.680187020 0.782945080 0.363918730 O3 O 0.727800210 0.527964060 0.427020630 O4 O 0.581797720 0.454846880 0.387724930 H1 H 0.348812890 0.486640900 0.108332120 H2 H 0.451385710 0.450283110 0.241221930 H3 H 0.415199300 0.736437620 0.090690920 H4 H 0.684636300 0.652150580 0.395824550 N4 N 0.081255460 0.967718200 0.820700250 N5 N -0.079108140 0.685075660 0.685762680 N6 N -0.125798040 0.946667540 0.614357800 C7 C 0.039709950 0.901275710 0.787899920 C8 C 0.095185510 0.838356350 0.853004040 C9 C 0.057351710 0.769114970 0.821542770 C10 C -0.039568860 0.759138990 0.721403510 C11 C -0.097357370 0.817321540 0.654165210 C12 C -0.058714500 0.887344330 0.687025270 Cl2 Cl 0.217011150 0.850826280 0.978372690 O5 O -0.032160330 0.635437010 0.759405450 O6 O -0.156731170 0.677773940 0.585991400 O7 O -0.214060880 0.931282440 0.539085750 O8 O -0.090144590 1.009498390 0.632804670 H5 H 0.147580240 0.973613810 0.899182780 H6 H 0.041508370 1.011808530 0.773873070 H7 H 0.100968060 0.722480520 0.872649880 H8 H -0.172071940 0.809183160 0.576844350 #END data_NPL2016_Tm_UCECAG02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.666 _cell_length_b 4.6585 _cell_length_c 12.8877 _cell_angle_alpha 90.0 _cell_angle_beta 103.6659 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.855406230 0.787198250 0.715598090 C2 C 0.732583110 0.583270320 0.656470950 C3 C 0.583840990 0.486986490 0.690450140 C4 C 0.555227460 0.586214520 0.785785080 C5 C 0.672144330 0.782922260 0.848366270 C6 C 0.818349250 0.877549660 0.813965230 Cl1 Cl 0.965189620 1.124092600 0.892700900 N1 N 0.998672470 0.889119330 0.684598280 N2 N 0.754585790 0.470382390 0.554252230 N3 N 0.396777770 0.489535890 0.821311910 O1 O 0.860979760 0.592751730 0.510481440 O2 O 0.664550690 0.263262200 0.516428470 O3 O 0.304784670 0.300840650 0.769306170 O4 O 0.367942900 0.602984080 0.901365080 H1 H 1.076266800 1.038820420 0.729563020 H2 H 1.015862550 0.840855460 0.611388520 H3 H 0.493598190 0.333649410 0.642854280 H4 H 0.645863000 0.858539860 0.922428010 #END data_NPL2016_Tm_UCECAG03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.3894 _cell_length_b 9.0054 _cell_length_c 13.4832 _cell_angle_alpha 89.2365 _cell_angle_beta 84.1422 _cell_angle_gamma 62.5162 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017632070 0.741563650 0.002775880 C2 C -0.062305800 0.753577910 0.102934970 C3 C -0.223627530 0.885718360 0.139120990 C4 C -0.315083450 1.014630420 0.075685370 C5 C -0.246867550 1.010621010 -0.022148790 C6 C -0.082901400 0.876630380 -0.058140010 Cl1 Cl 0.052238820 0.591724730 0.182566540 N1 N 0.176727950 0.610572540 -0.028473000 N2 N -0.487757210 1.156033960 0.114228000 N3 N -0.019773400 0.879076610 -0.163221650 O1 O -0.541453800 1.155613690 0.202140770 O2 O -0.566474130 1.265028820 0.056321810 O3 O -0.120032850 0.989491290 -0.213702280 O4 O 0.131730720 0.769044690 -0.195977500 H1 H 0.237174250 0.517760180 0.018265370 H2 H 0.233262510 0.604579260 -0.098969990 H3 H -0.280577770 0.891832120 0.215418430 H4 H -0.319266930 1.109691300 -0.070991280 C7 C 0.315085870 0.585172410 0.414442940 C8 C 0.230442090 0.653954840 0.511838290 C9 C 0.210197800 0.804445440 0.547090970 C10 C 0.275060160 0.895300840 0.485612970 C11 C 0.358927450 0.836302370 0.390933730 C12 C 0.378601180 0.683825980 0.355628530 Cl2 Cl 0.149142290 0.539937140 0.589065670 N4 N 0.330852610 0.437711290 0.383593140 N5 N 0.253883410 1.056172920 0.523247750 N6 N 0.469668400 0.628468340 0.254500150 O5 O 0.175206270 1.105137630 0.607093540 O6 O 0.315606000 1.130927600 0.468559170 O7 O 0.525900900 0.716082190 0.209453240 O8 O 0.485580010 0.495611850 0.219454300 H5 H 0.283386290 0.374696570 0.429505260 H6 H 0.389893730 0.391256050 0.314319940 H7 H 0.145220890 0.853602520 0.621083670 H8 H 0.409482720 0.906775030 0.344112420 #END data_NPL2016_Tm_UNEWUF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.8764 _cell_length_b 8.5827 _cell_length_c 12.0618 _cell_angle_alpha 77.8968 _cell_angle_beta 82.733 _cell_angle_gamma 72.2289 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.508624830 0.487599620 0.751490180 O1 O 0.722924760 0.171158330 0.991589530 O2 O 0.841039860 -0.350419830 1.081183800 N1 N 0.586247070 0.121372990 0.832735760 N2 N 0.634353090 -0.036969350 0.875241160 N3 N 0.862927180 -0.058568660 1.110817000 C1 C 0.454865130 0.346938770 0.688762310 C2 C 0.368582900 0.406313120 0.592672950 C3 C 0.325334970 0.296303440 0.542103340 C4 C 0.368977560 0.126968040 0.588347130 C5 C 0.455073140 0.067574900 0.684319220 C6 C 0.499370920 0.177004050 0.736058920 C7 C 0.721717030 -0.093994430 0.963268420 C8 C 0.769016330 0.018412740 1.023381530 C9 C 0.918445990 0.012361970 1.186862030 C10 C 0.884665390 0.184359360 1.179813190 C11 C 0.943752900 0.245784760 1.257628600 C12 C 1.036512410 0.137842060 1.342385410 C13 C 1.069967970 -0.033075860 1.348770190 C14 C 1.012921340 -0.098994770 1.272275970 C15 C 1.051318050 -0.284693400 1.281247810 C16 C 0.761798450 -0.277111800 0.999456800 C17 C 0.703409830 -0.375021620 0.932237620 H1 H 0.616952800 0.201663430 0.872206020 H2 H 0.886295420 -0.184920590 1.125916620 H3 H 0.336167390 0.538221430 0.558388290 H4 H 0.258088160 0.342843600 0.467172790 H5 H 0.335646580 0.040533410 0.549436270 H6 H 0.489676950 -0.063244400 0.721255300 H7 H 0.813093360 0.267378250 1.113679470 H8 H 0.916614020 0.379192270 1.251326640 H9 H 1.082536250 0.185670790 1.403013410 H10 H 1.142216030 -0.118196700 1.414687420 H11 H 1.123140800 -0.326986150 1.206596580 H12 H 0.944687450 -0.325861930 1.289115950 H13 H 1.118173640 -0.349244870 1.355593550 H14 H 0.759300960 -0.506721140 0.961947580 H15 H 0.731178340 -0.341405180 0.841359200 H16 H 0.574599950 -0.348446740 0.945164600 #END data_NPL2016_Tm_UNEWUF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.1694 _cell_length_b 11.3166 _cell_length_c 19.5158 _cell_angle_alpha 72.9311 _cell_angle_beta 85.6116 _cell_angle_gamma 90.6146 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.280964670 0.020691220 0.133409050 O1 O 0.142604750 0.310994410 0.001679650 O2 O -0.284634780 0.406700670 -0.107023270 N1 N -0.023185720 0.108585470 0.061996590 N2 N -0.142270690 0.156955170 0.023080560 N3 N 0.020863590 0.461304800 -0.083417520 C1 C 0.097180050 -0.066738270 0.143146840 C2 C 0.087252870 -0.187902550 0.187624630 C3 C -0.057488120 -0.258199280 0.195810420 C4 C -0.191771890 -0.206426200 0.159229330 C5 C -0.182013620 -0.085432810 0.114834490 C6 C -0.037076100 -0.013608730 0.106196470 C7 C -0.129378170 0.269325250 -0.021899710 C8 C 0.023762710 0.349317760 -0.033371020 C9 C 0.147331900 0.553054540 -0.108410440 C10 C 0.304191160 0.539321500 -0.083403200 C11 C 0.423020510 0.633934010 -0.110449870 C12 C 0.387423460 0.742344460 -0.162070030 C13 C 0.231109220 0.755492100 -0.186632320 C14 C 0.109101760 0.662731760 -0.160752070 C15 C -0.059042590 0.679573050 -0.188407350 C16 C -0.279718990 0.308144640 -0.059403440 C17 C -0.432107930 0.224440460 -0.035972370 H1 H 0.082986220 0.162271090 0.055113720 H2 H -0.087225180 0.475803020 -0.107145680 H3 H 0.193154210 -0.226030230 0.215373070 H4 H -0.064926210 -0.352662910 0.230499410 H5 H -0.304923500 -0.260644530 0.165326680 H6 H -0.284879170 -0.043992910 0.086038170 H7 H 0.330867780 0.455267880 -0.043169890 H8 H 0.544011670 0.622120630 -0.090682850 H9 H 0.479966790 0.816062230 -0.183109680 H10 H 0.202306190 0.839761710 -0.226949150 H11 H -0.062735340 0.767393700 -0.230495890 H12 H -0.154640180 0.678806040 -0.145758210 H13 H -0.093298880 0.606209560 -0.211262990 H14 H -0.531729920 0.270557000 -0.066215170 H15 H -0.464407970 0.205275960 0.021630870 H16 H -0.411573800 0.135528310 -0.045946600 Cl2 Cl 0.203637540 0.640085540 0.375744730 O3 O 0.359860060 0.794836700 0.505728250 O4 O 0.803811640 0.797625960 0.600622030 N4 N 0.516514720 0.658339840 0.441493950 N5 N 0.642105470 0.670720520 0.476545720 N6 N 0.497887840 0.870864040 0.582635850 C18 C 0.389769470 0.575450500 0.356675500 C19 C 0.397225840 0.509264540 0.306886170 C20 C 0.543723610 0.457362790 0.291371410 C21 C 0.682312310 0.472379230 0.325886990 C22 C 0.675055850 0.538641920 0.375518800 C23 C 0.528259320 0.591138470 0.391750980 C24 C 0.636604440 0.737615240 0.521515450 C25 C 0.485405750 0.803706650 0.535987250 C26 C 0.376820250 0.938856830 0.608252280 C27 C 0.213067670 0.938907590 0.591738680 C28 C 0.100022080 1.007912930 0.619182390 C29 C 0.148262210 1.077211500 0.662803390 C30 C 0.311451960 1.077104040 0.678817030 C31 C 0.427954960 1.009170850 0.652250780 C32 C 0.604003400 1.011192980 0.670216200 C33 C 0.792025030 0.742996980 0.555219530 C34 C 0.942166760 0.684033570 0.530951680 H17 H 0.411475840 0.702548910 0.451331210 H18 H 0.609861180 0.865450790 0.603118600 H19 H 0.288050080 0.498936360 0.280801990 H20 H 0.549231980 0.405734390 0.252559380 H21 H 0.796946790 0.432397360 0.313985100 H22 H 0.781574640 0.551433060 0.402495330 H23 H 0.176629710 0.885564070 0.557552810 H24 H -0.026435260 1.007098010 0.606063040 H25 H 0.060240140 1.131048720 0.684133400 H26 H 0.350207160 1.131170390 0.712678550 H27 H 0.620118110 1.071885510 0.703631400 H28 H 0.688718710 1.044344160 0.621812970 H29 H 0.643118270 0.919222190 0.699568080 H30 H 1.015088450 0.650010200 0.576800730 H31 H 1.015350660 0.755656770 0.489580610 H32 H 0.912077540 0.610169530 0.508460050 #END data_NPL2016_Tm_UNEWUF02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.5809 _cell_length_b 14.6023 _cell_length_c 15.272 _cell_angle_alpha 105.8005 _cell_angle_beta 102.1334 _cell_angle_gamma 102.4977 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.289152600 0.865525480 0.294158830 O1 O 0.207249920 0.881469370 0.530607350 O2 O -0.213679740 0.879930190 0.630958490 N1 N 0.004638150 0.871307820 0.376456330 N2 N -0.108992720 0.871636900 0.421305350 N3 N 0.107146480 0.887658240 0.659448540 C1 C 0.086706120 0.857489720 0.232410770 C2 C 0.050634710 0.847421070 0.136672410 C3 C -0.109110660 0.841022770 0.086937360 C4 C -0.232032960 0.844776310 0.133644390 C5 C -0.196152560 0.854770740 0.229228040 C6 C -0.035870540 0.861204770 0.280107710 C7 C -0.077108750 0.875835840 0.510564870 C8 C 0.092106080 0.881714960 0.567777390 C9 C 0.248546460 0.894278810 0.730025640 C10 C 0.406624730 0.904470380 0.716019590 C11 C 0.540920870 0.910783100 0.788914370 C12 C 0.519681220 0.907052200 0.875751540 C13 C 0.362109060 0.896808790 0.889185770 C14 C 0.224805590 0.890181430 0.817770420 C15 C 0.055613420 0.878901190 0.834360250 C16 C -0.222699380 0.875203720 0.548451920 C17 C -0.386473120 0.868777800 0.482729290 H1 H 0.121796740 0.874440360 0.413599810 H2 H -0.001112760 0.886438130 0.677463180 H3 H 0.148123220 0.844692350 0.102023450 H4 H -0.136973380 0.833171180 0.012292700 H5 H -0.356737720 0.839895600 0.095368670 H6 H -0.289978270 0.857872980 0.266462640 H7 H 0.422094310 0.906870900 0.648386510 H8 H 0.662644730 0.918627980 0.777159570 H9 H 0.624267980 0.911961290 0.932547380 H10 H 0.344431910 0.893743380 0.956712760 H11 H 0.062476880 0.877909680 0.906179070 H12 H -0.035905960 0.809939590 0.784589210 H13 H 0.005783370 0.939917320 0.825790990 H14 H -0.483321090 0.853527700 0.517207050 H15 H -0.416089170 0.811207840 0.414048850 H16 H -0.379436810 0.939283580 0.469552590 Cl2 Cl 0.090794010 0.374413460 0.126398960 O3 O 0.000034880 0.370403030 0.357011610 O4 O -0.428509030 0.349726150 0.451634930 N4 N -0.200318730 0.365235450 0.204351160 N5 N -0.316817910 0.358715250 0.247123750 N6 N -0.102271660 0.372056970 0.484559220 C18 C -0.107556240 0.375506740 0.067472370 C19 C -0.136790900 0.381043650 -0.023620710 C20 C -0.293399430 0.381751170 -0.071154920 C21 C -0.420030970 0.377036890 -0.026882010 C22 C -0.390880470 0.371717930 0.064154080 C23 C -0.233843530 0.370784640 0.112728410 C24 C -0.286730660 0.358557970 0.335090450 C25 C -0.116591040 0.367253180 0.393212410 C26 C 0.038350840 0.377221800 0.554850830 C27 C 0.193586270 0.379382760 0.538721990 C28 C 0.327113740 0.384538170 0.611467930 C29 C 0.308019420 0.387743330 0.700294550 C30 C 0.153401170 0.385778410 0.715925050 C31 C 0.016980360 0.380658970 0.644769810 C32 C -0.148853870 0.378750200 0.663892520 C33 C -0.435518220 0.349834590 0.370523700 C34 C -0.599579240 0.342367800 0.304396310 H17 H -0.083302350 0.369313870 0.242741890 H18 H -0.212373170 0.366623440 0.501145130 H19 H -0.036548520 0.384646720 -0.056465090 H20 H -0.315929720 0.386033060 -0.142191270 H21 H -0.542280420 0.377683510 -0.063440620 H22 H -0.487517010 0.368311910 0.099567450 H23 H 0.207653590 0.377062720 0.469754320 H24 H 0.446587280 0.386081850 0.598035380 H25 H 0.412028020 0.391783110 0.756975940 H26 H 0.137455320 0.388328960 0.785061780 H27 H -0.141103130 0.381081700 0.736677790 H28 H -0.247351100 0.311546050 0.616492640 H29 H -0.189908640 0.442147680 0.654004230 H30 H -0.697457180 0.322962580 0.337078590 H31 H -0.625342400 0.287393140 0.234629040 H32 H -0.595535790 0.413880430 0.293898490 #END data_NPL2016_Tm_UVEXID # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.6234 _cell_length_b 14.9932 _cell_length_c 10.1974 _cell_angle_alpha 90.0 _cell_angle_beta 97.0301 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.495268550 1.072921710 0.520254040 N1 N 0.900443780 1.289641030 1.813259040 N2 N 0.860983070 1.042278880 1.580716000 C1 C 0.869027060 1.255183270 1.713114980 C2 C 0.847265190 1.118680170 1.584837190 C3 C 0.830386370 1.212810270 1.589911930 C4 C 0.781342680 1.260959370 1.480304170 C5 C 0.747110650 1.218657360 1.355486280 C6 C 0.701421950 1.263833790 1.243179610 C7 C 0.675785740 1.215393360 1.120832400 C8 C 0.630397210 1.251011550 1.002508340 C9 C 0.596682840 1.203629780 0.879002710 C10 C 0.615845530 1.111373610 0.863701970 C11 C 0.581912730 1.069209580 0.744208880 C12 C 0.527005220 1.118168980 0.634954970 C13 C 0.507565300 1.209719910 0.647274060 C14 C 0.542448390 1.251365310 0.767720480 C15 C 0.767740680 1.360732300 1.488227900 C16 C 0.680526060 1.363265930 1.248129950 C17 C 0.661148670 1.395821930 1.386592970 C18 C 0.651446710 1.497393380 1.392243020 H1 H 0.466309170 1.114026880 0.450462120 H2 H 0.760735700 1.147134800 1.349965360 H3 H 0.693074250 1.144088110 1.128135710 H4 H 0.613579480 1.322415480 0.996745670 H5 H 0.658516530 1.072115830 0.946568610 H6 H 0.596959210 0.998385260 0.732535780 H7 H 0.465225580 1.248063200 0.562914000 H8 H 0.527124800 1.322528740 0.776281190 H9 H 0.752692950 1.380743760 1.588055680 H10 H 0.858027220 1.391006900 1.469373420 H11 H 0.762950650 1.397095290 1.215319140 H12 H 0.598661630 1.382309680 1.178286280 H13 H 0.571869040 1.367118140 1.410817580 H14 H 0.637666340 1.519911580 1.491416770 H15 H 0.571925520 1.521904040 1.323510850 H16 H 0.738120610 1.528710460 1.366219250 #END data_NPL2016_Tm_UVEXID01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.483 _cell_length_b 13.8572 _cell_length_c 13.6021 _cell_angle_alpha 90.0 _cell_angle_beta 102.4605 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244741130 0.237293770 0.815642230 C2 C 0.394723810 0.095197660 0.785984730 C3 C 0.373161990 0.196978030 0.776918040 C4 C 0.470200520 0.253857250 0.731482870 C5 C 0.597198280 0.212902600 0.691138420 C6 C 0.707049040 0.266880290 0.654931920 C7 C 0.833399790 0.218520530 0.618330980 C8 C 0.953313660 0.262216000 0.583686080 C9 C 1.077805890 0.215167050 0.542440390 C10 C 1.113684100 0.116030950 0.554632430 C11 C 1.232937610 0.074137520 0.513965140 C12 C 1.321517510 0.130471820 0.459610500 C13 C 1.289823950 0.229148010 0.447648940 C14 C 1.170274940 0.270482160 0.489256260 C15 C 0.448730760 0.361833110 0.728326100 C16 C 0.520167760 0.410182320 0.646559980 C17 C 0.693558270 0.375376070 0.652704780 C18 C 0.511555160 0.520084720 0.653114530 N1 N 0.140345010 0.270082440 0.847125070 N2 N 0.412221520 0.012566730 0.793359380 O1 O 1.437003320 0.085175700 0.421241790 H1 H 0.608968020 0.134962370 0.692392530 H2 H 0.828165600 0.140226860 0.619127720 H3 H 0.956147210 0.340525310 0.581753790 H4 H 1.048131980 0.071371800 0.597530050 H5 H 1.260903950 -0.001948780 0.523741950 H6 H 1.358808840 0.273320390 0.406153380 H7 H 1.146783090 0.347223210 0.479794790 H8 H 0.321182510 0.380159590 0.719359640 H9 H 0.509202790 0.390440300 0.802225290 H10 H 0.448586580 0.387053520 0.573310750 H11 H 0.773657810 0.405691260 0.719990540 H12 H 0.736539650 0.404013110 0.588380270 H13 H 0.570050040 0.554514990 0.598044080 H14 H 0.573054240 0.545329050 0.727838940 H15 H 0.386612330 0.545162540 0.639535630 H16 H 1.493429890 0.131873050 0.389216870 #END data_NPL2016_Tm_VALPII # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.4044 _cell_length_b 9.3523 _cell_length_c 18.5544 _cell_angle_alpha 90.0 _cell_angle_beta 98.903 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.413540440 0.636684430 0.235937140 O2 O -0.025502670 0.519866530 0.354695350 O3 O -0.253196050 0.593903860 0.423227090 O4 O 0.315819080 0.511485040 0.068160540 O5 O 0.029863090 0.601408780 0.100680200 N1 N 0.429405680 0.843117620 0.302323010 N2 N 0.513897900 0.842403480 0.184134560 N3 N -0.088956530 0.750984940 0.364037400 N4 N -0.124373140 0.611950750 0.381681700 N5 N 0.250714280 0.745744550 0.054708690 N6 N 0.197099190 0.609198650 0.077246400 C1 C 0.450195870 0.764027940 0.240754720 C2 C 0.286731640 0.789778670 0.350379060 C3 C 0.054128200 0.789250980 0.313779200 C4 C 0.611647570 0.765159580 0.129299100 C5 C 0.474171360 0.774287690 0.053805800 H1 H 0.431157180 0.950519820 0.296508770 H2 H 0.574053270 0.940607660 0.196855600 H3 H -0.184765340 0.820065890 0.384728020 H4 H 0.177049270 0.816894290 0.083363990 H5 H 0.306265620 0.855932910 0.399434040 H6 H 0.332949420 0.680730170 0.366060550 H7 H 0.006457380 0.895773590 0.293205540 H8 H 0.034675280 0.714526180 0.268026690 H9 H 0.626717460 0.653645590 0.146216740 H10 H 0.769090490 0.807799650 0.126466880 H11 H 0.478650180 0.881826240 0.031013070 H12 H 0.531246590 0.699797770 0.016126240 #END data_NPL2016_Tm_VALPII01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.2521 _cell_length_b 9.3946 _cell_length_c 20.7346 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.183388070 0.049213730 0.401471910 O2 O -0.151652010 -0.072764610 0.415523380 O3 O -0.313751010 0.018204510 0.456271110 O4 O 0.348087730 -0.097067300 0.280401530 O5 O 0.174447930 -0.015750050 0.251155970 N1 N 0.120038040 0.269472540 0.432911140 N2 N 0.317047730 0.232542410 0.403698310 N3 N -0.195177470 0.156111620 0.398155330 N4 N -0.220491120 0.024393640 0.426089640 N5 N 0.321719570 0.136619890 0.267086070 N6 N 0.277888950 -0.002567080 0.267290340 C1 C 0.205791200 0.173674350 0.412408900 C2 C 0.001741070 0.214778630 0.448141230 C3 C -0.071050210 0.192240900 0.386317700 C4 C 0.413980570 0.148330360 0.377703720 C5 C 0.428557580 0.165974890 0.304477300 H1 H 0.147334210 0.352389220 0.460006160 H2 H 0.321407750 0.339723880 0.402484750 H3 H -0.246946660 0.229470430 0.420330770 H4 H 0.251616980 0.203134110 0.272075150 H5 H -0.042261570 0.293061600 0.478951770 H6 H 0.007910040 0.113956480 0.474206830 H7 H -0.071639110 0.289539290 0.357511780 H8 H -0.031359140 0.107407200 0.357756840 H9 H 0.394419570 0.037514090 0.388780900 H10 H 0.497150510 0.177352420 0.401590650 H11 H 0.453011290 0.275452500 0.292406490 H12 H 0.499037060 0.096366260 0.287019460 #END data_NPL2016_Tm_VATRIT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 1/2+x,-y,1/2-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 1/2-x,+y,1/2+z 8 +x,1/2-y,1/2+z _cell_length_a 10.8146 _cell_length_b 19.2948 _cell_length_c 15.1072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757977960 0.124428360 0.100328710 C2 C 0.838397740 0.071066660 0.062538320 C3 C 0.915268700 0.032545440 0.113050560 C4 C 1.001380920 0.002728170 0.262550790 C5 C 1.002933960 0.014318130 0.352751200 C6 C 0.925431500 0.064726890 0.390254640 C7 C 0.847887520 0.103800950 0.337234900 C8 C 0.845554370 0.092407090 0.245240270 C9 C 0.922504830 0.041530180 0.207504090 N1 N 0.768563520 0.130847540 0.191997120 O1 O 0.767679250 0.153215030 0.368177670 O2 O 0.687034120 0.160986010 0.058383880 H1 H 0.832395610 0.064619450 -0.008464630 H2 H 0.973816030 -0.006519010 0.082798960 H3 H 1.060579460 -0.036270200 0.233104480 H4 H 1.063395340 -0.015559040 0.395253790 H5 H 0.925734220 0.073277140 0.461259380 H6 H 0.713698820 0.167000200 0.220438410 H7 H 0.791345120 0.166436220 0.427199280 C10 C 0.490319970 0.257990390 0.203195360 C11 C 0.390198150 0.300747330 0.238800090 C12 C 0.317146340 0.339928450 0.186247480 C13 C 0.259709810 0.382216610 0.034609890 C14 C 0.281316590 0.381680770 -0.055473890 C15 C 0.376818410 0.340927620 -0.090799600 C16 C 0.450709990 0.301323030 -0.035788160 C17 C 0.429380490 0.301417290 0.056115080 C18 C 0.333416270 0.342047150 0.091708120 N2 N 0.501984810 0.262058610 0.111368290 O3 O 0.545006480 0.259489410 -0.064363720 O4 O 0.559495460 0.221671930 0.246951450 H8 H 0.378595310 0.298928010 0.309887300 H9 H 0.243762120 0.371064900 0.214883100 H10 H 0.186050950 0.413444480 0.062403780 H11 H 0.224659820 0.412477830 -0.099559990 H12 H 0.393145420 0.340204500 -0.161684110 H13 H 0.571709880 0.233904420 0.084926000 H14 H 0.562239140 0.269414020 -0.125548160 #END data_NPL2016_Tm_VATRIT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3981 _cell_length_b 5.184 _cell_length_c 14.5998 _cell_angle_alpha 90.0 _cell_angle_beta 95.7801 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.918180800 0.026895440 0.092621050 O2 O 0.935694170 0.384575610 -0.206313550 C1 C 0.803397240 0.456239340 -0.087286430 C2 C 0.834469160 0.518860920 -0.176260380 C3 C 0.742529440 0.324010070 0.088572720 C4 C 0.764256160 0.705923060 -0.226987830 C5 C 0.850657530 0.191470140 0.052041380 C6 C 0.700158730 0.582354570 -0.050720540 C7 C 0.672702630 0.507273610 0.040199830 C8 C 0.661730290 0.833071740 -0.190464620 C9 C 0.629901380 0.771976610 -0.103509280 N1 N 0.872520990 0.269957880 -0.036534720 H1 H 0.954470210 0.454784440 -0.264517370 H2 H 0.722684280 0.266439970 0.156966290 H3 H 0.788745590 0.753304370 -0.295543110 H4 H 0.593383680 0.602488130 0.069497770 H5 H 0.607850490 0.978929890 -0.231194270 H6 H 0.550660470 0.868651400 -0.074897180 H7 H 0.948577730 0.184658550 -0.062344340 #END data_NPL2016_Tm_VAWDOM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.2005 _cell_length_b 6.5381 _cell_length_c 21.5015 _cell_angle_alpha 90.0 _cell_angle_beta 98.6083 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.330654110 0.871674970 1.000735180 Cl2 Cl 0.088583740 0.875269010 1.077610000 O1 O 0.573096480 0.743190860 1.102721140 O2 O 0.225002630 0.768573430 1.214724270 N1 N 0.418291190 0.765769630 1.170684410 C1 C 0.333244720 0.466449040 1.038455600 C2 C 0.337598510 0.691007930 1.064186210 C3 C 0.218835470 0.695288590 1.102721300 C4 C 0.164417090 0.470624210 1.095264960 C5 C 0.271704860 0.330996640 1.128930890 C6 C 0.371566150 0.327976080 1.095279780 C7 C 0.181709440 0.432085010 1.025848790 C8 C 0.460266350 0.737976270 1.112281310 C9 C 0.281335240 0.749321110 1.169957840 C10 C 0.509307140 0.798249780 1.227343310 C11 C 0.574943990 0.984522320 1.236923960 C12 C 0.662739720 1.015726170 1.292152430 C13 C 0.683286080 0.862174980 1.337474530 C14 C 0.616199890 0.676682780 1.327579180 C15 C 0.528928390 0.643939490 1.272290290 H1 H 0.389769540 0.449028370 0.999818520 H2 H 0.066178270 0.457097110 1.108529980 H3 H 0.266825580 0.257086180 1.173508830 H4 H 0.466926090 0.254207590 1.106943420 H5 H 0.155617840 0.276641150 1.010429510 H6 H 0.129025180 0.542022200 0.993073580 H7 H 0.557570990 1.102352160 1.201279960 H8 H 0.714673630 1.160153070 1.299818170 H9 H 0.751370710 0.887149960 1.380541110 H10 H 0.631785210 0.557391360 1.362879210 H11 H 0.475846610 0.500861670 1.263912640 #END data_NPL2016_Tm_VAWDOM11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 12.7023 _cell_length_b 18.9248 _cell_length_c 6.7137 _cell_angle_alpha 90.0 _cell_angle_beta 119.6198 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.128431360 0.201623950 0.873345300 Cl2 Cl 0.137512220 0.034295300 0.867835560 O1 O 0.395878470 0.243321850 1.237406390 O2 O 0.409775260 0.001795650 1.216073090 N1 N 0.431061410 0.123057110 1.255658190 C1 C 0.191538140 0.174019210 1.323724730 C2 C 0.230843770 0.159411620 1.139618200 C3 C 0.236070040 0.076645620 1.136356870 C4 C 0.200515770 0.055101530 1.321238560 C5 C 0.302216850 0.080344520 1.551846300 C6 C 0.296702050 0.150785430 1.553672510 C7 C 0.102927730 0.111849620 1.272538350 C8 C 0.359858620 0.183610320 1.211801360 C9 C 0.367265730 0.059287090 1.203764130 C10 C 0.558297550 0.126274840 1.333427640 C11 C 0.599730520 0.113496140 1.179993760 C12 C 0.723298640 0.117228250 1.256573920 C13 C 0.804076350 0.134157370 1.484181630 C14 C 0.761455450 0.147283600 1.636071200 C15 C 0.638062740 0.143284930 1.560895450 H1 H 0.158734430 0.227618640 1.313524850 H2 H 0.175592950 -0.000278830 1.308442330 H3 H 0.369709900 0.046197580 1.680869040 H4 H 0.358787620 0.186644110 1.684468220 H5 H 0.028185780 0.110909120 1.096594200 H6 H 0.068802130 0.109235460 1.392705760 H7 H 0.535693440 0.100508010 1.003655080 H8 H 0.756357930 0.107098410 1.138291880 H9 H 0.900227340 0.137217330 1.543089070 H10 H 0.824172040 0.160635790 1.812942340 H11 H 0.603192150 0.153409410 1.676250920 #END data_NPL2016_Tm_VIHGID # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.7694 _cell_length_b 9.4316 _cell_length_c 10.8494 _cell_angle_alpha 70.9069 _cell_angle_beta 77.5483 _cell_angle_gamma 74.3302 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.224549380 0.314130690 0.861599850 N1 N 0.339238950 0.284614940 1.069240110 N2 N 0.113190610 0.507164570 1.154877050 C1 C 0.508190970 0.273799660 0.867947660 C2 C 0.375630000 0.301651710 0.800579600 C3 C 0.401720020 0.315792500 0.665496180 C4 C 0.554468870 0.307429410 0.596029370 C5 C 0.685556680 0.284684300 0.659666190 C6 C 0.661469110 0.268574940 0.793368170 C7 C 0.484519340 0.256617360 1.009846150 C8 C 0.626811570 0.213340580 1.079817490 C9 C 0.640774200 0.305981940 1.152674420 C10 C 0.769079610 0.265020690 1.222491250 C11 C 0.883408060 0.129792790 1.222088680 C12 C 0.869456240 0.036269500 1.150692010 C13 C 0.742112070 0.078161060 1.079307150 C14 C 0.293863450 0.257256810 1.206054900 C15 C 0.168120470 0.369372090 1.247069550 C16 C 0.108781470 0.342818730 1.381320270 C17 C 0.170621930 0.208032010 1.472730090 C18 C 0.293609520 0.096789020 1.432036770 C19 C 0.354436460 0.121981950 1.299287510 H1 H 0.231789080 0.304556470 0.954828220 H2 H -0.002913200 0.556131080 1.176632640 H3 H 0.142099390 0.500084080 1.061318910 H4 H 0.298426730 0.335027460 0.617845160 H5 H 0.571901100 0.319690110 0.491348970 H6 H 0.804765860 0.280439530 0.604933780 H7 H 0.762435700 0.252939670 0.842330220 H8 H 0.550394150 0.409735110 1.154467310 H9 H 0.779286840 0.338054800 1.278044380 H10 H 0.982806150 0.097407310 1.277355530 H11 H 0.957581430 -0.069362580 1.150545000 H12 H 0.730838660 0.005213310 1.024099180 H13 H 0.013577530 0.429495170 1.413246330 H14 H 0.122232440 0.189579510 1.576080710 H15 H 0.340956330 -0.009129760 1.502918530 H16 H 0.448267670 0.035563810 1.266340540 #END data_NPL2016_Tm_VIHGID01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5432 _cell_length_b 20.9039 _cell_length_c 14.5318 _cell_angle_alpha 90.0 _cell_angle_beta 97.6956 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.667673120 0.196730810 0.807227450 N1 N 0.886818340 0.252425920 0.841179950 N2 N 0.847950090 0.379098800 0.873983090 C1 C 0.844875140 0.153565120 0.912190790 C2 C 0.716092570 0.151877690 0.867670150 C3 C 0.635449120 0.101805210 0.887146190 C4 C 0.678401680 0.055385690 0.951778500 C5 C 0.803183410 0.057574070 0.998694100 C6 C 0.884485440 0.105999500 0.978513520 C7 C 0.933603270 0.203117650 0.888309240 C8 C 1.073498320 0.196239140 0.920265070 C9 C 1.140514180 0.247460680 0.965722800 C10 C 1.271559340 0.242991970 0.993228480 C11 C 1.337559860 0.187793580 0.974217190 C12 C 1.271665690 0.136847930 0.928248280 C13 C 1.140074280 0.140889530 0.901772200 C14 C 0.961018110 0.297415580 0.799667630 C15 C 0.932317010 0.362571690 0.811756810 C16 C 0.997214360 0.408818110 0.766444000 C17 C 1.087464360 0.391044020 0.709755820 C18 C 1.114872460 0.326639640 0.697282140 C19 C 1.051557510 0.280227350 0.742304510 H1 H 0.736802220 0.229139520 0.805703230 H2 H 0.783901740 0.344289530 0.882695640 H3 H 0.806028920 0.422261110 0.861655330 H4 H 0.538678650 0.101444580 0.851086030 H5 H 0.614099800 0.017380540 0.966508940 H6 H 0.835972070 0.021800890 1.050330890 H7 H 0.980893330 0.107996210 1.014813660 H8 H 1.089235170 0.290600980 0.979301400 H9 H 1.322419000 0.282773330 1.028948680 H10 H 1.439961810 0.184570230 0.995091720 H11 H 1.322622860 0.093957020 0.912889670 H12 H 1.088859710 0.101357910 0.865690960 H13 H 0.976469060 0.459007620 0.776316240 H14 H 1.136140700 0.427672190 0.674972360 H15 H 1.184317580 0.312613520 0.652514860 H16 H 1.070835010 0.229965350 0.732707380 O2 O 0.314054200 0.057200280 0.738453000 N3 N 0.095890640 0.000240450 0.699736430 N4 N 0.131953270 -0.123622260 0.649503830 C20 C 0.139221250 0.099654960 0.630638980 C21 C 0.267108110 0.101616150 0.676654620 C22 C 0.347960680 0.151764260 0.657912830 C23 C 0.305525000 0.198294690 0.593265670 C24 C 0.181012910 0.196289580 0.545863030 C25 C 0.099521080 0.147690560 0.565172390 C26 C 0.050360930 0.049766250 0.652871720 C27 C -0.089141800 0.056945370 0.619425640 C28 C -0.149946280 0.011565140 0.558089480 C29 C -0.279822020 0.017196120 0.526293180 C30 C -0.350024700 0.067882590 0.555961230 C31 C -0.289682780 0.113291010 0.616952650 C32 C -0.159351710 0.108187640 0.647982480 C33 C 0.018411960 -0.047258110 0.732988670 C34 C 0.045228020 -0.111290520 0.711678110 C35 C -0.023783830 -0.160202910 0.748043380 C36 C -0.116241080 -0.146127230 0.804804860 C37 C -0.141833430 -0.082867050 0.826302750 C38 C -0.074365010 -0.033791870 0.790198050 H17 H 0.246034740 0.024043280 0.737681000 H18 H 0.198262410 -0.088899320 0.647085230 H19 H 0.171039360 -0.167791110 0.654528070 H20 H 0.444270830 0.152296600 0.694775100 H21 H 0.369951400 0.236410820 0.579171020 H22 H 0.148486670 0.232436050 0.494738240 H23 H 0.002914860 0.145953650 0.529096320 H24 H -0.095144180 -0.028192210 0.536277090 H25 H -0.326366760 -0.018128930 0.478669730 H26 H -0.451414860 0.072006970 0.531547370 H27 H -0.343962010 0.152777030 0.640179770 H28 H -0.111852860 0.143699240 0.694855440 H29 H -0.004548550 -0.209509600 0.731096680 H30 H -0.168142650 -0.184813950 0.832520420 H31 H -0.213114410 -0.071784740 0.871075840 H32 H -0.092110400 0.015609930 0.806834700 #END data_NPL2016_Tm_VOBNAB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.6738 _cell_length_b 9.3538 _cell_length_c 7.8085 _cell_angle_alpha 90.0 _cell_angle_beta 99.0439 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.194579870 0.913951720 0.184213160 N2 N 0.264077590 0.958070880 0.287002800 N3 N 0.324680120 1.033281570 0.227474870 N4 N 0.278682780 0.934524670 -0.335707410 C1 C 0.318831990 1.059904650 0.057287570 C2 C 0.247301670 1.013652890 -0.058991190 C3 C 0.182871220 0.943753500 0.013042120 C4 C 0.394256850 1.134092240 -0.000091630 C5 C 0.242718350 1.040301380 -0.250879890 C6 C 0.100291200 0.895141040 -0.088163180 C7 C 0.051531700 0.985379060 -0.208998380 C8 C -0.027666060 0.939344080 -0.297782120 C9 C -0.058704770 0.803826450 -0.266911890 C10 C -0.010830850 0.714395940 -0.144996400 C11 C 0.067840200 0.760257230 -0.054574420 O1 O 0.214499940 1.151105490 -0.318879230 H1 H 0.420763160 1.069281940 -0.095683560 H2 H 0.443817320 1.152943230 0.111728540 H3 H 0.374103680 1.235887300 -0.062455990 H4 H 0.289996850 0.837635990 -0.280455190 H5 H 0.274424230 0.940803800 -0.465819320 H6 H 0.075290980 1.091009380 -0.232573920 H7 H -0.065302770 1.010000490 -0.390422650 H8 H -0.120330730 0.768259930 -0.336610800 H9 H -0.035207960 0.609387570 -0.119536690 H10 H 0.104672700 0.693261250 0.043321270 #END data_NPL2016_Tm_VOBNAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.4647 _cell_length_b 14.8311 _cell_length_c 7.5286 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.771718050 0.888368590 0.118393170 N2 N 0.701491020 0.812337790 0.126354640 N3 N 0.562617900 0.810902420 0.146111250 N4 N 0.507229310 1.107196870 0.320010330 C1 C 0.489776190 0.888153960 0.158414790 C2 C 0.558592810 0.971672740 0.153179540 C3 C 0.705629850 0.968699180 0.136690200 C4 C 0.333403580 0.878459670 0.184402670 C5 C 0.472175810 1.056502410 0.176499490 C6 C 0.801430560 1.047613890 0.137640140 C7 C 0.760484220 1.131665990 0.070042910 C8 C 0.853562660 1.204097000 0.073767460 C9 C 0.987987370 1.193946030 0.146569850 C10 C 1.029752610 1.110492360 0.213350760 C11 C 0.937589860 1.037599040 0.208001640 O1 O 0.381004620 1.077798250 0.070475340 H1 H 0.305765880 0.892172640 0.323070300 H2 H 0.303055670 0.809340740 0.154276460 H3 H 0.275351860 0.925729640 0.101193890 H4 H 0.572392220 1.085337770 0.416492450 H5 H 0.453486270 1.164548190 0.344824530 H6 H 0.657852950 1.139988100 0.008916350 H7 H 0.821335260 1.268392440 0.018748390 H8 H 1.060163120 1.250648360 0.149934280 H9 H 1.134485940 1.102032800 0.269021550 H10 H 0.969559210 0.972145850 0.256979620 #END data_NPL2016_Tm_VUFGEI # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.8073 _cell_length_b 9.2621 _cell_length_c 11.0954 _cell_angle_alpha 90.0 _cell_angle_beta 113.0019 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.231576480 0.871103960 0.636653030 O2 O 0.388720880 1.075913230 0.362448290 O3 O 0.770283890 1.125063680 0.361793320 O4 O 0.608537570 0.923584000 0.637004490 N1 N 0.312152150 1.056807470 0.542293270 N2 N 0.686165270 0.943734300 0.457722570 C1 C 0.222448460 0.941548620 0.541767900 C2 C 0.112486360 0.919618310 0.400975130 C3 C 0.124628790 1.058922690 0.331717350 C4 C 0.280954990 1.118625640 0.413531910 C5 C 0.410345500 0.925952250 0.350069580 C6 C 0.438788640 1.095174810 0.660355910 C7 C 0.290582390 1.283620660 0.413752830 C8 C 0.197016130 1.363425730 0.475106230 C9 C 0.217916580 1.527123610 0.474637740 C10 C 0.777522020 1.056932230 0.457391860 C11 C 0.888657700 1.078353410 0.597574230 C12 C 0.873140750 0.942024700 0.669078130 C13 C 0.716890520 0.881951150 0.586602150 C14 C 0.588456050 1.073586120 0.651236870 C15 C 0.559391740 0.905553120 0.339616880 C16 C 0.708391720 0.716803240 0.584424320 C17 C 0.803689250 0.639314160 0.523496790 C18 C 0.785291320 0.475263090 0.523808100 H1 H 0.002448890 0.899332820 0.399656270 H2 H 0.145604540 0.823602350 0.362041310 H3 H 0.111882670 1.044337940 0.230372960 H4 H 0.041396200 1.136249870 0.332744300 H5 H 0.407816340 0.866762260 0.434086250 H6 H 0.323888640 0.882902490 0.260464780 H7 H 0.430601240 1.208109140 0.685981510 H8 H 0.431267660 1.027117090 0.737742190 H9 H 0.407137230 1.313655900 0.464047630 H10 H 0.259136710 1.317147330 0.311914220 H11 H 0.224492010 1.325588520 0.575255040 H12 H 0.079692850 1.338179760 0.421458860 H13 H 0.144843860 1.583521690 0.512219130 H14 H 0.332041050 1.557953060 0.534943350 H15 H 0.193047060 1.566658720 0.375362870 H16 H 0.999318290 1.095371640 0.599234300 H17 H 0.858283330 1.176640210 0.635674950 H18 H 0.883793000 0.960304510 0.769416960 H19 H 0.956432140 0.862888810 0.671784370 H20 H 0.591664580 1.132388830 0.567211870 H21 H 0.674995560 1.115494100 0.741265990 H22 H 0.567958000 0.792950720 0.313253860 H23 H 0.566051780 0.974495810 0.262434030 H24 H 0.592185550 0.686163880 0.532889290 H25 H 0.738872990 0.681570780 0.685724430 H26 H 0.776083180 0.677530110 0.423447230 H27 H 0.920562040 0.666095460 0.577504370 H28 H 0.859028350 0.420546870 0.485935120 H29 H 0.671599060 0.442980250 0.463623190 H30 H 0.811001550 0.435236650 0.623062360 #END data_NPL2016_Tm_VUFGEI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 22.6809 _cell_length_b 6.6956 _cell_length_c 12.7611 _cell_angle_alpha 90.0 _cell_angle_beta 98.8553 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.171030200 0.917853600 0.289296980 O2 O 0.207903130 1.446760770 0.490589260 O3 O 0.329260000 1.583284560 0.710465000 O4 O 0.292015210 1.053265600 0.509738570 N1 N 0.167301690 1.130670890 0.430147470 N2 N 0.332685820 1.369693180 0.569856150 C1 C 0.161516840 1.081061310 0.324285040 C2 C 0.140982270 1.267384640 0.260289330 C3 C 0.123615930 1.415047980 0.341909690 C4 C 0.154520870 1.338686730 0.451438510 C5 C 0.251436470 1.462179600 0.422169350 C6 C 0.188609450 0.986188330 0.512109140 C7 C 0.116303840 1.362105510 0.539696300 C8 C 0.058159610 1.242360070 0.525343500 C9 C 0.027020950 1.254229380 0.623369530 C10 C 0.338090360 1.419321720 0.675675320 C11 C 0.358430110 1.233049060 0.739908500 C12 C 0.376373860 1.086098800 0.658456150 C13 C 0.345354610 1.161420910 0.548754950 C14 C 0.248360850 1.039440650 0.577967380 C15 C 0.311421530 1.513976070 0.487794980 C16 C 0.383591110 1.136576610 0.460619690 C17 C 0.441771970 1.256111680 0.474467950 C18 C 0.472768710 1.243217440 0.376308740 H1 H 0.104441780 1.228474790 0.197746270 H2 H 0.177921570 1.319845230 0.221742950 H3 H 0.075450270 1.414219510 0.340202760 H4 H 0.136901960 1.568787850 0.330122160 H5 H 0.239785290 1.581005570 0.363276330 H6 H 0.255006060 1.321125360 0.380675750 H7 H 0.155818440 0.966537950 0.565883090 H8 H 0.192470950 0.845489650 0.470593280 H9 H 0.107030620 1.521495180 0.546365510 H10 H 0.143944000 1.320795160 0.614552550 H11 H 0.027839450 1.298124600 0.456508260 H12 H 0.066911150 1.086251430 0.507788960 H13 H -0.016354430 1.179788790 0.609754340 H14 H 0.053945970 1.184208860 0.692072070 H15 H 0.019459860 1.409587210 0.644331270 H16 H 0.394711020 1.272563080 0.802802890 H17 H 0.321350820 1.179842830 0.777851770 H18 H 0.424545530 1.088837090 0.660343320 H19 H 0.363581370 0.931829180 0.670283940 H20 H 0.260095380 0.920897220 0.637008410 H21 H 0.244683610 1.180915880 0.618936930 H22 H 0.344099270 1.532545760 0.433719760 H23 H 0.307990390 1.655056570 0.529206660 H24 H 0.392805010 0.977021020 0.454584440 H25 H 0.355955540 1.177010480 0.385607860 H26 H 0.472158750 1.200792690 0.543328190 H27 H 0.433084330 1.412419280 0.491700060 H28 H 0.516173350 1.317499290 0.389583860 H29 H 0.445788540 1.312817850 0.307534310 H30 H 0.480245800 1.087634830 0.355655910 #END data_NPL2016_Tm_VUJZAB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.281 _cell_length_b 7.3126 _cell_length_c 10.0248 _cell_angle_alpha 79.7849 _cell_angle_beta 86.0086 _cell_angle_gamma 83.861 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.193171910 0.145200090 0.454948520 N1 N 0.338581340 0.218781690 0.188367130 N2 N 0.680734060 0.114965810 0.192244980 N3 N 0.583736980 0.088888580 0.319434770 N4 N 0.140401920 0.299543820 0.141401550 C1 C 0.568317090 0.246986250 -0.035415730 C2 C 0.412272320 0.343286030 -0.121860870 C3 C 0.461639370 0.388282370 -0.260610020 C4 C 0.665152660 0.338556060 -0.314660740 C5 C 0.821112710 0.242710480 -0.228890940 C6 C 0.773662530 0.197176890 -0.090597940 C7 C 0.529796580 0.195324800 0.111894010 C8 C 0.372759110 0.149314540 0.324167880 H1 H 0.254034080 0.381162550 -0.080110050 H2 H 0.339607460 0.462760280 -0.326524700 H3 H 0.702499970 0.373926760 -0.422758870 H4 H 0.980105330 0.203321860 -0.270103010 H5 H 0.893825320 0.122896180 -0.023524370 H6 H 0.031680800 0.205090190 0.173375740 H7 H 0.095757410 0.408652850 0.191213560 H8 H 0.666186650 0.024376360 0.399972510 #END data_NPL2016_Tm_VUJZAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.4807 _cell_length_b 24.5509 _cell_length_c 7.2316 _cell_angle_alpha 90.0 _cell_angle_beta 103.6955 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.096406630 0.006386230 0.801834750 N1 N 0.464636860 0.078064580 0.762620380 N2 N 0.262501590 0.045832890 0.497574120 N3 N 0.435176820 0.080493660 0.453635720 N4 N 0.547226370 0.088204680 0.957374430 C1 C 0.766853980 0.139031750 0.633564090 C2 C 0.559384940 0.100186410 0.617044570 C3 C 0.858795840 0.148370600 0.470814780 C4 C 0.270258900 0.042485300 0.685488500 C5 C 1.051989390 0.185254370 0.476357740 C6 C 1.156743230 0.213438760 0.643847140 C7 C 0.872151970 0.167490940 0.801336160 C8 C 1.066061130 0.204424030 0.805340050 H1 H 0.137094690 0.026184690 0.395034970 H2 H 0.776612840 0.126351970 0.341480730 H3 H 0.632767460 0.053668270 1.018981670 H4 H 0.390011210 0.092941550 1.007958690 H5 H 1.121603750 0.191995830 0.349923560 H6 H 1.308030230 0.242178910 0.648040120 H7 H 0.802526140 0.160365560 0.926876140 H8 H 1.146117850 0.226254660 0.935836740 #END data_NPL2016_Tm_VUNYUY10 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 8.2935 _cell_length_b 21.1336 _cell_length_c 12.1638 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.224481140 0.363906880 0.858480190 O1 O 0.359935870 0.375073350 1.024075610 O2 O 0.066432140 0.383194480 0.704939060 O3 O -0.016198900 0.287972780 0.942959000 O4 O 0.110707040 0.199597040 0.885747070 C1 C 0.133776530 0.466084920 0.837460380 C2 C 0.064150530 0.521818330 0.801330610 C3 C 0.086847880 0.575822020 0.865895380 C4 C 0.176653330 0.573353240 0.963021180 C5 C 0.246667080 0.516798470 0.998762540 C6 C 0.223382970 0.463628970 0.934344180 C7 C 0.280947170 0.397440650 0.950417470 C8 C 0.131011170 0.401578860 0.787831820 C9 C 0.239025930 0.296530700 0.847082830 C10 C 0.095003160 0.262707590 0.897697400 H1 H -0.005316330 0.523116680 0.725987220 H2 H 0.033888740 0.620340670 0.840450000 H3 H 0.191914730 0.615996340 1.011359820 H4 H 0.316294220 0.514263050 1.073941670 H5 H 0.247011320 0.284077550 0.760214160 H6 H 0.348463860 0.280814260 0.888671600 H7 H 0.019736640 0.179712400 0.921780640 #END data_NPL2016_Tm_VUNYUY11 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5247 _cell_length_b 11.4283 _cell_length_c 12.2244 _cell_angle_alpha 85.6955 _cell_angle_beta 88.2574 _cell_angle_gamma 72.3076 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.499645010 0.691441530 0.168686910 O2 O 0.862479610 0.289083340 0.218532840 O3 O 0.745387570 0.501030330 0.513067850 O4 O 0.952299010 0.485850890 0.373631800 N1 N 0.680714790 0.492974260 0.222275640 C1 C 0.606697290 0.593585260 0.146626970 C2 C 0.793604000 0.388842730 0.172094730 C3 C 0.687997090 0.551472480 0.038408000 C4 C 0.800340700 0.429641830 0.053669920 C5 C 0.894244070 0.365699840 -0.033042760 C6 C 0.872812930 0.428168820 -0.136931160 C7 C 0.760187620 0.550317190 -0.152215130 C8 C 0.665358970 0.614005060 -0.064090220 C9 C 0.633957780 0.492724320 0.337117520 C10 C 0.798574930 0.491523960 0.406836290 H1 H 0.852270840 0.501857080 0.554822310 H2 H 0.980911910 0.271022530 -0.020179240 H3 H 0.944525890 0.381278100 -0.206853350 H4 H 0.746297730 0.596206920 -0.233746910 H5 H 0.577458580 0.708585330 -0.074896680 H6 H 0.518549910 0.575466250 0.350364360 H7 H 0.589905280 0.412178340 0.363254910 O5 O 0.821544130 0.779369740 0.325553110 O6 O 0.517650710 1.193351190 0.280988460 O7 O 0.775627220 0.956846100 -0.008708370 O8 O 0.924170700 1.008069580 0.128898510 N2 N 0.653422820 0.982256400 0.278292260 C11 C 0.758156840 0.884784160 0.348989010 C12 C 0.603498360 1.095878270 0.326132150 C13 C 0.768908410 0.940986770 0.453818550 C14 C 0.676818200 1.066907100 0.440155340 C15 C 0.664468340 1.143651850 0.524221790 C16 C 0.748262540 1.090096480 0.623818760 C17 C 0.840578390 0.963872780 0.637509720 C18 C 0.852142050 0.887085690 0.552051510 C19 C 0.627078810 0.970276610 0.164301460 C20 C 0.794442870 0.981010970 0.095780520 H8 H 0.879890930 0.969218180 -0.051246660 H9 H 0.592745920 1.241342860 0.512568350 H10 H 0.741910790 1.147228660 0.691549790 H11 H 0.904360810 0.925119030 0.715642170 H12 H 0.923536720 0.789200770 0.561594940 H13 H 0.606436770 0.881376010 0.153888160 H14 H 0.503589730 1.043385530 0.135277400 #END data_NPL2016_Tm_VUPTAC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.3309 _cell_length_b 6.0259 _cell_length_c 11.8278 _cell_angle_alpha 90.0 _cell_angle_beta 91.8913 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.198516650 0.666471300 0.098679480 N2 N -0.051430030 0.490694670 0.188170960 N3 N 0.096345120 0.335295140 0.152435060 N4 N 0.317744820 0.829727360 0.047080450 N5 N -0.089197420 0.885676470 0.166248700 C1 C 0.012236290 0.685361000 0.154675320 C2 C 0.241840060 0.441695820 0.100038580 H1 H 0.376017320 0.939066040 0.105464910 H2 H 0.229002900 0.911281850 -0.012682760 H3 H 0.006330090 1.019546330 0.172308880 H4 H -0.206368290 0.887457670 0.221935650 H5 H 0.380114460 0.373618610 0.062162450 #END data_NPL2016_Tm_VUPTAC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 5.6739 _cell_length_b 11.3942 _cell_length_c 13.8895 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.044744100 0.407338980 0.141674000 N2 N 0.076294250 0.598178330 0.122656930 N3 N 0.261612800 0.544257280 0.073237640 N4 N 0.372637540 0.343333680 0.044323930 N5 N -0.051407630 0.299185730 0.167793990 C1 C -0.049442160 0.516187520 0.162256660 C2 C 0.237733190 0.431203970 0.085092920 H1 H 0.522642230 0.375104260 0.014892850 H2 H 0.408346980 0.274190990 0.087636750 H3 H 0.059732470 0.256885680 0.213378810 H4 H -0.077788020 0.249539680 0.108039530 H5 H -0.204691600 0.526684010 0.206111420 #END data_NPL2016_Tm_VURYOW # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 4.1751 _cell_length_b 16.9772 _cell_length_c 17.7974 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.949294840 0.632627900 0.007706300 N2 N 0.981851600 0.436692150 0.085698830 N3 N 0.883279800 0.271990840 0.211543310 C1 C 1.021917550 0.555789470 0.012318410 C2 C 1.199845860 0.517046900 -0.043125540 C3 C 1.305065490 0.559616180 -0.104952010 C4 C 1.230432380 0.639361680 -0.109806100 C5 C 1.052010840 0.672812090 -0.051902370 C6 C 0.901697690 0.512718650 0.079445650 C7 C 0.711179660 0.551111390 0.132753430 C8 C 0.603234920 0.508399240 0.194279610 C9 C 0.686630360 0.429547350 0.201091290 C10 C 0.877980390 0.395785940 0.145160240 C11 C 0.971465800 0.311341560 0.149525060 C12 C 1.140181870 0.275343670 0.090903420 C13 C 1.220013610 0.196272920 0.097297390 C14 C 1.129563210 0.155370370 0.161675210 C15 C 0.961559220 0.196128400 0.216974770 H1 H 1.251227210 0.455074930 -0.036414050 H2 H 1.443204640 0.531060330 -0.148744860 H3 H 1.307650410 0.674859510 -0.157008200 H4 H 0.988455270 0.734840120 -0.053482870 H5 H 0.654087740 0.612587940 0.124572560 H6 H 0.454886760 0.536336850 0.236571440 H7 H 0.610100960 0.393504460 0.247791350 H8 H 1.204285380 0.309924140 0.042212980 H9 H 1.350574370 0.166908030 0.052718000 H10 H 1.186785030 0.093633010 0.169047720 H11 H 0.886195390 0.166428710 0.268068850 #END data_NPL2016_Tm_VURYOW02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1784 _cell_length_b 16.4947 _cell_length_c 14.0778 _cell_angle_alpha 90.0 _cell_angle_beta 109.7698 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659812030 0.100632360 0.769516460 C2 C 0.640172620 0.124555110 0.670258700 C3 C 0.543373060 0.092993680 0.595039830 C4 C 0.471225990 0.039120920 0.621720360 C5 C 0.498524830 0.018197830 0.723434530 C6 C 0.422760560 -0.038149410 0.756022240 C7 C 0.433756470 -0.044227380 0.857959800 C8 C 0.359312030 -0.096290630 0.884503170 C9 C 0.276992270 -0.140472790 0.809829090 C10 C 0.272018020 -0.130711960 0.709734390 C11 C 0.184912980 -0.176277300 0.626881960 C12 C 0.173699910 -0.162590940 0.525920120 C13 C 0.090473180 -0.206017400 0.451183350 C14 C 0.020903180 -0.261640680 0.479010750 C15 C 0.038334040 -0.271061240 0.581390840 N1 N 0.591182950 0.049053420 0.796203150 N2 N 0.343044900 -0.080170360 0.683762150 N3 N 0.117817510 -0.229741350 0.653887690 H1 H 0.734147770 0.124026370 0.830522360 H2 H 0.698851800 0.166745630 0.652896600 H3 H 0.524306950 0.110309740 0.516818740 H4 H 0.394985710 0.012740490 0.566498040 H5 H 0.499822430 -0.008715810 0.912894040 H6 H 0.365200350 -0.102240480 0.962761880 H7 H 0.217053110 -0.182000240 0.826080190 H8 H 0.230375140 -0.118906900 0.508722180 H9 H 0.079929830 -0.196638310 0.372368560 H10 H -0.045106590 -0.296848560 0.423245680 H11 H -0.014065570 -0.313825350 0.606363790 C16 C 0.456281230 0.242508110 0.822952170 C17 C 0.424285350 0.260616330 0.720543180 C18 C 0.322954870 0.225507920 0.655122140 C19 C 0.258484600 0.174275340 0.694223540 C20 C 0.297718690 0.159547650 0.798240780 C21 C 0.231351530 0.105489640 0.843913540 C22 C 0.265461360 0.096545620 0.948744820 C23 C 0.200016250 0.046081270 0.987857480 C24 C 0.103433000 0.006352660 0.922448760 C25 C 0.075524620 0.018745930 0.818622960 C26 C -0.026235170 -0.023150440 0.745319450 C27 C -0.046184860 -0.019356050 0.641508880 C28 C -0.141878630 -0.059823740 0.576072940 C29 C -0.214694300 -0.102868090 0.615757340 C30 C -0.187533560 -0.103449240 0.720122720 N4 N 0.395208910 0.193455490 0.861488610 N5 N 0.138456750 0.067220720 0.780628410 N6 N -0.095921580 -0.064945770 0.783797950 H12 H 0.534656470 0.268676070 0.876603890 H13 H 0.477246220 0.300982670 0.693351860 H14 H 0.294544150 0.238027750 0.574842010 H15 H 0.179016430 0.145557650 0.647040740 H16 H 0.341445530 0.128909040 0.995999880 H17 H 0.224110900 0.037776900 1.068732210 H18 H 0.049135980 -0.033387580 0.948612980 H19 H 0.013314700 0.014875180 0.614924540 H20 H -0.159374270 -0.057975940 0.495310370 H21 H -0.290346660 -0.135295860 0.567515400 H22 H -0.241911910 -0.136442050 0.754216190 #END data_NPL2016_Tm_WACHEP # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.1647 _cell_length_b 17.0958 _cell_length_c 16.1143 _cell_angle_alpha 90.0 _cell_angle_beta 93.5731 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.958691900 0.264066110 0.838744600 C2 C 0.747663710 0.214702020 0.847047090 C3 C 0.696573450 0.188216950 0.926011170 C4 C 0.855981630 0.210691060 0.994888340 C5 C 1.068799640 0.259218880 0.985203110 C6 C 1.121742500 0.286324060 0.906699160 C7 C 0.955305180 0.457483230 0.763845830 C8 C 0.899328890 0.485414590 0.842744350 C9 C 1.010793800 0.553177230 0.876212710 C10 C 1.186277510 0.594238170 0.830765750 C11 C 1.244254780 0.568969000 0.752106020 C12 C 1.127631740 0.501708620 0.718727750 N1 N 0.847760340 0.387472690 0.730686360 O1 O 1.290820730 0.324633450 0.738872660 O2 O 0.894064580 0.250616600 0.676597350 Cl1 Cl 0.671006950 0.435749070 0.899553980 Cl2 Cl 1.193444030 0.473974020 0.618268210 S1 S 1.019314920 0.302326610 0.738424690 H1 H 0.629200890 0.196965120 0.792526300 H2 H 0.533452900 0.149610190 0.933667750 H3 H 0.815333280 0.189785290 1.056209550 H4 H 1.193783760 0.275896440 1.038758690 H5 H 1.286822790 0.323584340 0.897494250 H6 H 0.960669780 0.572948800 0.936898000 H7 H 1.276418750 0.646798600 0.856558120 H8 H 1.377443780 0.601258610 0.715867010 H9 H 0.655820780 0.379681740 0.737155030 #END data_NPL2016_Tm_WACHEP02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.1012 _cell_length_b 14.4839 _cell_length_c 18.6139 _cell_angle_alpha 90.0 _cell_angle_beta 95.3983 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.388795700 0.557255960 0.646008750 Cl2 Cl 0.958112520 0.826664240 0.527118380 S1 S 0.614878730 0.784285350 0.708308060 O1 O 0.334868460 0.773157920 0.687574320 O2 O 0.738024600 0.763402160 0.780058250 N1 N 0.770880410 0.715704570 0.651030340 C1 C 0.650196490 0.694390120 0.581794560 C2 C 0.709482170 0.742365950 0.519758110 C3 C 0.706951400 0.899649140 0.687003030 C4 C 0.924291950 0.940083030 0.725474300 C5 C 0.460530880 0.624020600 0.572617320 C6 C 0.585311610 0.722838170 0.451922350 C7 C 0.852391960 1.075929290 0.651077800 C8 C 0.558010070 0.946118310 0.631815180 C9 C 0.331101120 0.604838300 0.505158750 C10 C 0.997054120 1.028905880 0.706863870 C11 C 0.393110370 0.654502650 0.445188770 C12 C 0.632638360 1.034854050 0.613916880 H1 H 0.966989890 0.728025800 0.654613590 H2 H 1.030793590 0.902763280 0.769354030 H3 H 0.638521560 0.760956710 0.405505600 H4 H 0.909791860 1.145126870 0.636930940 H5 H 0.386689410 0.913184870 0.604235890 H6 H 0.184777990 0.550637240 0.500162840 H7 H 1.165453610 1.061586430 0.736290280 H8 H 0.292875670 0.639250010 0.392645090 H9 H 0.519034620 1.072006400 0.571115150 #END data_NPL2016_Tm_WACHEP03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.5824 _cell_length_b 12.7138 _cell_length_c 12.4946 _cell_angle_alpha 90.0 _cell_angle_beta 110.7576 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.475881270 0.351073250 0.091097590 Cl1 Cl 0.285936860 0.568481610 0.222036800 Cl2 Cl 0.109653970 0.261455710 -0.103828360 N1 N 0.320087510 0.427214580 0.036433660 O1 O 0.566839000 0.377703500 0.023385600 O2 O 0.423780760 0.245288120 0.099840960 C1 C 0.567862610 0.400242670 0.232927330 C2 C 0.195011320 0.407096080 0.068105570 C3 C 0.090616850 0.329543760 0.011050270 C4 C 0.654502470 0.490816050 0.248343810 C5 C 0.166136670 0.465062110 0.153695100 C6 C 0.540252680 0.351911050 0.323331190 C7 C 0.043144820 0.445049910 0.184662100 C8 C -0.054431340 0.364816770 0.129624990 C9 C 0.601696780 0.395617870 0.432147820 C10 C 0.715186950 0.533617070 0.357473630 C11 C 0.688170890 0.486414630 0.449027810 C12 C -0.031544350 0.307379410 0.042675920 H1 H 0.675506220 0.525566960 0.176406870 H2 H 0.472748180 0.281426120 0.307875500 H3 H 0.025141290 0.491700230 0.250960650 H4 H -0.150048070 0.347813880 0.153746430 H5 H 0.581862890 0.358779540 0.503624910 H6 H 0.783702260 0.603652500 0.371184930 H7 H 0.735382060 0.520308600 0.533864700 H8 H -0.108727870 0.246384520 -0.002236720 H9 H 0.344408660 0.504115890 0.031393870 #END data_NPL2016_Tm_WANMUU # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,2/3+z 3 -x+y,-x,1/3+z _cell_length_a 16.8656 _cell_length_b 16.8656 _cell_length_c 6.1301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118399580 0.163851050 0.535983490 C2 C 0.126821250 0.226749780 0.375748400 C3 C 0.203045110 0.313987550 0.369589670 C4 C 0.272513000 0.339956390 0.523187350 C5 C 0.264995530 0.277958500 0.682929710 C6 C 0.188508400 0.190664120 0.689165300 O1 O 0.042403640 0.079366550 0.535523370 Cl1 Cl 0.039842310 0.194500640 0.181585310 H1 H 0.050024180 0.043159100 0.646078570 H2 H 0.207400850 0.360969590 0.243657350 H3 H 0.331807860 0.408058290 0.517324580 H4 H 0.318535630 0.297236760 0.803446800 H5 H 0.182457820 0.142315260 0.814151020 C7 C 0.498926610 0.238348740 0.040581700 C8 C 0.444298840 0.238286280 0.212592740 C9 C 0.352822540 0.170847870 0.227514060 C10 C 0.314256660 0.101897210 0.071141350 C11 C 0.367941590 0.101099020 -0.100231630 C12 C 0.459496890 0.168843020 -0.115276250 O2 O 0.588032640 0.305969220 0.032687180 Cl2 Cl 0.492405480 0.324598090 0.410397590 H6 H 0.617261130 0.291641230 -0.083441440 H7 H 0.312481170 0.172831950 0.362451010 H8 H 0.242914650 0.049449710 0.083896430 H9 H 0.338831940 0.047853530 -0.223036180 H10 H 0.501359270 0.168479530 -0.249425500 C13 C 0.396012210 0.831942790 0.520010280 C14 C 0.380898640 0.879082410 0.352047630 C15 C 0.434264390 0.973577710 0.334396330 C16 C 0.504014760 1.022796060 0.484045430 C17 C 0.519802160 0.976674620 0.651410250 C18 C 0.466166280 0.882031550 0.669116040 O3 O 0.341836550 0.739418380 0.530727370 Cl3 Cl 0.293446100 0.817612490 0.162829940 H11 H 0.364998550 0.718088100 0.646660410 H12 H 0.420745990 1.007914960 0.202709630 H13 H 0.545435180 1.096461800 0.469231110 H14 H 0.573851880 1.014091780 0.768970960 H15 H 0.478302850 0.846018800 0.800042990 #END data_NPL2016_Tm_WANMUU01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.7698 _cell_length_b 4.9103 _cell_length_c 19.1664 _cell_angle_alpha 90.0 _cell_angle_beta 94.5764 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.794409090 0.472690910 0.218436580 Cl1 Cl 0.747723780 0.114227730 0.095513340 C1 C 0.949061240 0.492844290 0.177331840 C2 C 0.947858540 0.332660730 0.116922310 C3 C 1.103730840 0.344470310 0.074056260 C4 C 1.262163960 0.519921860 0.090322430 C5 C 1.264023730 0.682305370 0.149891970 C6 C 1.108828140 0.668046640 0.193097680 H1 H 0.777971810 0.646281880 0.240565030 H2 H 1.098686220 0.217343720 0.027829790 H3 H 1.382755830 0.529118680 0.056535800 H4 H 1.386513380 0.819697890 0.163099420 H5 H 1.110923660 0.791369730 0.240143490 #END data_NPL2016_Tm_WANSAG # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.2807 _cell_length_b 6.0198 _cell_length_c 9.3857 _cell_angle_alpha 90.0 _cell_angle_beta 116.6569 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.657441040 0.184192050 0.031254580 N1 N 0.428392130 0.200670990 -0.168104850 C1 C 0.568880540 0.274231270 -0.089737540 C2 C 0.606230550 0.469774160 -0.165356740 C3 C 0.746333970 0.524438870 -0.106940690 C4 C 0.486824670 0.595282490 -0.299089810 H1 H 0.782265560 0.661801040 -0.155134540 H2 H 0.827276450 0.429592890 -0.009487150 H3 H 0.530641940 0.739849260 -0.332892860 H4 H 0.431410110 0.491790070 -0.405641340 H5 H 0.404456090 0.654128590 -0.264180870 H6 H 0.351957400 0.271092390 -0.267372670 H7 H 0.398867550 0.070538770 -0.121707900 #END data_NPL2016_Tm_WANSAG01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 5.7812 _cell_length_b 10.2926 _cell_length_c 17.6674 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.220790530 0.920067550 0.439945880 N1 N 0.140080650 1.135207850 0.442726170 C1 C 0.267610670 1.030285480 0.419800690 C2 C 0.463602060 1.055537420 0.365487710 C3 C 0.482300650 1.165860700 0.326264410 C4 C 0.621772970 0.941459800 0.353830400 H1 H 0.361951930 1.245822580 0.332527640 H2 H 0.620405360 1.179733140 0.285548550 H3 H 0.759490150 0.965028840 0.313929380 H4 H 0.699116940 0.910606130 0.407358430 H5 H 0.523474770 0.858367080 0.332777760 H6 H 0.013482910 1.117939320 0.480614810 H7 H 0.200327120 1.226607230 0.439197530 #END data_NPL2016_Tm_WAVZAV # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 30.0513 _cell_length_b 6.0671 _cell_length_c 8.5828 _cell_angle_alpha 90.2435 _cell_angle_beta 117.3903 _cell_angle_gamma 89.3311 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.548705460 0.152024740 0.396870000 O2 O 0.450801730 0.154121600 0.105210750 C1 C 0.599012400 0.191292620 0.461811330 C2 C 0.527891290 -0.028563470 0.281505190 C3 C 0.616113220 0.374783570 0.575239760 C4 C 0.632147930 0.063370190 0.427695120 C5 C 0.667005050 0.423992420 0.651140010 C6 C 0.700270810 0.296090990 0.616309810 C7 C 0.683010720 0.116356660 0.504592130 C8 C 0.400170860 0.191719530 0.036831400 C9 C 0.472103250 -0.027298400 0.220335160 C10 C 0.382409240 0.375085900 -0.077230200 C11 C 0.367323010 0.062436420 0.068319670 C12 C 0.331187670 0.422858470 -0.156248380 C13 C 0.298206440 0.293789220 -0.123855030 C14 C 0.316105270 0.114101630 -0.011663550 N1 N 0.581204670 0.508172460 0.596552250 N2 N 0.417019830 0.510798320 -0.094609620 H1 H 0.550760090 0.425961610 0.584761240 H2 H 0.596361120 0.601265490 0.706278520 H3 H 0.544225610 -0.184482150 0.349294190 H4 H 0.535205580 -0.014495490 0.168092420 H5 H 0.618874300 -0.077741290 0.341570830 H6 H 0.680485610 0.565351230 0.737737260 H7 H 0.739615390 0.338261860 0.677027900 H8 H 0.708537380 0.015982670 0.476761380 H9 H 0.447146890 0.429331540 -0.089908490 H10 H 0.401402500 0.611906050 -0.199897810 H11 H 0.456238900 -0.182536310 0.152251120 H12 H 0.464687460 -0.013045760 0.333650030 H13 H 0.381096470 -0.078398640 0.155117410 H14 H 0.317184760 0.564014780 -0.243442560 H15 H 0.258591480 0.334972290 -0.186922760 H16 H 0.290815090 0.012752600 0.014257060 #END data_NPL2016_Tm_WAVZAV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,1/2+z 4 1/2-x,1/2+y,+z _cell_length_a 7.3847 _cell_length_b 8.0682 _cell_length_c 23.9684 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.557463770 0.088923010 0.497424990 O2 O 0.537873730 0.336288260 0.585131810 N1 N 0.328572570 0.603413320 0.587953850 N2 N 0.311224900 -0.142349370 0.477320160 C1 C 0.543954280 0.040867480 0.442632820 C2 C 0.642197870 0.108382480 0.398804660 C3 C 0.617174590 0.049488800 0.344447880 C4 C 0.494222500 -0.077090180 0.334565160 C5 C 0.395677160 -0.145122040 0.378631860 C6 C 0.417838100 -0.087806520 0.433105460 C7 C 0.697722390 0.200891130 0.512301260 C8 C 0.687589610 0.230570990 0.574396590 C9 C 0.528844850 0.414800920 0.635923040 C10 C 0.618607240 0.363239370 0.683743690 C11 C 0.596538030 0.450177360 0.733744990 C12 C 0.482627510 0.586955370 0.735388260 C13 C 0.390834440 0.637644860 0.687496050 C14 C 0.411860790 0.553145890 0.637102740 H1 H 0.212877270 0.668309280 0.592608200 H2 H 0.320382720 0.515236810 0.558205810 H3 H 0.738076510 0.207188820 0.406371750 H4 H 0.234295730 -0.241897570 0.468229880 H5 H 0.373900010 -0.143393970 0.514687850 H6 H 0.694349170 0.103111930 0.310532520 H7 H 0.474110890 -0.124000500 0.292662540 H8 H 0.299290790 -0.244000800 0.370827090 H9 H 0.682005120 0.319204340 0.490413450 H10 H 0.830039580 0.147759640 0.501553160 H11 H 0.672531220 0.112145740 0.596323070 H12 H 0.813051710 0.290142680 0.588425850 H13 H 0.705340700 0.255174200 0.682478780 H14 H 0.667707570 0.409699520 0.770824790 H15 H 0.464197900 0.655145820 0.773919870 H16 H 0.302397590 0.744966010 0.688838080 #END data_NPL2016_Tm_WEBNUO # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.3387 _cell_length_b 6.43 _cell_length_c 22.315 _cell_angle_alpha 90.0 _cell_angle_beta 93.0256 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.959412560 0.104956720 0.116398610 F2 F 0.658679300 0.078725560 0.209844590 F3 F 0.313242610 0.376572570 0.227558840 O1 O 0.405330370 0.893484990 0.059054480 O2 O 0.718276190 0.754997280 0.008578130 C1 C 0.769041590 0.421174880 0.084596960 C2 C 0.590082550 0.574644060 0.093957430 C3 C 0.434435570 0.561685060 0.142188320 C4 C 0.636448030 0.239627080 0.172249660 C5 C 0.459328940 0.394292120 0.180797260 C6 C 0.557444610 0.757202720 0.053382890 C7 C 0.789901950 0.255267400 0.123952140 H1 H 0.890391060 0.429794010 0.047444860 H2 H 0.683642670 0.877052160 -0.015844330 H3 H 0.296375910 0.681123980 0.149144010 #END data_NPL2016_Tm_WEBNUO01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.967 _cell_length_b 8.6556 _cell_length_c 13.2916 _cell_angle_alpha 101.068 _cell_angle_beta 90.4426 _cell_angle_gamma 96.5577 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.283207750 0.786310810 0.788469660 F2 F 0.203740340 1.085631830 0.791418450 F3 F -0.130821300 1.180776480 0.868028250 O1 O -0.475285120 0.720488240 0.989972470 O2 O -0.300703790 0.518279060 0.938307880 C1 C -0.187285010 0.773154330 0.903643230 C2 C -0.014465770 0.723556050 0.864224480 C3 C 0.115805980 0.829652280 0.826782330 C4 C 0.076994360 0.984213610 0.827863370 C5 C -0.095883710 1.031497030 0.867555150 C6 C -0.228606330 0.927916040 0.905846340 C7 C -0.322973110 0.655793760 0.944034610 H1 H -0.554987150 0.637724900 1.015057040 H2 H 0.016560810 0.603588800 0.862824200 H3 H -0.361425240 0.967710670 0.936630730 F4 F 0.228220350 0.328390620 0.400783460 F5 F 0.136646430 0.458583730 0.593333100 F6 F 0.355128580 0.429278540 0.755957330 O3 O 0.869197630 0.105626850 0.613856870 O4 O 0.834142470 0.071971390 0.442501490 C8 C 0.611600800 0.215128410 0.547689200 C9 C 0.499002090 0.229906970 0.463442240 C10 C 0.339746550 0.311935160 0.479761030 C11 C 0.290686500 0.379546790 0.578469470 C12 C 0.404542820 0.363453420 0.661455840 C13 C 0.564459350 0.281591120 0.647364860 C14 C 0.780932910 0.124818680 0.526934140 H4 H 0.974764030 0.043615150 0.594289380 H5 H 0.536358670 0.178069070 0.386511830 H6 H 0.650117530 0.270280420 0.713083280 #END data_NPL2016_Tm_WIZFEQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.0859 _cell_length_b 5.7151 _cell_length_c 10.3601 _cell_angle_alpha 90.0 _cell_angle_beta 105.6393 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.812393520 0.127371580 0.426361350 N2 N 1.187628460 -0.127387770 0.573518230 C1 C 0.894747910 0.159942530 0.558582200 C2 C 0.917012310 -0.030560040 0.369268670 C3 C 0.776890920 0.336300680 0.624251230 C4 C 1.105366120 -0.159834900 0.441284740 C5 C 1.083003310 0.030553520 0.630616010 C6 C 1.222872610 -0.336395840 0.375532660 H1 H 0.848842740 -0.055841140 0.261939460 H2 H 0.868934760 0.363889220 0.729122200 H3 H 0.603841680 0.277751130 0.619587270 H4 H 0.761882490 0.503298260 0.571321750 H5 H 1.151095900 0.055744610 0.737958940 H6 H 1.130651310 -0.363853510 0.270681760 H7 H 1.395984160 -0.278157750 0.380113800 H8 H 1.237693780 -0.503400460 0.428444930 #END data_NPL2016_Tm_WIZFEQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 9.2931 _cell_length_b 9.9176 _cell_length_c 13.5172 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.711009110 0.613183340 0.011674950 N2 N 0.887648380 0.386818000 -0.004440480 C1 C 0.654582780 0.489087910 0.008182260 C2 C 0.744920380 0.376845160 0.000183200 C3 C 0.944065680 0.510937510 -0.001069800 C4 C 0.853752220 0.623153970 0.007076300 C5 C 0.493615230 0.476656010 0.012549110 C6 C 1.104969940 0.523516140 -0.006189960 H1 H 0.700154330 0.275694110 -0.002489200 H2 H 0.898530420 0.724282590 0.010032720 H3 H 0.444989110 0.521490940 -0.053372570 H4 H 0.451780910 0.531261410 0.076552710 H5 H 0.459726670 0.371492480 0.017267970 H6 H 1.145223700 0.478170310 -0.074484660 H7 H 1.154774010 0.469356760 0.055347200 H8 H 1.139199320 0.628705000 -0.003506200 N3 N 0.849861040 0.387291970 0.253505100 N4 N 0.676261850 0.157815820 0.253560760 C7 C 0.908118060 0.263860340 0.252189940 C8 C 0.819294090 0.150039360 0.252383590 C9 C 0.618001680 0.281261490 0.254669710 C10 C 0.706817740 0.395066200 0.254724680 C11 C 1.069354750 0.253828410 0.249577380 C12 C 0.456739690 0.291373620 0.256028690 H9 H 0.865571240 0.049425630 0.251675870 H10 H 0.660553240 0.495672060 0.255892440 H11 H 1.116422480 0.318489890 0.306382240 H12 H 1.110222010 0.288759920 0.178137180 H13 H 1.105840070 0.150411740 0.261067160 H14 H 0.413574940 0.241396980 0.321702770 H15 H 0.411230330 0.240372710 0.191549450 H16 H 0.420913840 0.396158890 0.255928160 #END data_NPL2016_Tm_WURMOM # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6331 _cell_length_b 12.2067 _cell_length_c 15.2361 _cell_angle_alpha 90.0 _cell_angle_beta 102.089 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.780187340 0.189105910 0.164739730 C1 C 1.096813290 -0.091064890 0.128359970 C2 C 0.961180040 0.210252830 0.161008250 C3 C 0.997406820 0.011081330 0.139068360 C4 C 1.062233980 0.113500280 0.144122600 S1 S 0.665412140 0.082010510 0.113423650 O1 O 0.522435470 0.056357670 0.158102110 O2 O 0.636978530 0.091143390 0.017070550 O3 O 0.822967720 -0.012150000 0.144987210 O4 O 1.021871430 0.301341210 0.175772900 H1 H 0.705041090 0.254704900 0.174566230 H2 H 1.237705530 -0.073642250 0.130893910 H3 H 1.037795410 -0.129911160 0.064322850 H4 H 1.085567490 -0.148919260 0.181671770 H5 H 1.199690600 0.127712190 0.139684350 N2 N 0.733128240 0.966206040 0.360679120 C5 C 0.376074770 1.237163850 0.364677590 C6 C 0.551850490 0.939738510 0.358440010 C7 C 0.490091080 1.138326940 0.365587910 C8 C 0.438968300 1.033637430 0.369253490 S2 S 0.829770290 1.083238250 0.402534590 O5 O 0.850955160 1.087657720 0.498758410 O6 O 0.974214320 1.107827900 0.358535560 O7 O 0.662447030 1.167043420 0.359407760 O8 O 0.500235690 0.846555420 0.344728830 H6 H 0.817858510 0.905120470 0.352096260 H7 H 0.238586870 1.214182210 0.365526550 H8 H 0.377875300 1.285726080 0.304569420 H9 H 0.429578150 1.288495610 0.422926490 H10 H 0.302455710 1.014766550 0.372788190 #END data_NPL2016_Tm_WURMOM01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.8999 _cell_length_b 7.4583 _cell_length_c 7.6278 _cell_angle_alpha 65.2089 _cell_angle_beta 70.0194 _cell_angle_gamma 76.6403 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.344320190 0.269297620 0.517926970 O1 O 0.286196100 0.509739810 0.398431040 O2 O 0.025400640 0.171500480 0.251598100 O3 O 0.552519250 0.216907760 0.412342420 O4 O 0.285117640 0.235336070 0.728278770 N1 N 0.168894900 0.185200700 0.472789740 C1 C 0.198542610 0.454908980 0.149460820 C2 C 0.264460850 0.571659940 0.207008920 C3 C 0.124088080 0.261436530 0.285567270 C4 C 0.314113650 0.779887740 0.086543240 H1 H 0.119084670 0.052716310 0.574116250 H2 H 0.179806610 0.509813950 0.000230560 H3 H 0.296189250 0.828140700 -0.063536330 H4 H 0.473206660 0.792025480 0.075121560 H5 H 0.211427400 0.877789100 0.161464070 #END data_NPL2016_Tm_XAQXOE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1668 _cell_length_b 12.6455 _cell_length_c 13.2883 _cell_angle_alpha 90.0 _cell_angle_beta 103.1313 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.479011960 0.410968370 0.589952740 O2 O 0.422226220 0.331462520 0.251311350 O3 O 0.275039320 0.085175280 0.487376730 N1 N 0.380985980 0.246527960 0.537159850 N2 N 0.437599190 0.369540150 0.418989380 N3 N 0.233133600 0.151268010 0.274942100 C1 C 0.438253220 0.347125760 0.521339840 C2 C 0.411194780 0.300706760 0.335318490 C3 C 0.374233160 0.184022630 0.357472590 C4 C 0.335539760 0.166617380 0.464675970 C5 C 0.537211500 0.121592570 0.355771540 C6 C 0.694644600 0.159003880 0.433588800 C7 C 0.204978810 0.037907040 0.253985510 C8 C 0.082683130 0.023011110 0.149232260 C9 C -0.084098750 0.079428230 0.146183840 C10 C -0.051870600 0.195902110 0.175185010 C11 C 0.076546240 0.206435560 0.278155050 H1 H 0.367434600 0.231257710 0.609628060 H2 H 0.464824720 0.445481000 0.405060130 H3 H 0.514498630 0.038915330 0.371314930 H4 H 0.554569500 0.127854260 0.276883430 H5 H 0.728343430 0.240295050 0.419099510 H6 H 0.801038510 0.109015290 0.427706450 H7 H 0.680153970 0.153808500 0.513151800 H8 H 0.155632430 -0.000950960 0.314985940 H9 H 0.323817550 0.000166410 0.251773720 H10 H 0.140368630 0.054983430 0.088932320 H11 H 0.062302960 -0.061648550 0.134413460 H12 H -0.168593910 0.071994560 0.069837870 H13 H -0.147052320 0.041655660 0.201468430 H14 H -0.168267400 0.235318930 0.181760070 H15 H -0.003034280 0.236734970 0.115547010 H16 H 0.104340030 0.290268640 0.293395710 H17 H 0.021697930 0.175833320 0.341041410 #END data_NPL2016_Tm_XAQXOE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.1108 _cell_length_b 16.7119 _cell_length_c 13.4251 _cell_angle_alpha 90.0 _cell_angle_beta 106.0459 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.583400590 0.919065830 0.055380950 O2 O 0.242905410 0.938632930 0.132421140 O3 O 0.596769840 1.019843020 0.371406850 N1 N 0.585000640 0.975882930 0.210186040 N2 N 0.413603570 0.932018650 0.096110240 N3 N 0.350914420 1.066704080 0.269827300 C1 C 0.531608690 0.940316600 0.115706720 C2 C 0.344766830 0.951437020 0.159919990 C3 C 0.405220330 0.987666630 0.266934110 C4 C 0.536627830 0.995804900 0.289142090 C5 C 0.382000920 0.929103710 0.348045800 C6 C 0.436967800 0.846734180 0.347019260 C7 C 0.374298430 1.103614710 0.373550940 C8 C 0.315012520 1.184847960 0.368894220 C9 C 0.351276450 1.242345570 0.295547390 C10 C 0.323953750 1.202740490 0.188913930 C11 C 0.381660660 1.121109470 0.194707880 H1 H 0.671399740 0.981421830 0.226037210 H2 H 0.374251420 0.905490630 0.027714220 H3 H 0.416857970 0.955379340 0.424486670 H4 H 0.288897860 0.924539220 0.332253000 H5 H 0.407178860 0.817378520 0.271523230 H6 H 0.414975030 0.807646250 0.403814710 H7 H 0.530616250 0.850728710 0.367385050 H8 H 0.466937840 1.111158330 0.409061010 H9 H 0.341732320 1.063941040 0.423235410 H10 H 0.221745760 1.176308660 0.342772470 H11 H 0.335550620 1.209020640 0.447635480 H12 H 0.443692730 1.254444790 0.323914650 H13 H 0.306837340 1.299706640 0.291452170 H14 H 0.350581300 1.240137410 0.132784480 H15 H 0.230838940 1.194629890 0.159394320 H16 H 0.353060440 1.093561020 0.118017020 H17 H 0.475380890 1.130282820 0.213286900 O4 O 0.076398680 0.094734190 0.036980390 O5 O 0.094980170 0.025816090 0.367032700 O6 O -0.260607450 0.087581480 0.117484250 N4 N -0.093461620 0.074371050 0.075568530 N5 N 0.081338790 0.051948410 0.199451320 N6 N -0.149778740 -0.030634530 0.274433160 C12 C 0.025698700 0.076285710 0.099291290 C13 C 0.033662440 0.040451250 0.281182290 C14 C -0.098002480 0.046966720 0.257777470 C15 C -0.159591660 0.071985020 0.145318100 C16 C -0.123645760 0.113782130 0.327907490 C17 C -0.068473250 0.194165330 0.315196320 C18 C -0.124276420 -0.056078420 0.383897120 C19 C -0.177534350 -0.137521020 0.394393140 C20 C -0.137266780 -0.202289350 0.332537970 C21 C -0.167056560 -0.174770240 0.219640410 C22 C -0.114997860 -0.093021100 0.210614280 H18 H -0.133368020 0.093474780 0.002925620 H19 H 0.168271420 0.052118090 0.217784790 H20 H -0.216880000 0.118750430 0.309743130 H21 H -0.090252110 0.094741540 0.408142280 H22 H 0.025018730 0.189595950 0.334091630 H23 H -0.088706830 0.238476580 0.367238400 H24 H -0.100092140 0.217642480 0.236342320 H25 H -0.031275110 -0.058961040 0.420341790 H26 H -0.159973390 -0.011868700 0.425911750 H27 H -0.155500530 -0.152608920 0.476860900 H28 H -0.271312910 -0.132643620 0.367177640 H29 H -0.177928120 -0.259683270 0.339254670 H30 H -0.044156630 -0.210743310 0.362622090 H31 H -0.260556230 -0.169891370 0.189219200 H32 H -0.137157270 -0.217261760 0.170827320 H33 H -0.020625760 -0.099047320 0.230763370 H34 H -0.142912880 -0.073814630 0.129721380 #END data_NPL2016_Tm_XAXCOQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 -x,-y,1/2+z 5 +y,-x+y,1/2+z 6 +x-y,+x,1/2+z _cell_length_a 9.7522 _cell_length_b 9.7522 _cell_length_c 6.8762 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.106150120 0.450078290 0.249860210 C1 C -0.106689800 0.311986210 0.249811410 C2 C -0.142773090 0.141783210 0.250525990 H1 H -0.152278730 0.340738860 0.378532830 H2 H -0.092943750 0.116413430 0.122640270 H3 H -0.152018450 0.340145660 0.120373950 H4 H -0.271211580 0.062512500 0.249311580 H5 H -0.094772200 0.116406070 0.380168780 #END data_NPL2016_Tm_XAXCOQ02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.651 _cell_length_b 9.1198 _cell_length_c 7.4862 _cell_angle_alpha 90.0 _cell_angle_beta 102.34 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.247199270 0.935617190 0.780939070 C1 C -0.048894030 0.854363110 0.689573900 C2 C -0.136943480 0.765588090 0.833519270 H1 H -0.025903430 0.787424480 0.574136360 H2 H -0.168499420 0.945926200 0.640065910 H3 H -0.315757500 0.720090330 0.774226390 H4 H -0.013957870 0.674997570 0.882465780 H5 H -0.152682850 0.833797060 0.950173770 #END data_NPL2016_Tm_XEHHEX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.854 _cell_length_b 16.021 _cell_length_c 18.9118 _cell_angle_alpha 90.0 _cell_angle_beta 101.0553 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.363801350 0.327873700 0.377767490 S2 S 0.459873490 0.393439240 0.243910950 S3 S 0.460420130 0.400732480 0.083881620 S4 S 0.222700770 0.265311970 0.230033430 S5 S 0.167480720 0.257140990 0.068842250 C1 C 0.350842420 0.328765310 0.289953090 C2 C 0.385077440 0.358379260 0.155813590 C3 C 0.330966900 0.493703080 0.059233810 C4 C 0.183742150 0.489256160 0.087331730 C5 C 0.153985410 0.551577360 0.134533070 C6 C 0.020535230 0.550813650 0.163053390 C7 C 0.275743240 0.298224280 0.149463840 C8 C 0.100220100 0.355250930 0.018850650 C9 C 0.075367230 0.425058090 0.068191470 C10 C -0.058284100 0.424902510 0.097220230 C11 C -0.086225620 0.486969240 0.144368970 H1 H 0.397396770 0.547941640 0.081422900 H2 H 0.312078260 0.496205680 0.000538280 H3 H 0.237893590 0.600848220 0.149613570 H4 H 0.000539720 0.599534830 0.199895740 H5 H 0.182521800 0.370606960 -0.014943900 H6 H -0.007963540 0.336442390 -0.015345630 H7 H -0.140507970 0.374643140 0.082920390 H8 H -0.190350620 0.485392490 0.166484360 S6 S 0.695085480 0.707014280 0.135116140 S7 S 0.763618820 0.740046350 0.294770270 S8 S 0.738420070 0.710820090 0.450300650 S9 S 0.558358570 0.603174660 0.239373470 S10 S 0.500118080 0.548326240 0.383222430 C12 C 0.673497420 0.685474880 0.217517010 C13 C 0.684505660 0.683387310 0.358784270 C14 C 0.912350100 0.642082590 0.478593070 C15 C 0.923531160 0.570770140 0.428349510 C16 C 1.048921960 0.568247150 0.393386040 C17 C 1.066248050 0.503818800 0.346360710 C18 C 0.588817510 0.619853170 0.332947000 C19 C 0.671788180 0.508168650 0.447860170 C20 C 0.813131330 0.506660940 0.415217970 C21 C 0.831811790 0.442180700 0.367992090 C22 C 0.957169740 0.440313230 0.333670220 H9 H 1.012319440 0.682466640 0.482414190 H10 H 0.903518190 0.621121010 0.532541150 H11 H 1.133344620 0.618007820 0.402908830 H12 H 1.164008540 0.503450230 0.319601300 H13 H 0.685006610 0.545849100 0.496371490 H14 H 0.637227170 0.445243430 0.459945880 H15 H 0.745291110 0.393510730 0.357496290 H16 H 0.969135130 0.389905970 0.296967030 #END data_NPL2016_Tm_XEHHEX01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 12.1959 _cell_length_b 11.858 _cell_length_c 9.4577 _cell_angle_alpha 90.0 _cell_angle_beta 106.7736 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.854476450 0.563162930 0.826668390 S2 S 0.851169310 0.645574080 0.524405680 S3 S 0.844387940 0.620325860 0.203462050 S4 S 0.835364790 0.404427660 0.572908900 S5 S 0.819426290 0.335833970 0.263241930 C1 C 0.848181800 0.539791130 0.653310270 C2 C 0.843768630 0.557431490 0.371867010 C3 C 0.686508980 0.642324930 0.115737640 C4 C 0.610492920 0.570872840 0.179089870 C5 C 0.535370970 0.624990820 0.244026360 C6 C 0.461830560 0.564006840 0.303322520 C7 C 0.836913450 0.445241510 0.394637010 C8 C 0.693824060 0.389061970 0.113536750 C9 C 0.611038810 0.452327980 0.174171930 C10 C 0.536743160 0.391918410 0.233922930 C11 C 0.462379120 0.446734370 0.298043570 H1 H 0.669827720 0.731187330 0.129212690 H2 H 0.674332490 0.625290810 -0.001199140 H3 H 0.535448790 0.716323690 0.248963370 H4 H 0.404829650 0.607859140 0.353819740 H5 H 0.726352610 0.438648500 0.037941870 H6 H 0.655459380 0.311890770 0.058108260 H7 H 0.538713330 0.300526010 0.231409160 H8 H 0.405736440 0.398240510 0.344273550 #END data_NPL2016_Tm_XEJNUV01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 3.8309 _cell_length_b 12.8439 _cell_length_c 19.2668 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100970430 0.607441370 0.164099560 C2 C 0.217328500 0.554220260 0.221758460 C3 C 0.213039990 0.442639030 0.222120520 C4 C 0.092576640 0.389414870 0.164794860 C5 C -0.152270320 0.389163690 0.045917500 C6 C -0.267259740 0.443363820 -0.011098720 C7 C -0.263027510 0.553449110 -0.011453190 C8 C -0.143860570 0.607664770 0.045218900 C9 C -0.023419730 0.554078410 0.104870410 C10 C -0.027698920 0.442766360 0.105229200 C11 C 0.332608280 0.386373390 0.281412740 C12 C 0.341240240 0.610513650 0.280687500 N1 N 0.429277360 0.340864730 0.329375730 N2 N 0.441507520 0.656037150 0.328351330 H1 H 0.105003180 0.691746670 0.164213280 H2 H 0.090117830 0.305108180 0.165444310 H3 H -0.155246070 0.304783430 0.046317910 H4 H -0.362125600 0.401820620 -0.056250910 H5 H -0.354698300 0.594977550 -0.056869580 H6 H -0.140349600 0.692045470 0.045073060 #END data_NPL2016_Tm_XEJNUV02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 3.9715 _cell_length_b 9.3527 _cell_length_c 12.6279 _cell_angle_alpha 93.6201 _cell_angle_beta 94.7127 _cell_angle_gamma 94.9045 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.610020780 0.171042950 0.092464770 N2 N 0.537058980 0.160936040 0.409859450 C1 C 0.695695080 0.074715600 0.137271510 C2 C 0.801567380 -0.044391880 0.192659250 C3 C 0.929558090 -0.156762120 0.137802190 C4 C 1.036698610 -0.276356230 0.190228940 C5 C 1.168797140 -0.392660120 0.134960460 C6 C 1.270592900 -0.507214250 0.188300630 C7 C 1.245051890 -0.510764130 0.299150350 C8 C 1.118114500 -0.399711650 0.354979810 C9 C 1.010878130 -0.279941970 0.302311800 C10 C 0.879015520 -0.163795360 0.357342720 C11 C 0.775684850 -0.047983810 0.305015390 C12 C 0.643738460 0.067509450 0.362975350 H1 H 0.948327910 -0.153282470 0.052919720 H2 H 1.188114470 -0.389689450 0.049995770 H3 H 1.371335090 -0.595736330 0.145486320 H4 H 1.326522750 -0.601967810 0.339984100 H5 H 1.098280460 -0.402174870 0.439948420 H6 H 0.858701820 -0.165757470 0.442243720 #END data_NPL2016_Tm_XEPXOF # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 30.6419 _cell_length_b 8.6996 _cell_length_c 6.044 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.449390100 0.707525100 0.086671750 C1 C 0.634253010 1.080217660 0.235206100 C2 C 0.667510570 1.174815520 0.294939060 C3 C 0.708945200 1.103749030 0.232181160 C4 C 0.700554940 0.967980990 0.129855510 C5 C 0.653128360 0.944000600 0.128361190 C6 C 0.632113260 0.821917570 0.032843290 C7 C 0.585401880 0.789675190 0.053544040 C8 C 0.560548670 0.834997990 0.238136890 C9 C 0.516177940 0.807801950 0.251248620 C10 C 0.493625570 0.734365090 0.076839250 C11 C 0.518540470 0.685553710 -0.106785420 C12 C 0.562970650 0.712113850 -0.116292580 C13 C 0.657651600 0.713035280 -0.106504700 C14 C 0.661230770 0.558246270 -0.045850510 C15 C 0.685951510 0.456963590 -0.172189850 C16 C 0.707028170 0.508563670 -0.362668510 C17 C 0.703470610 0.662131640 -0.425002780 C18 C 0.679184510 0.764035960 -0.296880680 C19 C 0.429914340 0.589439030 -0.052182430 C20 C 0.423706410 0.768465870 0.268320070 H1 H 0.599886920 1.105006560 0.247922540 H2 H 0.664213680 1.286571570 0.371621760 H3 H 0.740812350 1.152706790 0.263005280 H4 H 0.724087810 0.886341840 0.068131570 H5 H 0.576900870 0.886627720 0.378195060 H6 H 0.499019280 0.840791440 0.400122540 H7 H 0.502805560 0.628752710 -0.244488460 H8 H 0.580850910 0.674602740 -0.261052950 H9 H 0.644636950 0.518366890 0.101710310 H10 H 0.688843650 0.337760830 -0.122052600 H11 H 0.726121510 0.429427800 -0.461738770 H12 H 0.719746760 0.702949750 -0.573005640 H13 H 0.676595130 0.883902290 -0.343445690 H14 H 0.398707760 0.554964280 0.018492520 H15 H 0.450706210 0.487250640 -0.060114640 H16 H 0.424143490 0.629550280 -0.221715370 H17 H 0.389189500 0.759127470 0.227180270 H18 H 0.430991880 0.890083230 0.293889560 H19 H 0.429380260 0.707564830 0.425211700 #END data_NPL2016_Tm_XEPXOF01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.812 _cell_length_b 12.3566 _cell_length_c 13.0786 _cell_angle_alpha 90.0 _cell_angle_beta 109.4464 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.060925080 0.122823140 0.022841380 C1 C 0.329855100 -0.162311950 0.464593310 C2 C 0.401925440 -0.210850100 0.570090340 C3 C 0.427664910 -0.315640540 0.553284080 C4 C 0.371249750 -0.339569120 0.437337770 C5 C 0.314110250 -0.248577020 0.384098640 C6 C 0.285703820 -0.058009070 0.446814050 C7 C 0.229714530 -0.010977550 0.337988970 C8 C 0.283313600 -0.030756860 0.255682670 C9 C 0.230448180 0.014328200 0.153429820 C10 C 0.118589330 0.081562350 0.126802900 C11 C 0.067507050 0.104471410 0.210795220 C12 C 0.122325130 0.059977060 0.313012890 C13 C -0.028325990 0.214199590 0.007371560 C14 C 0.134687070 0.120214250 -0.052009840 C15 C 0.286717740 0.012266390 0.539149160 C16 C 0.225723520 -0.020876670 0.613036670 C17 C 0.223671240 0.046765660 0.697588010 C18 C 0.282524260 0.148346280 0.709497680 C19 C 0.342443450 0.182543410 0.635751570 C20 C 0.343124580 0.115605440 0.550557490 H1 H 0.433070580 -0.167495440 0.646014170 H2 H 0.481427910 -0.372825820 0.614591910 H3 H 0.373322350 -0.418003900 0.401214280 H4 H 0.259350260 -0.241081520 0.298843890 H5 H 0.370406760 -0.080434430 0.273543200 H6 H 0.278202190 -0.002113410 0.094537730 H7 H -0.015710450 0.157727070 0.196630850 H8 H 0.080177100 0.079709740 0.375114510 H9 H 0.021897350 0.289516130 0.043194210 H10 H -0.075415770 0.227304060 -0.079427820 H11 H -0.105707940 0.197477550 0.041263550 H12 H 0.068821590 0.140565410 -0.132950160 H13 H 0.218094970 0.176726370 -0.029487160 H14 H 0.171500520 0.038992380 -0.056950200 H15 H 0.179658950 -0.099778140 0.603129780 H16 H 0.175669840 0.020181390 0.753932170 H17 H 0.281166130 0.200886440 0.775478850 H18 H 0.388204360 0.261623040 0.644517450 H19 H 0.388342870 0.142463450 0.492454640 #END data_NPL2016_Tm_XEWMER # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.0907 _cell_length_b 12.3064 _cell_length_c 12.4398 _cell_angle_alpha 109.5793 _cell_angle_beta 93.5163 _cell_angle_gamma 111.1024 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163178600 0.470763020 0.634353940 C2 C 0.243353550 0.414580080 0.541046180 C3 C 0.119346630 0.324891170 0.437235400 C4 C -0.011137040 0.295106830 0.468219680 C5 C 0.001785070 0.369560740 0.596602000 C6 C -0.048016940 0.291108680 0.669423380 C7 C -0.081214810 0.344992030 0.776726800 C8 C -0.122860690 0.277799300 0.847957170 C9 C -0.133339740 0.154398170 0.812399450 C10 C -0.103412270 0.098839080 0.704716000 C11 C -0.061684640 0.166678150 0.633776040 C12 C -0.154742340 0.205238490 0.393756290 C13 C -0.281877910 0.213494970 0.428066830 C14 C -0.418394670 0.126938240 0.361022660 C15 C -0.431621430 0.028147140 0.258979500 C16 C -0.306642160 0.016285000 0.225282750 C17 C -0.170390290 0.102972420 0.291915950 C18 C 0.148863650 0.291444630 0.318133010 C19 C 0.253115760 0.242753410 0.287041810 C20 C 0.279925990 0.214597790 0.174578080 C21 C 0.204446880 0.235622080 0.091590770 C22 C 0.102019710 0.285798470 0.122005600 C23 C 0.074726230 0.313478100 0.233986850 C24 C 0.335554410 0.355083140 0.579729880 C25 C 0.282097540 0.226728710 0.558801420 C26 C 0.367473270 0.176612580 0.600817770 C27 C 0.508470820 0.254403520 0.664237440 C28 C 0.563626950 0.382443870 0.684502150 C29 C 0.477855050 0.431887630 0.642274070 C30 C 0.239272050 0.525159440 0.760235390 C31 C 0.296994290 0.655869950 0.821022770 C32 C 0.372192860 0.711700830 0.936502670 C33 C 0.391231720 0.636817660 0.993426410 C34 C 0.334934700 0.506436390 0.933856520 C35 C 0.260179510 0.451185210 0.818625180 H1 H 0.156582280 0.549260980 0.615152930 H2 H 0.316687950 0.491397610 0.519901660 H3 H -0.066415710 0.422571080 0.603768120 H4 H -0.071520980 0.441529080 0.805493610 H5 H -0.146782000 0.321779510 0.931306540 H6 H -0.165694720 0.101746160 0.867751190 H7 H -0.113227520 0.002280430 0.675446320 H8 H -0.041057310 0.122001480 0.549437140 H9 H -0.274588280 0.288265680 0.508012190 H10 H -0.514595790 0.136273900 0.389361510 H11 H -0.537942400 -0.039720260 0.206978500 H12 H -0.315350000 -0.061548360 0.147130340 H13 H -0.074932260 0.090951120 0.265336590 H14 H 0.312671050 0.226132480 0.350739350 H15 H 0.360308900 0.176193450 0.151983240 H16 H 0.225680860 0.213807810 0.004180920 H17 H 0.043523700 0.303627780 0.058390880 H18 H -0.005112410 0.352164180 0.257475560 H19 H 0.172896800 0.165591090 0.509192280 H20 H 0.323668520 0.076696630 0.583892790 H21 H 0.574989740 0.215588520 0.697158000 H22 H 0.673346140 0.443891320 0.733537490 H23 H 0.520638660 0.531899410 0.659615950 H24 H 0.282625280 0.714795120 0.777038190 H25 H 0.415653010 0.813301260 0.981624240 H26 H 0.449529830 0.679558470 1.083304260 H27 H 0.349504910 0.447135860 0.977122870 H28 H 0.218512920 0.350019040 0.774012330 #END data_NPL2016_Tm_XEWMER01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.994 _cell_length_b 21.0025 _cell_length_c 12.6142 _cell_angle_alpha 90.0 _cell_angle_beta 94.8609 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847847800 0.071006100 0.583202330 C2 C 0.724866100 0.061329340 0.498917760 C3 C 0.790711750 0.062782210 0.394768710 C4 C 0.914037950 0.089666090 0.405715250 C5 C 0.957847300 0.105090790 0.521289260 C6 C 0.984377780 0.174975840 0.545341650 C7 C 1.057105820 0.191592180 0.640970270 C8 C 1.079896090 0.254988780 0.668458100 C9 C 1.030824480 0.303246390 0.600010870 C10 C 0.960379190 0.287339240 0.503745460 C11 C 0.937874290 0.223716560 0.476662110 C12 C 1.001321560 0.106829890 0.321490650 C13 C 1.139664820 0.115613640 0.346073960 C14 C 1.222795020 0.134540120 0.268835850 C15 C 1.169301940 0.146404570 0.165293660 C16 C 1.031469600 0.139664220 0.140117220 C17 C 0.948616600 0.120508230 0.217100610 C18 C 0.723732040 0.031823930 0.299363380 C19 C 0.586567610 0.040237250 0.269337220 C20 C 0.525227770 0.008753840 0.180992490 C21 C 0.598866100 -0.032359840 0.121864900 C22 C 0.734764990 -0.042112670 0.152124840 C23 C 0.796244720 -0.010550400 0.239906630 C24 C 0.611251820 0.108793430 0.505135100 C25 C 0.606871920 0.166428530 0.449866390 C26 C 0.505408660 0.210518650 0.462349660 C27 C 0.406215800 0.197526140 0.530450520 C28 C 0.408891050 0.139916730 0.585322620 C29 C 0.510449880 0.096034170 0.572429960 C30 C 0.817721680 0.096476260 0.690297830 C31 C 0.833165430 0.056125770 0.778642140 C32 C 0.803756670 0.076542190 0.879153610 C33 C 0.757557290 0.138235060 0.892875220 C34 C 0.741174300 0.178959480 0.805537820 C35 C 0.770672830 0.158388970 0.705439760 H1 H 0.887192940 0.022916430 0.597140160 H2 H 0.682622110 0.014113290 0.511201010 H3 H 1.052379440 0.080403660 0.544397060 H4 H 1.094171230 0.154297870 0.695209690 H5 H 1.135517460 0.266741290 0.743416250 H6 H 1.048254550 0.352748830 0.621207260 H7 H 0.923311340 0.324452110 0.449185460 H8 H 0.885215750 0.212031020 0.400753000 H9 H 1.183112370 0.107656510 0.426490270 H10 H 1.329423580 0.140573350 0.290035710 H11 H 1.233810110 0.161484070 0.105141660 H12 H 0.988090990 0.149900020 0.060246540 H13 H 0.841717570 0.116560110 0.196550150 H14 H 0.528018960 0.072012960 0.314540890 H15 H 0.419305650 0.016371280 0.158617330 H16 H 0.550805980 -0.056950290 0.053317150 H17 H 0.792794070 -0.074619340 0.107467680 H18 H 0.901638050 -0.018438130 0.263482600 H19 H 0.683268630 0.176737740 0.396584720 H20 H 0.503960400 0.255065820 0.418850290 H21 H 0.327291480 0.231861540 0.540393050 H22 H 0.332146740 0.129253430 0.638463060 H23 H 0.513281910 0.051645090 0.616460810 H24 H 0.868951800 0.007904940 0.768404180 H25 H 0.816869680 0.044280890 0.946322230 H26 H 0.734411220 0.154466090 0.970829010 H27 H 0.705027950 0.227092830 0.815170450 H28 H 0.756731760 0.190768700 0.638929670 #END data_NPL2016_Tm_XIYXIN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.2119 _cell_length_b 8.3025 _cell_length_c 8.8243 _cell_angle_alpha 103.1427 _cell_angle_beta 100.1395 _cell_angle_gamma 94.5871 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.266748500 0.362259890 0.064533270 O1 O -0.062069410 0.212253480 -0.314911290 O2 O 0.403187480 0.262628960 0.081114770 O3 O 0.295765790 0.540229280 0.139534400 O4 O 0.383493180 0.146331580 -0.296942340 O5 O 0.416009220 0.338754000 -0.437194390 N1 N 0.174897290 0.337186150 -0.132117490 C1 C 0.080882880 0.264531260 0.101200430 C2 C 0.052306520 0.245838160 0.246523230 C3 C -0.104999880 0.170493280 0.249138460 C4 C -0.227511700 0.117753560 0.110551520 C5 C -0.195568620 0.137841680 -0.034489550 C6 C -0.038773840 0.211057020 -0.038134930 C7 C 0.017106170 0.246902080 -0.180146290 C8 C 0.259412500 0.403373890 -0.239150440 C9 C 0.359405570 0.278109400 -0.324809050 C10 C 0.524615160 0.239682560 -0.519895960 H1 H 0.147381790 0.288412850 0.353574690 H2 H -0.132430010 0.153597080 0.360578070 H3 H -0.348913920 0.060754840 0.116194660 H4 H -0.288750020 0.097781590 -0.143194530 H5 H 0.341996480 0.516653150 -0.173167170 H6 H 0.165983240 0.437101990 -0.326859840 H7 H 0.552921930 0.303129150 -0.608917590 H8 H 0.461949300 0.113910550 -0.575610780 H9 H 0.638055540 0.233142350 -0.437218520 #END data_NPL2016_Tm_XIYXIN01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.5299 _cell_length_b 13.5086 _cell_length_c 10.4029 _cell_angle_alpha 90.0 _cell_angle_beta 106.6452 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.376881670 0.100088640 0.640922330 O1 O 0.159368780 0.153120180 0.274503810 O2 O 0.305961600 0.140630010 0.740842000 O3 O 0.553281750 0.085756530 0.674637620 O4 O 0.159491190 0.336868150 0.543220190 O5 O 0.334241000 0.432615550 0.470971150 N1 N 0.316908330 0.166498620 0.493512780 C1 C 0.265584330 -0.005597640 0.560428000 C2 C 0.256879780 -0.096877450 0.618318180 C3 C 0.159810080 -0.168964210 0.537005580 C4 C 0.075167170 -0.148818700 0.403390510 C5 C 0.085315610 -0.056077120 0.347588830 C6 C 0.181116610 0.016058890 0.428120540 C7 C 0.211387530 0.117831340 0.385419590 C8 C 0.386095140 0.262270250 0.481092650 C9 C 0.278434300 0.346368700 0.504869050 C10 C 0.234261330 0.518059480 0.474342300 H1 H 0.322943380 -0.111881090 0.721864570 H2 H 0.150261380 -0.241551310 0.578341060 H3 H 0.000919210 -0.206180040 0.342491940 H4 H 0.021043170 -0.039080300 0.244210990 H5 H 0.397772330 0.269063570 0.379757880 H6 H 0.508534370 0.267629790 0.551441720 H7 H 0.107312030 0.503191270 0.418851110 H8 H 0.284803830 0.577479710 0.428013990 H9 H 0.240766150 0.536736030 0.577776540 #END data_NPL2016_Tm_XOCFOK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.7552 _cell_length_b 27.1416 _cell_length_c 14.5716 _cell_angle_alpha 90.0 _cell_angle_beta 129.188 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.484399100 1.426434020 0.859939290 O1 O 0.554910440 1.606119130 0.921167020 N1 N 0.364526490 1.499666180 0.747902030 N2 N 0.413061260 1.581780010 0.790141910 N3 N 0.264844260 1.565146350 0.654304580 C1 C 0.503728680 1.571707730 0.874999210 C2 C 0.521305800 1.519466480 0.893160580 C3 C 0.604322170 1.494645890 0.970354030 C4 C 0.594906240 1.444604180 0.962244860 C5 C 0.450313140 1.487619660 0.827594360 C6 C 0.347956650 1.546776690 0.731307410 C7 C 0.184889880 1.540947780 0.569136310 C8 C 0.175068420 1.489836760 0.556856990 C9 C 0.092814360 1.469932660 0.469344040 C10 C 0.019087380 1.499243590 0.393040930 C11 C 0.030208150 1.550346460 0.406905340 C12 C 0.111455650 1.570973130 0.493244830 C13 C 0.690196750 1.521385020 1.050564220 C14 C 0.663784440 1.405612360 1.026572290 C15 C -0.069678490 1.477047400 0.299824100 H1 H 0.397822000 1.618012690 0.775135140 H2 H 0.260888450 1.602205680 0.650379130 H3 H 0.231157370 1.466484890 0.615045130 H4 H 0.086378470 1.430161080 0.460844910 H5 H -0.025534320 1.574426280 0.349101180 H6 H 0.118289220 1.610776430 0.501822700 H7 H 0.684962760 1.557813300 1.015367080 H8 H 0.742546860 1.500958950 1.061730650 H9 H 0.708863540 1.526854700 1.138394480 H10 H 0.653059320 1.380914140 1.075658910 H11 H 0.728055250 1.422292880 1.089998570 H12 H 0.665254980 1.382901240 0.965762670 H13 H -0.064912630 1.437601110 0.290213020 H14 H -0.101797140 1.494342180 0.213527710 H15 H -0.112647200 1.481917070 0.322392190 S2 S 0.173382360 0.349837070 0.854915800 O2 O 0.183176780 0.169582540 0.797327840 N4 N 0.105887940 0.279131440 0.907838290 N5 N 0.118024480 0.196218100 0.873051580 N6 N 0.050401010 0.215746340 0.952677990 C16 C 0.162964600 0.204646600 0.827779430 C17 C 0.178609390 0.256377670 0.825518510 C18 C 0.221954940 0.279304750 0.785933080 C19 C 0.224137990 0.329406930 0.796252890 C20 C 0.148668040 0.289538040 0.865298460 C21 C 0.092178310 0.232430250 0.911436210 C22 C 0.011149170 0.242030070 0.991657160 C23 C -0.003769230 0.292815460 0.978026470 C24 C -0.044479680 0.314853120 1.018038560 C25 C -0.071597950 0.287982370 1.071298560 C26 C -0.056087230 0.237228160 1.084187010 C27 C -0.015364110 0.214520440 1.045338820 C28 C 0.259543310 0.250206640 0.739895470 C29 C 0.263926930 0.367188550 0.768264300 C30 C -0.117410120 0.312427580 1.111512620 H16 H 0.107549290 0.160421430 0.879781690 H17 H 0.048293990 0.178836350 0.957925720 H18 H 0.017381490 0.314406370 0.938203930 H19 H -0.055221540 0.354353890 1.007228750 H20 H -0.075824740 0.215086440 1.125685020 H21 H -0.003588920 0.175073260 1.057149810 H22 H 0.306744480 0.223229870 0.805453270 H23 H 0.291789360 0.273914750 0.717558250 H24 H 0.208525840 0.229189610 0.661340160 H25 H 0.219537160 0.398129790 0.718652200 H26 H 0.279359640 0.351189000 0.714813040 H27 H 0.324429590 0.382181400 0.848842060 H28 H -0.101862140 0.351644080 1.128278360 H29 H -0.098843530 0.295649210 1.192735800 H30 H -0.188448670 0.309115890 1.044264830 #END data_NPL2016_Tm_XOCFOK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.4897 _cell_length_b 25.1729 _cell_length_c 15.5954 _cell_angle_alpha 90.0 _cell_angle_beta 124.9308 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.460334990 1.107830630 0.554556970 O1 O 0.375079070 0.916443990 0.508498680 C1 C 0.975670300 1.061529400 1.108733730 C2 C 0.890336570 1.034768210 1.026343010 C3 C 0.810758490 1.062809240 0.972149490 C4 C 0.731456800 1.039321200 0.894708490 C5 C 0.730529480 0.986036220 0.868818510 C6 C 0.809464640 0.957358370 0.922421120 C7 C 0.887957780 0.981453980 1.000253590 C8 C 0.576415970 0.978357370 0.707677490 C9 C 0.486328760 1.042237960 0.597215170 C10 C 0.354319060 1.089020920 0.446309420 C11 C 0.340610000 1.035562620 0.443799570 C12 C 0.416282400 1.008650630 0.530436780 C13 C 0.427039610 0.952720690 0.555088730 C14 C 0.294692220 1.131379260 0.371500580 C15 C 0.258084890 1.006663860 0.362077460 N1 N 0.652591310 0.958376470 0.794081440 N2 N 0.565800400 1.028830720 0.684812680 N3 N 0.511389380 0.941528970 0.647524090 H1 H 0.966684970 1.087972200 1.157523580 H2 H 1.001212750 1.085623200 1.073131880 H3 H 1.026318420 1.032464170 1.159755920 H4 H 0.227515310 1.116484580 0.319228350 H5 H 0.316427660 1.145423170 0.323248300 H6 H 0.292400900 1.165792700 0.412683150 H7 H 0.521803400 0.902877060 0.669093970 H8 H 0.657987550 0.918484480 0.796862940 H9 H 0.810412220 1.104236720 0.991122560 H10 H 0.671022820 1.061891470 0.853448970 H11 H 0.809461670 0.915943420 0.902984450 H12 H 0.948348930 0.958347920 1.040924070 H13 H 0.229969110 0.985448350 0.397630840 H14 H 0.272629180 0.976610610 0.323449940 H15 H 0.208469880 1.033692930 0.302790980 S2 S 0.131051160 0.147566470 0.874921530 O2 O 0.106952060 0.337227730 0.766899190 C16 C 0.116822800 0.230111270 1.406454070 C17 C 0.123497080 0.249459640 1.319733750 C18 C 0.114467350 0.214865280 1.244283090 C19 C 0.122142670 0.231834530 1.164863340 C20 C 0.139206620 0.285349850 1.159527280 C21 C 0.148618030 0.320624840 1.234781070 C22 C 0.140718000 0.302846140 1.313206140 C23 C 0.138024760 0.283337560 0.997148050 C24 C 0.130897790 0.214927080 0.900130740 C25 C 0.116217580 0.161680280 0.755092060 C26 C 0.111958130 0.215002340 0.736396660 C27 C 0.120199490 0.245721590 0.819435230 C28 C 0.116892520 0.302735780 0.827666520 C29 C 0.113314030 0.116883170 0.690034120 C30 C 0.101478630 0.238915440 0.641519550 N4 N 0.146572470 0.307124320 1.081447890 N5 N 0.140462820 0.231938980 0.988707380 N6 N 0.125855540 0.317539590 0.920972780 H16 H 0.082455990 0.192058430 1.386627300 H17 H 0.081280150 0.258469520 1.422612650 H18 H 0.182306790 0.224597200 1.479225960 H19 H 0.068445940 0.126160630 0.606853180 H20 H 0.090309520 0.080134000 0.704163800 H21 H 0.178442280 0.109049940 0.706575510 H22 H 0.122033580 0.356944870 0.930364220 H23 H 0.151468400 0.347047080 1.084555680 H24 H 0.100972140 0.173195850 1.247098630 H25 H 0.115788000 0.204249450 1.108051590 H26 H 0.161867200 0.362336900 1.231464360 H27 H 0.147971230 0.331033280 1.370275560 H28 H 0.165553890 0.242878660 0.653187030 H29 H 0.072907650 0.278479470 0.626462030 H30 H 0.059939780 0.214064200 0.572494410 #END data_NPL2016_Tm_XOCJEE # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.7792 _cell_length_b 10.5957 _cell_length_c 4.0453 _cell_angle_alpha 79.3792 _cell_angle_beta 83.0317 _cell_angle_gamma 82.6681 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.762430180 0.115274580 0.103678620 C2 C 0.497502730 0.307505540 0.349681570 S1 S 0.497503380 0.151194230 0.247829000 N1 N 0.668954540 0.364408560 0.278903070 N2 N 0.349819210 0.373990280 0.503054290 N3 N 0.171417890 0.319094160 0.600517880 O1 O 0.052126140 0.374357780 0.789344930 O2 O 0.142774570 0.222189690 0.490930730 H1 H 0.664588230 0.453902050 0.333427410 H2 H 0.778460330 0.335600630 0.110055990 H3 H 0.774707610 0.016046310 0.059238380 H4 H 0.859476220 0.119924510 0.296065890 H5 H 0.807653300 0.175870600 -0.135699740 #END data_NPL2016_Tm_XOCJEE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5033 _cell_length_b 8.0375 _cell_length_c 5.3114 _cell_angle_alpha 106.1761 _cell_angle_beta 102.3083 _cell_angle_gamma 74.7244 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192665310 0.163152920 0.237225600 C2 C 0.470363420 0.308232840 0.601437560 S1 S 0.443039150 0.159068090 0.285096090 N1 N 0.316557480 0.391038250 0.718855760 N2 N 0.624087610 0.357121050 0.733113570 N3 N 0.786235140 0.289035390 0.617756000 O1 O 0.918872120 0.353156210 0.736153760 O2 O 0.787897810 0.171852190 0.409671930 H1 H 0.337800180 0.466520210 0.904701450 H2 H 0.200476680 0.342007790 0.664944230 H3 H 0.166460580 0.075702210 0.041938040 H4 H 0.106035770 0.295114540 0.234415000 H5 H 0.157527250 0.107849260 0.381515100 #END data_NPL2016_Tm_XOCXUI01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.9196 _cell_length_b 5.3073 _cell_length_c 23.442 _cell_angle_alpha 90.0 _cell_angle_beta 109.3169 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.461442620 0.216623680 0.366014030 O2 O 0.133750620 -0.602133680 0.564215710 C1 C 0.369437830 0.014184240 0.465276980 C2 C 0.281453320 -0.271710390 0.504933930 C3 C 0.412965080 0.154580470 0.444394950 C4 C 0.421773490 0.092157150 0.390627040 C5 C 0.334382130 -0.190803130 0.430082840 C6 C 0.386789030 -0.110930450 0.355371790 C7 C 0.124238460 -0.392048190 0.543048530 C8 C 0.316605080 -0.067491940 0.539546040 C9 C 0.172648940 -0.258825930 0.519666750 C10 C 0.233462390 -0.414320680 0.526187000 C11 C 0.359180910 0.070716470 0.520520250 C12 C 0.290920400 -0.329252250 0.451204170 C13 C 0.344486120 -0.247835300 0.374691830 C14 C 0.507553720 0.385949220 0.403650420 C15 C 0.062966480 -0.247507490 0.538120680 H1 H 0.438692910 0.310418510 0.471593430 H2 H 0.394937450 -0.152929240 0.313263730 H3 H 0.309898620 -0.021694360 0.582210970 H4 H 0.185295280 -0.078818760 0.543662680 H5 H 0.148214480 -0.207009480 0.472251040 H6 H 0.255401410 -0.468783480 0.573598410 H7 H 0.219636090 -0.589707060 0.500850650 H8 H 0.385821890 0.225293150 0.547853780 H9 H 0.264614860 -0.484856240 0.423942370 H10 H 0.318058190 -0.403318700 0.347606780 H11 H 0.484540120 0.559275940 0.411818410 H12 H 0.540367300 0.432935940 0.379071260 H13 H 0.534670520 0.298232490 0.446881820 H14 H 0.030785250 -0.250986230 0.491064260 H15 H 0.073129500 -0.050013620 0.550914390 H16 H 0.038386800 -0.336973190 0.566270650 O3 O 0.034689420 0.594896720 0.383045440 O4 O 0.379294950 0.069584370 0.173750550 C16 C 0.129901850 0.517679860 0.279694240 C17 C 0.221752270 0.308120220 0.231531940 C18 C 0.084426720 0.619163840 0.304706300 C19 C 0.076080350 0.509956680 0.354904080 C20 C 0.167462050 0.303302570 0.307150190 C21 C 0.113566150 0.297490060 0.382506800 C22 C 0.384677220 0.269791910 0.199662210 C23 C 0.184130690 0.521160860 0.204627440 C24 C 0.332636730 0.369430330 0.223465160 C25 C 0.271604760 0.205936840 0.206122720 C26 C 0.139695130 0.622703750 0.227793390 C27 C 0.212771450 0.203627770 0.281936670 C28 C 0.157793190 0.197664800 0.359166510 C29 C -0.014506560 0.766235550 0.350992890 C30 C 0.443944730 0.434805700 0.210382780 H17 H 0.056824350 0.783014220 0.283470990 H18 H 0.105724460 0.218328130 0.422089310 H19 H 0.190491600 0.603671360 0.164597920 H20 H 0.320969970 0.563299380 0.207436660 H21 H 0.353619960 0.385266470 0.272813670 H22 H 0.251580960 0.194351340 0.156820660 H23 H 0.284977750 0.013962960 0.222075920 H24 H 0.111187590 0.784942370 0.206332060 H25 H 0.240852740 0.039921960 0.303198240 H26 H 0.186107880 0.034666650 0.380355710 H27 H 0.005063000 0.955312410 0.349605780 H28 H -0.048402460 0.774636650 0.376001720 H29 H -0.039539960 0.700450730 0.304898310 H30 H 0.471646470 0.439520720 0.258746510 H31 H 0.430297170 0.628851280 0.196183940 H32 H 0.474299630 0.358192000 0.186005370 #END data_NPL2016_Tm_XOCXUI02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 26.8934 _cell_length_b 6.137 _cell_length_c 8.2108 _cell_angle_alpha 90.0 _cell_angle_beta 91.4469 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.050540290 0.449468580 0.385101940 O2 O 0.423446420 0.599076010 -0.024262630 C1 C 0.027895850 0.246562760 0.345872580 C2 C 0.096970130 0.487813240 0.328978470 C3 C 0.124275430 0.343712990 0.238813620 C4 C 0.172602600 0.401149120 0.187956500 C5 C 0.201926610 0.257962720 0.094815030 C6 C 0.248654760 0.316973950 0.047813890 C7 C 0.269328680 0.522446510 0.090415760 C8 C 0.241200430 0.664024750 0.180021370 C9 C 0.192881130 0.608791610 0.230711610 C10 C 0.163490190 0.752764110 0.323634090 C11 C 0.117016930 0.694645100 0.371672960 C12 C 0.321503440 0.578297230 0.041755200 C13 C 0.360644260 0.466851340 0.151964580 C14 C 0.413852200 0.506102970 0.101061260 C15 C 0.454400190 0.423158370 0.216976690 H1 H 0.025379500 0.221195230 0.213863500 H2 H -0.009303940 0.253196630 0.394817310 H3 H 0.048523620 0.110793410 0.401974460 H4 H 0.109840480 0.184975580 0.205374900 H5 H 0.186749200 0.100286430 0.060395170 H6 H 0.270332290 0.205228930 -0.024309640 H7 H 0.256126060 0.822741740 0.213379550 H8 H 0.178521760 0.911151450 0.356688880 H9 H 0.094342000 0.803024490 0.442731370 H10 H 0.327217760 0.754446440 0.046220710 H11 H 0.327562400 0.529524030 -0.084228690 H12 H 0.356934530 0.518563260 0.278933210 H13 H 0.354630650 0.289954180 0.153655460 H14 H 0.489711720 0.417428870 0.155009620 H15 H 0.445269900 0.262710940 0.265646340 H16 H 0.457943120 0.534811960 0.320702720 #END data_NPL2016_Tm_XOJMIT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2+z _cell_length_a 11.1732 _cell_length_b 5.7419 _cell_length_c 18.7103 _cell_angle_alpha 90.0 _cell_angle_beta 95.3894 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.917420290 0.830723440 0.655324490 C2 C 0.809760980 0.713063350 0.637196740 C3 C 0.779668440 0.526517980 0.678552170 C4 C 0.856632640 0.456769690 0.738622950 C5 C 0.965229160 0.576784300 0.756005480 C6 C 0.995186250 0.762607110 0.714245580 C7 C 0.866675510 -0.010908910 0.861192830 C8 C 0.942841620 -0.130753000 0.915513270 C9 C 1.051732770 -0.070428720 0.952893770 C10 C 1.085650750 -0.253879790 1.000940570 C11 C 0.997084970 -0.422325750 0.992501760 N1 N 0.949916200 1.026353170 0.611174970 N2 N 0.823326850 0.271733640 0.779212010 N3 N 0.899612570 0.177647690 0.831682090 N4 N 0.911265170 -0.346472310 0.940779850 O1 O 1.049164090 1.115531270 0.625259230 O2 O 0.876302470 1.090026460 0.562206750 H1 H 0.751823060 0.769537950 0.590958620 H2 H 0.696267480 0.433372930 0.664700670 H3 H 1.023976650 0.520828520 0.801908440 H4 H 1.078302930 0.856975460 0.726379390 H5 H 0.779768080 -0.092285540 0.843827390 H6 H 1.099899130 0.088885080 0.945308750 H7 H 1.165788320 -0.262816190 1.037740480 H8 H 0.988857970 -0.587766640 1.018757540 H9 H 0.746296630 0.185693410 0.762475660 H10 H 0.834569100 -0.431684640 0.925055670 C12 C 0.449806620 0.777841510 0.684631870 C13 C 0.397433200 0.567811530 0.702261420 C14 C 0.297561090 0.487459370 0.660372870 C15 C 0.249343010 0.616115180 0.600404680 C16 C 0.303180980 0.827981740 0.583419270 C17 C 0.403148860 0.907524020 0.625464670 C18 C -0.009906010 0.577897110 0.478051940 C19 C -0.082940860 0.704124990 0.423760520 C20 C -0.066355290 0.916345180 0.390422080 C21 C -0.167637460 0.956096370 0.340814740 C22 C -0.244235780 0.768302030 0.344472480 N5 N 0.555704700 0.862419250 0.728708430 N6 N 0.150300050 0.530084210 0.559372260 N7 N 0.090538610 0.658160280 0.506979090 N8 N -0.192310530 0.617165270 0.394699420 O3 O 0.603402330 1.041881910 0.709801190 O4 O 0.591365320 0.748768520 0.782106680 H11 H 0.435654190 0.471880920 0.748583810 H12 H 0.256141210 0.324272490 0.673724960 H13 H 0.265061020 0.925868670 0.537527010 H14 H 0.446264770 1.069426670 0.613372230 H15 H -0.045071510 0.410389610 0.495290380 H16 H 0.010868500 1.027390160 0.401596260 H17 H -0.183400480 1.105195230 0.306171910 H18 H -0.330287210 0.731527270 0.315754700 H19 H 0.111787970 0.383009880 0.576920640 H20 H -0.227619490 0.463761280 0.408100230 #END data_NPL2016_Tm_XOJMIT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 6.7316 _cell_length_b 7.5236 _cell_length_c 24.0283 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396856770 0.491396240 0.513651900 C2 C 0.201380340 0.449849420 0.499629320 C3 C 0.143789010 0.449318380 0.444416880 C4 C 0.282917450 0.490620090 0.402682100 C5 C 0.479792860 0.532121610 0.417586490 C6 C 0.536765210 0.531652660 0.472808060 C7 C 0.008165940 0.465177440 0.277808850 C8 C -0.180565840 0.414894200 0.254602430 C9 C -0.342211340 0.325662320 0.277204850 C10 C -0.487437250 0.309022730 0.235053150 C11 C -0.412410300 0.387424700 0.187468660 N1 N 0.457477230 0.488705650 0.571982110 N2 N 0.231001460 0.492212790 0.347275570 N3 N 0.046623330 0.448816700 0.329946960 N4 N -0.226684460 0.450260090 0.199600070 O1 O 0.635740140 0.499527460 0.582292040 O2 O 0.327074510 0.473963610 0.607386110 H1 H 0.097029790 0.419212490 0.532440710 H2 H -0.006733140 0.417503710 0.432500680 H3 H 0.587453770 0.563959480 0.385519420 H4 H 0.687575400 0.561500820 0.485054590 H5 H 0.120257810 0.517275420 0.248851590 H6 H -0.350546750 0.277995770 0.319425430 H7 H -0.630740500 0.246090150 0.238753810 H8 H -0.475816990 0.402875340 0.146585710 H9 H 0.334831550 0.531231080 0.319140790 H10 H -0.138856510 0.516426190 0.172770460 #END data_NPL2016_Tm_XOZBUK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.1812 _cell_length_b 5.3646 _cell_length_c 13.8334 _cell_angle_alpha 90.0 _cell_angle_beta 97.1633 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.666767080 0.195803140 0.082193200 O2 O 0.153211160 0.486025930 0.101504600 O3 O 0.163735830 0.137171210 0.182593290 N1 N 0.217298900 0.297780530 0.134542470 C1 C 0.592349280 0.017843740 0.127789750 C2 C 0.684154280 -0.179964040 0.153125950 C3 C 0.822094690 -0.119620590 0.122221940 C4 C 0.804999140 0.109369790 0.079612360 C5 C 0.444060380 0.064801660 0.143177600 C6 C 0.367519590 0.269660300 0.114077940 H1 H 0.655573570 -0.346577910 0.190079820 H2 H 0.920469970 -0.231163630 0.130112500 H3 H 0.877317750 0.230164940 0.045645920 H4 H 0.390108880 -0.076947830 0.181772630 H5 H 0.405475560 0.424980360 0.074563420 #END data_NPL2016_Tm_XOZBUK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.8542 _cell_length_b 13.393 _cell_length_c 15.9096 _cell_angle_alpha 91.8709 _cell_angle_beta 105.9183 _cell_angle_gamma 88.5657 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.938456820 0.913819820 0.246064250 C2 C 1.011358640 0.865022850 0.318979820 C3 C 0.908691880 0.833902920 0.360073430 C4 C 0.779701490 0.865871360 0.309173010 C5 C 0.640560410 0.856328420 0.318169650 C6 C 0.522739220 0.892409840 0.262974960 N1 N 0.386976590 0.878820230 0.279645110 O1 O 0.798109980 0.915216490 0.238947270 O2 O 0.380351470 0.827439660 0.340868910 O3 O 0.285813500 0.920602790 0.229534740 H1 H 0.969601320 0.950054330 0.195011230 H2 H 1.123966600 0.852888320 0.340500440 H3 H 0.926616920 0.793065930 0.419533570 H4 H 0.630256850 0.816250790 0.374132900 H5 H 0.515895060 0.934491030 0.205303300 C7 C 0.098765330 0.101998070 0.091717260 C8 C 0.102907470 0.133149250 0.011763050 C9 C -0.039422400 0.155034780 -0.034878980 C10 C -0.120947890 0.135695140 0.020023320 C11 C -0.269854970 0.141088950 0.007722340 C12 C -0.336616190 0.111897580 0.065338510 N2 N -0.489020210 0.120971560 0.045416520 O4 O -0.035739490 0.102803880 0.097992990 O5 O -0.555602770 0.155517820 -0.024751640 O6 O -0.541534730 0.092460210 0.101881320 H6 H 0.178626650 0.078052510 0.148714050 H7 H 0.195809080 0.139740870 -0.010804270 H8 H -0.077846700 0.181568980 -0.100575940 H9 H -0.333339890 0.170251680 -0.053640450 H10 H -0.288553850 0.081063000 0.128537950 C13 C 0.785372510 0.406191020 0.413206760 C14 C 0.860779430 0.376963290 0.494167330 C15 C 0.759560780 0.352830760 0.538903720 C16 C 0.628857060 0.368987720 0.481941800 C17 C 0.490052280 0.359380950 0.491484860 C18 C 0.370500630 0.383152100 0.431081030 N3 N 0.235082530 0.369685720 0.448252180 O7 O 0.644825200 0.402031830 0.404513660 O8 O 0.231896100 0.341700580 0.520401260 O9 O 0.130741470 0.388287830 0.387653750 H11 H 0.814744030 0.430830070 0.356967260 H12 H 0.974103160 0.373135880 0.518623160 H13 H 0.779538370 0.326854900 0.604689640 H14 H 0.481664500 0.331625130 0.553066750 H15 H 0.361514870 0.411168590 0.366995320 C19 C 0.643400320 0.340058740 0.171140660 C20 C 0.569739940 0.380631490 0.094171080 C21 C 0.671982930 0.406051520 0.050623260 C22 C 0.801502600 0.379236900 0.104247050 C23 C 0.940655410 0.387525720 0.094953300 C24 C 1.059332790 0.359280290 0.154060740 N4 N 1.195426640 0.374484940 0.138349530 O10 O 0.783829090 0.338536420 0.178515120 O11 O 1.200860940 0.420303130 0.073787530 O12 O 1.298049640 0.340065480 0.192798250 H16 H 0.612778660 0.310161820 0.225112970 H17 H 0.456901700 0.390984200 0.071549430 H18 H 0.653439220 0.439874120 -0.012190440 H19 H 0.950365370 0.421456610 0.035996100 H20 H 1.066980920 0.324007780 0.215167290 C25 C 0.487286900 0.151936600 0.325637640 C26 C 0.482919850 0.117081230 0.404374610 C27 C 0.624708580 0.091504260 0.449470190 C28 C 0.706141680 0.112398050 0.394893280 C29 C 0.854912800 0.106111380 0.406693580 C30 C 0.922270430 0.140703740 0.351358450 N5 N 1.074253530 0.129087480 0.369933040 O13 O 0.621434130 0.149980950 0.318683860 O14 O 1.140212260 0.088935330 0.437613050 O15 O 1.127058100 0.161331260 0.314956450 H21 H 0.407785450 0.179279340 0.269927700 H22 H 0.390212330 0.110411680 0.427126000 H23 H 0.662847720 0.061602240 0.513975060 H24 H 0.917782590 0.071706950 0.465793600 H25 H 0.874822990 0.176991930 0.290550490 C31 C 0.947763080 0.580931290 0.248518070 C32 C 0.951953270 0.629766700 0.175461240 C33 C 0.811556510 0.664283570 0.136731990 C34 C 0.731054470 0.634098350 0.189044130 C35 C 0.583740080 0.644671740 0.181237130 C36 C 0.516766450 0.603891870 0.234077360 N6 N 0.365810230 0.618958750 0.218918740 O16 O 0.814999190 0.582518200 0.257834980 O17 O 0.301442070 0.672113560 0.159015310 O18 O 0.312198770 0.576217840 0.268685200 H26 H 1.026540920 0.543046050 0.298442590 H27 H 1.043663490 0.639836660 0.152378030 H28 H 0.773702750 0.706008630 0.077796130 H29 H 0.521599720 0.688391190 0.127574350 H30 H 0.563409310 0.557998090 0.289355440 #END data_NPL2016_Tm_YAXCEH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4233 _cell_length_b 10.9671 _cell_length_c 22.9818 _cell_angle_alpha 90.0 _cell_angle_beta 89.147 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.401009390 0.407456730 0.153732830 C1 C 0.317713220 0.128473180 0.069867860 C2 C 0.405356140 0.134246800 0.023857750 C3 C 0.494962260 0.228217980 0.022184280 C4 C 0.495137000 0.315490640 0.066120790 C5 C 0.405484990 0.311661000 0.111825190 C6 C 0.425169120 0.381458790 0.212952480 C7 C 0.519826030 0.446010420 0.242541380 C8 C 0.536551750 0.431838160 0.302127680 C9 C 0.458210610 0.352063650 0.333455150 C10 C 0.363455340 0.288105270 0.304540030 C11 C 0.344169160 0.301049100 0.244594340 C12 C 0.239308940 0.233105770 0.218555210 C13 C 0.225082960 0.199553970 0.162806230 C14 C 0.316523510 0.215189710 0.114718600 C15 C 0.427053680 0.531241610 0.133116680 C16 C 0.339477020 0.567269890 0.087119150 C17 C 0.267585540 0.596864160 0.049359360 H1 H 0.247822000 0.055261240 0.071738070 H2 H 0.403518120 0.066364110 -0.010365930 H3 H 0.564217140 0.234446570 -0.013329310 H4 H 0.564200160 0.389092780 0.063991960 H5 H 0.582259450 0.507577510 0.218585890 H6 H 0.610474340 0.483545950 0.323787770 H7 H 0.469813330 0.340654670 0.379898880 H8 H 0.300468690 0.227124520 0.328730610 H9 H 0.165734010 0.203375920 0.249372050 H10 H 0.142056830 0.143908920 0.152842390 H11 H 0.412210220 0.592053190 0.170247490 H12 H 0.526732310 0.545469950 0.118143280 H13 H 0.203929280 0.623059290 0.015937400 N2 N 0.098732060 0.594241110 0.846286030 C18 C 0.180536590 0.871734230 0.931667980 C19 C 0.092772300 0.864386090 0.977578660 C20 C 0.003669930 0.769965660 0.978630110 C21 C 0.004175810 0.683850660 0.934177260 C22 C 0.094066400 0.689161990 0.888595080 C23 C 0.076468100 0.620381320 0.786969430 C24 C -0.015975530 0.554402210 0.756647870 C25 C -0.031026950 0.568513050 0.696957360 C26 C 0.046813840 0.649699400 0.666223680 C27 C 0.139530340 0.714936870 0.695838920 C28 C 0.157247730 0.701968220 0.755896320 C29 C 0.260696550 0.770855690 0.782517680 C30 C 0.273972600 0.803624440 0.838420000 C31 C 0.182447200 0.786150210 0.886321220 C32 C 0.075413900 0.469657370 0.866459450 C33 C 0.162854120 0.434962670 0.912741570 C34 C 0.234650280 0.406477290 0.950729260 H14 H 0.250002880 0.945343930 0.930270230 H15 H 0.094108840 0.931425350 1.012187520 H16 H -0.065729710 0.762524540 1.014031940 H17 H -0.064547590 0.609906640 0.935752840 H18 H -0.078085910 0.491823940 0.780166390 H19 H -0.103287900 0.515693020 0.674762220 H20 H 0.036480530 0.661161940 0.619714670 H21 H 0.202289610 0.776899800 0.672109260 H22 H 0.334214550 0.801989330 0.751996020 H23 H 0.356095770 0.860189170 0.848724310 H24 H 0.092347520 0.409598320 0.829218910 H25 H -0.024160660 0.453143450 0.881027290 H26 H 0.298207340 0.381244650 0.984356270 #END data_NPL2016_Tm_YAXCEH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 -x,+y,1/2+z 4 +x,-y,1/2+z 5 1/2+x,1/2+y,1/2+z 6 1/2-x,1/2-y,1/2+z 7 1/2-x,1/2+y,+z 8 1/2+x,1/2-y,+z _cell_length_a 17.0881 _cell_length_b 21.0094 _cell_length_c 7.4044 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.739622550 -0.138274450 0.147131890 C1 C 0.818956780 -0.141696070 0.089441240 C2 C 0.856281830 -0.086325500 0.025782380 C3 C 0.815940930 -0.025272740 0.010315690 C4 C 0.740375350 -0.015630090 -0.031696730 C5 C 0.680960460 -0.063889000 -0.068361900 C6 C 0.681668460 -0.124303850 0.015354990 C7 C 0.622013430 -0.167759780 -0.022720410 C8 C 0.560806080 -0.151838840 -0.138318520 C9 C 0.558717520 -0.091983110 -0.218461900 C10 C 0.618188090 -0.048727460 -0.182275500 C11 C 0.861084820 -0.198451910 0.102154300 C12 C 0.939898900 -0.200829720 0.055682410 C13 C 0.977576390 -0.146261600 -0.005954760 C14 C 0.935801650 -0.089783790 -0.019792470 C15 C 0.715721210 -0.177844200 0.299861860 C16 C 0.765680820 -0.168036640 0.457461620 C17 C 0.806707770 -0.159983020 0.586924580 H1 H 0.853294490 0.016378450 0.021323150 H2 H 0.721384050 0.033208110 -0.051553030 H3 H 0.622952090 -0.214374800 0.039601790 H4 H 0.514791680 -0.186124870 -0.164413320 H5 H 0.510895520 -0.078880180 -0.307025560 H6 H 0.616550450 -0.001727180 -0.242765270 H7 H 0.832531440 -0.240965560 0.151841710 H8 H 0.971736890 -0.245201630 0.068790700 H9 H 1.039070570 -0.147582620 -0.041368290 H10 H 0.964830090 -0.046876820 -0.066128280 H11 H 0.655768830 -0.164206050 0.333697940 H12 H 0.714023430 -0.229105240 0.268410160 H13 H 0.843023080 -0.152846510 0.701547340 #END data_NPL2016_Tm_YEGJID # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.1801 _cell_length_b 20.0971 _cell_length_c 11.7082 _cell_angle_alpha 90.0 _cell_angle_beta 91.322 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271904060 0.349918350 0.346243160 C2 C 0.376676340 0.290908630 0.302008510 C3 C 0.285790940 0.269343980 0.194980530 C4 C 0.101633210 0.305078650 0.132044500 C5 C 0.001336940 0.363728030 0.175886830 C6 C 0.085798470 0.385590470 0.282997100 C7 C 0.363773990 0.376008080 0.460171470 C8 C 0.199934940 0.418049980 0.643463380 C9 C 0.398818490 0.460745610 0.679170240 C10 C 0.418874530 0.479660310 0.793252500 C11 C 0.240196660 0.457561570 0.871940240 C12 C 0.040217540 0.415751820 0.835775720 C13 C 0.020411160 0.395853050 0.722122460 C14 C 0.578848460 0.250597630 0.365723180 O1 O 0.589892210 0.376807810 0.490522740 N1 N 0.167221510 0.399652500 0.527261250 H1 H 0.361807360 0.223446940 0.160474690 H2 H 0.036831990 0.287086950 0.048949200 H3 H -0.140606660 0.392239090 0.127259220 H4 H 0.011275760 0.431683370 0.317261760 H5 H -0.014658400 0.386921940 0.503678140 H6 H 0.537513930 0.477654450 0.618119070 H7 H 0.574658810 0.512395550 0.820602360 H8 H 0.256610880 0.472833290 0.960550640 H9 H -0.100154550 0.398218800 0.896044260 H10 H -0.133679780 0.362656510 0.694140840 H11 H 0.579164590 0.199433380 0.334388070 H12 H 0.546962520 0.249793010 0.457426060 H13 H 0.770576920 0.272004420 0.354816030 #END data_NPL2016_Tm_YEGJID01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 14.8858 _cell_length_b 8.8874 _cell_length_c 19.2755 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.705700670 0.276072130 0.517172300 C2 C 0.616122590 0.313323490 0.503908170 C3 C 0.572282760 0.253869890 0.446399780 C4 C 0.616737750 0.153904710 0.402639670 C5 C 0.705451250 0.114504290 0.416844000 C6 C 0.750282580 0.174819760 0.473696400 C7 C 0.809634570 0.270260200 0.618385310 C8 C 0.853769960 0.375348100 0.669165950 C9 C 0.860686850 0.337758330 0.739924350 C10 C 0.903210930 0.440093300 0.784000490 C11 C 0.938682900 0.574965270 0.759492580 C12 C 0.932019640 0.610775520 0.689461910 C13 C 0.889011450 0.511254640 0.644755570 C14 C 0.823359920 0.192727220 0.768542300 N1 N 0.748659050 0.340813190 0.575414380 O1 O 0.828229640 0.137240430 0.613884900 H1 H 0.581109120 0.389062510 0.538791400 H2 H 0.503034660 0.284513390 0.436316040 H3 H 0.582463400 0.106526850 0.358130960 H4 H 0.740394630 0.036008900 0.383329730 H5 H 0.818635760 0.142624520 0.485178650 H6 H 0.908814570 0.412855420 0.838680020 H7 H 0.971782870 0.651418770 0.795077470 H8 H 0.960121290 0.714742790 0.669703140 H9 H 0.884161600 0.537430490 0.589949830 H10 H 0.840790590 0.097985230 0.735381930 H11 H 0.749867430 0.196984980 0.771010520 H12 H 0.848273690 0.172757880 0.820961060 H13 H 0.728743510 0.445241480 0.588841360 #END data_NPL2016_Tm_YEJNAC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.8241 _cell_length_b 23.5813 _cell_length_c 26.129 _cell_angle_alpha 90.0 _cell_angle_beta 94.9499 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.117013840 0.903132840 0.345275020 O2 O -0.656104410 1.126094910 0.525519010 O3 O -0.298353320 1.180411490 0.572509010 N1 N -0.323045280 1.120755100 0.388224410 N2 N -0.321020370 1.135964570 0.434306100 N3 N -0.478145260 1.168691380 0.532857060 C1 C 0.013861300 0.955944170 0.358239580 C2 C 0.056736350 0.976225440 0.408875000 C3 C -0.053402160 1.030271290 0.420121060 C4 C -0.208959130 1.064949080 0.380856380 C5 C -0.247570010 1.044538500 0.330342540 C6 C -0.139393370 0.990330260 0.318903920 C7 C -0.416147520 1.193052960 0.441254820 C8 C -0.481332820 1.210435420 0.490801730 C9 C -0.547795130 1.266586730 0.502465500 C10 C -0.561916380 1.306752850 0.463426960 C11 C -0.500775480 1.290463470 0.413588130 C12 C -0.425668870 1.234435640 0.402689010 H1 H 0.222287450 0.884344180 0.375521670 H2 H 0.177288270 0.949320630 0.439178420 H3 H -0.024314960 1.046590190 0.458933350 H4 H -0.365505420 1.072209580 0.300599190 H5 H -0.169148640 0.973816790 0.280128520 H6 H -0.588185270 1.277991560 0.541616120 H7 H -0.617520920 1.350617470 0.471920990 H8 H -0.508078680 1.321901180 0.383272180 H9 H -0.369337200 1.221174470 0.364645210 O4 O 0.709852030 0.342839210 0.244620350 O5 O 1.488405880 0.121891650 0.066394950 O6 O 1.166133410 0.063217460 0.018570420 N4 N 1.172940090 0.126106250 0.203155240 N5 N 1.162896060 0.110027810 0.157243870 N6 N 1.330802860 0.077306100 0.058853580 C13 C 0.816562820 0.290051040 0.232097080 C14 C 0.768465750 0.268836720 0.181812090 C15 C 0.884126790 0.215013770 0.170917370 C16 C 1.051465840 0.181570070 0.210161680 C17 C 1.096256380 0.202951330 0.260304570 C18 C 0.982015580 0.256916960 0.271395610 C19 C 1.272572080 0.053571900 0.150759190 C20 C 1.341827530 0.036090920 0.101388680 C21 C 1.421883100 -0.019746950 0.090415200 C22 C 1.445096610 -0.059409740 0.129889290 C23 C 1.379909480 -0.042987920 0.179529140 C24 C 1.291690650 0.012666730 0.189776890 H10 H 0.584229850 0.359548980 0.214808070 H11 H 0.639808410 0.294864890 0.151493900 H12 H 0.851340190 0.197998240 0.132368800 H13 H 1.223624030 0.176221450 0.290035960 H14 H 1.016138900 0.274166310 0.309885110 H15 H 1.465447550 -0.031254750 0.051404010 H16 H 1.511137110 -0.102987370 0.121893290 H17 H 1.394380560 -0.074038930 0.210205380 H18 H 1.232214350 0.025979780 0.227667720 #END data_NPL2016_Tm_YEJNAC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.3822 _cell_length_b 7.3925 _cell_length_c 11.2315 _cell_angle_alpha 95.3706 _cell_angle_beta 99.0367 _cell_angle_gamma 103.0845 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.890179940 0.111735490 0.126139940 O2 O 1.429887000 0.086963820 0.762699930 O3 O 1.532885320 0.311476450 0.914153210 N1 N 1.559882440 0.274676480 0.462401340 N2 N 1.550276580 0.268738790 0.572735830 N3 N 1.547443800 0.223331370 0.819648040 C1 C 1.049447170 0.148863730 0.212554300 C2 C 1.044286180 0.122818910 0.334249430 C3 C 1.210066510 0.163815070 0.419083400 C4 C 1.384129870 0.231952600 0.383372880 C5 C 1.388031840 0.256199420 0.261508710 C6 C 1.222239520 0.216126150 0.176344870 C7 C 1.726417440 0.297229890 0.650959550 C8 C 1.726142150 0.284750060 0.774780380 C9 C 1.892432140 0.325395600 0.860294170 C10 C 2.064877520 0.374497580 0.822061320 C11 C 2.069019690 0.385853830 0.699028160 C12 C 1.902147960 0.349399280 0.614790130 H1 H 0.783166720 0.057702330 0.161608570 H2 H 1.209413040 0.143524470 0.513175200 H3 H 0.909475420 0.069514820 0.361422250 H4 H 1.902113000 0.361673900 0.519621310 H5 H 1.523998330 0.307304100 0.235851920 H6 H 2.203503260 0.425174110 0.669225400 H7 H 2.195341400 0.404144370 0.887880470 H8 H 1.222730500 0.234627860 0.081933620 H9 H 1.884157520 0.317292500 0.954988580 #END data_NPL2016_Tm_YEPRAN # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.3995 _cell_length_b 8.2741 _cell_length_c 20.5378 _cell_angle_alpha 90.0 _cell_angle_beta 107.216 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874383650 0.857213150 0.656372620 C2 C 0.740708220 0.962124490 0.599112090 C3 C 0.245293350 0.984825600 0.992092980 C4 C 0.643637240 1.111041060 0.624411900 C5 C 0.522173450 1.056013060 0.674993690 C6 C 0.654918030 0.944898520 0.730039680 C7 C 0.822206710 0.856291320 0.719184990 C8 C 0.827352620 1.230108830 0.659292480 C9 C 0.481981430 1.194913180 0.563462120 C10 C 1.033246160 0.756455730 0.645778610 C11 C 1.153461480 0.647999960 0.697051150 C12 C 1.082369970 0.754661030 0.582636560 C13 C 0.605160080 0.929527350 0.793543170 C14 C 0.425140820 0.991513360 0.806452470 C15 C 0.369530490 0.985696400 0.869657390 C16 C 0.181660730 1.067318130 0.874402940 C17 C 0.120033000 1.068045650 0.933402030 C18 C 0.434624800 0.902092310 0.987738460 C19 C 0.493580530 0.903001600 0.928373310 C20 C 0.002260720 1.074537980 1.059833160 C21 C -0.021662810 1.010833060 1.127160630 C22 C 0.213940860 0.968229090 1.168579340 C23 C 0.323849830 0.914934000 1.114791580 N1 N 1.251149230 0.559886170 0.738701020 N2 N 1.122367920 0.753190190 0.531265790 N3 N 0.183973500 0.980625480 1.050376330 H1 H 0.606967190 0.887356890 0.567626920 H2 H 0.838087710 0.998863820 0.566032020 H3 H 0.471692940 1.162527170 0.697989450 H4 H 0.371065290 0.993215060 0.647015650 H5 H 0.915479800 0.776715930 0.759248580 H6 H 0.946436240 1.175884960 0.703293920 H7 H 0.759847960 1.337462280 0.676740680 H8 H 0.914437890 1.269369870 0.623601370 H9 H 0.350914220 1.112746990 0.536567470 H10 H 0.564889800 1.237027310 0.527086880 H11 H 0.407351970 1.299899650 0.580117000 H12 H 0.720486840 0.858573330 0.832477750 H13 H 0.309689930 1.058503320 0.765991660 H14 H 0.082217420 1.132528050 0.830230660 H15 H -0.024647590 1.134118670 0.934457090 H16 H 0.534128620 0.835852540 1.031304250 H17 H 0.639183520 0.837443790 0.927414640 H18 H -0.146003770 1.055482530 1.017472930 H19 H 0.039013640 1.204709790 1.062583710 H20 H -0.097675340 1.098655590 1.152643980 H21 H -0.123396010 0.902156030 1.117484520 H22 H 0.221988890 0.874832230 1.206685060 H23 H 0.296316130 1.075505300 1.195253660 H24 H 0.491131480 0.961377940 1.126267600 H25 H 0.332380670 0.782936540 1.111621800 #END data_NPL2016_Tm_YEPRAN02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2727 _cell_length_b 17.1109 _cell_length_c 9.3687 _cell_angle_alpha 90.0 _cell_angle_beta 96.7717 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672134380 0.478902520 0.347164810 C2 C 0.590156240 0.469465050 0.222680510 C3 C 0.526726810 0.395010430 0.234629270 C4 C 0.598616580 0.324360610 0.257932750 C5 C 0.685305330 0.336276780 0.375304600 C6 C 0.715295580 0.410374860 0.415871570 C7 C 0.463048180 0.402728240 0.360901480 C8 C 0.455546960 0.383903030 0.094853360 C9 C 0.705268890 0.552586220 0.390657070 C10 C 0.783745410 0.563670130 0.506203870 C11 C 0.663442250 0.621059550 0.320937150 C12 C 0.739156040 0.270398440 0.441643010 C13 C 0.727602390 0.195302560 0.396061990 C14 C 0.778550470 0.126832150 0.459423900 C15 C 0.761069840 0.053783970 0.392072710 C16 C 0.807671140 -0.013813020 0.446757230 C17 C 0.875304500 -0.012038770 0.575112490 C18 C 0.894082040 0.061444170 0.642875720 C19 C 0.846909660 0.128250990 0.586513310 C20 C 0.900754150 -0.155841860 0.567341070 C21 C 0.966366310 -0.210855820 0.668486510 C22 C 0.971397930 -0.169205740 0.814014400 C23 C 0.979377890 -0.082902360 0.773598110 N1 N 0.847503960 0.572676230 0.600052150 N2 N 0.629403260 0.676775070 0.264227290 N3 N 0.922412140 -0.078334850 0.629900150 H1 H 0.627118420 0.466555450 0.123936350 H2 H 0.541186040 0.520914130 0.212298770 H3 H 0.554890470 0.272782030 0.281636900 H4 H 0.630320940 0.311539130 0.157372690 H5 H 0.777214020 0.417756760 0.501242140 H6 H 0.510604050 0.409526760 0.463393330 H7 H 0.415724280 0.350906390 0.368198570 H8 H 0.412958620 0.453522080 0.345846180 H9 H 0.498325920 0.377201060 0.002694560 H10 H 0.404807840 0.434034780 0.074496620 H11 H 0.408560180 0.331760420 0.100913490 H12 H 0.795445120 0.284023710 0.531948710 H13 H 0.673619440 0.183524530 0.302091110 H14 H 0.709256800 0.050439820 0.293616070 H15 H 0.791525020 -0.068425150 0.390660580 H16 H 0.947057470 0.065724780 0.739496980 H17 H 0.863460500 0.183002050 0.642469010 H18 H 0.919718380 -0.158437970 0.456951770 H19 H 0.819785740 -0.169920610 0.564855230 H20 H 0.934541860 -0.269585220 0.669404710 H21 H 1.042341380 -0.215332170 0.634964200 H22 H 1.034708060 -0.188399200 0.890877260 H23 H 0.901195550 -0.179017220 0.861898280 H24 H 0.946488750 -0.044532330 0.849008610 H25 H 1.058602070 -0.065114220 0.770971570 #END data_NPL2016_Tm_YIDLEC # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7213 _cell_length_b 7.2672 _cell_length_c 15.3419 _cell_angle_alpha 90.0 _cell_angle_beta 95.3869 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386461330 0.711009570 0.936496500 C2 C 0.329405350 0.553860620 0.889887000 C3 C 0.245298230 0.419520560 0.929427230 C4 C 0.213529070 0.437112710 1.016145030 C5 C 0.269724360 0.595079070 1.062715490 C6 C 0.353389270 0.727536100 1.024239980 C7 C 0.123754170 0.294657080 1.054307600 C8 C 0.069285610 0.299540780 1.132730550 O1 O 0.468746080 0.843223930 0.903491040 O2 O 0.439945310 0.642758730 0.765178090 O3 O 0.303550350 0.393391330 0.759665910 O4 O -0.026452190 0.002473790 1.120554180 O5 O -0.093670250 0.179199560 1.225083900 N1 N 0.358567310 0.526778980 0.798883600 N2 N -0.023961180 0.148191760 1.160813350 H1 H 0.205169360 0.301845880 0.890602900 H2 H 0.247802200 0.612461040 1.130538180 H3 H 0.397084550 0.847780220 1.060024320 H4 H 0.097651370 0.172040350 1.015340460 H5 H 0.077514440 0.410593690 1.179573490 H6 H 0.482820900 0.808433730 0.842795210 #END data_NPL2016_Tm_YIDLEC01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5369 _cell_length_b 20.5322 _cell_length_c 8.2157 _cell_angle_alpha 90.0 _cell_angle_beta 93.7853 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375820620 0.018981640 0.811639780 C2 C 0.576663210 0.005632090 0.719469760 C3 C 0.718221580 0.055625670 0.661654670 C4 C 0.665763550 0.120467300 0.693025370 C5 C 0.464379560 0.133865040 0.785169580 C6 C 0.324129470 0.084813060 0.842545400 C7 C 0.818807960 0.170875430 0.630219010 C8 C 0.792411710 0.235118900 0.646798030 O1 O 0.233172340 -0.025984140 0.870585710 O2 O 0.814781790 -0.071056890 0.601823120 O3 O 0.516127910 -0.105634960 0.735579180 O4 O 0.916413040 0.337840850 0.591155360 O5 O 1.140436970 0.257647140 0.515330920 N1 N 0.642012360 -0.061186200 0.682401620 N2 N 0.964132550 0.279746640 0.579137120 H1 H 0.869790060 0.042488010 0.591856280 H2 H 0.418590440 0.183825040 0.811997420 H3 H 0.170359310 0.095070700 0.913155050 H4 H 0.972244100 0.154988960 0.564772130 H5 H 0.652380860 0.260812160 0.705693530 H6 H 0.294323720 -0.068835720 0.839306400 #END data_NPL2016_Tm_YUJGIT # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.9423 _cell_length_b 12.0571 _cell_length_c 18.106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.569763380 0.750543380 0.781123310 C2 C 0.762481700 0.805509300 0.804526280 C3 C 0.844313750 0.791995730 0.876121300 C4 C 0.730379110 0.722146250 0.924679800 C5 C 0.537785880 0.666297720 0.902098390 C6 C 0.456705970 0.680181570 0.830098460 C7 C -0.005769180 0.577776530 0.726475640 C8 C -0.097592700 0.574617450 0.652042200 C9 C 0.013110730 0.625101910 0.592106860 C10 C -0.077933080 0.620754620 0.521918350 C11 C -0.281409370 0.565477100 0.511141790 C12 C -0.395036730 0.514778950 0.569121840 C13 C -0.302280900 0.519602610 0.639305290 N1 N 0.262376010 0.623124890 0.809208230 N2 N 0.180693920 0.627598600 0.740928240 N3 N -0.378611770 0.560873280 0.436515160 O1 O -0.271784990 0.603784090 0.386182850 O2 O -0.560377460 0.514193600 0.429053830 H1 H 0.505206200 0.761054860 0.725777100 H2 H 0.849295990 0.859840440 0.766279460 H3 H 0.994478920 0.835371870 0.893834450 H4 H 0.791634920 0.710737260 0.980540510 H5 H 0.450196510 0.611662470 0.940086750 H6 H 0.177817000 0.579898070 0.848604520 H7 H -0.099091490 0.533704920 0.769647570 H8 H 0.171062870 0.667237360 0.601788010 H9 H 0.004592050 0.658866820 0.475184270 H10 H -0.552452030 0.472916920 0.558404130 H11 H -0.389144080 0.480338440 0.685006490 #END data_NPL2016_Tm_YUJGIT01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,1/2+x,1/2+z 3 1/2+y,-x,1/2+z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 +y,1/2-x,1/2-z 7 1/2-y,+x,1/2-z 8 1/2+x,1/2+y,-z _cell_length_a 18.7702 _cell_length_b 18.7702 _cell_length_c 7.2117 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.633709300 0.568237860 0.579974430 O2 O 0.671671250 0.677126980 0.554812360 N1 N 1.062548240 0.519993240 0.205522660 N2 N 1.002144800 0.548579460 0.267202170 N3 N 0.679211040 0.612532360 0.540482100 C1 C 1.127512710 0.555977230 0.216803480 C2 C 1.188996350 0.521533800 0.153233470 C3 C 1.254447980 0.555943530 0.161720810 C4 C 1.259503260 0.624773750 0.232736280 C5 C 1.198042870 0.658782390 0.295501390 C6 C 1.132188370 0.625098920 0.288369150 C7 C 0.945575410 0.509886190 0.271128730 C8 C 0.878236220 0.537273590 0.341052020 C9 C 0.818020350 0.492868340 0.340574390 C10 C 0.753030480 0.516882090 0.407219820 C11 C 0.748336080 0.586147690 0.474037070 C12 C 0.806771590 0.631976740 0.473671530 C13 C 0.871519600 0.607267260 0.408819680 H1 H 1.062480980 0.468250650 0.164039760 H2 H 1.185358270 0.467977410 0.097323460 H3 H 1.301686570 0.528716540 0.112295750 H4 H 1.310566540 0.651506290 0.239141390 H5 H 1.201271550 0.712325650 0.351164360 H6 H 1.084437230 0.651208530 0.337123350 H7 H 0.946457120 0.454439520 0.223517360 H8 H 0.822376510 0.439042810 0.287265960 H9 H 0.706321320 0.483226940 0.409213060 H10 H 0.800313250 0.685828260 0.523996390 H11 H 0.917816630 0.641568540 0.408819920 #END data_NPL2016_Tm_YUYHIJ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.3382 _cell_length_b 6.7067 _cell_length_c 19.9378 _cell_angle_alpha 90.0 _cell_angle_beta 93.1643 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.114823560 0.162175190 0.349539100 O2 O 0.196258880 0.455887600 0.262129810 O3 O -0.368281340 0.513726050 0.388518910 C1 C -0.174853260 0.251864980 0.512388670 C2 C -0.292386320 0.198797810 0.442467840 C3 C -0.223674530 0.344390960 0.390089820 C4 C -0.030600990 0.327187630 0.349241210 C5 C 0.029542290 0.483728090 0.301424200 C6 C -0.126018120 0.660086520 0.305190450 C7 C -0.318341900 0.662922920 0.346181850 H1 H 0.190868700 0.157365530 0.306430790 H2 H -0.217313180 0.136902690 0.548876210 H3 H 0.028908410 0.262734800 0.510935290 H4 H -0.245906630 0.394393740 0.529815330 H5 H -0.496865520 0.192987410 0.443634440 H6 H -0.227194730 0.052059710 0.427384190 H7 H -0.094060710 0.784924160 0.272406140 H8 H -0.448929260 0.784935910 0.350402300 #END data_NPL2016_Tm_YUYHIJ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 2/3+x,1/3+y,1/3+z 5 2/3-y,1/3+x-y,1/3+z 6 2/3-x+y,1/3-x,1/3+z 7 1/3+x,2/3+y,2/3+z 8 1/3-y,2/3+x-y,2/3+z 9 1/3-x+y,2/3-x,2/3+z 10 -x,-y,-z 11 +y,-x+y,-z 12 +x-y,+x,-z 13 1/3-x,2/3-y,2/3-z 14 1/3+y,2/3-x+y,2/3-z 15 1/3+x-y,2/3+x,2/3-z 16 2/3-x,1/3-y,1/3-z 17 2/3+y,1/3-x+y,1/3-z 18 2/3+x-y,1/3+x,1/3-z _cell_length_a 21.2899 _cell_length_b 21.2899 _cell_length_c 8.1667 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.191420290 -0.218144170 0.705637290 O2 O -0.274807790 -0.337890860 0.879131650 O3 O -0.058016780 -0.260132060 0.862080180 C1 C 0.020555380 -0.099735740 0.798716860 C2 C -0.033320820 -0.160662980 0.685613140 C3 C -0.087880880 -0.225690760 0.777544910 C4 C -0.160066400 -0.250761020 0.786035000 C5 C -0.209122160 -0.315767510 0.880085690 C6 C -0.173281340 -0.349885240 0.960788190 C7 C -0.100828990 -0.320466490 0.948438320 H1 H -0.242920600 -0.253232510 0.698704590 H2 H 0.063690860 -0.056185460 0.727182100 H3 H -0.006748500 -0.077124150 0.870448960 H4 H 0.045827550 -0.120206500 0.883430130 H5 H -0.003630440 -0.177430440 0.603615970 H6 H -0.062629820 -0.141789860 0.609406060 H7 H -0.205022250 -0.398564130 1.032089990 H8 H -0.069551340 -0.341482780 1.006860740 #END data_NPL2016_Tm_YUYHIJ02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.3424 _cell_length_b 7.5932 _cell_length_c 8.0125 _cell_angle_alpha 58.2702 _cell_angle_beta 74.4324 _cell_angle_gamma 84.1446 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.961226460 0.865089880 0.340669630 O2 O 0.781928560 0.940082960 0.064132390 O3 O 0.481047670 0.709494440 0.647396950 C1 C 0.820000680 0.464715010 0.862246060 C2 C 0.752950050 0.687870260 0.768792930 C3 C 0.672874150 0.748806470 0.594114950 C4 C 0.772454520 0.826482850 0.399036860 C5 C 0.683085450 0.870551230 0.238988160 C6 C 0.480539050 0.827127010 0.308064450 C7 C 0.391931860 0.750201430 0.505424500 H1 H 0.997587300 0.924822680 0.194237530 H2 H 0.870241170 0.421473270 0.994981230 H3 H 0.704421450 0.354958870 0.910396090 H4 H 0.935247030 0.450117190 0.751986810 H5 H 0.871975500 0.795694370 0.715166590 H6 H 0.644830970 0.705103050 0.882626980 H7 H 0.401267050 0.856321960 0.200727780 H8 H 0.241537910 0.713579050 0.570054890 #END data_NPL2016_Tm_YUYPUD # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z _cell_length_a 12.8668 _cell_length_b 3.9118 _cell_length_c 7.0126 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.2886 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.054123190 0.226904640 0.155901470 C2 C 0.106957120 0.082658770 0.001563250 C3 C 0.051845890 -0.059985210 -0.149360020 C4 C 0.111771710 0.372518060 0.310042890 C5 C -0.055559680 0.226698930 0.157359900 C6 C -0.109983840 0.082242340 0.004428850 C7 C -0.056444360 -0.060172390 -0.147928680 C8 C -0.111584240 0.372136690 0.313005630 N1 N 0.158381860 0.490237400 0.434620810 N2 N -0.156879470 0.489723690 0.438800860 H1 H 0.191053870 0.084059060 0.001772170 H2 H 0.093509100 -0.171031190 -0.268162490 H3 H -0.194068290 0.083312910 0.006849610 H4 H -0.099338950 -0.171366470 -0.265618070 #END data_NPL2016_Tm_YUYPUD01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.8844 _cell_length_b 12.9507 _cell_length_c 13.822 _cell_angle_alpha 90.0 _cell_angle_beta 93.628 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.453876450 0.216470340 0.546597260 C2 C 0.397669340 0.377337700 0.632170360 C3 C 0.209787420 0.218491360 0.704024090 C4 C 0.267497210 0.053977430 0.616279400 C5 C 0.062643500 0.166302360 0.782508120 C6 C 0.310368000 0.163334660 0.622392540 C7 C 0.497018790 0.322877380 0.551583920 C8 C 0.254835270 0.325581290 0.708034550 N1 N -0.056331180 0.124128550 0.845950190 N2 N 0.232889850 -0.034419650 0.611332910 H1 H 0.530256830 0.173488300 0.484333420 H2 H 0.431407750 0.460265990 0.636003620 H3 H 0.608316720 0.363278930 0.492490280 H4 H 0.176909420 0.367189710 0.770921100 #END data_NPL2016_Tm_ZECZIQ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7087 _cell_length_b 5.7423 _cell_length_c 18.3851 _cell_angle_alpha 90.0 _cell_angle_beta 110.8091 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.025428100 0.036278690 0.860873760 O2 O -0.063497140 0.336540110 0.882423580 C1 C 0.008582590 0.205085430 0.909762040 C2 C 0.081285880 0.204625650 0.989217120 C3 C 0.161358790 0.050354200 1.017372330 C4 C 0.249087530 -0.304764780 0.985343660 C5 C 0.254732740 -0.469047080 0.931870200 C6 C 0.183920660 -0.461314090 0.855307560 C7 C 0.107938830 -0.289916780 0.832848100 C8 C 0.102484040 -0.125536300 0.887079320 C9 C 0.173003880 -0.128240860 0.964416470 C10 C 0.234406710 0.058304880 1.097830010 C11 C 0.247546580 0.240723830 1.146216050 C12 C 0.322211050 0.258780610 1.225766970 C13 C 0.316437720 0.452633290 1.270578810 C14 C 0.384721370 0.477902010 1.346886250 C15 C 0.460676110 0.309711850 1.379996450 C16 C 0.467857740 0.116456640 1.336120630 C17 C 0.399626680 0.091083280 1.260028020 H1 H 0.065696490 0.336401340 1.025612330 H2 H 0.305130950 -0.312255460 1.044075290 H3 H 0.314098670 -0.603123850 0.949446810 H4 H 0.188163020 -0.589457270 0.813282860 H5 H 0.051775610 -0.279134910 0.774140140 H6 H 0.281757710 -0.095263120 1.118875350 H7 H 0.200495280 0.395689560 1.125219910 H8 H 0.514208290 0.328932070 1.439399510 H9 H 0.527252540 -0.014321830 1.361470550 H10 H 0.407185000 -0.058936340 1.226719470 H11 H 0.257343810 0.584009820 1.244945910 H12 H 0.378696020 0.628808680 1.380426460 #END data_NPL2016_Tm_ZECZIQ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.2385 _cell_length_b 11.3472 _cell_length_c 12.3598 _cell_angle_alpha 101.8767 _cell_angle_beta 116.4675 _cell_angle_gamma 98.6189 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.253977700 0.904674410 0.213818010 O2 O 0.067147510 0.741092350 0.114856610 C1 C 0.142735800 0.826936400 0.210210510 C2 C 0.131168700 0.857493460 0.324007690 C3 C 0.219707930 0.956021880 0.429788160 C4 C 0.426038010 1.146825510 0.524605930 C5 C 0.528361490 1.219577930 0.513951290 C6 C 0.537843440 1.185685490 0.403324780 C7 C 0.444708110 1.079638790 0.304125800 C8 C 0.341609960 1.007090760 0.315333390 C9 C 0.329693660 1.038626030 0.425628780 C10 C 0.207181110 0.981931310 0.544663400 C11 C 0.117514790 0.909131120 0.564325950 C12 C 0.114998950 0.925709450 0.683591860 C13 C -0.002828460 0.860395200 0.681503100 C14 C -0.011047450 0.874265310 0.792142290 C15 C 0.098990680 0.953391640 0.907590900 C16 C 0.217410200 1.018068890 0.911509570 C17 C 0.225557630 1.004397110 0.801051360 H1 H 0.046049940 0.793323210 0.318868820 H2 H 0.420644260 1.174807240 0.610989460 H3 H 0.600955830 1.302619530 0.591465530 H4 H 0.617907750 1.242295160 0.394727260 H5 H 0.448831640 1.050737390 0.217071760 H6 H 0.281435240 1.064016810 0.622235860 H7 H 0.039677450 0.827890190 0.486899450 H8 H -0.088719420 0.798716370 0.591699980 H9 H -0.103140210 0.823244040 0.788323250 H10 H 0.093186960 0.964069690 0.994122750 H11 H 0.303988490 1.078642650 1.001353240 H12 H 0.319346550 1.053232210 0.806182510 O3 O 0.398900590 0.319202480 0.814077000 O4 O 0.187663790 0.336358720 0.697157250 C18 C 0.273878370 0.338593650 0.800447220 C19 C 0.260952820 0.358931680 0.913745500 C20 C 0.361841930 0.359960530 1.028524680 C21 C 0.605568200 0.340842130 1.149762640 C22 C 0.724567670 0.320802560 1.150875230 C23 C 0.732722080 0.299929320 1.039178880 C24 C 0.622209440 0.299740970 0.927446870 C25 C 0.502751890 0.320086550 0.927068850 C26 C 0.491293730 0.340663740 1.037806330 C27 C 0.344664200 0.380453470 1.140893790 C28 C 0.246992290 0.427750050 1.153168660 C29 C 0.225521910 0.448915440 1.262978350 C30 C 0.118455130 0.501263430 1.258336140 C31 C 0.092896370 0.523505280 1.359833470 C32 C 0.174156260 0.493787850 1.468491590 C33 C 0.281007730 0.441578960 1.474679270 C34 C 0.306409320 0.419293280 1.373376720 H13 H 0.161365310 0.369527080 0.898974260 H14 H 0.601618330 0.358176370 1.237294840 H15 H 0.811228520 0.321546130 1.238346040 H16 H 0.825654900 0.284146060 1.039678940 H17 H 0.625232450 0.284326380 0.839446130 H18 H 0.416627240 0.354066760 1.218953430 H19 H 0.176521950 0.456585770 1.075803890 H20 H 0.054966500 0.524558320 1.173803220 H21 H 0.009653360 0.563984250 1.354078140 H22 H 0.154662750 0.510984630 1.547861160 H23 H 0.344524210 0.418163950 1.559029650 H24 H 0.389678990 0.378512800 1.380135820 #END data_NPL2016_Tm_ZEDPIH # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.7515 _cell_length_b 10.0162 _cell_length_c 15.7696 _cell_angle_alpha 90.0 _cell_angle_beta 97.4811 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.217603640 0.212010110 0.537980020 O2 O 0.139744810 0.009263030 0.562009560 C1 C 0.139179890 0.144959710 0.566130530 C2 C 0.029638800 0.191042710 0.605813890 C3 C 0.006854070 0.316414590 0.629547330 C4 C 0.087791230 0.435129790 0.633647700 C5 C 0.035228950 0.557175770 0.603915270 C6 C 0.108332910 0.671890500 0.605892480 C7 C 0.234769000 0.666691540 0.639110630 C8 C 0.287587210 0.546140620 0.669798610 C9 C 0.215097350 0.431059020 0.666558780 H1 H 0.205404060 -0.016445890 0.528737230 H2 H -0.040788170 0.115082830 0.610680770 H3 H -0.085268680 0.333901730 0.648979050 H4 H -0.063433270 0.561475420 0.578556710 H5 H 0.066607860 0.765233270 0.581888620 H6 H 0.291824190 0.756135280 0.641327950 H7 H 0.385839800 0.541711390 0.695931710 H8 H 0.256841520 0.337603990 0.689813490 O3 O 0.304993340 0.934062200 0.452447560 O4 O 0.395237540 1.133645740 0.438683220 C10 C 0.379532730 1.001552650 0.420339890 C11 C 0.463598700 0.961514210 0.358087090 C12 C 0.476243390 0.840086260 0.323785190 C13 C 0.420942780 0.709793330 0.339025720 C14 C 0.394358290 0.623929500 0.268577040 C15 C 0.341017550 0.499226870 0.277440800 C16 C 0.315713570 0.456840610 0.357570390 C17 C 0.343565880 0.540203220 0.428253040 C18 C 0.394879660 0.665881870 0.419259420 H9 H 0.337766260 1.157504370 0.478571460 H10 H 0.515962130 1.043541220 0.335356230 H11 H 0.536487190 0.837629580 0.273426620 H12 H 0.415331190 0.656260150 0.206335400 H13 H 0.319959160 0.434967720 0.222149990 H14 H 0.274928720 0.359248930 0.364966780 H15 H 0.324598840 0.507380330 0.490783060 H16 H 0.414097770 0.730478100 0.474139020 #END data_NPL2016_Tm_ZEDPIH01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.5683 _cell_length_b 15.5359 _cell_length_c 8.4922 _cell_angle_alpha 90.0 _cell_angle_beta 112.368 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.914965120 0.961918170 0.145536820 O2 O 0.840263170 1.095701530 0.039221980 C1 C 0.811537310 1.027918600 0.130186210 C2 C 0.638379230 1.048306570 0.194794790 C3 C 0.557970320 0.997964810 0.286690070 C4 C 0.631648070 0.916363760 0.376690350 C5 C 0.471153040 0.864281080 0.401120440 C6 C 0.526434120 0.785900540 0.485347380 C7 C 0.745001560 0.758770390 0.550000430 C8 C 0.906450870 0.810352290 0.528910480 C9 C 0.851027360 0.888103660 0.442342010 H1 H 0.938822990 1.076875120 -0.014382460 H2 H 0.554640160 1.108530630 0.146873390 H3 H 0.410776390 1.023152390 0.300081900 H4 H 0.301294690 0.885837010 0.352568980 H5 H 0.399823890 0.746365870 0.501474310 H6 H 0.789484280 0.697948050 0.616901030 H7 H 1.076826810 0.789657640 0.579654270 H8 H 0.976952540 0.926677210 0.424306080 #END data_NPL2016_Tm_ZENQDX # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3424 _cell_length_b 9.3784 _cell_length_c 13.9257 _cell_angle_alpha 90.0 _cell_angle_beta 95.1727 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.113607400 0.445309410 0.252654400 O2 O 0.123204620 0.086788520 0.390716440 N1 N 0.166360510 0.526821300 0.329632920 N2 N 0.128310500 0.230265210 0.364704620 C1 C 0.197610380 0.467835070 0.414269590 C2 C 0.178910900 0.314424370 0.436583690 C3 C 0.216038520 0.267111470 0.535422970 C4 C 0.267123200 0.360917340 0.606066400 C5 C 0.344823210 0.604631820 0.664827560 C6 C 0.366226250 0.748991870 0.648302990 C7 C 0.332454900 0.802422610 0.554681480 C8 C 0.277875680 0.712131040 0.478583570 C9 C 0.255616240 0.565891280 0.494177740 C10 C 0.289770940 0.511666190 0.588685220 H1 H 0.108860200 0.344106900 0.273809000 H2 H 0.040862370 0.045451220 0.340557200 H3 H 0.199884140 0.155027150 0.549986900 H4 H 0.292716560 0.323490050 0.679781990 H5 H 0.370485200 0.561544530 0.737050620 H6 H 0.408866370 0.819956040 0.707486910 H7 H 0.348980800 0.915272650 0.541156830 H8 H 0.251664070 0.753050450 0.406076800 #END data_NPL2016_Tm_ZENQDX01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3636 _cell_length_b 11.1667 _cell_length_c 14.1193 _cell_angle_alpha 90.0 _cell_angle_beta 99.8511 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209728460 0.285463320 0.636652030 C2 C 0.138842290 0.177728850 0.625427260 C3 C 0.050596740 0.170147780 0.543678070 C4 C 0.034421420 0.258445490 0.477727670 C5 C 0.082546400 0.453483330 0.412433600 C6 C 0.147520360 0.555086280 0.417919600 C7 C 0.233674110 0.569038460 0.495282750 C8 C 0.254376590 0.482120440 0.566262990 C9 C 0.189347900 0.378907030 0.561715610 C10 C 0.102309060 0.364596460 0.483594260 N1 N 0.289049270 0.307746400 0.707919440 N2 N 0.159386260 0.095702620 0.691604420 O1 O 0.313257000 0.227291910 0.779320460 O2 O 0.088934390 -0.002264690 0.675789660 H1 H 0.264284940 0.156681010 0.765123720 H2 H 0.120939390 -0.057874490 0.724758990 H3 H -0.000849470 0.091492600 0.537649620 H4 H -0.032066380 0.250961880 0.416963030 H5 H 0.015400230 0.441342820 0.352858390 H6 H 0.131706610 0.623207540 0.362644980 H7 H 0.284936170 0.648272160 0.500062740 H8 H 0.320928330 0.492591320 0.626208040 #END data_NPL2016_Tm_ZEPFAB # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.7572 _cell_length_b 11.2632 _cell_length_c 23.1928 _cell_angle_alpha 90.0 _cell_angle_beta 97.9932 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.253491630 0.203144790 0.504641160 C1 C 0.364674190 0.175330710 0.471354370 C2 C 0.277267490 0.251147480 0.560596830 C3 C 0.138167850 0.258259370 0.580795290 C4 C 0.119633740 0.261448410 0.637783610 C5 C 0.232366600 0.287770990 0.685738700 C6 C 0.311134080 0.391586120 0.685741010 C7 C 0.410854700 0.418687400 0.732689650 C8 C 0.434121860 0.341978490 0.780151570 C9 C 0.355852880 0.238591090 0.780741700 C10 C 0.254360470 0.212571160 0.734283940 C11 C -0.015401730 0.232423720 0.656947890 C12 C -0.084784140 0.126995180 0.639183320 C13 C -0.207702790 0.097347970 0.659587410 C14 C -0.262863580 0.172464960 0.698226890 C15 C -0.193485710 0.276623330 0.716788290 C16 C -0.069872960 0.305708430 0.696849470 C17 C 0.113393590 0.185885310 0.483544670 C18 C 0.035049000 0.236480620 0.529179020 C19 C -0.096124700 0.280363780 0.517002720 C20 C -0.194333530 0.242498800 0.466060160 C21 C -0.208113460 0.122719590 0.449999000 C22 C -0.303903030 0.087819090 0.403103130 C23 C -0.386602350 0.172113930 0.370960870 C24 C -0.373860190 0.291615480 0.386362430 C25 C -0.279569370 0.326372590 0.433814030 C26 C -0.148816000 0.372623330 0.553984090 C27 C -0.070011420 0.473936980 0.570775860 C28 C -0.121562690 0.562249470 0.603638220 C29 C -0.252646630 0.550544580 0.620439970 C30 C -0.332067130 0.450462760 0.603729060 C31 C -0.281060780 0.362646420 0.570371220 O1 O 0.391780580 0.274773700 0.585107300 O2 O 0.073432970 0.144026810 0.436109580 H1 H 0.317854780 0.139144670 0.429739600 H2 H 0.434908160 0.110536930 0.494660420 H3 H 0.423469790 0.255359310 0.464603540 H4 H 0.293754070 0.450636010 0.648668150 H5 H 0.470946630 0.499487960 0.732103760 H6 H 0.512476950 0.362841030 0.816605970 H7 H 0.373278150 0.178660690 0.817592570 H8 H 0.191839190 0.133279480 0.735150120 H9 H -0.041560210 0.068564220 0.609312940 H10 H -0.260037260 0.015249090 0.645615470 H11 H -0.358892860 0.149480830 0.714025920 H12 H -0.235600660 0.335343880 0.746907020 H13 H -0.015598330 0.386380790 0.711479240 H14 H -0.144121910 0.057178980 0.474916420 H15 H -0.313691870 -0.005277660 0.391472660 H16 H -0.460906590 0.144808870 0.334210170 H17 H -0.437686700 0.357668100 0.361475560 H18 H -0.270404690 0.419157060 0.445955170 H19 H 0.031431380 0.483320140 0.557442350 H20 H -0.059769870 0.640554640 0.615918000 H21 H -0.292665360 0.619288360 0.646228740 H22 H -0.433830550 0.440517730 0.616795500 H23 H -0.342667680 0.284701030 0.557541530 #END data_NPL2016_Tm_ZEPFAB01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.6063 _cell_length_b 9.5135 _cell_length_c 12.3704 _cell_angle_alpha 90.0 _cell_angle_beta 113.1513 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.838393230 0.076440640 0.651088440 C1 C 0.760596420 -0.045960050 0.602846470 C2 C 0.969254720 0.070654580 0.700758960 C3 C 1.012397660 0.219605660 0.730248080 C4 C 1.127837010 0.265892380 0.741434400 C5 C 1.237870170 0.172321920 0.774695760 C6 C 1.263319490 0.073658410 0.865232480 C7 C 1.369681170 -0.010140410 0.899283820 C8 C 1.451906260 0.002120680 0.842633110 C9 C 1.427703160 0.099723390 0.752322340 C10 C 1.322302240 0.185044640 0.719428020 C11 C 1.150555280 0.415010220 0.720985350 C12 C 1.067946420 0.487050370 0.622082990 C13 C 1.090960250 0.625647720 0.601439340 C14 C 1.196886800 0.694868540 0.679532700 C15 C 1.279941110 0.624050620 0.777696450 C16 C 1.257515090 0.484939750 0.797819630 C17 C 0.789424950 0.210688820 0.651091100 C18 C 0.900246580 0.302780140 0.714882270 C19 C 0.891940120 0.425314750 0.768235690 C20 C 0.773335230 0.504524910 0.735648510 C21 C 0.702807020 0.541102870 0.618484920 C22 C 0.595611120 0.622879240 0.589157050 C23 C 0.556727090 0.668527380 0.676427700 C24 C 0.626485000 0.633251630 0.793460730 C25 C 0.734895960 0.553514420 0.823031690 C26 C 1.001175780 0.487717690 0.864901590 C27 C 1.077404230 0.405456740 0.960113330 C28 C 1.176892510 0.465390660 1.052659650 C29 C 1.201884550 0.608620560 1.051568510 C30 C 1.125925990 0.691505740 0.957929560 C31 C 1.025598340 0.631853710 0.865883450 O1 O 1.027515830 -0.037185620 0.708828760 O2 O 0.678271880 0.236027040 0.610983970 H1 H 0.806177530 -0.137628200 0.654766210 H2 H 0.748202020 -0.063699390 0.511610640 H3 H 0.669399870 -0.027601460 0.606007700 H4 H 1.199548640 0.064115390 0.909242650 H5 H 1.388269850 -0.085490080 0.969844980 H6 H 1.534635930 -0.063749150 0.868952580 H7 H 1.491178120 0.109548350 0.707767990 H8 H 1.303997220 0.261555970 0.649814060 H9 H 0.986119610 0.433027700 0.561138530 H10 H 1.026609480 0.679583390 0.524091100 H11 H 1.214618710 0.803164960 0.663587810 H12 H 1.362210850 0.677261700 0.839029030 H13 H 1.321788090 0.430244150 0.874501200 H14 H 0.732834260 0.504918560 0.550787650 H15 H 0.542053030 0.650561040 0.498081630 H16 H 0.472730500 0.731728480 0.653436160 H17 H 0.596732970 0.668587510 0.861723310 H18 H 0.790188190 0.527730250 0.914138710 H19 H 1.057627640 0.294381100 0.961099600 H20 H 1.234620000 0.400524150 1.125992720 H21 H 1.279742570 0.655272380 1.123621190 H22 H 1.144796170 0.802876630 0.956435270 H23 H 0.966555830 0.696304080 0.793099910 #END data_NPL2016_Tm_ZEXREZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 14.153 _cell_length_b 5.9729 _cell_length_c 16.8473 _cell_angle_alpha 90.0 _cell_angle_beta 95.9099 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.764264820 0.665859850 0.025278610 C2 C 0.861670640 0.554614790 0.030215930 C3 C 0.860671760 0.363555960 0.092107960 C4 C 0.762302590 0.371829130 0.118700760 C5 C 0.723661270 0.227014700 0.171072140 C6 C 0.630267140 0.258369610 0.188186120 C7 C 0.576444440 0.433355280 0.152231790 C8 C 0.614375620 0.576996650 0.098689330 C9 C 0.708263940 0.546866930 0.080812100 C10 C 0.735742310 0.834620590 -0.025226020 C11 C 0.638265180 0.945706660 -0.030364040 C12 C 0.639747930 1.137909510 -0.091773080 C13 C 0.737973470 1.128738350 -0.118577820 C14 C 0.776620700 1.273062660 -0.171104480 C15 C 0.869860710 1.240807420 -0.188476340 C16 C 0.923492910 1.065341250 -0.152653140 C17 C 0.885534590 0.922135200 -0.098986690 C18 C 0.791804730 0.953213880 -0.080817580 H1 H 0.917888460 0.675759490 0.047791120 H2 H 0.875433770 0.489137000 -0.028075690 H3 H 0.914855950 0.387982970 0.142544200 H4 H 0.874824060 0.200659180 0.066131860 H5 H 0.765961990 0.091127730 0.198752100 H6 H 0.599453830 0.146712630 0.229211510 H7 H 0.503866330 0.457508310 0.165681310 H8 H 0.570350060 0.709074060 0.071407530 H9 H 0.582223390 0.824638770 -0.048572840 H10 H 0.623965790 1.009952480 0.027954220 H11 H 0.585342390 1.115478240 -0.142169600 H12 H 0.626208750 1.300498500 -0.065284860 H13 H 0.734436770 1.409250300 -0.198703800 H14 H 0.900686290 1.352059380 -0.229625730 H15 H 0.995937630 1.040388370 -0.166328870 H16 H 0.929408460 0.789539640 -0.071901720 #END data_NPL2016_Tm_ZEXREZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 44.0803 _cell_length_b 8.2759 _cell_length_c 7.432 _cell_angle_alpha 90.0 _cell_angle_beta 99.2219 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015361690 1.011950590 0.009909770 C2 C 0.030783680 1.177316450 0.018863500 C3 C 0.065830950 1.146577480 0.045143510 C4 C 0.068805190 0.965223690 0.045232200 C5 C 0.095714510 0.875608150 0.062127740 C6 C 0.094111050 0.707350300 0.059915270 C7 C 0.065592640 0.630812370 0.040894490 C8 C 0.038524710 0.720138490 0.023839780 C9 C 0.039825260 0.889645660 0.025673530 C10 C -0.015357490 0.987818800 -0.009203020 C11 C -0.030812030 0.822465280 -0.018759930 C12 C -0.065826610 0.853541960 -0.041567650 C13 C -0.068793960 1.034870760 -0.044942310 C14 C -0.095710620 1.124571250 -0.064040300 C15 C -0.094109210 1.292813160 -0.064664530 C16 C -0.065585510 1.369218280 -0.046333060 C17 C -0.038512840 1.279789290 -0.027268470 C18 C -0.039808560 1.110278360 -0.026251100 H1 H 0.024575390 1.248768270 0.131185270 H2 H 0.023102000 1.245563590 -0.106141960 H3 H 0.076376030 1.200980370 -0.063910960 H4 H 0.077572420 1.197969020 0.173239780 H5 H 0.117818440 0.936033510 0.076994230 H6 H 0.114981810 0.636116790 0.072984380 H7 H 0.064405970 0.499969460 0.039262220 H8 H 0.016885760 0.656845680 0.009308180 H9 H -0.024953230 0.752490750 -0.133156240 H10 H -0.022830530 0.752670900 0.104657300 H11 H -0.075909710 0.801471840 0.070597940 H12 H -0.078020380 0.799910640 -0.167192810 H13 H -0.117816490 1.064211770 -0.078402670 H14 H -0.114985500 1.364127190 -0.079470530 H15 H -0.064397470 1.500051940 -0.046993100 H16 H -0.016881300 1.343042270 -0.013736300 C19 C 0.234950030 0.765929900 0.472062440 C20 C 0.221760860 0.844987110 0.291052540 C21 C 0.186621550 0.857110100 0.286230740 C22 C 0.181229310 0.780029930 0.462015940 C23 C 0.153229560 0.754924400 0.520234210 C24 C 0.152577940 0.681016000 0.688155060 C25 C 0.179956650 0.632794390 0.795596600 C26 C 0.208089370 0.656388580 0.737105030 C27 C 0.209044660 0.729992540 0.567903290 C28 C 0.265138510 0.734687070 0.527633410 C29 C 0.278388230 0.656500060 0.709109960 C30 C 0.313497290 0.643595250 0.713011730 C31 C 0.318855570 0.720992570 0.537380120 C32 C 0.346839870 0.745964570 0.478916140 C33 C 0.347462110 0.819953090 0.311013310 C34 C 0.320069230 0.868322240 0.203843110 C35 C 0.291951650 0.844703720 0.262518520 C36 C 0.291021580 0.770934900 0.431677160 H17 H 0.227166510 0.773101050 0.176865450 H18 H 0.231895070 0.964341880 0.279509110 H19 H 0.178774950 0.982719950 0.278062730 H20 H 0.173835650 0.794653710 0.168157930 H21 H 0.132028650 0.793048740 0.436017590 H22 H 0.130840160 0.661046380 0.735157770 H23 H 0.179395020 0.575691550 0.926299410 H24 H 0.228784540 0.617007670 0.823484690 H25 H 0.273111760 0.729457960 0.822825940 H26 H 0.268202580 0.537493390 0.722032170 H27 H 0.321210700 0.517745210 0.720310680 H28 H 0.326420170 0.705256090 0.831219470 H29 H 0.368048850 0.707745380 0.562971980 H30 H 0.369185540 0.839884950 0.263828410 H31 H 0.320603560 0.925554680 0.073182490 H32 H 0.271254500 0.884233280 0.176297680 #END data_NPL2016_Tm_ZILHOR # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.3342 _cell_length_b 14.5952 _cell_length_c 14.359 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.644338280 0.081091960 0.672347840 N1 N 0.844390570 0.124059870 0.753834520 C1 C 1.000676680 0.016149600 0.621868750 C2 C 0.861085450 0.003198500 0.637316420 C3 C 0.777991630 -0.076078710 0.598188610 C4 C 0.771415880 0.071956900 0.689370820 C5 C 0.786838060 0.194471690 0.809765100 C6 C 0.675432470 0.250980370 0.778958620 C7 C 0.627471690 0.321792090 0.835769380 C8 C 0.689816830 0.338125850 0.922329900 C9 C 0.801609410 0.282299150 0.952381500 C10 C 0.849704580 0.210777230 0.896644180 H1 H 0.941585110 0.100898590 0.773301810 H2 H 1.062632240 -0.032598280 0.581582420 H3 H 1.057035190 0.076602290 0.645920650 H4 H 0.698145890 -0.051041000 0.548734090 H5 H 0.848779740 -0.124349260 0.562899680 H6 H 0.719294170 -0.112129860 0.652941220 H7 H 0.625957240 0.237953240 0.712359630 H8 H 0.540562450 0.364923490 0.811606320 H9 H 0.651753830 0.393649260 0.965850310 H10 H 0.851373040 0.294039730 1.019521250 H11 H 0.936171000 0.166949550 0.920516020 #END data_NPL2016_Tm_ZILHOR02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.559 _cell_length_b 9.4086 _cell_length_c 9.8827 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.271771550 0.263230600 0.051738730 N1 N 0.180061730 0.264020800 0.262004840 C1 C 0.375276670 0.472580610 0.319089050 C2 C 0.389702320 0.364979050 0.232469710 C3 C 0.276298250 0.291916890 0.171769690 C4 C 0.515348260 0.315914360 0.178863250 C5 C 0.061844660 0.201605250 0.231473770 C6 C -0.001305870 0.229567770 0.109986620 C7 C -0.120145190 0.170446410 0.087498510 C8 C -0.177969470 0.085502750 0.185065580 C9 C -0.115314420 0.059015140 0.306445050 C10 C 0.004116760 0.116295750 0.329518670 H1 H 0.455909870 0.533505250 0.354485100 H2 H 0.282482920 0.508203400 0.351519640 H3 H 0.201615560 0.273299900 0.360975620 H4 H 0.592438590 0.382204770 0.216422490 H5 H 0.514335700 0.318760600 0.068387360 H6 H 0.533542490 0.205567660 0.208142370 H7 H 0.043845940 0.294426160 0.033892480 H8 H -0.168220460 0.191893100 -0.007222080 H9 H -0.270779310 0.040395620 0.166668900 H10 H -0.159020550 -0.006886470 0.383311010 H11 H 0.053397310 0.094581010 0.423631060 #END data_NPL2016_Tm_ZIWVIK # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 8.0245 _cell_length_b 16.1687 _cell_length_c 5.9458 _cell_angle_alpha 90.0 _cell_angle_beta 92.5404 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.246399180 0.118115050 0.038471530 O2 O 0.752882360 -0.118392850 -0.041378750 C1 C 0.339598620 -0.016521360 -0.085417230 C2 C 0.185736300 -0.052150500 -0.206605390 C3 C 0.220518390 -0.051584520 -0.463019250 C4 C 0.363242710 -0.116641140 -0.480993030 C5 C 0.391348940 -0.147764570 -0.233352390 C6 C 0.532893600 0.075562390 0.097874360 C7 C 0.210322320 -0.145285150 -0.153171850 C8 C 0.370935360 0.060036990 0.015141960 C9 C 0.213933470 0.167386280 -0.157476790 C10 C 0.659606400 0.016195300 0.082753830 C11 C 0.813612000 0.052030130 0.202851770 C12 C 0.779577820 0.052366260 0.459498000 C13 C 0.636326240 0.117140640 0.476719370 C14 C 0.608130560 0.147871910 0.228799230 C15 C 0.466475370 -0.075781850 -0.101211580 C16 C 0.788909850 0.145113330 0.147850910 C17 C 0.628348850 -0.060328190 -0.018015140 C18 C 0.785924380 -0.167373380 0.154969040 H1 H 0.067838400 -0.024221830 -0.163893180 H2 H 0.108880420 -0.070377380 -0.561938950 H3 H 0.256732410 0.009631630 -0.520499190 H4 H 0.477009500 -0.090328700 -0.544701570 H5 H 0.324423620 -0.167824470 -0.591331090 H6 H 0.458916470 -0.205948080 -0.217284940 H7 H 0.201701300 -0.159305820 0.025478240 H8 H 0.124968400 -0.185114560 -0.252376470 H9 H 0.119633420 0.212575960 -0.114727870 H10 H 0.166475730 0.129799210 -0.299668960 H11 H 0.326913930 0.199685530 -0.206123550 H12 H 0.931455150 0.024020720 0.160247720 H13 H 0.891378770 0.071771800 0.557115320 H14 H 0.744229400 -0.008715100 0.519009960 H15 H 0.522718020 0.090672320 0.540455740 H16 H 0.674625910 0.168514400 0.586705240 H17 H 0.540150710 0.205910370 0.211896420 H18 H 0.796938510 0.158693670 -0.031131060 H19 H 0.874632450 0.185130730 0.245876660 H20 H 0.880521910 -0.212440910 0.112450630 H21 H 0.833240180 -0.129532390 0.296733830 H22 H 0.673238670 -0.199813640 0.204116250 #END data_NPL2016_Tm_ZIWVIK01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.0447 _cell_length_b 8.792 _cell_length_c 15.0128 _cell_angle_alpha 85.8239 _cell_angle_beta 89.0685 _cell_angle_gamma 76.7715 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063742060 0.365278410 0.060674110 C2 C 0.346211410 0.150826040 0.118841310 C3 C -0.061394690 0.362593660 -0.015970880 C4 C 0.123099430 0.505144920 0.075973540 C5 C 0.233126680 0.557074600 0.154994970 C6 C 0.036489030 0.666654320 0.204443900 C7 C -0.028375590 0.814887280 0.137980540 C8 C -0.133433550 0.229555280 -0.057353790 C9 C 0.350962990 0.679089110 0.106966820 C10 C -0.062946850 0.634588800 -0.061189300 C11 C -0.349758470 0.847952590 -0.116630040 C12 C 0.060113590 0.637766120 0.015893530 C13 C -0.123961180 0.495069640 -0.076141910 C14 C -0.231695360 0.442783990 -0.155666020 C15 C -0.033202300 0.333288040 -0.204305740 C16 C 0.030485050 0.185165890 -0.137638110 C17 C 0.133301640 0.770688290 0.057030920 C18 C -0.350021330 0.320680210 -0.108192280 O1 O 0.115154150 0.235566510 0.120875980 O2 O -0.117904100 0.765316390 -0.120564740 H1 H 0.366420900 0.058608810 0.172678740 H2 H 0.463128940 0.226271000 0.129598300 H3 H 0.387159860 0.098112420 0.054893950 H4 H 0.337195250 0.464366030 0.198269080 H5 H 0.097230910 0.695535050 0.267838140 H6 H -0.104729580 0.610649450 0.218773830 H7 H 0.004751230 0.918012520 0.166913470 H8 H -0.206737700 0.841542660 0.118215280 H9 H -0.149075050 0.131355840 -0.011149430 H10 H 0.486839370 0.627016730 0.062168200 H11 H 0.415442530 0.749381970 0.153141220 H12 H -0.373648790 0.942007510 -0.169495720 H13 H -0.465288770 0.771641120 -0.127609070 H14 H -0.389029570 0.898054860 -0.051885700 H15 H -0.334771000 0.535358480 -0.199320490 H16 H -0.091920470 0.304105550 -0.267990410 H17 H 0.108005730 0.389570400 -0.217968120 H18 H -0.001578350 0.081898550 -0.166758140 H19 H 0.208323490 0.158765350 -0.117174220 H20 H 0.147946320 0.868965750 0.010717280 H21 H -0.487195640 0.371802380 -0.063675390 H22 H -0.412609820 0.249961050 -0.154659510 C19 C 0.155138950 0.942919400 0.431212980 C20 C 0.532594210 0.846569060 0.383466130 C21 C 0.028037000 1.096816670 0.426539240 C22 C 0.124358090 0.846783880 0.506252590 C23 C 0.234089530 0.678206610 0.536472800 C24 C 0.396203650 0.684444070 0.615444640 C25 C 0.228192070 0.749965640 0.691005540 C26 C 0.009286760 1.228288310 0.354129880 C27 C 0.033703650 0.630599980 0.588283730 C28 C -0.153214170 1.058732470 0.569844170 C29 C -0.531407910 1.149136470 0.618754870 C30 C -0.027425450 0.904531990 0.574241000 C31 C -0.124307940 1.154298780 0.494350680 C32 C -0.235718590 1.322463920 0.464011560 C33 C -0.397095960 1.314931750 0.385005110 C34 C -0.228415150 1.249769790 0.309571200 C35 C -0.009883160 0.772893630 0.646500420 C36 C -0.035997030 1.370992750 0.412106720 O3 O 0.297052740 0.891566240 0.361210370 O4 O -0.295073710 1.110673670 0.639758120 H23 H 0.624185470 0.825186080 0.320802230 H24 H 0.572505950 0.739910010 0.428102710 H25 H 0.586581880 0.940616120 0.415065250 H26 H 0.310968140 0.604144850 0.484010100 H27 H 0.496029370 0.567036120 0.635297970 H28 H 0.514426040 0.758523200 0.597372520 H29 H 0.254860280 0.859674790 0.713333190 H30 H 0.243659000 0.665822780 0.749112010 H31 H 0.150599070 1.215924570 0.307390300 H32 H -0.109899520 0.630341690 0.545221910 H33 H 0.084069720 0.518017560 0.627104780 H34 H -0.621659660 1.171914070 0.681578950 H35 H -0.577278630 1.253374590 0.572421540 H36 H -0.581190570 1.051236440 0.589568790 H37 H -0.313823460 1.395928360 0.516544100 H38 H -0.497974100 1.431943370 0.364974970 H39 H -0.514394270 1.240194830 0.403164540 H40 H -0.253726470 1.139583550 0.287432520 H41 H -0.244587020 1.333678600 0.251335270 H42 H -0.151097340 0.785512940 0.693293940 H43 H 0.106779890 1.372392370 0.455352230 H44 H -0.087360690 1.483316540 0.373094130 #END data_NPL2016_Tm_ZOWSUZ # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.5709 _cell_length_b 12.3305 _cell_length_c 13.2264 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.900312510 0.210193120 0.452965260 C2 C 0.921521940 0.283200600 0.533460240 C3 C 0.926257670 0.246524650 0.632348190 C4 C 0.909835460 0.135985300 0.650838220 C5 C 0.887473150 0.062099500 0.572386630 C6 C 0.881890230 0.099098930 0.473580920 C7 C 0.950549860 0.208420160 0.265399290 C8 C 1.055941070 0.119939850 0.258394070 C9 C 1.106219000 0.071844030 0.161555600 C10 C 1.042921720 0.128958980 0.065885750 C11 C 1.009765860 0.249965940 0.082281270 C12 C 0.886760740 0.267725100 0.172452460 N1 N 0.887789730 0.251817130 0.354823820 N2 N 0.916437000 0.096444240 0.755582980 O1 O 0.893532610 -0.000693240 0.769697980 O2 O 0.943453240 0.163198150 0.822426680 O3 O 1.190354320 -0.012365300 0.157025600 H1 H 0.848602840 0.329924890 0.351074910 H2 H 0.936165120 0.369029620 0.517786880 H3 H 0.943970690 0.301503780 0.695145450 H4 H 0.872715790 -0.023021520 0.589882760 H5 H 0.860878270 0.042435450 0.412472810 H6 H 1.104947820 0.078265750 0.324613960 H7 H 0.920217880 0.088802460 0.042338960 H8 H 1.140045630 0.113735250 0.006615160 H9 H 1.135470720 0.290866600 0.097080260 H10 H 0.953252240 0.286937740 0.014532860 H11 H 0.874917760 0.354454540 0.189322180 H12 H 0.752992960 0.239274730 0.154599720 #END data_NPL2016_Tm_ZOWSUZ01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9683 _cell_length_b 13.3117 _cell_length_c 13.6555 _cell_angle_alpha 90.0 _cell_angle_beta 106.3308 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243665970 0.076738690 0.461018280 C2 C 0.269502330 0.007057200 0.541297790 C3 C 0.355454990 0.035320030 0.641357710 C4 C 0.416699600 0.134493310 0.662321020 C5 C 0.394697440 0.204508020 0.584522500 C6 C 0.308348930 0.176096720 0.484077480 C7 C 0.069527740 0.089130450 0.271233910 C8 C 0.025001240 0.188330260 0.258540320 C9 C -0.062352680 0.233811370 0.158159930 C10 C -0.101714640 0.164477910 0.065762480 C11 C -0.151909590 0.058418910 0.093594960 C12 C 0.019131300 0.018098660 0.181020220 N1 N 0.157119480 0.041100560 0.362563430 N2 N 0.506930180 0.165331260 0.768496470 O1 O 0.560294100 0.252964020 0.784246220 O2 O 0.523731570 0.101406830 0.834977290 O3 O -0.101176290 0.323228850 0.149103860 H1 H 0.148875680 -0.034496470 0.358014140 H2 H 0.219616670 -0.069800690 0.524237670 H3 H 0.375048220 -0.017455750 0.703511740 H4 H 0.446486330 0.280508320 0.603384740 H5 H 0.298228080 0.230252460 0.424233990 H6 H 0.047857290 0.239959690 0.321643710 H7 H -0.220468450 0.197729030 0.004618500 H8 H 0.033799530 0.162849270 0.039887230 H9 H -0.289380740 0.059951280 0.117321890 H10 H -0.177952910 0.008219930 0.027832680 H11 H -0.020082330 -0.055534640 0.205726030 H12 H 0.153109070 0.006721350 0.155171410 #END data_NPL2016_Tm_ZZZBLP02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.4363 _cell_length_b 4.2588 _cell_length_c 15.2021 _cell_angle_alpha 90.0 _cell_angle_beta 106.6673 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.377471430 0.295884030 0.372913650 Cl2 Cl 0.132713630 0.814088040 0.236758300 C1 C 0.135317730 0.928741110 0.348788570 C2 C 0.078977770 1.095736780 0.361345080 C3 C 0.079322080 1.192165890 0.450938340 C4 C 0.135747370 1.119203110 0.525139320 C5 C 0.371709280 0.619578120 0.656370790 C6 C 0.428532870 0.452730020 0.645153940 C7 C 0.429811860 0.352863920 0.556455070 C8 C 0.373848720 0.423718090 0.481486320 C9 C 0.254585340 0.674389120 0.413450620 C10 C 0.253738120 0.867610990 0.589151220 C11 C 0.196071280 0.844878400 0.423785840 C12 C 0.195424340 0.944950540 0.514262140 C13 C 0.312699620 0.597943130 0.488659800 C14 C 0.312450650 0.697171760 0.579350380 H1 H 0.034050270 1.154469600 0.302860230 H2 H 0.034028820 1.324549300 0.459308110 H3 H 0.136188530 1.192374680 0.593583010 H4 H 0.370632210 0.695970610 0.723970010 H5 H 0.473494480 0.394047530 0.703765570 H6 H 0.475060810 0.220670500 0.548133920 H7 H 0.254884260 0.599966480 0.345712180 H8 H 0.253416440 0.942460130 0.657240280 #END data_NPL2016_Tm_ZZZBLP03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.4394 _cell_length_b 4.3719 _cell_length_c 17.8142 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.603182740 0.856323490 0.499178740 Cl2 Cl 0.533442430 0.305421860 0.253459540 C1 C 0.494779930 0.979630180 0.501440090 C2 C 0.468246100 1.157676740 0.559994610 C3 C 0.381073040 1.261011790 0.563455420 C4 C 0.323283750 1.184016390 0.508669740 C5 C 0.256007710 0.652744000 0.271690580 C6 C 0.281511590 0.474824740 0.212769930 C7 C 0.368191450 0.367652680 0.207603900 C8 C 0.426812650 0.442553270 0.261899310 C9 C 0.462444070 0.709132490 0.381592650 C10 C 0.291173630 0.916534690 0.390095990 C11 C 0.437362880 0.890911620 0.442219700 C12 C 0.349126090 0.998290070 0.446808400 C13 C 0.404137710 0.628303690 0.325094940 C14 C 0.315781550 0.734810170 0.329288470 H1 H 0.513664710 1.219715980 0.603646610 H2 H 0.361268640 1.402143520 0.610393960 H3 H 0.256779170 1.262683930 0.511238360 H4 H 0.189921890 0.734718620 0.275733360 H5 H 0.235990640 0.412767440 0.169077780 H6 H 0.387903950 0.226694980 0.160711120 H7 H 0.528464230 0.629254560 0.378339540 H8 H 0.224806300 0.996893990 0.393389420 #END data_NPL2016_Tm_ZZZIYE03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.9711 _cell_length_b 9.6333 _cell_length_c 16.1134 _cell_angle_alpha 90.0 _cell_angle_beta 103.1669 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.244504200 1.049701690 0.611179020 O2 O 0.191935070 0.894865670 0.466298150 C1 C 0.162702000 1.062553190 0.566445240 C2 C 0.088606990 1.159252820 0.586528560 C3 C 0.115588020 1.238601230 0.660884910 C4 C 0.049918820 1.331003910 0.683477030 C5 C -0.043904690 1.344077570 0.630961360 C6 C -0.071321100 1.265673780 0.556992990 C7 C -0.006143840 1.171526950 0.532825850 C8 C 0.132899940 0.974769250 0.484282560 C9 C 0.032210850 0.993250840 0.431055630 C10 C 0.005335520 0.913821570 0.356722220 C11 C -0.087608150 0.925861000 0.303995240 C12 C -0.154401440 1.018565670 0.326000270 C13 C -0.128304040 1.097846660 0.399715540 C14 C -0.034701600 1.087451580 0.454053560 H1 H 0.189156370 1.225079490 0.699742800 H2 H 0.071140020 1.392238480 0.741121020 H3 H -0.096229810 1.415865680 0.647657170 H4 H -0.144707590 1.278867770 0.518042810 H5 H 0.059536130 0.843217660 0.342149320 H6 H -0.108118010 0.864151490 0.246488870 H7 H -0.227439880 1.029333340 0.285492340 H8 H -0.182196810 1.168468730 0.414485980 O3 O 0.236283160 1.203795310 0.387943160 O4 O 0.291841910 1.358636680 0.532574920 C15 C 0.318514510 1.190354680 0.431771130 C16 C 0.391592450 1.092870930 0.410739140 C17 C 0.362982630 1.013443190 0.336560910 C18 C 0.427588540 0.920282100 0.313084600 C19 C 0.521957530 0.906534740 0.364521740 C20 C 0.550972540 0.985023280 0.438300570 C21 C 0.486897800 1.079945580 0.463351060 C22 C 0.350021100 1.278172260 0.513763170 C23 C 0.451233800 1.259045560 0.565814850 C24 C 0.479669150 1.338592050 0.639960760 C25 C 0.573182380 1.326005760 0.691605550 C26 C 0.638975660 1.232633300 0.668697090 C27 C 0.611328230 1.153227570 0.595163570 C28 C 0.517118160 1.164161160 0.541913270 H9 H 0.289041730 1.027510820 0.298570320 H10 H 0.405137460 0.858969670 0.255589440 H11 H 0.573459500 0.834139640 0.347121050 H12 H 0.624730070 0.971276610 0.476401590 H13 H 0.426208080 1.409732140 0.655255890 H14 H 0.594902140 1.387809580 0.748969410 H15 H 0.712441440 1.221444100 0.708354610 H16 H 0.664481570 1.082086110 0.579662220 #END data_NPL2016_Tm_ZZZIYE06 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,+y,1/2+z 3 -x,-y,-z 4 1/2-x,-y,1/2-z _cell_length_a 31.3019 _cell_length_b 8.1686 _cell_length_c 8.1511 _cell_angle_alpha 90.0664 _cell_angle_beta 89.9824 _cell_angle_gamma 89.8985 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.037807710 0.938809420 0.832750290 O2 O -0.037755810 0.938826370 0.666519670 C1 C 0.021468520 0.809403490 0.796883960 C2 C 0.040617430 0.648827460 0.839108610 C3 C 0.079382530 0.648840410 0.924388380 C4 C 0.099027510 0.503087690 0.967695580 C5 C 0.079609280 0.355531070 0.925068200 C6 C 0.041107190 0.354369020 0.840367970 C7 C 0.020634680 0.500274650 0.795239670 C8 C -0.021381210 0.809418810 0.702618910 C9 C -0.040454320 0.648788550 0.660756620 C10 C -0.079220950 0.648942840 0.575473290 C11 C -0.098837090 0.503225710 0.532406950 C12 C -0.079384790 0.355641160 0.575287930 C13 C -0.040881710 0.354398410 0.659990790 C14 C -0.020435120 0.500264390 0.704888570 H1 H 0.093308900 0.766205600 0.954953280 H2 H 0.129047360 0.503718460 1.033736090 H3 H 0.094528820 0.240330900 0.957960510 H4 H 0.027107830 0.237440280 0.809642260 H5 H -0.093163040 0.766346180 0.544731430 H6 H -0.128857240 0.503898120 0.466364890 H7 H -0.094280710 0.240465750 0.542588230 H8 H -0.026859060 0.237445850 0.690910260 O3 O 0.287528310 0.438120660 0.417540450 O4 O 0.211933330 0.437668720 0.583827800 C15 C 0.271260480 0.308626860 0.453299050 C16 C 0.290498270 0.148123240 0.410934880 C17 C 0.329271610 0.148518310 0.325611840 C18 C 0.349023970 0.002917100 0.282111490 C19 C 0.329705940 -0.144797350 0.324586370 C20 C 0.291196870 -0.146295650 0.409327670 C21 C 0.270614580 -0.000554080 0.454658000 C22 C 0.228398660 0.308372740 0.547594970 C23 C 0.209424810 0.147607050 0.589329460 C24 C 0.170651960 0.147521770 0.674649970 C25 C 0.151122860 0.001683710 0.717613260 C26 C 0.170671680 -0.145786760 0.674590310 C27 C 0.209181290 -0.146798100 0.589843080 C28 C 0.229539390 -0.000809940 0.545052510 H9 H 0.343109690 0.266008020 0.295185020 H10 H 0.379049480 0.003771310 0.216037360 H11 H 0.344712660 -0.259874000 0.291532910 H12 H 0.277280890 -0.263344130 0.439921340 H13 H 0.156632090 0.264839650 0.705509210 H14 H 0.121096450 0.002176800 0.783686710 H15 H 0.155845570 -0.261051430 0.707212310 H16 H 0.223283550 -0.263662590 0.558805890 #END data_NPL2016_Tm_ZZZKPE01 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 8.1973 _cell_length_b 19.9805 _cell_length_c 8.4564 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.095078640 0.441924800 0.310025640 O2 O 0.192825110 0.492168390 0.606109470 C1 C 0.158669020 0.400475980 0.432444120 C2 C 0.282065370 0.439054920 0.532035310 C3 C 0.366390180 0.394070460 0.653296450 C4 C 0.447213010 0.333591980 0.573836910 C5 C 0.322857610 0.294460950 0.474805090 C6 C 0.238284670 0.339938500 0.354038540 H1 H 0.013780090 0.470294240 0.357193670 H2 H 0.267548580 0.515126420 0.675032510 H3 H 0.060394590 0.383707470 0.511626170 H4 H 0.372970570 0.460058810 0.450244460 H5 H 0.456533930 0.423326640 0.719598310 H6 H 0.274556670 0.377186260 0.738684070 H7 H 0.502743450 0.301177010 0.663063830 H8 H 0.546360430 0.350856500 0.496898110 H9 H 0.230975220 0.272610920 0.553739530 H10 H 0.382279580 0.252674030 0.414335070 H11 H 0.327053090 0.358384120 0.267453830 H12 H 0.145184880 0.312729010 0.287571420 #END data_NPL2016_Tm_ZZZKPE07 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.0884 _cell_length_b 10.2359 _cell_length_c 7.3667 _cell_angle_alpha 90.0 _cell_angle_beta 98.0057 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.253240340 0.628147870 0.235898200 O2 O 0.285491500 0.886063580 0.142842660 C1 C 0.319974930 0.678807480 0.264075740 C2 C 0.319039640 0.824740790 0.305665510 C3 C 0.389929960 0.879431750 0.358550400 C4 C 0.428625080 0.804774010 0.520285120 C5 C 0.430064010 0.658081960 0.478579920 C6 C 0.359062830 0.603706870 0.423546220 H1 H 0.344247470 0.665778090 0.140421810 H2 H 0.289382290 0.837479890 0.418969880 H3 H 0.416330430 0.872122140 0.238395070 H4 H 0.386891090 0.983626790 0.390370560 H5 H 0.404288820 0.820162070 0.642954970 H6 H 0.479734740 0.843160830 0.551794490 H7 H 0.460061400 0.641784670 0.367074050 H8 H 0.455204640 0.604745470 0.597422060 H9 H 0.330516720 0.609682920 0.539740600 H10 H 0.360407450 0.500559060 0.385991800 H11 H 0.235161930 0.645131720 0.110399290 H12 H 0.270330330 0.969903570 0.179258920 #END data_NPL2016_Tm_ZZZMGS02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 6.4869 _cell_length_b 17.0338 _cell_length_c 13.3386 _cell_angle_alpha 90.0 _cell_angle_beta 101.9365 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.267948830 0.983447620 0.151549850 O2 O 0.877157740 1.189984130 0.277134090 O3 O -0.013005120 1.026778080 0.198385480 O4 O 0.942141970 1.195358600 0.442539770 O5 O 0.173718340 1.055147970 0.572954120 O6 O 0.461637430 1.117040040 0.641411770 N1 N 0.531802350 1.122193360 0.176883590 N2 N 0.338618030 1.088577130 0.568548880 N3 N 0.830150330 1.177099550 0.360872160 N4 N 0.177419150 1.023489300 0.204789320 C1 C 0.310898800 1.068984950 0.287905150 C2 C 0.578641590 1.130920920 0.458192700 C3 C 0.627840080 1.138875280 0.362343360 C4 C 0.392353730 1.095214650 0.467315540 C5 C 0.257793170 1.063310210 0.382222300 C6 C 0.491070840 1.110864860 0.270775780 C7 C 0.458396840 1.116473860 -0.007687890 C8 C 0.055723970 1.175681910 -0.019681260 C9 C 0.123730150 1.159576260 -0.110330020 C10 C 0.185632530 1.163220820 0.075664560 C11 C 0.327517680 1.130059770 -0.102407970 C12 C 0.387285990 1.132555610 0.081873730 C13 C -0.016379160 1.175364730 -0.213354460 H1 H 0.673503940 1.147656840 0.177251090 H2 H 0.685548260 1.153396320 0.524958610 H3 H 0.116270150 1.032753660 0.390444360 H4 H 0.614500900 1.092095550 -0.002591080 H5 H -0.101160310 1.199039610 -0.023424500 H6 H 0.130117260 1.178143860 0.144431070 H7 H 0.384250710 1.116829800 -0.171488390 H8 H -0.006628030 1.237020270 -0.235174010 H9 H -0.181173940 1.162905240 -0.212546330 H10 H 0.029073570 1.139577620 -0.273124310 #END data_NPL2016_Tm_ZZZMGS03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.547 _cell_length_b 6.1775 _cell_length_c 16.5132 _cell_angle_alpha 90.0 _cell_angle_beta 115.3298 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.970572850 0.774576260 0.678541320 O2 O 0.885561280 0.765602360 0.753295010 O3 O 0.602558290 1.341072610 0.614409310 O4 O 0.674651130 1.652700620 0.640906070 O5 O 0.852548810 1.592890550 0.451151220 O6 O 0.941794310 1.310153610 0.467453100 N1 N 0.910378400 0.851507700 0.698940140 N2 N 0.671160560 1.457188460 0.629223890 N3 N 0.885379410 1.417287020 0.484421900 N4 N 0.778323000 1.095747880 0.747962390 C1 C 0.892420460 1.136586360 0.592854000 C2 C 0.864646800 1.054732520 0.656229910 C3 C 0.797501060 1.164905910 0.680362920 C4 C 0.755319250 1.351498380 0.627012250 C5 C 0.784965870 1.437055020 0.566441200 C6 C 0.854115300 1.328388140 0.549681260 C7 C 0.723230350 1.193305670 0.788320550 C8 C 0.650448180 1.074766380 0.795090840 C9 C 0.598698080 1.165417790 0.837391820 C10 C 0.617891650 1.374490630 0.873032270 C11 C 0.691519970 1.490294350 0.865765590 C12 C 0.744660050 1.400788010 0.824689910 C13 C 0.561979610 1.472322130 0.919233050 H1 H 0.805509220 0.948014170 0.772829230 H2 H 0.944388600 1.050045910 0.578171220 H3 H 0.753030950 1.583529640 0.530281210 H4 H 0.633496280 0.914675660 0.765723890 H5 H 0.541634580 1.072892430 0.841857230 H6 H 0.707960400 1.652635160 0.893034220 H7 H 0.802401480 1.491322180 0.820729870 H8 H 0.497921050 1.378608010 0.906296190 H9 H 0.540540330 1.638209350 0.896636370 H10 H 0.604585230 1.477711050 0.991855930 #END data_NPL2016_Tm_ZZZMUC08 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 15.0482 _cell_length_b 6.258 _cell_length_c 21.1988 _cell_angle_alpha 90.0 _cell_angle_beta 110.6678 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.707633480 0.491959370 0.441033410 O2 O 0.618956050 0.261605980 0.468120500 O3 O 0.499728390 -0.228713280 0.264369050 O4 O 0.604791030 -0.482642520 0.282975780 O5 O 0.947868270 -0.254487530 0.390322490 O6 O 0.952958520 0.069373530 0.354224850 N1 N 0.675099910 0.313182100 0.441088820 N2 N 0.580031980 -0.300530170 0.289160320 N3 N 0.913848280 -0.078865970 0.371320850 C1 C 0.876910120 0.269815470 0.450384690 C2 C 0.798673620 0.126403140 0.407602720 C3 C 0.703691080 0.145029460 0.402929930 C4 C 0.631793020 0.009614400 0.364886390 C5 C 0.654839600 -0.150537100 0.328401810 C6 C 0.747418080 -0.183770350 0.331884260 C7 C 0.815871520 -0.040984050 0.369530110 H1 H 0.944834490 0.186704500 0.467382010 H2 H 0.883307450 0.408746830 0.421130520 H3 H 0.862390810 0.328116970 0.494098730 H4 H 0.559845160 0.029439380 0.363572260 H5 H 0.765367630 -0.317405240 0.306369220 O7 O 0.267178040 0.003759920 0.062059660 O8 O 0.152834280 -0.229631300 0.028861740 O9 O 0.226386860 -0.704572650 0.234474890 O10 O 0.330460040 -0.945350810 0.234144630 O11 O 0.594499190 -0.437168530 0.138222700 O12 O 0.554023160 -0.770312490 0.116039670 N4 N 0.234824720 -0.176381160 0.059227340 N5 N 0.290849420 -0.773239440 0.217890990 N6 N 0.538420660 -0.585619380 0.127221700 C8 C 0.422511890 -0.233926420 0.046360290 C9 C 0.389050470 -0.371597230 0.091658490 C10 C 0.300360520 -0.344591300 0.098388890 C11 C 0.266721900 -0.472267590 0.138435980 C12 C 0.325446450 -0.632788450 0.175411450 C13 C 0.413228280 -0.673109920 0.170523530 C14 C 0.443601060 -0.538616880 0.130317240 H6 H 0.456550910 -0.090204030 0.073348440 H7 H 0.473976930 -0.317501720 0.030013620 H8 H 0.363209230 -0.183107370 0.002162390 H9 H 0.197043270 -0.447479800 0.141021230 H10 H 0.456102450 -0.806063600 0.196947890 #END data_NPL2016_Tm_ZZZMUC09 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.9971 _cell_length_b 6.2247 _cell_length_c 19.8193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.637489530 0.752978200 0.518556150 O2 O 0.739382420 0.984576040 0.490175030 O3 O 0.756096010 1.474013750 0.696550950 O4 O 0.662416260 1.732926680 0.675792590 O5 O 0.369254910 1.504516340 0.569268280 O6 O 0.349293480 1.177106970 0.604838390 N1 N 0.669888140 0.932949310 0.517741660 N2 N 0.689241920 1.548646630 0.670374850 N3 N 0.395578700 1.328234500 0.587240650 C1 C 0.622275960 1.102839560 0.555629980 C2 C 0.675363550 1.238230350 0.594005590 C3 C 0.633947250 1.399513770 0.630341360 C4 C 0.542941840 1.434425630 0.626169280 C5 C 0.493270760 1.293751980 0.587246710 C6 C 0.529412910 1.122740330 0.550323070 C7 C 0.472739890 0.976765330 0.507743150 H1 H 0.746830570 1.217219320 0.595831660 H2 H 0.512134050 1.568348920 0.651880110 H3 H 0.508108570 0.926596930 0.462450970 H4 H 0.455861560 0.832131770 0.536132450 H5 H 0.410872230 1.055132860 0.493050820 O7 O 0.127609010 0.981176910 0.844014180 O8 O 0.099511990 1.314300570 0.818232400 O9 O 0.412932390 0.804150850 0.723076870 O10 O 0.516264340 1.049375130 0.723577870 O11 O 0.487742260 1.525935600 0.929866680 O12 O 0.386517800 1.753769260 0.897246420 N4 N 0.149621790 1.164508090 0.830149730 N5 N 0.443541110 0.977951410 0.739713990 N6 N 0.419997370 1.575174660 0.899516090 C8 C 0.246491210 1.209811290 0.828145990 C9 C 0.297324560 1.074783580 0.788050230 C10 C 0.388163450 1.112389860 0.784682560 C11 C 0.428163110 1.275487790 0.821250160 C12 C 0.374312390 1.401475010 0.861969680 C13 C 0.281614670 1.377034880 0.867267210 C14 C 0.224991820 1.515439980 0.912294890 H6 H 0.267518130 0.942947110 0.760677790 H7 H 0.499232850 1.302260870 0.818399230 H8 H 0.261099970 1.560065180 0.957856130 H9 H 0.163739970 1.433746440 0.926590170 H10 H 0.206926600 1.663328120 0.886066150 #END data_NPL2016_Tm_ZZZNQS04 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.6625 _cell_length_b 5.7866 _cell_length_c 22.8839 _cell_angle_alpha 90.0 _cell_angle_beta 111.1965 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.248429800 0.849736130 0.164383340 O2 O 0.259952720 1.513906730 0.044541950 O3 O 0.142507640 1.668335560 -0.019985600 C1 C 0.121634440 1.009200260 0.103513960 C2 C 0.133040270 1.355992280 0.041582890 C3 C 0.166499430 0.840765720 0.147300260 C4 C 0.164865990 1.175144330 0.079195960 C5 C 0.042357650 0.684745630 0.152637070 C6 C 0.036888940 1.007822720 0.085490760 C7 C 0.186489540 1.513843570 0.023961750 C8 C -0.002882350 0.848209810 0.109401200 C9 C 0.126601510 0.680601050 0.171708220 C10 C 0.296888410 0.662926590 0.199412740 C11 C 0.381999400 0.696548160 0.199517300 H1 H 0.068783000 1.395247630 0.022868140 H2 H 0.179907940 1.778360810 -0.026513920 H3 H 0.230166360 1.154095400 0.094958280 H4 H 0.012161710 0.559457460 0.171908090 H5 H 0.001699280 1.134362020 0.051699060 H6 H -0.068459240 0.850843140 0.094529440 H7 H 0.160827350 0.553853710 0.205690680 H8 H 0.271128160 0.498423820 0.177433580 H9 H 0.296480160 0.664563020 0.247207140 H10 H 0.382071130 0.686994600 0.151903750 H11 H 0.422246690 0.562204080 0.227720700 H12 H 0.405896350 0.864736130 0.219245550 #END data_NPL2016_Tm_ZZZNQS05 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.468 _cell_length_b 8.9932 _cell_length_c 9.3041 _cell_angle_alpha 84.4278 _cell_angle_beta 76.4566 _cell_angle_gamma 61.4628 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.825256270 0.013884690 0.908016380 O2 O 1.021744340 -0.214958000 1.027806690 O3 O 0.335364400 -0.012948240 0.677307960 C1 C 0.385243640 -0.177349290 0.706057370 C2 C 0.294630070 -0.261372480 0.655833450 C3 C 0.355208960 -0.430605870 0.689692490 C4 C 0.506187430 -0.517781500 0.773346730 C5 C 0.596417400 -0.434272760 0.822673470 C6 C 0.539895270 -0.264020910 0.790737480 C7 C 0.633329510 -0.173807160 0.840291590 C8 C 0.790464600 -0.238337120 0.912154620 C9 C 0.874744840 -0.130725830 0.945706750 C10 C 0.179109030 0.084107580 0.593932530 C11 C 0.147157790 0.263805790 0.590816870 H1 H 1.076848770 -0.141212700 1.043006830 H2 H 0.177700010 -0.196039660 0.590423450 H3 H 0.283570070 -0.494207240 0.650107760 H4 H 0.552847800 -0.649412970 0.799728460 H5 H 0.713609480 -0.501956780 0.887903080 H6 H 0.573777840 -0.041470620 0.811452170 H7 H 0.863341380 -0.368635270 0.946615310 H8 H 0.034135660 0.079722520 0.646325610 H9 H 0.231669670 0.029547530 0.482055270 H10 H 0.294965230 0.265568490 0.546316270 H11 H 0.086262050 0.319010350 0.702254630 H12 H 0.036557640 0.341941930 0.521867430 #END data_NPL2016_Tm_ZZZZCB02 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.6424 _cell_length_b 8.3541 _cell_length_c 19.5618 _cell_angle_alpha 81.2016 _cell_angle_beta 92.9513 _cell_angle_gamma 103.2435 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.802766640 0.974129080 0.071879730 O2 O 0.914167670 1.206452100 -0.005415370 O3 O 0.215685180 1.460357720 0.209888440 C1 C 0.644565980 1.214735820 0.092746110 C2 C 0.491566180 1.133509390 0.152816300 C3 C 0.350742010 1.218554690 0.190688190 C4 C 0.360458670 1.387894890 0.169393470 C5 C 0.510726380 1.469790850 0.109233920 C6 C 0.651387510 1.382765980 0.071436030 C7 C 0.790416570 1.117565640 0.054058320 C8 C 0.213010290 1.632761780 0.191620760 C9 C 0.072504000 1.684171930 0.250741600 C10 C 0.270288730 1.693273390 0.315714770 C11 C 0.118818600 1.728589520 0.377603520 C12 C 0.311467560 1.729071210 0.443461140 C13 C 0.158962680 1.760660920 0.505992030 C14 C 0.351305410 1.760258440 0.571932180 C15 C 0.199001040 1.794819730 0.633869110 H1 H 0.486709040 1.003002350 0.168741290 H2 H 0.231340990 1.157866890 0.237136180 H3 H 0.518222400 1.599689390 0.091556270 H4 H 0.767512230 1.445694460 0.024900940 H5 H 0.086970560 1.649601840 0.143141450 H6 H 0.439923320 1.706274380 0.183695700 H7 H -0.138628730 1.595718340 0.262415940 H8 H 0.020862050 1.805474650 0.232823020 H9 H 0.338971490 1.575295590 0.329361600 H10 H 0.473206320 1.789413060 0.304087060 H11 H -0.088084860 1.634614690 0.387543510 H12 H 0.055303770 1.848505060 0.364768910 H13 H 0.376452760 1.609487980 0.455623790 H14 H 0.517724630 1.823796320 0.433879470 H15 H -0.047610690 1.666143570 0.515525520 H16 H 0.094463770 1.880446530 0.493889400 H17 H 0.412698300 1.639832320 0.584427470 H18 H 0.559149030 1.853337250 0.562083560 H19 H 0.340607000 1.793007890 0.680262600 H20 H -0.006630310 1.701668690 0.645695910 H21 H 0.142883790 1.916628740 0.623461690 H22 H 1.014097000 1.136498940 -0.026019980 #END data_NPL2016_Tm_ZZZZCB03 # 2016 Nyman Polymorph Library # Melting point temperature crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.5171 _cell_length_b 4.7989 _cell_length_c 12.614 _cell_angle_alpha 86.9326 _cell_angle_beta 116.6443 _cell_angle_gamma 88.8038 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.088701590 0.234681190 0.014454050 O2 O -0.060362940 0.172272270 -0.157975480 O3 O 0.165560520 1.049488640 -0.356426430 C1 C 0.067993290 0.494533730 -0.161859860 C2 C 0.012530670 0.523490360 -0.286454420 C3 C 0.047288910 0.709809860 -0.348699990 C4 C 0.138062140 0.872709490 -0.287672990 C5 C 0.194361300 0.843807600 -0.163294110 C6 C 0.159070560 0.654854840 -0.101720200 C7 C 0.036284760 0.292545800 -0.091274930 C8 C 0.265967410 1.194630690 -0.302317430 C9 C 0.278319960 1.363246980 -0.400562390 C10 C 0.295396620 1.182174480 -0.487849310 C11 C 0.323962300 1.349651030 -0.576194730 C12 C 0.343640360 1.167216000 -0.661440500 C13 C 0.382322640 1.328837560 -0.742793000 C14 C 0.401634260 1.145955490 -0.828182120 C15 C 0.448962300 1.304251740 -0.902279890 H1 H -0.057493930 0.397927410 -0.333557720 H2 H 0.005917430 0.734304060 -0.444882710 H3 H 0.264877510 0.966197280 -0.114606470 H4 H 0.202002630 0.628596780 -0.005603860 H5 H 0.336160920 1.042880260 -0.255121240 H6 H 0.261330500 1.331925130 -0.237826170 H7 H 0.349573030 1.493403380 -0.358269710 H8 H 0.205300340 1.505940050 -0.447683510 H9 H 0.362610500 1.024454310 -0.437305750 H10 H 0.220946230 1.066850180 -0.535603430 H11 H 0.398492290 1.464663000 -0.526806870 H12 H 0.257385340 1.508187110 -0.627450050 H13 H 0.405824540 0.999480500 -0.609660010 H14 H 0.267330820 1.063574850 -0.715583070 H15 H 0.459356740 1.429072190 -0.687897530 H16 H 0.321267300 1.499113650 -0.794140460 H17 H 0.458123410 0.967651970 -0.777171290 H18 H 0.323254480 1.057561040 -0.887246220 H19 H 0.395521580 1.487540420 -0.952145760 H20 H 0.457583500 1.172433650 -0.965979490 H21 H 0.530849050 1.378296830 -0.845389790 H22 H -0.069932230 0.028784120 -0.106997840 #END