data_-204.699_quin_opt_4_1358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.6077 _cell_length_b 4.4764 _cell_length_c 14.1412 _cell_angle_alpha 90.0 _cell_angle_beta 125.4362 _cell_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 0.738996930 0.839644870 0.320094000 C2 C 0.604984160 0.534895930 0.349958560 C3 C 0.634848490 0.938154960 0.212700430 C4 C 0.852550010 0.941119000 0.355912060 C5 C 0.504857950 0.641400990 0.242048500 C6 C 0.728608650 0.629564420 0.395018410 C7 C 0.387634770 0.547165970 0.201046380 C8 C 0.470102820 0.244031220 0.373950580 C9 C 0.371176270 0.351255320 0.266537960 C10 C 0.585335070 0.336056690 0.414451030 C11 C 0.761003080 1.237503680 0.179906110 C12 C 0.895015860 1.542252540 0.150041500 C13 C 0.865151540 1.138993510 0.287299630 C14 C 0.647450020 1.136029750 0.144088040 C15 C 0.995142070 1.435747480 0.257951550 C16 C 0.771391380 1.447584340 0.104981680 C17 C 1.112365230 1.529982290 0.298953690 C18 C 1.029897200 1.833116960 0.126049430 C19 C 1.128823750 1.725892860 0.233462050 C20 C 0.914664950 1.741091490 0.085548980 N1 N 0.522417180 0.836357490 0.177697280 N2 N 0.977582870 1.240791180 0.322302760 O1 O 0.818064050 0.541635800 0.488566780 O2 O 0.681935990 1.535512580 0.011433220 H1 H 0.449628390 0.909847850 0.101096250 H2 H 0.929868400 0.860173870 0.438651240 H3 H 0.310812740 0.629236870 0.118112550 H4 H 0.455827330 0.090577050 0.424314690 H5 H 0.280428770 0.280202570 0.234099210 H6 H 0.664178550 0.258943720 0.496770390 H7 H 1.050371610 1.167300710 0.398903860 H8 H 0.570131630 1.216974890 0.061348860 H9 H 1.189187300 1.447911510 0.381887450 H10 H 1.044172710 1.986571050 0.075685260 H11 H 1.219571290 1.796945730 0.265900740 H12 H 0.835821490 1.818204660 0.003229610 #END data_-201.768_quin_opt_4_5264__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.0094 _cell_length_b 6.6695 _cell_length_c 10.3398 _cell_angle_alpha 90.0 _cell_angle_beta 107.0498 _cell_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 0.747665700 0.383326100 0.823723200 C2 C 0.627810230 0.686085110 0.860532220 C3 C 0.639971900 0.326967770 0.715981210 C4 C 0.856055890 0.263265650 0.856273170 C5 C 0.523733980 0.621503720 0.752147400 C6 C 0.746460330 0.568940360 0.902387250 C7 C 0.411414640 0.736437290 0.714275010 C8 C 0.506537800 0.977235170 0.891141780 C9 C 0.403613960 0.911655340 0.783242640 C10 C 0.616957510 0.864698090 0.928614640 C11 C 0.752334350 0.031468970 0.676276770 C12 C 0.872189790 -0.271290170 0.639467770 C13 C 0.860028130 0.087827170 0.784018800 C14 C 0.643944190 0.151529340 0.643726710 C15 C 0.976266060 -0.206708770 0.747852620 C16 C 0.753539760 -0.154145370 0.597612640 C17 C 1.088585360 -0.321642270 0.785725060 C18 C 0.993462180 -0.562440270 0.608858340 C19 C 1.096386010 -0.496860450 0.716757460 C20 C 0.883042470 -0.449903200 0.571385460 N1 N 0.532686050 0.446884320 0.684286720 N2 N 0.967314020 -0.032089460 0.815713230 O1 O 0.839110920 0.620260190 0.996278840 O2 O 0.660889100 -0.205465380 0.503721200 H1 H 0.457332260 0.403987460 0.607123290 H2 H 0.936331800 0.311837640 0.939433010 H3 H 0.331545890 0.686575630 0.630972170 H4 H 0.499045990 1.114835660 0.944262230 H5 H 0.316598650 0.999063770 0.753155940 H6 H 0.698608370 0.909632020 1.011213260 H7 H 1.042667790 0.010807590 0.892876670 H8 H 0.563668290 0.102957350 0.560566880 H9 H 1.168454110 -0.271780810 0.869027840 H10 H 1.000953960 -0.700040900 0.555737910 H11 H 1.183401340 -0.584269090 0.746844150 H12 H 0.801391630 -0.494837220 0.488786780 #END data_-201.745_quin_opt_14_7127 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 19.6269 _cell_length_b 6.9864 _cell_length_c 12.8357 _cell_angle_alpha 90.0 _cell_angle_beta 54.1006 _cell_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 0.289132680 0.831855270 0.179817490 C2 C 0.368664340 0.533083160 0.151330810 C3 C 0.287944830 0.876698270 0.288695640 C4 C 0.251246930 0.955474590 0.142627270 C5 C 0.365253650 0.585984150 0.260692780 C6 C 0.330318690 0.654665000 0.104770950 C7 C 0.402441200 0.467016040 0.303114050 C8 C 0.445816090 0.245408510 0.128728900 C9 C 0.442057440 0.299335210 0.237581220 C10 C 0.409342280 0.361878990 0.086838910 C11 C 0.210867440 1.168144740 0.320182430 C12 C 0.131335720 1.466916850 0.348669180 C13 C 0.212055230 1.123301730 0.211304350 C14 C 0.248753190 1.044525560 0.357372650 C15 C 0.134746410 1.414015850 0.239307210 C16 C 0.169681430 1.345335150 0.395228980 C17 C 0.097558850 1.532983820 0.196885940 C18 C 0.054183910 1.754591350 0.371271160 C19 C 0.057942550 1.700664650 0.262418830 C20 C 0.090657720 1.638120870 0.413161140 N1 N 0.325663400 0.753238830 0.325063890 N2 N 0.174336660 1.246761320 0.174936100 O1 O 0.331972660 0.613400160 0.009941260 O2 O 0.168027330 1.386599840 0.490058790 H1 H 0.324161400 0.788252520 0.402669380 H2 H 0.253572850 0.915748700 0.058780890 H3 H 0.399756580 0.507898350 0.387162510 H4 H 0.477063820 0.113591620 0.078353150 H5 H 0.470521300 0.208779480 0.271114720 H6 H 0.410741670 0.325816000 0.003388020 H7 H 0.175838720 1.211747490 0.097330540 H8 H 0.246427270 1.084251450 0.441219030 H9 H 0.100243410 1.492101650 0.112837540 H10 H 0.022936120 1.886408240 0.421646970 H11 H 0.029478630 1.791220520 0.228885400 H12 H 0.089258330 1.674184000 0.496612040 #END data_-201.427_quin_opt_14_4904 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 17.5363 _cell_length_b 6.9131 _cell_length_c 12.7914 _cell_angle_alpha 90.0 _cell_angle_beta 68.6244 _cell_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 0.208279830 0.669486370 0.408880900 C2 C 0.129690580 0.968897460 0.403469300 C3 C 0.208896090 0.621096230 0.300769020 C4 C 0.246049500 0.547314560 0.462050750 C5 C 0.132440270 0.912355160 0.295862090 C6 C 0.167884690 0.848964760 0.466233050 C7 C 0.095398730 1.029793010 0.237729460 C8 C 0.053531190 1.257166940 0.393132110 C9 C 0.056611350 1.199594590 0.286192080 C10 C 0.089823250 1.142153080 0.450457090 C11 C 0.285205390 0.329124880 0.302036930 C12 C 0.363794610 0.029713670 0.307448550 C13 C 0.284589100 0.377514900 0.410148830 C14 C 0.247435780 0.451296610 0.248867040 C15 C 0.361044920 0.086255970 0.415055750 C16 C 0.325600580 0.149646410 0.244684750 C17 C 0.398086410 -0.031181810 0.473188420 C18 C 0.439953920 -0.258555860 0.317785790 C19 C 0.436873750 -0.200983510 0.424725820 C20 C 0.403661860 -0.143542000 0.260460810 N1 N 0.171244820 0.743066920 0.248523470 N2 N 0.322240420 0.255544130 0.462394350 O1 O 0.166748100 0.893334620 0.560123240 O2 O 0.326737060 0.105276380 0.150794620 H1 H 0.172581200 0.705859460 0.171582330 H2 H 0.244148670 0.589727860 0.544725660 H3 H 0.097573390 0.986110690 0.155057410 H4 H 0.022913560 1.390591090 0.430057640 H5 H 0.028293450 1.288997400 0.240609800 H6 H 0.088895880 1.180971840 0.533093930 H7 H 0.320904030 0.292751790 0.539335500 H8 H 0.249336600 0.408883310 0.166192140 H9 H 0.395911770 0.012500310 0.555860460 H10 H 0.470571520 -0.391980140 0.280860280 H11 H 0.465191680 -0.290386520 0.470308090 H12 H 0.404589280 -0.182360840 0.177823940 #END data_-201.146_quin_opt_61_10527 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,+z 4 1/2+x,+y,1/2-z _cell_length_a 13.101 _cell_length_b 53.2513 _cell_length_c 4.0758 _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 -0.523988150 0.868908350 -0.678578970 C2 C -0.552652190 0.828428910 -0.976087730 C3 C -0.630111880 0.869777580 -0.609880400 C4 C -0.460466700 0.888079660 -0.566637450 C5 C -0.657664800 0.830417620 -0.899523560 C6 C -0.479593940 0.847797440 -0.868397750 C7 C -0.725831350 0.811624790 -1.005641330 C8 C -0.585407580 0.789190940 -1.261286970 C9 C -0.689670840 0.791352340 -1.183864950 C10 C -0.518269500 0.807615510 -1.157537090 C11 C -0.606151480 0.909045730 -0.318578810 C12 C -0.577487460 0.949525190 -0.021070170 C13 C -0.500027770 0.908176520 -0.387277490 C14 C -0.669672940 0.889874430 -0.430520110 C15 C -0.472474850 0.947536480 -0.097634340 C16 C -0.650545700 0.930156650 -0.128759810 C17 C -0.404308300 0.966329300 0.008483220 C18 C -0.544732090 0.988763160 0.264128740 C19 C -0.440468830 0.986601760 0.186706720 C20 C -0.611870170 0.970338600 0.160378860 N1 N -0.692704240 0.850680370 -0.721928930 N2 N -0.437435410 0.927273740 -0.275228760 O1 O -0.387605110 0.846727950 -0.930363190 O2 O -0.742534550 0.931226160 -0.066794830 H1 H -0.767891520 0.851675620 -0.669634580 H2 H -0.379745270 0.886688240 -0.624640560 H3 H -0.806491970 0.813185160 -0.946580860 H4 H -0.558175720 0.773201130 -1.401153470 H5 H -0.742893370 0.776977480 -1.264296550 H6 H -0.437279430 0.806705830 -1.211798500 H7 H -0.362248120 0.926278460 -0.327523190 H8 H -0.750394360 0.891265850 -0.372517000 H9 H -0.323647700 0.964768950 -0.050577160 H10 H -0.571963960 1.004752990 0.403995120 H11 H -0.387246320 1.000976650 0.267138400 H12 H -0.692860240 0.971248280 0.214640480 C21 C 0.724407340 0.658771770 1.667573700 C22 C 0.695091320 0.699847390 1.950100110 C23 C 0.619106530 0.658205140 1.586387200 C24 C 0.787861330 0.639170180 1.568722060 C25 C 0.590915200 0.698144150 1.861500390 C26 C 0.768011580 0.680018270 1.856700550 C27 C 0.522861460 0.717375900 1.954078920 C28 C 0.661744900 0.739677460 2.220180270 C29 C 0.558315640 0.737797210 2.130861830 C30 C 0.728768800 0.720821850 2.129741100 C31 C 0.643733740 0.618369260 1.309158500 C32 C 0.673049730 0.577293620 1.026632210 C33 C 0.749034530 0.618935860 1.390345120 C34 C 0.580279750 0.637970830 1.408009930 C35 C 0.777225860 0.578996850 1.115231930 C36 C 0.600129490 0.597122740 1.120031440 C37 C 0.845279600 0.559765110 1.022653610 C38 C 0.706396140 0.537463540 0.756552390 C39 C 0.809825400 0.539343790 0.845870830 C40 C 0.639372240 0.556319150 0.846991550 N3 N 0.556574560 0.677729170 1.685478340 N4 N 0.811566500 0.599411820 1.291253770 O3 O 0.859280740 0.680829390 1.929400540 O4 O 0.508860300 0.596311600 1.047331910 H13 H 0.481986270 0.676942390 1.624445270 H14 H 0.867940220 0.640340790 1.636015630 H15 H 0.442844010 0.716034390 1.885783260 H16 H 0.688428880 0.755788580 2.358755600 H17 H 0.505188830 0.752510830 2.200807450 H18 H 0.809126470 0.721503570 2.193462720 H19 H 0.886154800 0.600198630 1.352286930 H20 H 0.500200860 0.636800220 1.340716360 H21 H 0.925297030 0.561106600 1.090949200 H22 H 0.679712140 0.521352400 0.617977170 H23 H 0.862952180 0.524630150 0.775925130 H24 H 0.559014570 0.555637420 0.783269720 #END data_-200.747_quin_opt_61_12702 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,+z 4 1/2+x,+y,1/2-z _cell_length_a 12.7602 _cell_length_b 33.3442 _cell_length_c 6.7794 _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 0.658924990 0.100882910 0.171676840 C2 C 0.613792240 0.061684250 0.474618940 C3 C 0.550960390 0.101169710 0.121537770 C4 C 0.731261010 0.119730810 0.048616690 C5 C 0.507411540 0.063035620 0.416234070 C6 C 0.695951670 0.080746150 0.353926810 C7 C 0.430472770 0.044549550 0.534451200 C8 C 0.564953680 0.023695960 0.766234770 C9 C 0.459408260 0.025212390 0.706814380 C10 C 0.640705080 0.041808300 0.650461140 C11 C 0.590790080 0.139229420 -0.173916740 C12 C 0.635922830 0.178428060 -0.476858960 C13 C 0.698754680 0.138942600 -0.123777790 C14 C 0.518454050 0.120381540 -0.050856670 C15 C 0.742303530 0.177076690 -0.418474100 C16 C 0.553763390 0.159366200 -0.356166790 C17 C 0.819242310 0.195562730 -0.536691140 C18 C 0.684761400 0.216416310 -0.768474850 C19 C 0.790306830 0.214899880 -0.709054460 C20 C 0.609010000 0.198303970 -0.652701220 N1 N 0.479610210 0.082381350 0.244403310 N2 N 0.770104860 0.157730990 -0.246643410 O1 O 0.789409980 0.080197040 0.399843940 O2 O 0.460305100 0.159915250 -0.402084090 H1 H 0.403226110 0.083031750 0.205923160 H2 H 0.813101070 0.118798650 0.092431670 H3 H 0.348774420 0.045618780 0.489350340 H4 H 0.586463150 0.008431610 0.901658930 H5 H 0.399446900 0.011079510 0.796796900 H6 H 0.722998580 0.041361310 0.690639290 H7 H 0.846488960 0.157080580 -0.208163060 H8 H 0.436613990 0.121313700 -0.094671640 H9 H 0.900940660 0.194493510 -0.491590500 H10 H 0.663251940 0.231680650 -0.903899130 H11 H 0.850268180 0.229032770 -0.799037180 H12 H 0.526716500 0.198750990 -0.692879440 C21 C 0.446371150 0.387074840 0.826425270 C22 C 0.399603660 0.426439890 0.524886810 C23 C 0.338714430 0.386840360 0.878863560 C24 C 0.519353650 0.368122000 0.947730680 C25 C 0.293575320 0.425136060 0.585525120 C26 C 0.482393630 0.407267300 0.643612280 C27 C 0.216017820 0.443728100 0.469156830 C28 C 0.349193050 0.464592080 0.234740040 C29 C 0.244005390 0.463122160 0.296394210 C30 C 0.425550330 0.446375690 0.348694360 C31 C 0.380139540 0.348621270 1.173040360 C32 C 0.426907040 0.309256240 1.474578950 C33 C 0.487796270 0.348855770 1.120602200 C34 C 0.307157040 0.367574090 1.051735030 C35 C 0.532935380 0.310560070 1.413940630 C36 C 0.344117060 0.328428790 1.355853430 C37 C 0.610492890 0.291968060 1.530308840 C38 C 0.477317650 0.271104090 1.764725770 C39 C 0.582505320 0.272574010 1.703071600 C40 C 0.400960380 0.289320490 1.650771450 N3 N 0.266718580 0.405732900 0.757731050 N4 N 0.559792110 0.329963210 1.241734780 O3 O 0.575571710 0.407772250 0.595708240 O4 O 0.250938990 0.327923900 1.403757640 H13 H 0.190568280 0.405118170 0.797832890 H14 H 0.600928750 0.369017090 0.902180870 H15 H 0.134591510 0.442695270 0.515987940 H16 H 0.369958170 0.479901980 0.099028970 H17 H 0.183573470 0.477336660 0.207849480 H18 H 0.507598430 0.446783680 0.306766260 H19 H 0.635942410 0.330577940 1.201632740 H20 H 0.225581930 0.366679000 1.097284840 H21 H 0.691919200 0.293000880 1.483477940 H22 H 0.456552550 0.255794210 1.900436960 H23 H 0.642937240 0.258359500 1.791616530 H24 H 0.318912280 0.288912470 1.692699620 #END data_-200.107_quin_opt_18_7682 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 17.2363 _cell_length_b 6.8305 _cell_length_c 12.8061 _cell_angle_alpha 90.0 _cell_angle_beta 71.2671 _cell_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 0.788868110 0.110595280 0.768706030 C2 C 0.867674420 -0.193317770 0.692308040 C3 C 0.787672610 0.155925490 0.661096960 C4 C 0.751264420 0.236375590 0.856018590 C5 C 0.864341270 -0.139700840 0.587129260 C6 C 0.829695900 -0.069475960 0.789600680 C7 C 0.901188290 -0.260851030 0.495510680 C8 C 0.944017340 -0.486099140 0.613179310 C9 C 0.940356190 -0.431414260 0.508966110 C10 C 0.907917690 -0.367436220 0.703311880 C11 C 0.711131860 0.452148720 0.731293990 C12 C 0.632325580 0.756061890 0.807691970 C13 C 0.712327390 0.406818640 0.838903050 C14 C 0.748735500 0.326368490 0.643981440 C15 C 0.635658730 0.702444970 0.912870750 C16 C 0.670304020 0.632220040 0.710399350 C17 C 0.598811770 0.823595080 1.004489320 C18 C 0.555982750 1.048843320 0.886820670 C19 C 0.559643900 0.994158440 0.991033870 C20 C 0.592082390 0.930180400 0.796688100 N1 N 0.825162280 0.030380970 0.574814810 N2 N 0.674837670 0.532363240 0.925185220 O1 O 0.831337470 -0.111222110 0.882511340 O2 O 0.668662570 0.673966370 0.617488660 H1 H 0.823411770 0.065452320 0.499048600 H2 H 0.753612570 0.196224140 0.937017050 H3 H 0.898565170 -0.219412720 0.414760420 H4 H 0.974928190 -0.620162020 0.622470090 H5 H 0.968519430 -0.523689030 0.437784570 H6 H 0.909289350 -0.403942270 0.785152940 H7 H 0.676588200 0.497291690 1.000951420 H8 H 0.746387350 0.366519940 0.562982980 H9 H 0.601434860 0.782156970 1.085239580 H10 H 0.525071930 1.182906320 0.877529880 H11 H 0.531480640 1.086433410 1.062215420 H12 H 0.590710690 0.966686520 0.714847060 C21 C 0.289042890 -0.046868820 0.199316220 C22 C 0.368399120 0.254714390 0.210313950 C23 C 0.288024410 -0.096274860 0.307376080 C24 C 0.251090430 -0.169615120 0.143465530 C25 C 0.365227190 0.197098390 0.317717530 C26 C 0.330052500 0.134281190 0.144839930 C27 C 0.402426560 0.315046420 0.378478860 C28 C 0.445283920 0.545045200 0.226064170 C29 C 0.441780530 0.486395430 0.332777120 C30 C 0.408838280 0.429533580 0.166163710 C31 C 0.210957060 -0.390386690 0.300683780 C32 C 0.131600870 -0.691970010 0.289686030 C33 C 0.211975580 -0.340980760 0.192623900 C34 C 0.248909470 -0.267640460 0.356534500 C35 C 0.134772790 -0.634354010 0.182282460 C36 C 0.169947400 -0.571536770 0.355160100 C37 C 0.097573480 -0.752301970 0.121521100 C38 C 0.054716160 -0.982300880 0.273935770 C39 C 0.058219540 -0.923651110 0.167222810 C40 C 0.091161800 -0.866789250 0.333836230 N3 N 0.325860280 0.026273830 0.362294130 N4 N 0.174139650 -0.463529540 0.137705890 O3 O 0.331544530 0.179550780 0.051037660 O4 O 0.168455490 -0.616806530 0.448962310 H13 H 0.324230580 -0.011673850 0.439134410 H14 H 0.253312930 -0.126385470 0.060932030 H15 H 0.399926870 0.270537400 0.460990050 H16 H 0.476343800 0.679678020 0.191317900 H17 H 0.470215210 0.576179030 0.380368930 H18 H 0.410077880 0.469142730 0.083599070 H19 H 0.175769370 -0.425581650 0.060865600 H20 H 0.246686970 -0.310870110 0.439068010 H21 H 0.100073150 -0.707793150 0.039009920 H22 H 0.023656300 -1.116933820 0.308682020 H23 H 0.029784840 -1.013434910 0.119631020 H24 H 0.089922130 -0.906398480 0.416400900 #END data_-200.064_quin_opt_20_9144 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 6.8457 _cell_length_b 26.519 _cell_length_c 16.2783 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 104.9599 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475874900 0.056130450 0.937818220 C2 C 0.800195990 0.077938520 1.016897470 C3 C 0.482824240 0.110069940 0.936713540 C4 C 0.315766820 0.020348970 0.900039910 C5 C 0.798131950 0.131107440 1.013647420 C6 C 0.637279660 0.037254510 0.978734620 C7 C 0.955850590 0.169194450 1.050670850 C8 C 1.115222450 0.101619630 1.093509280 C9 C 1.111692390 0.154374560 1.089929520 C10 C 0.960552780 0.064119140 1.057236470 C11 C 0.168715930 0.090888000 0.859911230 C12 C -0.155605290 0.069079920 0.780832010 C13 C 0.161766460 0.036948500 0.861015940 C14 C 0.328823940 0.126669480 0.897689490 C15 C -0.153541250 0.015911000 0.784082070 C16 C 0.007311090 0.109763940 0.818994780 C17 C -0.311259820 -0.022176010 0.747058680 C18 C -0.470631800 0.045398810 0.704220290 C19 C -0.467101740 -0.007356120 0.707800040 C20 C -0.315962130 0.082899300 0.740493100 N1 N 0.642222250 0.145360560 0.974376640 N2 N 0.002368380 0.001657880 0.823352790 O1 O 0.633759360 -0.009443380 0.980299370 O2 O 0.010831210 0.156461830 0.817430150 H1 H 0.644150930 0.183528360 0.972687730 H2 H 0.316263110 -0.020551800 0.902323480 H3 H 0.954005090 0.210027770 1.048111360 H4 H 1.238309470 0.090586500 1.124492920 H5 H 1.232475850 0.184062010 1.118228620 H6 H 0.957201120 0.023000430 1.058540260 H7 H 0.000439890 -0.036509920 0.825041720 H8 H 0.328327640 0.167570240 0.895405920 H9 H -0.309414520 -0.063009330 0.749618150 H10 H -0.593718950 0.056431940 0.673236670 H11 H -0.587885400 -0.037043570 0.679500930 H12 H -0.312610550 0.124018010 0.739189250 C21 C 0.763060320 0.840888000 -0.140088730 C22 C 1.043765260 0.819079930 -0.219167990 C23 C 0.662130660 0.786948510 -0.138984070 C24 C 0.674515190 0.876669480 -0.102310400 C25 C 0.935363360 0.765911000 -0.215917950 C26 C 0.962216950 0.859763940 -0.181005120 C27 C 1.016907990 0.727824000 -0.252941400 C28 C 1.311429480 0.795398810 -0.295779810 C29 C 1.202389560 0.742643890 -0.292200070 C30 C 1.231760810 0.832899310 -0.259506980 C31 C 0.386386240 0.806130450 -0.062181750 C32 C 0.105681180 0.827938530 0.016897480 C33 C 0.487315780 0.860069950 -0.063286440 C34 C 0.474931290 0.770348970 -0.099960020 C35 C 0.214083080 0.881107450 0.013647440 C36 C 0.187229530 0.787254520 -0.021265310 C37 C 0.132538530 0.919194460 0.050670840 C38 C -0.161983090 0.851619650 0.093509210 C39 C -0.052943170 0.904374580 0.089929470 C40 C -0.082314410 0.814119160 0.057236390 N3 N 0.750947420 0.751657890 -0.176647180 N4 N 0.398498940 0.895360570 -0.025623280 O3 O 1.052092450 0.906461830 -0.182569850 O4 O 0.097353860 0.740556630 -0.019700690 H13 H 0.676540500 0.713490090 -0.174958280 H14 H 0.756813030 0.917570240 -0.104593960 H15 H 0.933395830 0.686990680 -0.250381920 H16 H 1.456582770 0.806431950 -0.326763450 H17 H 1.263798120 0.712956440 -0.320499180 H18 H 1.310646560 0.874018010 -0.260810760 H19 H 0.472906060 0.933528370 -0.027312200 H20 H 0.392633450 0.729448210 -0.097676470 H21 H 0.216050480 0.960027780 0.048111380 H22 H -0.307136500 0.840586520 0.124492820 H23 H -0.114351930 0.934062020 0.118228600 H24 H -0.161200250 0.773000450 0.058540220 #END data_-199.919_quin_opt_4_5411 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 29.4705 _cell_length_b 3.9314 _cell_length_c 17.9338 _cell_angle_alpha 90.0 _cell_angle_beta 20.0728 _cell_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 0.249695980 0.824587610 1.077446810 C2 C 0.365245760 0.580852460 1.010253850 C3 C 0.358468020 0.721248240 0.865018850 C4 C 0.142877610 0.990700100 1.209370710 C5 C 0.470521890 0.484691010 0.800299320 C6 C 0.248108400 0.757849630 1.161306110 C7 C 0.581349620 0.315748050 0.659181890 C8 C 0.482381640 0.339354210 0.935199110 C9 C 0.586519330 0.244899570 0.726781820 C10 C 0.373424870 0.505369320 1.074152880 C11 C 0.250303900 0.953488290 0.922553380 C12 C 0.134754150 1.197223670 0.989746280 C13 C 0.141531890 1.056827890 1.134981280 C14 C 0.357122230 0.787375760 0.790629500 C15 C 0.029478020 1.293385120 1.199700810 C16 C 0.251891440 1.020226230 0.838694090 C17 C -0.081349670 1.462328120 1.340818220 C18 C 0.017618340 1.438722190 1.064800940 C19 C -0.086519350 1.533176820 1.273218230 C20 C 0.126575110 1.272707080 0.925847160 N1 N 0.464186190 0.556563680 0.734956330 N2 N 0.035813680 1.221512410 1.265043810 O1 O 0.154486370 0.845726280 1.345368730 O2 O 0.345513570 0.932350080 0.654631330 H1 H 0.540325650 0.484924750 0.584632850 H2 H 0.061701590 1.065483840 1.370764510 H3 H 0.662143810 0.242062480 0.497922390 H4 H 0.487811630 0.282190680 0.985928370 H5 H 0.672400310 0.114503790 0.616687160 H6 H 0.290920850 0.582877900 1.236221620 H7 H -0.040325770 1.293151150 1.415367350 H8 H 0.438298250 0.712592020 0.629235700 H9 H -0.162143870 1.536013880 1.502077670 H10 H 0.012188390 1.495885950 1.014071620 H11 H -0.172400340 1.663572800 1.383312840 H12 H 0.209079090 1.195198460 0.763778450 #END data_-199.220_quin_opt_61_9929 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 3.8393 _cell_length_b 13.1983 _cell_length_c 59.6917 _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 1.076229920 -0.496652050 0.127218120 C2 C 1.319568100 -0.477300500 0.088578200 C3 C 1.159880270 -0.601281280 0.126234270 C4 C 0.919527460 -0.457058220 0.146377170 C5 C 1.396105730 -0.582149210 0.088659080 C6 C 1.153711490 -0.428620240 0.108073830 C7 C 1.554740190 -0.626725610 0.069787000 C8 C 1.559771630 -0.463403090 0.051053810 C9 C 1.634718690 -0.567720880 0.051307800 C10 C 1.403916910 -0.419397160 0.069555560 C11 C 0.927327160 -0.623821050 0.163676320 C12 C 0.683988730 -0.643172630 0.202316250 C13 C 0.843676570 -0.519191850 0.164660180 C14 C 1.084029660 -0.663414900 0.144517290 C15 C 0.607451110 -0.538323920 0.202235370 C16 C 0.849845630 -0.691852880 0.182820630 C17 C 0.448816600 -0.493747510 0.221107430 C18 C 0.443784920 -0.657070050 0.239840620 C19 C 0.368837870 -0.552752260 0.239586630 C20 C 0.599639640 -0.701075980 0.221338870 N1 N 1.315313690 -0.640050820 0.107153480 N2 N 0.688243190 -0.480422330 0.183740980 O1 O 1.082940570 -0.337558270 0.108630690 O2 O 0.920616030 -0.782914890 0.182263760 H1 H 1.372974780 -0.714641550 0.106849690 H2 H 0.859806080 -0.376617400 0.146433050 H3 H 1.613348560 -0.707298630 0.069879870 H4 H 1.623897260 -0.418121170 0.036454080 H5 H 1.757032650 -0.602876410 0.036859640 H6 H 1.341466140 -0.339261780 0.070078420 H7 H 0.630582300 -0.405831550 0.184044760 H8 H 1.143751040 -0.743855720 0.144461410 H9 H 0.390208040 -0.413174530 0.221014570 H10 H 0.379659060 -0.702352000 0.254440350 H11 H 0.246523700 -0.517596780 0.254034810 H12 H 0.662090460 -0.781211380 0.220816030 C21 C 0.167891630 0.771108130 0.913175610 C22 C 0.440136990 0.792640700 0.950951620 C23 C 0.101382970 0.876855000 0.912826890 C24 C 0.067446790 0.711229270 0.895057420 C25 C 0.366184260 0.897459890 0.949566560 C26 C 0.343589180 0.723287670 0.932620590 C27 C 0.461385970 0.962041290 0.967343210 C28 C 0.701362220 0.818483370 0.987574900 C29 C 0.626579770 0.922582800 0.986028480 C30 C 0.608141410 0.754852200 0.970151310 C31 C -0.164656610 0.859832840 0.876173000 C32 C -0.436902230 0.838300270 0.838396990 C33 C -0.098148210 0.754085970 0.876521720 C34 C -0.064211770 0.919711720 0.894291180 C35 C -0.362949500 0.733481080 0.839782050 C36 C -0.340354160 0.907653320 0.856728010 C37 C -0.458151220 0.668899660 0.822005420 C38 C -0.698127730 0.812457580 0.801773730 C39 C -0.623345270 0.708358150 0.803320150 C40 C -0.604906920 0.876088740 0.819197310 N3 N 0.201751460 0.935809980 0.930879880 N4 N -0.198516690 0.695131000 0.858468720 O3 O 0.403511850 0.631574110 0.933214810 O4 O -0.400277360 0.999366850 0.856133800 H13 H 0.152294870 1.010854780 0.930242420 H14 H 0.123197510 0.630661470 0.896006320 H15 H 0.404346520 1.042558690 0.966249000 H16 H 0.830900150 0.788639820 1.002320980 H17 H 0.698845140 0.973067060 0.999624750 H18 H 0.660697300 0.674114110 0.970642170 H19 H -0.149059850 0.620086190 0.859106190 H20 H -0.119962490 1.000279520 0.893342270 H21 H -0.401112020 0.588382270 0.823099610 H22 H -0.827665920 0.842301130 0.787027650 H23 H -0.695610900 0.657873900 0.789723860 H24 H -0.657462800 0.956826850 0.818706440 #END data_-197.590_quin_opt_60_14729 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 _cell_length_a 8.5987 _cell_length_b 13.1971 _cell_length_c 35.4028 _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 0.404871590 -1.091279720 0.572602120 C2 C 0.215119420 -1.112132350 0.519607230 C3 C 0.383536710 -0.984879480 0.570044280 C4 C 0.506597160 -1.130968710 0.599450830 C5 C 0.199136790 -1.005483080 0.518507450 C6 C 0.320041620 -1.161061810 0.547016830 C7 C 0.097987480 -0.960710770 0.492002450 C8 C 0.029957330 -1.127392930 0.468095390 C9 C 0.014940890 -1.021280140 0.467238650 C10 C 0.129215470 -1.171600130 0.494080170 C11 C 0.566621860 -0.960803600 0.621367620 C12 C 0.756374150 -0.939950950 0.674362500 C13 C 0.587956850 -1.067203810 0.623925450 C14 C 0.464896320 -0.921114590 0.594518930 C15 C 0.772356770 -1.046600210 0.675462280 C16 C 0.651451850 -0.891021480 0.646952930 C17 C 0.873506060 -1.091372550 0.701967260 C18 C 0.941536320 -0.924690370 0.725874300 C19 C 0.956552770 -1.030803160 0.726731050 C20 C 0.842278180 -0.880483170 0.699889520 N1 N 0.282390050 -0.946031700 0.543308210 N2 N 0.689103540 -1.106051580 0.650661540 O1 O 0.337100740 -1.253672860 0.548831820 O2 O 0.634392930 -0.798410420 0.645137900 H1 H 0.268878690 -0.870141770 0.542054690 H2 H 0.519538150 -1.212795180 0.600449900 H3 H 0.085860150 -0.878753280 0.491199500 H4 H -0.035844810 -1.173889720 0.448513540 H5 H -0.062704460 -0.985952990 0.446938590 H6 H 0.144371550 -1.253096010 0.495724140 H7 H 0.702614760 -1.181941550 0.651915050 H8 H 0.451955330 -0.839288120 0.593519860 H9 H 0.885633520 -1.173329990 0.702770220 H10 H 1.007338570 -0.878193560 0.745456150 H11 H 1.034198240 -1.066130260 0.747031130 H12 H 0.827122120 -0.798987260 0.698245580 C21 C -0.095016630 -0.503235720 0.487274920 C22 C -0.284772780 -0.482307520 0.540264830 C23 C -0.116611980 -0.609619610 0.489798070 C24 C 0.006832720 -0.463590850 0.460444840 C25 C -0.301014980 -0.588942650 0.541330160 C26 C -0.179703820 -0.433424220 0.512876950 C27 C -0.402300050 -0.633670650 0.567814980 C28 C -0.469950870 -0.466972730 0.591770210 C29 C -0.485225340 -0.573071840 0.592592740 C30 C -0.370558880 -0.422809080 0.565805330 C31 C 0.066467610 -0.633767970 0.438478290 C32 C 0.256223870 -0.654696190 0.385488390 C33 C 0.088063070 -0.527384110 0.435955150 C34 C -0.035381730 -0.673412860 0.465308340 C35 C 0.272466070 -0.548061060 0.384423050 C36 C 0.151154810 -0.703579500 0.412876230 C37 C 0.373751110 -0.503333040 0.357938270 C38 C 0.441402040 -0.670030980 0.333983040 C39 C 0.456676510 -0.563931870 0.333160510 C40 C 0.342010050 -0.714194630 0.359947920 N3 N -0.217880290 -0.648423620 0.516515800 N4 N 0.189331390 -0.488580120 0.409237390 O3 O -0.162418410 -0.340826770 0.511092070 O4 O 0.133869600 -0.796176960 0.414661150 H13 H -0.231576830 -0.724302350 0.517744690 H14 H 0.019973030 -0.381775580 0.459472240 H15 H -0.414626810 -0.715617340 0.568591460 H16 H -0.535660470 -0.420452520 0.611362660 H17 H -0.562977170 -0.608364860 0.612877000 H18 H -0.355203620 -0.341325200 0.564187860 H19 H 0.203027810 -0.412701340 0.408008530 H20 H -0.048522030 -0.755228140 0.466280950 H21 H 0.386078010 -0.421386390 0.357161760 H22 H 0.507111760 -0.716551210 0.314390600 H23 H 0.534428470 -0.528638890 0.312876240 H24 H 0.326654810 -0.795678530 0.361565360 #END data_-197.171_quin_opt_19_7310 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 12.4034 _cell_length_b 14.9662 _cell_length_c 8.2737 _cell_angle_alpha 90.0 _cell_angle_beta 78.8619 _cell_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 0.630345680 0.381191330 0.879670500 C2 C 0.616383120 0.307656910 1.154460170 C3 C 0.742066980 0.400649270 0.881541930 C4 C 0.584851970 0.407625950 0.745811110 C5 C 0.728130800 0.329118300 1.148781430 C6 C 0.561114600 0.332904050 1.018666260 C7 C 0.778910720 0.304171350 1.280357750 C8 C 0.608081330 0.237173050 1.421067580 C9 C 0.719226970 0.258849070 1.414189500 C10 C 0.557958750 0.261593990 1.292092050 C11 C 0.759696320 0.472568350 0.615069890 C12 C 0.773658880 0.546102840 0.340280220 C13 C 0.647975020 0.453110470 0.613198460 C14 C 0.805190070 0.446133730 0.748929160 C15 C 0.661911200 0.524641440 0.345958960 C16 C 0.828927440 0.520855630 0.476074010 C17 C 0.611131250 0.549588390 0.214382760 C18 C 0.781960630 0.616586760 0.073672930 C19 C 0.670814990 0.594910730 0.080551010 C20 C 0.832083210 0.592165820 0.202648460 N1 N 0.786649440 0.374220820 1.014891940 N2 N 0.603392590 0.479538920 0.479848330 O1 O 0.463936800 0.315421400 1.019158210 O2 O 0.926105200 0.538338410 0.475582180 H1 H 0.866319040 0.388651840 1.013383550 H2 H 0.499068790 0.391422830 0.749339950 H3 H 0.864779600 0.320719960 1.275776190 H4 H 0.562345010 0.201647360 1.526739710 H5 H 0.759214470 0.239933730 1.514868140 H6 H 0.472442080 0.246257300 1.292290640 H7 H 0.523722960 0.465107840 0.481356840 H8 H 0.890973250 0.462336850 0.745400320 H9 H 0.525262400 0.533039850 0.218964200 H10 H 0.827696950 0.652112520 -0.031999200 H11 H 0.630827520 0.613826150 -0.020127750 H12 H 0.917599920 0.607502510 0.202449740 C21 C 0.148727550 -0.546182310 0.115603120 C22 C 0.173925870 -0.472900840 -0.160902380 C23 C 0.261249980 -0.529429860 0.116232460 C24 C 0.083883960 -0.589433530 0.249121780 C25 C 0.285417970 -0.458257170 -0.152682380 C26 C 0.099010230 -0.518156070 -0.025657290 C27 C 0.355226400 -0.414820500 -0.283788890 C28 C 0.203610210 -0.400969280 -0.429058860 C29 C 0.314331570 -0.386752970 -0.419646590 C30 C 0.134846560 -0.443624530 -0.300550800 C31 C 0.240869760 -0.599788000 0.384456810 C32 C 0.215671470 -0.673069530 0.660962300 C33 C 0.128347350 -0.616540510 0.383827470 C34 C 0.305713350 -0.556536770 0.250938260 C35 C 0.104179370 -0.687713200 0.652742310 C36 C 0.290587080 -0.627814240 0.525717340 C37 C 0.034370930 -0.731149880 0.783848700 C38 C 0.185987150 -0.745001160 0.929118660 C39 C 0.075265790 -0.759217470 0.919706390 C40 C 0.254750800 -0.702345910 0.800610600 N3 N 0.325121900 -0.486485120 -0.016793620 N4 N 0.064475440 -0.659485250 0.516853670 O3 O 0.001433860 -0.532137840 -0.028335580 O4 O 0.388163500 -0.613832600 0.528395500 H13 H 0.404876380 -0.475151430 -0.013492620 H14 H -0.001795990 -0.600955220 0.243648050 H15 H 0.440868210 -0.403628670 -0.277253450 H16 H 0.172721580 -0.378616910 -0.536299070 H17 H 0.368871720 -0.353325260 -0.519941140 H18 H 0.048940090 -0.455981150 -0.302672530 H19 H -0.015279070 -0.670818880 0.513552540 H20 H 0.391393300 -0.545015080 0.256412000 H21 H -0.051270850 -0.742341770 0.777313380 H22 H 0.216875810 -0.767353590 1.036358880 H23 H 0.020725670 -0.792645240 1.020001060 H24 H 0.340657270 -0.689989280 0.802732460 #END data_-197.171_quin_opt_19_3381 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 4.6617 _cell_length_b 16.0813 _cell_length_c 25.1019 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 127.2349 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.789553620 0.123999390 0.327607140 C2 C 2.193131620 0.168951830 0.405690030 C3 C 1.700847490 0.022608730 0.327657070 C4 C 1.635656470 0.149665540 0.289823250 C5 C 2.093694540 0.066649650 0.403571260 C6 C 2.044548670 0.203279460 0.367368670 C7 C 2.239945130 0.035909040 0.440708610 C8 C 2.580296990 0.207797530 0.481465220 C9 C 2.479657620 0.105901800 0.479002130 C10 C 2.437261170 0.238244740 0.445048090 C11 C 1.305973040 -0.024698980 0.251983440 C12 C 0.902395150 -0.069651420 0.173900500 C13 C 1.394679260 0.076691680 0.251933470 C14 C 1.459869950 -0.050365170 0.289767310 C15 C 1.001832220 0.032650770 0.176019270 C16 C 1.050977740 -0.103979090 0.212221890 C17 C 0.855581890 0.063391420 0.138881940 C18 C 0.515230120 -0.108497070 0.098125300 C19 C 0.615869500 -0.006601340 0.100588390 C20 C 0.658265940 -0.138944280 0.134542430 N1 N 1.854815130 -0.002289460 0.365280550 N2 N 1.240711390 0.101589830 0.214309970 O1 O 2.124718970 0.291720520 0.367932230 O2 O 0.970807900 -0.192420100 0.211658270 H1 H 1.787248600 -0.074920800 0.364604250 H2 H 1.710884280 0.228098790 0.291183670 H3 H 2.163226300 -0.042727360 0.439018130 H4 H 2.768452350 0.261799120 0.511688860 H5 H 2.590598420 0.081351100 0.507428960 H6 H 2.507459250 0.316045910 0.445484130 H7 H 1.308278060 0.174221220 0.214986320 H8 H 1.384642130 -0.128798420 0.288406890 H9 H 0.932300560 0.142027770 0.140572370 H10 H 0.327074850 -0.162498660 0.067901620 H11 H 0.504928540 0.017949320 0.072161500 H12 H 0.588067620 -0.216745490 0.134106380 C21 C 0.529348930 0.521294270 0.593312690 C22 C 0.974361580 0.568135330 0.521185660 C23 C 0.680153790 0.628570260 0.597475070 C24 C 0.243380960 0.448440840 0.626242810 C25 C 1.112534290 0.673794180 0.527341000 C26 C 0.672294790 0.485522280 0.554244490 C27 C 1.401571380 0.751192500 0.495199610 C28 C 1.412946890 0.618580060 0.451382690 C29 C 1.548318410 0.723403270 0.457831940 C30 C 1.129206820 0.542387460 0.482890460 C31 C 0.253844000 0.587029110 0.667522520 C32 C -0.191168550 0.540188060 0.739649590 C33 C 0.103039230 0.479753130 0.663360180 C34 C 0.539811760 0.659882540 0.634592410 C35 C -0.329341270 0.434529210 0.733494250 C36 C 0.110897930 0.622801090 0.706590740 C37 C -0.618378150 0.357130900 0.765635630 C38 C -0.629753570 0.489743350 0.809452580 C39 C -0.765125090 0.384920130 0.803003330 C40 C -0.346013490 0.565935950 0.777944810 N3 N 0.964111710 0.700449660 0.564660330 N4 N -0.180918890 0.407873740 0.696174930 O3 O 0.544682560 0.392673080 0.550066660 O4 O 0.238510560 0.715650320 0.710768630 H13 H 1.066599060 0.776281950 0.568268710 H14 H 0.135993920 0.367163980 0.621765650 H15 H 1.507379570 0.832335110 0.499986760 H16 H 1.530670590 0.597969990 0.421942250 H17 H 1.770936680 0.783702150 0.433269350 H18 H 1.016494590 0.460625530 0.479268010 H19 H -0.283406130 0.332041430 0.692566500 H20 H 0.647198800 0.741159400 0.639069580 H21 H -0.724186450 0.275988290 0.760848530 H22 H -0.747477180 0.510353430 0.838893060 H23 H -0.987743470 0.324621270 0.827565970 H24 H -0.233301470 0.647697870 0.781567280 #END data_-197.171_quin_opt_19_6210 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 8.2171 _cell_length_b 6.6099 _cell_length_c 28.8319 _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 0.805808160 0.983897100 0.305631340 C2 C 0.814817670 0.779064970 0.232718260 C3 C 0.718936150 1.135284640 0.281040820 C4 C 0.842017380 1.012131810 0.352417000 C5 C 0.728029620 0.935674410 0.210209230 C6 C 0.858705130 0.795351610 0.282146050 C7 C 0.687672860 0.916125000 0.162914180 C8 C 0.819394610 0.587366720 0.160844250 C9 C 0.733096520 0.743985350 0.138796610 C10 C 0.859256220 0.606107120 0.207279800 C11 C 0.706882690 1.339294870 0.350862800 C12 C 0.697873260 1.544127110 0.423775880 C13 C 0.793754780 1.187907430 0.375453320 C14 C 0.670673400 1.311060220 0.304077160 C15 C 0.784661310 1.387517670 0.446284900 C16 C 0.653985660 1.527840420 0.374348110 C17 C 0.825018140 1.407067010 0.493579940 C18 C 0.693296470 1.735825400 0.495649870 C19 C 0.779594560 1.579206770 0.517697510 C20 C 0.653434860 1.717085000 0.449214320 N1 N 0.683481490 1.106214260 0.234593160 N2 N 0.829209370 1.216977880 0.421901010 O1 O 0.934243110 0.662221310 0.302949550 O2 O 0.578447910 1.660970880 0.353544590 H1 H 0.621344850 1.215777090 0.217838500 H2 H 0.908711400 0.892571860 0.369926900 H3 H 0.620985970 1.036615440 0.145678080 H4 H 0.854194630 0.453367000 0.141502200 H5 H 0.701303490 0.730523230 0.102363080 H6 H 0.925717010 0.489088660 0.225651360 H7 H 0.891346000 1.107414880 0.438655640 H8 H 0.603979380 1.430620170 0.286567260 H9 H 0.891705040 1.286576760 0.510816060 H10 H 0.658496530 1.869825230 0.514991920 H11 H 0.811387600 1.592669070 0.554131070 H12 H 0.586974000 1.834103520 0.430842780 C21 C 0.305808150 0.516102900 0.588979780 C22 C 0.314817660 0.720935030 0.661892860 C23 C 0.218936150 0.364715360 0.613570300 C24 C 0.342017380 0.487868190 0.542194120 C25 C 0.228029610 0.564325600 0.684401880 C26 C 0.358705120 0.704648390 0.612465060 C27 C 0.187672850 0.583875000 0.731696930 C28 C 0.319394600 0.912633280 0.733766870 C29 C 0.233096500 0.756014650 0.755814500 C30 C 0.359256210 0.893892880 0.687331320 C31 C 0.206882680 0.160705130 0.543748320 C32 C 0.197873260 -0.044127120 0.470835230 C33 C 0.293754770 0.312092560 0.519157800 C34 C 0.170673390 0.188939780 0.590533950 C35 C 0.284661310 0.112482320 0.448326210 C36 C 0.153985650 -0.027840430 0.520263010 C37 C 0.325018140 0.092932980 0.401031180 C38 C 0.193296470 -0.235825410 0.398961250 C39 C 0.279594570 -0.079206780 0.376913610 C40 C 0.153434860 -0.217085010 0.445396790 N3 N 0.183481480 0.393785740 0.660017960 N4 N 0.329209370 0.283022110 0.472710110 O3 O 0.434243100 0.837778680 0.591661560 O4 O 0.078447900 -0.160970880 0.541066530 H13 H 0.121344840 0.284222910 0.676772610 H14 H 0.408711400 0.607428130 0.524684220 H15 H 0.120985960 0.463384570 0.748933030 H16 H 0.354194610 1.046633000 0.753108910 H17 H 0.201303480 0.769476780 0.792248040 H18 H 0.425717000 1.010911340 0.668959760 H19 H 0.391346000 0.392585120 0.455955480 H20 H 0.103979370 0.069379830 0.608043850 H21 H 0.391705040 0.213423230 0.383795060 H22 H 0.158496540 -0.369825240 0.379619200 H23 H 0.311387600 -0.092669090 0.340480050 H24 H 0.086974000 -0.334103530 0.463768330 #END data_-197.171_quin_opt_19_4988 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 6.9357 _cell_length_b 25.087 _cell_length_c 8.2873 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.6215 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222060520 0.331113570 0.348518850 C2 C 0.232932580 0.410114760 0.532405890 C3 C 0.426637780 0.330871430 0.346086210 C4 C 0.121098910 0.292988740 0.260755290 C5 C 0.436577020 0.407709440 0.524850980 C6 C 0.113860890 0.371508730 0.443573540 C7 C 0.546885140 0.445136910 0.610996780 C8 C 0.253042600 0.486718990 0.710775700 C9 C 0.455431990 0.483974770 0.702419110 C10 C 0.144293270 0.450036820 0.626293700 C11 C 0.423524750 0.254220300 0.167838700 C12 C 0.412652710 0.175219110 -0.016048450 C13 C 0.218947510 0.254462440 0.170271230 C14 C 0.524486390 0.292345080 0.255602250 C15 C 0.209008270 0.177624430 -0.008493540 C16 C 0.531724410 0.213825090 0.072784000 C17 C 0.098700120 0.140197000 -0.094639320 C18 C 0.392542680 0.098614920 -0.194418360 C19 C 0.190153280 0.101359140 -0.186061760 C20 C 0.501292010 0.135297090 -0.109936360 N1 N 0.525880600 0.368860300 0.433475080 N2 N 0.119704720 0.216473540 0.082882350 O1 O -0.063808320 0.372327000 0.447121310 O2 O 0.709393630 0.213006880 0.069236020 H1 H 0.671315980 0.367852210 0.430155680 H2 H -0.035315380 0.294602790 0.265901080 H3 H 0.703340630 0.443226150 0.605044320 H4 H 0.183378220 0.517376570 0.782894570 H5 H 0.541895440 0.512602310 0.768348220 H6 H -0.012092220 0.450688280 0.629281110 H7 H -0.025730720 0.217481650 0.086201880 H8 H 0.680900680 0.290731030 0.250456460 H9 H -0.057755320 0.142107730 -0.088686990 H10 H 0.462207070 0.067957350 -0.266537350 H11 H 0.103689890 0.072731580 -0.251991010 H12 H 0.657677530 0.134645590 -0.112923790 C21 C 0.542616450 0.168416530 0.466757790 C22 C 0.552013750 0.089452930 0.282520500 C23 C 0.747101860 0.169308680 0.462549230 C24 C 0.442406830 0.206219090 0.557797660 C25 C 0.755611340 0.092505220 0.283464340 C26 C 0.433716800 0.127679140 0.375216960 C27 C 0.865171790 0.055429680 0.193738870 C28 C 0.570682330 0.012915540 0.103500570 C29 C 0.773032860 0.016302730 0.105286810 C30 C 0.462668740 0.049250760 0.191511620 C31 C 0.745405220 0.245946960 0.640895370 C32 C 0.736007950 0.324910560 0.825132780 C33 C 0.540919830 0.245054810 0.645104050 C34 C 0.845614870 0.208144440 0.549855530 C35 C 0.532410360 0.321858270 0.824188940 C36 C 0.854304910 0.286684390 0.732436220 C37 C 0.422849880 0.358933760 0.913914390 C38 C 0.717339370 0.401447900 1.004152810 C39 C 0.514988830 0.398060710 1.002366570 C40 C 0.825352960 0.365112680 0.916141760 N3 N 0.845599460 0.131636620 0.371939800 N4 N 0.442422270 0.282726900 0.735713500 O3 O 0.256115140 0.126296380 0.377436910 O4 O 1.031906580 0.288067100 0.730216480 H13 H 0.990968560 0.133106760 0.370538160 H14 H 0.286038120 0.204108120 0.557729570 H15 H 1.021592540 0.057837490 0.194612200 H16 H 0.500476560 -0.017962200 0.033644320 H17 H 0.858920820 -0.012048980 0.036551840 H18 H 0.306342850 0.048102430 0.193601010 H19 H 0.297053110 0.281256740 0.737115000 H20 H 1.001983580 0.210255410 0.549923610 H21 H 0.266429190 0.356525980 0.913041200 H22 H 0.787545160 0.432325640 1.074009180 H23 H 0.429100940 0.426412450 1.071101670 H24 H 0.981678880 0.366261050 0.914052390 #END data_-197.171_quin_opt_19_4260 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 13.8469 _cell_length_b 15.0363 _cell_length_c 7.6219 _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 0.449116340 0.127478440 0.556278860 C2 C 0.403954610 0.285833300 0.614562880 C3 C 0.360689790 0.101002990 0.634543690 C4 C 0.512310620 0.063252310 0.491388150 C5 C 0.317066530 0.255070400 0.691049980 C6 C 0.475267120 0.222895370 0.542474860 C7 C 0.250157160 0.316730970 0.758985410 C8 C 0.355978370 0.438219830 0.674647440 C9 C 0.269814020 0.406922860 0.750437080 C10 C 0.421848100 0.377848280 0.607858440 C11 C 0.401220780 -0.053503790 0.580686610 C12 C 0.446382530 -0.211858690 0.522402680 C13 C 0.489647350 -0.027028370 0.502421870 C14 C 0.338026480 0.010722280 0.645577250 C15 C 0.533270610 -0.181095790 0.445915590 C16 C 0.375069970 -0.148920780 0.594490540 C17 C 0.600179990 -0.242756300 0.377980220 C18 C 0.494358810 -0.364245190 0.462318290 C19 C 0.580523160 -0.332948220 0.386528650 C20 C 0.428489080 -0.303873640 0.529107290 N1 N 0.298330500 0.165147070 0.698731260 N2 N 0.552006630 -0.091172510 0.438234240 O1 O 0.551746030 0.247124420 0.474907940 O2 O 0.298591140 -0.173149840 0.662057720 H1 H 0.235792050 0.144758480 0.753560840 H2 H 0.579199620 0.086369430 0.432555620 H3 H 0.183435710 0.292968870 0.817707000 H4 H 0.370408550 0.509085580 0.668884350 H5 H 0.217714770 0.453839910 0.803163370 H6 H 0.489193300 0.399044340 0.548322040 H7 H 0.614545070 -0.070783830 0.383404620 H8 H 0.271137480 -0.012394840 0.704409780 H9 H 0.666901460 -0.218994290 0.319258670 H10 H 0.479928660 -0.435110970 0.468081480 H11 H 0.632622420 -0.379865360 0.333802400 H12 H 0.361143860 -0.325069760 0.588643620 C21 C 0.949116330 0.250160980 0.443721140 C22 C 0.903954610 0.091806120 0.385437120 C23 C 0.860689800 0.276636430 0.365456290 C24 C 1.012310600 0.314387110 0.508611860 C25 C 0.817066540 0.122569020 0.308950000 C26 C 0.975267110 0.154744050 0.457525150 C27 C 0.750157180 0.060908450 0.241014560 C28 C 0.855978380 -0.060580400 0.325352560 C29 C 0.769814040 -0.029283440 0.249562900 C30 C 0.921848100 -0.000208860 0.392141580 C31 C 0.901220770 0.431143210 0.419313370 C32 C 0.946382510 0.589498110 0.477597290 C33 C 0.989647330 0.404667800 0.497578120 C34 C 0.838026480 0.366917140 0.354422710 C35 C 1.033270580 0.558735210 0.554084410 C36 C 0.875069970 0.526560200 0.405509420 C37 C 1.100179950 0.620395730 0.622019790 C38 C 0.994358780 0.741884610 0.537681680 C39 C 1.080523130 0.710587650 0.613471350 C40 C 0.928489070 0.681513060 0.470892670 N3 N 0.798330510 0.212492350 0.301268700 N4 N 1.052006600 0.468811930 0.561765760 O3 O 1.051746000 0.130515000 0.525092090 O4 O 0.798591150 0.550789260 0.337942220 H13 H 0.735792070 0.232880940 0.246439110 H14 H 1.079199590 0.291269990 0.567444410 H15 H 0.683435740 0.084670550 0.182292950 H16 H 0.870408550 -0.131446160 0.331115660 H17 H 0.717714800 -0.076200490 0.196836600 H18 H 0.989193290 -0.021404920 0.451677980 H19 H 1.114545030 0.448423250 0.616595400 H20 H 0.771137490 0.390034260 0.295590160 H21 H 1.166901410 0.596633710 0.680741350 H22 H 0.979928640 0.812750400 0.531918480 H23 H 1.132622380 0.757504790 0.666197600 H24 H 0.861143860 0.702709180 0.411356320 #END data_-197.171_quin_opt_19_2744 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 28.7693 _cell_length_b 13.2921 _cell_length_c 4.0626 _cell_angle_alpha 111.0614 _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 0.108823250 0.188266160 0.132278960 C2 C 0.032023370 0.094013980 0.045192600 C3 C 0.128009680 0.103638620 0.224538470 C4 C 0.137009650 0.273428420 0.131080830 C5 C 0.053263760 0.012271800 0.139723350 C6 C 0.059018410 0.187288890 0.036622820 C7 C 0.026620100 -0.076017690 0.145765630 C8 C -0.041576050 -0.001415240 -0.035226790 C9 C -0.020115590 -0.082241050 0.059178510 C10 C -0.015515920 0.085406170 -0.041329000 C11 C 0.203188460 0.191896490 0.311937480 C12 C 0.279988350 0.286148710 0.399024100 C13 C 0.184002030 0.276524070 0.219678220 C14 C 0.175002090 0.106734230 0.313135540 C15 C 0.258747960 0.367890890 0.304493340 C16 C 0.252993330 0.192873770 0.407593550 C17 C 0.285391580 0.456180390 0.298451140 C18 C 0.353587740 0.381577970 0.479443800 C19 C 0.332127280 0.462403780 0.385038510 C20 C 0.327527610 0.294756560 0.485546020 N1 N 0.099805830 0.019376670 0.225258820 N2 N 0.212205920 0.360786030 0.218957800 O1 O 0.041754750 0.260086290 -0.044245140 O2 O 0.270256980 0.120076450 0.488462080 H1 H 0.114230990 -0.039993460 0.291158700 H2 H 0.120937370 0.336527730 0.058955880 H3 H 0.043000680 -0.138746190 0.218468190 H4 H -0.078231380 -0.007365480 -0.102395300 H5 H -0.040307190 -0.150664850 0.064634610 H6 H -0.030646390 0.149550060 -0.112475400 H7 H 0.197780720 0.420156110 0.153057740 H8 H 0.191074380 0.043634920 0.385260490 H9 H 0.269011040 0.518908930 0.225748760 H10 H 0.390243080 0.387528260 0.546612570 H11 H 0.352318930 0.530827630 0.379582580 H12 H 0.342658120 0.230612680 0.556692340 C21 C 0.809615800 0.688140440 0.132096790 C22 C 0.886423040 0.593928050 0.045334570 C23 C 0.790427620 0.603522860 0.224400210 C24 C 0.781437410 0.773333520 0.131064710 C25 C 0.865171030 0.512145480 0.139591270 C26 C 0.859424300 0.687172500 0.036547480 C27 C 0.891816070 0.423873860 0.145771510 C28 C 0.960045070 0.498617070 -0.034271510 C29 C 0.938570480 0.417737990 0.059778680 C30 C 0.933977600 0.585390500 -0.040700120 C31 C 0.715266350 0.691868220 0.312275380 C32 C 0.638459080 0.786080580 0.399037410 C33 C 0.734454500 0.776485770 0.219971770 C34 C 0.743444710 0.606675180 0.313307630 C35 C 0.659711090 0.867863150 0.304780710 C36 C 0.665457820 0.692836200 0.407824860 C37 C 0.633066070 0.956134740 0.298600300 C38 C 0.564837060 0.881391500 0.478643120 C39 C 0.586311650 0.962270580 0.384592940 C40 C 0.590904520 0.794618070 0.485071730 N3 N 0.818615780 0.519190860 0.224708360 N4 N 0.706266310 0.860817810 0.219663780 O3 O 0.876691530 0.759971710 -0.044292410 O4 O 0.648190560 0.620036900 0.488664190 H13 H 0.804226440 0.460016440 0.291822340 H14 H 0.797506800 0.836403680 0.058772490 H15 H 0.875426360 0.361113270 0.218256850 H16 H 0.996712610 0.492723080 -0.101051500 H17 H 0.958769060 0.349358140 0.065530200 H18 H 0.949113800 0.649549090 -0.111739530 H19 H 0.720655700 0.919992220 0.152549830 H20 H 0.727375320 0.543605020 0.385599850 H21 H 0.649455740 1.018895330 0.226114920 H22 H 0.528169490 0.887285460 0.545422910 H23 H 0.566113020 1.030650440 0.378841380 H24 H 0.575768300 0.730459520 0.556111310 #END data_-197.171_quin_opt_19_1212 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 14.1388 _cell_length_b 9.1513 _cell_length_c 11.5822 _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 0.253958240 0.239861160 0.629553640 C2 C 0.329915190 0.356614960 0.457674870 C3 C 0.317461260 0.318605810 0.701175060 C4 C 0.187470890 0.146593050 0.679208370 C5 C 0.391155490 0.431846130 0.533812570 C6 C 0.257362810 0.255573150 0.502144390 C7 C 0.459898930 0.527804180 0.488925740 C8 C 0.406523860 0.473639550 0.294286280 C9 C 0.467065740 0.547884420 0.370749300 C10 C 0.338959900 0.379301820 0.338076610 C11 C 0.246041810 0.208381130 0.870446320 C12 C 0.170084890 0.091627240 1.042325120 C13 C 0.182538820 0.129636390 0.798824930 C14 C 0.312529120 0.301649250 0.820791660 C15 C 0.108844590 0.016396080 0.966187420 C16 C 0.242637200 0.192669160 0.997855650 C17 C 0.040101190 -0.079561990 1.011074190 C18 C 0.093476290 -0.025397440 1.205713670 C19 C 0.032934410 -0.099642310 1.129250660 C20 C 0.161040260 0.068940290 1.161923350 N1 N 0.383300190 0.410959350 0.651249720 N2 N 0.116699860 0.037282870 0.848750350 O1 O 0.202767750 0.188066600 0.438585190 O2 O 0.297232370 0.260175520 1.061414840 H1 H 0.427619610 0.466021290 0.703907010 H2 H 0.140237540 0.088390650 0.621285230 H3 H 0.506891100 0.585511660 0.547560920 H4 H 0.412972020 0.490448370 0.201886790 H5 H 0.520288400 0.622132780 0.337123990 H6 H 0.290837820 0.319803140 0.282276180 H7 H 0.072380440 -0.017779000 0.796092950 H8 H 0.359762470 0.359851650 0.878714810 H9 H -0.006890980 -0.137269540 0.952439110 H10 H 0.087028170 -0.042206350 1.298113210 H11 H -0.020288250 -0.173890740 1.162876080 H12 H 0.209162300 0.128438980 1.217723850 C21 C 0.753958240 0.208380910 0.370446350 C22 C 0.829915200 0.091627100 0.542325120 C23 C 0.817461260 0.129636250 0.298824930 C24 C 0.687470890 0.301649020 0.320791620 C25 C 0.891155490 0.016395940 0.466187420 C26 C 0.757362810 0.192668920 0.497855610 C27 C 0.959898930 -0.079562120 0.511074250 C28 C 0.906523860 -0.025397480 0.705713710 C29 C 0.967065740 -0.099642360 0.629250690 C30 C 0.838959900 0.068940250 0.661923390 C31 C 0.746041810 0.239860930 0.129553670 C32 C 0.670084890 0.356614820 -0.042325130 C33 C 0.682538820 0.318605670 0.201175060 C34 C 0.812529120 0.146592810 0.179208330 C35 C 0.608844590 0.431845980 0.033812570 C36 C 0.742637200 0.255572900 0.002144350 C37 C 0.540101190 0.527804050 -0.011074190 C38 C 0.593476290 0.473639500 -0.205713680 C39 C 0.532934410 0.547884370 -0.129250660 C40 C 0.661040260 0.379301770 -0.161923360 N3 N 0.883300190 0.037282710 0.348750270 N4 N 0.616699860 0.410959200 0.151249650 O3 O 0.702767750 0.260175470 0.561414800 O4 O 0.797232370 0.188066540 -0.061414840 H13 H 0.927619610 -0.017779230 0.296092980 H14 H 0.640237540 0.359851410 0.378714770 H15 H 1.006891100 -0.137269600 0.452439070 H16 H 0.912972020 -0.042206300 0.798113210 H17 H 1.020288410 -0.173890710 0.662876000 H18 H 0.790837820 0.128438920 0.717723810 H19 H 0.572380440 0.466021070 0.203907050 H20 H 0.859762470 0.088390410 0.121285180 H21 H 0.493109020 0.585511600 0.047560880 H22 H 0.587028170 0.490448400 -0.298113210 H23 H 0.479711750 0.622132800 -0.162876080 H24 H 0.709162290 0.319803080 -0.217723860 #END data_-197.171_quin_opt_19_6578 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 27.3059 _cell_length_b 4.5681 _cell_length_c 15.7127 _cell_angle_alpha 47.9211 _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 0.790611850 0.389450320 0.005700350 C2 C 0.715471400 0.187558910 -0.034951790 C3 C 0.812746250 0.489815010 -0.092638930 C4 C 0.816602000 0.440362180 0.071339370 C5 C 0.739617770 0.293014200 -0.131836700 C6 C 0.740015070 0.230748030 0.039661520 C7 C 0.715279560 0.248613790 -0.201695970 C8 C 0.643598890 -0.003336950 -0.079032070 C9 C 0.667944010 0.102362440 -0.175151920 C10 C 0.667398080 0.039789290 -0.010234970 C11 C 0.886390070 0.689652210 -0.056865230 C12 C 0.961530540 0.891543430 -0.016213050 C13 C 0.864255700 0.589287340 0.041474090 C14 C 0.860399940 0.638740570 -0.122504270 C15 C 0.937384180 0.786088150 0.080671860 C16 C 0.936986880 0.848354720 -0.090826420 C17 C 0.961722370 0.830488340 0.150531160 C18 C 1.033403060 1.082438880 0.027867300 C19 C 1.009057940 0.976739490 0.123987150 C20 C 1.009603870 1.039312640 -0.040929800 N1 N 0.786721260 0.438320300 -0.157361600 N2 N 0.890280710 0.640782260 0.106196740 O1 O 0.720200140 0.142016190 0.124786310 O2 O 0.956801830 0.937085960 -0.175951100 H1 H 0.803177860 0.512353820 -0.227033610 H2 H 0.798308640 0.359820720 0.145902380 H3 H 0.733891800 0.329794800 -0.276101600 H4 H 0.606509830 -0.117585920 -0.059285270 H5 H 0.649538250 0.069499190 -0.229613960 H6 H 0.650017290 -0.038098430 0.064713690 H7 H 0.873824060 0.566748710 0.175868740 H8 H 0.878693310 0.719282030 -0.197067280 H9 H 0.943110180 0.749307350 0.224936800 H10 H 1.070492160 1.196687660 0.008120540 H11 H 1.027463760 1.009602760 0.178449200 H12 H 1.026984690 1.117200580 -0.115878490 C21 C 0.017128230 0.110178690 0.494382980 C22 C 0.092260030 0.312262060 0.534999680 C23 C -0.005008360 0.009871260 0.592712650 C24 C -0.008874570 0.059519310 0.428700020 C25 C 0.068127780 0.206523830 0.631934980 C26 C 0.067723590 0.268910180 0.460415590 C27 C 0.092462770 0.251003000 0.701779850 C28 C 0.164098210 0.503885210 0.578950240 C29 C 0.139771390 0.397815660 0.675135860 C30 C 0.140312130 0.460474580 0.510203780 C31 C -0.078684910 -0.189295120 0.556822280 C32 C -0.153816710 -0.391378780 0.516205630 C33 C -0.056548320 -0.088987980 0.458492660 C34 C -0.052682140 -0.138635700 0.622505230 C35 C -0.129684460 -0.285640550 0.419270330 C36 C -0.129280300 -0.348026570 0.590789650 C37 C -0.154019410 -0.330119770 0.349425470 C38 C -0.225654850 -0.583002260 0.472255130 C39 C -0.201328030 -0.476932710 0.376069520 C40 C -0.201868770 -0.539591640 0.541001600 N3 N 0.021042070 0.060846960 0.657526240 N4 N -0.082598780 -0.139963630 0.393679050 O3 O 0.087537040 0.357662800 0.375286720 O4 O -0.149093720 -0.436779810 0.675918640 H13 H 0.004522310 -0.011862400 0.726965210 H14 H 0.009427570 0.139869230 0.354170380 H15 H 0.073861720 0.169597530 0.776225440 H16 H 0.201170220 0.618490050 0.559139930 H17 H 0.158164810 0.430945030 0.729550590 H18 H 0.157687330 0.538469880 0.435235780 H19 H -0.066078980 -0.067254030 0.324240050 H20 H -0.070984280 -0.218985610 0.697034860 H21 H -0.135418400 -0.248714530 0.274979920 H22 H -0.262726870 -0.697607400 0.492065490 H23 H -0.219721500 -0.510062330 0.321654810 H24 H -0.219244010 -0.617586890 0.615969570 #END data_-197.171_quin_opt_19_5609 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 13.5091 _cell_length_b 8.6659 _cell_length_c 12.8425 _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 0.679068500 0.874835450 -1.802518440 C2 C 0.606979370 1.140458010 -1.794339070 C3 C 0.695602030 0.882519920 -1.693526650 C4 C 0.706165960 0.742699050 -1.857454300 C5 C 0.625490910 1.140820670 -1.685917240 C6 C 0.633144240 1.005927040 -1.858947830 C7 C 0.599728610 1.271026520 -1.626015110 C8 C 0.537752270 1.398454510 -1.781297860 C9 C 0.556490780 1.397621780 -1.673556930 C10 C 0.562984550 1.270801230 -1.840351670 C11 C 0.765999770 0.625164490 -1.697481580 C12 C 0.838088980 0.359541920 -1.705660960 C13 C 0.749466320 0.617480020 -1.806473370 C14 C 0.738902310 0.757300780 -1.642545710 C15 C 0.819577440 0.359179270 -1.814082790 C16 C 0.811924030 0.494072790 -1.641052180 C17 C 0.845339740 0.228973530 -1.873984940 C18 C 0.907316150 0.101545530 -1.718702190 C19 C 0.888577650 0.102378250 -1.826443120 C20 C 0.882083880 0.229198810 -1.659648380 N1 N 0.668536540 1.014110930 -1.639516720 N2 N 0.776531810 0.485888890 -1.860483290 O1 O 0.618212620 1.001298600 -1.953584000 O2 O 0.826855800 0.498701320 -1.546416030 H1 H 0.680852200 1.016853330 -1.562029750 H2 H 0.692230000 0.741609910 -1.940746770 H3 H 0.614009740 1.271093860 -1.542719090 H4 H 0.503837260 1.498484540 -1.817482080 H5 H 0.536918850 1.497314160 -1.626620240 H6 H 0.549890550 1.266502320 -1.923651030 H7 H 0.764216070 0.483146610 -1.937970280 H8 H 0.752838270 0.758389920 -1.559253240 H9 H 0.831058680 0.228906060 -1.957280930 H10 H 0.941231240 0.001515490 -1.682517970 H11 H 0.908149640 0.002685750 -1.873379780 H12 H 0.895177870 0.233497600 -1.576349000 C21 C 0.265999880 0.374835450 3.302518450 C22 C 0.338089010 0.640458010 3.294339070 C23 C 0.249466350 0.382519920 3.193526660 C24 C 0.238902420 0.242699050 3.357454300 C25 C 0.319577470 0.640820670 3.185917250 C26 C 0.311924150 0.505927040 3.358947830 C27 C 0.345339770 0.771026510 3.126015120 C28 C 0.407316110 0.898454510 3.281297870 C29 C 0.388577600 0.897621780 3.173556930 C30 C 0.382083830 0.770801230 3.340351680 C31 C 0.179068600 0.125164490 3.197481590 C32 C 0.106979400 -0.140458070 3.205660960 C33 C 0.195602060 0.117480020 3.306473370 C34 C 0.206166060 0.257300780 3.142545710 C35 C 0.125490930 -0.140820730 3.314082790 C36 C 0.133144340 -0.005927210 3.141052180 C37 C 0.099728630 -0.271026460 3.373984940 C38 C 0.037752220 -0.398454460 3.218702180 C39 C 0.056490730 -0.397621740 3.326443120 C40 C 0.062984500 -0.270801190 3.159648380 N3 N 0.276531840 0.514110930 3.139516720 N4 N 0.168536570 -0.014111100 3.360483290 O3 O 0.326855760 0.501298610 3.453584000 O4 O 0.118212570 -0.001298680 3.046416030 H13 H 0.264216170 0.516853330 3.062029750 H14 H 0.252838380 0.241609910 3.440746770 H15 H 0.331058630 0.771093860 3.042719100 H16 H 0.441231120 0.998484540 3.317482090 H17 H 0.408149530 0.997314160 3.126620250 H18 H 0.395177830 0.766502320 3.423651030 H19 H 0.180852310 -0.016853380 3.437970280 H20 H 0.192230100 0.258389920 3.059253240 H21 H 0.114009700 -0.271093930 3.457280930 H22 H 0.003837130 -0.498484510 3.182517960 H23 H 0.036918730 -0.497314240 3.373379780 H24 H 0.049890500 -0.266502400 3.076349000 #END data_-197.154_quin_opt_18_3852 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 4.5375 _cell_length_b 13.9521 _cell_length_c 22.8278 _cell_angle_alpha 93.1537 _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 0.417066230 0.172427750 0.281169710 C2 C 0.734944030 0.113160630 0.361081390 C3 C 0.520456960 0.266696840 0.295829840 C4 C 0.215019260 0.156995140 0.235630150 C5 C 0.829147410 0.208779240 0.373509750 C6 C 0.521562560 0.089814690 0.313743850 C7 C 1.033361940 0.229058520 0.419029180 C8 C 1.048313670 0.060061220 0.439261230 C9 C 1.140496080 0.155383230 0.451259440 C10 C 0.847741830 0.039904080 0.394603400 C11 C 0.216234770 0.327572240 0.218830270 C12 C -0.101643210 0.386839390 0.138918600 C13 C 0.112843860 0.233303180 0.204170150 C14 C 0.418281740 0.343004880 0.264369790 C15 C -0.195846590 0.291220780 0.126490240 C16 C 0.111738430 0.410185330 0.186256090 C17 C -0.400061110 0.270941470 0.080970840 C18 C -0.415013040 0.439938800 0.060738810 C19 C -0.507195440 0.344616790 0.048740600 C20 C -0.214441200 0.460095940 0.105396640 N1 N 0.720963230 0.281464570 0.341110110 N2 N -0.087662420 0.218535490 0.158889840 O1 O 0.434207340 0.007446370 0.301620310 O2 O 0.199093290 0.492553680 0.198379690 H1 H 0.791771380 0.349089190 0.350684830 H2 H 0.141546770 0.083765570 0.225853650 H3 H 1.105484690 0.302571650 0.428514770 H4 H 1.134129250 0.003070510 0.464887660 H5 H 1.297860010 0.171844450 0.486227070 H6 H 0.770621900 -0.032546070 0.383862610 H7 H -0.158470370 0.150910800 0.149315150 H8 H 0.491754220 0.416234450 0.274146290 H9 H -0.472184060 0.197428400 0.071485230 H10 H -0.500828800 0.496929530 0.035112390 H11 H -0.664559580 0.328155640 0.013772940 H12 H -0.137321280 0.532546110 0.116137390 C21 C 0.231868980 0.753143710 0.691006540 C22 C -0.073979610 0.829769580 0.615312540 C23 C 0.109556440 0.818844430 0.734023680 C24 C 0.436949650 0.685304660 0.707508950 C25 C -0.187379710 0.893182310 0.660280220 C26 C 0.144022600 0.755667290 0.628516040 C27 C -0.395601540 0.963373170 0.646409870 C28 C -0.376561430 0.907129910 0.543898610 C29 C -0.487881700 0.969828340 0.588941080 C30 C -0.172005790 0.838140420 0.557366020 C31 C 0.401431560 0.746856210 0.808993450 C32 C 0.707280330 0.670230380 0.884687460 C33 C 0.523744290 0.681155530 0.765976320 C34 C 0.196350900 0.814695220 0.792491070 C35 C 0.820680430 0.606817650 0.839719780 C36 C 0.489277940 0.744332590 0.871483980 C37 C 1.028902260 0.536626820 0.853590090 C38 C 1.009862330 0.592870110 0.956101360 C39 C 1.121182600 0.530171690 0.911058900 C40 C 0.805306690 0.661859610 0.942633950 N3 N -0.093850610 0.886015530 0.717304540 N4 N 0.727151340 0.613984390 0.782695490 O3 O 0.247912010 0.699167870 0.590554710 O4 O 0.385388890 0.800832120 0.909445300 H13 H -0.178232380 0.931891930 0.748669590 H14 H 0.525123100 0.636400940 0.673213810 H15 H -0.482483150 1.012033930 0.681019740 H16 H -0.450885930 0.913043450 0.499065350 H17 H -0.648501170 1.024180660 0.578762570 H18 H -0.080342610 0.788341670 0.524017250 H19 H 0.811532920 0.568107990 0.751330400 H20 H 0.108177450 0.863598940 0.826786210 H21 H 1.115784060 0.487966060 0.818980270 H22 H 1.084187010 0.586956610 1.000934630 H23 H 1.281802260 0.475819370 0.921237460 H24 H 0.713643520 0.711658320 0.975982760 #END data_-197.137_quin_opt_19_5252 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 27.3629 _cell_length_b 5.3014 _cell_length_c 11.2834 _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 0.355822240 0.457773610 0.946096930 C2 C 0.282033580 0.701203560 0.882443790 C3 C 0.349908790 0.302128590 0.844794460 C4 C 0.394302770 0.412890680 1.024251300 C5 C 0.278160410 0.539254610 0.783238270 C6 C 0.321505930 0.668352180 0.969984170 C7 C 0.240047140 0.574958010 0.700923370 C8 C 0.210195410 0.930196090 0.815913120 C9 C 0.206675240 0.768087060 0.717590110 C10 C 0.247569340 0.895612780 0.896929340 C11 C 0.421277380 0.060615360 0.902766140 C12 C 0.495066030 -0.182814750 0.966419320 C13 C 0.427190820 0.216260220 1.004068650 C14 C 0.382796890 0.105498240 0.824611750 C15 C 0.498939200 -0.020865800 1.065624840 C16 C 0.455593720 -0.149963260 0.878878880 C17 C 0.537052440 -0.056569150 1.147939750 C18 C 0.566904160 -0.411807390 1.032950040 C19 C 0.570424330 -0.249698360 1.131273050 C20 C 0.529530240 -0.377224080 0.951933820 N1 N 0.311606880 0.347785000 0.767623890 N2 N 0.465492770 0.170603760 1.081239200 O1 O 0.326076070 0.805486540 1.057505930 O2 O 0.451023530 -0.287097890 0.791357210 H1 H 0.308177370 0.234930670 0.696074130 H2 H 0.397495640 0.536390720 1.100668280 H3 H 0.237129890 0.450333700 0.624753100 H4 H 0.183776910 1.080703200 0.827826460 H5 H 0.177459930 0.793886060 0.653567960 H6 H 0.251655760 1.016132000 0.974006820 H7 H 0.468922250 0.283458310 1.152788930 H8 H 0.379604020 -0.018001800 0.748194770 H9 H 0.539969710 0.068054940 1.224110050 H10 H 0.593322660 -0.562314660 1.021036750 H11 H 0.599639670 -0.275497570 1.195295230 H12 H 0.525443850 -0.497743350 0.874856320 C21 C 0.621544250 0.957773610 0.553903070 C22 C 0.695332910 1.201203560 0.617556210 C23 C 0.627457700 0.802128590 0.655205540 C24 C 0.583063720 0.912890680 0.475748700 C25 C 0.699206070 1.039254620 0.716761730 C26 C 0.655860560 1.168352190 0.530015830 C27 C 0.737319350 1.074958010 0.799076630 C28 C 0.767171080 1.430196090 0.684086880 C29 C 0.770691250 1.268087060 0.782409890 C30 C 0.729797150 1.395612790 0.603070660 C31 C 0.556089110 0.560615370 0.597233860 C32 C 0.482300450 0.317185260 0.533580680 C33 C 0.550175670 0.716260220 0.495931350 C34 C 0.594569600 0.605498250 0.675388250 C35 C 0.478427290 0.479134200 0.434375160 C36 C 0.521772760 0.350036740 0.621121120 C37 C 0.440314050 0.443430860 0.352060250 C38 C 0.410462320 0.088192620 0.467049960 C39 C 0.406942150 0.250301650 0.368726950 C40 C 0.447836250 0.122775920 0.548066180 N3 N 0.665759610 0.847785000 0.732376110 N4 N 0.511873710 0.670603760 0.418760800 O3 O 0.651290410 1.305486540 0.442494070 O4 O 0.526342950 0.212902110 0.708642790 H13 H 0.669189120 0.734930670 0.803925870 H14 H 0.579870850 1.036390730 0.399331720 H15 H 0.740236590 0.950333710 0.875246900 H16 H 0.793589580 1.580703200 0.672173540 H17 H 0.799906560 1.293886060 0.846432040 H18 H 0.725710730 1.516132000 0.525993170 H19 H 0.508444230 0.783458310 0.347211070 H20 H 0.597762470 0.481998200 0.751805230 H21 H 0.437396770 0.568054950 0.275889950 H22 H 0.384043830 -0.062314660 0.478963250 H23 H 0.377726820 0.224502430 0.304704770 H24 H 0.451922640 0.002256650 0.625143680 #END data_-197.137_quin_opt_19_5739 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 13.7271 _cell_length_b 24.7308 _cell_length_c 4.3556 _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 0.480994510 0.929593550 -1.002069420 C2 C 0.565635690 1.001269230 -1.307165840 C3 C 0.413482530 0.969290020 -0.901750740 C4 C 0.471597890 0.876340200 -0.901512660 C5 C 0.496023970 1.038871380 -1.198632850 C6 C 0.561665400 0.944049690 -1.213308820 C7 C 0.501560850 1.093341820 -1.292076540 C8 C 0.644549320 1.072649290 -1.598629450 C9 C 0.574974030 1.109706220 -1.489331230 C10 C 0.639337970 1.019134280 -1.507251960 C11 C 0.328891920 0.901217000 -0.602549380 C12 C 0.244250740 0.829541320 -0.297452750 C13 C 0.396403910 0.861520530 -0.702867850 C14 C 0.338288480 0.954470330 -0.703106110 C15 C 0.313862470 0.791939160 -0.405985740 C16 C 0.248220960 0.886760840 -0.391309960 C17 C 0.308325650 0.737468750 -0.312542080 C18 C 0.165337200 0.758161280 -0.005988950 C19 C 0.234912480 0.721104350 -0.115287170 C20 C 0.170548550 0.811676290 -0.097366440 N1 N 0.423299510 1.022082160 -1.002474260 N2 N 0.386586870 0.808728360 -0.602144280 O1 O 0.620974530 0.910111380 -1.302856000 O2 O 0.188911920 0.920699160 -0.301762360 H1 H 0.374336340 1.049596650 -0.928520680 H2 H 0.524815420 0.847243870 -0.983751340 H3 H 0.448009770 1.122175260 -1.208442820 H4 H 0.701671770 1.086057700 -1.753065660 H5 H 0.578516230 1.151782290 -1.559892340 H6 H 0.691462970 0.989203110 -1.585846770 H7 H 0.435550090 0.781213900 -0.676098130 H8 H 0.285070940 0.983566660 -0.620867430 H9 H 0.361876680 0.708635280 -0.396175540 H10 H 0.108214760 0.744752860 0.148447490 H11 H 0.231370240 0.679028260 -0.044725790 H12 H 0.118423480 0.841607430 -0.018771590 C21 C -0.019005490 0.593241670 2.002069400 C22 C 0.065635700 0.521566000 2.307165820 C23 C -0.086517470 0.553545200 1.901750730 C24 C -0.028402110 0.646495020 1.901512630 C25 C -0.003976030 0.483963840 2.198632840 C26 C 0.061665410 0.578785530 2.213308790 C27 C 0.001560850 0.429493400 2.292076550 C28 C 0.144549330 0.450185930 2.598629430 C29 C 0.074974030 0.413129000 2.489331230 C30 C 0.139337970 0.503700950 2.507251930 C31 C -0.171108080 0.621618220 1.602549380 C32 C -0.255749260 0.693293900 1.297452740 C33 C -0.103596090 0.661314690 1.702867820 C34 C -0.161711530 0.568364890 1.703106110 C35 C -0.186137530 0.730896060 1.405985710 C36 C -0.251779040 0.636074380 1.391309950 C37 C -0.191674350 0.785366470 1.312542040 C38 C -0.334662810 0.764673940 1.005988940 C39 C -0.265087520 0.801730870 1.115287140 C40 C -0.329451460 0.711158930 1.097366430 N3 N -0.076700490 0.500753060 2.002474260 N4 N -0.113413130 0.714106860 1.602144250 O3 O 0.120974540 0.612723840 2.302855960 O4 O -0.311088080 0.602136060 1.301762370 H13 H -0.125663670 0.473238570 1.928520690 H14 H 0.024815430 0.675591350 1.983751300 H15 H -0.051990230 0.400659960 2.208442830 H16 H 0.201671780 0.436777520 2.753065640 H17 H 0.078516240 0.371052940 2.559892340 H18 H 0.191462980 0.533632110 2.585846730 H19 H -0.064449910 0.741621320 1.676098090 H20 H -0.214929060 0.539268570 1.620867450 H21 H -0.138123310 0.814199930 1.396175500 H22 H -0.391785240 0.778082360 0.851552510 H23 H -0.268629760 0.843806960 1.044725760 H24 H -0.381576530 0.681227790 1.018771590 #END data_-197.137_quin_opt_19_6924 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 21.1922 _cell_length_b 17.6699 _cell_length_c 3.9387 _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 0.373572190 0.108656220 0.330244350 C2 C 0.437853220 0.006560980 0.602243340 C3 C 0.326486380 0.053869660 0.258129050 C4 C 0.364485480 0.183687910 0.232535930 C5 C 0.389152620 -0.045247320 0.522713130 C6 C 0.432509650 0.087087840 0.508934060 C7 C 0.395508270 -0.121932090 0.614916880 C8 C 0.497991690 -0.095031900 0.862959390 C9 C 0.449292200 -0.146073810 0.782634920 C10 C 0.491908620 -0.019695190 0.772697420 C11 C 0.262414130 0.150895690 -0.007888050 C12 C 0.198133100 0.252990930 -0.279887300 C13 C 0.309499940 0.205682240 0.064226990 C14 C 0.271500800 0.075864030 0.089820370 C15 C 0.246833710 0.304799220 -0.200357090 C16 C 0.203476630 0.172464090 -0.186577770 C17 C 0.240478090 0.381483960 -0.292560840 C18 C 0.137994680 0.354583780 -0.540603600 C19 C 0.186694170 0.405625690 -0.460279140 C20 C 0.144077750 0.279247070 -0.450341630 N1 N 0.335851880 -0.020519240 0.355812120 N2 N 0.300134410 0.280071170 -0.033456080 O1 O 0.473916180 0.133902740 0.573725300 O2 O 0.162070150 0.125649170 -0.251369510 H1 H 0.301672550 -0.058462900 0.302349930 H2 H 0.401693670 0.223787840 0.292576530 H3 H 0.358039600 -0.161656170 0.553592440 H4 H 0.539868300 -0.114765980 0.994421970 H5 H 0.453674490 -0.205298720 0.852546840 H6 H 0.528296810 0.021594770 0.829537260 H7 H 0.334313780 0.318014800 0.020006360 H8 H 0.234292620 0.035764090 0.029779770 H9 H 0.277946730 0.421208070 -0.231236650 H10 H 0.096118070 0.374317860 -0.672066440 H11 H 0.182311840 0.464850630 -0.530191310 H12 H 0.107689520 0.237957140 -0.507181480 C21 C 0.539984360 0.608656220 0.169755650 C22 C 0.475703330 0.506560980 -0.102243340 C23 C 0.587070170 0.553869660 0.241870950 C24 C 0.549071070 0.683687910 0.267464070 C25 C 0.524403930 0.454752680 -0.022713130 C26 C 0.481046900 0.587087840 -0.008934060 C27 C 0.518048280 0.378067910 -0.114916880 C28 C 0.415564860 0.404968100 -0.362959390 C29 C 0.464264360 0.353926190 -0.282634920 C30 C 0.421647940 0.480304810 -0.272697420 C31 C 0.651142420 0.650895690 0.507888050 C32 C 0.715423450 0.752990930 0.779887300 C33 C 0.604056610 0.705682240 0.435773010 C34 C 0.642055750 0.575864030 0.410179630 C35 C 0.666722840 0.804799220 0.700357090 C36 C 0.710079920 0.672464090 0.686577770 C37 C 0.673078460 0.881483960 0.792560840 C38 C 0.775561880 0.854583780 1.040603600 C39 C 0.726862380 0.905625690 0.960279140 C40 C 0.769478800 0.779247070 0.950341630 N3 N 0.577704670 0.479480760 0.144187880 N4 N 0.613422150 0.780071170 0.533456080 O3 O 0.439640380 0.633902740 -0.073725300 O4 O 0.751486400 0.625649170 0.751369510 H13 H 0.611884010 0.441537100 0.197650070 H14 H 0.511862890 0.723787840 0.207423470 H15 H 0.555516960 0.338343830 -0.053592440 H16 H 0.373688250 0.385234020 -0.494421970 H17 H 0.459882060 0.294701280 -0.352546840 H18 H 0.385259740 0.521594770 -0.329537260 H19 H 0.579242770 0.818014800 0.479993640 H20 H 0.679263930 0.535764090 0.470220230 H21 H 0.635609820 0.921208070 0.731236650 H22 H 0.817438490 0.874317860 1.172066440 H23 H 0.731244710 0.964850630 1.030191310 H24 H 0.805867030 0.737957140 1.007181480 #END data_-197.136_quin_opt_19_6238 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 84.2822 _cell_length_b 21.796 _cell_length_c 5.1921 _cell_angle_alpha 90.0 _cell_angle_beta 89.4979 _cell_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 0.492853620 0.310497280 0.691258770 C2 C 0.495942720 0.387156550 1.045874090 C3 C 0.509547130 0.311933070 0.653803720 C4 C 0.483550550 0.272713890 0.537300120 C5 C 0.512498740 0.386494560 0.998677300 C6 C 0.485146570 0.348766780 0.892785880 C7 C 0.522546400 0.423671990 1.147970080 C8 C 0.499720850 0.461557620 1.388262090 C9 C 0.516164700 0.460558580 1.339721680 C10 C 0.489820550 0.425119310 1.241966110 C11 C 0.507159620 0.237598400 0.308784990 C12 C 0.504070520 0.160939150 -0.045830510 C13 C 0.490466120 0.236162630 0.346239860 C14 C 0.516462690 0.275381750 0.462743570 C15 C 0.487514510 0.161601140 0.001366280 C16 C 0.514866680 0.199328860 0.107257810 C17 C 0.477466840 0.124423750 -0.147926440 C18 C 0.500292390 0.086538140 -0.388218620 C19 C 0.483848550 0.087537180 -0.339678210 C20 C 0.510192700 0.122976450 -0.241922640 N1 N 0.518705260 0.349575790 0.807339450 N2 N 0.481307990 0.198519870 0.192704070 O1 O 0.470665920 0.348107780 0.928088240 O2 O 0.529347330 0.199987940 0.071955170 H1 H 0.530553560 0.349761430 0.777495010 H2 H 0.470826490 0.273004010 0.572320920 H3 H 0.535264250 0.423102660 1.111423390 H4 H 0.494889260 0.490697240 1.539138680 H5 H 0.524021300 0.489007970 1.453629850 H6 H 0.477072960 0.424470850 1.272767680 H7 H 0.469459680 0.198334250 0.222548750 H8 H 0.529186760 0.275091640 0.427722770 H9 H 0.464749000 0.124993060 -0.111379990 H10 H 0.505123990 0.057398530 -0.539095390 H11 H 0.475991950 0.059087760 -0.453586630 H12 H 0.522940280 0.123624860 -0.272724280 C21 C -0.007163470 0.706634940 0.310968770 C22 C -0.004108580 0.629965870 -0.044561170 C23 C 0.009530490 0.705118210 0.343556620 C24 C -0.016450200 0.744460930 0.467646600 C25 C 0.012448830 0.630547440 -0.002191110 C26 C -0.014888220 0.668405450 0.111681630 C27 C 0.022480480 0.593323750 -0.154420050 C28 C -0.000363600 0.555551490 -0.388064270 C29 C 0.016081780 0.556470650 -0.344317820 C30 C -0.010248210 0.592035400 -0.238875230 C31 C 0.007176180 0.779459450 0.689285000 C32 C 0.004121290 0.856128500 1.044815120 C33 C -0.009517780 0.780976160 0.656697320 C34 C 0.016462920 0.741633490 0.532607230 C35 C -0.012436120 0.855546930 1.002445050 C36 C 0.014900930 0.817688980 0.888572200 C37 C -0.022467770 0.892770570 1.154673930 C38 C 0.000376310 0.930542810 1.388318320 C39 C -0.016069070 0.929623660 1.344571870 C40 C 0.010260920 0.894058900 1.239129280 N3 N 0.018672340 0.667433580 0.187343990 N4 N -0.018659630 0.818660830 0.812910020 O3 O -0.029369530 0.669134700 0.080601180 O4 O 0.029382240 0.816959650 0.919652940 H13 H 0.030521330 0.667190440 0.213734060 H14 H -0.029175240 0.744232610 0.436335400 H15 H 0.035199420 0.593831300 -0.121581100 H16 H -0.005208600 0.526437310 -0.537537540 H17 H 0.023926130 0.527985040 -0.460521760 H18 H -0.022996350 0.592745700 -0.265960160 H19 H -0.030508620 0.818903940 0.786519700 H20 H 0.029187960 0.741861820 0.563918430 H21 H -0.035186710 0.892263050 1.121835220 H22 H 0.005221310 0.959656990 1.537791780 H23 H -0.023913420 0.958109290 1.460776060 H24 H 0.023009060 0.893348650 1.266214280 #END data_-196.658_quin_opt_15_2792 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 7.9144 _cell_length_b 11.4117 _cell_length_c 32.5565 _cell_angle_alpha 90.0 _cell_angle_beta 68.5993 _cell_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 0.334446320 1.428713540 0.657791260 C2 C 0.457076880 1.426323400 0.575268240 C3 C 0.240349660 1.323242290 0.657229110 C4 C 0.319208170 1.479178700 0.697979780 C5 C 0.359823480 1.321272150 0.576983670 C6 C 0.449246940 1.486138050 0.616050160 C7 C 0.369742690 1.265933620 0.537470750 C8 C 0.571748690 1.419029810 0.495186100 C9 C 0.474499650 1.314618740 0.497264330 C10 C 0.562263600 1.473611940 0.533924290 C11 C 0.118190550 1.321658880 0.737228260 C12 C -0.004440140 1.324049050 0.819751290 C13 C 0.212287080 1.427130160 0.737790420 C14 C 0.133428690 1.271193680 0.697039760 C15 C 0.092813260 1.429100310 0.818035850 C16 C 0.003389930 1.264234340 0.778969380 C17 C 0.082894060 1.484438870 0.857548750 C18 C -0.119112060 1.331342710 0.899833410 C19 C -0.021863020 1.435753790 0.897755190 C20 C -0.109626980 1.276760580 0.861095230 N1 N 0.256084180 1.273679200 0.617201620 N2 N 0.196552560 1.476693220 0.777817930 O1 O 0.531967660 1.577755800 0.615900440 O2 O -0.079331040 1.172616680 0.779119100 H1 H 0.188184790 1.198560710 0.617615480 H2 H 0.393419530 1.559889600 0.696924720 H3 H 0.294921760 1.185223100 0.538854570 H4 H 0.653260290 1.456165340 0.463442210 H5 H 0.481183980 1.271196850 0.467023870 H6 H 0.634987760 1.554244380 0.533860190 H7 H 0.264452080 1.551811720 0.777404040 H8 H 0.059217330 1.190482790 0.698094820 H9 H 0.157714860 1.565149390 0.856164970 H10 H -0.200623800 1.294207210 0.931577310 H11 H -0.028547500 1.479175670 0.927995690 H12 H -0.182351150 1.196128100 0.861159350 C21 C 0.216142290 0.928284970 0.737270790 C22 C 0.091240580 0.925831540 0.819793730 C23 C 0.120419250 0.822784660 0.737837150 C24 C 0.321278170 0.978857300 0.697080450 C25 C -0.000676620 0.820696430 0.818082380 C26 C 0.205719370 0.985687150 0.779009480 C27 C -0.109231450 0.765305810 0.857597430 C28 C -0.034506270 0.918566280 0.899876170 C29 C -0.125297580 0.814057240 0.897801980 C30 C 0.072240570 0.973164560 0.861135820 C31 C 0.237889510 0.821406190 0.657838510 C32 C 0.362791320 0.823859570 0.575315560 C33 C 0.333612650 0.926906450 0.657272130 C34 C 0.132753600 0.770833860 0.698028820 C35 C 0.454708530 0.928994670 0.577026900 C36 C 0.248312400 0.764004010 0.616099790 C37 C 0.563263370 0.984385300 0.537511880 C38 C 0.488538300 0.831124780 0.495233130 C39 C 0.579329610 0.935633810 0.497307320 C40 C 0.381791460 0.776526490 0.533973470 N3 N 0.016366310 0.773069800 0.777866320 N4 N 0.437665570 0.976621310 0.617242940 O3 O 0.287911990 1.077341350 0.779155570 O4 O 0.166120020 0.672349700 0.615953700 H13 H -0.050752240 0.698148720 0.777455900 H14 H 0.392338180 1.059563730 0.698132230 H15 H -0.179752340 0.684529730 0.856216750 H16 H -0.048352070 0.955738930 0.931618610 H17 H -0.209364810 0.770629910 0.928044170 H18 H 0.144667920 1.053844250 0.861196750 H19 H 0.504784030 1.051542450 0.617653400 H20 H 0.061693590 0.690127440 0.696977040 H21 H 0.633784340 1.065161330 0.538892520 H22 H 0.502384210 0.793952070 0.463490670 H23 H 0.663396920 0.979061090 0.467065080 H24 H 0.309364090 0.695846800 0.533912520 #END data_-196.058_quin_opt_62_7465 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,1/2+y,-z 4 1/2-x,-y,1/2+z _cell_length_a 13.0123 _cell_length_b 54.257 _cell_length_c 4.1027 _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 -2.384031370 0.642213190 0.065058580 C2 C -2.415866490 0.682053130 -0.224758600 C3 C -2.489799200 0.641541540 0.148806400 C4 C -2.319160470 0.623246140 0.165957900 C5 C -2.520420420 0.680290450 -0.133151250 C6 C -2.341449200 0.662889610 -0.129179850 C7 C -2.589909240 0.698882290 -0.227847090 C8 C -2.451707950 0.720661580 -0.502199060 C9 C -2.555496580 0.718730760 -0.409791260 C10 C -2.383264470 0.702440530 -0.409535240 C11 C -2.462792970 0.602871480 0.432551100 C12 C -2.430957840 0.563031530 0.722368530 C13 C -2.357025130 0.603543120 0.348803520 C14 C -2.527663880 0.621838500 0.331651790 C15 C -2.326403910 0.564794210 0.630761160 C16 C -2.505375150 0.582195030 0.626789550 C17 C -2.256915070 0.546202390 0.725456990 C18 C -2.395116360 0.524423100 0.999809200 C19 C -2.291327720 0.526353920 0.907401410 C20 C -2.463559840 0.542644150 0.907145380 N1 N -2.553724900 0.660443120 0.047861080 N2 N -2.293099440 0.584641530 0.449748850 O1 O -2.249797520 0.663780130 -0.204213930 O2 O -2.597026800 0.581304540 0.701824090 H1 H -2.628690820 0.659550870 0.109816080 H2 H -2.238761150 0.624479950 0.096686670 H3 H -2.670214580 0.697496330 -0.157229540 H4 H -2.425847050 0.736322160 -0.644750340 H5 H -2.609737400 0.732946820 -0.481486530 H6 H -2.302572930 0.703190150 -0.475372890 H7 H -2.218133520 0.585533790 0.387793600 H8 H -2.608063200 0.620604690 0.400923020 H9 H -2.176609750 0.547588330 0.654839700 H10 H -2.420977250 0.508762520 1.142360730 H11 H -2.237086910 0.512137850 0.979096930 H12 H -2.544251390 0.541894520 0.972983050 C21 C 3.384031370 0.357786810 0.434941410 C22 C 3.415866490 0.317946870 0.724758590 C23 C 3.489799200 0.358458460 0.351193590 C24 C 3.319160470 0.376753860 0.334042090 C25 C 3.520420420 0.319709550 0.633151230 C26 C 3.341449200 0.337110390 0.629179840 C27 C 3.589909240 0.301117710 0.727847070 C28 C 3.451707950 0.279338420 1.002199040 C29 C 3.555496590 0.281269240 0.909791250 C30 C 3.383264470 0.297559470 0.909535220 C31 C 3.462792970 0.397128520 0.067448890 C32 C 3.430957840 0.436968470 -0.222368530 C33 C 3.357025130 0.396456880 0.151196470 C34 C 3.527663880 0.378161500 0.168348200 C35 C 3.326403910 0.435205790 -0.130761170 C36 C 3.505375150 0.417804970 -0.126789550 C37 C 3.256915070 0.453797610 -0.225457000 C38 C 3.395116360 0.475576900 -0.499809210 C39 C 3.291327720 0.473646080 -0.407401410 C40 C 3.463559840 0.457355850 -0.407145380 N3 N 3.553724900 0.339556880 0.452138910 N4 N 3.293099440 0.415358470 0.050251140 O3 O 3.249797520 0.336219870 0.704213920 O4 O 3.597026800 0.418695460 -0.201824100 H13 H 3.628690820 0.340449130 0.390183910 H14 H 3.238761150 0.375520050 0.403313320 H15 H 3.670214580 0.302503670 0.657229520 H16 H 3.425847060 0.263677840 1.144750330 H17 H 3.609737410 0.267053180 0.981486510 H18 H 3.302572930 0.296809850 0.975372870 H19 H 3.218133520 0.414466210 0.112206390 H20 H 3.608063200 0.379395310 0.099076970 H21 H 3.176609740 0.452411670 -0.154839710 H22 H 3.420977240 0.491237480 -0.642360730 H23 H 3.237086910 0.487862150 -0.479096930 H24 H 3.544251390 0.458105480 -0.472983050 #END data_-195.856_quin_opt_19_2675 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 88.3308 _cell_length_b 7.3078 _cell_length_c 7.5306 _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 0.308409950 0.615837510 -0.469769560 C2 C 0.284943720 0.807280990 -0.461200410 C3 C 0.316495000 0.765197520 -0.395576720 C4 C 0.315979370 0.453311890 -0.508540580 C5 C 0.293652360 0.950928200 -0.387547540 C6 C 0.291956660 0.630359530 -0.506660300 C7 C 0.286654040 1.118688980 -0.345353110 C8 C 0.262554670 0.999936100 -0.449300130 C9 C 0.271318170 1.141875130 -0.376141610 C10 C 0.269392310 0.835045300 -0.490932030 C11 C 0.339539260 0.584911580 -0.401002390 C12 C 0.363005490 0.393468130 -0.409571640 C13 C 0.331454220 0.435551600 -0.475195330 C14 C 0.331969850 0.747437140 -0.362231300 C15 C 0.354296860 0.249820910 -0.483224510 C16 C 0.355992560 0.570389500 -0.364111580 C17 C 0.361295170 0.082060200 -0.525419010 C18 C 0.385394540 0.200813100 -0.421472090 C19 C 0.376631050 0.058874070 -0.494630610 C20 C 0.378556900 0.365703900 -0.379840190 N1 N 0.308904080 0.926143580 -0.357496610 N2 N 0.339045150 0.274605480 -0.513275370 O1 O 0.284749950 0.502057930 -0.571043500 O2 O 0.363199280 0.698691210 -0.299728650 H1 H 0.314881890 1.030403520 -0.304513550 H2 H 0.309368290 0.342431430 -0.565216630 H3 H 0.293363800 1.228903960 -0.288772480 H4 H 0.250549440 1.020088630 -0.472707060 H5 H 0.266043550 1.271727630 -0.343063510 H6 H 0.263068150 0.721955150 -0.547586500 H7 H 0.333067320 0.170345570 -0.566258400 H8 H 0.338580930 0.858317600 -0.305555260 H9 H 0.354585420 -0.028154820 -0.581999670 H10 H 0.397399790 0.180660600 -0.398065260 H11 H 0.381905680 -0.070978460 -0.527708740 H12 H 0.384881080 0.478793990 -0.323185650 C21 C 0.795571460 0.119158550 1.969769560 C22 C 0.819037690 0.310602030 1.961200400 C23 C 0.787486410 0.268518540 1.895576720 C24 C 0.788002040 -0.043367080 2.008540580 C25 C 0.810329050 0.454249240 1.887547530 C26 C 0.812024750 0.133680570 2.006660300 C27 C 0.817327370 0.622010010 1.845353100 C28 C 0.841426740 0.503257150 1.949300110 C29 C 0.832663240 0.645196170 1.876141590 C30 C 0.834589100 0.338366350 1.990932020 C31 C 0.764442150 0.088232600 1.901002390 C32 C 0.740975920 -0.103210850 1.909571650 C33 C 0.772527190 -0.061127370 1.975195340 C34 C 0.772011560 0.250758170 1.862231300 C35 C 0.749684550 -0.246858060 1.983224520 C36 C 0.747988850 0.073710520 1.864111590 C37 C 0.742686240 -0.414618780 2.025419020 C38 C 0.718586870 -0.295865890 1.921472110 C39 C 0.727350360 -0.437804910 1.994630630 C40 C 0.725424510 -0.130975090 1.879840200 N3 N 0.795077330 0.429464610 1.857496610 N4 N 0.764936260 -0.222073490 2.013275380 O3 O 0.819231460 0.005378980 2.071043500 O4 O 0.740782130 0.202012220 1.799728650 H13 H 0.789099520 0.533724550 1.804513540 H14 H 0.794613130 -0.154247530 2.065216630 H15 H 0.810617600 0.732224990 1.788772470 H16 H 0.853431970 0.523409680 1.972707040 H17 H 0.837937860 0.775048670 1.843063490 H18 H 0.840913260 0.225276210 2.047586490 H19 H 0.770914090 -0.326333400 2.066258410 H20 H 0.765400480 0.361638620 1.805555260 H21 H 0.749395990 -0.524833790 2.081999690 H22 H 0.706581620 -0.316018400 1.898065280 H23 H 0.722075730 -0.567657440 2.027708760 H24 H 0.719100330 -0.017885010 1.823185660 #END data_-195.856_quin_opt_19_4108 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 12.3474 _cell_length_b 27.7645 _cell_length_c 4.2102 _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 0.369906410 0.286773580 0.588774190 C2 C 0.372339240 0.208776850 0.886143610 C3 C 0.262056720 0.294033850 0.694885560 C4 C 0.419201210 0.321124380 0.395394730 C5 C 0.264738570 0.218155360 0.983608550 C6 C 0.431106070 0.242988870 0.681305070 C7 C 0.210464400 0.184812780 1.179471470 C8 C 0.369686170 0.133467950 1.179771330 C9 C 0.262707050 0.143140690 1.275284400 C10 C 0.423203910 0.166127370 0.987368850 C11 C 0.255826050 0.369954460 0.410689890 C12 C 0.253393180 0.447951190 0.113320260 C13 C 0.363675710 0.362694190 0.304578310 C14 C 0.206531250 0.335603700 0.604069360 C15 C 0.360993860 0.438572690 0.015855320 C16 C 0.194626380 0.413739210 0.318159020 C17 C 0.415268040 0.471915220 -0.180007610 C18 C 0.256046230 0.523260060 -0.180307680 C19 C 0.363025350 0.513587310 -0.275820750 C20 C 0.202528490 0.490600640 0.012094800 N1 N 0.213638610 0.259762400 0.886727680 N2 N 0.412093810 0.396965680 0.112736190 O1 O 0.524837070 0.236079530 0.591430690 O2 O 0.100895320 0.420648510 0.408032970 H1 H 0.136954530 0.265736360 0.959736030 H2 H 0.501799210 0.314157830 0.319463020 H3 H 0.127790310 0.192080470 1.254116170 H4 H 0.409588590 0.100660940 1.256679810 H5 H 0.220103470 0.117706700 1.426295100 H6 H 0.505704480 0.160112800 0.908052830 H7 H 0.488777930 0.390991680 0.039728050 H8 H 0.123933250 0.342570240 0.680001070 H9 H 0.497942080 0.464647570 -0.254652510 H10 H 0.216143770 0.556067070 -0.257216370 H11 H 0.405628880 0.539021350 -0.426831650 H12 H 0.120027910 0.496615250 0.091410820 C21 C 1.229566980 0.786773580 -0.088774190 C22 C 1.227134150 0.708776850 -0.386143610 C23 C 1.337416680 0.794033850 -0.194885550 C24 C 1.180272190 0.821124380 0.104605270 C25 C 1.334734830 0.718155350 -0.483608550 C26 C 1.168367320 0.742988870 -0.181305080 C27 C 1.389009000 0.684812780 -0.679471470 C28 C 1.229787230 0.633467950 -0.679771340 C29 C 1.336766350 0.643140690 -0.775284410 C30 C 1.176269490 0.666127370 -0.487368860 C31 C 1.343647350 0.869954460 0.089310110 C32 C 1.346080220 0.947951190 0.386679750 C33 C 1.235797690 0.862694190 0.195421690 C34 C 1.392942150 0.835603700 -0.104069350 C35 C 1.238479540 0.938572680 0.484144690 C36 C 1.404847020 0.913739200 0.181841000 C37 C 1.184205360 0.971915220 0.680007620 C38 C 1.343427170 1.023260060 0.680307700 C39 C 1.236448050 1.013587310 0.775820760 C40 C 1.396944910 0.990600640 0.487905220 N3 N 1.385834790 0.759762400 -0.386727680 N4 N 1.187379590 0.896965680 0.387263810 O3 O 1.074636330 0.736079530 -0.091430700 O4 O 1.498578080 0.920648510 0.091967040 H13 H 1.462518870 0.765736360 -0.459736020 H14 H 1.097674190 0.814157830 0.180536970 H15 H 1.471683090 0.692080470 -0.754116160 H16 H 1.189884810 0.600660940 -0.756679820 H17 H 1.379369930 0.617706690 -0.926295100 H18 H 1.093768920 0.660112800 -0.408052840 H19 H 1.110695470 0.890991680 0.460271950 H20 H 1.475540150 0.842570240 -0.180001060 H21 H 1.101531320 0.964647570 0.754652510 H22 H 1.383329630 1.056067070 0.757216390 H23 H 1.193844520 1.039021340 0.926831660 H24 H 1.479445490 0.996615240 0.408589200 #END data_-195.856_quin_opt_19_4588 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 3211.1754 _cell_length_b 11.6456 _cell_length_c 4.2563 _cell_angle_alpha 66.4169 _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 0.345691480 0.405425050 -5.965443590 C2 C 0.344913330 0.406408790 -5.994256500 C3 C 0.345692590 0.300809010 -6.056665770 C4 C 0.346067450 0.453928510 -5.908997400 C5 C 0.344935880 0.302053470 -6.084250970 C6 C 0.345294320 0.464086410 -5.929392710 C7 C 0.344566590 0.248750160 -6.144809910 C8 C 0.344158510 0.402530470 -6.026714860 C9 C 0.344184440 0.298779240 -6.116006520 C10 C 0.344520540 0.455075510 -5.966981150 C11 C 0.346447190 0.296147530 -6.032424940 C12 C 0.347225340 0.295163730 -6.003611800 C13 C 0.346446080 0.400763510 -5.941202540 C14 C 0.346071220 0.247644080 -6.088871240 C15 C 0.347202790 0.399519050 -5.913617340 C16 C 0.346844350 0.237486180 -6.068475940 C17 C 0.347572080 0.452822350 -5.853058270 C18 C 0.347980160 0.299041980 -5.971153110 C19 C 0.347954230 0.402793210 -5.881861450 C20 C 0.347618130 0.246496940 -6.030886830 N1 N 0.345318080 0.253143650 -6.112180370 N2 N 0.346820590 0.448428880 -5.885688060 O1 O 0.345287350 0.555000290 -5.850385420 O2 O 0.346851320 0.146572160 -6.147482670 H1 H 0.345326560 0.178844500 -6.177373800 H2 H 0.346052600 0.534016720 -5.839614610 H3 H 0.344584540 0.168570330 -6.213928380 H4 H 0.343856870 0.440720710 -6.005064830 H5 H 0.343901880 0.256962260 -6.163355240 H6 H 0.344515040 0.535102660 -5.897459110 H7 H 0.346812110 0.522728090 -5.820494720 H8 H 0.346086070 0.167555870 -6.158254040 H9 H 0.347554130 0.533002130 -5.783939710 H10 H 0.348281800 0.260851680 -5.992802930 H11 H 0.348236790 0.444610130 -5.834512650 H12 H 0.347623630 0.166469800 -6.100408980 C21 C 0.846447170 0.703916730 6.532158840 C22 C 0.847225330 0.704842900 6.503613020 C23 C 0.846446080 0.599296660 6.440953990 C24 C 0.846071200 0.752371530 6.588804210 C25 C 0.847202770 0.600555670 6.413325780 C26 C 0.846844330 0.762558760 6.568302930 C27 C 0.847572080 0.547231750 6.352864800 C28 C 0.847980190 0.700795090 6.471901440 C29 C 0.847954250 0.597130360 6.382237940 C30 C 0.847618140 0.753403980 6.531351870 C31 C 0.845691500 0.594510720 6.465709510 C32 C 0.844913330 0.593584590 6.494255110 C33 C 0.845692590 0.699130840 6.556914130 C34 C 0.846067460 0.546055880 6.409064250 C35 C 0.844935890 0.697871820 6.584542340 C36 C 0.845294340 0.535868650 6.429565530 C37 C 0.844566590 0.751195790 6.645003210 C38 C 0.844158470 0.597632490 6.525966360 C39 C 0.844184420 0.701297220 6.615629860 C40 C 0.844520530 0.545023600 6.466515920 N3 N 0.846820570 0.551736090 6.384999290 N4 N 0.845318100 0.746691360 6.612868950 O3 O 0.846851300 0.853461160 6.647359660 O4 O 0.845287370 0.444966370 6.350508240 H13 H 0.846812150 0.477163790 6.320977840 H14 H 0.846086040 0.832493650 6.658041850 H15 H 0.847554130 0.467105730 6.283514910 H16 H 0.848281840 0.738900830 6.493921910 H17 H 0.848236830 0.555254310 6.335149970 H18 H 0.847623640 0.833402220 6.600998080 H19 H 0.845326520 0.821263670 6.676890510 H20 H 0.846052620 0.465933760 6.339826610 H21 H 0.844584540 0.831321800 6.714352990 H22 H 0.843856820 0.559526790 6.503945660 H23 H 0.843901830 0.743173260 6.662717710 H24 H 0.844515030 0.465025320 6.396869820 #END data_-195.818_quin_opt_19_2331 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 13.9736 _cell_length_b 15.347 _cell_length_c 7.9732 _cell_angle_alpha 90.0 _cell_angle_beta 62.5966 _cell_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 0.338309980 0.712720760 0.153648110 C2 C 0.504563320 0.659048200 0.163949140 C3 C 0.350854080 0.793309800 0.228562910 C4 C 0.252037220 0.701003120 0.113529750 C5 C 0.512456090 0.740854900 0.238428420 C6 C 0.416055260 0.640562280 0.117255520 C7 C 0.597921440 0.756760110 0.281836400 C8 C 0.666476890 0.610768630 0.177314860 C9 C 0.673564330 0.692329990 0.251327670 C10 C 0.582636560 0.594928010 0.134586610 C11 C 0.190170090 0.848314390 0.221089660 C12 C 0.023916690 0.901986950 0.210788760 C13 C 0.177625930 0.767725350 0.146174990 C14 C 0.276442820 0.860032080 0.261207970 C15 C 0.016023910 0.820180250 0.136309480 C16 C 0.112424780 0.920472910 0.257482200 C17 C -0.069441400 0.804275000 0.092901540 C18 C -0.137996910 0.950266480 0.197423220 C19 C -0.145084360 0.868705110 0.123410400 C20 C -0.054156580 0.966107100 0.240151460 N1 N 0.436685820 0.804449720 0.268103680 N2 N 0.091794150 0.756585470 0.106634170 O1 O 0.406447270 0.570127660 0.052226560 O2 O 0.122032670 0.990907490 0.322511460 H1 H 0.444076280 0.862363170 0.320990220 H2 H 0.245414460 0.638337760 0.056401950 H3 H 0.603852450 0.819656390 0.339053800 H4 H 0.726333180 0.560901590 0.154178230 H5 H 0.739104370 0.705318880 0.285246920 H6 H 0.574051040 0.532982120 0.077321080 H7 H 0.084403790 0.698671980 0.053747550 H8 H 0.283065590 0.922697440 0.318335770 H9 H -0.075372510 0.741378760 0.035684220 H10 H -0.197853280 1.000133520 0.220559970 H11 H -0.210624500 0.855716270 0.089491220 H12 H -0.045571100 1.028053030 0.297416940 C21 C 0.838448020 0.570301260 0.653336650 C22 C 1.004657660 0.623953080 0.663823190 C23 C 0.850958930 0.489703730 0.728260230 C24 C 0.752150800 0.582063290 0.613302210 C25 C 1.012573540 0.542111160 0.738146200 C26 C 0.916195530 0.642450890 0.617016140 C27 C 1.098007940 0.526188310 0.781626850 C28 C 1.166438840 0.672256070 0.677626490 C29 C 1.173563910 0.590652610 0.751441070 C30 C 1.082662950 0.688097130 0.634728080 C31 C 0.690175680 0.434788730 0.721015820 C32 C 0.523966050 0.381136870 0.710529170 C33 C 0.677664780 0.515386220 0.646092130 C34 C 0.776472830 0.423026680 0.761050330 C35 C 0.516050180 0.462978790 0.636206160 C36 C 0.612428100 0.362639080 0.757336410 C37 C 0.430615850 0.478901660 0.592725440 C38 C 0.362184960 0.332833860 0.696725690 C39 C 0.355059890 0.414437320 0.622911110 C40 C 0.445960850 0.316992810 0.739624100 N3 N 0.936859140 0.478497850 0.767589720 N4 N 0.591764500 0.526592080 0.606762720 O3 O 0.906604700 0.712898370 0.552013970 O4 O 0.622019020 0.292191550 0.822338290 H13 H 0.944015270 0.420683470 0.821094730 H14 H 0.745577490 0.644722450 0.556098810 H15 H 1.103957870 0.463264420 0.838720720 H16 H 1.226240560 0.722142820 0.654702890 H17 H 1.239046220 0.577666900 0.785514070 H18 H 1.074077880 0.750061650 0.577528710 H19 H 0.584608430 0.584406520 0.553257750 H20 H 0.783046140 0.360367520 0.818253740 H21 H 0.424665850 0.541825490 0.535631540 H22 H 0.302383250 0.282947080 0.719649190 H23 H 0.289577520 0.427422980 0.588838070 H24 H 0.454545840 0.255028270 0.796823550 #END data_-195.818_quin_opt_19_7204 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 4.4142 _cell_length_b 12.2065 _cell_length_c 27.2038 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 102.6001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.900346940 0.423898590 0.384562170 C2 C 0.605679630 0.380088510 0.305862540 C3 C 0.817241070 0.529826750 0.385025550 C4 C 1.081657290 0.395517800 0.422433980 C5 C 0.531074290 0.486918010 0.308483360 C6 C 0.796402520 0.342681820 0.344198030 C7 C 0.348319150 0.520538020 0.271313340 C8 C 0.315748950 0.342506250 0.229555980 C9 C 0.242947860 0.448906620 0.232513910 C10 C 0.495232640 0.309244580 0.265987110 C11 C 1.099652540 0.576101230 0.461384010 C12 C 1.394320060 0.619911360 0.540083630 C13 C 1.182758620 0.470173120 0.460920620 C14 C 0.918342190 0.604482040 0.423512230 C15 C 1.468925400 0.513081860 0.537462820 C16 C 1.203596950 0.657318020 0.501748180 C17 C 1.651680550 0.479461840 0.574632800 C18 C 1.684250950 0.657493660 0.616390160 C19 C 1.757052050 0.551093280 0.613432230 C20 C 1.504767270 0.690755320 0.579959030 N1 N 0.637271800 0.557427830 0.347289880 N2 N 1.362727880 0.442572060 0.498656340 O1 O 0.866308800 0.250299750 0.343189190 O2 O 1.133691100 0.749700170 0.502756980 H1 H 0.580604400 0.633140240 0.348439910 H2 H 1.140026150 0.313647490 0.420657460 H3 H 0.291235790 0.602652670 0.273389500 H4 H 0.231579390 0.287276470 0.198932320 H5 H 0.102198510 0.475684550 0.204083600 H6 H 0.556971460 0.227964330 0.265166790 H7 H 1.419395080 0.366859580 0.497506270 H8 H 0.859973320 0.686352350 0.425288760 H9 H 1.708764110 0.397347250 0.572556670 H10 H 1.768420730 0.712723480 0.647013820 H11 H 1.897801610 0.524315420 0.641862570 H12 H 1.443028440 0.772035590 0.580779380 C21 C 0.599975790 1.076163490 0.461349800 C22 C 0.894613910 1.119981560 0.540051630 C23 C 0.683008450 0.970222600 0.460897400 C24 C 0.418453140 1.104501310 0.423497550 C25 C 0.969381540 1.013179670 0.537418530 C26 C 0.703971810 1.157395870 0.501706410 C27 C 1.152114530 0.979561990 0.574592340 C28 C 1.184135710 1.157505780 0.616398110 C29 C 1.257159920 1.051143480 0.613421870 C30 C 1.004818950 1.190790260 0.579948910 C31 C 0.400023780 0.923836400 0.384596400 C32 C 0.105385790 0.880018350 0.305894540 C33 C 0.316991260 1.029777300 0.385048770 C34 C 0.581546260 0.895498530 0.422448630 C35 C 0.030618160 0.986820230 0.308527640 C36 C 0.296027590 0.842603980 0.344239780 C37 C -0.152114650 1.020437960 0.271353850 C38 C -0.184135700 0.842494190 0.229548040 C39 C -0.257159920 0.948856490 0.232524290 C40 C -0.004818950 0.809209700 0.265997250 N3 N 0.863376790 0.942696750 0.498595030 N4 N 0.136622730 1.057303100 0.347351120 O3 O 0.634080560 1.249780700 0.502710500 O4 O 0.365919270 0.750219210 0.343235640 H13 H 0.919092040 0.866819560 0.497541770 H14 H 0.360245690 1.186399820 0.425255240 H15 H 1.209327450 0.897469390 0.572506260 H16 H 1.268108700 1.212706640 0.647039580 H17 H 1.397747790 1.024342350 0.641869400 H18 H 0.943030730 1.272062110 0.580771230 H19 H 0.080907530 1.133180330 0.348404430 H20 H 0.639753710 0.813600030 0.420690940 H21 H -0.209327630 1.102530520 0.273439880 H22 H -0.268108570 0.787293330 0.198906550 H23 H -0.397747840 0.975657570 0.204076710 H24 H 0.056969090 0.727937800 0.265174910 #END data_-195.818_quin_opt_19_2452 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 17.0338 _cell_length_b 22.6106 _cell_length_c 3.8769 _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 0.482382360 0.401654900 1.034842270 C2 C 0.577468820 0.475268690 1.274621230 C3 C 0.420345970 0.440266030 1.129524520 C4 C 0.465401900 0.347990530 0.874385140 C5 C 0.512999620 0.511718380 1.362538940 C6 C 0.565328780 0.417700240 1.104407830 C7 C 0.526311860 0.566550100 1.525186980 C8 C 0.666816510 0.548505590 1.511430570 C9 C 0.602298720 0.584403640 1.597781130 C10 C 0.653948950 0.494629090 1.351784040 C11 C 0.325897440 0.370317790 0.900097570 C12 C 0.230810950 0.296703970 0.660318780 C13 C 0.387933800 0.331706630 0.805415480 C14 C 0.342877860 0.423982150 1.060554520 C15 C 0.295280150 0.260254280 0.572401060 C16 C 0.242950980 0.354272440 0.830531840 C17 C 0.281967960 0.205422580 0.409753200 C18 C 0.141463270 0.223467060 0.423509780 C19 C 0.205981070 0.187569000 0.337159230 C20 C 0.154330840 0.277343550 0.583156310 N1 N 0.437659280 0.493461010 1.288853340 N2 N 0.370620450 0.278511640 0.646086490 O1 O 0.619966840 0.384723470 1.023965350 O2 O 0.188312910 0.387249170 0.910974830 H1 H 0.392596310 0.520249660 1.353306810 H2 H 0.514603060 0.319752250 0.806282780 H3 H 0.476702980 0.594496180 1.592547620 H4 H 0.726030690 0.563071590 1.569938100 H5 H 0.611862780 0.626755690 1.723102900 H6 H 0.701961620 0.465547190 1.280747790 H7 H 0.415683490 0.251723030 0.581633020 H8 H 0.293676700 0.452220430 1.128656880 H9 H 0.331576770 0.177476460 0.342392560 H10 H 0.082249070 0.208901030 0.365002420 H11 H 0.196416930 0.145216920 0.211837450 H12 H 0.106318130 0.306425450 0.654192390 C21 C 0.982382360 0.042392470 -0.034842270 C22 C 1.077468820 -0.031221320 -0.274621240 C23 C 0.920345970 0.003781330 -0.129524530 C24 C 0.965401900 0.096056840 0.125614860 C25 C 1.012999630 -0.067671020 -0.362538950 C26 C 1.065328780 0.026347120 -0.104407830 C27 C 1.026311860 -0.122502730 -0.525187000 C28 C 1.166816520 -0.104458220 -0.511430580 C29 C 1.102298720 -0.140356280 -0.597781140 C30 C 1.153948950 -0.050581730 -0.351784050 C31 C 0.825897440 0.073729580 0.099902430 C32 C 0.730810950 0.147343390 0.339681230 C33 C 0.887933810 0.112340740 0.194584520 C34 C 0.842877860 0.020065210 -0.060554520 C35 C 0.795280150 0.183793090 0.427598940 C36 C 0.742950980 0.089774930 0.169468160 C37 C 0.781967960 0.238624790 0.590246810 C38 C 0.641463280 0.220580310 0.576490230 C39 C 0.705981070 0.256478370 0.662840790 C40 C 0.654330840 0.166703820 0.416843700 N3 N 0.937659280 -0.049413640 -0.288853350 N4 N 0.870620460 0.165535730 0.353913510 O3 O 1.119966840 0.059323900 -0.023965360 O4 O 0.688312910 0.056798200 0.089025180 H13 H 0.892596310 -0.076202300 -0.353306820 H14 H 1.014603060 0.124295120 0.193717220 H15 H 0.976702980 -0.150448810 -0.592547630 H16 H 1.226030700 -0.119024230 -0.569938120 H17 H 1.111862790 -0.182708320 -0.723102920 H18 H 1.201961620 -0.021499820 -0.280747800 H19 H 0.915683490 0.192324340 0.418366980 H20 H 0.793676700 -0.008173060 -0.128656880 H21 H 0.831576770 0.266570910 0.657607450 H22 H 0.582249070 0.235146340 0.634997590 H23 H 0.696416930 0.298830440 0.788162570 H24 H 0.606318130 0.137621920 0.345807610 #END data_-195.818_quin_opt_19_826 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 13.1274 _cell_length_b 579.268 _cell_length_c 4.0264 _cell_angle_alpha 90.0 _cell_angle_beta 98.8216 _cell_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 1.016879160 0.074817100 -0.912279580 C2 C 0.963817130 0.071049810 -1.189869500 C3 C 0.923482190 0.075792060 -1.077237070 C4 C 1.086219230 0.076183360 -0.700678140 C5 C 0.872193370 0.072125920 -1.346780730 C6 C 1.041767560 0.072355260 -0.962039850 C7 C 0.798974590 0.070836400 -1.563515280 C8 C 0.907942050 0.067440280 -1.466679020 C9 C 0.817106150 0.068527120 -1.621438000 C10 C 0.980012920 0.068701730 -1.253786340 C11 C 0.971489520 0.079479770 -0.813753200 C12 C 1.024551590 0.083247070 -0.536163420 C13 C 1.064886520 0.078504810 -0.648795850 C14 C 0.902149450 0.078113510 -1.025354480 C15 C 1.116175350 0.082170950 -0.379252190 C16 C 0.946601110 0.081941610 -0.763992760 C17 C 1.189394140 0.083460470 -0.162517790 C18 C 1.080426710 0.086856590 -0.259354190 C19 C 1.171262610 0.085769750 -0.104595210 C20 C 1.008355840 0.085595140 -0.472246870 N1 N 0.855034530 0.074425060 -1.287038110 N2 N 1.133334170 0.079871810 -0.438994650 O1 O 1.122503780 0.071478950 -0.820833400 O2 O 0.865864970 0.082817930 -0.905199660 H1 H 0.789032170 0.075154780 -1.401197340 H2 H 1.156771700 0.075369310 -0.579448860 H3 H 0.728620940 0.071666210 -1.683854440 H4 H 0.921107290 0.065629550 -1.514467110 H5 H 0.760128130 0.067550030 -1.788865940 H6 H 1.051111300 0.067933450 -1.129243070 H7 H 1.199336520 0.079142090 -0.324835440 H8 H 0.831596970 0.078927560 -1.146583760 H9 H 1.259747800 0.082630660 -0.042178620 H10 H 1.067261500 0.088667320 -0.211566250 H11 H 1.228240650 0.086746850 0.062832740 H12 H 0.937257450 0.086363420 -0.596789990 C21 C 0.590234880 0.574237810 1.715836740 C22 C 0.537172850 0.578005100 1.940364800 C23 C 0.496837870 0.573262840 1.787397050 C24 C 0.659574960 0.572871540 1.573575370 C25 C 0.445549050 0.576928980 2.005652060 C26 C 0.615123300 0.576699640 1.790485620 C27 C 0.372330260 0.578218510 2.149167820 C28 C 0.481297780 0.581614630 2.161299410 C29 C 0.390461830 0.580527790 2.225222280 C30 C 0.553368660 0.580353170 2.020477620 C31 C 0.544845200 0.569575130 1.571920330 C32 C 0.597907260 0.565807840 1.347392430 C33 C 0.638242230 0.570550090 1.500360180 C34 C 0.475505100 0.570941390 1.714181520 C35 C 0.689531050 0.566883960 1.282105170 C36 C 0.519956760 0.567113300 1.497271270 C37 C 0.762749870 0.565594430 1.138589590 C38 C 0.653782380 0.562198310 1.126458160 C39 C 0.744618320 0.563285150 1.062535300 C40 C 0.581711490 0.563459770 1.267279960 N3 N 0.428390190 0.574629840 1.928750420 N4 N 0.706689900 0.569183090 1.359006640 O3 O 0.695859550 0.577575960 1.730015550 O4 O 0.439220590 0.566236980 1.557741850 H13 H 0.362387810 0.573900130 1.976907140 H14 H 0.730127460 0.573685590 1.522898730 H15 H 0.301976580 0.577388690 2.199153170 H16 H 0.494463030 0.583425360 2.222252880 H17 H 0.333483800 0.581504880 2.335672180 H18 H 0.624467060 0.581121450 1.967032880 H19 H 0.772692270 0.569912810 1.310849920 H20 H 0.404952600 0.570127340 1.764858160 H21 H 0.833103550 0.566424240 1.088604240 H22 H 0.640617150 0.560387580 1.065504860 H23 H 0.801596360 0.562308060 0.952085390 H24 H 0.510613070 0.562691490 1.320724520 #END data_-195.693_quin_opt_20_5489 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 27.4258 _cell_length_b 10.8934 _cell_length_c 10.2895 _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 0.049568740 0.286992470 0.855856600 C2 C 0.046110440 0.362948540 1.085108820 C3 C 0.101209580 0.288644430 0.864189130 C4 C 0.027083710 0.249412550 0.741065780 C5 C 0.097687340 0.362553480 1.087073460 C6 C 0.019095380 0.324786960 0.968048430 C7 C 0.122583950 0.399511780 1.200319290 C8 C 0.045168750 0.436626020 1.307928400 C9 C 0.096455970 0.435903930 1.308840150 C10 C 0.020607980 0.400421690 1.196870820 C11 C 0.106437110 0.214917650 0.642244530 C12 C 0.109895420 0.138961640 0.412992240 C13 C 0.054796280 0.213265750 0.633911940 C14 C 0.128922150 0.252497500 0.757035290 C15 C 0.058318520 0.139356700 0.411027610 C16 C 0.136910480 0.177123100 0.530052650 C17 C 0.033421900 0.102398460 0.297781840 C18 C 0.110837110 0.065284290 0.190172660 C19 C 0.059549880 0.066006390 0.189260910 C20 C 0.135397880 0.101488620 0.301230240 N1 N 0.123272860 0.326108640 0.978460700 N2 N 0.032733010 0.175801480 0.519640300 O1 O -0.025801200 0.323928080 0.962585360 O2 O 0.181807070 0.177982160 0.535515630 H1 H 0.160044070 0.326331990 0.982203700 H2 H -0.012510930 0.249538990 0.738804590 H3 H 0.162214290 0.399148770 1.201645500 H4 H 0.025181920 0.465386430 1.393687020 H5 H 0.116025520 0.464168170 1.395590340 H6 H -0.018905300 0.399589340 1.191879730 H7 H -0.004038220 0.175578130 0.515897430 H8 H 0.168516790 0.252371060 0.759296480 H9 H -0.006208430 0.102761480 0.296455500 H10 H 0.130823940 0.036523940 0.104413970 H11 H 0.039980350 0.037742130 0.102510590 H12 H 0.174911160 0.102320910 0.306221270 C21 C 0.350754730 0.786992470 0.644143400 C22 C 0.354213030 0.862948540 0.414891180 C23 C 0.299113890 0.788644430 0.635810870 C24 C 0.373239750 0.749412550 0.758934220 C25 C 0.302636130 0.862553480 0.412926540 C26 C 0.381228080 0.824786950 0.531951580 C27 C 0.277739520 0.899511780 0.299680710 C28 C 0.355154720 0.936626020 0.192071600 C29 C 0.303867490 0.935903920 0.191159850 C30 C 0.379715490 0.900421690 0.303129180 C31 C 0.293886350 0.714917650 0.857755470 C32 C 0.290428050 0.638961640 1.087007760 C33 C 0.345527190 0.713265750 0.866088060 C34 C 0.271401320 0.752497500 0.742964710 C35 C 0.342004950 0.639356700 1.088972390 C36 C 0.263412990 0.677123090 0.969947350 C37 C 0.366901560 0.602398460 1.202218160 C38 C 0.289486360 0.565284290 1.309827340 C39 C 0.340773580 0.566006380 1.310739090 C40 C 0.264925590 0.601488620 1.198769760 N3 N 0.277050610 0.826108640 0.521539300 N4 N 0.367590460 0.675801470 0.980359700 O3 O 0.426124670 0.823928080 0.537414640 O4 O 0.218516400 0.677982160 0.964484370 H13 H 0.240279390 0.826331990 0.517796300 H14 H 0.412834390 0.749538990 0.761195410 H15 H 0.238109180 0.899148760 0.298354500 H16 H 0.375141550 0.965386430 0.106312980 H17 H 0.284297950 0.964168170 0.104409660 H18 H 0.419228760 0.899589340 0.308120270 H19 H 0.404361690 0.675578130 0.984102570 H20 H 0.231806680 0.752371060 0.740703520 H21 H 0.406531890 0.602761480 1.203544510 H22 H 0.269499520 0.536523940 1.395586030 H23 H 0.360343110 0.537742130 1.397489410 H24 H 0.225412300 0.602320900 1.193778730 #END data_-195.693_quin_opt_20_25851 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 46.5767 _cell_length_b 6.8076 _cell_length_c 10.1761 _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 0.409756310 0.750302350 0.287877980 C2 C 0.447311840 0.750176410 0.112138200 C3 C 0.388479560 0.749983160 0.188074550 C4 C 0.401540000 0.750412920 0.419591620 C5 C 0.425065050 0.749951340 0.017489660 C6 C 0.440723910 0.750425480 0.253809420 C7 C 0.431980570 0.749738650 -0.117334300 C8 C 0.482750240 0.749895110 -0.063012060 C9 C 0.460465420 0.749695510 -0.156306030 C10 C 0.476033820 0.750160000 0.069459300 C11 C 0.351291060 0.749864720 0.354859980 C12 C 0.313735530 0.749990790 0.530599790 C13 C 0.372567800 0.750184040 0.454663430 C14 C 0.359507360 0.749754080 0.223146380 C15 C 0.335982320 0.750215860 0.625248320 C16 C 0.320323450 0.749741520 0.388928580 C17 C 0.329066820 0.750428620 0.760072240 C18 C 0.278297140 0.750272290 0.705750030 C19 C 0.300581950 0.750471890 0.799043990 C20 C 0.285013550 0.750007400 0.573278660 N1 N 0.396801200 0.749946640 0.057521980 N2 N 0.364246140 0.750220490 0.585216050 O1 O 0.459501320 0.750683350 0.339167810 O2 O 0.301546030 0.749483980 0.303570190 H1 H 0.381294500 0.749376540 -0.011746270 H2 H 0.418503910 0.750695490 0.492830590 H3 H 0.414857950 0.749567680 -0.189914530 H4 H 0.504972200 0.749880660 -0.095005990 H5 H 0.465543240 0.749474590 -0.260474880 H6 H 0.492530110 0.750363110 0.144732240 H7 H 0.379752870 0.750790530 0.654484230 H8 H 0.342543440 0.749471510 0.149907410 H9 H 0.346189410 0.750599640 0.832652530 H10 H 0.256075160 0.750286870 0.737743970 H11 H 0.295504100 0.750692870 0.903212900 H12 H 0.268517240 0.749804220 0.498005770 C21 C 0.098209260 0.250302350 0.212122020 C22 C 0.060653740 0.250176410 0.387861800 C23 C 0.119486010 0.249983160 0.311925450 C24 C 0.106425570 0.250412920 0.080408380 C25 C 0.082900530 0.249951340 0.482510340 C26 C 0.067241670 0.250425480 0.246190580 C27 C 0.075985010 0.249738660 0.617334300 C28 C 0.025215340 0.249895120 0.563012060 C29 C 0.047500150 0.249695520 0.656306030 C30 C 0.031931750 0.250160010 0.430540700 C31 C 0.156674510 0.249864720 0.145140020 C32 C 0.194230050 0.249990780 -0.030599780 C33 C 0.135397770 0.250184030 0.045336570 C34 C 0.148458220 0.249754080 0.276853620 C35 C 0.171983260 0.250215850 -0.125248320 C36 C 0.187642120 0.249741510 0.111071420 C37 C 0.178898760 0.250428600 -0.260072240 C38 C 0.229668440 0.250272280 -0.205750020 C39 C 0.207383620 0.250471870 -0.299043990 C40 C 0.222952020 0.250007390 -0.073278650 N3 N 0.111164370 0.249946640 0.442478020 N4 N 0.143719430 0.250220480 -0.085216040 O3 O 0.048464250 0.250683350 0.160832190 O4 O 0.206419540 0.249483980 0.196429810 H13 H 0.126671070 0.249376550 0.511746270 H14 H 0.089461660 0.250695480 0.007169410 H15 H 0.093107620 0.249567690 0.689914530 H16 H 0.002993370 0.249880670 0.595005990 H17 H 0.042422330 0.249474600 0.760474880 H18 H 0.015435460 0.250363120 0.355267760 H19 H 0.128212700 0.250790520 -0.154484230 H20 H 0.165422130 0.249471510 0.350092590 H21 H 0.161776170 0.250599630 -0.332652530 H22 H 0.251890410 0.250286850 -0.237743970 H23 H 0.212461470 0.250692860 -0.403212900 H24 H 0.239448330 0.249804210 0.001994240 #END data_-195.593_quin_opt_14_6951 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 13.5312 _cell_length_b 4.4733 _cell_length_c 28.6064 _cell_angle_alpha 90.0 _cell_angle_beta 125.0477 _cell_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 0.234569650 1.068061240 0.406494560 C2 C 0.097541400 0.759201250 0.419262580 C3 C 0.131682270 1.169737430 0.353640020 C4 C 0.348991100 1.170041880 0.425056590 C5 C -0.001243930 0.868977210 0.366206950 C6 C 0.221943630 0.854125660 0.442385600 C7 C -0.119252220 0.774415520 0.345110070 C8 C -0.040207240 0.464494480 0.429198300 C9 C -0.137787080 0.574989000 0.376395860 C10 C 0.075791290 0.556831530 0.450030170 C11 C 0.260805210 1.473184380 0.339371870 C12 C 0.397833480 1.782044280 0.326603830 C13 C 0.363692620 1.371508110 0.392226380 C14 C 0.146383780 1.371203940 0.320809840 C15 C 0.496618810 1.672268330 0.379659450 C16 C 0.273431260 1.687120170 0.303480830 C17 C 0.614627080 1.766829820 0.400756340 C18 C 0.535582120 2.076750770 0.316668080 C19 C 0.633161960 1.966256250 0.369470520 C20 C 0.419583580 1.984413720 0.295836220 N1 N 0.018378280 1.067415910 0.335482610 N2 N 0.476996630 1.473829830 0.410383800 O1 O 0.310279890 0.763414030 0.488411210 O2 O 0.185095010 1.777831420 0.257455170 H1 H -0.053485790 1.143194660 0.297802370 H2 H 0.425290100 1.086599540 0.465742490 H3 H -0.195041610 0.859002800 0.304335920 H4 H -0.056105990 0.308304440 0.453238310 H5 H -0.229123000 0.503717380 0.359729000 H6 H 0.153652080 0.477272130 0.490532750 H7 H 0.548860650 1.398050960 0.448064060 H8 H 0.070084790 1.454646280 0.280123940 H9 H 0.690416510 1.682242650 0.441530460 H10 H 0.551480880 2.232940720 0.292628050 H11 H 0.724497920 2.037527990 0.386137350 H12 H 0.341722820 2.063973320 0.255333630 #END data_-195.068_quin_opt_33_2698 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 19.1745 _cell_length_b 11.6909 _cell_length_c 7.926 _cell_angle_alpha 90.0 _cell_angle_beta 114.4162 _cell_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 0.995002360 0.082965670 0.601571460 C2 C 1.070500130 -0.014689050 0.450778550 C3 C 0.984425400 0.176833910 0.479914350 C4 C 0.963391180 0.086275340 0.731376420 C5 C 1.057902980 0.081604430 0.333712000 C6 C 1.039359680 -0.018985060 0.592372080 C7 C 1.088355550 0.083433660 0.199521060 C8 C 1.143199410 -0.105072560 0.298717630 C9 C 1.130343330 -0.008902050 0.183040400 C10 C 1.113394740 -0.107131230 0.430668100 C11 C 0.910759320 0.274877430 0.621572960 C12 C 0.835261580 0.372532210 0.772365960 C13 C 0.921336310 0.181009250 0.743230170 C14 C 0.942370460 0.271567790 0.491767990 C15 C 0.847858730 0.276238730 0.889432510 C16 C 0.866401950 0.376828190 0.630772320 C17 C 0.817406210 0.274409460 1.023623460 C18 C 0.762562370 0.462915750 0.924426990 C19 C 0.775418460 0.366745230 1.040104220 C20 C 0.792367040 0.464974420 0.792476520 N1 N 1.016004480 0.172947970 0.351449090 N2 N 0.889757180 0.184895230 0.871695410 O1 O 1.049127620 -0.101305220 0.696900080 O2 O 0.856634120 0.459148440 0.526244520 H1 H 1.007623130 0.240605250 0.266172230 H2 H 0.972860290 0.012668810 0.821819380 H3 H 1.078617290 0.157496250 0.109697870 H4 H 1.176219650 -0.176793670 0.284222110 H5 H 1.153521020 -0.006572300 0.079101820 H6 H 1.121922340 -0.179511710 0.522777840 H7 H 0.898138550 0.117237840 0.956972180 H8 H 0.932901340 0.345174320 0.401325020 H9 H 0.827144450 0.200346970 1.113446730 H10 H 0.729542170 0.534636910 0.938922600 H11 H 0.752240750 0.364415580 1.144042880 H12 H 0.783839400 0.537354930 0.700366760 C21 C -0.089240650 0.774877490 0.012608730 C22 C -0.164738440 0.872532230 -0.289179700 C23 C -0.078663690 0.681009270 -0.087894490 C24 C -0.057629460 0.771567800 0.205636050 C25 C -0.152141280 0.776238770 -0.381051960 C26 C -0.133597980 0.876828230 -0.085305260 C27 C -0.182593860 0.774409550 -0.576148040 C28 C -0.237437730 0.962915760 -0.586639140 C29 C -0.224581650 0.866745260 -0.676604240 C30 C -0.207633060 0.964974410 -0.395079340 C31 C -0.004997600 0.582965730 0.201096240 C32 C 0.070500160 0.485310930 0.502884700 C33 C -0.015574590 0.676833900 0.301599500 C34 C -0.036608740 0.586275390 0.008069010 C35 C 0.057903000 0.581604400 0.594756970 C36 C 0.039359780 0.481014970 0.299010320 C37 C 0.088355530 0.583433650 0.789852960 C38 C 0.143199380 0.394927380 0.800344100 C39 C 0.130343290 0.491097880 0.890309200 C40 C 0.113394700 0.392868730 0.608784300 N3 N -0.110242780 0.684895230 -0.279517900 N4 N 0.016004550 0.672947910 0.493223000 O3 O -0.143365920 0.959148370 -0.000313120 O4 O 0.049127610 0.398694730 0.214018160 H13 H -0.101861430 0.617237950 -0.348032090 H14 H -0.067098570 0.845174330 0.277140820 H15 H -0.172855600 0.700346970 -0.646494730 H16 H -0.270457970 1.034636870 -0.667175110 H17 H -0.247759340 0.864415520 -0.826898190 H18 H -0.216160650 1.037354890 -0.320024760 H19 H 0.007623180 0.740605280 0.561737060 H20 H -0.027139630 0.512668860 -0.063435760 H21 H 0.078617290 0.657496140 0.860199770 H22 H 0.176219590 0.323206210 0.880880110 H23 H 0.153521010 0.493427520 1.040603270 H24 H 0.121922340 0.320488220 0.533729800 #END data_-195.068_quin_opt_18_2633 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 28.0621 _cell_length_b 3.9413 _cell_length_c 13.263 _cell_angle_alpha 90.0 _cell_angle_beta 103.6131 _cell_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 0.210083400 0.316720510 0.774481870 C2 C 0.129234170 0.607516170 0.712622870 C3 C 0.211443950 0.264178970 0.669352470 C4 C 0.248574310 0.200760530 0.853590100 C5 C 0.132809740 0.546981570 0.609524320 C6 C 0.168125140 0.494106530 0.801407950 C7 C 0.095079220 0.658179410 0.526091820 C8 C 0.050882470 0.887380630 0.647699610 C9 C 0.054799510 0.825854550 0.545491020 C10 C 0.087861080 0.778440050 0.729805250 C11 C 0.289916630 -0.019355770 0.725518150 C12 C 0.370765860 -0.310151690 0.787377150 C13 C 0.288556080 0.033185510 0.830647550 C14 C 0.251425750 0.096604200 0.646409930 C15 C 0.367190290 -0.249617090 0.890475700 C16 C 0.331874930 -0.196741800 0.698592070 C17 C 0.404920770 -0.360814930 0.973908200 C18 C 0.449117520 -0.590016410 0.852300410 C19 C 0.445200490 -0.528490320 0.954508990 C20 C 0.412138910 -0.481075820 0.770194760 N1 N 0.173086650 0.379916120 0.591233810 N2 N 0.326913410 -0.082551640 0.908766210 O1 O 0.166319920 0.542035690 0.892274610 O2 O 0.333680110 -0.244671470 0.607725410 H1 H 0.174892030 0.340190910 0.517053070 H2 H 0.246072770 0.246155530 0.932956150 H3 H 0.097890680 0.611434710 0.446928430 H4 H 0.019101700 1.019051080 0.661715120 H5 H 0.025948670 0.910496840 0.480592670 H6 H 0.086341300 0.820423020 0.809832900 H7 H 0.325108000 -0.042826180 0.982946950 H8 H 0.253927290 0.051209200 0.567043880 H9 H 0.402109350 -0.314070480 1.053071580 H10 H 0.480898290 -0.721687110 0.838284900 H11 H 0.474051360 -0.613132870 1.019407350 H12 H 0.413658720 -0.523058790 0.690167120 C21 C 0.709673870 2.486812170 0.185101230 C22 C 0.627012550 2.220234640 0.164073910 C23 C 0.710131310 2.550114410 0.290647460 C24 C 0.749463040 2.586018920 0.145912400 C25 C 0.629738610 2.290830860 0.269862110 C26 C 0.667294370 2.315785210 0.115703330 C27 C 0.590682750 2.196674770 0.314110660 C28 C 0.546859380 1.964363870 0.148627260 C29 C 0.549940340 2.035783110 0.253881070 C30 C 0.585140500 2.056566860 0.104927100 C31 C 0.790326160 2.810551100 0.314898780 C32 C 0.872987490 3.077128890 0.335926100 C33 C 0.789868730 2.747249110 0.209352550 C34 C 0.750537030 2.711344350 0.354087640 C35 C 0.870261420 3.006532660 0.230137900 C36 C 0.832705700 2.981578060 0.384296710 C37 C 0.909317250 3.100688760 0.185889310 C38 C 0.953140620 3.332999920 0.351372710 C39 C 0.950059660 3.261580680 0.246118910 C40 C 0.914859500 3.240796920 0.395072870 N3 N 0.670487350 2.450996950 0.328990990 N4 N 0.829512730 2.846366570 0.171009050 O3 O 0.666259670 2.258693130 0.023835960 O4 O 0.833740370 3.038670650 0.476164050 H13 H 0.671664870 2.498130720 0.404330780 H14 H 0.747620620 2.532823150 0.064730010 H15 H 0.592842970 2.251130760 0.395406420 H16 H 0.514702460 1.838181290 0.102384320 H17 H 0.520065780 1.964287860 0.288807750 H18 H 0.584300160 2.006498660 0.024089790 H19 H 0.828335170 2.799232550 0.095669230 H20 H 0.752379450 2.764540110 0.435270040 H21 H 0.907157070 3.046233020 0.104593590 H22 H 0.985297540 3.459182750 0.397615650 H23 H 0.979934260 3.333076180 0.211192260 H24 H 0.915699880 3.290865120 0.475910220 #END data_-195.068_quin_opt_33_2388 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 19.224 _cell_length_b 17.1755 _cell_length_c 4.7052 _cell_angle_alpha 90.0 _cell_angle_beta 104.1676 _cell_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 0.445072080 0.369697120 0.354485420 C2 C 0.387002130 0.463805880 0.630684180 C3 C 0.494338320 0.429035180 0.326649280 C4 C 0.450142250 0.296395810 0.234007150 C5 C 0.437697520 0.520375780 0.595201970 C6 C 0.388086670 0.384665500 0.510699570 C7 C 0.435413710 0.595604190 0.712161480 C8 C 0.333003230 0.557857510 0.897509470 C9 C 0.383655630 0.613669950 0.860958870 C10 C 0.335083270 0.483937420 0.782859810 C11 C 0.552486540 0.339908620 0.058112500 C12 C 0.610556480 0.245799860 -0.218086490 C13 C 0.503220280 0.280570570 0.085948420 C14 C 0.547416420 0.413209900 0.178590750 C15 C 0.559861090 0.189229970 -0.182604280 C16 C 0.609471990 0.324940210 -0.098101670 C17 C 0.562144850 0.114001590 -0.299563770 C18 C 0.664555310 0.151748270 -0.484911980 C19 C 0.613902920 0.095935830 -0.448361380 C20 C 0.662475280 0.225668360 -0.370262320 N1 N 0.488953440 0.501674160 0.446743860 N2 N 0.508605200 0.207931550 -0.034146180 O1 O 0.344835200 0.333833320 0.537045490 O2 O 0.652723390 0.375772430 -0.124448010 H1 H 0.524652010 0.542919600 0.424658680 H2 H 0.411373230 0.252669580 0.260236110 H3 H 0.474409910 0.638993150 0.684677100 H4 H 0.292750620 0.572852710 1.014589060 H5 H 0.382415660 0.671823830 0.950245540 H6 H 0.297068180 0.439117130 0.805852570 H7 H 0.472906610 0.166686140 -0.012060760 H8 H 0.586185430 0.456936130 0.152361790 H9 H 0.523148680 0.070612600 -0.272079630 H10 H 0.704807910 0.136753070 -0.601991790 H11 H 0.615142920 0.037781920 -0.537648280 H12 H 0.700490410 0.270488620 -0.393255090 C21 C 0.777002120 0.630302880 1.186415470 C22 C 0.835072070 0.536194120 1.578754130 C23 C 0.727735880 0.570964820 1.060046840 C24 C 0.771931950 0.703604190 1.055796860 C25 C 0.784376680 0.479624230 1.441881130 C26 C 0.833987530 0.615334500 1.456600430 C27 C 0.786660490 0.404395810 1.563408250 C28 C 0.889070960 0.442142490 1.953577200 C29 C 0.838418570 0.386330050 1.815721810 C30 C 0.886990930 0.516062580 1.834767480 C31 C 0.669587660 0.660091380 0.675213610 C32 C 0.611517720 0.754200140 0.282874760 C33 C 0.718853910 0.719429430 0.801582050 C34 C 0.674657780 0.586790100 0.805832110 C35 C 0.662213110 0.810770030 0.419747750 C36 C 0.612602210 0.675059790 0.405028540 C37 C 0.659929350 0.885998410 0.298220730 C38 C 0.557518890 0.848251730 -0.091948410 C39 C 0.608171280 0.904064170 0.045906980 C40 C 0.559598920 0.774331650 0.026861310 N3 N 0.733120760 0.498325840 1.190911170 N4 N 0.713468990 0.792068450 0.670717620 O3 O 0.877238990 0.666166680 1.569449290 O4 O 0.569350810 0.624227570 0.292179410 H13 H 0.697422190 0.457080400 1.097428850 H14 H 0.810700970 0.747330420 1.159563850 H15 H 0.747664290 0.361006850 1.457931470 H16 H 0.929323580 0.427147290 2.151162010 H17 H 0.839658540 0.328176170 1.907488410 H18 H 0.925006010 0.560882870 1.933790400 H19 H 0.749167590 0.833313860 0.764200220 H20 H 0.635888770 0.543063870 0.702065120 H21 H 0.698925520 0.929387400 0.403697220 H22 H 0.517266290 0.863246930 -0.289533420 H23 H 0.606931280 0.962218080 -0.045859910 H24 H 0.521583790 0.729511380 -0.072161710 #END data_-195.065_quin_opt_33_2944 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 25.2016 _cell_length_b 12.3106 _cell_length_c 5.1472 _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 0.984106240 0.173476980 0.466164850 C2 C 0.908326480 0.162500870 0.153352300 C3 C 0.962280970 0.271678580 0.563212290 C4 C 1.030965050 0.132819290 0.572195800 C5 C 0.888671370 0.260727570 0.258647420 C6 C 0.957624680 0.113288730 0.252791230 C7 C 0.841437200 0.305983560 0.159831200 C8 C 0.833771550 0.156401140 -0.145444820 C9 C 0.814578650 0.254102680 -0.039380270 C10 C 0.880150410 0.111758430 -0.048907860 C11 C 1.034936690 0.285820870 0.870261010 C12 C 1.110716480 0.296797030 1.183073510 C13 C 1.056761990 0.187619320 0.773213520 C14 C 0.988077900 0.326478560 0.764230250 C15 C 1.130371590 0.198570330 1.077778400 C16 C 1.061418260 0.346009120 1.083634820 C17 C 1.177605750 0.153314340 1.176594430 C18 C 1.185271430 0.302896810 1.481870400 C19 C 1.204464330 0.205195270 1.375805850 C20 C 1.138892570 0.347539510 1.385333440 N1 N 0.915757050 0.311562730 0.456905910 N2 N 1.103285920 0.147735170 0.879520090 O1 O 0.975999600 0.027872940 0.166065800 O2 O 1.043043390 0.431425010 1.170359970 H1 H 0.900928200 0.381433840 0.529336150 H2 H 1.046314670 0.057457330 0.492236870 H3 H 0.826396490 0.381462430 0.240979440 H4 H 0.812304790 0.116667510 -0.301515760 H5 H 0.778208380 0.289703340 -0.113969020 H6 H 0.896381930 0.036581220 -0.124962120 H7 H 1.118114730 0.077864010 0.807089710 H8 H 0.972728270 0.401840520 0.844189170 H9 H 1.192646500 0.077835520 1.095446330 H10 H 1.206738220 0.342630490 1.637941290 H11 H 1.240834650 0.169594660 1.450394740 H12 H 1.122661060 0.422716730 1.461387880 C21 C 0.143435140 0.826522950 -0.033835150 C22 C 0.219214890 0.837499070 -0.346647710 C23 C 0.165260400 0.728321360 0.063212290 C24 C 0.096576330 0.867180640 0.072195800 C25 C 0.238870000 0.739272370 -0.241352580 C26 C 0.169916690 0.886711200 -0.247208780 C27 C 0.286104170 0.694016370 -0.340168800 C28 C 0.293769830 0.843598800 -0.645444820 C29 C 0.312962720 0.745897260 -0.539380270 C30 C 0.247390970 0.888241500 -0.548907870 C31 C 0.092604680 0.714179060 0.370261010 C32 C 0.016824890 0.703202900 0.683073520 C33 C 0.070779380 0.812380610 0.273213520 C34 C 0.139463480 0.673521380 0.264230250 C35 C -0.002830220 0.801429600 0.577778400 C36 C 0.066123110 0.653990820 0.583634820 C37 C -0.050064370 0.846685600 0.676594430 C38 C -0.057730060 0.697103120 0.981870400 C39 C -0.076922950 0.794804660 0.875805850 C40 C -0.011351200 0.652460420 0.885333450 N3 N 0.211784320 0.688437210 -0.043094090 N4 N 0.024255450 0.852264760 0.379520090 O3 O 0.151541780 0.972126990 -0.333934210 O4 O 0.084497980 0.568574920 0.670359980 H13 H 0.226613170 0.618566090 0.029336150 H14 H 0.081226700 0.942542600 -0.007763130 H15 H 0.301144890 0.618537510 -0.259020560 H16 H 0.315236580 0.883332430 -0.801515770 H17 H 0.349333000 0.710296600 -0.613969020 H18 H 0.231159440 0.963418710 -0.624962130 H19 H 0.009426650 0.922135920 0.307089710 H20 H 0.154813100 0.598159420 0.344189180 H21 H -0.065105130 0.922164410 0.595446330 H22 H -0.079196840 0.657369440 1.137941300 H23 H -0.113293270 0.830405270 0.950394740 H24 H 0.004880320 0.577283210 0.961387890 #END data_-195.065_quin_opt_18_5927 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 7.06 _cell_length_b 25.5899 _cell_length_c 8.1227 _cell_angle_alpha 90.0 _cell_angle_beta 89.3538 _cell_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 0.773429650 0.700642250 0.448205680 C2 C 1.073926820 0.692991920 0.606687040 C3 C 0.737274070 0.647138360 0.482006730 C4 C 0.644912670 0.729379900 0.355788360 C5 C 1.029637940 0.639858150 0.635949970 C6 C 0.946668920 0.726489810 0.510168120 C7 C 1.153890710 0.608723270 0.728641600 C8 C 1.363682400 0.683079580 0.762111530 C9 C 1.318308800 0.630293340 0.790468410 C10 C 1.242004740 0.713757910 0.671101790 C11 C 0.444472520 0.652629990 0.329721210 C12 C 0.143975350 0.660280310 0.171239730 C13 C 0.480628100 0.706133860 0.295920050 C14 C 0.572989350 0.623892340 0.422138530 C15 C 0.188264220 0.713414070 0.141976800 C16 C 0.271233100 0.626782430 0.267758770 C17 C 0.064011600 0.744548960 0.049285170 C18 C -0.145780090 0.670192640 0.015815130 C19 C -0.100406490 0.722978880 -0.012541750 C20 C -0.024102430 0.639514300 0.106824870 N1 N 0.865555110 0.618854250 0.573793230 N2 N 0.352346910 0.734417970 0.204133550 O1 O 0.980398930 0.772920480 0.482037570 O2 O 0.237503240 0.580351730 0.295889100 H1 H 0.836708150 0.580890000 0.596518990 H2 H 0.678018750 0.770198110 0.332736900 H3 H 1.119623870 0.567905480 0.750997200 H4 H 1.493030820 0.699444070 0.811315090 H5 H 1.412996150 0.605935250 0.861773340 H6 H 1.271434730 0.754632120 0.646229350 H7 H 0.381194010 0.772382240 0.181407900 H8 H 0.539883270 0.583074130 0.445190000 H9 H 0.098278300 0.785366730 0.026929460 H10 H -0.275128510 0.653828130 -0.033388550 H11 H -0.195093980 0.747336950 -0.083846790 H12 H -0.053532560 0.598640100 0.131697310 C21 C 1.289131490 0.898914070 1.160602030 C22 C 1.594321670 0.904135690 1.001976910 C23 C 1.260238770 0.952785510 1.127963550 C24 C 1.154947310 0.871180090 1.252544950 C25 C 1.557142950 0.957702340 0.973877010 C26 C 1.460724240 0.871624430 1.097919980 C27 C 1.687358920 0.987871670 0.881714550 C28 C 1.888970770 0.911709940 0.846467160 C29 C 1.850643800 0.964937340 0.819267100 C30 C 1.761424960 0.881976780 0.936954730 C31 C 0.963152420 0.949663570 1.280430450 C32 C 0.657962240 0.944441970 1.439055680 C33 C 0.992045140 0.895792150 1.313069050 C34 C 1.097336450 0.977397550 1.188487530 C35 C 0.695140960 0.890875320 1.467155590 C36 C 0.791559530 0.976953210 1.343112490 C37 C 0.564925130 0.860705980 1.559318050 C38 C 0.363313280 0.936867720 1.594565550 C39 C 0.401640250 0.883640330 1.621765620 C40 C 0.490859090 0.966600890 1.504077990 N3 N 1.394117190 0.980067090 1.036642150 N4 N 0.858166580 0.868510570 1.404390450 O3 O 1.488180150 0.824855730 1.125039280 O4 O 0.764103760 1.023721940 1.315993430 H13 H 1.370394110 1.018318760 1.014744540 H14 H 1.182577560 0.830036550 1.274703890 H15 H 1.658551190 1.029023970 0.860252640 H16 H 2.017514090 0.894272970 0.796788060 H17 H 1.949967660 0.988560600 0.748378710 H18 H 1.785329130 0.840807180 0.960937190 H19 H 0.881889800 0.830258880 1.426287940 H20 H 1.069706210 1.018541090 1.166328590 H21 H 0.593732720 0.819553700 1.580780060 H22 H 0.234769960 0.954304710 1.644244770 H23 H 0.302316260 0.860017080 1.692654110 H24 H 0.466954790 1.007770490 1.480095520 #END data_-195.065_quin_opt_18_4301 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 4.2544 _cell_length_b 15.8235 _cell_length_c 1625.2765 _cell_angle_alpha 90.0 _cell_angle_beta 137.1427 _cell_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 12.927809880 0.238855750 0.994209260 C2 C 12.192887080 0.322034790 0.992765600 C3 C 12.719896740 0.179123790 0.993274540 C4 C 13.380715680 0.226577940 0.995344800 C5 C 12.005813340 0.260173550 0.991873740 C6 C 12.668880840 0.314451010 0.993993270 C7 C 11.549633220 0.269008180 0.990707190 C8 C 11.470332610 0.399967290 0.991321170 C9 C 11.287669130 0.338091150 0.990441150 C10 C 11.918123180 0.391471520 0.992467680 C11 C 13.425157790 0.096350410 0.994640050 C12 C 14.160080590 0.013171330 0.996083710 C13 C 13.633070940 0.156082330 0.995574780 C14 C 12.972252260 0.108628210 0.993504510 C15 C 14.347154330 0.075032570 0.996975570 C16 C 13.684087100 0.020755130 0.994856040 C17 C 14.803334190 0.066197960 0.998142120 C18 C 14.882634810 -0.064761200 0.997528150 C19 C 15.065298300 -0.002885070 0.998408160 C20 C 14.434844230 -0.056265430 0.996381640 N1 N 12.270052450 0.191723820 0.992149610 N2 N 14.082915510 0.143482270 0.996699700 O1 O 12.843864170 0.366998380 0.994794240 O2 O 13.509103520 -0.031792310 0.994055080 H1 H 12.129659780 0.148485780 0.991498260 H2 H 13.526618410 0.273792650 0.996034450 H3 H 11.406485340 0.221412180 0.990023110 H4 H 11.260966900 0.453755650 0.991099680 H5 H 10.936559180 0.344263060 0.989539030 H6 H 12.072757650 0.437658550 0.993173790 H7 H 14.223307890 0.186720380 0.997351050 H8 H 12.826349530 0.061413500 0.992814870 H9 H 14.946482340 0.113793890 0.998826200 H10 H 15.092000520 -0.118549620 0.997749640 H11 H 15.416408510 -0.009057040 0.999310290 H12 H 14.280210020 -0.102452480 0.995675520 C21 C -15.075057210 0.166682780 0.006609140 C22 C -14.880935720 0.248725940 0.008251110 C23 C -15.093823770 0.244052700 0.006132970 C24 C -15.159967780 0.090791680 0.006037850 C25 C -14.905203310 0.323597380 0.007730810 C26 C -14.965721960 0.165476460 0.007710600 C27 C -14.822606050 0.402357290 0.008266490 C28 C -14.693164440 0.331927290 0.009822250 C29 C -14.718219680 0.405985520 0.009297520 C30 C -14.774209970 0.254486950 0.009298320 C31 C -15.282212850 0.167299120 0.004524320 C32 C -15.476334670 0.085255960 0.002882350 C33 C -15.263446620 0.089929190 0.005000500 C34 C -15.197302180 0.243190190 0.005095620 C35 C -15.452067070 0.010384510 0.003402650 C36 C -15.391548010 0.168505420 0.003422870 C37 C -15.534664430 -0.068375380 0.002866970 C38 C -15.664106370 0.002054620 0.001311210 C39 C -15.639051140 -0.072003610 0.001835940 C40 C -15.583060840 0.079494960 0.001835150 N3 N -15.009288430 0.319148880 0.006704850 N4 N -15.347981880 0.014833000 0.004428610 O3 O -14.947872480 0.098884920 0.008137100 O4 O -15.409398240 0.235096970 0.002996360 H13 H -15.023764530 0.373369660 0.006351110 H14 H -15.142200090 0.033041060 0.006431790 H15 H -14.841410420 0.459817180 0.007865410 H16 H -14.611052550 0.335746800 0.010630140 H17 H -14.655079920 0.467027430 0.009702820 H18 H -14.758603930 0.195807810 0.009672440 H19 H -15.333505530 -0.039387760 0.004782350 H20 H -15.215069880 0.300940820 0.004701680 H21 H -15.515860310 -0.125835290 0.003268050 H22 H -15.746218600 -0.001764890 0.000503330 H23 H -15.702191140 -0.133045540 0.001430640 H24 H -15.598666800 0.138174090 0.001461020 #END data_-195.065_quin_opt_18_6818 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 30.3374 _cell_length_b 4.0374 _cell_length_c 25.7449 _cell_angle_alpha 90.0 _cell_angle_beta 151.2218 _cell_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 0.582750500 0.281726360 -0.200993930 C2 C 0.503904930 0.528174300 -0.205310450 C3 C 0.510403480 0.401705790 -0.307331240 C4 C 0.654718110 0.106221240 -0.149180420 C5 C 0.433976700 0.641115670 -0.311182030 C6 C 0.582796340 0.340624560 -0.144070710 C7 C 0.359321130 0.819933360 -0.367882540 C8 C 0.424001710 0.772653980 -0.214497090 C9 C 0.354849300 0.883846900 -0.319717580 C10 C 0.497418290 0.597073250 -0.158583390 C11 C 0.584177480 0.166759750 -0.307052430 C12 C 0.663023080 -0.079688030 -0.302735900 C13 C 0.656524540 0.046780480 -0.200715100 C14 C 0.512209870 0.342264710 -0.358865970 C15 C 0.732951310 -0.192629400 -0.196864310 C16 C 0.584131640 0.107861390 -0.363975680 C17 C 0.807606890 -0.371446930 -0.140163770 C18 C 0.742926340 -0.324167390 -0.293549200 C19 C 0.812078750 -0.435360310 -0.188328710 C20 C 0.669509770 -0.148586660 -0.349462910 N1 N 0.439202110 0.575850980 -0.358239850 N2 N 0.727725910 -0.127364870 -0.149806530 O1 O 0.645043330 0.238255760 -0.051713270 O2 O 0.521884720 0.210230670 -0.456333060 H1 H 0.388430940 0.658279380 -0.433916780 H2 H 0.708691960 0.018868060 -0.067845760 H3 H 0.305657160 0.906514630 -0.449222020 H4 H 0.419584590 0.824618630 -0.177785480 H5 H 0.296983740 1.021802810 -0.364184180 H6 H 0.552264510 0.506735970 -0.077295640 H7 H 0.778497030 -0.209793260 -0.074129580 H8 H 0.458236020 0.429617890 -0.440200630 H9 H 0.861270890 -0.458028210 -0.058824310 H10 H 0.747343500 -0.376131880 -0.330260800 H11 H 0.869944350 -0.573316230 -0.143862130 H12 H 0.614663540 -0.058249550 -0.430750680 C21 C 0.337353570 -2.903378770 1.193057020 C22 C 0.256129860 -3.195646320 1.181399390 C23 C 0.408270530 -2.822276170 1.301766450 C24 C 0.343452850 -2.799774620 1.147825370 C25 C 0.329087720 -3.106861960 1.290109510 C26 C 0.256536170 -3.097423100 1.126678190 C27 C 0.326930910 -3.204113720 1.340440640 C28 C 0.180616850 -3.475179740 1.175146930 C29 C 0.253515090 -3.385633820 1.283270080 C30 C 0.182532810 -3.380159150 1.125490930 C31 C 0.489553710 -2.535603970 1.316978510 C32 C 0.570777470 -2.243336540 1.328636170 C33 C 0.418636800 -2.616706690 1.208269110 C34 C 0.483454450 -2.639207910 1.362210170 C35 C 0.497819610 -2.332120910 1.219926050 C36 C 0.570371140 -2.341559440 1.383357350 C37 C 0.499976390 -2.234869370 1.169594910 C38 C 0.646290510 -1.963803470 1.334888660 C39 C 0.573392270 -2.053349390 1.226765510 C40 C 0.644374550 -2.058824060 1.384544650 N3 N 0.401752600 -2.926100970 1.346130140 N4 N 0.425154760 -2.512881690 1.163905430 O3 O 0.194285460 -3.170125450 1.032129270 O4 O 0.632621920 -2.268857550 1.477906330 H13 H 0.452928150 -2.865030140 1.423524670 H14 H 0.287710950 -2.867179470 1.064402240 H15 H 0.383051120 -3.135668430 1.423974450 H16 H 0.123546390 -3.617495510 1.131364730 H17 H 0.252565350 -3.459155960 1.322866390 H18 H 0.127803680 -3.443874760 1.042278570 H19 H 0.373979130 -2.573952610 1.086510850 H20 H 0.539196350 -2.571803070 1.445633300 H21 H 0.443856260 -2.303314570 1.086061150 H22 H 0.703361020 -1.821487820 1.378670890 H23 H 0.574342080 -1.979827160 1.187169250 H24 H 0.699103700 -1.995108230 1.467757030 #END data_-194.831_quin_opt_62_11560 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 13.1185 _cell_length_b 60.4497 _cell_length_c 3.6805 _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 0.583616300 0.104544850 1.159259730 C2 C 0.567189740 0.063444310 1.105814950 C3 C 0.482894340 0.105213820 1.299402040 C4 C 0.638700720 0.124115590 1.119728190 C5 C 0.467215210 0.065245790 1.246844560 C6 C 0.631242430 0.083228250 1.054091770 C7 C 0.407640260 0.046054240 1.293447370 C8 C 0.546573750 0.023602070 1.060765080 C9 C 0.447260930 0.025578910 1.201160860 C10 C 0.605267110 0.042415190 1.014566380 C11 C 0.495208890 0.145089030 1.356705510 C12 C 0.511635420 0.186189570 1.410150090 C13 C 0.595930820 0.144420070 1.216563000 C14 C 0.440124470 0.125518300 1.396237210 C15 C 0.611609950 0.184388100 1.269120480 C16 C 0.447582770 0.166405640 1.461873630 C17 C 0.671184900 0.203579640 1.222517510 C18 C 0.532251380 0.226031810 1.455199600 C19 C 0.631564190 0.224054970 1.314803820 C20 C 0.473558010 0.207218690 1.501398300 N1 N 0.428663460 0.085716270 1.337750080 N2 N 0.650161700 0.163917630 1.178215120 O1 O 0.718634350 0.082328930 0.931943050 O2 O 0.360190780 0.167304970 1.584021800 H1 H 0.357234920 0.086593330 1.438566220 H2 H 0.715502920 0.122864150 1.011413980 H3 H 0.330840530 0.047471150 1.401842750 H4 H 0.576601040 0.007448400 0.989607670 H5 H 0.400672720 0.010899830 1.238323720 H6 H 0.682203690 0.041657070 0.907141200 H7 H 0.721590270 0.163040540 1.077399010 H8 H 0.363322280 0.126769740 1.504551420 H9 H 0.747984590 0.202162750 1.114122100 H10 H 0.502224050 0.242185490 1.526356820 H11 H 0.678152380 0.238734070 1.277640930 H12 H 0.396621440 0.207976830 1.608823650 C21 C 1.342439100 0.395271860 0.297445760 C22 C 1.322671640 0.436052640 0.389003950 C23 C 1.240213220 0.394537950 0.171995960 C24 C 1.399841240 0.375886830 0.311663000 C25 C 1.221291930 0.434194680 0.261571560 C26 C 1.389199070 0.416461560 0.413867730 C27 C 1.159356340 0.453200800 0.240635670 C28 C 1.298741150 0.475582570 0.471712550 C29 C 1.198047100 0.473550880 0.344661560 C30 C 1.359754470 0.456951080 0.492705740 C31 C 1.255707700 0.354971890 0.078265610 C32 C 1.275475130 0.314191100 -0.013292400 C33 C 1.357933550 0.355705790 0.203715600 C34 C 1.198305550 0.374356900 0.064048190 C35 C 1.376854840 0.316049060 0.114140000 C36 C 1.208947730 0.333782180 -0.038156530 C37 C 1.438790430 0.297042950 0.135076060 C38 C 1.299405580 0.274661170 -0.096000630 C39 C 1.400099630 0.276692870 0.031050370 C40 C 1.238392270 0.293292660 -0.116993810 N3 N 1.183684990 0.413850480 0.158769020 N4 N 1.414461780 0.336393250 0.216942360 O3 O 1.477871480 0.417414940 0.523544880 O4 O 1.120275260 0.332828790 -0.147833140 H13 H 1.111211910 0.412932560 0.068024880 H14 H 1.477735490 0.377181970 0.409416270 H15 H 1.081479700 0.451740730 0.142656940 H16 H 1.328016390 0.491636430 0.552318060 H17 H 1.149636230 0.488087760 0.327285670 H18 H 1.437820290 0.457757210 0.589122400 H19 H 1.486934880 0.337311190 0.307686490 H20 H 1.120411310 0.373061770 -0.033705080 H21 H 1.516667040 0.298503000 0.233054810 H22 H 1.270130320 0.258607310 -0.176605950 H23 H 1.448510480 0.262155960 0.048426280 H24 H 1.160326450 0.292486530 -0.213410650 #END data_-194.803_quin_opt_4_482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 29.2498 _cell_length_b 5.2965 _cell_length_c 4.4861 _cell_angle_alpha 90.0 _cell_angle_beta 96.6145 _cell_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 0.709537890 0.422464860 0.266277180 C2 C 0.626128240 0.486621950 0.087971800 C3 C 0.709568590 0.213557210 0.068266960 C4 C 0.749883740 0.489231360 0.445063960 C5 C 0.628454020 0.276520220 -0.104410480 C6 C 0.667014790 0.571299030 0.285512630 C7 C 0.588823720 0.199639750 -0.290914010 C8 C 0.545221950 0.539209920 -0.094416380 C9 C 0.547909560 0.330043700 -0.284827870 C10 C 0.584070270 0.615157350 0.089072160 C11 C 0.790462110 0.143941560 0.233722380 C12 C 0.873871770 0.079784330 0.412027920 C13 C 0.790431420 0.352849070 0.431732760 C14 C 0.750116290 0.077175060 0.054935560 C15 C 0.871545990 0.289886060 0.604410200 C16 C 0.832985240 -0.004892610 0.214486890 C17 C 0.911176260 0.366766540 0.790913780 C18 C 0.954778030 0.027196230 0.594416310 C19 C 0.952090420 0.236362450 0.784827790 C20 C 0.915929720 -0.048751200 0.410927760 N1 N 0.669376470 0.148346820 -0.108460540 N2 N 0.830623570 0.418059460 0.608460210 O1 O 0.666344150 0.753325720 0.456160890 O2 O 0.833655870 -0.186919580 0.043838990 H1 H 0.670240550 -0.000636160 -0.247948830 H2 H 0.748356550 0.650279090 0.593481440 H3 H 0.590677080 0.038161680 -0.438580980 H4 H 0.512925380 0.639548020 -0.092029750 H5 H 0.517588400 0.269158730 -0.429589130 H6 H 0.583549780 0.775335570 0.239389270 H7 H 0.829759450 0.567042580 0.747948400 H8 H 0.751643480 -0.083872680 -0.093481920 H9 H 0.909322940 0.528244470 0.938580850 H10 H 0.987074610 -0.073142000 0.592029820 H11 H 0.982411620 0.297247280 0.929589150 H12 H 0.916450240 -0.208929420 0.260610600 #END data_-194.281_quin_opt_15_400 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 110.2727 _cell_length_b 3.8715 _cell_length_c 13.0948 _cell_angle_alpha 90.0 _cell_angle_beta 31.9734 _cell_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 0.111404330 0.180409530 1.998818080 C2 C 0.072104420 -0.064520720 2.256320530 C3 C 0.110263790 0.085967920 2.111546230 C4 C 0.130956200 0.342933650 1.821456300 C5 C 0.072047100 -0.151775220 2.361638720 C6 C 0.092010800 0.108116010 2.067371340 C7 C 0.052780770 -0.316712840 2.541972810 C8 C 0.033932780 -0.306768490 2.511329200 C9 C 0.034052320 -0.392362530 2.614870580 C10 C 0.052821370 -0.144704160 2.334228110 C11 C 0.148340620 0.319680320 1.865846240 C12 C 0.187640520 0.564610810 1.608343810 C13 C 0.149481160 0.414122170 1.753118110 C14 C 0.128788760 0.157156150 2.043207920 C15 C 0.187697850 0.651865310 1.503025630 C16 C 0.167734160 0.391973800 1.797292880 C17 C 0.206964160 0.816802970 1.322691640 C18 C 0.225812150 0.806858860 1.353335270 C19 C 0.225692610 0.892452890 1.249793890 C20 C 0.206923560 0.644794520 1.530436360 N1 N 0.090792570 -0.075196870 2.287516300 N2 N 0.168952390 0.575286920 1.577147950 O1 O 0.092698740 0.188251550 1.971406980 O2 O 0.167046210 0.311838770 1.893257380 H1 H 0.090384580 -0.140508370 2.365020500 H2 H 0.131120060 0.410886100 1.739812760 H3 H 0.052767990 -0.383554000 2.622686360 H4 H 0.019134320 -0.367611080 2.570272580 H5 H 0.019301030 -0.519606330 2.753968780 H6 H 0.053460200 -0.074008980 2.249542580 H7 H 0.169360370 0.640598220 1.499643820 H8 H 0.128624900 0.089203710 2.124851460 H9 H 0.206976960 0.883644320 1.241978010 H10 H 0.240610620 0.867701680 1.294391910 H11 H 0.240443910 1.019696880 1.110695610 H12 H 0.206284750 0.574099300 1.615121790 #END data_-194.276_quin_opt_60_21458 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 56.8261 _cell_length_b 4.0122 _cell_length_c 13.0958 _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 0.892156910 0.070608190 0.684548930 C2 C 0.930677640 -0.217022920 0.656543260 C3 C 0.891597320 0.147380660 0.578805200 C4 C 0.873776210 0.173707330 0.747556800 C5 C 0.929062590 -0.132424550 0.551906870 C6 C 0.912098720 -0.118637530 0.729069090 C7 C 0.947084930 -0.229665620 0.484250490 C8 C 0.968012290 -0.492676850 0.624419280 C9 C 0.966234070 -0.407245100 0.520531130 C10 C 0.950348940 -0.397493940 0.691065710 C11 C 0.854211690 0.428739390 0.602101270 C12 C 0.815690950 0.716370750 0.630106950 C13 C 0.854771280 0.351967170 0.707845000 C14 C 0.872592370 0.325640260 0.539093380 C15 C 0.817306000 0.631772390 0.734743340 C16 C 0.834269860 0.617985130 0.557581100 C17 C 0.799283690 0.729013440 0.802399730 C18 C 0.778356320 0.992024920 0.662230950 C19 C 0.780134540 0.906593160 0.766119090 C20 C 0.796019680 0.896842010 0.595584520 N1 N 0.909913760 0.044293310 0.516734380 N2 N 0.836454820 0.455054530 0.769915810 O1 O 0.912881770 -0.187595000 0.820729620 O2 O 0.833486830 0.686943080 0.465920590 H1 H 0.909116000 0.101244850 0.441751190 H2 H 0.874900290 0.109817570 0.828006210 H3 H 0.945813440 -0.164434860 0.403878730 H4 H 0.983122120 -0.631867600 0.651754740 H5 H 0.980015760 -0.480961170 0.467693260 H6 H 0.951005170 -0.457986370 0.771762130 H7 H 0.837252600 0.398102730 0.844899010 H8 H 0.871468290 0.389530020 0.458643980 H9 H 0.800555160 0.663782950 0.882771480 H10 H 0.763246490 1.131215920 0.634895490 H11 H 0.766352840 0.980309500 0.818956960 H12 H 0.795363420 0.957334450 0.514888080 C21 C 0.107843090 0.929391810 0.315451070 C22 C 0.069322360 1.217022920 0.343456740 C23 C 0.108402680 0.852619340 0.421194800 C24 C 0.126223790 0.826292670 0.252443200 C25 C 0.070937410 1.132424560 0.448093130 C26 C 0.087901280 1.118637530 0.270930910 C27 C 0.052915070 1.229665620 0.515749510 C28 C 0.031987710 1.492676850 0.375580720 C29 C 0.033765930 1.407245100 0.479468870 C30 C 0.049651060 1.397493940 0.308934290 C31 C 0.145788310 0.571260610 0.397898730 C32 C 0.184309050 0.283629250 0.369893050 C33 C 0.145228720 0.648032830 0.292155000 C34 C 0.127407630 0.674359740 0.460906620 C35 C 0.182694000 0.368227610 0.265256660 C36 C 0.165730140 0.382014880 0.442418900 C37 C 0.200716310 0.270986560 0.197600270 C38 C 0.221643680 0.007975080 0.337769050 C39 C 0.219865460 0.093406840 0.233880910 C40 C 0.203980320 0.103158000 0.404415480 N3 N 0.090086240 0.955706700 0.483265620 N4 N 0.163545180 0.544945470 0.230084190 O3 O 0.087118230 1.187595000 0.179270380 O4 O 0.166513170 0.313056920 0.534079410 H13 H 0.090884000 0.898755160 0.558248810 H14 H 0.125099710 0.890182430 0.171993790 H15 H 0.054186560 1.164434860 0.596121270 H16 H 0.016877880 1.631867600 0.348245260 H17 H 0.019984240 1.480961170 0.532306740 H18 H 0.048994830 1.457986370 0.228237870 H19 H 0.162747400 0.601897270 0.155100990 H20 H 0.128531710 0.610469980 0.541356020 H21 H 0.199444840 0.336217050 0.117228520 H22 H 0.236753510 -0.131215920 0.365104510 H23 H 0.233647160 0.019690500 0.181043040 H24 H 0.204636580 0.042665550 0.485111920 #END data_-194.229_quin_opt_92_9365 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 6.9431 _cell_length_b 6.9431 _cell_length_c 57.3022 _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 -0.114181130 -2.326251150 0.160892120 C2 C -0.105076990 -2.427242500 0.202783580 C3 C 0.090193020 -2.325606050 0.160864840 C4 C -0.214193370 -2.277786070 0.140634030 C5 C 0.098414610 -2.423729780 0.201604040 C6 C -0.223168670 -2.378065600 0.182255450 C7 C 0.207778150 -2.471389870 0.221501820 C8 C -0.086692930 -2.525320220 0.243416580 C9 C 0.115552750 -2.521349690 0.242055500 C10 C -0.194515090 -2.478546330 0.223911700 C11 C 0.088784650 -2.227870650 0.120235660 C12 C 0.079680530 -2.126879160 0.078344200 C13 C -0.115589480 -2.228515610 0.120262940 C14 C 0.188796920 -2.276335760 0.140493730 C15 C -0.123811080 -2.130391870 0.079523730 C16 C 0.197772220 -2.176056220 0.098872320 C17 C -0.233174640 -2.082731750 0.059625970 C18 C 0.061296460 -2.028801260 0.037711210 C19 C -0.140949220 -2.032771800 0.039072300 C20 C 0.169118620 -2.075575150 0.057216090 N1 N 0.188492200 -2.373818080 0.181046110 N2 N -0.213888630 -2.180303610 0.100081650 O1 O -0.400675270 -2.379424510 0.182602490 O2 O 0.375278830 -2.174697000 0.098525280 H1 H 0.333797150 -2.372687490 0.180602240 H2 H -0.370483610 -2.280059600 0.141410300 H3 H 0.364117640 -2.468608690 0.220562220 H4 H -0.156969170 -2.564725890 0.259641070 H5 H 0.201290840 -2.557863900 0.257278940 H6 H -0.350756240 -2.479682130 0.224182010 H7 H -0.359193640 -2.181434300 0.100525540 H8 H 0.345087160 -2.274062220 0.139717470 H9 H -0.389514080 -2.085512830 0.060565560 H10 H 0.131572710 -1.989395460 0.021486710 H11 H -0.226687260 -1.996257480 0.023848830 H12 H 0.325359800 -2.074439390 0.056945770 C21 C -2.227798850 0.911259150 0.870234010 C22 C -2.126911390 0.920432560 0.828339090 C23 C -2.228255040 1.115633690 0.870272950 C24 C -2.276489660 0.811212800 0.890481660 C25 C -2.130064160 1.123923020 0.829536320 C26 C -2.176123810 0.802306740 0.848863090 C27 C -2.082335240 1.233319720 0.809643640 C28 C -2.029197060 0.938883200 0.787693680 C29 C -2.032764930 1.141127530 0.789073940 C30 C -2.075934630 0.831028770 0.807197220 C31 C -2.326313850 1.114157180 0.910890640 C32 C -2.427201220 1.104983800 0.952785570 C33 C -2.325857560 0.909782670 0.910851710 C34 C -2.277623150 1.214203570 0.890642990 C35 C -2.424048450 0.901493340 0.951588340 C36 C -2.377988990 1.223109620 0.932261570 C37 C -2.471777260 0.792096600 0.971481010 C38 C -2.524915340 1.086533140 0.993430980 C39 C -2.521347460 0.884288820 0.992050720 C40 C -2.478177770 1.194387580 0.973927440 N3 N -2.179684700 1.213967160 0.850106740 N4 N -2.374428000 0.811449230 0.931017930 O3 O -2.174964650 0.624800270 0.848504650 O4 O -2.379147850 1.400616110 0.932620020 H13 H -2.181327900 1.359270210 0.850536020 H14 H -2.274286390 0.654923690 0.889699110 H15 H -2.084836290 1.389658280 0.810596960 H16 H -1.990052210 0.868633290 0.771458250 H17 H -1.996299650 1.226890760 0.773850850 H18 H -2.075019650 0.674787570 0.806915290 H19 H -2.372784810 0.666146120 0.930588630 H20 H -2.279826410 1.370492680 0.891425550 H21 H -2.469276200 0.635758090 0.970527710 H22 H -2.564060080 1.156783070 1.009666420 H23 H -2.557812750 0.798525640 1.007273840 H24 H -2.479092840 1.350628810 0.974209380 #END data_-194.207_quin_opt_60_18902 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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 7.1081 _cell_length_b 12.8918 _cell_length_c 32.4842 _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 0.335522100 0.227742940 0.642257510 C2 C 0.037496720 0.266121550 0.680279370 C3 C 0.374644600 0.335673470 0.641845700 C4 C 0.461454470 0.158679560 0.624072950 C5 C 0.084675880 0.372664480 0.678803890 C6 C 0.161892990 0.187294400 0.661860560 C7 C -0.036877110 0.446376670 0.696662370 C8 C -0.249723430 0.308390320 0.717171570 C9 C -0.201487650 0.414130150 0.715528690 C10 C -0.130700880 0.235808340 0.699655110 C11 C 0.665155260 0.302366440 0.605004110 C12 C 0.963180640 0.263987850 0.566982220 C13 C 0.626032760 0.194435920 0.605415890 C14 C 0.539223030 0.371429820 0.623188670 C15 C 0.916001480 0.157444910 0.568457700 C16 C 0.838784510 0.342814990 0.585401050 C17 C 1.037554320 0.083732720 0.550599220 C18 C 1.250400640 0.221719080 0.530089990 C19 C 1.202164860 0.115979250 0.531732860 C20 C 1.131378100 0.294301060 0.547606440 N1 N 0.248919410 0.403771990 0.659948640 N2 N 0.751758090 0.126337400 0.587312950 O1 O 0.125604050 0.093811410 0.662515780 O2 O 0.875073310 0.436297990 0.584745770 H1 H 0.279850020 0.480160320 0.659343540 H2 H 0.426121940 0.076748490 0.625065200 H3 H -0.000391560 0.528205260 0.695498060 H4 H -0.379186960 0.284269480 0.732054330 H5 H -0.294079770 0.471616130 0.729199670 H6 H -0.162385350 0.153496020 0.700205000 H7 H 0.720827340 0.049949060 0.587918080 H8 H 0.574555560 0.453360890 0.622196420 H9 H 1.001068920 0.001904140 0.551763490 H10 H 1.379864170 0.245839930 0.515207190 H11 H 1.294757120 0.058493280 0.518061860 H12 H 1.163062700 0.376613390 0.547056560 #END data_-194.111_quin_opt_60_17765 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 31.5054 _cell_length_b 5.7494 _cell_length_c 20.6907 _cell_angle_alpha 79.2862 _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 0.883285170 0.575847530 -0.183459010 C2 C 0.846336460 0.686442870 -0.291839950 C3 C 0.864434150 0.775942300 -0.163881680 C4 C 0.909963070 0.428667370 -0.140169410 C5 C 0.828577890 0.882929870 -0.269345030 C6 C 0.874938520 0.520965680 -0.249575520 C7 C 0.801329400 1.038341420 -0.310799350 C8 C 0.809586860 0.802986550 -0.396048160 C9 C 0.792104410 0.997826330 -0.373199470 C10 C 0.836365380 0.650071350 -0.355473320 C11 C 0.899538730 0.675811710 -0.058050110 C12 C 0.936487460 0.565216460 0.050330830 C13 C 0.918389770 0.475717030 -0.077627430 C14 C 0.872860820 0.822991820 -0.101339660 C15 C 0.954246030 0.368729460 0.027835910 C16 C 0.907885370 0.730693510 0.008066450 C17 C 0.981494530 0.213317960 0.069290180 C18 C 0.973237100 0.448672930 0.154539000 C19 C 0.990719540 0.253833140 0.131690320 C20 C 0.946458570 0.601588130 0.113964170 N1 N 0.837994760 0.921300630 -0.207136980 N2 N 0.944829160 0.330358650 -0.034372090 O1 O 0.891028970 0.347949720 -0.267421780 O2 O 0.891794980 0.903709700 0.025912670 H1 H 0.824889790 1.062327970 -0.192098840 H2 H 0.923735850 0.277507280 -0.157112150 H3 H 0.787714910 1.189219430 -0.293429820 H4 H 0.802076490 0.773490960 -0.445065000 H5 H 0.771055370 1.118719670 -0.404716340 H6 H 0.850553730 0.497683270 -0.371089050 H7 H 0.957934100 0.189331270 -0.049410280 H8 H 0.859088040 0.974151910 -0.084396920 H9 H 0.995109040 0.062439990 0.051920720 H10 H 0.980747490 0.478168600 0.203555850 H11 H 1.011768610 0.132939850 0.163207230 H12 H 0.932270220 0.753976150 0.129579940 C21 C 0.059478760 0.403190930 0.469529100 C22 C 0.124243580 0.338861890 0.540558380 C23 C 0.074860110 0.632799350 0.442674000 C24 C 0.020959700 0.326856970 0.447703640 C25 C 0.137781970 0.569575210 0.511848710 C26 C 0.083930170 0.242756720 0.520658660 C27 C 0.176469270 0.657009180 0.531810360 C28 C 0.187806040 0.287122840 0.608174660 C29 C 0.200969130 0.516771520 0.579319570 C30 C 0.149827440 0.200749210 0.588698260 C31 C 0.012642250 0.703409760 0.372770090 C32 C -0.052122590 0.767738890 0.301740830 C33 C -0.002739120 0.473801430 0.399625210 C34 C 0.051161300 0.779743750 0.394595510 C35 C -0.065660970 0.537025570 0.330450510 C36 C -0.011809160 0.863844000 0.321640490 C37 C -0.104348260 0.449591560 0.310488890 C38 C -0.115685060 0.819478010 0.234124610 C39 C -0.128848150 0.589829330 0.262979700 C40 C -0.077706460 0.905851650 0.253601010 N3 N 0.113121410 0.707381980 0.464604620 N4 N -0.041000430 0.399218830 0.377694540 O3 O 0.071068350 0.042748350 0.544537460 O4 O 0.001052610 1.063852530 0.297761770 H13 H 0.123461070 0.871208530 0.444717200 H14 H 0.010346400 0.149945590 0.469550110 H15 H 0.186819240 0.834323080 0.509695930 H16 H 0.207332370 0.179270060 0.645350280 H17 H 0.230732520 0.585958360 0.594310950 H18 H 0.138456400 0.024752440 0.609651400 H19 H -0.051340060 0.235392160 0.397582000 H20 H 0.061774600 0.956655130 0.372749040 H21 H -0.114698270 0.272277800 0.332603300 H22 H -0.135211420 0.927330890 0.196949000 H23 H -0.158611570 0.520642620 0.247988290 H24 H -0.066335430 1.081848440 0.232647820 #END data_-193.568_quin_opt_15_2798 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 128.3722 _cell_length_b 3.8889 _cell_length_c 13.2398 _cell_angle_alpha 90.0 _cell_angle_beta 26.8748 _cell_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 0.145578440 0.914608640 -0.678571110 C2 C 0.184216250 1.190847370 -0.991822350 C3 C 0.145214230 0.853062760 -0.569791940 C4 C 0.127050270 0.809907570 -0.577852530 C5 C 0.182792230 1.121734270 -0.874786890 C6 C 0.165471220 1.089582280 -0.898687240 C7 C 0.200970570 1.221384940 -0.967778080 C8 C 0.221674470 1.456174810 -1.290549380 C9 C 0.220085470 1.386185900 -1.172803400 C10 C 0.203857270 1.358579140 -1.199737600 C11 C 0.107723520 0.583325210 -0.261975610 C12 C 0.069085700 0.307086220 0.051275620 C13 C 0.108087730 0.644870830 -0.370754790 C14 C 0.126251670 0.688026280 -0.362694020 C15 C 0.070509730 0.376199320 -0.065759840 C16 C 0.087830720 0.408351570 -0.041859310 C17 C 0.052331410 0.276548650 0.027231190 C18 C 0.031627510 0.041758530 0.350002500 C19 C 0.033216500 0.111747440 0.232256510 C20 C 0.049444700 0.139354190 0.259190720 N1 N 0.163675870 0.957640570 -0.670856460 N2 N 0.089626070 0.540293030 -0.269690090 O1 O 0.166085520 1.145223280 -0.995616320 O2 O 0.087216440 0.352710050 0.055069600 H1 H 0.163017990 0.911666310 -0.590201550 H2 H 0.128026650 0.861932060 -0.666785540 H3 H 0.199845740 1.168060740 -0.877608460 H4 H 0.236759550 1.585464500 -1.451056120 H5 H 0.233988820 1.461904020 -1.242837070 H6 H 0.204365020 1.407362600 -1.284781060 H7 H 0.090283960 0.586267550 -0.350345170 H8 H 0.125275290 0.636001790 -0.273761020 H9 H 0.053456220 0.329872600 -0.062938250 H10 H 0.016542430 -0.087531420 0.510509230 H11 H 0.019313140 0.036029060 0.302290360 H12 H 0.048936940 0.090570740 0.344234340 #END data_-192.394_quin_opt_20_33176 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 26.576 _cell_length_b 3.778 _cell_length_c 29.9236 _cell_angle_alpha 92.9466 _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 0.194406650 0.346210100 0.714501010 C2 C 0.196219390 0.062452250 0.637120700 C3 C 0.141404560 0.377862090 0.710588680 C4 C 0.218321530 0.468526400 0.753777180 C5 C 0.143333610 0.101977630 0.635346830 C6 C 0.224798560 0.184025710 0.677242410 C7 C 0.116955590 -0.016609830 0.596555520 C8 C 0.195496620 -0.211577050 0.561883240 C9 C 0.142916430 -0.170965010 0.560467560 C10 C 0.221515460 -0.095323830 0.599919210 C11 C 0.137716160 0.653788930 0.785499040 C12 C 0.135903420 0.937547040 0.862879350 C13 C 0.190718240 0.622137210 0.789411380 C14 C 0.113801260 0.531472620 0.746222900 C15 C 0.188789200 0.898021670 0.864653230 C16 C 0.107324240 0.815973320 0.822757670 C17 C 0.215167230 1.016609130 0.903444500 C18 C 0.136626190 1.211576620 0.938116780 C19 C 0.189206390 1.170964580 0.939532460 C20 C 0.110607360 1.095323400 0.900080810 N1 N 0.117928040 0.255936460 0.671485530 N2 N 0.214194750 0.744062820 0.828514550 O1 O 0.270864610 0.154299490 0.680044950 O2 O 0.061258190 0.845700080 0.819955100 H1 H 0.080193980 0.280693190 0.669494670 H2 H 0.258929880 0.439254080 0.755375890 H3 H 0.076320970 0.013987660 0.595254180 H4 H 0.215335450 -0.332988550 0.533346910 H5 H 0.122197940 -0.261477790 0.530750300 H6 H 0.262058650 -0.121293760 0.602451390 H7 H 0.251928830 0.719305830 0.830505380 H8 H 0.073192910 0.560744950 0.744624190 H9 H 0.255801830 0.986011910 0.904745880 H10 H 0.116787360 1.332988380 0.966653120 H11 H 0.209924860 1.261477620 0.969249760 H12 H 0.070064150 1.121293330 0.897548660 C21 C 0.388232640 0.689501720 0.788735680 C22 C 0.386703290 0.483538810 0.866850370 C23 C 0.440520720 0.613911410 0.787087500 C24 C 0.364506710 0.824343100 0.751705950 C25 C 0.438876610 0.414012740 0.863060210 C26 C 0.358382910 0.626586160 0.829459980 C27 C 0.465023270 0.277286400 0.899342730 C28 C 0.387656080 0.279958350 0.942541080 C29 C 0.439528640 0.211814320 0.938422230 C30 C 0.361870620 0.414315910 0.906980850 C31 C 0.443890120 0.810497370 0.711264300 C32 C 0.445419480 1.016460520 0.633149610 C33 C 0.391602050 0.886087930 0.712912480 C34 C 0.467616060 0.675655930 0.748294000 C35 C 0.393246160 1.085986600 0.636939770 C36 C 0.473739860 0.873412880 0.670539970 C37 C 0.367099500 1.222712990 0.600657280 C38 C 0.444466700 1.220041280 0.557458920 C39 C 0.392594140 1.288185320 0.561577780 C40 C 0.470252160 1.085683730 0.593019160 N3 N 0.463819360 0.480207050 0.823988590 N4 N 0.368303420 1.019792230 0.676011360 O3 O 0.312937960 0.690641410 0.831494640 O4 O 0.519184830 0.809358170 0.668505330 H13 H 0.501015170 0.427883900 0.822018090 H14 H 0.324453290 0.878570290 0.754376990 H15 H 0.505110410 0.224035490 0.896368520 H16 H 0.368178320 0.227384720 0.973370050 H17 H 0.460058520 0.106340810 0.966164190 H18 H 0.321871950 0.470823270 0.908705680 H19 H 0.331107590 1.072115190 0.677981890 H20 H 0.507669480 0.621428750 0.745622960 H21 H 0.327012380 1.275964100 0.603631460 H22 H 0.463944470 1.272615170 0.526629950 H23 H 0.372064280 1.393659020 0.533835780 H24 H 0.510250840 1.029176310 0.591294290 #END data_-192.317_quin_opt_62_11619 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 12.0102 _cell_length_b 28.3653 _cell_length_c 9.1665 _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 0.892302760 0.888893600 0.849066980 C2 C 0.768043570 0.849920350 0.666237820 C3 C 0.966074780 0.900601450 0.733704390 C4 C 0.917882050 0.902292880 0.991479050 C5 C 0.845039390 0.862648310 0.556282860 C6 C 0.787967720 0.862521560 0.820037200 C7 C 0.823895330 0.850138760 0.410093900 C8 C 0.650907270 0.812689290 0.483468220 C9 C 0.728015340 0.825513150 0.374992890 C10 C 0.671431930 0.824906770 0.627133180 C11 C 1.089179080 0.938864760 0.906775920 C12 C 1.213438340 0.977837990 1.089605110 C13 C 1.015407120 0.927156890 1.022138540 C14 C 1.063599830 0.925465500 0.764363880 C15 C 1.136442520 0.965110030 1.199560070 C16 C 1.193514160 0.965236820 0.935805730 C17 C 1.157586540 0.977619550 1.345748990 C18 C 1.330574670 1.015069000 1.272374700 C19 C 1.253466600 1.002245140 1.380850030 C20 C 1.310050010 1.002851530 1.128709750 N1 N 0.940138580 0.887164160 0.592603190 N2 N 1.041343360 0.940594210 1.163239780 O1 O 0.722902500 0.852051260 0.918857950 O2 O 1.258579480 0.975707060 0.836985010 H1 H 0.993750900 0.895948790 0.512300730 H2 H 0.859182090 0.892620310 1.076505510 H3 H 0.883152410 0.859948620 0.325759270 H4 H 0.576141220 0.793390660 0.454340050 H5 H 0.712562500 0.816070060 0.261965670 H6 H 0.614259570 0.815728170 0.714258470 H7 H 0.987730940 0.931809570 1.243542170 H8 H 1.122299790 0.935138070 0.679337420 H9 H 1.098329560 0.967809700 1.430083690 H10 H 1.405340780 1.034367610 1.301502900 H11 H 1.268919540 1.011688250 1.493877320 H12 H 1.367222400 1.012030150 1.041584480 C21 C 0.067664060 0.673571430 0.656826740 C22 C -0.057839030 0.711923000 0.839456070 C23 C 0.139448140 0.660582890 0.773026590 C24 C 0.094774330 0.661072130 0.514117560 C25 C 0.017210010 0.697935360 0.950253120 C26 C -0.036199540 0.700338680 0.685289400 C27 C -0.005546880 0.709491210 1.096777630 C28 C -0.176276090 0.748491250 1.022067890 C29 C -0.101097460 0.734417960 1.131381720 C30 C -0.154163940 0.737212490 0.878072660 C31 C 0.263684600 0.622876120 0.600174360 C32 C 0.389187750 0.584524570 0.417545010 C33 C 0.191900580 0.635864680 0.483974490 C34 C 0.236574360 0.635375390 0.742883510 C35 C 0.314138710 0.598512210 0.306747960 C36 C 0.367548230 0.596108840 0.571711670 C37 C 0.336895560 0.586956390 0.160223480 C38 C 0.507624840 0.547956360 0.234933200 C39 C 0.432446220 0.562029650 0.125619370 C40 C 0.485512690 0.559235120 0.378928430 N3 N 0.112000370 0.673131920 0.914419840 N4 N 0.219348390 0.623315610 0.342581200 O3 O -0.099547240 0.711916960 0.585739240 O4 O 0.430896030 0.584530620 0.671261810 H13 H 0.164207960 0.663442660 0.995312610 H14 H 0.037574130 0.671713880 0.428447420 H15 H 0.052215460 0.698714020 1.181759450 H16 H -0.250806460 0.768011760 1.050814640 H17 H -0.117804840 0.743118480 1.244672950 H18 H -0.209823780 0.747366820 0.790305010 H19 H 0.167140690 0.633004890 0.261688500 H20 H 0.293774560 0.624733640 0.828553650 H21 H 0.279133330 0.597733570 0.075241600 H22 H 0.582155280 0.528435870 0.206186410 H23 H 0.449153700 0.553329130 0.012328070 H24 H 0.541172560 0.549080770 0.466696030 #END data_-192.049_quin_opt_62_24159 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,1/2-y,+z 4 1/2+x,+y,1/2-z _cell_length_a 13.6221 _cell_length_b 27.0808 _cell_length_c 8.4871 _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 -0.002980880 0.534009280 0.829687370 C2 C -0.015664220 0.606617030 1.010766610 C3 C 0.100634680 0.536346380 0.845191330 C4 C -0.045318980 0.497772110 0.734889260 C5 C 0.087983150 0.606958380 1.021172230 C6 C -0.067051750 0.569712260 0.913339110 C7 C 0.135207180 0.642672440 1.115202040 C8 C -0.023129040 0.677140960 1.187247780 C9 C 0.079962570 0.677155800 1.196758570 C10 C -0.069731830 0.642130300 1.094984550 C11 C 0.116689360 0.465990700 0.670312690 C12 C 0.129372710 0.393382960 0.489233350 C13 C 0.013073820 0.463653610 0.654808620 C14 C 0.159027480 0.502227830 0.765110790 C15 C 0.025725340 0.393041610 0.478827720 C16 C 0.180760250 0.430287680 0.586660930 C17 C -0.021498710 0.357327590 0.384797930 C18 C 0.136837530 0.322859080 0.312752080 C19 C 0.033745920 0.322844230 0.303241280 C20 C 0.183440320 0.357869730 0.405015300 N1 N 0.142138780 0.572437590 0.939472760 N2 N -0.028430270 0.427562370 0.560527170 O1 O -0.157179960 0.568240230 0.901279990 O2 O 0.270888470 0.431759770 0.598719850 H1 H 0.215969130 0.573330940 0.948934000 H2 H -0.124866900 0.497296200 0.726254420 H3 H 0.214851730 0.642877080 1.123051300 H4 H -0.065457230 0.704392900 1.251800920 H5 H 0.117138070 0.704498740 1.268899560 H6 H -0.149048990 0.640771420 1.084237230 H7 H -0.102260660 0.426669050 0.551066070 H8 H 0.238575400 0.502703750 0.773745630 H9 H -0.101143220 0.357122920 0.376948540 H10 H 0.179165740 0.295607140 0.248198820 H11 H -0.003429550 0.295501260 0.231100170 H12 H 0.262757500 0.359228570 0.415762610 C21 C 1.116689430 0.034009280 0.170312630 C22 C 1.129372770 0.106617030 -0.010766600 C23 C 1.013073880 0.036346380 0.154808670 C24 C 1.159027540 -0.002227890 0.265110740 C25 C 1.025725410 0.106958380 -0.021172230 C26 C 1.180760310 0.069712260 0.086660890 C27 C 0.978501370 0.142672440 -0.115202040 C28 C 1.136837590 0.177140960 -0.187247780 C29 C 1.033745990 0.177155800 -0.196758570 C30 C 1.183440380 0.142130300 -0.094984550 C31 C 0.997019200 -0.034009300 0.329687310 C32 C 0.984335850 -0.106617040 0.510766650 C33 C 1.100634740 -0.036346390 0.345191380 C34 C 0.954681070 0.002227830 0.234889210 C35 C 1.087983210 -0.106958390 0.521172280 C36 C 0.932948300 -0.069712320 0.413339070 C37 C 1.135207260 -0.142672410 0.615202070 C38 C 0.976871030 -0.177140930 0.687247920 C39 C 1.079962630 -0.177155770 0.696758720 C40 C 0.930268240 -0.142130270 0.594984700 N3 N 0.971569770 0.072437580 0.060527240 N4 N 1.142138830 -0.072437630 0.439472830 O3 O 1.270888520 0.068240230 0.098720010 O4 O 0.842820080 -0.068240230 0.401280150 H13 H 0.897739420 0.073330940 0.051066000 H14 H 1.238575450 -0.002703800 0.273745580 H15 H 0.898856830 0.142877080 -0.123051300 H16 H 1.179165790 0.204392900 -0.251800920 H17 H 0.996570480 0.204498740 -0.268899560 H18 H 1.262757540 0.140771420 -0.084237230 H19 H 1.215969210 -0.073330960 0.448933930 H20 H 0.875133160 0.002703750 0.226254370 H21 H 1.214851770 -0.142877090 0.623051460 H22 H 0.934542810 -0.204392860 0.751801180 H23 H 1.117138100 -0.204498740 0.768899830 H24 H 0.850951060 -0.140771430 0.584237390 #END data_-191.417_quin_opt_9_5972 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 15.8402 _cell_length_b 6.894 _cell_length_c 18.3484 _cell_angle_alpha 90.0 _cell_angle_beta 127.1983 _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 0.810233880 0.920736660 0.502135270 C2 C 0.735402960 1.111430400 0.567033300 C3 C 0.834695140 0.769745140 0.564696580 C4 C 0.834946400 0.899071800 0.441439050 C5 C 0.761895860 0.955682310 0.627639630 C6 C 0.758505060 1.101865490 0.500427780 C7 C 0.738905060 0.968724720 0.690642650 C8 C 0.663882520 1.289308210 0.632869880 C9 C 0.690568190 1.133629870 0.692831490 C10 C 0.686375740 1.276993160 0.570936250 C11 C 0.908032880 0.579263070 0.503966750 C12 C 0.982863880 0.388569320 0.439068760 C13 C 0.883571700 0.730254590 0.441405480 C14 C 0.883320350 0.600927810 0.564662940 C15 C 0.956370980 0.544317420 0.378462420 C16 C 0.959761700 0.398134120 0.505674210 C17 C 0.979361780 0.531275120 0.315459440 C18 C 1.054384400 0.210691630 0.373232240 C19 C 1.027698730 0.366369970 0.313270630 C20 C 1.031891180 0.223006690 0.435165870 N1 N 0.809955990 0.792330000 0.624773030 N2 N 0.908310840 0.707669610 0.381328990 O1 O 0.736663460 1.234526540 0.446565460 O2 O 0.981603460 0.265473190 0.559536630 H1 H 0.827928930 0.682894090 0.668532110 H2 H 0.814893330 1.018108690 0.394727480 H3 H 0.759320680 0.848908940 0.737156550 H4 H 0.626041060 1.417622390 0.635377020 H5 H 0.673195130 1.142069920 0.741652280 H6 H 0.667201450 1.393589730 0.523468220 H7 H 0.890337830 0.817105640 0.337569900 H8 H 0.903373420 0.481890910 0.611374500 H9 H 0.958946240 0.651090790 0.268945540 H10 H 1.092225940 0.082377450 0.370725140 H11 H 1.045071870 0.357929810 0.264449850 H12 H 1.051065470 0.106410000 0.482633870 C21 C 0.310233880 1.420736650 0.502135270 C22 C 0.235402960 1.611430400 0.567033300 C23 C 0.334695140 1.269745140 0.564696580 C24 C 0.334946400 1.399071800 0.441439050 C25 C 0.261895860 1.455682300 0.627639630 C26 C 0.258505050 1.601865490 0.500427780 C27 C 0.238905060 1.468724720 0.690642650 C28 C 0.163882520 1.789308210 0.632869880 C29 C 0.190568190 1.633629870 0.692831490 C30 C 0.186375740 1.776993150 0.570936250 C31 C 0.408032880 1.079263070 0.503966750 C32 C 0.482863880 0.888569320 0.439068760 C33 C 0.383571700 1.230254580 0.441405480 C34 C 0.383320350 1.100927800 0.564662940 C35 C 0.456370980 1.044317420 0.378462420 C36 C 0.459761700 0.898134120 0.505674210 C37 C 0.479361780 1.031275120 0.315459440 C38 C 0.554384400 0.710691630 0.373232250 C39 C 0.527698730 0.866369970 0.313270630 C40 C 0.531891180 0.723006690 0.435165880 N3 N 0.309955990 1.292329990 0.624773030 N4 N 0.408310840 1.207669610 0.381328990 O3 O 0.236663460 1.734526540 0.446565460 O4 O 0.481603460 0.765473180 0.559536630 H13 H 0.327928930 1.182894080 0.668532110 H14 H 0.314893330 1.518108690 0.394727480 H15 H 0.259320680 1.348908930 0.737156550 H16 H 0.126041060 1.917622390 0.635377020 H17 H 0.173195130 1.642069920 0.741652280 H18 H 0.167201450 1.893589730 0.523468220 H19 H 0.390337830 1.317105630 0.337569910 H20 H 0.403373420 0.981890910 0.611374500 H21 H 0.458946230 1.151090790 0.268945540 H22 H 0.592225940 0.582377450 0.370725140 H23 H 0.545071870 0.857929800 0.264449850 H24 H 0.551065470 0.606410000 0.482633870 #END data_-191.267_quin_opt_62_6535 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 12.6801 _cell_length_b 37.6426 _cell_length_c 6.4243 _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 -1.426093360 0.617226410 0.320490660 C2 C -1.376472110 0.580068050 0.012869780 C3 C -1.318425340 0.617452000 0.380693470 C4 C -1.500460680 0.635113420 0.441100490 C5 C -1.270512240 0.581304300 0.081421780 C6 C -1.460667970 0.598163650 0.130261780 C7 C -1.191592630 0.563756820 -0.033846360 C8 C -1.323290860 0.544052720 -0.282823380 C9 C -1.218184430 0.545446050 -0.213273460 C10 C -1.400984150 0.561246430 -0.169967330 C11 C -1.362614580 0.653525560 0.681036230 C12 C -1.412235840 0.690683910 0.988657240 C13 C -1.470282610 0.653299960 0.620833550 C14 C -1.288247250 0.635638580 0.560426470 C15 C -1.518195710 0.689447660 0.920105240 C16 C -1.328039960 0.672588340 0.871265170 C17 C -1.597115330 0.706995120 1.035373300 C18 C -1.465417100 0.726699200 1.284350460 C19 C -1.570523540 0.725305870 1.214800540 C20 C -1.387723810 0.709505490 1.171494400 N1 N -1.245050990 0.599622890 0.260207940 N2 N -1.543656950 0.671129090 0.741319160 O1 O -1.553833590 0.597683050 0.075563140 O2 O -1.234874360 0.673068890 0.925964010 H1 H -1.168916800 0.600201320 0.305872750 H2 H -1.581993550 0.634265810 0.389499690 H3 H -1.110221220 0.564736010 0.019069960 H4 H -1.342954350 0.529598370 -0.423697820 H5 H -1.156709490 0.532029430 -0.300901640 H6 H -1.483023350 0.560857490 -0.217872200 H7 H -1.619791140 0.670550650 0.695654130 H8 H -1.206714390 0.636486180 0.612027270 H9 H -1.678486740 0.706015930 0.982457190 H10 H -1.445753620 0.741153540 1.425225040 H11 H -1.631998480 0.738722500 1.302428930 H12 H -1.305684610 0.709894460 1.219399360 C21 C -0.657002350 0.918020420 0.180702470 C22 C -0.606141310 0.955356270 0.486792880 C23 C -0.549638900 0.917864560 0.118409330 C24 C -0.731826610 0.900014960 0.061811030 C25 C -0.500519620 0.954184610 0.416199160 C26 C -0.690775870 0.937134860 0.371313580 C27 C -0.421167300 0.971852280 0.529665540 C28 C -0.551770990 0.991547090 0.780903720 C29 C -0.447006430 0.990217150 0.709331080 C30 C -0.629887800 0.974235320 0.669820200 C31 C -0.595040450 0.881621500 -0.180525120 C32 C -0.645901500 0.844285660 -0.486615660 C33 C -0.702403910 0.881777380 -0.118232120 C34 C -0.520216180 0.899626940 -0.061633750 C35 C -0.751523190 0.845457320 -0.416021950 C36 C -0.561266920 0.862507040 -0.371136300 C37 C -0.830875510 0.827789670 -0.529488250 C38 C -0.700271830 0.808094880 -0.780726570 C39 C -0.805036390 0.809424810 -0.709153920 C40 C -0.622155020 0.825406650 -0.669643040 N3 N -0.475807720 0.935811190 0.237196680 N4 N -0.776235080 0.863830720 -0.237019540 O3 O -0.783667200 0.937556250 0.427816640 O4 O -0.468375610 0.862085700 -0.427639560 H13 H -0.399901040 0.935280720 0.190060090 H14 H -0.813104170 0.900812360 0.114984450 H15 H -0.340056720 0.970922570 0.475181750 H16 H -0.570844210 1.006045000 0.921940560 H17 H -0.385203230 1.003726460 0.795559600 H18 H -0.711686500 0.974572010 0.719314520 H19 H -0.852141760 0.864361200 -0.189882740 H20 H -0.438938620 0.898829530 -0.114807170 H21 H -0.911986090 0.828719370 -0.475004670 H22 H -0.681198620 0.793596990 -0.921763530 H23 H -0.866839590 0.795915490 -0.795382650 H24 H -0.540356320 0.825069930 -0.719137440 #END data_-191.236_quin_opt_9_3254 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 21.0635 _cell_length_b 4.4721 _cell_length_c 25.8032 _cell_angle_alpha 90.0 _cell_angle_beta 51.6013 _cell_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 0.273360800 0.202261660 0.799193380 C2 C 0.320170690 0.523042900 0.701897630 C3 C 0.206532550 0.112318590 0.802200790 C4 C 0.281998550 0.089024590 0.844838550 C5 C 0.252238020 0.424635010 0.707597630 C6 C 0.334367730 0.415748970 0.747941570 C7 C 0.240138950 0.530893120 0.662899950 C8 C 0.362489800 0.829862970 0.607621330 C9 C 0.294742530 0.730615320 0.613732180 C10 C 0.374537440 0.726024430 0.651443280 C11 C 0.158767590 -0.202261930 0.896606580 C12 C 0.111957650 -0.523043080 0.993902360 C13 C 0.225595790 -0.112318770 0.893599200 C14 C 0.150129830 -0.089025060 0.850961420 C15 C 0.179890320 -0.424635200 0.988202370 C16 C 0.097760640 -0.415749440 0.947858400 C17 C 0.191989400 -0.530893090 1.032900020 C18 C 0.069638510 -0.829862860 1.088178690 C19 C 0.137385780 -0.730615220 1.082067840 C20 C 0.057590860 -0.726024320 1.044356740 N1 N 0.198344760 0.225776560 0.756729810 N2 N 0.233783570 -0.225776950 0.939070210 O1 O 0.392799690 0.496358100 0.744572240 O2 O 0.039328610 -0.496358200 0.951227800 H1 H 0.150417260 0.158227500 0.759757320 H2 H 0.333990980 0.163699470 0.840793380 H3 H 0.187907150 0.455030630 0.667357360 H4 H 0.404761270 0.986431180 0.568852730 H5 H 0.284824940 0.810954870 0.579548890 H6 H 0.425933690 0.796682280 0.648552560 H7 H 0.281711120 -0.158227760 0.936042630 H8 H 0.098137390 -0.163699940 0.855006590 H9 H 0.244221150 -0.455030730 1.028442680 H10 H 0.027366990 -0.986430990 1.126947330 H11 H 0.147303310 -0.810954880 1.116251200 H12 H 0.006194610 -0.796682380 1.047247470 C21 C 0.773360800 0.702261660 0.799193380 C22 C 0.820170690 1.023042900 0.701897630 C23 C 0.706532550 0.612318590 0.802200790 C24 C 0.781998550 0.589024590 0.844838550 C25 C 0.752238020 0.924635010 0.707597630 C26 C 0.834367730 0.915748970 0.747941570 C27 C 0.740138950 1.030893120 0.662899950 C28 C 0.862489800 1.329862970 0.607621330 C29 C 0.794742530 1.230615330 0.613732180 C30 C 0.874537450 1.226024430 0.651443280 C31 C 0.658767590 0.297738070 0.896606570 C32 C 0.611957650 -0.023043080 0.993902360 C33 C 0.725595790 0.387681230 0.893599200 C34 C 0.650129830 0.410974940 0.850961420 C35 C 0.679890320 0.075364810 0.988202370 C36 C 0.597760640 0.084250560 0.947858400 C37 C 0.691989400 -0.030893090 1.032900020 C38 C 0.569638510 -0.329862860 1.088178690 C39 C 0.637385780 -0.230615220 1.082067840 C40 C 0.557590860 -0.226024320 1.044356740 N3 N 0.698344760 0.725776560 0.756729810 N4 N 0.733783570 0.274223050 0.939070210 O3 O 0.892799690 0.996358100 0.744572240 O4 O 0.539328610 0.003641800 0.951227800 H13 H 0.650417260 0.658227510 0.759757320 H14 H 0.833990980 0.663699470 0.840793380 H15 H 0.687907150 0.955030640 0.667357360 H16 H 0.904761270 1.486431180 0.568852730 H17 H 0.784824940 1.310954870 0.579548890 H18 H 0.925933690 1.296682280 0.648552560 H19 H 0.781711120 0.341772240 0.936042630 H20 H 0.598137390 0.336300070 0.855006580 H21 H 0.744221150 0.044969270 1.028442680 H22 H 0.527366990 -0.486430990 1.126947330 H23 H 0.647303310 -0.310954880 1.116251200 H24 H 0.506194610 -0.296682380 1.047247470 #END data_-191.193_quin_opt_5_3541 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 5.0122 _cell_length_b 18.1678 _cell_length_c 18.7861 _cell_angle_alpha 90.0 _cell_angle_beta 105.3251 _cell_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 0.040852480 0.647989290 0.877485160 C2 C -0.317000620 0.745094460 0.873085830 C3 C 0.008141700 0.659082370 0.800885070 C4 C 0.229388390 0.595845440 0.915455520 C5 C -0.339831560 0.753451770 0.796836640 C6 C -0.123332590 0.691303920 0.917830250 C7 C -0.526745420 0.805305060 0.755376780 C8 C -0.665538850 0.839852750 0.865249290 C9 C -0.686641090 0.847715560 0.789469550 C10 C -0.482256330 0.788970850 0.906117810 C11 C 0.354181720 0.565385740 0.802388190 C12 C 0.712034750 0.468280520 0.806787500 C13 C 0.386892420 0.554292620 0.878988270 C14 C 0.165645990 0.617529580 0.764417830 C15 C 0.734865680 0.459923220 0.883036690 C16 C 0.518366970 0.522071100 0.762043090 C17 C 0.921779360 0.408069930 0.924496560 C18 C 1.060572720 0.373522190 0.814624030 C19 C 1.081674960 0.365659380 0.890403770 C20 C 0.877290200 0.424404100 0.773755510 N1 N -0.179516290 0.710931520 0.763553000 N2 N 0.574550600 0.502443450 0.916320330 O1 O -0.097659510 0.682421120 0.984354130 O2 O 0.492693570 0.530953810 0.695519190 H1 H -0.198911870 0.717955900 0.709129240 H2 H 0.247947340 0.589090660 0.974012630 H3 H -0.544003340 0.811648220 0.696796330 H4 H -0.792179910 0.873460210 0.891213340 H5 H -0.829938780 0.887518980 0.756979310 H6 H -0.459342390 0.781079230 0.964674770 H7 H 0.593946060 0.495419130 0.970744110 H8 H 0.147087040 0.624284360 0.705860710 H9 H 0.939037400 0.401726710 0.983076980 H10 H 1.187213710 0.339914680 0.788659970 H11 H 1.224972760 0.325855900 0.922893980 H12 H 0.854376450 0.432295700 0.715198540 C21 C 1.607128930 0.186195810 0.631251820 C22 C 1.879041300 0.220774910 0.542174780 C23 C 1.522959700 0.121065600 0.589692670 C24 C 1.515061740 0.199916540 0.693811020 C25 C 1.787532390 0.154908370 0.503181650 C26 C 1.792480100 0.240029840 0.608962030 C27 C 1.873504420 0.137873100 0.439481120 C28 C 2.139052670 0.251250310 0.453848970 C29 C 2.046830180 0.185621690 0.415484280 C30 C 2.054957820 0.268154410 0.516409620 C31 C 1.256498060 0.085130010 0.674607160 C32 C 0.984585490 0.050550910 0.763684180 C33 C 1.340667090 0.150260230 0.716166290 C34 C 1.348565220 0.071409250 0.612047990 C35 C 1.076094390 0.116417460 0.802677310 C36 C 1.071146860 0.031295940 0.696896980 C37 C 0.990122400 0.133452770 0.866377800 C38 C 0.724573950 0.020075560 0.852009940 C39 C 0.816796430 0.085704190 0.890374620 C40 C 0.808668790 0.003171470 0.789449290 N3 N 1.615129980 0.107832520 0.527632040 N4 N 1.248496780 0.163493270 0.778226960 O3 O 1.867736770 0.296884390 0.644387090 O4 O 0.995889810 -0.025558550 0.661471850 H13 H 1.552956590 0.061095290 0.499017570 H14 H 1.584344490 0.250405200 0.724013750 H15 H 1.802977310 0.087239240 0.409592560 H16 H 2.274802320 0.288141210 0.434389240 H17 H 2.111830650 0.171921940 0.366335290 H18 H 2.120999450 0.318162690 0.547667360 H19 H 1.310670400 0.210230530 0.806841400 H20 H 1.279282480 0.020920590 0.581845260 H21 H 1.060649270 0.184086600 0.896266380 H22 H 0.588824090 -0.016815320 0.871469650 H23 H 0.751795730 0.099403910 0.939523640 H24 H 0.742627130 -0.046836850 0.758191590 #END data_-191.167_quin_opt_15_18971 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 75.3859 _cell_length_b 6.4126 _cell_length_c 12.6702 _cell_angle_alpha 90.0 _cell_angle_beta 149.9093 _cell_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 0.349560330 0.569576480 0.218850890 C2 C 0.312313860 0.262979960 0.077683380 C3 C 0.349731840 0.631526100 0.327248970 C4 C 0.367515170 0.688873230 0.236524370 C5 C 0.313498710 0.333245410 0.189563790 C6 C 0.330482760 0.378898460 0.086637090 C7 C 0.295881560 0.219361950 0.178166170 C8 C 0.276210370 -0.031638270 -0.054075270 C9 C 0.277553030 0.039610390 0.057760760 C10 C 0.293472600 0.079855290 -0.043270800 C11 C 0.385888640 0.930938270 0.468263080 C12 C 0.423135100 1.237534920 0.609430520 C13 C 0.385717120 0.868988780 0.359864940 C14 C 0.367933820 0.811641590 0.450589740 C15 C 0.421950250 1.167269470 0.497550120 C16 C 0.404966230 1.121616360 0.600477010 C17 C 0.439567380 1.281152850 0.508947610 C18 C 0.459238550 1.532153210 0.741188980 C19 C 0.457895890 1.460904550 0.629352950 C20 C 0.441976320 1.420659650 0.730384510 N1 N 0.331835580 0.512337440 0.308883320 N2 N 0.403613400 0.988177520 0.378230710 O1 O 0.330048460 0.322689910 -0.008624050 O2 O 0.405400490 1.177825110 0.695737880 H1 H 0.332376040 0.559233780 0.387682820 H2 H 0.366707430 0.635953760 0.150967340 H3 H 0.296821330 0.273593940 0.264237190 H4 H 0.261741360 -0.172747190 -0.147799660 H5 H 0.264082500 -0.046940860 0.050175650 H6 H 0.293124450 0.030620540 -0.126979500 H7 H 0.403072930 0.941280970 0.299431160 H8 H 0.368741560 0.864561060 0.536146760 H9 H 0.438627610 1.226921080 0.422876650 H10 H 0.473707550 1.673262270 0.834913290 H11 H 0.471366440 1.547456010 0.636938110 H12 H 0.442324490 1.469894480 0.814093330 #END data_-190.996_quin_opt_14_9695 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 10.2527 _cell_length_b 6.363 _cell_length_c 26.1156 _cell_angle_alpha 90.0 _cell_angle_beta 122.4924 _cell_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 -0.074452930 0.667838610 0.340820120 C2 C -0.232326870 0.353494850 0.331542410 C3 C -0.070286270 0.725036800 0.394198450 C4 C -0.000086750 0.793220560 0.320321010 C5 C -0.223760010 0.419134440 0.385027000 C6 C -0.157215360 0.475843000 0.306416860 C7 C -0.296650250 0.299113820 0.408052440 C8 C -0.385381360 0.051304170 0.325012230 C9 C -0.376136180 0.117962370 0.378226120 C10 C -0.313899180 0.168764890 0.302290020 C11 C 0.082798450 1.032051120 0.405093410 C12 C 0.240672510 1.346394880 0.414371150 C13 C 0.078631920 0.974852920 0.351715110 C14 C 0.008432280 0.906669330 0.425592510 C15 C 0.232105650 1.280755280 0.360886560 C16 C 0.165560900 1.224046890 0.439496670 C17 C 0.304995880 1.400775740 0.337861120 C18 C 0.393727110 1.648585380 0.420901350 C19 C 0.384481930 1.581927190 0.367687460 C20 C 0.322244920 1.531124660 0.443623560 N1 N -0.144340880 0.599735490 0.414284390 N2 N 0.152686530 1.100154390 0.331629160 O1 O -0.162068760 0.423724170 0.259962490 O2 O 0.170414520 1.276165540 0.485951100 H1 H -0.140047080 0.643722540 0.452291140 H2 H -0.006091420 0.743752600 0.279298340 H3 H -0.289941010 0.349795720 0.449153450 H4 H -0.448056660 -0.090995370 0.302131520 H5 H -0.431905310 0.026730280 0.396372090 H6 H -0.318057270 0.123163550 0.261406400 H7 H 0.148392610 1.056167200 0.293622380 H8 H 0.014436960 0.956137290 0.466615190 H9 H 0.298286770 1.350093990 0.296760130 H10 H 0.456402520 1.790884910 0.443782100 H11 H 0.440251180 1.673159420 0.349541530 H12 H 0.326403020 1.576726160 0.484507180 #END data_-190.881_quin_opt_33_3851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 8.202 _cell_length_b 13.2618 _cell_length_c 13.8259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 82.3768 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413880520 0.633842780 0.526837550 C2 C 0.282221590 0.629618980 0.363937130 C3 C 0.262308220 0.616629370 0.569048420 C4 C 0.548508740 0.643887920 0.585901470 C5 C 0.134727260 0.612621050 0.410512430 C6 C 0.431055400 0.641265600 0.420355730 C7 C -0.005753420 0.601772500 0.354778420 C8 C 0.147448840 0.624643240 0.207875980 C9 C 0.001417160 0.607777090 0.254912350 C10 C 0.285606570 0.635358130 0.262390800 C11 C 0.384524790 0.619983130 0.728533500 C12 C 0.516183690 0.624207000 0.891433960 C13 C 0.536097070 0.637196600 0.686322660 C14 C 0.249896600 0.609937960 0.669469640 C15 C 0.663678020 0.641204920 0.844858650 C16 C 0.367349940 0.612560270 0.835015380 C17 C 0.804158670 0.652053520 0.900592610 C18 C 0.650956380 0.629182840 1.047495080 C19 C 0.796988060 0.646048990 1.000458710 C20 C 0.512798650 0.618467950 0.992980260 N1 N 0.129170260 0.606771430 0.509944800 N2 N 0.669235060 0.647054500 0.745426340 O1 O 0.561740080 0.656179910 0.382419250 O2 O 0.236665170 0.597646130 0.872951870 H1 H 0.022719620 0.594391310 0.541571670 H2 H 0.662162100 0.657009920 0.550656740 H3 H -0.118971760 0.588716960 0.390693150 H4 H 0.151232990 0.629182590 0.129568140 H5 H -0.107587540 0.599274770 0.212688250 H6 H 0.400743270 0.648476290 0.229133720 H7 H 0.775685690 0.659434610 0.713799370 H8 H 0.136243250 0.596815950 0.704714370 H9 H 0.917377020 0.665109080 0.864677970 H10 H 0.647172210 0.624643550 1.125802950 H11 H 0.905992770 0.654551330 1.042682910 H12 H 0.397661990 0.605349750 1.026237400 C21 C 0.106089520 0.120018190 -0.205197920 C22 C 0.239741010 0.112637000 -0.368138650 C23 C 0.262879760 0.123903610 -0.163053490 C24 C -0.031907730 0.121720110 -0.146078490 C25 C 0.392349840 0.116760350 -0.321632900 C26 C 0.087025440 0.114101640 -0.311663830 C27 C 0.536455270 0.115254680 -0.377420780 C28 C 0.376742680 0.105583490 -0.524234880 C29 C 0.527841060 0.109727980 -0.477268640 C30 C 0.234995910 0.107076700 -0.469669800 C31 C 0.139003160 0.131083500 -0.003520440 C32 C 0.005351660 0.138464760 0.159420320 C33 C -0.017787100 0.127198150 -0.045664840 C34 C 0.277000400 0.129381550 -0.062639800 C35 C -0.147257180 0.134341410 0.112914580 C36 C 0.158067230 0.137000020 0.102945530 C37 C -0.291362600 0.135847110 0.168702390 C38 C -0.131650020 0.145518370 0.315516510 C39 C -0.282748410 0.141373880 0.268550280 C40 C 0.010096750 0.144025160 0.260951440 N3 N 0.399313990 0.122220250 -0.222215510 N4 N -0.154221340 0.128881480 0.013497250 O3 O -0.048170930 0.110659020 -0.349541970 O4 O 0.293263570 0.140442800 0.140823670 H13 H 0.509581360 0.124879110 -0.190618500 H14 H -0.149534310 0.118633790 -0.181275090 H15 H 0.653600920 0.118429580 -0.341559550 H16 H 0.371874900 0.101281110 -0.602530330 H17 H 0.639691670 0.108586480 -0.519531900 H18 H 0.115895220 0.104040320 -0.502874320 H19 H -0.264488680 0.126222580 -0.018099850 H20 H 0.394626990 0.132467860 -0.027443210 H21 H -0.408508280 0.132672250 0.132841250 H22 H -0.126782270 0.149820820 0.393811990 H23 H -0.394599050 0.142515420 0.310813630 H24 H 0.129197420 0.147061510 0.294156020 #END data_-190.881_quin_opt_33_2378 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 19.3509 _cell_length_b 3.9409 _cell_length_c 21.1771 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 65.964 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.141270760 -0.613067270 0.807015430 C2 C 1.243370620 -1.089455440 0.742763780 C3 C 1.196048160 -0.649950910 0.854102750 C4 C 1.066255840 -0.365194770 0.816059190 C5 C 1.295156420 -1.113209640 0.791490290 C6 C 1.162845120 -0.835341220 0.748094870 C7 C 1.371837030 -1.358613050 0.785152530 C8 C 1.344988890 -1.553128030 0.682613350 C9 C 1.396004930 -1.574620870 0.731345090 C10 C 1.269648090 -1.312512820 0.688694460 C11 C 1.099051170 -0.189040760 0.918082180 C12 C 0.996951280 0.287347320 0.982333870 C13 C 1.044273740 -0.152157220 0.870994900 C14 C 1.174066070 -0.436913010 0.909038450 C15 C 0.945165490 0.311101510 0.933607360 C16 C 1.077476790 0.033233440 0.977002760 C17 C 0.868484890 0.556504680 0.939945090 C18 C 0.895333010 0.751019560 1.042484310 C19 C 0.844316970 0.772512400 0.993752570 C20 C 0.970673820 0.510404350 1.036403200 N1 N 1.270409840 -0.896711860 0.844800140 N2 N 0.969912050 0.094603990 0.880297530 O1 O 1.116040940 -0.806952400 0.706682060 O2 O 1.124280950 0.004844180 1.018415620 H1 H 1.308397850 -0.917783160 0.878883470 H2 H 1.026157000 -0.345589590 0.778861760 H3 H 1.411543550 -1.376486460 0.822641610 H4 H 1.364740040 -1.724121200 0.640724810 H5 H 1.455234700 -1.762696180 0.726961060 H6 H 1.228371090 -1.287102770 0.652293980 H7 H 0.931924080 0.115675140 0.846214140 H8 H 1.214164910 -0.456518190 0.946235870 H9 H 0.828778340 0.574378250 0.902456070 H10 H 0.875581850 0.922012640 1.084372890 H11 H 0.785087160 0.960587870 0.998136660 H12 H 1.011950790 0.484994550 1.072803710 C21 C 0.599051160 0.292836450 0.529291910 C22 C 0.496951290 0.224847710 0.465040270 C23 C 0.544273750 0.475062470 0.576379230 C24 C 0.674066080 0.240649280 0.538335670 C25 C 0.445165490 0.408236720 0.513766770 C26 C 0.577476790 0.156859910 0.470371360 C27 C 0.368484870 0.469555760 0.507429020 C28 C 0.395333010 0.167648160 0.404889840 C29 C 0.344316970 0.350219500 0.453621580 C30 C 0.470673820 0.106900160 0.410970950 C31 C 0.641270750 0.547984680 0.640358660 C32 C 0.743370650 0.615973240 0.704610340 C33 C 0.696048180 0.365758490 0.593271380 C34 C 0.566255850 0.600172030 0.631314920 C35 C 0.795156440 0.432584230 0.655883840 C36 C 0.662845140 0.683961390 0.699279240 C37 C 0.871837040 0.371265030 0.662221570 C38 C 0.844988930 0.673172440 0.764760790 C39 C 0.896004960 0.490601100 0.716029050 C40 C 0.769648120 0.733920440 0.758679680 N3 N 0.469912070 0.525748200 0.567076620 N4 N 0.770409880 0.315072930 0.602574010 O3 O 0.624280970 -0.001968010 0.428958550 O4 O 0.616040980 0.842788780 0.740692100 H13 H 0.431924070 0.656628950 0.601159950 H14 H 0.714164910 0.099859110 0.501138250 H15 H 0.328778360 0.610508420 0.544918090 H16 H 0.375581860 0.075659540 0.363001300 H17 H 0.285087200 0.399063240 0.449237540 H18 H 0.511950810 -0.032797780 0.374570470 H19 H 0.808397850 0.184192190 0.568490630 H20 H 0.526157020 0.740962190 0.668512350 H21 H 0.911543600 0.230312350 0.624732550 H22 H 0.864740090 0.765160880 0.806649360 H23 H 0.955234770 0.441757340 0.720413140 H24 H 0.728371150 0.873618550 0.795080180 #END data_-190.881_quin_opt_33_833__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 14.5276 _cell_length_b 6.8476 _cell_length_c 16.2717 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 118.122 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.681851390 1.103993540 0.997223510 C2 C 0.638401030 1.363043040 0.918105680 C3 C 0.573963680 0.949375270 0.998365150 C4 C 0.753349420 1.050949960 1.034931720 C5 C 0.532039840 1.201797920 0.921457930 C6 C 0.719691480 1.321973190 0.956273960 C7 C 0.455938890 1.245467020 0.884443210 C8 C 0.591215400 1.607057500 0.841354780 C9 C 0.485678960 1.445606750 0.845053210 C10 C 0.666138560 1.564730620 0.877658700 C11 C 0.612192250 0.692470080 1.075042040 C12 C 0.655642610 0.433420600 1.154159930 C13 C 0.720079930 0.847088330 1.073900460 C14 C 0.540694220 0.745513520 1.037333830 C15 C 0.762003780 0.594665670 1.150807670 C16 C 0.574352170 0.474490300 1.115991580 C17 C 0.838104740 0.550996760 1.187822400 C18 C 0.702828210 0.189406250 1.230910890 C19 C 0.808364650 0.350856990 1.227212460 C20 C 0.627905050 0.231733120 1.194606970 N1 N 0.503439140 1.003242350 0.960822950 N2 N 0.790604480 0.793221100 1.111442670 O1 O 0.813098200 1.458313320 0.954663540 O2 O 0.480945440 0.338150330 1.117602140 H1 H 0.427134400 0.890538100 0.962291690 H2 H 0.835156050 1.173995300 1.032648190 H3 H 0.374253980 1.121373340 0.887082580 H4 H 0.613358090 1.763140340 0.810284820 H5 H 0.426366060 1.477443250 0.816721730 H6 H 0.748388140 1.684508310 0.876297550 H7 H 0.866909240 0.905925520 1.109973850 H8 H 0.458887600 0.622468180 1.039617350 H9 H 0.919789630 0.675090280 1.185183080 H10 H 0.680685520 0.033323410 1.261980910 H11 H 0.867677550 0.319020370 1.255544000 H12 H 0.545655470 0.111955290 1.195968120 C21 C 0.818148620 0.240290770 0.497223510 C22 C 0.861598990 0.586240990 0.418105680 C23 C 0.926036320 0.301447900 0.498365150 C24 C 0.746650580 0.044251130 0.534931720 C25 C 0.967960170 0.637718240 0.421457920 C26 C 0.780308530 0.382590240 0.456273960 C27 C 1.044061120 0.833589230 0.384443190 C28 C 0.908784620 0.924626710 0.341354770 C29 C 1.014321060 0.974248830 0.345053190 C30 C 0.833861460 0.732453500 0.377658690 C31 C 0.887807750 -0.031914430 0.575042040 C32 C 0.844357390 -0.377864620 0.654159930 C33 C 0.779920070 -0.093071530 0.573900460 C34 C 0.959305780 0.164125070 0.537333820 C35 C 0.737996220 -0.429341870 0.650807680 C36 C 0.925647830 -0.174214030 0.615991580 C37 C 0.661895260 -0.625212710 0.687822420 C38 C 0.797171790 -0.716250160 0.730910900 C39 C 0.691635350 -0.765872300 0.727212470 C40 C 0.872094940 -0.524076970 0.694606970 N3 N 0.996560870 0.496364070 0.460822940 N4 N 0.709395520 -0.287987840 0.611442680 O3 O 0.686901810 0.332116930 0.454663540 O4 O 1.019054560 -0.123740550 0.617602130 H13 H 1.072865610 0.536269300 0.462291680 H14 H 0.664843960 0.003683220 0.532648200 H15 H 1.125746030 0.872865370 0.387082560 H16 H 0.886641930 1.036424160 0.310284800 H17 H 1.073633960 1.124711120 0.316721710 H18 H 0.751611880 0.687732040 0.376297550 H19 H 0.633090760 -0.327892940 0.609973870 H20 H 1.041112400 0.204692980 0.539617340 H21 H 0.580210370 -0.664488970 0.685183100 H22 H 0.819314470 -0.828047610 0.761980920 H23 H 0.632322440 -0.916334720 0.755544020 H24 H 0.954344520 -0.479355650 0.695968120 #END data_-190.848_quin_opt_33_5487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 13.8649 _cell_length_b 4.8578 _cell_length_c 22.2537 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 73.4395 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154613150 0.933467570 0.370112390 C2 C 0.106264830 1.314039140 0.449195510 C3 C 0.052240710 0.935271020 0.366658510 C4 C 0.225887010 0.748602260 0.333445340 C5 C 0.005549340 1.305248750 0.443590660 C6 C 0.186892260 1.126393530 0.412335460 C7 C -0.070043580 1.487053480 0.479406990 C8 C 0.054565550 1.683466370 0.525721770 C9 C -0.045333240 1.672983720 0.519797800 C10 C 0.128981930 1.505171320 0.490631450 C11 C 0.095387220 0.566546970 0.289799700 C12 C 0.143735540 0.185975190 0.210716600 C13 C 0.197759670 0.564743310 0.293253600 C14 C 0.024113350 0.751412210 0.326466710 C15 C 0.244451040 0.194765590 0.216321440 C16 C 0.063108100 0.373620940 0.247576600 C17 C 0.320043970 0.012960910 0.180505160 C18 C 0.195434840 -0.183452190 0.134190390 C19 C 0.295333630 -0.172969530 0.140114370 C20 C 0.121018460 -0.005157130 0.169280710 N1 N -0.018086320 1.119326570 0.403219710 N2 N 0.268086690 0.380687710 0.256692360 O1 O 0.275466440 1.127788690 0.415944040 O2 O -0.025466050 0.372225440 0.243968080 H1 H -0.090466710 1.117212790 0.399908440 H2 H 0.303388990 0.754030020 0.337521610 H3 H -0.147386640 1.479994190 0.475038000 H4 H 0.072809330 1.830228380 0.557566730 H5 H -0.104209570 1.812173480 0.547157430 H6 H 0.206978830 1.506111940 0.493737550 H7 H 0.340467080 0.382801740 0.260003650 H8 H -0.053388630 0.745984450 0.322390440 H9 H 0.397387020 0.020019940 0.184874120 H10 H 0.177191070 -0.330214400 0.102345440 H11 H 0.354209960 -0.312159550 0.112754700 H12 H 0.043021560 -0.006097810 0.166174570 C21 C 0.345411580 0.066310070 0.870057980 C22 C 0.393775030 -0.314286070 0.949135280 C23 C 0.447785370 0.064482420 0.866592420 C24 C 0.274113400 0.251404270 0.833442340 C25 C 0.494506180 -0.305704130 0.943480160 C26 C 0.313141050 -0.126635310 0.912280310 C27 C 0.570108830 -0.487556140 0.979282860 C28 C 0.445465380 -0.683440690 1.025717750 C29 C 0.545383530 -0.673213790 1.019733620 C30 C 0.371048560 -0.505213630 0.990616830 C31 C 0.404586640 0.433701930 0.789837900 C32 C 0.356223190 0.814298010 0.710760560 C33 C 0.302212860 0.435529520 0.793303420 C34 C 0.475884810 0.248607940 0.826453530 C35 C 0.255492050 0.805716070 0.716415690 C36 C 0.436857160 0.626647510 0.747615560 C37 C 0.179889400 0.987567870 0.680613000 C38 C 0.304532860 1.183452360 0.634178070 C39 C 0.204614710 1.173225460 0.640162200 C40 C 0.378949690 1.005225300 0.669278980 N3 N 0.518148360 -0.119948630 0.903071530 N4 N 0.231849860 0.619960770 0.756824300 O3 O 0.224562780 -0.127971480 0.915907010 O4 O 0.525435460 0.627983350 0.743988790 H13 H 0.590473030 -0.117141380 0.899900960 H14 H 0.196617310 0.245911020 0.837509930 H15 H 0.647464200 -0.480660810 0.974874440 H16 H 0.427213680 -0.830036420 1.057599690 H17 H 0.604258290 -0.812326510 1.047106490 H18 H 0.293044120 -0.506052880 0.993749230 H19 H 0.159525180 0.617153390 0.759994930 H20 H 0.553380900 0.254101180 0.822385950 H21 H 0.102534040 0.980672680 0.685021360 H22 H 0.322784570 1.330048030 0.602296080 H23 H 0.145739970 1.312338310 0.612789260 H24 H 0.456954120 1.006064750 0.666146570 #END data_-190.848_quin_opt_33_6539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 16.7073 _cell_length_b 5.7548 _cell_length_c 15.775 _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 -0.085342810 1.119260000 0.649746320 C2 C 0.047684540 1.098462330 0.722134740 C3 C -0.061539250 1.334078920 0.613490300 C4 C -0.160822940 1.028770840 0.631651020 C5 C 0.067732000 1.313242900 0.684024770 C6 C -0.030787940 0.989233200 0.706796170 C7 C 0.143193120 1.413768290 0.699802070 C8 C 0.177869700 1.088243350 0.790615580 C9 C 0.197193620 1.301859920 0.752412090 C10 C 0.103812010 0.989086670 0.775274880 C11 C -0.189631410 1.361912060 0.541904040 C12 C -0.322658800 1.382709840 0.469515640 C13 C -0.213435010 1.147093250 0.578160090 C14 C -0.114151300 1.452401230 0.559999280 C15 C -0.342706260 1.167929260 0.507625610 C16 C -0.244186310 1.491938870 0.484854130 C17 C -0.418167350 1.067403870 0.491848370 C18 C -0.452843960 1.392928920 0.401034880 C19 C -0.472167890 1.179312340 0.439238370 C20 C -0.378786280 1.492085600 0.416375580 N1 N 0.013480280 1.422866170 0.631773380 N2 N -0.288454560 1.058306000 0.559876950 O1 O -0.050438840 0.802409410 0.738851900 O2 O -0.224535460 1.678762860 0.452798510 H1 H 0.029155960 1.575697520 0.605149800 H2 H -0.176657030 0.863970020 0.660722720 H3 H 0.158489610 1.578806250 0.670464290 H4 H 0.220785100 1.002572860 0.831703920 H5 H 0.255183340 1.380908380 0.764101590 H6 H 0.086410740 0.824655610 0.803421470 H7 H -0.304130180 0.905474540 0.586500560 H8 H -0.098317220 1.617202050 0.530927580 H9 H -0.433463910 0.902366030 0.521186120 H10 H -0.495759410 1.478599510 0.359946580 H11 H -0.530157680 1.100263990 0.427548850 H12 H -0.361385040 1.656516670 0.388228940 C21 C 0.585342810 0.119260000 0.149746320 C22 C 0.452315460 0.098462330 0.222134740 C23 C 0.561539250 0.334078930 0.113490300 C24 C 0.660822940 0.028770840 0.131651020 C25 C 0.432268000 0.313242910 0.184024770 C26 C 0.530787940 -0.010766800 0.206796170 C27 C 0.356806880 0.413768290 0.199802070 C28 C 0.322130300 0.088243350 0.290615580 C29 C 0.302806380 0.301859920 0.252412090 C30 C 0.396187990 -0.010913330 0.275274880 C31 C 0.689631410 0.361912070 0.041904040 C32 C 0.822658800 0.382709840 -0.030484360 C33 C 0.713435010 0.147093250 0.078160090 C34 C 0.614151300 0.452401240 0.059999280 C35 C 0.842706260 0.167929270 0.007625610 C36 C 0.744186310 0.491938880 -0.015145870 C37 C 0.918167350 0.067403870 -0.008151630 C38 C 0.952843960 0.392928920 -0.098965120 C39 C 0.972167890 0.179312350 -0.060761630 C40 C 0.878786280 0.492085600 -0.083624420 N3 N 0.486519720 0.422866170 0.131773380 N4 N 0.788454560 0.058306010 0.059876950 O3 O 0.550438840 -0.197590590 0.238851900 O4 O 0.724535460 0.678762870 -0.047201490 H13 H 0.470844040 0.575697530 0.105149800 H14 H 0.676657030 -0.136029980 0.160722720 H15 H 0.341510390 0.578806250 0.170464290 H16 H 0.279214900 0.002572860 0.331703910 H17 H 0.244816660 0.380908380 0.264101590 H18 H 0.413589260 -0.175344390 0.303421470 H19 H 0.804130180 -0.094525460 0.086500560 H20 H 0.598317220 0.617202050 0.030927580 H21 H 0.933463910 -0.097633970 0.021186120 H22 H 0.995759410 0.478599520 -0.140053420 H23 H 1.030157680 0.100264000 -0.072451150 H24 H 0.861385040 0.656516670 -0.111771060 #END data_-190.824_quin_opt_4_2034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.88 _cell_length_b 6.577 _cell_length_c 12.4294 _cell_angle_alpha 90.0 _cell_angle_beta 80.0622 _cell_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 1.076603220 0.248156260 0.220053340 C2 C 1.238628810 0.532785410 0.269522420 C3 C 1.079755230 0.160771730 0.324022320 C4 C 0.996675090 0.151381640 0.147503390 C5 C 1.237360090 0.437773550 0.371786910 C6 C 1.157425150 0.441781360 0.187456450 C7 C 1.315999610 0.528144170 0.448731600 C8 C 1.395865390 0.804897680 0.322402410 C9 C 1.393887030 0.709149460 0.423832870 C10 C 1.318797230 0.716533070 0.246648830 C11 C 0.922612740 -0.118273290 0.279876920 C12 C 0.760587190 -0.402902570 0.230407810 C13 C 0.919460780 -0.030888890 0.175907910 C14 C 1.002540770 -0.021498750 0.352426880 C15 C 0.761855920 -0.307890710 0.128143330 C16 C 0.841790710 -0.311898470 0.312473820 C17 C 0.683216490 -0.398261250 0.051198620 C18 C 0.603350770 -0.675014890 0.177527790 C19 C 0.605329130 -0.579266680 0.076097320 C20 C 0.680418930 -0.586650290 0.253281370 N1 N 1.159395730 0.257694180 0.395600780 N2 N 0.839820180 -0.127811420 0.104329470 O1 O 1.155927550 0.519919120 0.097506150 O2 O 0.843288510 -0.390036410 0.402424060 H1 H 1.159819930 0.192904030 0.469150870 H2 H 0.997204500 0.223378670 0.068794100 H3 H 1.314896790 0.454916610 0.527263640 H4 H 1.457399820 0.946683440 0.304026560 H5 H 1.454057510 0.777450790 0.483766780 H6 H 1.317330890 0.785085900 0.167442940 H7 H 0.839396030 -0.063021060 0.030779390 H8 H 1.002011360 -0.093495780 0.431136170 H9 H 0.684319280 -0.325033910 -0.027333430 H10 H 0.541816390 -0.816800790 0.195903610 H11 H 0.545158610 -0.647568210 0.016163400 H12 H 0.681885170 -0.655203190 0.332487270 #END data_-190.755_quin_opt_33_5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 13.3863 _cell_length_b 8.6754 _cell_length_c 13.0489 _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 0.960432650 0.620367270 0.071404890 C2 C 0.887938680 0.354720410 0.076864100 C3 C 0.966461940 0.617355190 0.179955320 C4 C 0.992732050 0.750268630 0.017979820 C5 C 0.895906740 0.359071260 0.184931500 C6 C 0.920133070 0.486671600 0.013835850 C7 C 0.864543090 0.231262070 0.243315200 C8 C 0.817961170 0.096830440 0.087228890 C9 C 0.826198660 0.102363310 0.194632560 C10 C 0.848664730 0.222154210 0.029671500 C11 C 1.037082510 0.874763620 0.178595090 C12 C 1.109576430 1.140410570 0.173135890 C13 C 1.031053180 0.877775790 0.070044670 C14 C 1.004783170 0.744862330 0.232020170 C15 C 1.101608380 1.136059720 0.065068500 C16 C 1.077382150 1.008459370 0.236164150 C17 C 1.132971970 1.263868840 0.006684780 C18 C 1.179553840 1.398300560 0.162771110 C19 C 1.171316350 1.392767690 0.055367440 C20 C 1.148850280 1.272976790 0.220328500 N1 N 0.934216670 0.488004070 0.232471660 N2 N 1.063298510 1.007126980 0.017528360 O1 O 0.914342370 0.487228770 -0.080440050 O2 O 1.083172700 1.007902300 0.330440060 H1 H 0.939381620 0.488375150 0.309630990 H2 H 0.986792670 0.747805280 -0.065018980 H3 H 0.870722060 0.234817360 0.326341290 H4 H 0.787757390 -0.004945790 0.050141480 H5 H 0.802285860 0.004518120 0.240396460 H6 H 0.843638630 0.222855110 -0.053311340 H7 H 1.058133540 1.006755750 -0.059631010 H8 H 1.010722550 0.747325680 0.315018980 H9 H 1.126793010 1.260313700 -0.076341270 H10 H 1.209757570 1.500076880 0.199858540 H11 H 1.195229160 1.490613030 0.009603570 H12 H 1.153876430 1.272275950 0.303311360 C21 C 0.537082510 0.125236320 0.968747900 C22 C 0.609576480 -0.140410540 0.974207110 C23 C 0.531053150 0.122224190 1.077298340 C24 C 0.504783150 0.255137700 0.915322850 C25 C 0.601608350 -0.136059730 1.082274500 C26 C 0.577382130 -0.008459320 0.911178860 C27 C 0.632971970 -0.263868950 1.140658200 C28 C 0.679553990 -0.398300510 0.984571890 C29 C 0.671316420 -0.392767690 1.091975550 C30 C 0.648850470 -0.272976710 0.927014510 C31 C 0.460432580 0.379632610 1.075938110 C32 C 0.387938660 0.645279560 1.070478920 C33 C 0.466461990 0.382644830 0.967387690 C34 C 0.492731880 0.249731300 1.129363180 C35 C 0.395906790 0.640928750 0.962411530 C36 C 0.420132910 0.513328330 1.133507170 C37 C 0.364543230 0.768737900 0.904027820 C38 C 0.317961260 0.903169540 1.060114140 C39 C 0.326198820 0.897636720 0.952710480 C40 C 0.348664780 0.777845750 1.117671520 N3 N 0.563298390 -0.007126960 1.129814660 N4 N 0.434216690 0.511996050 0.914871390 O3 O 0.583172900 -0.007902100 0.816902970 O4 O 0.414342290 0.512771210 1.227783070 H13 H 0.558133390 -0.006755920 1.206973990 H14 H 0.510722580 0.252674390 0.832324050 H15 H 0.626792940 -0.260313700 1.223684280 H16 H 0.709757790 -0.500076720 0.947484480 H17 H 0.695229200 -0.490612890 1.137739450 H18 H 0.653876620 -0.272275760 0.844031670 H19 H 0.439381710 0.511624850 0.837712020 H20 H 0.486792450 0.252194610 1.212361990 H21 H 0.370722250 0.765182810 0.821001760 H22 H 0.287757500 1.004945840 1.097201570 H23 H 0.302286040 0.995482080 0.906946610 H24 H 0.343638570 0.777144870 1.200654380 #END data_-190.734_quin_opt_14_2040 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 72.2791 _cell_length_b 4.1313 _cell_length_c 27.8891 _cell_angle_alpha 90.0 _cell_angle_beta 9.9245 _cell_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 0.171918570 1.322828020 0.356872100 C2 C 0.114753870 1.068206850 0.580079070 C3 C 0.275671830 1.189244610 0.099035780 C4 C 0.151023770 1.508372360 0.369526600 C5 C 0.219776800 0.942179990 0.316859450 C6 C 0.085104760 1.267355830 0.613966100 C7 C 0.245930610 0.752517260 0.290436270 C8 C 0.064125370 0.814758680 0.784601140 C9 C 0.168788460 0.690660690 0.521924800 C10 C 0.038185510 1.001167030 0.811256610 C11 C 0.334833940 1.430980880 -0.126698340 C12 C 0.391998680 1.685602240 -0.349905410 C13 C 0.231080720 1.564564490 0.131137880 C14 C 0.355728770 1.245436500 -0.139352930 C15 C 0.286975760 1.811629110 -0.086685780 C16 C 0.421647790 1.486453040 -0.383792440 C17 C 0.260821910 2.001291860 -0.060262500 C18 C 0.442627200 1.939050650 -0.554427480 C19 C 0.337964110 2.063148640 -0.291751130 C20 C 0.468567060 1.752642300 -0.581082940 N1 N 0.295824960 1.005387830 0.088078440 N2 N 0.210927620 1.748421230 0.142095110 O1 O -0.005489470 1.381429890 0.839726510 O2 O 0.512242070 1.372379420 -0.609552950 H1 H 0.370147520 0.912397970 -0.097457890 H2 H 0.070575000 1.606106020 0.570914220 H3 H 0.326667750 0.655893850 0.088020730 H4 H 0.004517070 0.764315760 0.964138680 H5 H 0.189835590 0.544115600 0.499129110 H6 H -0.041508420 1.101746400 1.009784650 H7 H 0.136604990 1.841410930 0.327631660 H8 H 0.436177540 1.147702840 -0.340740550 H9 H 0.180084850 2.097915450 0.142152820 H10 H 0.502235540 1.989493780 -0.733965120 H11 H 0.316917050 2.209693910 -0.268955660 H12 H 0.548261010 1.652062900 -0.779611090 #END data_-190.418_quin_opt_61_6796 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 22.5547 _cell_length_b 38.9096 _cell_length_c 4.9447 _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 0.454183620 0.105797110 2.181493340 C2 C 0.377311110 0.101010880 2.544230060 C3 C 0.457774410 0.069392080 2.176918740 C4 C 0.489673970 0.125142780 2.008042030 C5 C 0.383030270 0.064850760 2.529751640 C6 C 0.413015220 0.123598400 2.368896350 C7 C 0.348339890 0.043865830 2.699823690 C8 C 0.302873350 0.094665540 2.895770510 C9 C 0.308911180 0.058741250 2.879761030 C10 C 0.336883440 0.115346610 2.729106920 C11 C 0.532395550 0.072710380 1.824801170 C12 C 0.609268110 0.077496620 1.462064510 C13 C 0.528804810 0.109115410 1.829375820 C14 C 0.496905220 0.053364710 1.998252300 C15 C 0.603548940 0.113656740 1.476542930 C16 C 0.573563960 0.054909090 1.637397970 C17 C 0.638239320 0.134641670 1.306471070 C18 C 0.683705900 0.083841960 1.110524320 C19 C 0.677668070 0.119766250 1.126533790 C20 C 0.649695810 0.063160890 1.277187910 N1 N 0.422415380 0.050357900 2.349788680 N2 N 0.564163850 0.128149590 1.656505700 O1 O 0.409296770 0.155192970 2.375658550 O2 O 0.577282490 0.023314520 1.630636080 H1 H 0.425653260 0.024504390 2.342628070 H2 H 0.485550210 0.152925880 2.018111930 H3 H 0.352795750 0.016087100 2.688412090 H4 H 0.271799700 0.105958340 3.037770180 H5 H 0.282390690 0.042317620 3.009799520 H6 H 0.333668470 0.143158600 2.734738320 H7 H 0.560925910 0.154003110 1.663666440 H8 H 0.501028970 0.025581610 1.988182390 H9 H 0.633783510 0.162420390 1.317882540 H10 H 0.714779580 0.072549160 0.968524700 H11 H 0.704188610 0.136189870 0.996495160 H12 H 0.652910790 0.035348890 1.271556310 C21 C 0.545816380 0.894202880 1.818506010 C22 C 0.622688890 0.898989110 1.455769290 C23 C 0.542225590 0.930607910 1.823080590 C24 C 0.510326030 0.874857210 1.991957340 C25 C 0.616969720 0.935149230 1.470247700 C26 C 0.586984780 0.876401590 1.631103010 C27 C 0.651660110 0.956134160 1.300175630 C28 C 0.697126650 0.905334450 1.104228840 C29 C 0.691088820 0.941258740 1.120238300 C30 C 0.663116560 0.884653380 1.270892440 C31 C 0.467604440 0.927289610 2.175198170 C32 C 0.390731890 0.922503380 2.537934830 C33 C 0.471195190 0.890884580 2.170623530 C34 C 0.503094780 0.946635280 2.001747030 C35 C 0.396451060 0.886343260 2.523456430 C36 C 0.426436030 0.945090900 2.362601360 C37 C 0.361760680 0.865358320 2.693528300 C38 C 0.316294100 0.916158030 2.889475030 C39 C 0.322331940 0.880233740 2.873465570 C40 C 0.350304190 0.936839110 2.722811430 N3 N 0.577584610 0.949642090 1.650210650 N4 N 0.435836150 0.871850400 2.343493660 O3 O 0.590703230 0.844807020 1.624340830 O4 O 0.422717510 0.976685470 2.369363230 H13 H 0.574346730 0.975495600 1.657371250 H14 H 0.514449790 0.847074110 1.981887440 H15 H 0.647204240 0.983912890 1.311587220 H16 H 0.728200300 0.894041650 0.962229170 H17 H 0.717609310 0.957682370 0.990199800 H18 H 0.666331540 0.856841390 1.265261050 H19 H 0.439074090 0.845996890 2.336332930 H20 H 0.498971020 0.974418380 2.011816930 H21 H 0.366216500 0.837579600 2.682116840 H22 H 0.285220410 0.927450840 3.031474640 H23 H 0.295811390 0.863810120 3.003504210 H24 H 0.347089200 0.964651100 2.728443010 #END data_-190.418_quin_opt_62_23737__fort16 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 12.9873 _cell_length_b 106.1844 _cell_length_c 4.152 _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 0.337367650 0.571369710 0.175291430 C2 C 0.303720740 0.591459460 0.471873020 C3 C 0.231553170 0.570993910 0.090679690 C4 C 0.403157520 0.561829200 0.071248320 C5 C 0.199151750 0.590527790 0.379465320 C6 C 0.379050440 0.581816020 0.373484530 C7 C 0.128775480 0.599883140 0.476963370 C8 C 0.266149270 0.610935860 0.755437290 C9 C 0.162348980 0.609918120 0.662268370 C10 C 0.335451450 0.601763600 0.660181920 C11 C 0.260361820 0.551507640 -0.200287790 C12 C 0.294008700 0.531417880 -0.496869270 C13 C 0.366176280 0.551883420 -0.115675840 C14 C 0.194571950 0.561048150 -0.096244950 C15 C 0.398577690 0.532349550 -0.404461580 C16 C 0.218679030 0.541061320 -0.398481070 C17 C 0.468953970 0.522994210 -0.501959430 C18 C 0.331580160 0.511941470 -0.780433170 C19 C 0.435380450 0.512959220 -0.687264350 C20 C 0.262277980 0.521113740 -0.685177890 N1 N 0.166697620 0.580497090 0.194959460 N2 N 0.431031830 0.542380250 -0.219955920 O1 O 0.470732460 0.582298520 0.449270520 O2 O 0.126996970 0.540578820 -0.474266680 H1 H 0.091787480 0.580043170 0.131372750 H2 H 0.483551570 0.562477130 0.141414480 H3 H 0.048459640 0.599151230 0.405730620 H4 H 0.291342330 0.618851560 0.900695770 H5 H 0.107439970 0.617074780 0.735947430 H6 H 0.416176130 0.602172600 0.726609710 H7 H 0.505941990 0.542834180 -0.156369210 H8 H 0.114177890 0.560400210 -0.166411030 H9 H 0.549269800 0.523726110 -0.430726790 H10 H 0.306387080 0.504025770 -0.925691560 H11 H 0.490289430 0.505802540 -0.760943420 H12 H 0.181553310 0.520704730 -0.751605880 C21 C 0.837367650 0.928630290 0.304061430 C22 C 0.803720750 0.908540540 0.007479830 C23 C 0.731553170 0.929006090 0.388673150 C24 C 0.903157520 0.938170800 0.408104540 C25 C 0.699151750 0.909472210 0.099887520 C26 C 0.879050440 0.918183980 0.105868320 C27 C 0.628775480 0.900116870 0.002389460 C28 C 0.766149270 0.889064140 -0.276084450 C29 C 0.662348980 0.890081880 -0.182915540 C30 C 0.835451450 0.898236400 -0.180829070 C31 C 0.760361820 0.948492360 0.679640640 C32 C 0.794008700 0.968582120 0.976222130 C33 C 0.866176280 0.948116580 0.595028700 C34 C 0.694571950 0.938951850 0.575597800 C35 C 0.898577690 0.967650450 0.883814440 C36 C 0.718679030 0.958938680 0.877833930 C37 C 0.968953970 0.977005790 0.981312300 C38 C 0.831580160 0.988058530 1.259786030 C39 C 0.935380440 0.987040780 1.166617220 C40 C 0.762277970 0.978886260 1.164530750 N3 N 0.666697620 0.919502910 0.284393380 N4 N 0.931031830 0.957619750 0.699308780 O3 O 0.970732470 0.917701480 0.030082340 O4 O 0.626996970 0.959421180 0.953619530 H13 H 0.591787480 0.919956830 0.347980090 H14 H 0.983551570 0.937522870 0.337938380 H15 H 0.548459640 0.900848770 0.073622220 H16 H 0.791342330 0.881148440 -0.421342930 H17 H 0.607439970 0.882925220 -0.256594600 H18 H 0.916176130 0.897827400 -0.247256860 H19 H 1.005941990 0.957165820 0.635722070 H20 H 0.614177890 0.939599790 0.645763880 H21 H 1.049269790 0.976273890 0.910079660 H22 H 0.806387070 0.995974230 1.405044430 H23 H 0.990289430 0.994197460 1.240296290 H24 H 0.681553300 0.979295270 1.230958740 #END data_-190.367_quin_opt_62_7249__fort16 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,1/2+y,-z 4 1/2-x,-y,1/2+z _cell_length_a 12.9903 _cell_length_b 113.7947 _cell_length_c 4.1504 _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 0.739526400 0.951923220 0.310433780 C2 C 0.706032110 0.970675570 0.013871330 C3 C 0.633718770 0.951577940 0.394877570 C4 C 0.805218630 0.943009060 0.414274360 C5 C 0.601484270 0.969816970 0.106355440 C6 C 0.781285200 0.961671670 0.112370730 C7 C 0.531186380 0.978553050 0.008810840 C8 C 0.668579200 0.988846690 -0.270075180 C9 C 0.564804110 0.987909160 -0.176766170 C10 C 0.737815980 0.980285020 -0.174622580 C11 C 0.662332350 0.933374840 0.685196070 C12 C 0.695826640 0.914622490 0.981758700 C13 C 0.768139990 0.933720120 0.600752460 C14 C 0.596640110 0.942288990 0.581355420 C15 C 0.800374480 0.915481080 0.889274590 C16 C 0.620573540 0.923626380 0.883259150 C17 C 0.870672400 0.906745020 0.986819250 C18 C 0.733279590 0.896451370 1.265705480 C19 C 0.837054670 0.897388900 1.172396440 C20 C 0.664042800 0.905013050 1.170252860 N1 N 0.568975220 0.960461630 0.290995460 N2 N 0.832883520 0.924836420 0.704634570 O1 O 0.872958630 0.962116120 0.036680370 O2 O 0.528900140 0.923181940 0.958949940 H1 H 0.493997280 0.960020410 0.353523990 H2 H 0.885618570 0.943612180 0.344347610 H3 H 0.450887040 0.977878480 0.080107310 H4 H 0.693812140 0.996228410 -0.415486250 H5 H 0.509943780 0.994588730 -0.250632420 H6 H 0.818528030 0.980660090 -0.241031380 H7 H 0.907861470 0.925277650 0.642105840 H8 H 0.516240170 0.941685870 0.651282250 H9 H 0.950971730 0.907419580 0.915523000 H10 H 0.708046660 0.889069660 1.411116810 H11 H 0.891914990 0.890709330 1.246262920 H12 H 0.583330750 0.904637970 1.236661680 C21 C 0.260473600 0.048076780 0.689565620 C22 C 0.293967890 0.029324430 0.986128050 C23 C 0.366281230 0.048422060 0.605121810 C24 C 0.194781370 0.056990940 0.585725070 C25 C 0.398515730 0.030183020 0.893643920 C26 C 0.218714810 0.038328330 0.887628680 C27 C 0.468813620 0.021446940 0.991188490 C28 C 0.331420810 0.011153300 1.270074540 C29 C 0.435195890 0.012090830 1.176765510 C30 C 0.262184020 0.019714980 1.174621970 C31 C 0.337667650 0.066625160 0.314803320 C32 C 0.304173350 0.085377510 0.018240710 C33 C 0.231860010 0.066279880 0.399246960 C34 C 0.403359890 0.057711010 0.418643950 C35 C 0.199625510 0.084518920 0.110724850 C36 C 0.379426450 0.076373620 0.116740240 C37 C 0.129327590 0.093254980 0.013180220 C38 C 0.266720400 0.103548630 -0.265706040 C39 C 0.162945320 0.102611100 -0.172396980 C40 C 0.335957190 0.094986950 -0.170253450 N3 N 0.431024780 0.039538370 0.709003890 N4 N 0.167116480 0.075163580 0.295364880 O3 O 0.127041380 0.037883880 0.963319060 O4 O 0.471099850 0.076818050 0.041049420 H13 H 0.506002720 0.039979580 0.646475340 H14 H 0.114381430 0.056387820 0.655651830 H15 H 0.549112960 0.022121520 0.919892000 H16 H 0.306187870 0.003771590 1.415485610 H17 H 0.490056220 0.005411270 1.250631740 H18 H 0.181471980 0.019339910 1.241030790 H19 H 0.092138530 0.074722350 0.357893620 H20 H 0.483759820 0.058314120 0.348717100 H21 H 0.049028270 0.092580420 0.084476490 H22 H 0.291953330 0.110930340 -0.411117380 H23 H 0.108085000 0.109290670 -0.246263430 H24 H 0.416669240 0.095362030 -0.236662290 #END data_-190.279_quin_opt_33_600 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 16.1433 _cell_length_b 25.9168 _cell_length_c 3.9235 _cell_angle_alpha 117.0109 _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 0.641591570 0.498035930 0.546216600 C2 C 0.743844980 0.428378080 0.585171850 C3 C 0.694314880 0.544079080 0.785946880 C4 C 0.567475780 0.510196370 0.415065500 C5 C 0.793567560 0.476201380 0.823228080 C6 C 0.664384970 0.436939660 0.432799520 C7 C 0.869264060 0.466755940 0.964968750 C8 C 0.845534260 0.362952560 0.633940280 C9 C 0.894495650 0.410807880 0.870448110 C10 C 0.771157390 0.372076360 0.494359270 C11 C 0.597123130 0.613291820 0.756516460 C12 C 0.494869690 0.682949690 0.717561430 C13 C 0.544399780 0.567248690 0.516786400 C14 C 0.671238910 0.601131420 0.887667480 C15 C 0.445147110 0.635126390 0.479505200 C16 C 0.574329720 0.674388120 0.869933470 C17 C 0.369450620 0.644571800 0.337764610 C18 C 0.393180380 0.748375210 0.668793310 C19 C 0.344219000 0.700519880 0.432285480 C20 C 0.467557250 0.739251400 0.808374330 N1 N 0.767785270 0.531669680 0.915146910 N2 N 0.470929390 0.579658120 0.387586300 O1 O 0.619369070 0.396394650 0.224774390 O2 O 0.619345560 0.714933150 1.077959120 H1 H 0.804353580 0.565107120 1.084768950 H2 H 0.528947110 0.473695840 0.232310160 H3 H 0.907385000 0.503555150 1.147844060 H4 H 0.866096730 0.319358450 0.562325620 H5 H 0.952958620 0.404042350 0.981229740 H6 H 0.731457240 0.336447140 0.311194860 H7 H 0.434361120 0.546220630 0.217964120 H8 H 0.709767580 0.637631950 1.070422820 H9 H 0.331329630 0.607772650 0.154889450 H10 H 0.372617870 0.791969340 0.740408200 H11 H 0.285755970 0.707285460 0.321503990 H12 H 0.507257390 0.774880650 0.991538650 C21 C 0.358408430 0.386012860 -0.289852610 C22 C 0.256155030 0.455670710 0.167049700 C23 C 0.305685120 0.339969710 -0.326381260 C24 C 0.432524220 0.373852420 -0.493966330 C25 C 0.206432450 0.407847410 0.118166120 C26 C 0.335615030 0.447109130 -0.036692090 C27 C 0.130735950 0.417292840 0.316579420 C28 C 0.154465750 0.521096230 0.608371290 C29 C 0.105504360 0.473240910 0.557747170 C30 C 0.228842620 0.511972430 0.414047450 C31 C 0.402876870 0.270756970 -0.771088100 C32 C 0.505130310 0.201099110 -1.227990310 C33 C 0.455600220 0.316800100 -0.734559360 C34 C 0.328761090 0.282917380 -0.566974650 C35 C 0.554852890 0.248922410 -1.179106730 C36 C 0.425670280 0.209660670 -1.024248900 C37 C 0.630549380 0.239477000 -1.377519770 C38 C 0.606819620 0.135673590 -1.669311530 C39 C 0.655781010 0.183528910 -1.618687410 C40 C 0.532442750 0.144797390 -1.474987700 N3 N 0.232214740 0.352379110 -0.122724850 N4 N 0.529070620 0.304390670 -0.938216030 O3 O 0.380630940 0.487654150 -0.001447110 O4 O 0.380654440 0.169115640 -1.059493400 H13 H 0.195646420 0.318941670 -0.153727450 H14 H 0.471052900 0.410352960 -0.457718470 H15 H 0.092615000 0.380493640 0.278659500 H16 H 0.133903280 0.564690340 0.798321270 H17 H 0.047041390 0.480006430 0.709121940 H18 H 0.268542770 0.547601650 0.444658370 H19 H 0.565638880 0.337828160 -0.907213270 H20 H 0.290232420 0.246416840 -0.603222510 H21 H 0.668670380 0.276276150 -1.339600010 H22 H 0.627382130 0.092079460 -1.859261400 H23 H 0.714244030 0.176763340 -1.770062350 H24 H 0.492742610 0.109168140 -1.505598870 #END data_-190.243_quin_opt_33_514 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 6.6401 _cell_length_b 31.0537 _cell_length_c 6.9294 _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 0.870567400 0.040069970 0.713874050 C2 C 0.878830560 0.120580300 0.704518220 C3 C 0.869582620 0.039956210 0.509097930 C4 C 0.867132450 0.001170970 0.814195920 C5 C 0.877529040 0.118246940 0.500633000 C6 C 0.875315720 0.081161230 0.822956830 C7 C 0.880938980 0.156455890 0.390943260 C8 C 0.886948470 0.198677700 0.685870950 C9 C 0.885593140 0.195994410 0.483235160 C10 C 0.883551630 0.161220120 0.794014200 C11 C 0.861769090 -0.038116830 0.510735340 C12 C 0.853505790 -0.118627170 0.520091150 C13 C 0.862753740 -0.038003090 0.715511450 C14 C 0.865204110 0.000782150 0.410413440 C15 C 0.854807320 -0.116293810 0.723976380 C16 C 0.857020840 -0.079208110 0.401652530 C17 C 0.851397310 -0.154502730 0.833666150 C18 C 0.845387680 -0.196724560 0.538738430 C19 C 0.846743010 -0.194041270 0.741374220 C20 C 0.848784520 -0.159266980 0.430595190 N1 N 0.872937140 0.078703900 0.410493050 N2 N 0.859399290 -0.076750800 0.814116290 O1 O 0.876254230 0.081882580 1.000810710 O2 O 0.856081990 -0.079929470 0.223798640 H1 H 0.872507950 0.077827570 0.264903990 H2 H 0.867993570 0.002707400 0.970789420 H3 H 0.879930500 0.154598910 0.234301550 H4 H 0.890585960 0.229886150 0.756194750 H5 H 0.888248840 0.225230050 0.397243330 H6 H 0.884395460 0.161788900 0.950561170 H7 H 0.859828550 -0.075874430 0.959705400 H8 H 0.864342990 -0.000754280 0.253819940 H9 H 0.852405730 -0.152645800 0.990307810 H10 H 0.841750070 -0.227933030 0.468414610 H11 H 0.844087250 -0.223276950 0.827366000 H12 H 0.847940760 -0.159835780 0.274048180 C21 C 0.361768870 0.961883150 0.001913890 C22 C 0.353505700 0.881372820 -0.007441890 C23 C 0.362753690 0.961996900 -0.202862240 C24 C 0.365203810 1.000782160 0.102235730 C25 C 0.354807260 0.883706170 -0.211327120 C26 C 0.357020530 0.920791900 0.110996690 C27 C 0.351397340 0.845497220 -0.321016830 C28 C 0.345387780 0.803275410 -0.026089110 C29 C 0.346743150 0.805958700 -0.228724910 C30 C 0.348784600 0.840733000 0.082054110 C31 C 0.370567240 1.040069940 -0.201224870 C32 C 0.378830540 1.120580280 -0.191869120 C33 C 0.369582550 1.039956210 0.003551230 C34 C 0.367132230 1.001170960 -0.301546750 C35 C 0.377528980 1.118246930 0.012016110 C36 C 0.375315510 1.081161220 -0.310307710 C37 C 0.380938970 1.156455860 0.121705850 C38 C 0.386948660 1.198677670 -0.173221890 C39 C 0.385593300 1.195994390 0.029413910 C40 C 0.383551840 1.161220090 -0.281365110 N3 N 0.359399190 0.923249210 -0.301467090 N4 N 0.372936980 1.078703920 0.102156040 O3 O 0.356081980 0.920070550 0.288850570 O4 O 0.376254400 1.081882560 -0.488161600 H13 H 0.359828400 0.924125530 -0.447056150 H14 H 0.364342670 0.999245740 0.258829230 H15 H 0.352405850 0.847354180 -0.477658550 H16 H 0.341750280 0.772066970 0.044234710 H17 H 0.344087460 0.776723050 -0.314716720 H18 H 0.347940750 0.840164230 0.238601080 H19 H 0.372507700 1.077827560 0.247745160 H20 H 0.367993370 1.002707380 -0.458140250 H21 H 0.379930530 1.154598930 0.278347510 H22 H 0.390586300 1.229886130 -0.243545730 H23 H 0.388249050 1.225230080 0.115405670 H24 H 0.384395620 1.161788880 -0.437912110 #END data_-190.243_quin_opt_33_835 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 6.3698 _cell_length_b 31.3834 _cell_length_c 11.3311 _cell_angle_alpha 53.9441 _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 0.242052480 0.560841540 0.936919580 C2 C 0.213875400 0.464802530 1.140867280 C3 C 0.234117580 0.547678050 0.836748030 C4 C 0.259290670 0.613466260 0.885106300 C5 C 0.206837610 0.454326490 1.035382520 C6 C 0.232115590 0.519218540 1.096544210 C7 C 0.189378640 0.401912710 1.080838870 C8 C 0.186016210 0.371022450 1.334032830 C9 C 0.179172540 0.361041980 1.228251390 C10 C 0.203214780 0.422444330 1.289768620 C11 C 0.260907840 0.640330330 0.635346100 C12 C 0.289085070 0.736369350 0.431398360 C13 C 0.268842890 0.653493830 0.735517600 C14 C 0.243669590 0.587705640 0.687159300 C15 C 0.296122860 0.746845380 0.536883120 C16 C 0.270844670 0.681953350 0.475721380 C17 C 0.313581900 0.799259140 0.491426860 C18 C 0.316944470 0.830149410 0.238232850 C19 C 0.323788130 0.840129870 0.344014290 C20 C 0.299745900 0.778727530 0.282497070 N1 N 0.217074440 0.495343100 0.889007470 N2 N 0.285885960 0.705828810 0.683258080 O1 O 0.238772490 0.529913750 1.185158240 O2 O 0.264188130 0.671258140 0.387107350 H1 H 0.211340500 0.486932440 0.815725790 H2 H 0.264901020 0.621813760 0.965462270 H3 H 0.183995810 0.393940320 0.999630160 H4 H 0.177887190 0.338598210 1.449157360 H5 H 0.165674810 0.320804390 1.262025940 H6 H 0.209071480 0.431937040 1.367595120 H7 H 0.291619830 0.714239420 0.756539900 H8 H 0.238059240 0.579358130 0.606803320 H9 H 0.318964800 0.807231570 0.572635440 H10 H 0.325073630 0.862573660 0.123108280 H11 H 0.337285940 0.880367510 0.310239610 H12 H 0.293889140 0.769234850 0.204670470 C21 C 0.688422240 0.320259660 0.685077750 C22 C 0.675064680 0.382599040 0.754333640 C23 C 0.679869330 0.364310860 0.536258450 C24 C 0.698992270 0.269493080 0.721187810 C25 C 0.666810880 0.424793710 0.604065820 C26 C 0.686359930 0.327536230 0.803110520 C27 C 0.656054230 0.477063810 0.560499700 C28 C 0.661860640 0.445135500 0.814560820 C29 C 0.653690910 0.486798310 0.664870110 C30 C 0.672372180 0.393760790 0.857714300 C31 C 0.692755560 0.305464950 0.463696660 C32 C 0.706112980 0.243125560 0.394440750 C33 C 0.701308330 0.261413740 0.612515930 C34 C 0.682185600 0.356231510 0.427586550 C35 C 0.714366780 0.200930890 0.544708570 C36 C 0.694817940 0.298188370 0.345663840 C37 C 0.725123350 0.148660800 0.588274730 C38 C 0.719316800 0.180589100 0.334213590 C39 C 0.727486530 0.138926300 0.483904300 C40 C 0.708805270 0.231963810 0.291060110 N3 N 0.669319620 0.414592840 0.501253280 N4 N 0.711858120 0.211131750 0.647521050 O3 O 0.693707850 0.289743260 0.932952150 O4 O 0.687469670 0.335981330 0.215822220 H13 H 0.663734130 0.445321380 0.394691870 H14 H 0.705256110 0.236892220 0.836360470 H15 H 0.649721340 0.509433090 0.444990680 H16 H 0.659864480 0.453362700 0.895109670 H17 H 0.645432760 0.527238310 0.630036860 H18 H 0.678876020 0.360446250 0.971938090 H19 H 0.717443660 0.180403230 0.754082540 H20 H 0.675921760 0.388832380 0.312413890 H21 H 0.731456180 0.116291500 0.703783690 H22 H 0.721312820 0.172361900 0.253664710 H23 H 0.735744620 0.098486280 0.518737470 H24 H 0.702301500 0.265278350 0.176836270 #END data_-190.187_quin_opt_15_16175 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 44.6176 _cell_length_b 6.4048 _cell_length_c 12.6732 _cell_angle_alpha 90.0 _cell_angle_beta 58.9383 _cell_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 0.151561990 0.930402430 -0.110162720 C2 C 0.188451620 1.237357770 -0.126956380 C3 C 0.151299030 0.869179130 -0.002079410 C4 C 0.133822750 0.810592580 -0.152565320 C5 C 0.187185280 1.167806250 -0.018774930 C6 C 0.170508550 1.120859450 -0.178815820 C7 C 0.204585790 1.282233520 0.028787430 C8 C 0.224204910 1.532358460 -0.138146390 C9 C 0.222782820 1.461817810 -0.030537710 C10 C 0.207155230 1.420329460 -0.185114690 C11 C 0.115485330 0.569446050 0.018207930 C12 C 0.078595710 0.262490570 0.035001560 C13 C 0.115748300 0.630669210 -0.089875410 C14 C 0.133224540 0.689255820 0.060610570 C15 C 0.079862050 0.332042090 -0.073179890 C16 C 0.096538750 0.378988950 0.086861080 C17 C 0.062461560 0.217614900 -0.120742300 C18 C 0.042842460 -0.032510180 0.046191490 C19 C 0.044264550 0.038030470 -0.061417190 C20 C 0.059892130 0.079518820 0.093159790 N1 N 0.168980990 0.988873980 0.039433540 N2 N 0.098066320 0.510974280 -0.131388310 O1 O 0.171019580 1.176439740 -0.272850910 O2 O 0.096027760 0.323408460 0.180896060 H1 H 0.168379590 0.942491810 0.116610400 H2 H 0.134694010 0.862962360 -0.235622410 H3 H 0.203583690 1.228549770 0.111918190 H4 H 0.238568950 1.673344240 -0.183649140 H5 H 0.236086760 1.548792640 0.006961960 H6 H 0.207571250 1.469011010 -0.267858260 H7 H 0.098667730 0.557356670 -0.208565190 H8 H 0.132353290 0.636886040 0.143667670 H9 H 0.063463650 0.271298430 -0.203873040 H10 H 0.028478430 -0.173496100 0.091694210 H11 H 0.030960590 -0.048944570 -0.098916850 H12 H 0.059476090 0.030837190 0.175903410 #END data_-189.962_quin_opt_62_430 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 31.4155 _cell_length_b 13.306 _cell_length_c 6.9377 _cell_angle_alpha 78.4265 _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 0.711458290 0.061104310 0.644611220 C2 C 0.631838050 0.061387600 0.639141000 C3 C 0.711078370 0.065607800 0.438525720 C4 C 0.750157140 0.058912500 0.743650200 C5 C 0.633655130 0.065822580 0.433857240 C6 C 0.671095140 0.058739710 0.756403610 C7 C 0.595615580 0.068265890 0.325343190 C8 C 0.554580380 0.061948130 0.624179530 C9 C 0.556746530 0.066343270 0.420139600 C10 C 0.591873620 0.059510510 0.731182720 C11 C 0.788269340 0.065616070 0.436312220 C12 C 0.867889590 0.065332720 0.441782430 C13 C 0.788649280 0.061112520 0.642397710 C14 C 0.749570520 0.067807910 0.337273180 C15 C 0.866072520 0.060897740 0.647066180 C16 C 0.828632520 0.067980710 0.324519770 C17 C 0.904112040 0.058454390 0.755580290 C18 C 0.945147260 0.064772080 0.456743940 C19 C 0.942981100 0.060376940 0.660783870 C20 C 0.907854020 0.067209700 0.349740750 N1 N 0.672533580 0.067724570 0.341218310 N2 N 0.827194100 0.058995780 0.739705070 O1 O 0.670809530 0.054838550 0.935422350 O2 O 0.828918130 0.071881700 0.145501070 H1 H 0.673048320 0.071105240 0.194605840 H2 H 0.749014850 0.055448940 0.901322300 H3 H 0.597075180 0.071672180 0.167624140 H4 H 0.523894400 0.060473800 0.696467780 H5 H 0.527635300 0.068286820 0.335025660 H6 H 0.591687520 0.056089150 0.888748040 H7 H 0.826679310 0.055615140 0.886317590 H8 H 0.750712810 0.071271480 0.179601080 H9 H 0.902652490 0.055048060 0.913299280 H10 H 0.975833250 0.066246350 0.384455690 H11 H 0.972092380 0.058433360 0.745897760 H12 H 0.908040140 0.070631100 0.192175390 C21 C 0.287682840 0.688726240 0.072218610 C22 C 0.367294780 0.688318040 0.079826100 C23 C 0.287799930 0.684048000 0.278364040 C24 C 0.249111000 0.691164260 -0.027914230 C25 C 0.365215880 0.683618730 0.285139250 C26 C 0.328187890 0.691114070 -0.038514820 C27 C 0.403116410 0.681014510 0.394703560 C28 C 0.444532200 0.687778640 0.096817790 C29 C 0.442105790 0.683096690 0.300884790 C30 C 0.407376010 0.690316660 -0.011197520 C31 C 0.210607560 0.684393460 0.278434290 C32 C 0.130995600 0.684801600 0.270826840 C33 C 0.210490450 0.689071640 0.072288900 C34 C 0.249179370 0.681955480 0.378567150 C35 C 0.133074500 0.689500910 0.065513690 C36 C 0.170102480 0.682005670 0.389167740 C37 C 0.095174010 0.692105100 -0.044050640 C38 C 0.053758200 0.685340900 0.253835170 C39 C 0.056184600 0.690022850 0.049768170 C40 C 0.090914390 0.682802880 0.361850480 N3 N 0.326219880 0.681612440 0.376783440 N4 N 0.172070480 0.691507230 -0.026130480 O3 O 0.328701810 0.695185400 -0.217575000 O4 O 0.169588560 0.677934170 0.568227990 H13 H 0.325518390 0.678467940 0.523307740 H14 H 0.250454330 0.694717110 -0.185580840 H15 H 0.401455640 0.677403280 0.552444070 H16 H 0.475309910 0.689352190 0.025309490 H17 H 0.471108030 0.681085630 0.386785450 H18 H 0.407763070 0.693912910 -0.168808710 H19 H 0.172772010 0.694651770 -0.172654840 H20 H 0.247836040 0.678402630 0.536233760 H21 H 0.096834730 0.695716290 -0.201791080 H22 H 0.022980470 0.683767280 0.325343510 H23 H 0.027182320 0.692033870 -0.036132420 H24 H 0.090527300 0.679206660 0.519461690 #END data_-189.937_quin_opt_15_16952 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 35.6605 _cell_length_b 4.446 _cell_length_c 25.344 _cell_angle_alpha 90.0 _cell_angle_beta 46.3661 _cell_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 0.110497410 0.057080950 0.846176970 C2 C 0.132187200 -0.249383920 0.745339970 C3 C 0.162590630 0.158956030 0.796626210 C4 C 0.075627530 0.157811410 0.918133780 C5 C 0.183527200 -0.139477220 0.698731700 C6 C 0.092588600 -0.155744820 0.822340470 C7 C 0.220610150 -0.232798450 0.625337760 C8 C 0.155653770 -0.541755510 0.645188130 C9 C 0.206593350 -0.431142230 0.599313740 C10 C 0.119148270 -0.450636050 0.717292440 C11 C 0.143434910 0.460091520 0.892583680 C12 C 0.121745140 0.766556300 0.993420700 C13 C 0.091341710 0.358216350 0.942134460 C14 C 0.178304790 0.359361260 0.820626890 C15 C 0.070405130 0.656649600 1.040028970 C16 C 0.161343720 0.672917500 0.916420190 C17 C 0.033322180 0.749970630 1.113422890 C18 C 0.098278580 1.058927600 1.093572550 C19 C 0.047339000 0.948314320 1.139446940 C20 C 0.134784070 0.967808140 1.021468230 N1 N 0.196991860 0.057877330 0.725278350 N2 N 0.056940480 0.459295250 1.013482340 O1 O 0.047492260 -0.246610440 0.864612690 O2 O 0.206440090 0.763782740 0.874148000 H1 H 0.233815120 0.133779630 0.690989120 H2 H 0.036141800 0.074259260 0.954255030 H3 H 0.260038550 -0.148112650 0.589608270 H4 H 0.145233960 -0.697088820 0.624036830 H5 H 0.235488800 -0.501461760 0.542650310 H6 H 0.079437040 -0.530332550 0.754579070 H7 H 0.020117200 0.383392840 1.047771530 H8 H 0.217790520 0.442913410 0.784505640 H9 H -0.006106210 0.665284940 1.149152420 H10 H 0.108698390 1.214260830 1.114723870 H11 H 0.018443550 1.018633970 1.196110410 H12 H 0.174495300 1.047504850 0.984181630 #END data_-189.885_quin_opt_15_2556 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 16.6605 _cell_length_b 32.5999 _cell_length_c 6.9413 _cell_angle_alpha 96.6377 _cell_angle_beta 91.2714 _cell_angle_gamma 49.3699 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368844070 1.292187370 -0.181171150 C2 C 0.360242720 1.372189820 -0.123022040 C3 C 0.374076210 1.289695730 0.021932590 C4 C 0.370504170 1.254664060 -0.304306920 C5 C 0.365744210 1.367484120 0.077840910 C6 C 0.361557200 1.334340130 -0.264460160 C7 C 0.364350960 1.404227600 0.209861890 C8 C 0.352065370 1.449708810 -0.057103260 C9 C 0.357585860 1.444665360 0.142305160 C10 C 0.353445560 1.413685200 -0.187139800 C11 C 0.382483220 1.212069210 -0.027054540 C12 C 0.391084640 1.132066730 -0.085203650 C13 C 0.377251150 1.214560820 -0.230158280 C14 C 0.380823080 1.249592510 0.096081260 C15 C 0.385583150 1.136772430 -0.286066600 C16 C 0.389770050 1.169916450 0.056234490 C17 C 0.386976440 1.100028970 -0.418087600 C18 C 0.399262090 1.054547720 -0.151122460 C19 C 0.393741610 1.059591160 -0.350530880 C20 C 0.397881900 1.090571330 -0.021085910 N1 N 0.372427340 1.327075880 0.143265300 N2 N 0.378899990 1.177180650 -0.351490970 O1 O 0.356934610 1.337126920 -0.440481670 O2 O 0.394392820 1.167129590 0.232255980 H1 H 0.376048900 1.324573590 0.287219620 H2 H 0.366365810 1.258004550 -0.458746150 H3 H 0.368585720 1.400547980 0.364142420 H4 H 0.346802590 1.481593590 -0.107925450 H5 H 0.356542740 1.472765430 0.245373560 H6 H 0.349371100 1.416076530 -0.342111500 H7 H 0.375278390 1.179683000 -0.495445310 H8 H 0.384961440 1.246252020 0.250520480 H9 H 0.382741710 1.103708530 -0.572368110 H10 H 0.404524950 1.022662910 -0.100300260 H11 H 0.394784770 1.031491040 -0.453599250 H12 H 0.401956330 1.088179990 0.133885810 C21 C 0.123031010 0.786186070 0.759703200 C22 C 0.114062780 0.866352740 0.794290020 C23 C 0.118865340 0.787506850 0.555911250 C24 C 0.129372380 0.746765630 0.838295150 C25 C 0.110108990 0.865473920 0.590182670 C26 C 0.120771510 0.826306290 0.890632870 C27 C 0.103699340 0.904258660 0.501886200 C28 C 0.105245670 0.944159750 0.818303790 C29 C 0.101343120 0.942927860 0.615250880 C30 C 0.111511880 0.906142670 0.905476540 C31 C 0.127533650 0.709780900 0.514952810 C32 C 0.136501820 0.629614250 0.480365970 C33 C 0.131699260 0.708460140 0.718744740 C34 C 0.121192320 0.749201320 0.436360800 C35 C 0.140455600 0.630493070 0.684473320 C36 C 0.129793190 0.669660650 0.384023080 C37 C 0.146865210 0.591708370 0.772769840 C38 C 0.145318820 0.551807290 0.456352240 C39 C 0.149221370 0.553039170 0.659405150 C40 C 0.139052600 0.589824360 0.369179480 N3 N 0.112537180 0.826776610 0.478951700 N4 N 0.138027460 0.669190340 0.795704230 O3 O 0.124331610 0.825775470 1.067969660 O4 O 0.126232920 0.670191530 0.206686310 H13 H 0.109847600 0.826866750 0.333596380 H14 H 0.132378080 0.747204460 0.994930090 H15 H 0.100667720 0.903519820 0.345038970 H16 H 0.103321690 0.974703630 0.905275800 H17 H 0.096426280 0.972609340 0.545633520 H18 H 0.114665590 0.905605620 1.061530050 H19 H 0.140717070 0.669100230 0.941059620 H20 H 0.118186620 0.748762480 0.279725860 H21 H 0.149896810 0.592447180 0.929617010 H22 H 0.147242720 0.521263410 0.369380210 H23 H 0.154138170 0.523357670 0.729022440 H24 H 0.135898940 0.590361370 0.213125920 #END data_-189.877_quin_opt_1_1459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 12.7504 _cell_length_b 6.9335 _cell_length_c 14.3598 _cell_angle_alpha 119.2457 _cell_angle_beta 42.3686 _cell_angle_gamma 80.9939 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559501040 0.405420340 0.575696810 C2 C 1.001933730 0.003749220 0.293081730 C3 C 0.548360800 0.626202890 0.588610380 C4 C 0.350773890 0.496289640 0.706239500 C5 C 0.978522730 0.235089050 0.313883090 C6 C 0.791146560 0.077997330 0.424511540 C7 C 1.183077010 0.157660230 0.186206850 C8 C 1.430785170 -0.375854890 0.019304510 C9 C 1.405486040 -0.144026840 0.041295070 C10 C 1.230219340 -0.300503670 0.144516200 C11 C 0.119210140 1.023290220 0.862779460 C12 C -0.323222770 1.424961670 1.145394790 C13 C 0.130350150 0.802508000 0.849866140 C14 C 0.327937230 0.932420980 0.732236770 C15 C -0.299811770 1.193621840 1.124593430 C16 C -0.112435440 1.350713280 1.013964730 C17 C -0.504365980 1.271050610 1.252269670 C18 C -0.752074370 1.804566060 1.419172260 C19 C -0.726775240 1.572738020 1.397181700 C20 C -0.551508540 1.729214850 1.293960570 N1 N 0.756259750 0.534391410 0.458602160 N2 N -0.077548870 0.894319540 0.979874360 O1 O 0.804268890 -0.116976240 0.411078100 O2 O -0.125558160 1.545687460 1.027398660 H1 H 0.744369350 0.694798150 0.470062890 H2 H 0.367218990 0.320117580 0.691327110 H3 H 1.164734850 0.335727050 0.202417130 H4 H 1.606179140 -0.611224750 -0.094887220 H5 H 1.561960020 -0.201154380 -0.056353340 H6 H 1.241433890 -0.471824910 0.132888740 H7 H -0.065658170 0.733912420 0.968413390 H8 H 0.311492120 1.108593040 0.747149160 H9 H -0.486024120 1.092984170 1.236059630 H10 H -0.927468570 2.039936250 1.533364230 H11 H -0.883249520 1.629865940 1.494830350 H12 H -0.562723160 1.900536130 1.305588030 #END data_-189.835_quin_opt_33_6323 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 11.4437 _cell_length_b 6.9506 _cell_length_c 18.5478 _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 0.722596540 0.605608460 0.130926210 C2 C 0.902713460 0.595935550 0.054586830 C3 C 0.722316590 0.401455960 0.131154520 C4 C 0.635618640 0.705792570 0.167783340 C5 C 0.897436740 0.392680260 0.056892670 C6 C 0.814536230 0.714182890 0.091893840 C7 C 0.982900440 0.283160250 0.020721750 C8 C 1.077481160 0.577010640 -0.019416040 C9 C 1.071413710 0.375002350 -0.016785970 C10 C 0.993678870 0.684985330 0.016026710 C11 C 0.547731030 0.403424760 0.205255470 C12 C 0.367614040 0.413097640 0.281594820 C13 C 0.548010900 0.607577240 0.205027130 C14 C 0.634708890 0.303240620 0.168398380 C15 C 0.372890760 0.616352940 0.279288980 C16 C 0.455791300 0.294850300 0.244287880 C17 C 0.287427090 0.725872980 0.315459850 C18 C 0.192846290 0.432022570 0.355597620 C19 C 0.198913750 0.634030860 0.352967550 C20 C 0.276648580 0.324047880 0.320154860 N1 N 0.808931430 0.302983870 0.094418660 N2 N 0.461396020 0.706049290 0.241763040 O1 O 0.816178600 0.891492570 0.091110700 O2 O 0.454148820 0.117540610 0.245070920 H1 H 0.807072490 0.157843530 0.095437850 H2 H 0.639061340 0.861902730 0.166222240 H3 H 0.978701940 0.127002770 0.022553700 H4 H 1.147337730 0.646986960 -0.049027070 H5 H 1.136825260 0.289146970 -0.044444620 H6 H 0.994984800 0.841053710 0.015407280 H7 H 0.463255080 0.851189690 0.240743830 H8 H 0.631266190 0.147130460 0.169959480 H9 H 0.291625480 0.882030400 0.313627920 H10 H 0.122989650 0.362046230 0.385208620 H11 H 0.133502090 0.719886180 0.380626210 H12 H 0.275342620 0.167979460 0.320774350 C21 C 0.277403460 0.393358910 0.630926210 C22 C 0.097286540 0.403031830 0.554586830 C23 C 0.277683410 0.597511420 0.631154520 C24 C 0.364381360 0.293174800 0.667783340 C25 C 0.102563270 0.606287120 0.556892670 C26 C 0.185463770 0.284784490 0.591893840 C27 C 0.017099570 0.715807130 0.520721750 C28 C -0.077481160 0.421956750 0.480583960 C29 C -0.071413710 0.623965040 0.483214030 C30 C 0.006321130 0.313982060 0.516026710 C31 C 0.452268970 0.595542610 0.705255470 C32 C 0.632385970 0.585869710 0.781594820 C33 C 0.451989100 0.391390120 0.705027130 C34 C 0.365291110 0.695726750 0.668398380 C35 C 0.627109240 0.382614420 0.779288980 C36 C 0.544208700 0.704117060 0.744287880 C37 C 0.712572910 0.273094370 0.815459850 C38 C 0.807153710 0.566944780 0.855597620 C39 C 0.801086250 0.364936490 0.852967550 C40 C 0.723351420 0.674919470 0.820154860 N3 N 0.191068570 0.695983500 0.594418660 N4 N 0.538603980 0.292918070 0.741763040 O3 O 0.183821400 0.107474810 0.591110700 O4 O 0.545851180 0.881426750 0.745070920 H13 H 0.192927510 0.841123850 0.595437850 H14 H 0.360938660 0.137064640 0.666222240 H15 H 0.021298060 0.871964610 0.522553700 H16 H -0.147337730 0.351980440 0.450972930 H17 H -0.136825250 0.709820420 0.455555380 H18 H 0.005015200 0.157913670 0.515407280 H19 H 0.536744920 0.147777670 0.740743820 H20 H 0.368733810 0.851836910 0.669959490 H21 H 0.708374520 0.116936950 0.813627920 H22 H 0.877010350 0.636921110 0.885208620 H23 H 0.866497910 0.279081160 0.880626210 H24 H 0.724657380 0.830987890 0.820774350 #END data_-189.834_quin_opt_33_2354 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 13.2913 _cell_length_b 6.9347 _cell_length_c 16.6523 _cell_angle_alpha 105.6651 _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 0.875606830 0.378525560 0.653744410 C2 C 0.868328920 0.266011780 0.497920570 C3 C 0.872232680 0.174572470 0.654604210 C4 C 0.880757400 0.528367590 0.728729790 C5 C 0.865120040 0.065795370 0.503076610 C6 C 0.873768910 0.434581950 0.573858900 C7 C 0.859920930 -0.092502960 0.429454060 C8 C 0.861184660 0.147323610 0.346793060 C9 C 0.858015610 -0.051197980 0.352623190 C10 C 0.866263280 0.303119960 0.418967350 C11 C 0.879284440 0.276259590 0.805728210 C12 C 0.886562290 0.388773370 0.961552080 C13 C 0.882658530 0.480212670 0.804868440 C14 C 0.874133910 0.126417560 0.730742880 C15 C 0.889771160 0.588989780 0.956396040 C16 C 0.881122390 0.220203200 0.885613770 C17 C 0.894970240 0.747288110 1.030018540 C18 C 0.893706450 0.507461540 1.112679570 C19 C 0.896875490 0.705983130 1.106849440 C20 C 0.888627820 0.351665190 1.040505280 N1 N 0.867087490 0.026638800 0.579908190 N2 N 0.887803750 0.628146350 0.879564510 O1 O 0.876653830 0.610922270 0.571906520 O2 O 0.878237310 0.043862880 0.887566170 H1 H 0.864934960 -0.117360550 0.582050600 H2 H 0.883188690 0.682475740 0.725267470 H3 H 0.857460340 -0.246243490 0.433539850 H4 H 0.859627020 0.177411910 0.286157600 H5 H 0.854031520 -0.174378330 0.296295820 H6 H 0.868820680 0.458418460 0.417376330 H7 H 0.889956310 0.772145700 0.877422020 H8 H 0.871702620 -0.027690590 0.734205200 H9 H 0.897430800 0.901028640 1.025932830 H10 H 0.895264020 0.477373240 1.173315060 H11 H 0.900859560 0.829163480 1.163176890 H12 H 0.886070460 0.196366690 1.042096350 C21 C 0.115317310 -0.170911820 0.596700840 C22 C 0.107240320 -0.290645730 0.441037270 C23 C 0.118442800 0.028617960 0.589911980 C24 C 0.117711930 -0.206320580 0.675190110 C25 C 0.110624770 -0.088433970 0.438560850 C26 C 0.109468620 -0.342862120 0.521149130 C27 C 0.108397760 -0.042798620 0.361083150 C28 C 0.099477110 -0.397468590 0.289712600 C29 C 0.102890090 -0.195913860 0.287953950 C30 C 0.101679430 -0.442802600 0.365687170 C31 C 0.126271090 0.151972400 0.740610590 C32 C 0.134348150 0.271706360 0.896274180 C33 C 0.123145670 -0.047557330 0.747399470 C34 C 0.123876440 0.187381240 0.662121370 C35 C 0.130963700 0.069494590 0.898750600 C36 C 0.132119740 0.323922780 0.816162350 C37 C 0.133190750 0.023859170 0.976228250 C38 C 0.142111460 0.378529180 1.047598820 C39 C 0.138698480 0.176974440 1.049357480 C40 C 0.139909130 0.423863190 0.971624260 N3 N 0.116073960 0.062595180 0.511772840 N4 N 0.125514480 -0.081534470 0.825538670 O3 O 0.106681020 -0.517155110 0.525844380 O4 O 0.134907520 0.498215770 0.811467100 H13 H 0.118201010 0.205737960 0.508483880 H14 H 0.115194600 -0.361222980 0.677584570 H15 H 0.111005490 0.112660230 0.359304590 H16 H 0.095180240 -0.515868950 0.231903870 H17 H 0.101189300 -0.158986310 0.228601620 H18 H 0.099220270 -0.596108650 0.369947780 H19 H 0.123387390 -0.224677380 0.828827550 H20 H 0.126393770 0.342283650 0.659726910 H21 H 0.130583050 -0.131599560 0.978006890 H22 H 0.146408390 0.496929580 1.105407570 H23 H 0.140399310 0.140047010 1.108709880 H24 H 0.142368260 0.577169320 0.967363690 #END data_-189.806_quin_opt_33_5897 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 8.4205 _cell_length_b 8.3279 _cell_length_c 22.6124 _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 0.613344370 1.020551730 0.585144410 C2 C 0.670106540 1.242994080 0.656422930 C3 C 0.649061610 1.127588270 0.538164770 C4 C 0.569250750 0.862836490 0.572637680 C5 C 0.704078480 1.343585800 0.607621590 C6 C 0.622404760 1.074400670 0.647587270 C7 C 0.749405960 1.504327900 0.617356080 C8 C 0.726952910 1.463755910 0.723376470 C9 C 0.760448910 1.562752170 0.674541650 C10 C 0.682366920 1.305866790 0.713972250 C11 C 0.595495670 0.915727560 0.467345850 C12 C 0.538733390 0.693285220 0.396067310 C13 C 0.559778320 0.808691020 0.514325470 C14 C 0.639589330 1.073442730 0.479852540 C15 C 0.504761450 0.592693500 0.444868640 C16 C 0.586435320 0.861878550 0.404902960 C17 C 0.459433930 0.431951470 0.435134190 C18 C 0.481886880 0.472523460 0.329113780 C19 C 0.448390870 0.373527190 0.377948600 C20 C 0.526472870 0.630412580 0.338518000 N1 N 0.692696120 1.284010110 0.550925370 N2 N 0.516143860 0.652269110 0.501564840 O1 O 0.591823990 0.983114500 0.688958470 O2 O 0.617015840 0.953164790 0.363531750 H1 H 0.717813120 1.357885230 0.516804690 H2 H 0.542898520 0.784910220 0.609884420 H3 H 0.775460590 1.581437580 0.579804150 H4 H 0.736092150 1.511199320 0.767935920 H5 H 0.795534620 1.686813470 0.681518780 H6 H 0.655423070 1.225332730 0.750327230 H7 H 0.491026910 0.578394060 0.535685570 H8 H 0.665941560 1.151369000 0.442605810 H9 H 0.433379240 0.354841720 0.472686060 H10 H 0.472747530 0.425080050 0.284554310 H11 H 0.413305100 0.249465830 0.370971420 H12 H 0.553416760 0.710946560 0.302162990 C21 C 0.386655630 -0.703141080 0.085144410 C22 C 0.329893460 -0.925583430 0.156422930 C23 C 0.350938390 -0.810177620 0.038164770 C24 C 0.430749250 -0.545425840 0.072637680 C25 C 0.295921520 -1.026175150 0.107621590 C26 C 0.377595240 -0.756990020 0.147587270 C27 C 0.250594040 -1.186917250 0.117356080 C28 C 0.273047090 -1.146345260 0.223376470 C29 C 0.239551090 -1.245341520 0.174541650 C30 C 0.317633080 -0.988456140 0.213972250 C31 C 0.404504340 -0.598316910 -0.032654150 C32 C 0.461266610 -0.375874560 -0.103932690 C33 C 0.440221680 -0.491280360 0.014325470 C34 C 0.360410670 -0.756032070 -0.020147460 C35 C 0.495238550 -0.275282840 -0.055131360 C36 C 0.413564680 -0.544467900 -0.095097040 C37 C 0.540566070 -0.114540810 -0.064865810 C38 C 0.518113130 -0.155112800 -0.170886220 C39 C 0.551609130 -0.056116540 -0.122051400 C40 C 0.473527140 -0.313001920 -0.161482000 N3 N 0.307303880 -0.966599460 0.050925370 N4 N 0.483856150 -0.334858460 0.001564840 O3 O 0.408176010 -0.665703860 0.188958470 O4 O 0.382984160 -0.635754140 -0.136468250 H13 H 0.282186880 -1.040474580 0.016804690 H14 H 0.457101480 -0.467499570 0.109884420 H15 H 0.224539410 -1.264026930 0.079804150 H16 H 0.263907850 -1.193788670 0.267935920 H17 H 0.204465380 -1.369402820 0.181518780 H18 H 0.344576930 -0.907922080 0.250327230 H19 H 0.508973090 -0.260983410 0.035685570 H20 H 0.334058440 -0.833958340 -0.057394190 H21 H 0.566620760 -0.037431060 -0.027313930 H22 H 0.527252470 -0.107669400 -0.215445690 H23 H 0.586694910 0.067944830 -0.129028580 H24 H 0.446583240 -0.393535910 -0.197837010 #END