data_-187.062_CC1_alpha_14_668 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 17.4881 _cell_length_b 11.0386 _cell_length_c 28.35 _cell_angle_alpha 90.0 _cell_angle_beta 90.0869 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.171589450 -0.159583520 0.006885620 N2 N -0.008724930 -0.206976110 -0.191130570 N3 N -0.027218920 0.289997820 -0.071729040 N4 N 0.342420350 -0.173611240 0.000742180 N5 N 0.512133880 0.318694450 -0.063383010 N6 N 0.529765130 -0.157279970 -0.195184830 N7 N 0.254248690 0.282335950 -0.355872210 N8 N 0.066982490 -0.187944760 -0.285597310 N9 N 0.436029360 -0.191038750 -0.282813020 N10 N 0.232571140 0.506001450 -0.297574170 N11 N 0.430747830 0.531692310 -0.105535830 N12 N 0.062207830 0.513141570 -0.095794490 H1 H 0.460262960 -0.266958830 -0.154289020 H2 H 0.434075090 0.148588250 -0.024195770 H3 H 0.406346550 -0.210227090 -0.079796290 H4 H 0.045661870 0.238448050 -0.017664120 H5 H 0.103324270 0.042351690 -0.010088850 H6 H 0.073919090 -0.230318890 -0.116407130 H7 H -0.035127810 0.115581150 -0.131848460 H8 H 0.153527830 -0.274875740 -0.049700220 H9 H -0.051587190 -0.032096510 -0.192970400 H10 H 0.160752140 -0.291423850 -0.266266980 H11 H 0.451656230 -0.014825660 -0.306021670 H12 H 0.115008130 0.019062910 -0.315075640 H13 H 0.350790750 0.120277720 -0.328797680 H14 H 0.536601160 0.053483600 -0.156490900 H15 H 0.551930570 0.256302360 -0.127739850 H16 H 0.358706330 0.006008140 0.019367820 H17 H 0.291533110 -0.231388280 -0.275810760 H18 H 0.144849550 0.218127540 -0.343321190 H19 H 0.378041900 0.518244030 -0.190261300 H20 H 0.207655430 0.516933740 -0.081545810 H21 H 0.140203660 0.501427530 -0.226970330 H22 H 0.343592970 0.506235720 -0.272007330 H23 H 0.339695030 0.522663370 -0.059009870 H24 H 0.042733440 0.496843840 -0.167606030 H25 H 0.226952320 -0.331445090 0.009269910 H26 H 0.190819730 -0.273990380 0.063506590 H27 H 0.289730550 -0.113358370 0.064258050 H28 H 0.328165230 -0.262700680 0.064359970 H29 H -0.074395200 -0.157367560 -0.251475730 H30 H -0.086326280 -0.307657190 -0.229943050 H31 H 0.044508520 -0.361630580 -0.255920590 H32 H -0.016200580 -0.313828850 -0.302824700 H33 H -0.003846290 0.421306070 -0.018543210 H34 H -0.098729530 0.417292890 -0.041332340 H35 H -0.053685990 0.496784070 -0.118171990 H36 H -0.035275560 0.596013980 -0.069972880 H37 H 0.573483960 0.444166670 -0.106086290 H38 H 0.588928600 0.452527930 -0.044089370 H39 H 0.457490750 0.530499530 -0.032187180 H40 H 0.514729040 0.624664510 -0.068909150 H41 H 0.601085750 -0.276674720 -0.230224590 H42 H 0.507440830 -0.335148370 -0.220931020 H43 H 0.550865100 -0.127951240 -0.287982510 H44 H 0.533688680 -0.281347310 -0.304219710 H45 H 0.161780440 0.401996060 -0.370946170 H46 H 0.241115550 0.405917510 -0.410190040 H47 H 0.322255550 0.498788330 -0.348283930 H48 H 0.240634770 0.587346420 -0.363153520 C1 C 0.094131760 -0.102778200 -0.060009010 C2 C 0.062780650 -0.140335730 -0.102712810 C3 C 0.015856270 -0.062408470 -0.129140870 C4 C 0.000847760 0.053457160 -0.112192250 C5 C 0.032036590 0.092795340 -0.069152590 C6 C 0.078420310 0.014488150 -0.043411670 C7 C 0.143177810 -0.186415110 -0.032977300 C8 C -0.017655600 -0.101296190 -0.174416050 C9 C 0.016565360 0.215428390 -0.050928620 C10 C 0.415051380 -0.035232260 -0.047444850 C11 C 0.444572710 0.081391880 -0.051315440 C12 C 0.488744320 0.114944390 -0.090537270 C13 C 0.502802320 0.030125730 -0.125780090 C14 C 0.473451470 -0.087998490 -0.122413220 C15 C 0.429807310 -0.119771290 -0.083324790 C16 C 0.368819950 -0.067923860 -0.005912710 C17 C 0.520274940 0.238266980 -0.094959520 C18 C 0.488028460 -0.178523100 -0.159557800 C19 C 0.230722090 0.083196570 -0.324021280 C20 C 0.175374210 -0.001460180 -0.311554300 C21 C 0.196415190 -0.115764620 -0.294066610 C22 C 0.273582390 -0.143917900 -0.289238700 C23 C 0.330183440 -0.059518590 -0.301665490 C24 C 0.308371230 0.053309800 -0.318941820 C25 C 0.206983500 0.202534320 -0.342215510 C26 C 0.138215380 -0.206063140 -0.280752230 C27 C 0.412085820 -0.088521360 -0.296684660 C28 C 0.260967050 0.509530770 -0.214303590 C29 C 0.318248550 0.515537250 -0.180268000 C30 C 0.299913190 0.518256930 -0.132058370 C31 C 0.223511550 0.514925230 -0.118493160 C32 C 0.164992610 0.508871720 -0.152397700 C33 C 0.184132230 0.506118260 -0.200005400 C34 C 0.281816130 0.506920340 -0.264657800 C35 C 0.360138370 0.524439890 -0.095700260 C36 C 0.083875770 0.505643140 -0.138391260 C37 C 0.219096570 -0.248827770 0.030438320 C38 C 0.297615480 -0.195659050 0.042909940 C39 C -0.044395030 -0.235513830 -0.236010670 C40 C 0.014739100 -0.283214950 -0.271345400 C41 C -0.038188200 0.408561170 -0.050717140 C42 C -0.019181160 0.509387900 -0.086054900 C43 C 0.545595620 0.437156980 -0.071425920 C44 C 0.485174540 0.537231200 -0.066919780 C45 C 0.540206260 -0.253049040 -0.229631560 C46 C 0.517937410 -0.209845430 -0.279214580 C47 C 0.224521010 0.396828830 -0.373083350 C48 C 0.259527130 0.503569060 -0.345943310 #END data_-186.527_CC1_alpha_33_4310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 30.2399 _cell_length_b 11.7965 _cell_length_c 23.3415 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.832531790 0.811546980 0.627238280 N2 N 0.902256420 1.311521630 0.560226510 N3 N 0.882549240 0.927550200 0.364882760 N4 N 0.739604110 0.800086900 0.671472040 N5 N 0.586505520 0.810858080 0.478860640 N6 N 0.602470770 1.219061030 0.661860230 N7 N 0.681490410 1.540476050 0.367010820 N8 N 0.842999680 1.513521270 0.547297320 N9 N 0.642227020 1.445504220 0.634615660 N10 N 0.680686710 1.359347520 0.277072910 N11 N 0.602378850 0.875034110 0.356378860 N12 N 0.807173950 0.918732340 0.281635900 H1 H 0.658392910 1.160320550 0.703655380 H2 H 0.652893860 0.770932410 0.544899360 H3 H 0.694740920 0.984135000 0.683584320 H4 H 0.857087320 0.801363870 0.417055360 H5 H 0.846615410 0.817596380 0.518538580 H6 H 0.872120680 1.129537830 0.607050760 H7 H 0.894246150 1.106961760 0.425861010 H8 H 0.844420730 0.971357970 0.660648120 H9 H 0.907751800 1.284205430 0.472849470 H10 H 0.805475550 1.475858140 0.619069110 H11 H 0.612026460 1.457563680 0.555184280 H12 H 0.790943400 1.527816020 0.460325830 H13 H 0.649659500 1.497393110 0.467036670 H14 H 0.584073950 1.081432630 0.579622080 H15 H 0.560154770 0.967184450 0.500526820 H16 H 0.715783370 0.714298790 0.600455040 H17 H 0.726390700 1.462599280 0.620624520 H18 H 0.749826700 1.544082980 0.372937900 H19 H 0.618173680 1.083319920 0.330348350 H20 H 0.729768170 0.860325900 0.316910840 H21 H 0.743547110 1.212268580 0.274213410 H22 H 0.624356910 1.281299690 0.308598910 H23 H 0.660893230 0.784539560 0.350166930 H24 H 0.807292490 1.092108030 0.267555820 H25 H 0.819997580 0.834822650 0.716302390 H26 H 0.843130760 0.702434630 0.695296560 H27 H 0.773069370 0.648359620 0.647571740 H28 H 0.767127440 0.674783980 0.722269790 H29 H 0.922912430 1.451481410 0.509110220 H30 H 0.948201460 1.436930560 0.577584670 H31 H 0.877780460 1.487061550 0.625542050 H32 H 0.898184380 1.595426380 0.579505160 H33 H 0.865571970 0.771170820 0.324851560 H34 H 0.913938270 0.840895840 0.299368950 H35 H 0.868327410 0.993786640 0.256830820 H36 H 0.856444820 0.856923680 0.228620400 H37 H 0.533139970 0.871658710 0.427801850 H38 H 0.534359480 0.723476370 0.442156350 H39 H 0.600311330 0.700750730 0.380202900 H40 H 0.553355310 0.755327010 0.343381340 H41 H 0.569604230 1.314757680 0.722766260 H42 H 0.628207590 1.321985980 0.729048420 H43 H 0.572284070 1.424117120 0.632161640 H44 H 0.594356000 1.498698770 0.691977970 H45 H 0.717395700 1.564461500 0.289404870 H46 H 0.667027930 1.641184660 0.296857630 H47 H 0.623846190 1.463376390 0.289147330 H48 H 0.656992260 1.491960860 0.227797910 C1 C 0.857792290 0.967080840 0.568698500 C2 C 0.871465220 1.079700340 0.568031420 C3 C 0.884774970 1.131586570 0.516688000 C4 C 0.884178950 1.069113640 0.466131450 C5 C 0.870472270 0.955347740 0.466054970 C6 C 0.857379710 0.905229940 0.517280440 C7 C 0.844000680 0.914704500 0.623188510 C8 C 0.899326560 1.250826710 0.515507370 C9 C 0.869663700 0.888494430 0.412707830 C10 C 0.677849920 0.868832760 0.616055310 C11 C 0.649332760 0.846943590 0.570599290 C12 C 0.615190820 0.922970850 0.556875690 C13 C 0.610083720 1.021123540 0.589266130 C14 C 0.638573480 1.044484570 0.635304850 C15 C 0.672225620 0.968282640 0.648335210 C16 C 0.713421330 0.787606100 0.629462660 C17 C 0.584808670 0.900535030 0.508804500 C18 C 0.633435280 1.148224720 0.669885100 C19 C 0.719776200 1.514802530 0.456732730 C20 C 0.760636290 1.514025250 0.484142350 C21 C 0.763610700 1.495303760 0.543441740 C22 C 0.725116850 1.477343510 0.574808110 C23 C 0.683605060 1.477873390 0.547810940 C24 C 0.681236210 1.496562570 0.489032860 C25 C 0.717648870 1.534499920 0.394427570 C26 C 0.806739710 1.494295150 0.572875270 C27 C 0.642636480 1.458948450 0.580681770 C28 C 0.678920890 1.160736270 0.301514230 C29 C 0.652794250 1.070839780 0.320051540 C30 C 0.670696380 0.961569120 0.325865590 C31 C 0.715055220 0.943748680 0.312838630 C32 C 0.741884620 1.033560520 0.294066570 C33 C 0.723648540 1.141307630 0.288593780 C34 C 0.659271800 1.274530270 0.295732650 C35 C 0.643337480 0.865752860 0.345547600 C36 C 0.788882990 1.015489660 0.280007220 C37 C 0.819556070 0.768739700 0.683030910 C38 C 0.773432660 0.714783970 0.680668540 C39 C 0.917011830 1.427912960 0.554079710 C40 C 0.883534730 1.510437980 0.580516640 C41 C 0.880163560 0.854377720 0.315019680 C42 C 0.853651410 0.910715350 0.266749240 C43 C 0.554944860 0.797568610 0.432531910 C44 C 0.578633910 0.775104480 0.375531190 C45 C 0.600576010 1.318408540 0.698424420 C46 C 0.599995020 1.427520170 0.662673480 C47 C 0.683288120 1.559979900 0.305685010 C48 C 0.658020480 1.467470120 0.273087740 #END data_-184.964_CC1_alpha_14_6504 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 19.6607 _cell_length_b 22.705 _cell_length_c 26.8577 _cell_angle_alpha 90.0 _cell_angle_beta 28.7869 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.409216700 0.222215500 0.698979330 N2 N 0.832660410 0.217568590 0.615680400 N3 N 0.338760050 0.413017320 0.920591540 N4 N 0.224328560 0.115961170 0.806010620 N5 N -0.329534740 0.109711440 1.301384630 N6 N 0.158661770 -0.086053760 1.015689250 N7 N 0.258007420 0.106419470 1.208479840 N8 N 0.809011340 0.131518140 0.715043000 N9 N 0.373136030 -0.083208730 0.960154570 N10 N 0.047563930 0.204427850 1.335049140 N11 N -0.373803090 0.190211820 1.416791260 N12 N 0.068623970 0.405361590 1.151709750 H1 H 0.296514380 -0.053018610 0.874255680 H2 H -0.129926860 0.131617350 1.110915180 H3 H 0.248768700 0.029599940 0.851915640 H4 H 0.248746140 0.384183920 0.912397490 H5 H 0.336880910 0.304708100 0.805961930 H6 H 0.689847060 0.200380550 0.626987940 H7 H 0.544845490 0.343821970 0.810557470 H8 H 0.575157670 0.175637970 0.623774590 H9 H 0.739699620 0.285880000 0.714562510 H10 H 0.767435110 0.060200800 0.695894970 H11 H 0.228420330 -0.059247300 1.107193060 H12 H 0.605864420 0.141263100 0.908555280 H13 H 0.255101000 0.022502280 1.145802930 H14 H -0.057825170 -0.017632850 1.159251990 H15 H -0.269162320 0.038909680 1.306398740 H16 H 0.039868900 0.161075880 0.940652730 H17 H 0.571313610 -0.005642450 0.831025900 H18 H 0.429732490 0.160218830 1.083606860 H19 H -0.227176860 0.175687480 1.402564450 H20 H -0.118683060 0.328501190 1.247138980 H21 H 0.099507270 0.292059440 1.243713450 H22 H -0.105891010 0.152347710 1.400580590 H23 H -0.298915380 0.264049540 1.331918070 H24 H 0.167196670 0.377110610 1.153050940 H25 H 0.484431650 0.147642700 0.610503850 H26 H 0.432571180 0.210056450 0.608073430 H27 H 0.181692200 0.193328920 0.791072770 H28 H 0.260183320 0.133198100 0.708400720 H29 H 0.921191560 0.238600220 0.629616040 H30 H 1.041465420 0.218208050 0.504512780 H31 H 0.954131550 0.115387450 0.562864570 H32 H 1.026690440 0.139710950 0.573905980 H33 H 0.156183720 0.458864830 1.012251610 H34 H 0.291308430 0.501946390 0.953819540 H35 H 0.238466490 0.457784380 1.070017710 H36 H 0.092693650 0.495952400 1.136857610 H37 H -0.469306460 0.084532140 1.449467720 H38 H -0.548050640 0.108276910 1.443241220 H39 H -0.467770110 0.210559770 1.407071820 H40 H -0.581857700 0.182820750 1.527452110 H41 H 0.203789460 -0.175169450 0.989772950 H42 H 0.354953030 -0.130722060 0.880862000 H43 H 0.189541830 -0.136815130 1.085169900 H44 H 0.351218590 -0.173600090 0.968106290 H45 H 0.280935080 0.183172080 1.238701650 H46 H 0.217842250 0.118478990 1.309311890 H47 H -0.008608040 0.125214400 1.408732550 H48 H 0.027148800 0.187875890 1.423583510 C1 C 0.511357470 0.248706910 0.712608050 C2 C 0.616469910 0.236397100 0.679854100 C3 C 0.630042620 0.270414480 0.714564360 C4 C 0.536938160 0.316841030 0.782439030 C5 C 0.430248930 0.329861690 0.816254520 C6 C 0.418224030 0.295724090 0.781155890 C7 C 0.499496920 0.212306480 0.674956490 C8 C 0.741033650 0.257758180 0.680331060 C9 C 0.330970880 0.378899480 0.888267660 C10 C 0.065249290 0.084752700 0.973070780 C11 C -0.063114170 0.095100100 1.079087880 C12 C -0.109280450 0.058425350 1.147552030 C13 C -0.025026670 0.011360690 1.108291470 C14 C 0.104815900 0.000285610 1.001483660 C15 C 0.148996610 0.037036620 0.934716380 C16 C 0.111138860 0.123988790 0.903000040 C17 C -0.245102740 0.069021270 1.259990020 C18 C 0.194836580 -0.049464380 0.959123050 C19 C 0.423625930 0.085542420 1.036304130 C20 C 0.548537650 0.102594270 0.932983490 C21 C 0.603471760 0.070062980 0.857696600 C22 C 0.531500290 0.020308230 0.887410520 C23 C 0.405286940 0.002480010 0.991372830 C24 C 0.352306970 0.035192560 1.064990880 C25 C 0.368310610 0.120570950 1.113690950 C26 C 0.735705160 0.087771280 0.748047380 C27 C 0.328293930 -0.050176670 1.023600470 C28 C -0.060847440 0.229909110 1.326240790 C29 C -0.162914470 0.214828860 1.356696940 C30 C -0.185153070 0.250041920 1.328684050 C31 C -0.103834170 0.300480840 1.269877070 C32 C -0.000379200 0.316335980 1.238505920 C33 C 0.020417220 0.280942640 1.266815220 C34 C -0.039817030 0.192197080 1.356809940 C35 C -0.292850920 0.234436690 1.360399380 C36 C 0.086044070 0.369770140 1.176438890 C37 C 0.406835140 0.183575830 0.657491690 C38 C 0.259146610 0.157370010 0.744400390 C39 C 0.937267120 0.208983420 0.587369550 C40 C 0.937524930 0.144957600 0.605447320 C41 C 0.235133420 0.459777500 0.991657220 C42 C 0.159490520 0.456712890 1.090640070 C43 C -0.460476080 0.116162390 1.412916800 C44 C -0.476065570 0.178942880 1.443309510 C45 C 0.255592830 -0.133383150 0.965747170 C46 C 0.288865170 -0.133974200 1.000299940 C47 C 0.212941590 0.144203350 1.277956000 C48 C 0.059516270 0.164178870 1.369131090 #END data_-184.900_CC1_alpha_2_4322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2051 _cell_length_b 23.2703 _cell_length_c 19.6855 _cell_angle_alpha 104.9641 _cell_angle_beta 98.754 _cell_angle_gamma 29.9749 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.791344960 0.301573370 0.545797050 N2 N -0.112638750 0.793785710 0.729925780 N3 N 0.678582580 0.395331680 0.885885400 N4 N 0.934943330 0.325020620 0.472854700 N5 N 1.286006930 0.385773490 0.670602720 N6 N 0.468220670 0.810383230 0.532835300 N7 N -0.013458770 1.106071480 0.954485430 N8 N -0.343748770 1.025017970 0.769995100 N9 N 0.043521300 1.030428480 0.614225990 N10 N 0.344539710 0.915084430 1.027170000 N11 N 1.228919340 0.442691570 0.829689640 N12 N 0.867758390 0.410939770 0.967035140 H1 H 0.448744980 0.730270080 0.484231000 H2 H 1.203186640 0.322198940 0.599006130 H3 H 0.694718280 0.533156150 0.483083270 H4 H 0.897830740 0.275130860 0.796318630 H5 H 0.825337190 0.299158710 0.677701430 H6 H 0.210330920 0.617098980 0.635537300 H7 H 0.323507900 0.579608420 0.849179250 H8 H 0.485558630 0.464495940 0.538008100 H9 H -0.022286000 0.760512190 0.828911400 H10 H -0.264089210 1.001904920 0.671058280 H11 H 0.121816780 1.051383470 0.703821920 H12 H -0.228809120 1.056025670 0.864456550 H13 H 0.048480030 1.076172130 0.822452320 H14 H 0.777877410 0.671298790 0.600830760 H15 H 1.055739060 0.558642580 0.668272900 H16 H 1.160334090 0.242185140 0.535996200 H17 H -0.113786510 1.017030430 0.650824430 H18 H -0.134765930 1.085078160 0.961979030 H19 H 0.872814590 0.652641560 0.901497470 H20 H 1.069590100 0.379615690 0.899217010 H21 H 0.488175290 0.739123740 1.016427460 H22 H 0.546910570 0.855523720 0.964444120 H23 H 1.287630070 0.327041250 0.832331100 H24 H 0.587945660 0.590704260 1.015242320 H25 H 0.718170870 0.333269730 0.442666110 H26 H 0.913481420 0.186486670 0.447932550 H27 H 1.147317560 0.154263890 0.480090940 H28 H 1.066999790 0.186357230 0.395777410 H29 H -0.347590210 0.930096130 0.819788810 H30 H -0.406958070 0.907983710 0.741643740 H31 H -0.404849490 0.987379740 0.680096460 H32 H -0.589983710 1.091097510 0.758169140 H33 H 0.991061210 0.237616910 0.901065740 H34 H 0.811813130 0.291628220 0.953550650 H35 H 0.658337740 0.465848040 1.022278830 H36 H 0.922745710 0.326954190 1.028132380 H37 H 1.303594900 0.466791890 0.731003990 H38 H 1.539158180 0.312743200 0.687337370 H39 H 1.507414270 0.263014120 0.769453020 H40 H 1.516096670 0.335688580 0.813255870 H41 H 0.325210570 0.923876590 0.471943950 H42 H 0.213564700 0.910212120 0.477712440 H43 H 0.194877390 1.033634890 0.599077780 H44 H -0.002110590 1.105089150 0.546724420 H45 H -0.064129410 1.115362420 1.057469010 H46 H -0.114015770 1.213761500 1.052502890 H47 H 0.256971080 1.044388650 1.020433420 H48 H 0.193131430 1.060001570 1.104561540 C1 C 0.527552220 0.452153340 0.648168690 C2 C 0.318349490 0.564239300 0.672249900 C3 C 0.241998130 0.611647580 0.744838250 C4 C 0.378048930 0.545249980 0.792840130 C5 C 0.589671900 0.431959960 0.769418360 C6 C 0.662800450 0.386307290 0.697335170 C7 C 0.603564580 0.404514500 0.571689610 C8 C 0.020667170 0.730279940 0.770908630 C9 C 0.735075750 0.360993830 0.819863580 C10 C 0.955713780 0.417218510 0.538138780 C11 C 1.066750680 0.403374960 0.581891900 C12 C 1.004575470 0.494434630 0.605006200 C13 C 0.829718710 0.599416170 0.583740520 C14 C 0.715919550 0.614819210 0.539564310 C15 C 0.779613160 0.523733940 0.517135200 C16 C 1.024394600 0.320220670 0.514737770 C17 C 1.121181980 0.480617510 0.651361080 C18 C 0.530471220 0.725693550 0.516733320 C19 C -0.088674450 1.068348050 0.851928370 C20 C -0.171052340 1.053527690 0.827780870 C21 C -0.181365130 1.034921180 0.755165230 C22 C -0.107956770 1.031323140 0.707187340 C23 C -0.024357150 1.046137620 0.730672500 C24 C -0.015301660 1.064506640 0.802791010 C25 C -0.079514060 1.087561550 0.928431370 C26 C -0.268314120 1.019098660 0.729051750 C27 C 0.053770570 1.042488980 0.680247560 C28 C 0.662615580 0.710021920 0.961832400 C29 C 0.843354950 0.626693340 0.918340870 C30 C 0.992223990 0.506735450 0.895193850 C31 C 0.957418070 0.471591230 0.916245840 C32 C 0.775816070 0.554567630 0.960140310 C33 C 0.629815610 0.673074470 0.982540370 C34 C 0.509058950 0.835321600 0.985412770 C35 C 1.184114470 0.417738930 0.849026510 C36 C 0.737750850 0.518165930 0.982895440 C37 C 0.849308230 0.263629070 0.469694130 C38 C 1.015848050 0.224282340 0.453314980 C39 C -0.326501570 0.909218730 0.761363870 C40 C -0.425345240 1.008109050 0.738522650 C41 C 0.834921830 0.318484930 0.930758550 C42 C 0.814336130 0.385154670 0.992491820 C43 C 1.388254500 0.381953620 0.716335790 C44 C 1.422071970 0.348081920 0.784126370 C45 C 0.283553520 0.915571690 0.507523700 C46 C 0.125118090 1.028061360 0.569382790 C47 C -0.010993760 1.123683490 1.030593690 C48 C 0.204235340 1.035647170 1.046991890 #END data_-184.899_CC1_alpha_9_80 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 13.5466 _cell_length_b 22.6664 _cell_length_c 20.3369 _cell_angle_alpha 90.0 _cell_angle_beta 112.3562 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.314965640 0.046423840 0.459857210 N2 N 0.212984620 -0.159435150 0.644213820 N3 N 0.570807950 0.036942600 0.799955090 N4 N 0.134965310 0.129950500 0.386822360 N5 N 0.065835720 0.335885410 0.584341260 N6 N -0.299746280 0.139305570 0.446792360 N7 N -0.080690590 0.046342050 0.868544430 N8 N 0.021760610 -0.159357100 0.684282920 N9 N -0.335966000 0.036989720 0.528296350 N10 N 0.099387420 0.129844130 0.941136130 N11 N 0.168089520 0.335811520 0.743427810 N12 N 0.533849980 0.139346070 0.880990960 H1 H -0.218390690 0.089500390 0.398243470 H2 H 0.131088050 0.262675700 0.512826130 H3 H -0.046879940 0.113918760 0.397068670 H4 H 0.551866140 0.086457690 0.710333640 H5 H 0.433479370 0.062219450 0.591743670 H6 H 0.222064340 -0.086304590 0.549744470 H7 H 0.435313930 -0.048451690 0.763343800 H8 H 0.215761220 -0.025002510 0.452147530 H9 H 0.316674170 -0.130891350 0.743167480 H10 H -0.082366240 -0.131087900 0.585315000 H11 H -0.317002450 0.086623670 0.617836930 H12 H 0.012163960 -0.086372250 0.778663100 H13 H -0.198861030 0.062354950 0.736493930 H14 H -0.178042270 0.224591390 0.514692990 H15 H -0.080633560 0.307195310 0.582043280 H16 H 0.209589660 0.201230340 0.449884580 H17 H -0.200526750 -0.048368170 0.564989410 H18 H 0.019021420 -0.024814000 0.876116970 H19 H 0.103101730 0.262746210 0.815316500 H20 H 0.412012350 0.224600510 0.813078410 H21 H 0.280785080 0.113668490 0.930411600 H22 H 0.024741990 0.201247270 0.878331200 H23 H 0.314881020 0.307332370 0.746100880 H24 H 0.452369510 0.089332540 0.929253490 H25 H 0.200898980 0.025681020 0.356749570 H26 H 0.328659150 0.049937030 0.361989090 H27 H 0.292127590 0.150749800 0.394035510 H28 H 0.199858260 0.126634280 0.309748980 H29 H 0.215909750 -0.208746020 0.734131310 H30 H 0.200660050 -0.249493850 0.656031680 H31 H 0.018921530 -0.208736380 0.594439340 H32 H 0.034027600 -0.249437040 0.672556950 H33 H 0.666239680 0.114320070 0.815049540 H34 H 0.727397610 0.051703380 0.867603780 H35 H 0.611522920 0.062090790 0.936320220 H36 H 0.693447200 0.124843220 0.942104120 H37 H -0.004136410 0.385199920 0.644687630 H38 H 0.065445400 0.425947900 0.600975930 H39 H 0.238069530 0.385209110 0.683136550 H40 H 0.168476740 0.425896990 0.726894120 H41 H -0.459357100 0.124550900 0.385917540 H42 H -0.377203050 0.061890900 0.391755560 H43 H -0.431683200 0.114275670 0.513062400 H44 H -0.492657920 0.051506930 0.460778850 H45 H 0.033713730 0.025656050 0.971550670 H46 H -0.093933340 0.049920250 0.966557620 H47 H -0.057543080 0.150721480 0.934376400 H48 H 0.035110910 0.126611300 1.018531030 C1 C 0.323423370 -0.010171880 0.562291340 C2 C 0.284028160 -0.058725100 0.586426360 C3 C 0.323695040 -0.073191240 0.659030550 C4 C 0.403231300 -0.038364500 0.706993650 C5 C 0.443881280 0.010796800 0.683517400 C6 C 0.403698300 0.024529440 0.611419180 C7 C 0.280381380 0.004009280 0.485796750 C8 C 0.282536450 -0.124535050 0.685157830 C9 C 0.528034620 0.048015780 0.733921180 C10 C 0.051507970 0.186447430 0.452043550 C11 C 0.060456860 0.235048420 0.495742600 C12 C -0.021945900 0.249498620 0.518840790 C13 C -0.113218720 0.214564580 0.497613940 C14 C -0.123548180 0.165362250 0.453492450 C15 C -0.041181820 0.151658530 0.431078620 C16 C 0.139278160 0.172280570 0.428658330 C17 C -0.013222640 0.300897940 0.565138500 C18 C -0.219927260 0.128078990 0.430702890 C19 C -0.088995340 -0.010138370 0.766050350 C20 C -0.049672230 -0.058742810 0.741956860 C21 C -0.089206560 -0.073207910 0.669357480 C22 C -0.168528320 -0.038302800 0.621340990 C23 C -0.209116450 0.010909570 0.644771470 C24 C -0.169093590 0.024627190 0.716874540 C25 C -0.045907660 0.004054220 0.842537370 C26 C -0.048057710 -0.124599320 0.643301110 C27 C -0.293171510 0.048149100 0.594305340 C28 C 0.182546090 0.186338240 0.875736050 C29 C 0.173626440 0.235039490 0.832190610 C30 C 0.255966490 0.249487140 0.809027630 C31 C 0.347174560 0.214508370 0.830118380 C32 C 0.357457370 0.165199670 0.874067440 C33 C 0.275111920 0.151460700 0.896482670 C34 C 0.094970180 0.172218080 0.899332010 C35 C 0.247294480 0.300929670 0.762803330 C36 C 0.453886840 0.127962360 0.896863830 C37 C 0.266786950 0.056428100 0.383743400 C38 C 0.226091040 0.120025590 0.367293710 C39 C 0.178256430 -0.208644380 0.675706420 C40 C 0.056501560 -0.208615610 0.652865220 C41 C 0.652739780 0.076688500 0.844784010 C42 C 0.624737120 0.099739200 0.906491520 C43 C 0.066123050 0.385104370 0.630019590 C44 C 0.167812510 0.385078070 0.697810000 C45 C -0.390465170 0.099569310 0.421524920 C46 C -0.418098610 0.076605030 0.483409310 C47 C -0.032243370 0.056385800 0.944641330 C48 C 0.008527820 0.119981430 0.960968900 #END data_-184.055_CC1_alpha_14_7517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0957 _cell_length_b 18.3217 _cell_length_c 22.5679 _cell_angle_alpha 90.0 _cell_angle_beta 104.4796 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -1.008855030 -0.390988450 -0.656574650 N2 N -0.957290880 -0.043850680 -0.610636850 N3 N -0.836098140 -0.191418990 -0.840860420 N4 N -1.215479490 -0.446142600 -0.684993770 N5 N -1.465568350 -0.402750860 -0.964231870 N6 N -1.595726070 -0.236576250 -0.744947930 N7 N -1.399225010 0.107905160 -0.914511790 N8 N -1.123324060 0.062968840 -0.642004860 N9 N -1.556517400 -0.078174210 -0.715540290 N10 N -1.325217240 0.039965460 -1.015081290 N11 N -1.402817630 -0.305977160 -1.054496630 N12 N -0.960140570 -0.183506430 -0.969625480 H1 H -1.480984180 -0.272315690 -0.674402880 H2 H -1.342400030 -0.434751650 -0.862589090 H3 H -1.356547800 -0.356477840 -0.685837300 H4 H -0.878380100 -0.296979260 -0.826769620 H5 H -0.941169230 -0.335240340 -0.742346100 H6 H -0.994167950 -0.181545920 -0.610840210 H7 H -0.876448430 -0.108374650 -0.758408310 H8 H -1.034078930 -0.307368810 -0.600641910 H9 H -0.907400700 -0.019900920 -0.687325500 H10 H -1.218730520 -0.002557250 -0.609289510 H11 H -1.593004040 -0.045518460 -0.806308370 H12 H -1.202992080 0.093459440 -0.754839810 H13 H -1.491879320 0.028522570 -0.853244410 H14 H -1.571358190 -0.287625440 -0.846417900 H15 H -1.565131420 -0.327934410 -0.946444370 H16 H -1.218720220 -0.473124130 -0.774612540 H17 H -1.380519860 -0.035706500 -0.665907190 H18 H -1.260239050 0.128705740 -0.860006370 H19 H -1.409566530 -0.166316090 -1.043156210 H20 H -1.120155160 -0.257682440 -1.000125590 H21 H -1.158858100 -0.026279620 -0.989048230 H22 H -1.435428320 -0.037629700 -1.036030600 H23 H -1.257603650 -0.338604250 -1.028253690 H24 H -0.995615010 -0.074644370 -0.962761300 H25 H -1.073038200 -0.420262700 -0.583868310 H26 H -0.986048260 -0.482199820 -0.600707090 H27 H -1.101397320 -0.515039850 -0.699168460 H28 H -1.147357540 -0.534083010 -0.634155320 H29 H -0.928631020 0.067903010 -0.625693010 H30 H -0.897747110 0.037060160 -0.548440640 H31 H -1.073488720 0.023735670 -0.550618170 H32 H -1.039764530 0.114474330 -0.564858290 H33 H -0.819830280 -0.271680310 -0.905927170 H34 H -0.726420830 -0.204147500 -0.886229470 H35 H -0.841663220 -0.109136380 -0.939594240 H36 H -0.823743190 -0.181454780 -0.988354100 H37 H -1.572087490 -0.360923860 -1.040945360 H38 H -1.539873630 -0.454575980 -1.043807870 H39 H -1.374751090 -0.420266540 -1.054203460 H40 H -1.471701750 -0.386387720 -1.114387400 H41 H -1.708916890 -0.216929210 -0.703720400 H42 H -1.591140920 -0.197170470 -0.655453380 H43 H -1.695922690 -0.111527190 -0.770087730 H44 H -1.689567930 -0.086800360 -0.692909740 H45 H -1.301818890 0.167395020 -0.955085150 H46 H -1.427311000 0.193859980 -0.975935270 H47 H -1.472293150 0.078548580 -1.033417690 H48 H -1.387664390 0.132755940 -1.061018170 C1 C -0.971577800 -0.265318640 -0.673198940 C2 C -0.969475350 -0.194100480 -0.651494690 C3 C -0.935230670 -0.136671760 -0.681797500 C4 C -0.903206040 -0.151616180 -0.734058080 C5 C -0.904835750 -0.223196620 -0.756574110 C6 C -0.939002840 -0.279459010 -0.726024130 C7 C -1.007861670 -0.324570690 -0.640501300 C8 C -0.932675180 -0.061035040 -0.659184950 C9 C -0.871196980 -0.239573600 -0.811951390 C10 C -1.339707010 -0.400307560 -0.770688520 C11 C -1.377144390 -0.402160080 -0.833863380 C12 C -1.460991190 -0.361747630 -0.861995470 C13 C -1.506621740 -0.319470920 -0.825972200 C14 C -1.469801960 -0.317011770 -0.762135900 C15 C -1.386677700 -0.357375330 -0.734988810 C16 C -1.251547700 -0.443214000 -0.742393750 C17 C -1.501216670 -0.363354670 -0.928885980 C18 C -1.517617360 -0.272399670 -0.723569240 C19 C -1.346498430 0.065183170 -0.810342410 C20 C -1.271451420 0.065392450 -0.756889060 C21 C -1.282592700 0.029168090 -0.704195560 C22 C -1.369849190 -0.007234270 -0.705856560 C23 C -1.446343330 -0.007974160 -0.759437010 C24 C -1.434127110 0.028190400 -0.811238450 C25 C -1.332725160 0.103570210 -0.864990660 C26 C -1.203518010 0.029056970 -0.647349320 C27 C -1.539066520 -0.046379240 -0.761638300 C28 C -1.291013500 -0.088903080 -1.016729870 C29 C -1.330904550 -0.158401540 -1.028941910 C30 C -1.270067430 -0.220071520 -1.023136350 C31 C -1.168908420 -0.211087010 -1.004979710 C32 C -1.127450940 -0.141316710 -0.992483220 C33 C -1.188747870 -0.080802610 -0.998393900 C34 C -1.356559440 -0.025113390 -1.023252180 C35 C -1.311542960 -0.293961160 -1.035871110 C36 C -1.020369260 -0.131205020 -0.973384500 C37 C -1.046177280 -0.444894420 -0.621073190 C38 C -1.128437270 -0.490153580 -0.662136610 C39 C -0.951819670 0.032346110 -0.592604700 C40 C -1.050538370 0.059157940 -0.583882080 C41 C -0.805523800 -0.213559260 -0.894974280 C42 C -0.856208810 -0.167241460 -0.950515540 C43 C -1.511038300 -0.400076190 -1.029400490 C44 C -1.435618930 -0.380944110 -1.065576100 C45 C -1.636492750 -0.194427070 -0.702790130 C46 C -1.650323690 -0.114299810 -0.722813230 C47 C -1.377608500 0.146968860 -0.965506710 C48 C -1.396354270 0.098668950 -1.022795770 #END data_-182.912_CC1_alpha_14_7565 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 17.4953 _cell_length_b 11.5877 _cell_length_c 79.9749 _cell_angle_alpha 90.0 _cell_angle_beta 159.8115 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.827534960 2.830912400 0.199175040 N2 N -0.204768930 2.931163340 0.002435190 N3 N 0.108884100 2.421501440 0.044478860 N4 N 1.133813950 2.856330810 0.291316620 N5 N 1.162948730 2.423650130 0.348079970 N6 N 0.801159430 2.917609310 0.299214620 N7 N -0.350484060 2.540507550 0.061757170 N8 N -0.394625030 2.949321030 -0.002025410 N9 N 0.319545960 2.973202640 0.204560110 N10 N -0.218787830 2.308813300 0.075490490 N11 N 0.829670450 2.232085600 0.279501930 N12 N 0.163487940 2.224452060 0.079609760 H1 H 0.827615740 3.003219940 0.281994210 H2 H 1.175618440 2.566303330 0.326020080 H3 H 0.978231160 2.921599960 0.287830250 H4 H 0.444953750 2.456341590 0.112149880 H5 H 0.609223890 2.642132270 0.150374430 H6 H 0.218453470 2.933072760 0.085309980 H7 H -0.092595750 2.605611780 0.012787450 H8 H 0.610743250 2.957487950 0.162832180 H9 H -0.317680200 2.764337390 -0.024483630 H10 H -0.133296870 3.045989180 0.060879210 H11 H 0.243009790 2.815740070 0.199666750 H12 H -0.435715220 2.766841710 0.007635380 H13 H -0.048413610 2.689984570 0.130732320 H14 H 0.920256280 2.706332390 0.319350820 H15 H 1.021776350 2.506377930 0.339433780 H16 H 1.204893870 2.681696620 0.307257250 H17 H 0.074193310 3.000333010 0.128160900 H18 H -0.506043410 2.590360700 0.007889830 H19 H 0.433642740 2.269990630 0.208828310 H20 H 0.490408900 2.224737880 0.167413690 H21 H -0.146512030 2.284020000 0.058808440 H22 H 0.082695070 2.306624080 0.149747900 H23 H 0.820568860 2.219628170 0.251801820 H24 H -0.123419510 2.262694220 0.033779080 H25 H 0.965776270 2.995452060 0.233273140 H26 H 1.079113000 2.920983700 0.239056600 H27 H 1.247742780 2.775136580 0.292408980 H28 H 1.342502380 2.918201600 0.315694860 H29 H -0.548854190 2.900682950 -0.064281700 H30 H -0.474811330 3.034481680 -0.058479330 H31 H -0.308803470 3.101829920 0.002200630 H32 H -0.595991540 3.068849850 -0.055145620 H33 H 0.321611010 2.281276790 0.081907360 H34 H 0.061196100 2.287057250 0.018031720 H35 H -0.133816980 2.240487990 0.004408870 H36 H 0.056470400 2.131885120 0.037034700 H37 H 1.112367840 2.323268680 0.359684400 H38 H 1.358259500 2.295555180 0.398562040 H39 H 1.138307710 2.210252590 0.330346020 H40 H 1.105298810 2.137146110 0.342988260 H41 H 0.831072140 3.046146510 0.323180980 H42 H 0.693320670 3.092616930 0.276403910 H43 H 0.511543390 2.922258930 0.265083040 H44 H 0.443445690 3.071314390 0.249490480 H45 H -0.596674600 2.427234820 0.001460570 H46 H -0.583643100 2.441376230 0.026279950 H47 H -0.224688360 2.337904600 0.100581670 H48 H -0.445078250 2.254533980 0.046805050 C1 C 0.436959980 2.795138240 0.122603620 C2 C 0.232568670 2.842981950 0.084706220 C3 C 0.039293020 2.775561770 0.044686150 C4 C 0.053794030 2.659747100 0.043202610 C5 C 0.258803280 2.610102360 0.081152190 C6 C 0.448689390 2.678078650 0.120539530 C7 C 0.637207800 2.867866100 0.164170620 C8 C -0.178057780 2.825391980 0.004343370 C9 C 0.275942650 2.487452300 0.079952060 C10 C 1.083681010 2.746283580 0.306343120 C11 C 1.109939960 2.639362340 0.319400640 C12 C 1.051790120 2.623470200 0.324310260 C13 C 0.966878810 2.716075200 0.315908060 C14 C 0.939388840 2.824589560 0.302717130 C15 C 0.997825220 2.838879480 0.298013100 C16 C 1.145889410 2.760468630 0.301410190 C17 C 1.078999640 2.510536650 0.338130690 C18 C 0.849597950 2.923242010 0.293742440 C19 C -0.255444770 2.716227260 0.066782150 C20 C -0.305308320 2.788596710 0.043180560 C21 C -0.187650150 2.891773900 0.064881610 C22 C -0.019531340 2.921283230 0.110503810 C23 C 0.032900010 2.849217420 0.134825050 C24 C -0.085278980 2.747315560 0.112817300 C25 C -0.381439410 2.608380420 0.043171950 C26 C -0.239182720 2.969010350 0.040180400 C27 C 0.210707920 2.879757530 0.183165500 C28 C 0.127162130 2.279305620 0.132059010 C29 C 0.355045250 2.265651300 0.180517810 C30 C 0.488903850 2.245866770 0.193925540 C31 C 0.391251660 2.239936080 0.158140220 C32 C 0.161474710 2.253517460 0.109058270 C33 C 0.031267790 2.273180130 0.096393220 C34 C -0.009444510 2.299853920 0.118996060 C35 C 0.730529360 2.231443540 0.245157420 C36 C 0.056362400 2.247062110 0.070866450 C37 C 1.013427570 2.910000430 0.238250880 C38 C 1.199471630 2.860351510 0.287355390 C39 C -0.426311250 2.970974030 -0.039043210 C40 C -0.430802960 3.031285080 -0.022893190 C41 C 0.144971330 2.302022990 0.047199420 C42 C 0.042953870 2.219903500 0.039181290 C43 C 1.181819420 2.316625400 0.361259720 C44 C 1.068251660 2.217170080 0.328625040 C45 C 0.713689420 3.020058740 0.289328730 C46 C 0.491072710 2.994591480 0.252098490 C47 C -0.483768220 2.436544760 0.035359720 C48 C -0.336802950 2.328891760 0.066793830 #END data_-182.705_CC1_alpha_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 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 11.0331 _cell_length_b 28.8215 _cell_length_c 17.4135 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.397629270 0.995689960 0.168470770 N2 N 0.448221840 1.190089300 -0.012893300 N3 N -0.055752300 1.076552910 -0.023778050 N4 N 0.418801450 1.001589940 0.339768530 N5 N -0.063348010 1.068468140 0.518155190 N6 N 0.420243990 1.194363670 0.528535700 N7 N -0.021924400 1.355876230 0.259290470 N8 N 0.437176540 1.283125600 0.063620120 N9 N 0.454861880 1.280294000 0.434075870 N10 N -0.249513240 1.300295890 0.240974740 N11 N -0.277377220 1.111602450 0.439938140 N12 N -0.274056010 1.101946680 0.069618810 H1 H 0.524996790 1.153301280 0.456918710 H2 H 0.101578890 1.028615430 0.436986200 H3 H 0.462200050 1.080496070 0.403535470 H4 H -0.004133190 1.022967110 0.048453150 H5 H 0.193863850 1.013974090 0.103196200 H6 H 0.470939260 1.116405810 0.069546300 H7 H 0.121502920 1.134314870 -0.034375720 H8 H 0.515170230 1.050440820 0.148616880 H9 H 0.271730900 1.193273310 -0.053128570 H10 H 0.543382680 1.263289260 0.156067830 H11 H 0.280495680 1.304492270 0.452628700 H12 H 0.233639570 1.313724260 0.115205480 H13 H 0.142563550 1.327965670 0.353569450 H14 H 0.207725260 1.157956500 0.538682470 H15 H 0.004012680 1.131263810 0.557250680 H16 H 0.238857810 0.984673460 0.358948160 H17 H 0.489072350 1.273119530 0.288346920 H18 H 0.037254590 1.343051900 0.148404950 H19 H -0.261583390 1.194829150 0.386989170 H20 H -0.272788200 1.087936370 0.215673660 H21 H -0.252336860 1.230843280 0.148017030 H22 H -0.246656940 1.275133590 0.352386240 H23 H -0.274428590 1.065793760 0.348280540 H24 H -0.254764080 1.172444880 0.049960140 H25 H 0.571572870 0.991991740 0.221303300 H26 H 0.509827400 0.939109320 0.185829240 H27 H 0.353109230 0.939607020 0.287696440 H28 H 0.503977900 0.938332520 0.323898160 H29 H 0.399161750 1.249834780 -0.077902970 H30 H 0.547840650 1.227486590 -0.092327720 H31 H 0.608402310 1.252587450 0.038219590 H32 H 0.560641060 1.299099490 -0.021866790 H33 H -0.188918250 1.025269880 0.001670970 H34 H -0.187497160 1.047667940 -0.093604180 H35 H -0.261151520 1.123847400 -0.046948320 H36 H -0.362176010 1.077218740 -0.026982860 H37 H -0.184124420 1.111433020 0.581843850 H38 H -0.195125410 1.050525580 0.597350970 H39 H -0.278969470 1.039454550 0.466611540 H40 H -0.368917710 1.076293290 0.525659280 H41 H 0.544325030 1.227876540 0.598307140 H42 H 0.598569610 1.218297570 0.503336910 H43 H 0.396633160 1.285849300 0.550385880 H44 H 0.550192990 1.300621990 0.530725990 H45 H -0.144482830 1.371652940 0.168398670 H46 H -0.143174530 1.410262440 0.248194950 H47 H -0.236055030 1.350092390 0.331008020 H48 H -0.327089650 1.365423020 0.250509560 C1 C 0.341245870 1.061934860 0.091755810 C2 C 0.379793840 1.103643620 0.059771620 C3 C 0.301382590 1.130251650 0.013962100 C4 C 0.184029740 1.114492060 0.000708410 C5 C 0.143677020 1.072466960 0.032557420 C6 C 0.222482710 1.046531800 0.077819540 C7 C 0.425419680 1.034688160 0.139602940 C8 C 0.341309500 1.174479190 -0.020207200 C9 C 0.019471420 1.055506110 0.018944550 C10 C 0.285857120 1.050046450 0.415000730 C11 C 0.170617650 1.054758750 0.446510130 C12 C 0.140890120 1.093584740 0.491476600 C13 C 0.228119700 1.127578260 0.504310910 C14 C 0.344892480 1.123349570 0.472949800 C15 C 0.372868390 1.084668600 0.428541570 C16 C 0.314520130 1.008955540 0.367975060 C17 C 0.019061600 1.098891520 0.525111410 C18 C 0.437948490 1.159168670 0.486218080 C19 C 0.174598140 1.323001170 0.232421960 C20 C 0.256387940 1.310089550 0.175475760 C21 C 0.370611620 1.291994380 0.194737270 C22 C 0.401592340 1.287011950 0.271750690 C23 C 0.320107890 1.299881810 0.329950820 C24 C 0.207318340 1.317757730 0.309891010 C25 C 0.055270680 1.341831030 0.210534020 C26 C 0.457884680 1.278205830 0.134835910 C27 C 0.352119150 1.294741460 0.411704300 C28 C -0.256282700 1.218427020 0.269361950 C29 C -0.261789430 1.184991460 0.326893990 C30 C -0.267773710 1.137605170 0.308426420 C31 C -0.268205700 1.124252990 0.231639480 C32 C -0.262708250 1.157559530 0.172864030 C33 C -0.256689700 1.204353460 0.192137250 C34 C -0.250194620 1.267922750 0.290359550 C35 C -0.273461350 1.101886390 0.368911710 C36 C -0.263454830 1.143775120 0.091343910 C37 C 0.487531600 0.971821100 0.214690720 C38 C 0.436844490 0.959956850 0.294343740 C39 C 0.477692040 1.234009590 -0.049064900 C40 C 0.529609760 1.268375100 0.009617420 C41 C -0.175854960 1.056817670 -0.032942080 C42 C -0.274064240 1.092354380 -0.012173820 C43 C -0.180049270 1.077297280 0.553658920 C44 C -0.282770980 1.073659170 0.494586820 C45 C 0.518237500 1.227489400 0.537562190 C46 C 0.476750090 1.276592830 0.516000840 C47 C -0.136697930 1.373702560 0.231310200 C48 C -0.243463620 1.347839680 0.268102080 #END data_-182.565_CC1_alpha_14_2598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.2053 _cell_length_b 10.916 _cell_length_c 28.1381 _cell_angle_alpha 90.0 _cell_angle_beta 52.6121 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.911972430 0.702267780 -0.002824860 N2 N 0.562414530 0.722098690 0.183057720 N3 N 0.722610280 0.233907770 0.027126200 N4 N 0.989233460 0.719906340 0.051939390 N5 N 1.004718660 0.219184720 0.165774980 N6 N 0.828537550 0.684665820 0.335785340 N7 N 0.493576390 0.214701850 0.442055500 N8 N 0.477917930 0.693478420 0.315666600 N9 N 0.666496900 0.706013300 0.414427660 N10 N 0.564915430 -0.004795680 0.362777580 N11 N 0.915034700 -0.002979950 0.189324090 N12 N 0.742407640 0.007852900 0.076249160 H1 H 0.843842000 0.798611800 0.270105950 H2 H 1.011804650 0.393751120 0.100876920 H3 H 0.915395060 0.748862860 0.165804680 H4 H 0.828090600 0.294212550 -0.015893830 H5 H 0.861336930 0.494600830 -0.005305130 H6 H 0.700482220 0.756615590 0.117712830 H7 H 0.635453580 0.402716690 0.099473600 H8 H 0.825992650 0.811529550 0.061429630 H9 H 0.543458250 0.544188090 0.170150970 H10 H 0.547184450 0.802608020 0.320577480 H11 H 0.649083230 0.525647450 0.443005820 H12 H 0.469454320 0.482058190 0.360064840 H13 H 0.572664240 0.383990520 0.439633980 H14 H 0.888285630 0.476564540 0.287877930 H15 H 0.939122980 0.275511700 0.254257470 H16 H 1.026713370 0.541102640 0.031021890 H17 H 0.602025270 0.744048560 0.366931730 H18 H 0.453254190 0.278360490 0.398122060 H19 H 0.777918430 -0.000791820 0.275488150 H20 H 0.833993800 0.009298750 0.099482400 H21 H 0.610397390 0.005967730 0.253596800 H22 H 0.653876020 0.000746070 0.363138250 H23 H 0.929701520 0.009445650 0.109145180 H24 H 0.638687010 0.015275810 0.156335660 H25 H 0.937990520 0.877502430 0.012835430 H26 H 0.992108020 0.825046290 -0.062540420 H27 H 1.047209260 0.665322670 -0.039069740 H28 H 1.062402800 0.817123300 -0.025799000 H29 H 0.452318160 0.663183420 0.235554990 H30 H 0.470133720 0.817256410 0.209505520 H31 H 0.500390940 0.871894100 0.277478020 H32 H 0.410231050 0.816527950 0.315439230 H33 H 0.807277840 0.108194390 -0.031924840 H34 H 0.729919140 0.107197580 -0.031048990 H35 H 0.654702100 0.018856700 0.071058220 H36 H 0.729484650 -0.075172430 0.017144370 H37 H 0.983418700 0.088870690 0.231052010 H38 H 1.072116700 0.088195050 0.161638740 H39 H 1.023907960 0.007625430 0.109747850 H40 H 1.007451210 -0.090454920 0.167374910 H41 H 0.815311010 0.802838200 0.399268160 H42 H 0.778808600 0.860703710 0.363446220 H43 H 0.719123980 0.644500410 0.451130200 H44 H 0.685046600 0.797080050 0.468482870 H45 H 0.430960240 0.089767970 0.432156460 H46 H 0.419755200 0.083080940 0.500554790 H47 H 0.543657390 -0.001348350 0.447841220 H48 H 0.485869410 -0.094576480 0.441274570 C1 C 0.787641470 0.635012800 0.054048480 C2 C 0.715263910 0.667086500 0.096725020 C3 C 0.659524290 0.584071800 0.113653750 C4 C 0.677332210 0.468692830 0.087256960 C5 C 0.750115890 0.434856630 0.044104240 C6 C 0.804679090 0.518159880 0.027848040 C7 C 0.845069870 0.723918670 0.037096100 C8 C 0.582677960 0.617129390 0.158807290 C9 C 0.769543080 0.312782870 0.015941570 C10 C 0.966814000 0.576179750 0.126598900 C11 C 0.979864670 0.458648450 0.137187460 C12 C 0.951892640 0.421170270 0.195291120 C13 C 0.910664890 0.502986340 0.242546300 C14 C 0.897001600 0.621976930 0.232630060 C15 C 0.925114570 0.657654560 0.174797420 C16 C 0.996785450 0.613013060 0.065169950 C17 C 0.965421380 0.296856900 0.206965140 C18 C 0.853397160 0.709342350 0.282389910 C19 C 0.517634770 0.419060130 0.401469190 C20 C 0.503728120 0.504692150 0.372954390 C21 C 0.533824020 0.622747260 0.360148790 C22 C 0.578007970 0.653657100 0.376274080 C23 C 0.592588010 0.568320720 0.405092380 C24 C 0.562339000 0.451762730 0.417461500 C25 C 0.485408280 0.295770580 0.414273810 C26 C 0.519431650 0.714108590 0.329945270 C27 C 0.639321350 0.600223310 0.422360870 C28 C 0.687668720 0.002263440 0.271803480 C29 C 0.760872560 0.001662480 0.247159350 C30 C 0.814523430 0.004210790 0.184865230 C31 C 0.793783030 0.007313540 0.147721220 C32 C 0.720128030 0.007947170 0.171868760 C33 C 0.667663150 0.005524500 0.233671940 C34 C 0.632489120 -0.000589000 0.337333820 C35 C 0.892232090 0.003780850 0.158277010 C36 C 0.697600800 0.010882360 0.132896250 C37 C 0.963941540 0.796384820 -0.015972640 C38 C 1.021047820 0.746099770 -0.010046360 C39 C 0.485292240 0.744696290 0.226954340 C40 C 0.467592570 0.790119640 0.286089730 C41 C 0.747809810 0.116387640 -0.003023120 C42 C 0.714173830 0.010803180 0.042271570 C43 C 1.014364620 0.099396170 0.182366930 C44 C 0.992757590 -0.002632850 0.158467210 C45 C 0.786224050 0.777548250 0.381299630 C46 C 0.711720700 0.727452670 0.433148220 C47 C 0.459490300 0.096275700 0.452128600 C48 C 0.515387370 -0.007441130 0.427638330 #END data_-182.416_CC1_alpha_19_2761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 18.2092 _cell_length_b 11.314 _cell_length_c 27.0971 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.504306580 -0.000097180 0.679385720 N2 N 0.493644190 -0.506819340 0.570080890 N3 N 0.677329030 -0.076617340 0.473961130 N4 N 0.577528660 0.001898330 0.778429990 N5 N 0.931831440 0.017450360 0.774924140 N6 N 0.764215260 -0.436043790 0.865511660 N7 N 0.936777710 -0.719932120 0.611807300 N8 N 0.582631870 -0.716415830 0.601636460 N9 N 0.746776720 -0.665806100 0.811690970 N10 N 1.011220570 -0.517104070 0.561349310 N11 N 1.021946060 -0.028907410 0.684458380 N12 N 0.841188050 -0.056163510 0.479868430 H1 H 0.658210960 -0.380126840 0.850497560 H2 H 0.792475880 0.050186130 0.766517250 H3 H 0.626623410 -0.192679880 0.815124030 H4 H 0.658611180 0.045318360 0.529590500 H5 H 0.582770920 0.011669930 0.600538340 H6 H 0.483606380 -0.326160060 0.627518800 H7 H 0.615058050 -0.272640420 0.498043720 H8 H 0.465393100 -0.171268890 0.686652860 H9 H 0.562802510 -0.464086770 0.512064630 H10 H 0.563945780 -0.690022930 0.676239250 H11 H 0.853295610 -0.666339670 0.784834480 H12 H 0.722252000 -0.718692860 0.586726170 H13 H 0.886273310 -0.692323460 0.699857560 H14 H 0.854470910 -0.280195510 0.832094960 H15 H 0.949342870 -0.149320250 0.804206560 H16 H 0.666045130 0.101885460 0.754709730 H17 H 0.657800210 -0.678824270 0.738084170 H18 H 0.849070130 -0.722629890 0.563131420 H19 H 1.031871840 -0.240700610 0.650238630 H20 H 0.902102880 -0.003463060 0.562766580 H21 H 0.933354210 -0.361921290 0.515624660 H22 H 1.049357540 -0.442760050 0.626336720 H23 H 0.953957070 0.067880180 0.638367860 H24 H 0.858549110 -0.234073840 0.466091000 H25 H 0.442058650 -0.039111330 0.743954490 H26 H 0.428570450 0.102576930 0.716870660 H27 H 0.553511640 0.164460990 0.742179670 H28 H 0.495983990 0.124699740 0.792642340 H29 H 0.517655930 -0.643383520 0.518399280 H30 H 0.426608290 -0.638627100 0.542238710 H31 H 0.471187570 -0.700587810 0.624654080 H32 H 0.490110240 -0.805145350 0.577229660 H33 H 0.728302160 0.091912340 0.466353450 H34 H 0.694246300 0.025003370 0.411468050 H35 H 0.791237150 -0.128344770 0.415473850 H36 H 0.826266720 0.018132240 0.410802460 H37 H 1.042928800 -0.039029190 0.782137500 H38 H 1.024459020 0.112691200 0.794352020 H39 H 0.998370480 0.148307670 0.705839270 H40 H 1.089049940 0.096175820 0.717218740 H41 H 0.753393560 -0.546358410 0.926001510 H42 H 0.677249370 -0.553164380 0.884890880 H43 H 0.832852430 -0.645239370 0.864267100 H44 H 0.755937930 -0.731812900 0.882644470 H45 H 0.962129580 -0.731210000 0.535184270 H46 H 1.018771650 -0.813645620 0.576206330 H47 H 1.072448150 -0.628860650 0.609439720 H48 H 1.087018470 -0.647637910 0.544952900 C1 C 0.529724070 -0.151508020 0.619105020 C2 C 0.517129370 -0.268048540 0.605051480 C3 C 0.547601330 -0.313252660 0.561332480 C4 C 0.590792700 -0.240134440 0.531969060 C5 C 0.604046070 -0.122282740 0.545616270 C6 C 0.573467570 -0.078891110 0.589045540 C7 C 0.497061070 -0.106319320 0.665172080 C8 C 0.534591610 -0.436565140 0.546099200 C9 C 0.649810950 -0.044165160 0.514795790 C10 C 0.702825370 -0.062379020 0.789114100 C11 C 0.776508300 -0.033091870 0.783151400 C12 C 0.832080900 -0.110889760 0.798551960 C13 C 0.812774760 -0.218311890 0.819923590 C14 C 0.738657820 -0.249224180 0.826229730 C15 C 0.684280030 -0.171146690 0.810775730 C16 C 0.645647150 0.020916310 0.772569140 C17 C 0.910295390 -0.080664980 0.792397730 C18 C 0.717635420 -0.362809940 0.848835460 C19 C 0.811055750 -0.706680500 0.639291040 C20 C 0.737599580 -0.709117050 0.625177680 C21 C 0.681450970 -0.699194250 0.660473770 C22 C 0.699952240 -0.686751200 0.710021960 C23 C 0.773827290 -0.684143640 0.724898500 C24 C 0.828785730 -0.694099630 0.689465720 C25 C 0.868844850 -0.717104870 0.601441760 C26 C 0.603470200 -0.701651960 0.645895530 C27 C 0.793972610 -0.671014990 0.777306860 C28 C 0.986015160 -0.314695010 0.583571330 C29 C 0.998673170 -0.225038570 0.617674030 C30 C 0.968680570 -0.111883830 0.610693660 C31 C 0.925943440 -0.089941420 0.569124550 C32 C 0.912639100 -0.179451080 0.534339980 C33 C 0.942690890 -0.291087530 0.541831970 C34 C 1.018225930 -0.432607820 0.591780760 C35 C 0.981648540 -0.016296700 0.646621110 C36 C 0.867608570 -0.157003110 0.490113800 C37 C 0.469799710 0.034958520 0.725372400 C38 C 0.526028460 0.090062350 0.760702850 C39 C 0.484657800 -0.626358990 0.551669760 C40 C 0.504405940 -0.717407990 0.591466020 C41 C 0.721757670 0.007456240 0.446701820 C42 C 0.797811850 -0.044046150 0.435240290 C43 C 1.010215010 0.037851360 0.770501910 C44 C 1.030886830 0.071147380 0.717406350 C45 C 0.737401310 -0.545290440 0.886999430 C46 C 0.772697700 -0.652911520 0.862032690 C47 C 0.988957000 -0.730198650 0.571572640 C48 C 1.045335140 -0.629502690 0.573149030 #END data_-181.771_CC1_alpha_2_5824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.6899 _cell_length_b 13.0939 _cell_length_c 22.8193 _cell_angle_alpha 55.4217 _cell_angle_beta 87.2198 _cell_angle_gamma 82.6382 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.830120990 0.772418320 0.311288810 N2 N 1.284894340 0.406271060 0.495490930 N3 N 0.822749720 0.174745280 0.506231810 N4 N 0.853978640 0.923432500 0.152911930 N5 N 0.807544460 0.632473820 0.004378300 N6 N 1.289013620 0.832636240 -0.004339890 N7 N 1.466269610 0.074429070 0.268857060 N8 N 1.489855780 0.341653710 0.433347530 N9 N 1.494920400 0.667829330 0.090037220 N10 N 1.247757880 -0.035743920 0.285714130 N11 N 0.815330920 0.354382250 0.085255090 N12 N 0.790907060 0.059886360 0.426857860 H1 H 1.239231120 0.902744390 0.055933320 H2 H 0.785131050 0.737143490 0.072293110 H3 H 1.049512750 0.906367560 0.100105380 H4 H 0.724621910 0.342315910 0.433466300 H5 H 0.786544330 0.544838350 0.377729900 H6 H 1.129913880 0.587206390 0.412095630 H7 H 1.025117990 0.221038400 0.517406460 H8 H 1.001059310 0.771103470 0.332047030 H9 H 1.218956290 0.239156460 0.536817900 H10 H 1.490107210 0.522435180 0.343743980 H11 H 1.477641880 0.524187300 0.078834720 H12 H 1.475295960 0.195943540 0.392798970 H13 H 1.472417580 0.309916480 0.175569090 H14 H 1.120021020 0.732469270 -0.012407470 H15 H 0.976533030 0.633216880 -0.027579310 H16 H 0.742203930 0.829457050 0.137541650 H17 H 1.491281040 0.580426950 0.223448580 H18 H 1.460623490 0.041758620 0.368987850 H19 H 1.007891400 0.213962870 0.141398400 H20 H 0.761639000 0.200995450 0.290465740 H21 H 1.089796560 -0.025567190 0.365496250 H22 H 1.193746090 0.092020750 0.180326760 H23 H 0.712785690 0.339264780 0.165842410 H24 H 0.956732670 -0.033672500 0.450983660 H25 H 0.893998230 0.948857420 0.258318140 H26 H 0.749593300 0.942421750 0.287698580 H27 H 0.687354530 0.912017170 0.196910100 H28 H 0.746985940 1.054507380 0.160041310 H29 H 1.397970180 0.238635500 0.562076740 H30 H 1.408873150 0.364502110 0.570183930 H31 H 1.491547030 0.485480150 0.450380270 H32 H 1.575533750 0.340043810 0.511190170 H33 H 0.653221200 0.164791970 0.480949280 H34 H 0.702974070 0.057224830 0.571068530 H35 H 0.844032390 -0.056410410 0.536378650 H36 H 0.698107810 -0.053411170 0.515892220 H37 H 0.854911080 0.541532010 -0.048042570 H38 H 0.713960160 0.625282260 -0.067642610 H39 H 0.653167630 0.468912660 0.054108530 H40 H 0.699429790 0.404622360 0.004760280 H41 H 1.416013840 0.938501460 -0.068542590 H42 H 1.415793180 0.911310740 0.017266150 H43 H 1.484715910 0.715140150 -0.015787520 H44 H 1.580819940 0.792149860 0.000404980 H45 H 1.450201720 -0.111782950 0.357009300 H46 H 1.538220720 -0.094135390 0.286652130 H47 H 1.365980170 -0.015120070 0.206633720 H48 H 1.362000630 -0.168962330 0.284449210 C1 C 0.954628660 0.581219080 0.389446890 C2 C 1.063674850 0.528750100 0.421959840 C3 C 1.090569260 0.398545670 0.468431940 C4 C 1.006784250 0.321852370 0.481811410 C5 C 0.896284390 0.373295060 0.449434040 C6 C 0.871055250 0.502460030 0.403520450 C7 C 0.928696080 0.718177090 0.340907580 C8 C 1.205807370 0.342000570 0.503163470 C9 C 0.806981270 0.292833670 0.463185790 C10 C 0.908782930 0.826106860 0.090572150 C11 C 0.872279780 0.761860990 0.064346630 C12 C 0.947623460 0.727375100 0.026898690 C13 C 1.059900660 0.758029380 0.016204300 C14 C 1.098121050 0.822896970 0.042303090 C15 C 1.022388000 0.856377600 0.079285650 C16 C 0.827898640 0.861024200 0.129743590 C17 C 0.909765750 0.659305550 -0.001096520 C18 C 1.216895000 0.855821240 0.031245760 C19 C 1.473113610 0.238597680 0.286489060 C20 C 1.477178880 0.267685240 0.336228400 C21 C 1.483817270 0.390936490 0.314305590 C22 C 1.486252430 0.484447850 0.241947750 C23 C 1.482233160 0.456685950 0.191038140 C24 C 1.475684320 0.334102770 0.213648540 C25 C 1.465993240 0.108459420 0.311018120 C26 C 1.488139330 0.422709490 0.366580610 C27 C 1.484791180 0.555117900 0.114259170 C28 C 1.061682020 0.089009220 0.252217530 C29 C 0.985072530 0.176334300 0.196103530 C30 C 0.876130520 0.217867490 0.209041160 C31 C 0.845150300 0.170676190 0.278874060 C32 C 0.921452730 0.082472390 0.336126770 C33 C 1.029089350 0.042404430 0.322389750 C34 C 1.175425840 0.046935070 0.237127670 C35 C 0.794358980 0.310483720 0.149993360 C36 C 0.889320820 0.031655120 0.410305700 C37 C 0.814103110 0.907842550 0.264435280 C38 C 0.767525980 0.952604730 0.190783640 C39 C 1.395117900 0.340785620 0.532273340 C40 C 1.494209860 0.383383490 0.479967770 C41 C 0.728962610 0.104600810 0.515529260 C42 C 0.768477580 0.003955100 0.501651020 C43 C 0.779717200 0.565163900 -0.025138960 C44 C 0.728626310 0.445216980 0.031399130 C45 C 1.403731660 0.869122550 -0.011823430 C46 C 1.496542120 0.757120800 0.013448670 C47 C 1.458704630 -0.056162390 0.298832380 C48 C 1.357176720 -0.070197190 0.264779010 #END data_-181.159_CC1_alpha_2_7482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.7172 _cell_length_b 23.2699 _cell_length_c 18.8444 _cell_angle_alpha 141.3406 _cell_angle_beta 119.7133 _cell_angle_gamma 89.9935 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 1.101177890 0.609650800 1.283573180 N2 N 0.573867500 0.015885060 0.390071780 N3 N 1.141412920 0.264885380 0.784790040 N4 N 1.155049470 0.657872520 1.509921580 N5 N 1.417506930 0.482208590 1.593727530 N6 N 0.837241890 0.196684420 1.160181160 N7 N 0.664368510 -0.396192990 0.289036950 N8 N 0.421427430 -0.213344070 0.201249740 N9 N 0.589335640 -0.069512130 0.743528340 N10 N 0.923443060 -0.276756240 0.461849790 N11 N 1.431947190 0.310358760 1.360353410 N12 N 1.276442050 0.203343010 0.856731200 H1 H 0.820604390 0.295860000 1.180162930 H2 H 1.353978700 0.581649850 1.590758980 H3 H 0.990272920 0.469227800 1.343540020 H4 H 1.253749760 0.444273580 1.057448010 H5 H 1.167137910 0.511956860 1.148171650 H6 H 0.752398840 0.250798710 0.744843920 H7 H 0.897545460 0.123105860 0.567605860 H8 H 0.898866960 0.465806330 1.067965820 H9 H 0.665246190 -0.028074080 0.337152770 H10 H 0.436109300 -0.112977930 0.389407930 H11 H 0.662679910 -0.149695490 0.707462370 H12 H 0.516126830 -0.302579730 0.194756790 H13 H 0.658271270 -0.266159070 0.500798400 H14 H 1.059359350 0.275502700 1.310886840 H15 H 1.259163480 0.331707900 1.441629660 H16 H 1.318835330 0.690221980 1.607922070 H17 H 0.513436300 -0.098501930 0.553355380 H18 H 0.600140780 -0.394135810 0.165203330 H19 H 1.221658520 0.064399860 1.013984050 H20 H 1.373533020 0.294806900 1.112634870 H21 H 1.027773350 -0.119892000 0.552046950 H22 H 1.026689930 -0.166996750 0.703599700 H23 H 1.483346220 0.403409400 1.375625310 H24 H 1.106206690 0.004804040 0.599178630 H25 H 1.018473880 0.659280530 1.356556110 H26 H 1.153949970 0.784512520 1.481400660 H27 H 1.304494960 0.801642300 1.640521450 H28 H 1.224186510 0.835897140 1.683696660 H29 H 0.450268640 -0.177514930 0.107736310 H30 H 0.391988910 -0.103928390 0.146035830 H31 H 0.360284580 -0.118586660 0.248165120 H32 H 0.265959280 -0.273696370 0.015525310 H33 H 1.349407580 0.399396850 0.998648400 H34 H 1.256703880 0.303568570 0.788734540 H35 H 1.167193860 0.102524720 0.616687220 H36 H 1.341535290 0.226027900 0.804802060 H37 H 1.437043870 0.373062980 1.557564130 H38 H 1.579673120 0.544721270 1.777451280 H39 H 1.597212790 0.518039010 1.631806730 H40 H 1.607029890 0.427654560 1.606018690 H41 H 0.717271920 0.144369580 1.141893750 H42 H 0.656950700 0.142688930 1.030989910 H43 H 0.670761460 -0.049525210 0.898564800 H44 H 0.528739130 -0.079246930 0.809095340 H45 H 0.669786710 -0.486757070 0.117654040 H46 H 0.625144310 -0.563820200 0.108121470 H47 H 0.852026770 -0.379429960 0.429930890 H48 H 0.842368880 -0.461319480 0.272232660 C1 C 0.963277290 0.393303560 0.964010240 C2 C 0.835041120 0.271657250 0.779886060 C3 C 0.809568770 0.172807660 0.634760380 C4 C 0.914246780 0.197575240 0.676744480 C5 C 1.044280510 0.319830560 0.861852160 C6 C 1.067820020 0.416679650 1.003981930 C7 C 0.987229760 0.495319320 1.113634050 C8 C 0.674098320 0.043612340 0.439233910 C9 C 1.155856390 0.346966420 0.907793250 C10 C 1.176512770 0.536389730 1.473761820 C11 C 1.257729310 0.521349480 1.514107530 C12 C 1.216866460 0.427461780 1.456318770 C13 C 1.093609760 0.348920330 1.357523090 C14 C 1.010429930 0.362865020 1.315696780 C15 C 1.052410130 0.456351170 1.373976460 C16 C 1.221878040 0.635630750 1.535980290 C17 C 1.302195060 0.410785640 1.498389780 C18 C 0.879677650 0.280146950 1.211127160 C19 C 0.590690600 -0.292584900 0.339163240 C20 C 0.536952430 -0.268132960 0.291486650 C21 C 0.508350890 -0.198081160 0.367694050 C22 C 0.534405170 -0.152912540 0.492219010 C23 C 0.588616700 -0.176760490 0.541813500 C24 C 0.616354810 -0.246330780 0.465036020 C25 C 0.619897630 -0.366202510 0.257240450 C26 C 0.451438240 -0.171646890 0.318102650 C27 C 0.616542410 -0.129323040 0.673599410 C28 C 1.113382690 -0.042354730 0.767598090 C29 C 1.214307850 0.069669340 0.959010800 C30 C 1.309254640 0.192479160 1.085791210 C31 C 1.301618440 0.201341070 1.018087130 C32 C 1.200387810 0.089220690 0.825296930 C33 C 1.107041560 -0.031666280 0.701587820 C34 C 1.015117670 -0.170032860 0.637653220 C35 C 1.416485110 0.311823100 1.288850020 C36 C 1.191649950 0.097521440 0.752183590 C37 C 1.113469410 0.702468310 1.419447650 C38 C 1.209341660 0.757938940 1.577128520 C39 C 0.445032620 -0.114414350 0.193560860 C40 C 0.365883850 -0.181529540 0.162825060 C41 C 1.258189730 0.301732900 0.845746340 C42 C 1.258272460 0.200114200 0.769632390 C43 C 1.492908050 0.457131180 1.626681360 C44 C 1.540924140 0.433737730 1.562140650 C45 C 0.706893010 0.120409970 1.057748950 C46 C 0.621022750 -0.027151630 0.871802560 C47 C 0.689812260 -0.468723820 0.201161180 C48 C 0.832181540 -0.396859180 0.347054250 #END data_-179.940_CC1_alpha_14_4994 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3828 _cell_length_b 18.7279 _cell_length_c 33.9088 _cell_angle_alpha 90.0 _cell_angle_beta 128.2732 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.299218130 0.586685110 0.649007160 N2 N 0.267987990 0.930920180 0.636707430 N3 N -0.158987040 0.743234080 0.434671700 N4 N 0.206728170 0.519951920 0.706316200 N5 N -0.505438570 0.490348680 0.585485370 N6 N -0.113361120 0.693082250 0.781131800 N7 N -0.594113710 0.992427190 0.557568400 N8 N 0.109969080 1.020019570 0.664302090 N9 N -0.104597320 0.852612000 0.776164930 N10 N -0.773869890 0.907894470 0.462053920 N11 N -0.734934660 0.565281380 0.488404470 N12 N -0.484417480 0.717685290 0.383043990 H1 H 0.090037860 0.678766880 0.795199050 H2 H -0.231249100 0.486810280 0.619271080 H3 H 0.131254030 0.600323760 0.748965080 H4 H -0.092748860 0.643783740 0.468713580 H5 H 0.098598490 0.623541970 0.556783050 H6 H 0.316976400 0.797757350 0.660808450 H7 H -0.018174840 0.839455660 0.503511420 H8 H 0.383649160 0.678145280 0.692745990 H9 H 0.096986770 0.938702990 0.560131490 H10 H 0.187917490 0.961028250 0.727931900 H11 H -0.332770290 0.862401770 0.719366870 H12 H -0.177967080 1.021248370 0.606783460 H13 H -0.445049880 0.926603120 0.642474260 H14 H -0.314790670 0.622669400 0.701355040 H15 H -0.522082040 0.562179550 0.628275850 H16 H 0.014902360 0.474167690 0.643263070 H17 H 0.033562810 0.910768330 0.746545750 H18 H -0.444983220 1.029557740 0.546540630 H19 H -0.770526600 0.701172890 0.488003900 H20 H -0.561822240 0.634020190 0.423662260 H21 H -0.645118630 0.856448070 0.427132930 H22 H -0.815754720 0.824921000 0.492201320 H23 H -0.625336770 0.545263210 0.458505040 H24 H -0.524195600 0.822050510 0.392079070 H25 H 0.459908130 0.572395430 0.728175020 H26 H 0.470055250 0.512631320 0.689551650 H27 H 0.232651090 0.455123480 0.660531450 H28 H 0.376162370 0.449595480 0.726659370 H29 H 0.193514980 1.035577260 0.606327140 H30 H 0.388969450 1.024320950 0.654973380 H31 H 0.345688510 1.004568710 0.717310390 H32 H 0.283285740 1.089486840 0.687410070 H33 H -0.267734140 0.652632020 0.387102220 H34 H -0.228599130 0.725077040 0.362847380 H35 H -0.418563870 0.799890970 0.356924770 H36 H -0.493433310 0.720561590 0.320204590 H37 H -0.723310670 0.509427730 0.563418310 H38 H -0.681789780 0.420380920 0.557292460 H39 H -0.678525990 0.457033420 0.487757080 H40 H -0.853260330 0.472523290 0.475147900 H41 H -0.056937030 0.716811490 0.850590120 H42 H 0.073225360 0.750776600 0.842614200 H43 H -0.248577700 0.803446210 0.788319590 H44 H -0.083123290 0.844433420 0.841224870 H45 H -0.686745160 1.043976840 0.487887530 H46 H -0.776588130 1.060025070 0.515219740 H47 H -0.868606340 0.935293430 0.497997520 H48 H -0.932873030 0.984187650 0.442921360 C1 C 0.217429650 0.704629860 0.613264630 C2 C 0.236647240 0.777657530 0.622869470 C3 C 0.152275130 0.827166040 0.583560360 C4 C 0.048575350 0.802481250 0.534593450 C5 C 0.027796220 0.728944690 0.524247270 C6 C 0.112249190 0.680609770 0.563618040 C7 C 0.307479560 0.653831460 0.655223590 C8 C 0.171775480 0.904639440 0.593321060 C9 C -0.081931370 0.702258840 0.472509370 C10 C -0.037585040 0.540219840 0.683611020 C11 C -0.188934870 0.523067110 0.650362080 C12 C -0.290741860 0.552393090 0.656280050 C13 C -0.238793170 0.599129080 0.695893570 C14 C -0.086362000 0.616985830 0.729804690 C15 C 0.013017270 0.587461670 0.723411750 C16 C 0.066733250 0.508703590 0.676470810 C17 C -0.451291360 0.534548900 0.621256850 C18 C -0.030208860 0.666438570 0.771896250 C19 C -0.327297360 0.976576370 0.619290340 C20 C -0.187790390 0.991399320 0.632014010 C21 C -0.056069720 0.967995590 0.677938510 C22 C -0.066173400 0.929559620 0.710851540 C23 C -0.206104060 0.914147110 0.698594110 C24 C -0.335514050 0.937731080 0.652950540 C25 C -0.463697470 1.001714140 0.570802600 C26 C 0.092250110 0.983412840 0.691759880 C27 C -0.217944940 0.873472410 0.733223750 C28 C -0.714097100 0.785494590 0.458943160 C29 C -0.722067420 0.714812410 0.469751620 C30 C -0.667417870 0.659348470 0.457236540 C31 C -0.604868540 0.675719600 0.433768990 C32 C -0.595978760 0.746782980 0.422588920 C33 C -0.650488430 0.801100620 0.435283480 C34 C -0.772449780 0.842653250 0.472441940 C35 C -0.675094830 0.584290180 0.468577370 C36 C -0.530296830 0.764661010 0.397609530 C37 C 0.393065080 0.541584370 0.692985100 C38 C 0.298949790 0.486133130 0.695636820 C39 C 0.277629840 1.008023260 0.641987280 C40 C 0.261174530 1.031946160 0.681616270 C41 C -0.264171120 0.711199900 0.385428840 C42 C -0.422122230 0.741336500 0.358705830 C43 C -0.665236270 0.476788050 0.553270170 C44 C -0.736238250 0.489880740 0.497954240 C45 C -0.046276890 0.741235280 0.823559030 C46 C -0.129141740 0.812954950 0.807242560 C47 C -0.720581220 1.019312520 0.508926020 C48 C -0.834149780 0.959715080 0.477078590 #END data_-179.823_CC1_alpha_14_4153 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 13.4246 _cell_length_b 11.1564 _cell_length_c 37.7611 _cell_angle_alpha 90.0 _cell_angle_beta 94.4486 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.888536800 -0.153908000 -0.764846640 N2 N -0.627631220 -0.638251380 -0.743503760 N3 N -1.031941040 -0.637203280 -0.847826570 N4 N -0.787194000 0.050638430 -0.798877990 N5 N -0.787141710 0.026370720 -0.969660590 N6 N -0.370650230 0.000834650 -0.872317480 N7 N -0.410690170 -0.688418020 -0.948481740 N8 N -0.438480230 -0.683383590 -0.778602700 N9 N -0.257168450 -0.226873230 -0.856637440 N10 N -0.606999660 -0.697904600 -0.991888780 N11 N -0.840427600 -0.193801630 -1.012451050 N12 N -1.034057280 -0.625897700 -0.927178000 H1 H -0.431230730 0.004716550 -0.823516300 H2 H -0.825490430 0.034839320 -0.903953900 H3 H -0.605564180 0.026664960 -0.815270580 H4 H -1.066100630 -0.457388740 -0.842379190 H5 H -0.973220730 -0.319562400 -0.803912430 H6 H -0.702643800 -0.425700860 -0.744238860 H7 H -0.866657060 -0.680706050 -0.810825350 H8 H -0.757408100 -0.221965630 -0.740132920 H9 H -0.714433320 -0.743801660 -0.778917120 H10 H -0.383510790 -0.511648700 -0.769627590 H11 H -0.279310490 -0.291144710 -0.908117490 H12 H -0.445918440 -0.725673690 -0.845777340 H13 H -0.344419320 -0.485524610 -0.924099200 H14 H -0.514702190 0.002519540 -0.921484160 H15 H -0.634689900 0.002969950 -0.971935420 H16 H -0.880615240 0.044779450 -0.845154820 H17 H -0.325490140 -0.382277410 -0.814344610 H18 H -0.461424050 -0.786200810 -0.906850930 H19 H -0.719226470 -0.373089400 -1.010299080 H20 H -0.986652920 -0.429008030 -0.957251820 H21 H -0.770062870 -0.710760520 -0.960420240 H22 H -0.594452780 -0.526273580 -1.011989760 H23 H -0.960641510 -0.237483100 -0.983708400 H24 H -0.916796170 -0.745600560 -0.929521670 H25 H -0.797571380 -0.033165970 -0.732801540 H26 H -0.929255950 -0.018027700 -0.731563330 H27 H -0.943851410 0.057697970 -0.793417460 H28 H -0.866339680 0.148019060 -0.763786690 H29 H -0.578551780 -0.817475060 -0.750939000 H30 H -0.561887990 -0.758514460 -0.707074330 H31 H -0.431620950 -0.619164340 -0.725333540 H32 H -0.401929730 -0.772969250 -0.731381070 H33 H -1.160966230 -0.572032520 -0.878246150 H34 H -1.168620120 -0.718928070 -0.860239650 H35 H -1.048092030 -0.794368540 -0.901469500 H36 H -1.158672100 -0.732990490 -0.923429960 H37 H -0.733786640 0.005417640 -1.020984370 H38 H -0.833472470 0.108734790 -1.017219690 H39 H -0.949787380 -0.057997550 -1.007004860 H40 H -0.896288090 -0.066564230 -1.048619920 H41 H -0.229358010 0.073542370 -0.862555870 H42 H -0.268975860 -0.011175530 -0.826244940 H43 H -0.215673930 -0.111774290 -0.898055780 H44 H -0.136972240 -0.111234140 -0.857882530 H45 H -0.478489940 -0.857272380 -0.961207460 H46 H -0.374377360 -0.816259660 -0.985058620 H47 H -0.474086990 -0.657066410 -1.016840190 H48 H -0.524628320 -0.803374070 -1.023978220 C1 C -0.837173100 -0.358810880 -0.772547980 C2 C -0.766436700 -0.446144730 -0.762631390 C3 C -0.776029170 -0.563100990 -0.776238340 C4 C -0.857354660 -0.591199740 -0.799879820 C5 C -0.929433280 -0.504108410 -0.810163230 C6 C -0.918808550 -0.388666540 -0.796445840 C7 C -0.825298130 -0.236763150 -0.757859220 C8 C -0.701534570 -0.656296710 -0.765902170 C9 C -1.015781020 -0.532941960 -0.835232050 C10 C -0.724029200 0.032085480 -0.856710190 C11 C -0.748382180 0.029115040 -0.893194010 C12 C -0.673507570 0.018559930 -0.917005750 C13 C -0.574075050 0.010906740 -0.903747440 C14 C -0.548203550 0.013813660 -0.866994620 C15 C -0.623286370 0.024313510 -0.843767190 C16 C -0.804153060 0.043106300 -0.832331650 C17 C -0.698548990 0.015341580 -0.955701280 C18 C -0.443083660 0.005780300 -0.852683160 C19 C -0.398050110 -0.615090540 -0.888209900 C20 C -0.413578240 -0.640925680 -0.853011190 C21 C -0.387691900 -0.557665470 -0.825950180 C22 C -0.346148640 -0.448319010 -0.834662520 C23 C -0.329959840 -0.420819360 -0.870059040 C24 C -0.356009780 -0.504301210 -0.896548840 C25 C -0.426069800 -0.704095940 -0.916072850 C26 C -0.403863820 -0.584175110 -0.788582880 C27 C -0.285970200 -0.305217470 -0.879549910 C28 C -0.734047170 -0.547545260 -0.986522370 C29 C -0.764892740 -0.431499560 -0.995292370 C30 C -0.856123390 -0.387209400 -0.984890920 C31 C -0.915861070 -0.460765230 -0.965629940 C32 C -0.885836850 -0.578128480 -0.956562900 C33 C -0.795201450 -0.620581460 -0.967039130 C34 C -0.637998040 -0.591793680 -0.997809470 C35 C -0.889465670 -0.264358790 -0.993992980 C36 C -0.948716960 -0.656867600 -0.936250260 C37 C -0.869393870 -0.036996800 -0.748921970 C38 C -0.871836340 0.061221370 -0.777410240 C39 C -0.558930950 -0.736524810 -0.735269950 C40 C -0.451299270 -0.699853560 -0.741114460 C41 C -1.119125570 -0.655446450 -0.872416280 C42 C -1.089700410 -0.710794060 -0.907307010 C43 C -0.803232140 0.021848990 -1.008075730 C44 C -0.880214150 -0.074700140 -1.019809810 C45 C -0.270080960 -0.006967920 -0.855387910 C46 C -0.214843560 -0.116145370 -0.868920010 C47 C -0.441464130 -0.781977990 -0.973684500 C48 C -0.511297210 -0.731949400 -1.004237560 #END data_-179.656_CC1_alpha_1_1128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 12.9905 _cell_length_b 12.9904 _cell_length_c 12.9979 _cell_angle_alpha 112.6135 _cell_angle_beta 112.5863 _cell_angle_gamma 112.4978 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.873010650 0.488310580 0.145289650 N2 N 0.205538520 0.044809320 -0.165040000 N3 N 0.524745990 -0.185043890 -0.323539140 N4 N 1.071468350 0.647982720 0.460293630 N5 N 1.223961340 0.304074930 0.652322700 N6 N 0.879932840 0.496384130 0.804578610 N7 N 0.254120160 -0.370457540 0.201181140 N8 N 0.096672380 -0.050855280 -0.028402510 N9 N 0.564994670 0.297581690 0.644941200 N10 N 0.391025330 -0.479005160 0.105348630 N11 N 1.064269490 -0.010900370 0.453712850 N12 N 0.620491480 -0.321400370 -0.213883950 H1 H 0.864499300 0.586011950 0.703110660 H2 H 1.184220840 0.432032280 0.549988990 H3 H 0.969276090 0.608668950 0.588487170 H4 H 0.726142470 0.010187840 -0.180043830 H5 H 0.783112150 0.234500640 -0.027586930 H6 H 0.469011890 0.259086960 -0.011310420 H7 H 0.354771680 -0.146679800 -0.293530950 H8 H 0.707669480 0.474991720 0.142314120 H9 H 0.176233350 -0.139490310 -0.285566070 H10 H 0.239735740 0.150522020 0.166976100 H11 H 0.562443580 0.132326370 0.631441400 H12 H 0.126026000 -0.221059100 0.009892660 H13 H 0.408084620 -0.106725280 0.415569140 H14 H 1.007554960 0.393485790 0.764529220 H15 H 1.122757560 0.289065360 0.742233650 H16 H 1.161918490 0.547136680 0.445724050 H17 H 0.392585990 0.207708230 0.391112680 H18 H 0.133986280 -0.399691960 0.016928140 H19 H 0.810439810 -0.183575370 0.363831890 H20 H 0.834683500 -0.167212270 0.049821400 H21 H 0.429094080 -0.448438870 -0.064342930 H22 H 0.586261200 -0.335782610 0.306776800 H23 H 1.050529010 -0.013816110 0.288330460 H24 H 0.436147750 -0.440468920 -0.242945280 H25 H 0.919673390 0.682598420 0.287849930 H26 H 1.002503730 0.688898000 0.206166000 H27 H 1.154316130 0.651457010 0.347429950 H28 H 1.178420600 0.808200940 0.453745000 H29 H -0.000887270 -0.152169140 -0.294704030 H30 H 0.006847130 -0.007166870 -0.280704090 H31 H 0.105215240 0.116306990 -0.028220310 H32 H -0.065847180 -0.053231390 -0.148866540 H33 H 0.691907170 -0.185198180 -0.314654240 H34 H 0.522374880 -0.306005220 -0.485843750 H35 H 0.423507290 -0.450991820 -0.420387920 H36 H 0.568303610 -0.437678000 -0.412587080 H37 H 1.227785720 0.191229980 0.735158940 H38 H 1.384290100 0.297385380 0.759140770 H39 H 1.258246140 0.131512780 0.500216760 H40 H 1.264918350 0.049748520 0.582953180 H41 H 0.873183050 0.603380550 0.964778910 H42 H 0.766602000 0.578894690 0.807962320 H43 H 0.707928870 0.344499440 0.839121230 H44 H 0.625861750 0.427072130 0.845618160 H45 H 0.124644260 -0.576970510 0.004098950 H46 H 0.138809470 -0.569173070 0.149111350 H47 H 0.391243330 -0.470850850 0.272324780 H48 H 0.270753290 -0.641798100 0.102559710 C1 C 0.638632860 0.264172400 -0.007381510 C2 C 0.499685110 0.197652310 -0.053934220 C3 C 0.395654600 0.049036200 -0.157475450 C4 C 0.432815620 -0.031775260 -0.213550250 C5 C 0.572585340 0.033686150 -0.167737240 C6 C 0.674371220 0.181016580 -0.065065550 C7 C 0.745716260 0.420338950 0.101392550 C8 C 0.248149540 -0.022496640 -0.207555030 C9 C 0.613060930 -0.051008150 -0.226342620 C10 C 1.079528440 0.526393210 0.560747960 C11 C 1.127050840 0.453049130 0.586375460 C12 C 1.101998040 0.404332040 0.660097510 C13 C 1.028633290 0.429999130 0.707532880 C14 C 0.979977320 0.503915100 0.682597740 C15 C 1.005688980 0.551465850 0.609409610 C16 C 1.107198430 0.576182360 0.482982510 C17 C 1.151921970 0.326541650 0.687780110 C18 C 0.902169490 0.531660360 0.732430200 C19 C 0.261961550 -0.180184400 0.205549820 C20 C 0.206087060 -0.142965990 0.124787830 C21 C 0.252162140 -0.003048280 0.190290620 C22 C 0.354908720 0.098853630 0.337617990 C23 C 0.412400570 0.063067370 0.420725310 C24 C 0.365581120 -0.076031630 0.354167860 C25 C 0.211775990 -0.327801130 0.133932140 C26 C 0.193649290 0.037451010 0.105670820 C27 C 0.521280960 0.170282670 0.576884800 C28 C 0.609573080 -0.323102750 0.153376570 C29 C 0.756913620 -0.220812540 0.255154420 C30 C 0.839949460 -0.163280180 0.219408700 C31 C 0.773320070 -0.209696510 0.080486580 C32 C 0.624707320 -0.312885200 -0.023540000 C33 C 0.543992650 -0.368688290 0.013659130 C34 C 0.525010020 -0.381809650 0.193751730 C35 C 0.996096190 -0.054713770 0.326429250 C36 C 0.553148910 -0.363046330 -0.171097130 C37 C 0.969632400 0.642061630 0.252740150 C38 C 1.104051660 0.691478300 0.382522210 C39 C 0.057877410 -0.036478930 -0.221580170 C40 C 0.046871910 0.000676100 -0.100990340 C41 C 0.576309630 -0.257838860 -0.373046610 C42 C 0.539161650 -0.378176510 -0.361662350 C43 C 1.267585910 0.226249130 0.684830350 C44 C 1.217986020 0.096414720 0.550242500 C45 C 0.801994090 0.528844330 0.848052580 C46 C 0.672514330 0.394340610 0.798683080 C47 C 0.197789570 -0.518126290 0.119789150 C48 C 0.318495850 -0.529046970 0.156743540 #END data_-179.317_CC1_alpha_15_7564 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 24.5809 _cell_length_b 10.9345 _cell_length_c 57.7785 _cell_angle_alpha 90.0 _cell_angle_beta 47.5173 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.244126480 0.882767830 0.677508500 N2 N 0.583716920 0.882759890 0.546283690 N3 N 0.506776790 0.877060240 0.677458300 N4 N 0.156155510 0.661404360 0.689613160 N5 N 0.203541110 0.186629820 0.740697000 N6 N 0.298979460 0.170349710 0.605688270 N7 N 0.704661900 0.163680810 0.552390710 N8 N 0.661994540 0.660700990 0.505881680 N9 N 0.455338990 0.192797670 0.544427960 N10 N 0.671699170 0.183923970 0.612519460 N11 N 0.327046500 0.161388630 0.739338030 N12 N 0.515163690 0.652116480 0.704567540 H1 H 0.272733140 0.350016570 0.605378730 H2 H 0.176651250 0.396862360 0.730219460 H3 H 0.216698370 0.491897550 0.647775970 H4 H 0.393087390 0.869995500 0.706743870 H5 H 0.327728220 0.876234220 0.689468930 H6 H 0.442447820 0.878908130 0.591567250 H7 H 0.564354090 0.874690960 0.620177610 H8 H 0.310197360 0.876540970 0.629295050 H9 H 0.631183700 0.872389740 0.565198940 H10 H 0.573619450 0.602092630 0.511432770 H11 H 0.497413750 0.080306880 0.557992820 H12 H 0.697872540 0.487795020 0.523641290 H13 H 0.597885400 0.132303510 0.554257060 H14 H 0.273142060 0.134184230 0.656395510 H15 H 0.254025070 0.077554830 0.701523840 H16 H 0.146241750 0.599222790 0.726183270 H17 H 0.521045840 0.401091340 0.527916750 H18 H 0.741227800 0.342573420 0.539114420 H19 H 0.459758040 0.127628720 0.686620640 H20 H 0.417974830 0.482370360 0.727516940 H21 H 0.634053310 0.392231780 0.640419920 H22 H 0.578907710 0.073705920 0.637557180 H23 H 0.318083440 0.339469780 0.753823780 H24 H 0.613193920 0.593003750 0.661764950 H25 H 0.189485780 0.876728440 0.660573800 H26 H 0.148968590 0.970218160 0.693999530 H27 H 0.113538720 0.786703790 0.726728570 H28 H 0.073824850 0.791375080 0.709972470 H29 H 0.701017230 0.873428210 0.514088550 H30 H 0.662201870 0.969758070 0.503594680 H31 H 0.615947910 0.789147110 0.495445460 H32 H 0.713575950 0.790942840 0.470721670 H33 H 0.443997610 0.866465570 0.726606740 H34 H 0.523997060 0.960858800 0.704175580 H35 H 0.604671020 0.778368760 0.678511420 H36 H 0.546856650 0.779429640 0.720028560 H37 H 0.238468920 0.009452760 0.741398550 H38 H 0.153882630 0.064292990 0.777420420 H39 H 0.220946890 0.219415160 0.781278280 H40 H 0.246821770 0.066260010 0.780431910 H41 H 0.288617030 0.078137470 0.577554070 H42 H 0.321287010 0.230716770 0.564923900 H43 H 0.406463200 0.016589990 0.562064930 H44 H 0.417137130 0.073463530 0.530324300 H45 H 0.789027020 0.220128100 0.551501890 H46 H 0.794738110 0.068005510 0.539028290 H47 H 0.684611200 0.008202480 0.593395120 H48 H 0.758915260 0.062211840 0.589403770 C1 C 0.376942820 0.877737310 0.641597250 C2 C 0.442657260 0.877927480 0.610271110 C3 C 0.510959820 0.876868340 0.602121840 C4 C 0.512447520 0.875601370 0.625770260 C5 C 0.446624560 0.875398550 0.657507270 C6 C 0.379427030 0.876426330 0.665179920 C7 C 0.306017310 0.878890870 0.649494220 C8 C 0.580896370 0.877084290 0.569010870 C9 C 0.447616570 0.873885010 0.682732250 C10 C 0.193302260 0.458272420 0.690305720 C11 C 0.196314350 0.373652440 0.707401440 C12 C 0.224985770 0.255913320 0.695478420 C13 C 0.250619680 0.224317070 0.666215420 C14 C 0.247955100 0.308628020 0.648658450 C15 C 0.219379860 0.424884200 0.660810260 C16 C 0.162994930 0.581231610 0.703379650 C17 C 0.228408220 0.165619110 0.713411040 C18 C 0.274964340 0.276039890 0.617635450 C19 C 0.653341540 0.305358410 0.539484690 C20 C 0.657779890 0.422302150 0.528816450 C21 C 0.610326710 0.458400040 0.524490220 C22 C 0.558432030 0.375778360 0.531015020 C23 C 0.553223180 0.257373130 0.541796400 C24 C 0.600654730 0.223058580 0.545953080 C25 C 0.703778580 0.270018110 0.543855660 C26 C 0.614580470 0.582086850 0.513204890 C27 C 0.498431010 0.169186090 0.548766400 C28 C 0.552930800 0.250557300 0.660610840 C29 C 0.479849680 0.217670650 0.685539230 C30 C 0.430282830 0.300528550 0.709943860 C31 C 0.454980300 0.416531780 0.709007220 C32 C 0.528572600 0.451183820 0.684017010 C33 C 0.576944420 0.368061990 0.660012620 C34 C 0.603797890 0.161756530 0.635324960 C35 C 0.352716290 0.266717400 0.736442930 C36 C 0.555325100 0.573739410 0.682852750 C37 C 0.177681720 0.883554080 0.682603120 C38 C 0.125589470 0.779501860 0.704649630 C39 C 0.655627700 0.882508440 0.514601270 C40 C 0.661193850 0.779724880 0.495015150 C41 C 0.501323020 0.874738180 0.704073190 C42 C 0.547309350 0.769867130 0.701011430 C43 C 0.209806020 0.091079070 0.756207270 C44 C 0.249777690 0.138060380 0.766371430 C45 C 0.324256610 0.148322390 0.574966610 C46 C 0.403524280 0.099202630 0.552070390 C47 C 0.756568110 0.138983210 0.556009360 C48 C 0.716762550 0.089725640 0.588944520 #END data_-179.311_CC1_alpha_15_8264 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 24.5938 _cell_length_b 10.9322 _cell_length_c 43.7882 _cell_angle_alpha 90.0 _cell_angle_beta 76.714 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.309033850 0.836227410 0.947605020 N2 N 0.173578430 0.339011530 0.994153650 N3 N 0.044031720 0.806973470 0.955521140 N4 N 0.396518940 0.816594990 0.887598390 N5 N 0.305700310 0.838454190 0.760632480 N6 N 0.424378490 0.347988680 0.795595410 N7 N 0.099195630 0.116126550 0.822352340 N8 N 0.176216460 0.117056780 0.953678350 N9 N 0.361542810 0.123335150 0.822696550 N10 N 0.035652370 0.337764290 0.810270740 N11 N 0.185010170 0.812723930 0.759233260 N12 N 0.010617710 0.829020300 0.894103560 H1 H 0.437020470 0.407548400 0.838341450 H2 H 0.332652760 0.872137490 0.813448440 H3 H 0.415153110 0.608370270 0.859624480 H4 H 0.113146620 0.919589800 0.942077980 H5 H 0.206089720 0.867559900 0.945827740 H6 H 0.244977240 0.511847220 0.976303680 H7 H 0.076747320 0.598573080 0.972060210 H8 H 0.319108180 0.657625140 0.961121720 H9 H 0.096456860 0.397339800 0.988337010 H10 H 0.261461980 0.126868480 0.934871880 H11 H 0.306523230 0.130460200 0.793320020 H12 H 0.125653560 0.120113840 0.908319940 H13 H 0.206701810 0.123653520 0.810472190 H14 H 0.373071640 0.517530480 0.772559320 H15 H 0.325446090 0.660136010 0.746264230 H16 H 0.353590230 0.926325440 0.862534380 H17 H 0.304593240 0.125548510 0.879904680 H18 H 0.068936830 0.123271490 0.870544890 H19 H 0.137049710 0.602477030 0.769611680 H20 H 0.086111030 0.865166720 0.843440270 H21 H 0.012839900 0.507058230 0.852137180 H22 H 0.098626360 0.399999840 0.773656580 H23 H 0.156869070 0.922069250 0.798311190 H24 H -0.015956110 0.649102270 0.894494360 H25 H 0.391584580 0.780325220 0.948665190 H26 H 0.372114430 0.932350120 0.961117300 H27 H 0.370780250 0.992083730 0.906723040 H28 H 0.437099650 0.938715680 0.910862770 H29 H 0.106734480 0.210490660 1.004512100 H30 H 0.154887950 0.208628940 1.029274380 H31 H 0.229018310 0.126502760 0.985962130 H32 H 0.169337040 0.029913670 0.996358120 H33 H 0.030495060 0.983102610 0.937793310 H34 H -0.022408360 0.926268220 0.969429420 H35 H -0.048706450 0.768709610 0.934760050 H36 H -0.056107130 0.921214670 0.922044550 H37 H 0.283461080 0.780177090 0.718694340 H38 H 0.307526260 0.933450870 0.719527170 H39 H 0.221195080 0.990092540 0.758520560 H40 H 0.208637240 0.935049650 0.722498200 H41 H 0.486803360 0.220281570 0.780261190 H42 H 0.461566380 0.221621380 0.821761480 H43 H 0.397124300 0.133684930 0.773572300 H44 H 0.432059220 0.039167140 0.796104040 H45 H 0.010791830 0.122448190 0.839265430 H46 H 0.036955150 0.028893720 0.805841200 H47 H 0.066959990 0.212439400 0.773125990 H48 H -0.006162330 0.208095400 0.789908470 C1 C 0.232045480 0.694401150 0.960533920 C2 C 0.215215860 0.577359210 0.971149760 C3 C 0.159155960 0.541243940 0.975453190 C4 C 0.120292690 0.623939150 0.968973460 C5 C 0.136582190 0.742434780 0.958242560 C6 C 0.192282410 0.776747360 0.954096060 C7 C 0.291149280 0.729930600 0.956227070 C8 C 0.140883010 0.417488720 0.986694400 C9 C 0.095742420 0.830652420 0.951270480 C10 C 0.374128430 0.749687840 0.839443630 C11 C 0.350776750 0.782280710 0.814518670 C12 C 0.350102530 0.699369420 0.790103910 C13 C 0.373070690 0.583499020 0.791047000 C14 C 0.396826430 0.549146570 0.816030680 C15 C 0.397159730 0.632375190 0.840028820 C16 C 0.374215550 0.838503730 0.864764150 C17 C 0.325464520 0.733036730 0.763596420 C18 C 0.421271510 0.426617360 0.817245030 C19 C 0.160182280 0.121690160 0.858310120 C20 C 0.163232340 0.121375400 0.889649380 C21 C 0.215170570 0.122703710 0.897868600 C22 C 0.263914500 0.124418150 0.874269460 C23 C 0.261581170 0.124739950 0.842518570 C24 C 0.209790650 0.123391910 0.834775910 C25 C 0.105095870 0.120454180 0.850368460 C26 C 0.218844960 0.122409580 0.930999840 C27 C 0.312994780 0.126527880 0.817349460 C28 C 0.074212540 0.540877650 0.809579170 C29 C 0.111241840 0.625617300 0.792453740 C30 C 0.116061990 0.743392610 0.804380850 C31 C 0.083289970 0.774935330 0.833646670 C32 C 0.045700460 0.690494230 0.851234790 C33 C 0.041475600 0.574166860 0.839096030 C34 C 0.069949540 0.417948880 0.796488090 C35 C 0.155212000 0.833829150 0.786459040 C36 C 0.010686820 0.723135070 0.882223000 C37 C 0.368076130 0.861307680 0.944105150 C38 C 0.394148020 0.910779650 0.911213560 C39 C 0.151084030 0.219930320 1.004975240 C40 C 0.184710750 0.117257870 0.985389250 C41 C 0.007571630 0.900492250 0.947759090 C42 C -0.025674890 0.851131780 0.924746260 C43 C 0.282446570 0.861603630 0.733587740 C44 C 0.222173540 0.908390670 0.743724810 C45 C 0.449251910 0.230104990 0.799231560 C46 C 0.409313970 0.125438090 0.796143570 C47 C 0.042963610 0.115520960 0.817242910 C48 C 0.034978770 0.219720710 0.795214460 #END data_-179.229_CC1_alpha_4_4978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 29.9753 _cell_length_b 10.9819 _cell_length_c 17.3067 _cell_angle_alpha 90.0 _cell_angle_beta 29.9718 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.660690200 0.550531330 0.981927610 N2 N 0.521597330 0.082269510 1.381343940 N3 N 0.897449960 0.059589430 0.635420740 N4 N 0.700567380 0.772177560 1.017035500 N5 N 1.082018500 0.772231860 0.618380200 N6 N 0.717488890 0.772301530 1.364369810 N7 N 0.902828140 0.081839280 1.173010200 N8 N 0.533225990 0.059788910 1.536166450 N9 N 0.642729770 0.550460210 1.553987700 N10 N 1.069152540 0.059666440 0.828337240 N11 N 1.196762110 0.550449790 0.463781270 N12 N 1.075405980 0.082263980 0.446334290 H1 H 0.629893770 0.763388050 1.403320710 H2 H 0.948803630 0.767656510 0.724260500 H3 H 0.673040890 0.767694890 1.205216410 H4 H 0.897070530 0.237520140 0.596232260 H5 H 0.778123240 0.380379410 0.794202580 H6 H 0.549409300 0.290305580 1.275256140 H7 H 0.756478230 0.026079020 0.929426330 H8 H 0.559268630 0.490663870 1.206093160 H9 H 0.631526810 -0.027780040 1.196345850 H10 H 0.493488040 0.237581490 1.616229530 H11 H 0.765631600 0.490705660 1.409366140 H12 H 0.685950730 0.025953700 1.371853150 H13 H 0.824636530 0.290031170 1.301520560 H14 H 0.878195140 0.767277060 1.070433530 H15 H 1.033269620 0.763496110 0.803404310 H16 H 0.836941660 0.763957060 0.793073640 H17 H 0.572656370 0.380527530 1.576573830 H18 H 0.827928310 -0.027992230 1.212794000 H19 H 1.149413360 0.380304630 0.628710340 H20 H 1.125514610 0.290417590 0.424212310 H21 H 1.056505610 0.026481850 0.700459440 H22 H 1.109343540 0.237475500 0.787680590 H23 H 1.175111670 0.490568600 0.384311880 H24 H 1.039396380 -0.027304830 0.592673380 H25 H 0.556788580 0.676841230 1.163391820 H26 H 0.600527920 0.679355450 1.002140020 H27 H 0.743712920 0.763511810 0.835126380 H28 H 0.650005020 0.858090100 0.995867160 H29 H 0.521143910 -0.093345880 1.434352010 H30 H 0.417194500 -0.038394450 1.554623980 H31 H 0.411728320 0.117767130 1.666024040 H32 H 0.414986040 -0.034181070 1.696879170 H33 H 1.010876490 0.117559050 0.400653730 H34 H 0.973595590 -0.034443970 0.441156940 H35 H 1.023211710 -0.093297410 0.498111160 H36 H 1.111234060 -0.038616500 0.306239230 H37 H 1.177827520 0.763538040 0.565467120 H38 H 1.204479230 0.858003480 0.445129820 H39 H 1.223025320 0.676625440 0.333652690 H40 H 1.297080100 0.679082740 0.302999050 H41 H 0.645649340 0.858033180 1.558625690 H42 H 0.578682900 0.763257450 1.599042090 H43 H 0.720392420 0.676900830 1.502318680 H44 H 0.602859350 0.679206020 1.694009140 H45 H 0.955471700 -0.093727880 1.068093770 H46 H 0.971890660 -0.038796810 1.139189650 H47 H 1.077853050 0.117341430 0.932589970 H48 H 1.111883440 -0.034556120 0.860968550 C1 C 0.660064360 0.349183240 1.038513260 C2 C 0.613060140 0.266146740 1.154134330 C3 C 0.647023610 0.148815290 1.116592640 C4 C 0.728604500 0.115983870 0.961836220 C5 C 0.776902640 0.198699060 0.843703930 C6 C 0.742330150 0.314580860 0.882865390 C7 C 0.622870230 0.471730810 1.081148990 C8 C 0.597763600 0.060145890 1.238170410 C9 C 0.863447090 0.164847980 0.679413700 C10 C 0.807442640 0.767791630 0.960918700 C11 C 0.897536200 0.767707240 0.845415080 C12 C 0.924278980 0.767636430 0.883081450 C13 C 0.859546610 0.767515820 1.037882380 C14 C 0.768315810 0.767642790 1.155903070 C15 C 0.742951700 0.767721900 1.116612780 C16 C 0.781287950 0.767748690 0.918043760 C17 C 1.019555880 0.767553840 0.761556740 C18 C 0.699222370 0.767531070 1.320245750 C19 C 0.763633570 0.148581270 1.325955370 C20 C 0.690546860 0.115871790 1.390512970 C21 C 0.620830450 0.198723010 1.481572920 C22 C 0.625438270 0.314633040 1.506875700 C23 C 0.698730710 0.349119050 1.442585670 C24 C 0.767229500 0.265945500 1.352672500 C25 C 0.835903860 0.059826260 1.230676750 C26 C 0.543128890 0.164956610 1.550447180 C27 C 0.704203070 0.471707060 1.468766460 C28 C 1.101820710 0.198888770 0.675306310 C29 C 1.132124180 0.314645180 0.610323840 C30 C 1.141058440 0.349223410 0.519162560 C31 C 1.119263380 0.266272340 0.494092370 C32 C 1.088588750 0.149060860 0.558821930 C33 C 1.080028940 0.116295740 0.648971850 C34 C 1.093161880 0.164942510 0.770367960 C35 C 1.172975030 0.471675530 0.449942960 C36 C 1.065563360 0.060410830 0.532592990 C37 C 0.618175820 0.668399090 1.036747040 C38 C 0.682510970 0.771677570 0.961761250 C39 C 0.479088120 -0.011791800 1.491080400 C40 C 0.454053850 0.036487860 1.608948420 C41 C 0.983203360 0.036307670 0.470650800 C42 C 1.050819590 -0.011860160 0.428375750 C43 C 1.173508540 0.771648120 0.508684720 C44 C 1.227068010 0.668238150 0.390850840 C45 C 0.644155590 0.771609700 1.529187680 C46 C 0.655033110 0.668357820 1.571824170 C47 C 0.970137430 -0.012172940 1.080788380 C48 C 1.062971340 0.036167090 0.919938850 #END data_-179.171_CC1_alpha_15_5450 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 24.6126 _cell_length_b 10.9241 _cell_length_c 57.8522 _cell_angle_alpha 90.0 _cell_angle_beta 47.4466 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 1.044729140 0.692879840 0.955535550 N2 N 0.795856750 0.664003750 0.947517980 N3 N 0.837840990 1.161004680 0.994323690 N4 N 1.200942210 0.670133680 0.894213940 N5 N 1.343859180 1.161542740 0.810294690 N6 N 1.296525570 0.686393130 0.759265390 N7 N 0.984863760 1.152424300 0.795370250 N8 N 0.828579470 0.683869530 0.887468070 N9 N 1.173133910 0.661428060 0.760605430 N10 N 0.993171720 1.376574780 0.822691080 N11 N 1.255776200 1.382898590 0.822482700 N12 N 0.916276300 1.382849600 0.953739890 H1 H 1.245937260 0.577270230 0.798444320 H2 H 1.283283600 0.991929360 0.852100450 H3 H 1.227098780 0.633744760 0.843470270 H4 H 0.926380760 1.102539570 0.988609070 H5 H 0.978786390 0.901161240 0.972217890 H6 H 0.902451740 0.632511600 0.945670250 H7 H 0.802345250 0.988210740 0.976382050 H8 H 1.002515120 0.580144690 0.942107210 H9 H 0.759075730 0.842910300 0.960924650 H10 H 0.921384320 0.573566920 0.862346480 H11 H 1.182189550 0.839677850 0.746109820 H12 H 0.865937260 0.891835170 0.859369140 H13 H 1.082085610 0.982449950 0.772317210 H14 H 1.323168770 0.896984670 0.769764410 H15 H 1.353525360 1.099594650 0.773805900 H16 H 1.227586920 0.849759030 0.894412890 H17 H 1.040579970 0.627854860 0.813353960 H18 H 0.886692530 1.092665430 0.838046830 H19 H 1.172194550 1.376169140 0.810551370 H20 H 1.057494540 1.378427510 0.908414720 H21 H 0.935620910 1.373331550 0.879927380 H22 H 1.106841380 1.369800230 0.793351600 H23 H 1.189623650 1.376256660 0.870685790 H24 H 0.868779790 1.370888990 0.934918340 H25 H 1.093431890 0.516344640 0.937978370 H26 H 1.082978850 0.573607650 0.969606090 H27 H 1.178888600 0.730632610 0.934879390 H28 H 1.211409720 0.577827480 0.922271220 H29 H 0.711448370 0.720438590 0.948500410 H30 H 0.705727380 0.568254970 0.961000250 H31 H 0.815819510 0.508213820 0.906634380 H32 H 0.741418990 0.561914150 0.910705510 H33 H 0.883978020 1.289801370 1.004625610 H34 H 0.786368500 1.291786470 1.029382120 H35 H 0.799004800 1.373441790 0.985978930 H36 H 0.837801080 1.470346370 0.996364010 H37 H 1.386477910 1.287124840 0.773223820 H38 H 1.426083640 1.291757020 0.789972750 H39 H 1.310273250 1.376745300 0.839413430 H40 H 1.350790700 1.470637560 0.806044090 H41 H 1.346119710 0.563824050 0.722579260 H42 H 1.261422570 0.509195200 0.758608160 H43 H 1.279322680 0.719414330 0.718686000 H44 H 1.253392450 0.566199090 0.719530340 H45 H 0.895346620 1.278791990 0.821487910 H46 H 0.953421890 1.280532230 0.779968200 H47 H 1.056002180 1.367089980 0.773541330 H48 H 0.975978120 1.461477820 0.796113510 C1 C 0.946862210 0.757512290 0.958231080 C2 C 0.899601410 0.723289040 0.954014310 C3 C 0.846967800 0.805699490 0.960485120 C4 C 0.842400860 0.922655730 0.971215600 C5 C 0.889685590 0.958669160 0.975600510 C6 C 0.941530000 0.875936520 0.969073370 C7 C 1.001588560 0.669196790 0.951266400 C8 C 0.796627680 0.770370140 0.956104830 C9 C 0.885352470 1.082421160 0.986916230 C10 C 1.252130230 0.808428420 0.851218070 C11 C 1.280616420 0.924846180 0.839081840 C12 C 1.306625000 0.958333820 0.809620320 C13 C 1.303601370 0.873665110 0.792546820 C14 C 1.275037290 0.755748200 0.804450870 C15 C 1.249505010 0.724036740 0.833673980 C16 C 1.225156740 0.775805090 0.882214400 C17 C 1.336906240 1.081437830 0.796560740 C18 C 1.271602600 0.665383060 0.786544160 C19 C 0.971441000 0.951015390 0.815792300 C20 C 0.923094120 0.867802890 0.839802780 C21 C 0.947222110 0.750438730 0.839271690 C22 C 1.020376520 0.717764970 0.814384840 C23 C 1.069900350 0.800650450 0.789955660 C24 C 1.045107370 0.916553940 0.790836100 C25 C 0.944627720 1.073636550 0.816983130 C26 C 0.896438650 0.661636420 0.864598340 C27 C 1.147505160 0.766865340 0.763486560 C28 C 1.053319820 1.374622460 0.842570730 C29 C 1.120518120 1.376058940 0.834849750 C30 C 1.122988120 1.377419160 0.858405300 C31 C 1.057282420 1.377367860 0.889736550 C32 C 0.988984240 1.375941850 0.897933300 C33 C 0.987505250 1.374476540 0.874314170 C34 C 1.052325540 1.373345950 0.817377910 C35 C 1.193868490 1.378768140 0.850492900 C36 C 0.919070300 1.376218370 0.931055400 C37 C 1.096493950 0.599150960 0.947887060 C38 C 1.175788070 0.648153200 0.924895010 C39 C 0.743895720 0.639218600 0.943979940 C40 C 0.783609160 0.589691860 0.911088050 C41 C 0.838734660 1.280277940 1.005093390 C42 C 0.844373730 1.382817060 0.985435040 C43 C 1.374367970 1.279814480 0.795295000 C44 C 1.322157480 1.383789040 0.817388590 C45 C 1.290215570 0.590816320 0.743778700 C46 C 1.250410410 0.638005550 0.733594820 C47 C 0.952766320 1.270416840 0.799009100 C48 C 0.998667440 1.375064350 0.796090320 #END data_-179.123_CC1_alpha_33_3260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 27.1207 _cell_length_b 11.1377 _cell_length_c 18.5879 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.115860120 0.464994670 0.969292670 N2 N 0.089003120 0.469999320 0.624208640 N3 N 0.306520310 0.426818380 0.762728680 N4 N 0.070871630 0.254780220 1.045578680 N5 N 0.198382430 -0.234416700 1.038511700 N6 N -0.014309720 -0.213678990 0.883156510 N7 N 0.169231490 -0.251412780 0.532449580 N8 N 0.055324760 0.257339460 0.538536370 N9 N -0.027789370 -0.189085670 0.723777060 N10 N 0.271263890 -0.249109590 0.594141520 N11 N 0.284609910 -0.273978910 0.940576350 N12 N 0.362772140 0.195742690 0.772168020 H1 H -0.028930440 -0.034359590 0.903682810 H2 H 0.162953410 -0.021429180 1.053508440 H3 H 0.022800790 0.096302690 0.973019320 H4 H 0.284760870 0.423486320 0.869542880 H5 H 0.201394190 0.443918950 0.910664800 H6 H 0.080655770 0.467487030 0.762226530 H7 H 0.228829210 0.437940000 0.683382520 H8 H 0.063146410 0.468024940 0.888659250 H9 H 0.162667420 0.447152240 0.598130170 H10 H 0.000996440 0.208918940 0.611307300 H11 H 0.027894230 -0.309348240 0.698715320 H12 H 0.113537080 0.077173030 0.520818180 H13 H 0.094614520 -0.269556810 0.617509490 H14 H 0.071648060 -0.264115490 0.933619150 H15 H 0.150273030 -0.333421480 0.975470790 H16 H 0.138177850 0.181970660 1.075100890 H17 H -0.008547840 0.012677110 0.662371980 H18 H 0.173202020 -0.075988090 0.495871430 H19 H 0.270162320 -0.304565810 0.804850960 H20 H 0.335169650 0.033323900 0.862173400 H21 H 0.308011640 -0.050466640 0.640422200 H22 H 0.252904960 -0.354528320 0.681955010 H23 H 0.313368320 -0.103676050 0.956311630 H24 H 0.343074240 0.141068890 0.669600920 H25 H 0.040645850 0.471950340 1.002183700 H26 H 0.083569370 0.556520900 1.053962620 H27 H 0.120868630 0.369436820 1.101215930 H28 H 0.057181840 0.384964400 1.122479940 H29 H 0.106852740 0.457871760 0.512817870 H30 H 0.059484950 0.560799230 0.537136770 H31 H 0.003733010 0.392595740 0.568588620 H32 H 0.023182490 0.391121900 0.477115250 H33 H 0.363099190 0.406569890 0.841323080 H34 H 0.377146600 0.497142230 0.765112450 H35 H 0.377075040 0.317637680 0.686337630 H36 H 0.421676450 0.310930330 0.756493680 H37 H 0.220202330 -0.412516440 1.011393000 H38 H 0.235408120 -0.361258330 1.099353810 H39 H 0.296612410 -0.219057170 1.048975380 H40 H 0.309305240 -0.371951740 1.028064260 H41 H -0.083145340 -0.292584450 0.874534020 H42 H -0.081406690 -0.142677330 0.841393160 H43 H -0.031536290 -0.361920290 0.772629720 H44 H -0.088367260 -0.296139280 0.745380150 H45 H 0.230308230 -0.206286640 0.465604040 H46 H 0.204120340 -0.351487550 0.453633120 H47 H 0.235767790 -0.415924510 0.572542990 H48 H 0.282990250 -0.370821730 0.511762510 C1 C 0.137359710 0.456488900 0.843492480 C2 C 0.119793350 0.459777610 0.773186320 C3 C 0.152416060 0.453190670 0.714629930 C4 C 0.202788240 0.443264880 0.727525430 C5 C 0.221132360 0.439829570 0.798161300 C6 C 0.188317900 0.446419940 0.855565270 C7 C 0.102306740 0.463584590 0.903961390 C8 C 0.134196740 0.456622040 0.639942180 C9 C 0.274425660 0.429157170 0.812384200 C10 C 0.093548460 0.050990320 1.016699400 C11 C 0.128993000 -0.038398010 1.024465370 C12 C 0.121620720 -0.152974910 0.994781130 C13 C 0.078319240 -0.176581140 0.957206220 C14 C 0.042156430 -0.087372790 0.948892510 C15 C 0.050033690 0.025657660 0.978636600 C16 C 0.102280450 0.170468670 1.048356670 C17 C 0.158948010 -0.248271830 1.002719930 C18 C -0.003844550 -0.111488480 0.909188900 C19 C 0.109030410 -0.101656310 0.565185040 C20 C 0.093326740 0.016151860 0.555396450 C21 C 0.050833490 0.058948760 0.590151930 C22 C 0.024372500 -0.017866910 0.634806480 C23 C 0.039710560 -0.137051350 0.645267650 C24 C 0.081885080 -0.178038170 0.610429060 C25 C 0.153807530 -0.144097770 0.528110170 C26 C 0.033900030 0.183605230 0.580144150 C27 C 0.011913810 -0.219117590 0.692463200 C28 C 0.287131880 -0.186397430 0.716164540 C29 C 0.285069700 -0.218492050 0.788444980 C30 C 0.302296260 -0.139967330 0.841970060 C31 C 0.321591230 -0.029093130 0.822038850 C32 C 0.323946220 0.004689120 0.749320380 C33 C 0.306678300 -0.074089590 0.696972940 C34 C 0.268843560 -0.270586710 0.661090470 C35 C 0.300223430 -0.172975090 0.918711430 C36 C 0.344446400 0.121806830 0.727640450 C37 C 0.078208640 0.472181710 1.024571220 C38 C 0.083370970 0.368824130 1.078604730 C39 C 0.075185370 0.472214400 0.548817960 C40 C 0.035458190 0.377906380 0.532750320 C41 C 0.358004160 0.415654740 0.782846530 C42 C 0.382067240 0.308345120 0.744822650 C43 C 0.232573990 -0.334343590 1.042772500 C44 C 0.284165830 -0.296949670 1.017405600 C45 C -0.060641230 -0.227345660 0.844998380 C46 C -0.052172760 -0.277059360 0.769029100 C47 C 0.213809720 -0.283343660 0.493776220 C48 C 0.252172100 -0.338479300 0.544646630 #END data_-179.045_CC1_alpha_2_2883 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.8638 _cell_length_b 12.9674 _cell_length_c 40.9935 _cell_angle_alpha 32.8171 _cell_angle_beta 111.3873 _cell_angle_gamma 108.3507 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.834552410 1.586029660 0.084614530 N2 N 1.037190270 1.140814810 0.350418470 N3 N 0.826983670 0.667626030 0.330759430 N4 N 1.040185120 1.821124750 0.007160910 N5 N 1.427111290 1.357614180 0.072328070 N6 N 1.664789590 1.787395560 0.107806400 N7 N 1.740137700 0.670006970 0.466714890 N8 N 1.323051460 1.091542850 0.407783320 N9 N 1.737038910 1.587568170 0.229840550 N10 N 1.620800460 0.445461370 0.459848350 N11 N 1.448355420 0.932894740 0.187554030 N12 N 1.006151000 0.480762830 0.349615980 H1 H 1.486912880 1.884254560 0.082958470 H2 H 1.235730330 1.514817220 0.042790230 H3 H 1.276782900 1.842967300 0.047293840 H4 H 0.790758120 0.899413900 0.235921530 H5 H 0.816791740 1.225853120 0.167754340 H6 H 0.972344280 1.378603330 0.236126470 H7 H 0.922415600 0.790301400 0.361821460 H8 H 0.918216280 1.627627350 0.127264910 H9 H 1.013451000 0.867594800 0.402475290 H10 H 1.376874250 1.368133430 0.327216910 H11 H 1.824697100 1.361593760 0.274776040 H12 H 1.464431990 0.862392600 0.448630490 H13 H 1.773830830 1.032304190 0.367410030 H14 H 1.617307130 1.590195230 0.103890340 H15 H 1.599303110 1.400678470 0.104056510 H16 H 1.041608920 1.647740030 0.012534620 H17 H 1.552997830 1.455029280 0.284675100 H18 H 1.581569590 0.620539150 0.495551930 H19 H 1.563719440 0.766400890 0.290879790 H20 H 1.142443340 0.687690230 0.267823080 H21 H 1.367578210 0.423108140 0.435575570 H22 H 1.693820250 0.626292320 0.382970130 H23 H 1.246391700 0.885568670 0.184820930 H24 H 1.132026060 0.378997480 0.424419640 H25 H 0.871753010 1.872830940 0.026637530 H26 H 0.724276500 1.827140070 0.001963080 H27 H 0.854811230 1.762488040 -0.018028340 H28 H 0.880238660 1.996272000 -0.061951710 H29 H 1.094510220 0.912557760 0.447488750 H30 H 1.017706510 1.109459420 0.406847180 H31 H 1.214391360 1.314001170 0.360365090 H32 H 1.249060280 1.112478390 0.441977560 H33 H 0.758412990 0.608915660 0.291579700 H34 H 0.697506360 0.457783340 0.357522240 H35 H 0.918964990 0.317475490 0.422997860 H36 H 0.851270570 0.284793440 0.385411920 H37 H 1.601398710 1.228220910 0.105467450 H38 H 1.490476840 1.321253690 0.040555610 H39 H 1.325422590 1.067740630 0.104843560 H40 H 1.478734130 0.979209800 0.128862670 H41 H 1.804709140 1.981115420 0.086910260 H42 H 1.671579160 1.941131990 0.112372690 H43 H 1.886239740 1.655465310 0.191208080 H44 H 1.881993960 1.798768950 0.188481470 H45 H 1.680867700 0.381022190 0.545388690 H46 H 1.853657090 0.428815940 0.545860340 H47 H 1.827976110 0.505264580 0.464426230 H48 H 1.776856010 0.268975740 0.532431840 C1 C 0.893007750 1.324612170 0.194737930 C2 C 0.941970660 1.272028460 0.243801700 C3 C 0.953211800 1.079237950 0.304558660 C4 C 0.914773480 0.940211550 0.315409050 C5 C 0.865140210 0.990849930 0.266407850 C6 C 0.854672920 1.182471790 0.206496010 C7 C 0.882228400 1.528005310 0.131421750 C8 C 1.004925140 1.021986790 0.356865840 C9 C 0.824331750 0.844632570 0.277424200 C10 C 1.240338820 1.683543020 0.042394480 C11 C 1.296186600 1.574721780 0.052111900 C12 C 1.432489540 1.539734370 0.074298510 C13 C 1.511831860 1.615067090 0.086645150 C14 C 1.457048510 1.725276950 0.077069220 C15 C 1.321840760 1.758606250 0.055065260 C16 C 1.096968520 1.717836460 0.019131170 C17 C 1.492590190 1.424638140 0.084739120 C18 C 1.540262500 1.805739270 0.090001840 C19 C 1.622648610 0.925127400 0.413357270 C20 C 1.523315340 0.972122160 0.413169810 C21 C 1.496868740 1.163226340 0.366940790 C22 C 1.571225680 1.306279670 0.320970630 C23 C 1.671870550 1.261312480 0.320482220 C24 C 1.696818420 1.071276220 0.366621920 C25 C 1.648110570 0.723348490 0.462400170 C26 C 1.391833520 1.214482560 0.366328890 C27 C 1.751196180 1.411877850 0.271978360 C28 C 1.479594230 0.589970900 0.367717820 C29 C 1.474435570 0.703913070 0.309214740 C30 C 1.353172620 0.740716210 0.272459360 C31 C 1.237441280 0.661779990 0.295150720 C32 C 1.240911510 0.546432370 0.354106940 C33 C 1.361828560 0.511539280 0.389902530 C34 C 1.608212800 0.553496620 0.405343630 C35 C 1.346534840 0.861441740 0.210381080 C36 C 1.118902380 0.461717710 0.378628730 C37 C 0.828608720 1.789600570 0.024377610 C38 C 0.898402560 1.845129440 -0.015556790 C39 C 1.086876760 1.068567840 0.405147450 C40 C 1.222236140 1.158020690 0.402605000 C41 C 0.784982740 0.536073010 0.336290950 C42 C 0.892682390 0.390630520 0.378239380 C43 C 1.496385140 1.246185340 0.084467840 C44 C 1.430320430 1.049749200 0.125961100 C45 C 1.737022170 1.872405520 0.119228780 C46 C 1.820496110 1.723815930 0.184399860 C47 C 1.756139160 0.467542710 0.516826500 C48 C 1.752246580 0.419504910 0.492722650 #END data_-179.004_CC1_alpha_2_7605 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.8655 _cell_length_b 21.3706 _cell_length_c 27.5236 _cell_angle_alpha 53.9819 _cell_angle_beta 54.4566 _cell_angle_gamma 35.2563 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.191448650 1.184493060 0.084685000 N2 N -0.781268050 1.313228950 0.347498960 N3 N 0.068794430 0.795459920 0.335928660 N4 N 0.033321140 1.255362880 0.005829230 N5 N 0.920379900 0.936527340 0.074427410 N6 N 0.083774870 1.445228680 0.101839680 N7 N 0.110739920 1.100668350 0.464733220 N8 N -0.762337070 1.390599310 0.402855170 N9 N -0.216533530 1.508669660 0.222493920 N10 N 0.479370770 0.860037030 0.461678680 N11 N 1.056358520 0.759902030 0.191894670 N12 N 0.495790090 0.651244400 0.356349540 H1 H -0.126725140 1.486592900 0.076923870 H2 H 0.606916410 1.027982540 0.044144090 H3 H -0.028494610 1.366213720 0.043639270 H4 H 0.170849880 0.822862570 0.241001240 H5 H -0.019915630 1.002957260 0.170312240 H6 H -0.597168520 1.304472410 0.233759550 H7 H -0.274200500 0.985993160 0.363913130 H8 H -0.458760590 1.318748390 0.125077040 H9 H -0.592163440 1.151728010 0.401838350 H10 H -0.749525900 1.494516100 0.320821240 H11 H 0.033802260 1.380372940 0.268950310 H12 H -0.427134910 1.250954880 0.445252840 H13 H 0.052171770 1.249750260 0.363403230 H14 H 0.450733330 1.239106860 0.101038400 H15 H 0.805958760 1.049783360 0.103988790 H16 H 0.343173780 1.093588210 0.013525550 H17 H -0.480466330 1.491946650 0.277940350 H18 H -0.128874680 1.111391930 0.493774920 H19 H 0.850165100 0.816939010 0.293859330 H20 H 0.735049050 0.683825260 0.273902700 H21 H 0.426275980 0.782586130 0.439255320 H22 H 0.676934640 0.876366900 0.384539510 H23 H 0.967881400 0.704387130 0.190509380 H24 H 0.351213430 0.711789200 0.429776420 H25 H -0.356936080 1.346997700 0.024388050 H26 H -0.257245030 1.246567120 0.001613670 H27 H 0.124445170 1.140446600 -0.017148240 H28 H -0.036213060 1.280028000 -0.063059860 H29 H -0.883513830 1.294398880 0.444473560 H30 H -1.092725910 1.402986880 0.402557480 H31 H -1.010849090 1.509800870 0.354109070 H32 H -1.091166000 1.484201850 0.435818410 H33 H 0.362970790 0.651731790 0.299096200 H34 H 0.187364370 0.641719740 0.365200210 H35 H 0.271586210 0.644773530 0.429895430 H36 H 0.505256930 0.530504790 0.394225080 H37 H 1.139513320 0.880422820 0.107838970 H38 H 1.253980120 0.832588310 0.044058370 H39 H 1.188172180 0.715463240 0.110337800 H40 H 1.363230060 0.680360650 0.134401730 H41 H -0.029504540 1.595584020 0.078442870 H42 H -0.241589710 1.608826480 0.104013070 H43 H 0.038954280 1.495201810 0.183743140 H44 H -0.230927140 1.632561430 0.179048480 H45 H 0.128898380 0.980228100 0.545132100 H46 H 0.201894840 1.031012550 0.544407230 H47 H 0.536782930 0.932052730 0.464652240 H48 H 0.525929320 0.841451980 0.533953470 C1 C -0.309052760 1.160589340 0.194754160 C2 C -0.464943930 1.214075300 0.242805530 C3 C -0.454695420 1.152094580 0.304293920 C4 C -0.286302080 1.035987620 0.316901180 C5 C -0.127625130 0.980683610 0.268940320 C6 C -0.140108530 1.043321980 0.208283590 C7 C -0.323709190 1.227672880 0.130637210 C8 C -0.619020090 1.207919630 0.355540380 C9 C 0.051582360 0.857716880 0.281818640 C10 C 0.280961890 1.195872100 0.041310210 C11 C 0.489771030 1.108611890 0.052118270 C12 C 0.553900390 1.122904760 0.073685200 C13 C 0.405934930 1.225680120 0.084307110 C14 C 0.194546300 1.314645110 0.073612750 C15 C 0.133622250 1.299099810 0.052243240 C16 C 0.217994680 1.178489050 0.018732500 C17 C 0.774745670 1.030974850 0.085270980 C18 C 0.036595440 1.423853390 0.084716030 C19 C -0.173656670 1.239652470 0.409798510 C20 C -0.363113260 1.285090960 0.409219970 C21 C -0.476193110 1.376448120 0.361843360 C22 C -0.396731350 1.421481370 0.315125410 C23 C -0.205742030 1.376631870 0.315017580 C24 C -0.095686090 1.286133090 0.362296650 C25 C -0.058140050 1.143661950 0.460052370 C26 C -0.677014960 1.425168890 0.360809090 C27 C -0.120307720 1.423784770 0.265727620 C28 C 0.633224250 0.804794930 0.370927550 C29 C 0.770431750 0.792861350 0.312740160 C30 C 0.808971510 0.749231720 0.277020570 C31 C 0.708295920 0.717772160 0.300425510 C32 C 0.569354380 0.729255500 0.359076050 C33 C 0.532727750 0.772727070 0.393841180 C34 C 0.595821440 0.850709530 0.407462990 C35 C 0.953771720 0.736375760 0.215283180 C36 C 0.462408560 0.695882290 0.384351790 C37 C -0.221015470 1.258430830 0.023528510 C38 C -0.011200760 1.228884830 -0.016076870 C39 C -0.933194670 1.359245490 0.401309030 C40 C -0.960382120 1.444768280 0.397174570 C41 C 0.252308620 0.675347280 0.343296230 C42 C 0.382211290 0.621372100 0.385644410 C43 C 1.132363830 0.852022940 0.087576760 C44 C 1.194520770 0.744088370 0.130714750 C45 C -0.084494440 1.555609990 0.111448420 C46 C -0.117995940 1.548142010 0.176360350 C47 C 0.211579120 1.006181690 0.516056950 C48 C 0.453817200 0.906283100 0.493460780 #END data_-178.502_CC1_alpha_2_6653 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.6403 _cell_length_b 24.2015 _cell_length_c 35.259 _cell_angle_alpha 14.6052 _cell_angle_beta 130.0628 _cell_angle_gamma 129.2594 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.910749320 0.379971420 1.112326310 N2 N 1.077681530 1.374190000 0.451334340 N3 N 0.516081020 1.085658350 0.502422420 N4 N 0.976501490 0.240757930 1.300818690 N5 N 0.632980520 0.557654530 1.132565030 N6 N 1.186169340 0.908525540 1.041853460 N7 N 0.851349500 2.032102580 0.151563080 N8 N 1.164563660 1.714397680 0.304818900 N9 N 1.267771630 1.356286220 0.738731520 N10 N 0.590866270 1.895265330 0.170041370 N11 N 0.453882410 0.900964770 0.846660720 N12 N 0.359462860 1.196270050 0.452536770 H1 H 1.230469120 0.753983210 1.106347480 H2 H 0.731289990 0.393625810 1.208986290 H3 H 1.098401760 0.509717500 1.197827330 H4 H 0.535675340 0.765656430 0.737815190 H5 H 0.723215690 0.599023580 0.906471260 H6 H 1.056207000 0.968459950 0.735278210 H7 H 0.725183500 1.278117530 0.424347540 H8 H 1.060206870 0.591082170 1.005650090 H9 H 0.908495230 1.493811300 0.322554130 H10 H 1.267696350 1.501820440 0.503563060 H11 H 1.132464970 1.512981690 0.625821550 H12 H 1.015825730 1.880193560 0.201127920 H13 H 1.001657590 1.759863960 0.397106750 H14 H 0.962591690 0.823413190 1.051920970 H15 H 0.757341560 0.769539050 1.051434700 H16 H 0.801496130 0.219691230 1.287178550 H17 H 1.257999040 1.444922610 0.605979440 H18 H 0.868151570 2.054468680 0.082798190 H19 H 0.525916380 1.306312830 0.589129090 H20 H 0.384021400 1.001059000 0.652829070 H21 H 0.507192800 1.678401670 0.234112020 H22 H 0.599110080 1.682470100 0.359171590 H23 H 0.395795780 0.783806480 0.856620000 H24 H 0.431989970 1.514272380 0.265439290 H25 H 1.080198950 0.247579130 1.255542280 H26 H 0.970243560 0.073436670 1.318833160 H27 H 0.851230200 0.043637090 1.365975260 H28 H 0.997513010 -0.053957610 1.474552850 H29 H 1.067382710 1.713459240 0.210087710 H30 H 1.181644410 1.571091140 0.312153230 H31 H 1.289978520 1.537533850 0.424199970 H32 H 1.270883820 1.814060410 0.221572340 H33 H 0.356544570 0.890660890 0.600242680 H34 H 0.353788340 1.074966610 0.437995220 H35 H 0.361702920 1.393396750 0.272311740 H36 H 0.234308570 1.211167410 0.366230120 H37 H 0.573651800 0.734006590 1.047577590 H38 H 0.515841880 0.458404220 1.209970700 H39 H 0.397917460 0.562436630 1.053312810 H40 H 0.360622300 0.704267990 0.991284210 H41 H 1.345315480 0.942450110 1.091581880 H42 H 1.364163040 0.966343920 1.030758940 H43 H 1.247011710 1.296875440 0.831890310 H44 H 1.395847500 1.319333080 0.838976750 H45 H 0.730137810 2.231932430 -0.042439560 H46 H 0.783194850 2.326870520 -0.046333380 H47 H 0.667004870 2.024898940 0.155462770 H48 H 0.576889280 2.200964580 -0.012208540 C1 C 0.896387550 0.761161800 0.838741540 C2 C 0.959320410 0.957321010 0.716600450 C3 C 0.898695240 1.145925820 0.565907420 C4 C 0.774356910 1.135127910 0.539452090 C5 C 0.709465960 0.938417080 0.661445700 C6 C 0.770889840 0.753094440 0.810035490 C7 C 0.962259770 0.565656410 0.995771690 C8 C 0.964495460 1.354533620 0.435697680 C9 C 0.577729700 0.925383420 0.634604960 C10 C 0.913414440 0.435261200 1.210218050 C11 C 0.819104600 0.472004230 1.185081590 C12 C 0.835426280 0.611866080 1.127963380 C13 C 0.947384380 0.714359440 1.096305550 C14 C 1.043547340 0.678991750 1.121077700 C15 C 1.025873280 0.539935990 1.177723460 C16 C 0.893705030 0.287817670 1.270110890 C17 C 0.736076690 0.651831850 1.100958220 C18 C 1.162505670 0.786776890 1.087918650 C19 C 0.997680890 1.836506950 0.285828530 C20 C 1.048194960 1.800323960 0.288005480 C21 C 1.142513710 1.659154030 0.403044270 C22 C 1.185347320 1.554875020 0.515703620 C23 C 1.135380990 1.589609600 0.515179300 C24 C 1.042002300 1.729993140 0.400387790 C25 C 0.898659490 1.985277630 0.163831760 C26 C 1.196612760 1.619706950 0.406371470 C27 C 1.180171400 1.479903510 0.634033070 C28 C 0.522347320 1.514782870 0.400288130 C29 C 0.502924110 1.318443770 0.545158620 C30 C 0.452949390 1.130945730 0.638034910 C31 C 0.422755380 1.143100330 0.583699320 C32 C 0.441761200 1.340017510 0.437733940 C33 C 0.491461400 1.524181030 0.347238720 C34 C 0.574809220 1.709128830 0.305141490 C35 C 0.432143870 0.922015200 0.791777250 C36 C 0.409771460 1.354738740 0.378966520 C37 C 0.984345710 0.198453290 1.261668830 C38 C 0.946961980 0.093632440 1.359317310 C39 C 1.133131020 1.587372750 0.315144090 C40 C 1.224014430 1.663343290 0.319390730 C41 C 0.386844590 1.054849470 0.489183030 C42 C 0.331626450 1.229240650 0.383484020 C43 C 0.541767880 0.609275070 1.101218520 C44 C 0.430060450 0.687553630 0.999382280 C45 C 1.306366710 1.006512200 1.012614500 C46 C 1.304517190 1.256655330 0.849920630 C47 C 0.754195600 2.180289330 0.027078640 C48 C 0.643122670 2.075503990 0.086610280 #END data_-178.220_CC1_alpha_15_2087 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 24.6831 _cell_length_b 10.922 _cell_length_c 44.8787 _cell_angle_alpha 90.0 _cell_angle_beta 71.2395 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.024695270 4.448847790 0.808753860 N2 N 0.183795830 4.924725760 0.760232460 N3 N -0.016183800 4.935471840 0.894763070 N4 N 0.085326840 4.225410530 0.820505790 N5 N 0.136002170 4.215160910 0.952902780 N6 N 0.345801020 4.226908740 0.822294590 N7 N 0.368916120 4.916049730 0.890428950 N8 N 0.303361450 4.947962620 0.762525280 N9 N 0.413722990 4.452544700 0.796330270 N10 N 0.270048080 4.932922200 0.950192660 N11 N 0.125696380 4.434841520 0.994347630 N12 N 0.005365090 4.907904580 0.956438460 H1 H 0.296916100 4.237911110 0.792529220 H2 H 0.094696130 4.223131110 0.907063860 H3 H 0.194423060 4.231558650 0.809193040 H4 H -0.043423190 4.756393620 0.894086910 H5 H -0.006462870 4.616383430 0.851184850 H6 H 0.133955810 4.714418090 0.769592970 H7 H 0.068697840 4.973759490 0.844378380 H8 H 0.094544340 4.512411520 0.772561740 H9 H 0.148297510 5.032015450 0.799782770 H10 H 0.326155740 4.770519290 0.747315000 H11 H 0.418332850 4.509235700 0.839500630 H12 H 0.320170540 4.977866580 0.815774610 H13 H 0.392583980 4.709122450 0.861610760 H14 H 0.278004120 4.226948150 0.879511230 H15 H 0.224335860 4.226007550 0.934531050 H16 H 0.045795350 4.229566280 0.868796460 H17 H 0.367806050 4.624953010 0.773518190 H18 H 0.331230970 5.028239920 0.865472210 H19 H 0.200296300 4.607800250 0.977566000 H20 H 0.034372420 4.697492630 0.972337130 H21 H 0.168401000 4.965816620 0.947565760 H22 H 0.277154450 4.753114630 0.963140770 H23 H 0.050319910 4.495034820 0.988307540 H24 H 0.076981130 5.019628090 0.943331750 H25 H 0.063025510 4.325067130 0.771174570 H26 H -0.012888660 4.320713870 0.787634700 H27 H -0.005770040 4.232190760 0.837059900 H28 H 0.026645320 4.139978310 0.803307480 H29 H 0.220095810 5.101572390 0.760461830 H30 H 0.214768350 5.049177330 0.723947110 H31 H 0.289523670 4.892944160 0.720000880 H32 H 0.313497150 5.045796480 0.721591480 H33 H -0.083070820 4.873506110 0.935110740 H34 H -0.087629430 5.027311000 0.922997200 H35 H -0.004333290 5.085765390 0.939327640 H36 H -0.063047200 5.027877500 0.970693180 H37 H 0.182093260 4.221608010 0.985676970 H38 H 0.120640710 4.125409370 0.995437970 H39 H 0.057123540 4.306718880 1.003911910 H40 H 0.100038940 4.302535120 1.029078920 H41 H 0.420958750 4.143325310 0.795550840 H42 H 0.390709460 4.240219500 0.773164310 H43 H 0.445485900 4.323533360 0.822254440 H44 H 0.478593570 4.324748840 0.780676920 H45 H 0.339806090 5.090846450 0.910233400 H46 H 0.404673390 5.035690340 0.914640020 H47 H 0.351652200 4.875356720 0.951624380 H48 H 0.329970320 5.026935930 0.964682210 C1 C 0.063257930 4.651585910 0.809028180 C2 C 0.103675230 4.736691960 0.792430360 C3 C 0.106202310 4.853719010 0.804892670 C4 C 0.067726200 4.884147030 0.834168150 C5 C 0.026659440 4.799322820 0.851229820 C6 C 0.024740450 4.683774870 0.838553160 C7 C 0.061540680 4.529411510 0.795396390 C8 C 0.148840310 4.944568230 0.787502890 C9 C -0.014236700 4.830618470 0.882282370 C10 C 0.138823050 4.227278950 0.857003490 C11 C 0.135690130 4.224834500 0.888513220 C12 C 0.185660830 4.224563950 0.897061620 C13 C 0.238712570 4.226910720 0.873619430 C14 C 0.242634440 4.229350320 0.841699880 C15 C 0.192717430 4.229574650 0.833631990 C16 C 0.085680050 4.227622030 0.848711230 C17 C 0.182789240 4.221975700 0.930377180 C18 C 0.298632700 4.231833060 0.816688180 C19 C 0.356016350 4.852720650 0.841662150 C20 C 0.337791460 4.887487740 0.816608410 C21 C 0.341783760 4.806169030 0.791747300 C22 C 0.364233330 4.689699540 0.792366460 C23 C 0.382835090 4.653143860 0.817476350 C24 C 0.378590580 4.734818420 0.841918050 C25 C 0.351240050 4.939897030 0.867459790 C26 C 0.322582770 4.842119040 0.765103320 C27 C 0.406690410 4.529948410 0.818338600 C28 C 0.190919460 4.791421140 0.962088990 C29 C 0.171909120 4.674058690 0.972337330 C30 C 0.115369490 4.638595280 0.976161870 C31 C 0.078244930 4.722291640 0.969592670 C32 C 0.096745980 4.841123050 0.959230750 C33 C 0.152905020 4.874750320 0.955533060 C34 C 0.250461470 4.826265710 0.958309680 C35 C 0.094799300 4.514444430 0.986961480 C36 C 0.057702500 4.930567230 0.952293490 C37 C 0.026935490 4.331557570 0.793227340 C38 C 0.030473320 4.225974220 0.815070920 C39 C 0.223920200 5.020787500 0.745269270 C40 C 0.285690180 4.973445220 0.735286270 C41 C -0.058060850 4.956156490 0.925497030 C42 C -0.029214170 5.002931000 0.948915500 C43 C 0.138193830 4.213222430 0.984818660 C44 C 0.101074830 4.315391250 1.004674440 C45 C 0.398434860 4.230065460 0.795858760 C46 C 0.437611670 4.333874820 0.799602980 C47 C 0.361951310 5.008631370 0.914557650 C48 C 0.329351140 4.957193940 0.947225080 #END data_-178.042_CC1_alpha_2_8865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.4254 _cell_length_b 17.5127 _cell_length_c 52.541 _cell_angle_alpha 14.5925 _cell_angle_beta 117.3784 _cell_angle_gamma 109.6553 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.480500290 -0.762764780 1.283285240 N2 N 0.455433270 0.724407100 0.813227790 N3 N 0.871154620 -0.424390480 1.156954960 N4 N 0.246732020 -0.745078750 1.227435170 N5 N 0.202652400 -0.611133520 1.056678030 N6 N -0.215899390 0.614450300 0.682717540 N7 N 0.171799310 1.563878610 0.362655560 N8 N 0.256806210 1.376262750 0.554683130 N9 N -0.215558240 1.282993510 0.477047920 N10 N 0.381410880 1.016814200 0.532117880 N11 N 0.365518510 -0.418176280 0.981296490 N12 N 0.840991080 -0.402138220 1.089525340 H1 H -0.134097670 0.399921680 0.796319470 H2 H 0.262839570 -0.775791120 1.163839300 H3 H 0.051428690 -0.157852010 1.003640290 H4 H 0.814964400 -0.796982830 1.275590040 H5 H 0.650497990 -0.746769920 1.268784550 H6 H 0.425261150 0.184699700 0.984522570 H7 H 0.722346740 0.112554530 0.992871620 H8 H 0.378825440 -0.284219060 1.134527670 H9 H 0.596884230 0.642574200 0.829951950 H10 H 0.106669300 1.279732680 0.575929300 H11 H -0.173677300 1.341958590 0.425611100 H12 H 0.265293950 1.455396420 0.481776280 H13 H -0.002460930 1.445917680 0.399249290 H14 H -0.072486430 0.210055450 0.794471650 H15 H 0.044308780 -0.119933640 0.878231700 H16 H 0.338652320 -0.988765330 1.283446060 H17 H -0.042144440 1.286045790 0.525452890 H18 H 0.294567360 1.534089060 0.415672900 H19 H 0.326849250 0.209114470 0.775024040 H20 H 0.672816640 -0.536337400 1.093015520 H21 H 0.580717560 0.531177810 0.734194680 H22 H 0.268957870 0.810433870 0.572310340 H23 H 0.532585630 -0.728484990 1.120977380 H24 H 0.773366130 0.127319360 0.908592760 H25 H 0.325159360 -0.689177700 1.265294300 H26 H 0.464403370 -1.105500130 1.416598180 H27 H 0.419566320 -1.226344510 1.406535570 H28 H 0.294691860 -1.146280630 1.388062890 H29 H 0.493997870 1.141794960 0.676692290 H30 H 0.458526670 1.078733490 0.724703600 H31 H 0.232601530 1.270731230 0.624458120 H32 H 0.279673340 1.591634300 0.521163530 H33 H 0.970121570 -0.889098530 1.296833410 H34 H 1.063193950 -0.703712490 1.259820520 H35 H 0.955286180 -0.208108140 1.057563570 H36 H 1.038523960 -0.616951690 1.183648140 H37 H 0.137195860 -0.391334260 0.941354940 H38 H 0.194445010 -0.844763800 1.097493230 H39 H 0.416756180 -0.949775550 1.163345990 H40 H 0.347757540 -0.753526130 1.062236130 H41 H -0.409150420 0.922474180 0.568503710 H42 H -0.307544000 0.909473810 0.609931160 H43 H -0.337203270 1.259320120 0.441655680 H44 H -0.411894360 1.470471100 0.393722000 H45 H 0.333459810 1.619968750 0.353111030 H46 H 0.187416240 1.883385480 0.234466370 H47 H 0.202960600 1.367091470 0.380932890 H48 H 0.335177820 1.437961600 0.367359730 C1 C 0.530154430 -0.300203570 1.133119490 C2 C 0.501226520 0.035205030 1.028203970 C3 C 0.569907570 0.188346840 0.976306650 C4 C 0.667774640 0.000905810 1.030947760 C5 C 0.698207330 -0.337938870 1.136880840 C6 C 0.629220940 -0.485809520 1.187113210 C7 C 0.456566110 -0.454725150 1.185700420 C8 C 0.540060070 0.543454690 0.865198210 C9 C 0.801594290 -0.538462350 1.195351130 C10 C 0.166875580 -0.495844200 1.096310010 C11 C 0.183459140 -0.543253020 1.087361650 C12 C 0.097615900 -0.290421090 0.978801530 C13 C -0.004807280 0.010198000 0.879487690 C14 C -0.022961350 0.062080400 0.887004450 C15 C 0.062948750 -0.190956630 0.995219560 C16 C 0.258515730 -0.765362790 1.211329080 C17 C 0.114361960 -0.338251070 0.968422030 C18 C -0.131175350 0.379640110 0.782311330 C19 C 0.138613000 1.458047750 0.436560370 C20 C 0.181494860 1.429995480 0.475615820 C21 C 0.117136690 1.367925940 0.508080630 C22 C 0.009426960 1.334248250 0.500916140 C23 C -0.035147800 1.361909590 0.461659520 C24 C 0.029702010 1.423493770 0.429815830 C25 C 0.208154880 1.522754710 0.403234910 C26 C 0.161821100 1.337714880 0.549589650 C27 C -0.149190690 1.326673870 0.453745890 C28 C 0.444575910 0.410807130 0.739568130 C29 C 0.414031450 0.151107270 0.814196120 C30 C 0.495614940 -0.193065590 0.942314270 C31 C 0.608012800 -0.272979010 0.994418670 C32 C 0.640277080 -0.013940810 0.920407540 C33 C 0.558350700 0.325764810 0.793647720 C34 C 0.357298480 0.769808180 0.605376850 C35 C 0.464107700 -0.470151950 1.022240370 C36 C 0.759302720 -0.096125190 0.974731860 C37 C 0.401961170 -0.888656100 1.326916900 C38 C 0.342676200 -1.025769120 1.344466100 C39 C 0.434063310 1.070974790 0.704315870 C40 C 0.292423350 1.341055450 0.596902890 C41 C 0.969973950 -0.643440960 1.221278560 C42 C 0.955086270 -0.453306800 1.132925800 C43 C 0.210201980 -0.630465140 1.036240030 C44 C 0.343787150 -0.709919210 1.068303910 C45 C -0.318285820 0.916585010 0.585548020 C46 C -0.326069940 1.251636140 0.466262600 C47 C 0.247736620 1.625617870 0.332903790 C48 C 0.288711540 1.360207980 0.401633790 #END data_-177.191_CC1_alpha_14_5923 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 37.6986 _cell_length_b 10.9434 _cell_length_c 24.5878 _cell_angle_alpha 90.0 _cell_angle_beta 34.3877 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.111859270 1.063248170 1.396500610 N2 N 0.012543780 0.568178870 1.408179360 N3 N 0.082988800 1.037113180 1.171972810 N4 N 0.234964250 1.042548720 1.299105780 N5 N 0.481775820 1.065290260 0.834727850 N6 N 0.418033580 0.573997750 1.049767320 N7 N 0.348697170 0.346187040 0.824951190 N8 N 0.092589950 0.346376680 1.289462230 N9 N 0.361065980 0.350340260 1.071648870 N10 N 0.369650000 0.568318080 0.729602150 N11 N 0.478521660 1.040987470 0.717504130 N12 N 0.202912890 1.059452680 0.957199920 H1 H 0.334107010 0.633399120 1.189393290 H2 H 0.378605870 1.098687780 1.017812600 H3 H 0.291073660 0.834291180 1.232735750 H4 H 0.113134510 1.148793310 1.196652710 H5 H 0.110286910 1.095742080 1.294829230 H6 H 0.051579570 0.739983920 1.421899070 H7 H 0.051692310 0.828569180 1.251788360 H8 H 0.085446070 0.884730770 1.446118190 H9 H 0.020274710 0.627335640 1.318649570 H10 H 0.134061270 0.355165430 1.313105280 H11 H 0.416482690 0.358062440 0.932362870 H12 H 0.179857990 0.349964420 1.106592730 H13 H 0.377563770 0.352442980 0.890131530 H14 H 0.461230630 0.743931960 0.933086560 H15 H 0.511037210 0.886911300 0.810084880 H16 H 0.282538170 1.152634090 1.184143290 H17 H 0.245002740 0.353280680 1.189255700 H18 H 0.251810210 0.353733120 0.940619160 H19 H 0.455406340 0.831528990 0.703365420 H20 H 0.306978090 1.094624380 0.876556150 H21 H 0.285800060 0.737750350 0.833524880 H22 H 0.445308290 0.629713820 0.679242170 H23 H 0.399872440 1.150592150 0.808037430 H24 H 0.200656850 0.880031190 0.933280060 H25 H 0.113815080 1.006446250 1.476905170 H26 H 0.088336480 1.158553840 1.496051240 H27 H 0.195987880 1.218176440 1.332345420 H28 H 0.191043480 1.164098270 1.406755290 H29 H -0.011397630 0.440580730 1.376391180 H30 H -0.058017870 0.438190730 1.495466850 H31 H 0.031323420 0.355237480 1.435376870 H32 H 0.007692470 0.259454690 1.410444150 H33 H 0.117562860 1.213195280 1.106527900 H34 H 0.052263310 1.157072170 1.151450180 H35 H 0.119436680 0.999942160 1.023057830 H36 H 0.144373590 1.152359410 0.978308160 H37 H 0.563627260 1.007282650 0.688530430 H38 H 0.563312710 1.160118210 0.713727110 H39 H 0.481890410 1.217750140 0.749459080 H40 H 0.552516830 1.162867870 0.630006660 H41 H 0.451374290 0.445680140 1.062260030 H42 H 0.367977980 0.447360860 1.162628110 H43 H 0.460077430 0.360207740 0.958201020 H44 H 0.417131890 0.265409080 1.058129270 H45 H 0.310830900 0.353549290 0.792711800 H46 H 0.378205440 0.259748690 0.717237010 H47 H 0.444615950 0.442715970 0.647791970 H48 H 0.407758440 0.439245960 0.629459760 C1 C 0.082313800 0.922479400 1.362878370 C2 C 0.060359890 0.805767410 1.378705500 C3 C 0.049022370 0.770346210 1.339028440 C4 C 0.059989780 0.853399220 1.283369970 C5 C 0.082145880 0.971569530 1.266694940 C6 C 0.093153290 1.005194290 1.306502040 C7 C 0.093808910 0.957280030 1.405394830 C8 C 0.025752860 0.646945440 1.355364980 C9 C 0.093994480 1.060161610 1.207720860 C10 C 0.329105180 0.975914440 1.134182350 C11 C 0.377308080 1.008715230 1.037879750 C12 C 0.425525110 0.925869220 0.964205770 C13 C 0.424696520 0.809853690 0.988399610 C14 C 0.376395890 0.775290520 1.085254030 C15 C 0.328986840 0.858457010 1.157364300 C16 C 0.279071480 1.064666790 1.210019540 C17 C 0.476797370 0.959756410 0.861971450 C18 C 0.375097850 0.652606280 1.111633800 C19 C 0.280562060 0.351078770 0.989503150 C20 C 0.218682700 0.350765950 1.085997180 C21 C 0.204997660 0.351499110 1.159191620 C22 C 0.254133180 0.352617490 1.134325540 C23 C 0.316862930 0.352928520 1.037272760 C24 C 0.329612020 0.352174500 0.965640520 C25 C 0.293541280 0.350474740 0.914190180 C26 C 0.139602440 0.351201780 1.261624550 C27 C 0.369238740 0.354087430 1.010215730 C28 C 0.373118090 0.770771130 0.763873630 C29 C 0.408931980 0.854972050 0.747474840 C30 C 0.385669530 0.972582840 0.787758800 C31 C 0.326141700 1.004508130 0.844550050 C32 C 0.289384410 0.920612490 0.861807050 C33 C 0.313096680 0.804440960 0.821449780 C34 C 0.398707510 0.648004380 0.720627710 C35 C 0.423170260 1.062449140 0.770972820 C36 C 0.226336940 0.953662830 0.921646810 C37 C 0.121744680 1.087612160 1.441358790 C38 C 0.188188580 1.136690800 1.367551990 C39 C -0.010100840 0.449495800 1.419314450 C40 C 0.030246130 0.346516360 1.392165230 C41 C 0.096623520 1.130949060 1.114745520 C42 C 0.140476270 1.081999070 1.014797790 C43 C 0.534170870 1.088653810 0.732172590 C44 C 0.511151490 1.136104460 0.706074620 C45 C 0.411967450 0.455952080 1.083789540 C46 C 0.416000100 0.351854540 1.037046580 C47 C 0.356014080 0.346229420 0.757028570 C48 C 0.399312050 0.450387420 0.683851060 #END data_-177.109_CC1_alpha_14_4155 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 10.9589 _cell_length_b 27.8408 _cell_length_c 21.297 _cell_angle_alpha 90.0 _cell_angle_beta 120.7784 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.156529670 0.717547690 0.069075990 N2 N 0.173411510 0.720641710 0.421655180 N3 N 0.491010790 0.642593760 0.256830720 N4 N -0.239499040 0.813879260 -0.003733850 N5 N 0.259320120 0.931567850 -0.012224330 N6 N -0.018955480 1.015133290 0.169050320 N7 N 0.775708790 0.940244990 0.503614560 N8 N 0.297367850 0.809551830 0.511626430 N9 N 0.120940320 1.009101470 0.332073590 N10 N 0.918008890 0.895532590 0.429688640 N11 N 0.567508880 0.905519680 0.077201330 N12 N 0.703958950 0.700204680 0.240323380 H1 H -0.155002680 0.958146300 0.150392760 H2 H 0.070619500 0.871682860 -0.022854440 H3 H -0.185225600 0.890124120 0.074718110 H4 H 0.326993650 0.655576830 0.151063740 H5 H 0.097487500 0.686019600 0.118813810 H6 H 0.001878850 0.728032100 0.282778650 H7 H 0.413158180 0.671395990 0.345947120 H8 H -0.177127750 0.738154560 0.156673170 H9 H 0.366870590 0.695657230 0.439748110 H10 H 0.124471540 0.852314230 0.443871240 H11 H 0.320559620 1.026792210 0.350883910 H12 H 0.521546590 0.847610300 0.522549100 H13 H 0.532755100 0.981449330 0.425769860 H14 H 0.126711940 0.996090790 0.108156050 H15 H 0.275454000 0.986839110 0.056754460 H16 H -0.098877090 0.810633210 -0.041386790 H17 H 0.137364170 0.927474320 0.392673530 H18 H 0.744468070 0.875260110 0.540705630 H19 H 0.704149670 0.920051300 0.216220340 H20 H 0.619828960 0.772097700 0.151798870 H21 H 0.851217910 0.809457380 0.379236330 H22 H 0.829407480 0.942988110 0.342505300 H23 H 0.531456800 0.832453820 0.058507680 H24 H 0.803422550 0.726312190 0.346276830 H25 H -0.353577460 0.749016710 0.044212180 H26 H -0.361216780 0.700952700 -0.012817080 H27 H -0.250564880 0.752047390 -0.065381500 H28 H -0.414435190 0.775126690 -0.079736640 H29 H 0.341534050 0.714802280 0.532453730 H30 H 0.168063470 0.699591780 0.513415550 H31 H 0.093771300 0.784811270 0.487343550 H32 H 0.237921930 0.774873560 0.577816720 H33 H 0.529881240 0.626368390 0.170818000 H34 H 0.603265220 0.586344300 0.246690670 H35 H 0.774294110 0.648715260 0.325998220 H36 H 0.791454560 0.632794730 0.249913630 H37 H 0.417235850 0.984801240 0.012307130 H38 H 0.326408930 0.961601390 -0.078356550 H39 H 0.445322690 0.882847120 -0.033795990 H40 H 0.565630470 0.931266890 -0.014459470 H41 H -0.116510280 1.073520530 0.185285410 H42 H -0.144537420 1.018682190 0.219074490 H43 H 0.137646410 1.073314060 0.282531110 H44 H 0.019543830 1.074474960 0.316687930 H45 H 0.957526000 0.895790500 0.564601780 H46 H 0.983159380 0.958854250 0.579263370 H47 H 0.945003510 0.970218130 0.455086640 H48 H 1.091117520 0.932024950 0.511483700 C1 C 0.033750350 0.708510690 0.194071310 C2 C 0.074707010 0.713684120 0.267266980 C3 C 0.211644880 0.700407450 0.322905560 C4 C 0.306741920 0.681917450 0.304167200 C5 C 0.267103570 0.676458810 0.230549940 C6 C 0.131060840 0.689795710 0.176100210 C7 C -0.110641030 0.722720250 0.136769370 C8 C 0.256103970 0.705730010 0.400613190 C9 C 0.367141930 0.656969250 0.210137360 C10 C -0.066001270 0.875848470 0.022413970 C11 C 0.040281390 0.892163300 0.010326060 C12 C 0.110996500 0.935634250 0.040905130 C13 C 0.073830880 0.962438680 0.083757090 C14 C -0.033250530 0.946494640 0.096479870 C15 C -0.102268800 0.903352300 0.065779290 C16 C -0.138354880 0.830070100 -0.010302600 C17 C 0.223728040 0.953224170 0.028414720 C18 C -0.073416170 0.974631710 0.141789420 C19 C 0.544472100 0.914203240 0.477619130 C20 C 0.468560940 0.878989930 0.489620710 C21 C 0.321165920 0.883252800 0.459298140 C22 C 0.251072720 0.923228570 0.416820250 C23 C 0.326097680 0.959107530 0.404174580 C24 C 0.472089140 0.954339250 0.434622080 C25 C 0.699075730 0.908756170 0.510036030 C26 C 0.239787520 0.846139840 0.471678560 C27 C 0.252774830 1.001596120 0.359258080 C28 C 0.784972680 0.868651420 0.304478920 C29 C 0.714110650 0.882463320 0.231404860 C30 C 0.653701320 0.847957970 0.175471620 C31 C 0.665372740 0.799523310 0.193803530 C32 C 0.736562060 0.784971840 0.267293100 C33 C 0.795677000 0.819609870 0.322037380 C34 C 0.847515640 0.905612790 0.362084610 C35 C 0.578218120 0.862190410 0.097877550 C36 C 0.749842910 0.733744520 0.287278460 C37 C -0.300542130 0.732769050 0.017323250 C38 C -0.303037410 0.768397500 -0.038274380 C39 C 0.228399350 0.724435750 0.499577910 C40 C 0.207003960 0.775279010 0.520048030 C41 C 0.580869550 0.624199450 0.230648400 C42 C 0.723177360 0.651003840 0.266170210 C43 C 0.371780030 0.952119670 -0.020650230 C44 C 0.490707450 0.915458120 -0.000636700 C45 C -0.066354430 1.039726100 0.212860300 C46 C 0.059638630 1.052144560 0.288726710 C47 C 0.926862520 0.931109650 0.537701960 C48 C 0.974981710 0.934807980 0.481718700 #END data_-176.785_CC1_alpha_33_520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.2001 _cell_length_b 29.6948 _cell_length_c 10.9165 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.169415960 0.240197310 0.345156730 N2 N -0.014506490 0.050802220 0.363541460 N3 N -0.028252040 0.173671180 -0.123718970 N4 N 0.342941210 0.233814650 0.362783350 N5 N 0.520356970 0.181293060 -0.138270270 N6 N 0.533427020 0.046980240 0.326196140 N7 N 0.257619530 -0.097867370 -0.144881580 N8 N 0.062584040 -0.039055680 0.334270970 N9 N 0.437734930 -0.037041800 0.346898570 N10 N 0.237860250 -0.038199330 -0.363930700 N11 N 0.439720570 0.145074890 -0.360711440 N12 N 0.064877050 0.154613280 -0.349886430 H1 H 0.461700640 0.084106030 0.440398130 H2 H 0.439325950 0.215711190 0.036527520 H3 H 0.407507540 0.156251600 0.391175930 H4 H 0.045361560 0.224179400 -0.063026160 H5 H 0.102025230 0.227768060 0.137392150 H6 H 0.069329170 0.121504260 0.398599620 H7 H -0.038079360 0.113203160 0.044631580 H8 H 0.149861280 0.184183360 0.453993700 H9 H -0.056332390 0.052275910 0.185640590 H10 H 0.156889940 -0.022641250 0.443537580 H11 H 0.455368700 -0.056013680 0.166403090 H12 H 0.113458810 -0.063501140 0.122688680 H13 H 0.354163110 -0.075131140 0.024589000 H14 H 0.542512480 0.087675800 0.118407850 H15 H 0.560146100 0.118732970 -0.082402100 H16 H 0.361308120 0.254795680 0.184146890 H17 H 0.290438450 -0.030864540 0.384947370 H18 H 0.145768510 -0.086885740 -0.081167390 H19 H 0.385945440 0.064122800 -0.359136000 H20 H 0.212789630 0.168038440 -0.348310030 H21 H 0.143960930 0.029191020 -0.352686740 H22 H 0.350747190 -0.013991090 -0.358185800 H23 H 0.347096480 0.189422440 -0.347976250 H24 H 0.044866170 0.085871480 -0.342978670 H25 H 0.223980800 0.239277540 0.520388540 H26 H 0.187860260 0.292092180 0.468319410 H27 H 0.290022740 0.295554580 0.308649580 H28 H 0.327601820 0.292892140 0.460431860 H29 H -0.080813520 -0.005741240 0.304194800 H30 H -0.094431830 0.012095070 0.458390940 H31 H 0.038019160 -0.013859440 0.512861160 H32 H -0.023253020 -0.057626280 0.457159430 H33 H -0.003140190 0.226723950 -0.249027680 H34 H -0.099656210 0.205070590 -0.250205450 H35 H -0.053121950 0.133162710 -0.339067070 H36 H -0.033379200 0.180888430 -0.432733570 H37 H 0.583952560 0.142742010 -0.268851900 H38 H 0.599780510 0.201987750 -0.269084100 H39 H 0.466946820 0.214954870 -0.349581710 H40 H 0.526053150 0.181548290 -0.447893750 H41 H 0.604713850 0.011296360 0.444113330 H42 H 0.508934010 0.019250400 0.502015490 H43 H 0.555106780 -0.041013420 0.285383270 H44 H 0.536098690 -0.059241590 0.437817100 H45 H 0.164801530 -0.109932690 -0.269919180 H46 H 0.245467110 -0.147409880 -0.276867500 H47 H 0.328927770 -0.086827800 -0.360825760 H48 H 0.246826430 -0.099277470 -0.454159580 C1 C 0.091193090 0.177557140 0.277422920 C2 C 0.058915550 0.136206610 0.309181350 C3 C 0.011972830 0.112487880 0.225984160 C4 C -0.002113960 0.130767310 0.110742910 C5 C 0.030016680 0.172470540 0.077224650 C6 C 0.076405480 0.195528030 0.160705350 C7 C 0.140236040 0.201744960 0.366514970 C8 C -0.022516490 0.068664730 0.258707620 C9 C 0.015528110 0.192089150 -0.044701230 C10 C 0.418130570 0.190249750 0.218754880 C11 C 0.449306830 0.188619460 0.101222950 C12 C 0.494521070 0.151754490 0.063481930 C13 C 0.507939510 0.116592580 0.145036130 C14 C 0.476921210 0.117715170 0.264023570 C15 C 0.432260910 0.154484240 0.299963520 C16 C 0.370832480 0.229336610 0.255867130 C17 C 0.527806640 0.149716000 -0.060834380 C18 C 0.490808850 0.080635850 0.351112750 C19 C 0.231731330 -0.071056130 0.059661850 C20 C 0.174625170 -0.060609840 0.145355930 C21 C 0.194884130 -0.046032800 0.263518570 C22 C 0.273055390 -0.042060100 0.294472940 C23 C 0.331432990 -0.052474700 0.209074970 C24 C 0.310375360 -0.066875640 0.092410530 C25 C 0.208779780 -0.086211680 -0.063739880 C26 C 0.134822780 -0.034875870 0.354946390 C27 C 0.414409710 -0.048379030 0.241023970 C28 C 0.266821120 0.041224720 -0.356275830 C29 C 0.325138240 0.073698140 -0.356623350 C30 C 0.306558800 0.119748180 -0.353736950 C31 C 0.228863550 0.132744670 -0.350553990 C32 C 0.169288010 0.100397340 -0.350173120 C33 C 0.188685160 0.054919390 -0.352929480 C34 C 0.287955660 -0.006872380 -0.359481030 C35 C 0.367871930 0.154434830 -0.353896400 C36 C 0.086800540 0.113823920 -0.347155530 C37 C 0.216835880 0.260968730 0.439433990 C38 C 0.297200350 0.273697690 0.389262400 C39 C -0.051086040 0.007546260 0.385809140 C40 C 0.008529000 -0.027104050 0.430985610 C41 C -0.038202650 0.195867620 -0.241071320 C42 C -0.017895300 0.163962010 -0.346884100 C43 C 0.555554640 0.175711060 -0.258087890 C44 C 0.495133960 0.181912230 -0.360079140 C45 C 0.543059470 0.012385330 0.418819670 C46 C 0.520818480 -0.034080120 0.368376380 C47 C 0.228531570 -0.112163540 -0.263415000 C48 C 0.265206340 -0.084409970 -0.366913630 #END data_-176.447_CC1_alpha_2_5408 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.8597 _cell_length_b 30.393 _cell_length_c 15.3421 _cell_angle_alpha 69.2369 _cell_angle_beta 72.7044 _cell_angle_gamma 125.0389 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 1.120265340 0.442185000 0.023104930 N2 N 0.408937220 0.300127850 0.009338160 N3 N 0.436936600 0.100732920 0.315463730 N4 N 1.134933140 0.501157070 0.145255900 N5 N 0.525027860 0.264114550 0.739771370 N6 N 0.434512770 0.445484500 0.460805680 N7 N -0.551828470 0.039475190 0.754107090 N8 N 0.059936640 0.262761130 0.159828560 N9 N 0.128056940 0.384791180 0.433442340 N10 N -0.524583520 -0.052062790 0.878068010 N11 N 0.185295100 0.103776540 0.891962590 N12 N 0.180620550 0.000061820 0.590275240 H1 H 0.662771460 0.502686710 0.282649540 H2 H 0.795021270 0.349109660 0.505749720 H3 H 0.880370080 0.496634490 0.228661730 H4 H 0.687273430 0.180741550 0.282845830 H5 H 0.883436980 0.305655230 0.155277870 H6 H 0.713163360 0.379920380 -0.009112460 H7 H 0.358453200 0.156077780 0.212076000 H8 H 1.004961250 0.465390050 -0.041125890 H9 H 0.253229350 0.194184960 0.125538990 H10 H 0.228939660 0.357497240 0.127755330 H11 H -0.097961110 0.285269620 0.612400880 H12 H -0.209205080 0.154190200 0.394262660 H13 H -0.306387290 0.169878150 0.668530800 H14 H 0.404991190 0.359097190 0.611489430 H15 H 0.346924250 0.274129660 0.770044630 H16 H 1.058957160 0.423029850 0.293318360 H17 H 0.164805690 0.363108720 0.284740500 H18 H -0.470103070 0.044576560 0.607286240 H19 H -0.120957130 0.047310810 0.910261930 H20 H 0.251392910 0.052761460 0.691555360 H21 H -0.276984030 -0.040691540 0.746702230 H22 H -0.414764110 -0.002388700 0.941109540 H23 H 0.348825260 0.104679780 0.777560060 H24 H -0.071173880 -0.037126840 0.620681390 H25 H 1.277378390 0.550881190 -0.081570800 H26 H 1.423112500 0.539065690 -0.104943100 H27 H 1.309773770 0.487641590 0.104143100 H28 H 1.437655450 0.577897630 0.007496090 H29 H 0.138339280 0.220007290 0.050907980 H30 H 0.337662700 0.306291750 -0.102092570 H31 H 0.306478320 0.362309380 -0.027468660 H32 H 0.087166150 0.292104470 0.005319160 H33 H 0.527570960 0.069027530 0.399952980 H34 H 0.433396290 0.028045920 0.343638270 H35 H 0.094855120 -0.041030250 0.507388990 H36 H 0.192688320 -0.060355580 0.565245540 H37 H 0.276072320 0.195064740 0.926534910 H38 H 0.497901770 0.229704840 0.894451790 H39 H 0.458050090 0.153264130 0.851076690 H40 H 0.255832400 0.102485360 1.003516030 H41 H 0.414634700 0.511445730 0.442932490 H42 H 0.482160240 0.516846600 0.315489610 H43 H 0.075008800 0.386076000 0.577378740 H44 H 0.138194290 0.451562770 0.448737150 H45 H -0.718287790 -0.060937450 0.797282010 H46 H -0.852830760 -0.058958110 0.892584360 H47 H -0.690352820 -0.047239470 0.981207550 H48 H -0.829083880 -0.127838980 1.006250280 C1 C 0.818120960 0.350922950 0.067193900 C2 C 0.688132830 0.336959190 0.046926250 C3 C 0.521084020 0.266733900 0.098678650 C4 C 0.486254130 0.210825100 0.170894080 C5 C 0.615992480 0.223993050 0.192261420 C6 C 0.780761350 0.293865070 0.140344250 C7 C 0.992346370 0.425138160 0.011747570 C8 C 0.382468600 0.251356090 0.077767650 C9 C 0.580232440 0.165108740 0.268773370 C10 C 0.857132290 0.426006860 0.355875010 C11 C 0.752370530 0.372623570 0.479380470 C12 C 0.588472400 0.347847000 0.573043120 C13 C 0.531067010 0.377232750 0.541195650 C14 C 0.635238330 0.431176190 0.416970060 C15 C 0.797277890 0.455122100 0.325311100 C16 C 1.028453220 0.450939040 0.259489930 C17 C 0.476538370 0.291317920 0.704148650 C18 C 0.575619530 0.462658730 0.382274000 C19 C -0.276759290 0.153140610 0.542833630 C20 C -0.170553220 0.186263770 0.419677460 C21 C -0.010377080 0.262199670 0.325127610 C22 C 0.041787990 0.304378690 0.355735680 C23 C -0.063873310 0.271815420 0.479588180 C24 C -0.222190490 0.196516190 0.572141880 C25 C -0.444022820 0.073325220 0.640158350 C26 C 0.103093030 0.297808870 0.194381730 C27 C -0.009746240 0.316046460 0.512930070 C28 C -0.219208630 0.000941490 0.834275010 C29 C -0.091250750 0.034942470 0.854680610 C30 C 0.079771630 0.054073960 0.803652720 C31 C 0.120532280 0.038640960 0.732087790 C32 C -0.007094700 0.004337750 0.710601510 C33 C -0.175771380 -0.014186740 0.761715030 C34 C -0.397771460 -0.018613980 0.889047850 C35 C 0.216506410 0.090205820 0.824526220 C36 C 0.034484380 -0.012425880 0.635203740 C37 C 1.286130010 0.516917130 -0.035368520 C38 C 1.300112420 0.521351440 0.058376190 C39 C 0.263003080 0.278878470 -0.004822700 C40 C 0.181776580 0.303394280 0.028629670 C41 C 0.415347740 0.046949430 0.389668200 C42 C 0.207010280 -0.018857350 0.517724660 C43 C 0.404127920 0.208753150 0.871212790 C44 C 0.329926710 0.139615070 0.906069830 C45 C 0.388396500 0.479847880 0.416369750 C46 C 0.168826930 0.422952520 0.476493490 C47 C -0.712453530 -0.039205610 0.842033640 C48 C -0.695127540 -0.068654360 0.935973520 #END data_-176.258_CC1_alpha_19_4195 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 11.0187 _cell_length_b 26.0335 _cell_length_c 20.0904 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.211594770 0.591480980 0.930810260 N2 N -0.193268100 0.596265140 0.609687750 N3 N -0.200109410 0.808531300 0.775662160 N4 N 0.005019740 0.544764040 0.997685200 N5 N 0.472773480 0.692559930 1.024688520 N6 N 0.502140720 0.487578820 0.844639440 N7 N 0.522128830 0.710901440 0.556111310 N8 N 0.032038990 0.576571300 0.530139490 N9 N 0.488379380 0.487959310 0.695628820 N10 N 0.496374400 0.810050320 0.630439010 N11 N 0.500657550 0.791871260 0.950893140 N12 N 0.020957260 0.873040220 0.799434210 H1 H 0.323381850 0.464778410 0.856795030 H2 H 0.264520110 0.647767450 1.027368400 H3 H 0.177928060 0.507258250 0.926401210 H4 H -0.198030370 0.776145980 0.869844710 H5 H -0.204245630 0.685766490 0.892501000 H6 H -0.196302890 0.574714540 0.734797740 H7 H -0.191772030 0.735676730 0.689098830 H8 H -0.199988840 0.544726460 0.847617380 H9 H -0.183486480 0.675312350 0.599180350 H10 H 0.087754810 0.515329760 0.588457020 H11 H 0.599770060 0.551553070 0.685140580 H12 H 0.202870160 0.644015160 0.528195570 H13 H 0.550730820 0.626629490 0.621454570 H14 H 0.533268080 0.572946480 0.907071820 H15 H 0.585300420 0.652188990 0.960761460 H16 H 0.063466880 0.613631100 1.038175400 H17 H 0.284597250 0.507035590 0.638087930 H18 H 0.346596330 0.712762770 0.519261530 H19 H 0.541419330 0.790808030 0.824658320 H20 H 0.185278780 0.841379590 0.880829280 H21 H 0.286635000 0.837079440 0.674737010 H22 H 0.601578620 0.786267550 0.710135770 H23 H 0.322637490 0.814478030 0.966444680 H24 H 0.085281220 0.864219270 0.703227000 H25 H -0.205422460 0.510709140 0.947655110 H26 H -0.301797530 0.547272150 1.000683130 H27 H -0.123255840 0.587270850 1.054797470 H28 H -0.127390840 0.519188220 1.062803060 H29 H -0.178765010 0.625558020 0.510980730 H30 H -0.274306830 0.571157770 0.522638120 H31 H -0.095522350 0.516233390 0.545574100 H32 H -0.093106460 0.544946930 0.465159730 H33 H -0.195034860 0.860015660 0.858055620 H34 H -0.285041090 0.878744180 0.788580680 H35 H -0.100139540 0.891925970 0.720469290 H36 H -0.105887830 0.931437010 0.792724710 H37 H 0.649222970 0.723355750 1.007720380 H38 H 0.589992340 0.729042090 1.089832140 H39 H 0.437303060 0.792210200 1.051095490 H40 H 0.589853110 0.812206140 1.037645420 H41 H 0.595686010 0.420076870 0.826511680 H42 H 0.446112920 0.420142090 0.793006600 H43 H 0.660617360 0.485084820 0.743709570 H44 H 0.607054600 0.427015920 0.707294130 H45 H 0.468084110 0.778638020 0.504479970 H46 H 0.620119580 0.757509190 0.492253650 H47 H 0.672523070 0.780947420 0.608255680 H48 H 0.620928670 0.833847660 0.559763040 C1 C -0.200708300 0.625775690 0.819450140 C2 C -0.196864050 0.614224450 0.751860160 C3 C -0.193629700 0.653557130 0.704037700 C4 C -0.194285250 0.704522950 0.724888610 C5 C -0.198153150 0.716848550 0.792920080 C6 C -0.201292720 0.677427210 0.839652610 C7 C -0.204073680 0.583743710 0.868589290 C8 C -0.189570640 0.641742900 0.632314040 C9 C -0.198704810 0.770720720 0.815515330 C10 C 0.207262510 0.577440550 0.979841020 C11 C 0.289853470 0.616095420 0.995199930 C12 C 0.408249170 0.615020230 0.969324440 C13 C 0.442562950 0.574751680 0.927854860 C14 C 0.360324150 0.535414880 0.911872470 C15 C 0.243382620 0.537054420 0.937926460 C16 C 0.083558370 0.579570530 1.007650470 C17 C 0.496408370 0.655788610 0.985306050 C18 C 0.395796960 0.492584550 0.867991530 C19 C 0.381530120 0.640976370 0.572168970 C20 C 0.266515230 0.621916960 0.557755620 C21 C 0.230015820 0.573497200 0.581207650 C22 C 0.310277560 0.544523160 0.619273010 C23 C 0.426715660 0.563187190 0.634270470 C24 C 0.461459730 0.611228000 0.610645120 C25 C 0.417340550 0.691955150 0.546981910 C26 C 0.108359470 0.552970510 0.566221720 C27 C 0.512396580 0.532767900 0.674551710 C28 C 0.423696560 0.812829830 0.743626780 C29 C 0.452645340 0.804918310 0.810255370 C30 C 0.367356920 0.815054960 0.860531410 C31 C 0.252923340 0.833212360 0.843096300 C32 C 0.222239970 0.841412060 0.776078760 C33 C 0.307730770 0.831129810 0.726880760 C34 C 0.514980710 0.801929800 0.691875000 C35 C 0.396994080 0.806740660 0.931268040 C36 C 0.101371690 0.860773310 0.757108450 C37 C -0.214266030 0.547260960 0.974735570 C38 C -0.114029490 0.550819570 1.027532110 C39 C -0.188819220 0.589088500 0.538116850 C40 C -0.085138890 0.552758380 0.518604320 C41 C -0.200116300 0.859999540 0.803355890 C42 C -0.094829000 0.891842150 0.775163550 C43 C 0.566408630 0.730597210 1.036856680 C44 C 0.519859880 0.784900510 1.021765260 C45 C 0.527075620 0.443923740 0.801878200 C46 C 0.579434900 0.461429300 0.734860330 C47 C 0.547477710 0.761486010 0.529183730 C48 C 0.592742780 0.797963810 0.583779410 #END data_-176.146_CC1_alpha_5_2233 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,+y,-z 4 1/2-x,1/2+y,-z _cell_length_a 29.8559 _cell_length_b 10.961 _cell_length_c 63.4743 _cell_angle_alpha 90.0 _cell_angle_beta 164.1706 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.860819850 0.736977330 0.755155130 N2 N 1.175945880 1.203652530 0.944825880 N3 N 0.428260520 1.224148620 0.572933110 N4 N 0.826480450 0.511767130 0.766021260 N5 N 0.199175630 0.500182000 0.544270700 N6 N 0.932276850 0.501683890 0.914675750 N7 N 0.618583210 1.187639380 0.805739450 N8 N 1.217629410 1.221497530 1.010494640 N9 N 1.092897860 0.723271050 1.005834120 N10 N 0.282203510 1.209243510 0.634796700 N11 N -0.005351730 0.719764540 0.461799030 N12 N 0.134791510 1.196137080 0.468205740 H1 H 1.056949790 0.514621460 0.942732620 H2 H 0.405980260 0.509654900 0.607221040 H3 H 0.930041380 0.512963410 0.851226080 H4 H 0.416907430 1.046955950 0.556534790 H5 H 0.641501540 0.905546600 0.658122150 H6 H 1.104952340 0.996420830 0.895880300 H7 H 0.713312080 1.258180220 0.718464280 H8 H 1.070022620 0.796952380 0.865232810 H9 H 0.967944040 1.312377980 0.850126210 H10 H 1.299597030 1.043611100 1.050895130 H11 H 0.884016830 0.779829210 0.927172090 H12 H 0.964271200 1.250894400 0.919561380 H13 H 0.767241750 0.980251360 0.872177750 H14 H 0.621802370 0.505119550 0.766534290 H15 H 0.328302310 0.506935770 0.630798190 H16 H 0.572281940 0.517986760 0.651356040 H17 H 1.187193840 0.896917420 1.024035640 H18 H 0.726114540 1.300915260 0.832215980 H19 H 0.112371470 0.888637950 0.538906570 H20 H 0.066399850 0.985337300 0.452874500 H21 H 0.250882180 1.246517860 0.580779230 H22 H 0.219113650 1.029886890 0.612585700 H23 H -0.007967460 0.783042970 0.429863520 H24 H 0.232255930 1.304164350 0.535988880 H25 H 1.060150960 0.611710490 0.847603530 H26 H 0.945960450 0.610860320 0.772017050 H27 H 0.705319340 0.522684330 0.681505380 H28 H 0.883752000 0.429154720 0.763553980 H29 H 1.193441630 1.378216020 0.967338290 H30 H 1.369424240 1.326013690 1.032994970 H31 H 1.419308730 1.167020380 1.082561380 H32 H 1.424346070 1.318237850 1.095057300 H33 H 0.200000470 1.165661360 0.456714950 H34 H 0.259726370 1.319006000 0.478570650 H35 H 0.217131350 1.373641970 0.496783370 H36 H 0.036586090 1.318793820 0.402420070 H37 H 0.058777300 0.504772100 0.509047460 H38 H -0.017572890 0.411736510 0.453699620 H39 H -0.084347970 0.595241310 0.402350750 H40 H -0.188987600 0.589331540 0.379603000 H41 H 1.095256780 0.414895710 1.008458970 H42 H 1.193220900 0.512619830 1.034246400 H43 H 0.977763860 0.593507610 0.973897730 H44 H 1.196288660 0.592969260 1.072128580 H45 H 0.511262830 1.363200710 0.752908630 H46 H 0.517345150 1.305397070 0.781859820 H47 H 0.310202570 1.148275280 0.679137860 H48 H 0.238893670 1.300331740 0.643213550 C1 C 0.879479260 0.937233890 0.779160640 C2 C 0.979948200 1.020109240 0.835093240 C3 C 0.921687640 1.136663480 0.814085390 C4 C 0.761621630 1.168882520 0.736379450 C5 C 0.658596030 1.086319920 0.679190410 C6 C 0.718197590 0.971210710 0.700974600 C7 C 0.943755190 0.815508000 0.802809060 C8 C 1.027104250 1.225156190 0.872874110 C9 C 0.488761830 1.119522780 0.596708510 C10 C 0.671005250 0.511491210 0.728009220 C11 C 0.515028650 0.509404830 0.666365730 C12 C 0.495068270 0.506969090 0.679309150 C13 C 0.633423140 0.506791040 0.754780000 C14 C 0.791756910 0.508834760 0.817661600 C15 C 0.809383120 0.511225260 0.803837250 C16 C 0.688315170 0.514142020 0.712728870 C17 C 0.330346480 0.504739850 0.614390170 C18 C 0.939108290 0.508650650 0.897831770 C19 C 0.851170510 1.124799870 0.890116090 C20 C 0.966572300 1.160079510 0.927364730 C21 C 1.089055330 1.078725940 0.976060280 C22 C 1.094140700 0.961702960 0.986829620 C23 C 0.978602320 0.924625110 0.949676600 C24 C 0.858071110 1.006341620 0.901633260 C25 C 0.723836880 1.212030030 0.839244170 C26 C 1.211846080 1.115216870 1.015768470 C27 C 0.983012450 0.800840730 0.960738250 C28 C 0.186925040 1.071877650 0.564628990 C29 C 0.126531060 0.955873550 0.532918480 C30 C 0.082373650 0.923085130 0.492307260 C31 C 0.099528410 1.008072380 0.483936560 C32 C 0.160277630 1.125561800 0.515579940 C33 C 0.203617900 1.156538790 0.555710060 C34 C 0.232171610 1.103916300 0.606900640 C35 C 0.018487510 0.800391380 0.458572650 C36 C 0.178480310 1.216358020 0.506844820 C37 C 0.936203600 0.619928470 0.784757360 C38 C 0.829025330 0.514732820 0.744322720 C39 C 1.268432420 1.297465990 0.997594790 C40 C 1.343854300 1.247488690 1.052120580 C41 C 0.259398310 1.246822190 0.490377620 C42 C 0.157914270 1.292291920 0.463243230 C43 C 0.043555870 0.498365490 0.484969390 C44 C -0.068629590 0.601930660 0.426643710 C45 C 1.085144440 0.502311420 0.995591200 C46 C 1.085566800 0.604009640 1.012386360 C47 C 0.498554820 1.280340600 0.756810760 C48 C 0.323204430 1.230765400 0.675283380 #END data_-175.865_CC1_alpha_14_7304 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 37.43 _cell_length_b 10.9225 _cell_length_c 44.8757 _cell_angle_alpha 90.0 _cell_angle_beta 161.7386 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.217679810 -0.533137840 0.495886880 N2 N 0.322601950 -0.505110470 0.950463690 N3 N 0.140971910 -0.523592970 0.670900950 N4 N -0.353761570 -0.315236520 0.407642100 N5 N -0.337709300 0.151138490 0.332122100 N6 N -0.129454900 0.192539340 0.629837720 N7 N 0.455543300 0.214491150 0.992760880 N8 N 0.444166490 -0.274859700 1.064332410 N9 N 0.120696060 0.183145360 0.841466920 N10 N 0.376350390 0.183202150 0.867032070 N11 N -0.169186750 0.178413560 0.415869820 N12 N 0.127672170 -0.303344780 0.620689650 H1 H -0.157950890 0.012586030 0.619804080 H2 H -0.359949500 -0.057595360 0.340514560 H3 H -0.253491720 -0.137531900 0.514206570 H4 H -0.031671050 -0.523335670 0.543904820 H5 H -0.110673950 -0.527489230 0.530592050 H6 H 0.103102970 -0.511279810 0.777389000 H7 H 0.252853370 -0.510315430 0.808782230 H8 H -0.099620920 -0.517473680 0.623520630 H9 H 0.376039990 -0.497375690 0.948834110 H10 H 0.317851030 -0.218529440 0.993489090 H11 H 0.165795510 0.293838930 0.841603690 H12 H 0.475944600 -0.104592780 1.050714220 H13 H 0.307318110 0.243976120 0.917102700 H14 H -0.195689230 0.219405930 0.523062960 H15 H -0.250315590 0.267810370 0.429678760 H16 H -0.391059020 -0.259642570 0.335058590 H17 H 0.228399000 -0.021239240 0.922021240 H18 H 0.520375190 0.038507190 1.047124960 H19 H 0.041439470 0.223367800 0.594710180 H20 H -0.025246380 -0.139089560 0.509436410 H21 H 0.317019880 -0.030510640 0.801460860 H22 H 0.230605530 0.287640180 0.757377100 H23 H -0.182736410 -0.002303240 0.391579920 H24 H 0.284135050 -0.235292220 0.758188980 H25 H -0.282727190 -0.524919680 0.488656560 H26 H -0.353784480 -0.624854260 0.407136420 H27 H -0.428561290 -0.447652620 0.319534680 H28 H -0.472890230 -0.449956380 0.322360930 H29 H 0.501214810 -0.488411050 1.084293300 H30 H 0.458136560 -0.583439770 1.080368000 H31 H 0.392458970 -0.402112770 1.056723620 H32 H 0.540294330 -0.398138390 1.164875800 H33 H 0.026194080 -0.522555870 0.543187990 H34 H 0.152313130 -0.611817500 0.639170970 H35 H 0.270163330 -0.423682160 0.730543510 H36 H 0.167072560 -0.432884030 0.619857250 H37 H -0.297480490 0.328660260 0.347359500 H38 H -0.431803010 0.266267200 0.230448070 H39 H -0.336216530 0.111480880 0.274446660 H40 H -0.306495840 0.265126430 0.287264700 H41 H -0.130938890 0.289524660 0.668279450 H42 H -0.072857690 0.139677490 0.717907330 H43 H 0.036617070 0.355498970 0.771416940 H44 H 0.071932430 0.304373940 0.835907000 H45 H 0.573582450 0.159443400 1.052741860 H46 H 0.582556810 0.313806560 1.072366550 H47 H 0.398087180 0.362432830 0.902110100 H48 H 0.504086940 0.310221130 0.960681360 C1 C -0.015534930 -0.519859080 0.646689320 C2 C 0.092473150 -0.513584250 0.744975790 C3 C 0.190489420 -0.510096870 0.804648930 C4 C 0.178719210 -0.512965610 0.764481390 C5 C 0.070323430 -0.519301610 0.665407810 C6 C -0.025907160 -0.522657750 0.607298890 C7 C -0.116984360 -0.523434770 0.585709320 C8 C 0.305304980 -0.503472490 0.908854650 C9 C 0.056949320 -0.522208210 0.622159500 C10 C -0.311533600 -0.111731970 0.423373630 C11 C -0.320743180 -0.030093000 0.392398650 C12 C -0.279344290 0.090132700 0.427703520 C13 C -0.228567640 0.127239450 0.494449740 C14 C -0.218627390 0.045995590 0.526446380 C15 C -0.260087200 -0.072786330 0.490750740 C16 C -0.355628150 -0.237402680 0.385178480 C17 C -0.288706760 0.177303440 0.395328420 C18 C -0.164987830 0.084423420 0.597131110 C19 C 0.398595720 0.074366950 0.986439250 C20 C 0.415539240 -0.040609490 1.012455750 C21 C 0.354664560 -0.076630410 0.989725070 C22 C 0.276664770 0.004068350 0.940589520 C23 C 0.258544310 0.120474820 0.913806150 C24 C 0.319559320 0.154742300 0.936885940 C25 C 0.463551420 0.109666090 1.011111150 C26 C 0.371984340 -0.198242570 1.016951360 C27 C 0.176104350 0.206617140 0.861749800 C28 C 0.188778770 0.106398640 0.706799610 C29 C 0.073118990 0.133829910 0.613461420 C30 C -0.005481650 0.045978500 0.541178840 C31 C 0.033444480 -0.069472940 0.563751200 C32 C 0.149909200 -0.098650860 0.657605840 C33 C 0.226633820 -0.010623370 0.728385550 C34 C 0.269430750 0.200365410 0.781251970 C35 C -0.128220070 0.073992540 0.442083410 C36 C 0.192037400 -0.220583150 0.682197030 C37 C -0.311392380 -0.535788340 0.442752320 C38 C -0.399545220 -0.436395440 0.365675190 C39 C 0.439265430 -0.498241140 1.053484470 C40 C 0.454150560 -0.391957350 1.087280230 C41 C 0.117950540 -0.526029560 0.620906890 C42 C 0.178367690 -0.419974160 0.652849930 C43 C -0.341989720 0.244031820 0.305650770 C44 C -0.291409980 0.195857550 0.316448410 C45 C -0.077934830 0.220330610 0.699250920 C46 C 0.041716860 0.274619630 0.790018500 C47 C 0.523369290 0.239303740 1.020130860 C48 C 0.447862180 0.282179820 0.934431740 #END data_-175.831_CC1_alpha_14_4920 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.7496 _cell_length_b 21.2148 _cell_length_c 20.242 _cell_angle_alpha 90.0 _cell_angle_beta 121.7937 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.840273730 0.417192550 0.334519680 N2 N 1.174299080 0.205149880 0.411990120 N3 N 0.934231970 0.202353840 0.590101510 N4 N 0.661635650 0.415287540 0.172077250 N5 N 0.325912390 0.207491110 0.104872410 N6 N 0.566313710 0.190437610 -0.072432520 N7 N 0.797197630 -0.114982480 0.219301620 N8 N 1.140150020 0.093547250 0.310094320 N9 N 0.734312660 0.100051020 -0.028301490 N10 N 0.701106490 -0.111172980 0.313496250 N11 N 0.359286440 0.100243260 0.212295220 N12 N 0.765351570 0.113907170 0.550111200 H1 H 0.660072610 0.266612620 -0.018005100 H2 H 0.453101460 0.298420440 0.152550530 H3 H 0.653326300 0.334778010 0.073584580 H4 H 0.841617520 0.278278760 0.532365500 H5 H 0.848455370 0.341575570 0.437152140 H6 H 1.047915660 0.296689270 0.359843740 H7 H 1.045148460 0.182637120 0.533716360 H8 H 0.937719590 0.385019990 0.302468250 H9 H 1.155869970 0.154319220 0.490957410 H10 H 1.065053790 0.144718720 0.207677790 H11 H 0.663857000 0.025078630 -0.011038770 H12 H 1.026113140 0.003169850 0.302278070 H13 H 0.736754800 -0.038801100 0.103844040 H14 H 0.455491680 0.175843110 -0.015022740 H15 H 0.344287460 0.152262290 0.028885670 H16 H 0.564246170 0.386690040 0.205813010 H17 H 0.904223530 0.118173710 0.097758650 H18 H 0.934340720 -0.083735290 0.309801960 H19 H 0.472754570 0.007789170 0.224578270 H20 H 0.595663790 0.129955800 0.423021460 H21 H 0.762259060 -0.030678100 0.424726550 H22 H 0.563846680 -0.081570660 0.221594810 H23 H 0.435030260 0.154749640 0.311913990 H24 H 0.835713380 0.037073130 0.536261430 H25 H 0.843498600 0.467887300 0.244985640 H26 H 0.829005950 0.513063230 0.312528720 H27 H 0.658737770 0.470070750 0.259078230 H28 H 0.673338960 0.511829410 0.189388940 H29 H 1.263472810 0.122708760 0.460213620 H30 H 1.320993910 0.188627160 0.444885250 H31 H 1.213312150 0.175088320 0.302218830 H32 H 1.289720500 0.108383200 0.350706070 H33 H 0.826877440 0.226278860 0.619647900 H34 H 0.946195840 0.200974460 0.696945030 H35 H 0.912204080 0.092346810 0.644007900 H36 H 0.825486880 0.119487330 0.668767940 H37 H 0.236169010 0.124840290 0.060867240 H38 H 0.179100770 0.192746020 0.072763160 H39 H 0.286686980 0.183711640 0.216037040 H40 H 0.209821660 0.116473200 0.170914270 H41 H 0.554314630 0.184375230 -0.179087530 H42 H 0.673909110 0.210455750 -0.102994600 H43 H 0.587229230 0.077499700 -0.121176170 H44 H 0.674187080 0.101525900 -0.147115590 H45 H 0.862167060 -0.165815050 0.325913550 H46 H 0.796902560 -0.210749410 0.238708940 H47 H 0.635543090 -0.165919730 0.209757760 H48 H 0.700321500 -0.207829270 0.299317720 C1 C 0.943553960 0.325270000 0.392672800 C2 C 1.017724170 0.287167430 0.396157380 C3 C 1.055324350 0.235365980 0.446914210 C4 C 1.017588240 0.222326410 0.494017930 C5 C 0.942718070 0.260314310 0.491223830 C6 C 0.906265640 0.311440240 0.440608060 C7 C 0.905438440 0.379350700 0.338886460 C8 C 1.133905820 0.194709180 0.451074040 C9 C 0.902153280 0.246838750 0.540809980 C10 C 0.557851370 0.322934480 0.118558220 C11 C 0.483313150 0.286439660 0.116852710 C12 C 0.445373570 0.233081400 0.068769820 C13 C 0.483223570 0.216820690 0.022575380 C14 C 0.558445800 0.253162640 0.023582210 C15 C 0.595207650 0.305880410 0.071539490 C16 C 0.596349750 0.378653190 0.169630280 C17 C 0.366405750 0.194120110 0.066550140 C18 C 0.599031400 0.236335690 -0.025145430 C19 C 0.879915380 -0.023936240 0.207367920 C20 C 0.965527000 0.013247990 0.243502490 C21 C 0.975535510 0.064843020 0.204632600 C22 C 0.898623090 0.078626950 0.129183260 C23 C 0.811709130 0.041567980 0.091854620 C24 C 0.802984030 -0.009384200 0.131174300 C25 C 0.871373710 -0.077743370 0.249599930 C26 C 1.065923720 0.104529730 0.242413770 C27 C 0.729828120 0.055792320 0.011922240 C28 C 0.618984340 -0.017780290 0.320674000 C29 C 0.533510870 0.019436960 0.282733100 C30 C 0.523905320 0.073084040 0.318966600 C31 C 0.601014910 0.088832420 0.393613920 C32 C 0.687787470 0.051768040 0.432730940 C33 C 0.696164040 -0.001183470 0.395985800 C34 C 0.627064360 -0.073866150 0.281323030 C35 C 0.433748220 0.112899090 0.279268740 C36 C 0.769774160 0.067954960 0.511902190 C37 C 0.808055930 0.468881930 0.279497700 C38 C 0.694134840 0.468785340 0.224542460 C39 C 1.251073960 0.162057290 0.420672300 C40 C 1.225330970 0.135712250 0.341626120 C41 C 0.888612050 0.193189590 0.635702130 C42 C 0.850378100 0.125411980 0.627749430 C43 C 0.248830550 0.165794650 0.098348920 C44 C 0.274399030 0.142751250 0.178650870 C45 C 0.611832900 0.178087190 -0.117522690 C46 C 0.649365380 0.109886520 -0.106425570 C47 C 0.796494080 -0.166375760 0.266296640 C48 C 0.701228790 -0.165021750 0.269353600 #END data_-175.648_CC1_alpha_2_7815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.7442 _cell_length_b 13.1944 _cell_length_c 20.3824 _cell_angle_alpha 60.2441 _cell_angle_beta 82.3097 _cell_angle_gamma 53.4243 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.047859460 0.188906290 -0.081025630 N2 N 0.423907220 -0.501215880 0.168561130 N3 N 0.476926860 -0.009173120 0.096415430 N4 N -0.167935580 0.325659770 -0.039015730 N5 N -0.208237580 0.523322330 0.203658900 N6 N -0.244927620 0.007630570 0.299004080 N7 N 0.344948220 -0.474311120 0.581649320 N8 N 0.408185590 -0.663478840 0.330968250 N9 N -0.064012880 -0.315965790 0.403654620 N10 N 0.382131510 -0.253631710 0.539506290 N11 N -0.017301600 0.428853030 0.297804860 N12 N 0.438756630 0.104711350 0.201510760 H1 H -0.216989590 0.001918610 0.198216020 H2 H -0.183278230 0.480352840 0.090086590 H3 H -0.193867670 0.164895530 0.087459910 H4 H 0.327936880 0.174480670 0.018771540 H5 H 0.199141360 0.166040770 -0.024510900 H6 H 0.253050800 -0.244321470 0.068195960 H7 H 0.491228450 -0.241512590 0.146131570 H8 H 0.087134380 -0.019396950 -0.025497800 H9 H 0.523942240 -0.473260770 0.201559170 H10 H 0.247399570 -0.570290430 0.298358180 H11 H -0.020870650 -0.287644160 0.481417730 H12 H 0.422923910 -0.608367200 0.431890100 H13 H 0.159667900 -0.383087140 0.524819410 H14 H -0.231529650 0.199521870 0.289474520 H15 H -0.222960620 0.370706690 0.294917110 H16 H -0.158311130 0.462386820 -0.023333080 H17 H 0.103910830 -0.448638790 0.353686590 H18 H 0.457790860 -0.570242770 0.525351510 H19 H 0.114240820 0.159028680 0.411266610 H20 H 0.243374740 0.277189150 0.211482210 H21 H 0.441807600 -0.161500400 0.412767690 H22 H 0.220546520 -0.085718600 0.524403340 H23 H 0.058883510 0.459128130 0.206593250 H24 H 0.516979210 -0.102680550 0.301875880 H25 H -0.067744180 0.175158600 -0.111538650 H26 H -0.050810410 0.303389040 -0.187898120 H27 H -0.136685790 0.463313950 -0.132197860 H28 H -0.223263510 0.437400560 -0.157780280 H29 H 0.568275780 -0.694966950 0.256740260 H30 H 0.528310860 -0.713407910 0.188093660 H31 H 0.369199840 -0.680646640 0.242595000 H32 H 0.496030170 -0.836370020 0.311175490 H33 H 0.437661380 0.202024820 0.050716300 H34 H 0.575549510 0.054555990 0.064181730 H35 H 0.599915890 -0.066269980 0.207170410 H36 H 0.562873590 0.114385840 0.160738580 H37 H -0.220382730 0.523420840 0.308998200 H38 H -0.287613700 0.698840330 0.220781640 H39 H -0.110404670 0.639650840 0.192729040 H40 H -0.130006460 0.638205800 0.281174530 H41 H -0.337595630 -0.064814820 0.339960730 H42 H -0.240725550 -0.152071360 0.293165340 H43 H -0.189967470 -0.196692200 0.449730470 H44 H -0.193766740 -0.317325190 0.436148460 H45 H 0.504744830 -0.548778760 0.611755340 H46 H 0.436331990 -0.573497160 0.688394460 H47 H 0.306947450 -0.302530330 0.633084930 H48 H 0.444952030 -0.379296460 0.658185030 C1 C 0.214278080 -0.029438510 0.016151060 C2 C 0.278907490 -0.182597100 0.065426770 C3 C 0.379388400 -0.261026840 0.112836460 C4 C 0.414078420 -0.183906390 0.110161550 C5 C 0.349834730 -0.029307560 0.060745610 C6 C 0.250496320 0.046717040 0.014171530 C7 C 0.109177080 0.050129640 -0.033002550 C8 C 0.448491180 -0.423275360 0.165230830 C9 C 0.385795860 0.053426400 0.057571730 C10 C -0.186774140 0.327595820 0.079846660 C11 C -0.191815320 0.393317330 0.118046150 C12 C -0.208074200 0.348349910 0.193909140 C13 C -0.219066050 0.236665820 0.230892910 C14 C -0.214215800 0.169200860 0.193151050 C15 C -0.198072070 0.215053400 0.117999100 C16 C -0.169531710 0.376887240 0.000265590 C17 C -0.213539700 0.417299130 0.234864430 C18 C -0.225780670 0.050801360 0.231826860 C19 C 0.299143730 -0.497450770 0.484070450 C20 C 0.338183100 -0.552004750 0.434672570 C21 C 0.268609870 -0.535320840 0.387120470 C22 C 0.159538810 -0.463234460 0.389755400 C23 C 0.118809160 -0.407524410 0.439298430 C24 C 0.188821490 -0.424995360 0.486039020 C25 C 0.373981340 -0.516347760 0.533248570 C26 C 0.309174020 -0.592693660 0.334581480 C27 C 0.003381390 -0.331016020 0.442507830 C28 C 0.280162470 -0.014118580 0.420899550 C29 C 0.181565330 0.127958180 0.383045590 C30 C 0.166912030 0.234704910 0.307220160 C31 C 0.252330370 0.197081370 0.269990270 C32 C 0.352383840 0.054172640 0.307376260 C33 C 0.365523580 -0.050312650 0.382456950 C34 C 0.293366790 -0.123946380 0.500506630 C35 C 0.062754930 0.385486610 0.266527900 C36 C 0.443469100 0.013347880 0.268514090 C37 C -0.053908900 0.255883300 -0.126523050 C38 C -0.150334290 0.382290190 -0.116865740 C39 C 0.498045160 -0.660177840 0.222229280 C40 C 0.439172690 -0.715008320 0.277154320 C41 C 0.503903910 0.083136130 0.089077390 C42 C 0.533476250 0.052566650 0.168897500 C43 C -0.214480220 0.582842200 0.249380760 C44 C -0.116059270 0.579741410 0.252349840 C45 C -0.254718760 -0.109906540 0.331572120 C46 C -0.175770310 -0.238751030 0.411234160 C47 C 0.425391080 -0.498257170 0.627001450 C48 C 0.386025280 -0.352683180 0.617448370 #END data_-175.645_CC1_alpha_9_3342 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 15.7443 _cell_length_b 21.1919 _cell_length_c 17.9607 _cell_angle_alpha 90.0 _cell_angle_beta 73.3876 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.717892160 0.196034890 0.529896320 N2 N 0.561698990 0.416318350 0.779824150 N3 N 0.299124950 0.206344600 0.707353030 N4 N 0.844471570 0.106665550 0.571768040 N5 N 0.665014970 -0.113490770 0.814101840 N6 N 0.911483620 0.096709040 0.909772790 N7 N 0.421069480 0.196354050 1.192571990 N8 N 0.577347140 0.416263840 0.942231340 N9 N 0.839836620 0.206188200 1.014592830 N10 N 0.294785750 0.107073010 1.150290580 N11 N 0.474240370 -0.113332080 0.908247930 N12 N 0.228009230 0.096860410 0.812278880 H1 H 0.936696900 0.149950600 0.809067100 H2 H 0.718181060 -0.035227720 0.700650660 H3 H 0.887514580 0.123825610 0.698270400 H4 H 0.395209280 0.153337910 0.629627120 H5 H 0.549817340 0.179204920 0.586384860 H6 H 0.654437520 0.338049390 0.679337830 H7 H 0.375963610 0.297666640 0.757210670 H8 H 0.754861550 0.272430900 0.585542510 H9 H 0.431244640 0.385836470 0.812774880 H10 H 0.707900290 0.385979850 0.909574500 H11 H 0.743750860 0.153147280 1.092273780 H12 H 0.484737370 0.338251050 1.043032400 H13 H 0.589184650 0.179162250 1.135715610 H14 H 0.807075710 0.005520070 0.900101940 H15 H 0.710358380 -0.082799700 0.905407690 H16 H 0.758784890 0.030456440 0.587332630 H17 H 0.763063600 0.297498840 0.964766040 H18 H 0.384200040 0.272460840 1.136391920 H19 H 0.420732390 -0.035142520 1.021830760 H20 H 0.332336380 0.005643400 0.822109240 H21 H 0.252382310 0.124361010 1.023578590 H22 H 0.380108170 0.030671790 1.135069420 H23 H 0.428467610 -0.082876040 0.817083340 H24 H 0.203199250 0.150382530 0.912726920 H25 H 0.855584460 0.218171260 0.499417700 H26 H 0.812764540 0.192225110 0.423017950 H27 H 0.791028380 0.084416450 0.478551330 H28 H 0.903305610 0.110169220 0.453008880 H29 H 0.470017390 0.469107420 0.868084980 H30 H 0.553444980 0.512649820 0.799505820 H31 H 0.669005200 0.469031550 0.853939810 H32 H 0.585664660 0.512604610 0.922587720 H33 H 0.255796240 0.123587450 0.661525700 H34 H 0.184784820 0.190586040 0.675094790 H35 H 0.149356670 0.179516880 0.818066410 H36 H 0.119412920 0.112398000 0.771530600 H37 H 0.624538950 -0.166201770 0.919359590 H38 H 0.648250610 -0.209810780 0.831075470 H39 H 0.514581980 -0.166201270 0.803090210 H40 H 0.490764130 -0.209694180 0.891468410 H41 H 1.019865720 0.112464760 0.950753990 H42 H 0.989896930 0.179484180 0.904062280 H43 H 0.883270360 0.123520800 1.060540790 H44 H 0.954051540 0.190631760 1.047062740 H45 H 0.283412600 0.218528930 1.222712220 H46 H 0.325912690 0.192579100 1.299311280 H47 H 0.347670460 0.084745940 1.243834780 H48 H 0.235450910 0.110574200 1.268974770 C1 C 0.611944000 0.256622030 0.627166780 C2 C 0.599158580 0.308567800 0.676522930 C3 C 0.514158680 0.324077100 0.723956580 C4 C 0.442315790 0.286849230 0.721223950 C5 C 0.454066690 0.234253370 0.671726550 C6 C 0.538707390 0.219528900 0.625129740 C7 C 0.701866180 0.241415640 0.577989680 C8 C 0.499879930 0.379008730 0.776436020 C9 C 0.378400220 0.194467920 0.668491000 C10 C 0.803022870 0.046275530 0.690536990 C11 C 0.756200500 -0.005684310 0.728656020 C12 C 0.757039770 -0.021124360 0.804495170 C13 C 0.805311440 0.016232850 0.841536870 C14 C 0.852966440 0.068835710 0.803876460 C15 C 0.851445730 0.083477700 0.728747120 C16 C 0.800897690 0.061412150 0.610979290 C17 C 0.707655550 -0.076075850 0.845365370 C18 C 0.904318090 0.108704980 0.842614090 C19 C 0.527120860 0.256710530 1.095086600 C20 C 0.539960690 0.308682420 1.045769160 C21 C 0.624939220 0.324117310 0.998241000 C22 C 0.696719090 0.286761550 1.000818180 C23 C 0.684920140 0.234139130 1.050279770 C24 C 0.600300280 0.219503440 1.096997660 C25 C 0.437170940 0.241569010 1.144241220 C26 C 0.639228700 0.379068970 0.945787060 C27 C 0.760563110 0.194285420 1.053427560 C28 C 0.336415430 0.046610300 1.031590180 C29 C 0.382998670 -0.005502040 0.993655560 C30 C 0.382220900 -0.020970500 0.917806120 C31 C 0.334159890 0.016449370 0.880634080 C32 C 0.286769090 0.069211580 0.918101720 C33 C 0.288303490 0.083921660 0.993205250 C34 C 0.338292520 0.061728940 1.111220730 C35 C 0.431436270 -0.076016280 0.877028660 C36 C 0.235453440 0.109047820 0.879301140 C37 C 0.808940780 0.185296420 0.484382340 C38 C 0.837460980 0.117266980 0.493934370 C39 C 0.540109200 0.468969450 0.833573830 C40 C 0.598933730 0.468931640 0.888498930 C41 C 0.229742060 0.163853560 0.699949130 C42 C 0.175589930 0.139232740 0.779731130 C43 C 0.618734860 -0.166110180 0.859742230 C44 C 0.520380050 -0.166050500 0.862711300 C45 C 0.963679380 0.139200440 0.942406710 C46 C 0.909275740 0.163796270 1.022106830 C47 C 0.329943600 0.185649610 1.237907490 C48 C 0.301426220 0.117636100 1.228249080 #END data_-175.539_CC1_alpha_15_7466 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 29.0577 _cell_length_b 10.9162 _cell_length_c 36.7016 _cell_angle_alpha 90.0 _cell_angle_beta 85.5339 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.296965230 1.534003180 0.989931810 N2 N 0.418399210 2.028496790 0.993478170 N3 N 0.493492710 1.568489270 0.895597530 N4 N 0.205749390 1.559789760 0.957808990 N5 N 0.213307660 1.557446040 0.781576830 N6 N 0.144497910 2.040737040 0.871373500 N7 N 0.394075920 2.276857760 0.776398960 N8 N 0.398496480 2.256122850 0.951853870 N9 N 0.203347370 2.263368600 0.879059020 N10 N 0.434094500 2.058188540 0.736069780 N11 N 0.300544770 1.586255020 0.733193700 N12 N 0.489463170 1.555623050 0.814339720 H1 H 0.154804960 1.974974260 0.923056950 H2 H 0.217915060 1.515864240 0.850245870 H3 H 0.179924000 1.771582950 0.936134020 H4 H 0.436690770 1.455974190 0.906577610 H5 H 0.370950390 1.505330120 0.947496810 H6 H 0.357730520 1.856258760 0.999882400 H7 H 0.477915540 1.774031190 0.928706600 H8 H 0.296381620 1.710672090 1.010570640 H9 H 0.471658960 1.972744360 0.956381320 H10 H 0.327791010 2.246853380 0.964190710 H11 H 0.229830960 2.261564290 0.824996480 H12 H 0.414392060 2.260471880 0.881873120 H13 H 0.310370460 2.268398550 0.805112070 H14 H 0.170723590 1.875418210 0.824196310 H15 H 0.192849570 1.737417890 0.775109300 H16 H 0.225121290 1.454413210 0.912238120 H17 H 0.271110340 2.254674530 0.920165740 H18 H 0.438255570 2.263828300 0.817887580 H19 H 0.340831240 1.796403260 0.728025080 H20 H 0.411109700 1.524587850 0.787340430 H21 H 0.469469450 1.883557690 0.771877360 H22 H 0.371240630 1.999415570 0.719488370 H23 H 0.338688310 1.472133300 0.764419340 H24 H 0.509503340 1.736275400 0.806159720 H25 H 0.237558770 1.587849600 1.023856280 H26 H 0.257011220 1.434449720 1.028566020 H27 H 0.232765500 1.382141030 0.967232820 H28 H 0.186578140 1.433414850 0.998210250 H29 H 0.472175440 2.157298630 0.980123500 H30 H 0.448547500 2.154629570 1.026346730 H31 H 0.374916240 2.240996370 1.008108770 H32 H 0.423405140 2.337663400 0.997278660 H33 H 0.494663850 1.394954260 0.868969120 H34 H 0.547883520 1.448763690 0.883914520 H35 H 0.551516990 1.611829530 0.836802290 H36 H 0.550600730 1.461107490 0.818348160 H37 H 0.210351090 1.622042300 0.727031300 H38 H 0.192777380 1.467949530 0.735847340 H39 H 0.273371500 1.407970240 0.744791690 H40 H 0.266085370 1.468289930 0.700542090 H41 H 0.092396480 2.169172800 0.879993160 H42 H 0.129858690 2.162750380 0.916087260 H43 H 0.154815120 2.258889250 0.838444690 H44 H 0.140048600 2.349576210 0.877944670 H45 H 0.466160240 2.270313940 0.760576130 H46 H 0.432012130 2.367904110 0.734685190 H47 H 0.394584010 2.187964000 0.708375890 H48 H 0.455521670 2.191750290 0.698474180 C1 C 0.359344180 1.676010970 0.975595490 C2 C 0.376818290 1.792101480 0.981925910 C3 C 0.419690580 1.828989870 0.965172640 C4 C 0.444739570 1.748031890 0.942029610 C5 C 0.427601200 1.630514990 0.935346890 C6 C 0.385068100 1.595417920 0.952151180 C7 C 0.314257490 1.639637110 0.993538180 C8 C 0.438522310 1.951748170 0.971697920 C9 C 0.453845320 1.544144060 0.910833740 C10 C 0.200066220 1.633878120 0.896405000 C11 C 0.205485170 1.605222760 0.859377850 C12 C 0.194978730 1.691564280 0.832889120 C13 C 0.179042220 1.806861550 0.844023850 C14 C 0.173361480 1.837260400 0.881290810 C15 C 0.183923210 1.750666390 0.907182130 C16 C 0.211399480 1.541516810 0.923610040 C17 C 0.200601840 1.662080690 0.793597340 C18 C 0.156494840 1.959150100 0.893367030 C19 C 0.366243730 2.264919850 0.839953050 C20 C 0.378453260 2.260872830 0.875847660 C21 C 0.344446520 2.257185510 0.905198370 C22 C 0.298114450 2.257542780 0.898066980 C23 C 0.285193960 2.261622090 0.861996130 C24 C 0.319312670 2.265260420 0.833230920 C25 C 0.402668380 2.268551500 0.809680580 C26 C 0.357026750 2.252857730 0.943320600 C27 C 0.236196620 2.262057340 0.854167120 C28 C 0.405127470 1.854077260 0.748366760 C29 C 0.370055260 1.770728800 0.743023820 C30 C 0.371694370 1.651103710 0.756962560 C31 C 0.408917740 1.616305490 0.776275400 C32 C 0.444609640 1.699305120 0.781909220 C33 C 0.442435770 1.817495840 0.767954230 C34 C 0.402562260 1.979006420 0.733406780 C35 C 0.334695970 1.562112060 0.751509590 C36 C 0.484253580 1.663225250 0.802244010 C37 C 0.252325420 1.507978620 1.008845960 C38 C 0.218070130 1.462346760 0.982114420 C39 C 0.440095310 2.146734630 0.997846310 C40 C 0.406914740 2.251379430 0.990278930 C41 C 0.516171270 1.476816750 0.871866610 C42 C 0.529909360 1.530159400 0.833895650 C43 C 0.217707130 1.538530190 0.742332770 C44 C 0.266087440 1.491745420 0.729586960 C45 C 0.128420950 2.157635510 0.886253160 C46 C 0.156362020 2.263764440 0.868273590 C47 C 0.432636050 2.279497980 0.748809510 C48 C 0.427998860 2.178412020 0.720286430 #END data_-175.406_CC1_alpha_14_763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0732 _cell_length_b 42.9175 _cell_length_c 10.8502 _cell_angle_alpha 90.0 _cell_angle_beta 118.0866 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 1.066918280 0.765406990 2.613260800 N2 N 0.845543490 0.901300990 2.447739530 N3 N 0.809275360 0.820225130 2.924908720 N4 N 1.307624450 0.764626150 2.739978780 N5 N 1.566038140 0.799051900 3.395684910 N6 N 1.603550050 0.888195200 2.941359020 N7 N 1.251567270 0.999337020 3.192737720 N8 N 0.967900120 0.961233990 2.544313120 N9 N 1.485758390 0.948809390 2.843520330 N10 N 1.215731030 0.960228260 3.395813690 N11 N 1.462771930 0.827887510 3.554612950 N12 N 0.943136950 0.832176200 3.231587060 H1 H 1.497053930 0.863909640 2.765080640 H2 H 1.446652040 0.776497720 3.150503610 H3 H 1.410062200 0.816055180 2.767457390 H4 H 0.901704680 0.782825970 2.923178340 H5 H 0.977699320 0.777347000 2.767612190 H6 H 0.948802660 0.849845890 2.479778750 H7 H 0.804795600 0.861090710 2.748495300 H8 H 1.048721380 0.803884710 2.488770630 H9 H 0.788982270 0.902703130 2.592725110 H10 H 1.094433850 0.946422490 2.511783020 H11 H 1.514919320 0.962597250 3.041236860 H12 H 1.044196640 0.978036690 2.801275200 H13 H 1.379593370 0.979693910 3.101013190 H14 H 1.610766770 0.861256330 3.157649630 H15 H 1.631409320 0.840669750 3.374304030 H16 H 1.330845090 0.750819630 2.935151600 H17 H 1.280862140 0.948591440 2.682348400 H18 H 1.094594850 0.994597460 3.034952140 H19 H 1.402519510 0.885289240 3.510874690 H20 H 1.145150440 0.818587140 3.352593140 H21 H 1.074202760 0.916405920 3.304197060 H22 H 1.367445500 0.940195070 3.483129380 H23 H 1.326994430 0.799913390 3.463284690 H24 H 0.927368930 0.880133520 3.210153170 H25 H 1.141005840 0.763268890 2.481551180 H26 H 1.082363860 0.728241020 2.502454230 H27 H 1.224241580 0.723945630 2.748712220 H28 H 1.275359330 0.723663350 2.626632820 H29 H 0.764245810 0.942641060 2.454379050 H30 H 0.741048950 0.929696420 2.286621940 H31 H 0.928098100 0.943367560 2.342558890 H32 H 0.851507650 0.975722500 2.349294360 H33 H 0.835801530 0.783738810 3.070765160 H34 H 0.706223640 0.801500970 2.992368200 H35 H 0.783742750 0.850344760 3.123188290 H36 H 0.803512360 0.817476830 3.232764990 H37 H 1.661684590 0.824668260 3.581802370 H38 H 1.673266770 0.783338700 3.593312330 H39 H 1.488160890 0.778812990 3.563779740 H40 H 1.576442810 0.800794340 3.713381120 H41 H 1.707255010 0.909936020 2.882600420 H42 H 1.573060870 0.906855000 2.744153550 H43 H 1.649122880 0.948537310 3.003451690 H44 H 1.624756610 0.960640000 2.834143300 H45 H 1.126465390 1.011211160 3.242307940 H46 H 1.244479650 1.034756040 3.317621090 H47 H 1.349969390 0.991094240 3.469972650 H48 H 1.239476430 1.002707230 3.496422720 C1 C 0.970286060 0.811357000 2.618661370 C2 C 0.932606880 0.840609900 2.561031870 C3 C 0.872561920 0.858902060 2.606838840 C4 C 0.850885200 0.847479600 2.711024480 C5 C 0.888314830 0.817999540 2.770299370 C6 C 0.947706950 0.800177780 2.723766180 C7 C 1.033102170 0.792640270 2.568627810 C8 C 0.832248230 0.889918690 2.546473110 C9 C 0.865906140 0.805710020 2.880864900 C10 C 1.420271640 0.793453320 2.949491420 C11 C 1.464607250 0.794459300 3.094275520 C12 C 1.533791680 0.818823990 3.171207310 C13 C 1.557757210 0.842138710 3.101055070 C14 C 1.513715870 0.841468540 2.954947330 C15 C 1.445328430 0.817165970 2.880299850 C16 C 1.347827560 0.767620980 2.871391050 C17 C 1.581168940 0.820095660 3.324616500 C18 C 1.538616510 0.866054980 2.879651770 C19 C 1.209440330 0.980220400 2.963597850 C20 C 1.128013960 0.974104180 2.829146710 C21 C 1.152488480 0.962661630 2.726093870 C22 C 1.259543180 0.957430990 2.759698270 C23 C 1.342718200 0.963486240 2.894906620 C24 C 1.317097180 0.974820540 2.995775160 C25 C 1.181389790 0.992175890 3.069725200 C26 C 1.066808020 0.956102850 2.583366400 C27 C 1.456382560 0.958023800 2.931498730 C28 C 1.241888220 0.904542770 3.409631220 C29 C 1.316823860 0.880441940 3.457452500 C30 C 1.283133770 0.849198410 3.437612410 C31 C 1.173505720 0.842479550 3.369356750 C32 C 1.096809270 0.866529910 3.320451040 C33 C 1.131528680 0.897354050 3.340821560 C34 C 1.279466570 0.937125970 3.431984060 C35 C 1.361822850 0.823482120 3.487664950 C36 C 0.980486910 0.859655360 3.248362830 C37 C 1.128042040 0.749059430 2.556745040 C38 C 1.237282160 0.738270730 2.673896240 C39 C 0.802330510 0.932057780 2.396185790 C40 C 0.890336010 0.953916090 2.401212200 C41 C 0.792650640 0.805994110 3.034543600 C42 C 0.827129230 0.828123060 3.159407400 C43 C 1.616635020 0.802681860 3.546250250 C44 C 1.532929800 0.800854510 3.598889420 C45 C 1.622094130 0.911154780 2.856850810 C46 C 1.599854470 0.944196590 2.890821720 C47 C 1.214848810 1.010846030 3.288812780 C48 C 1.261561920 0.991327330 3.423048210 #END data_-175.239_CC1_alpha_14_2752 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 13.4505 _cell_length_b 37.9273 _cell_length_c 13.4206 _cell_angle_alpha 90.0 _cell_angle_beta 58.7055 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.159589150 -0.016225220 0.737488910 N2 N 0.183205590 0.081681430 0.332212690 N3 N -0.309362040 0.018808100 0.736249850 N4 N 0.225630750 0.019266830 0.894431460 N5 N -0.174111260 0.115250280 1.303873630 N6 N 0.300598340 0.187225830 0.899642060 N7 N -0.168248160 0.262882410 0.734384170 N8 N 0.204441480 0.160404540 0.326884730 N9 N 0.318823860 0.227401020 0.698443880 N10 N -0.394760740 0.229010770 0.907301160 N11 N -0.391563720 0.137554230 1.311313370 N12 N -0.487611670 0.061276930 0.939318630 H1 H 0.375495900 0.141956990 0.802800970 H2 H -0.044788050 0.066960590 1.159669700 H3 H 0.293155490 0.084016350 0.856838560 H4 H -0.248092880 -0.006248580 0.831082080 H5 H -0.047798100 -0.008932060 0.776122320 H6 H 0.217426880 0.045709350 0.474513290 H7 H -0.137748710 0.050474520 0.562042640 H8 H 0.272012630 0.013676440 0.592848840 H9 H 0.006339290 0.082357710 0.394668540 H10 H 0.326732130 0.160484360 0.376614690 H11 H 0.162098870 0.253492790 0.799421700 H12 H 0.029705740 0.198097700 0.473130370 H13 H 0.008555150 0.255758740 0.758577500 H14 H 0.098196600 0.171367210 1.073971970 H15 H -0.092471560 0.163468840 1.242163380 H16 H 0.058762020 0.017392790 1.039371870 H17 H 0.311674040 0.193937310 0.535429570 H18 H -0.143299910 0.231220250 0.597449260 H19 H -0.380454910 0.184307610 1.166654590 H20 H -0.449482950 0.079018940 1.101787120 H21 H -0.430547220 0.163893450 0.881259480 H22 H -0.365668480 0.232525340 1.044154040 H23 H -0.418656140 0.088743230 1.260139600 H24 H -0.465952600 0.105407170 0.839014150 H25 H 0.337321280 -0.014802940 0.689978700 H26 H 0.263157020 -0.055716520 0.742370380 H27 H 0.142231780 -0.030886120 0.941049060 H28 H 0.294077250 -0.030129580 0.888105960 H29 H 0.127018970 0.112242270 0.237245720 H30 H 0.260814270 0.089076930 0.154238810 H31 H 0.355611880 0.128774770 0.226951450 H32 H 0.300330610 0.151114890 0.149099720 H33 H -0.434629560 -0.007123570 0.892704780 H34 H -0.455752870 -0.009656060 0.772480590 H35 H -0.503590090 0.054012060 0.790818630 H36 H -0.599395800 0.029151660 0.917690010 H37 H -0.265999980 0.160887390 1.400437700 H38 H -0.279754220 0.122289500 1.482155390 H39 H -0.394860180 0.093000670 1.409699410 H40 H -0.459626500 0.132498510 1.488811810 H41 H 0.440307760 0.219124600 0.863495120 H42 H 0.465207770 0.192851050 0.742696260 H43 H 0.295316300 0.255050170 0.847423450 H44 H 0.436888320 0.256262770 0.720034720 H45 H -0.306061900 0.260862570 0.700084700 H46 H -0.278973080 0.302350220 0.743526740 H47 H -0.352120660 0.279697700 0.943011160 H48 H -0.457479890 0.278243440 0.900722100 C1 C 0.094189080 0.016858340 0.628646170 C2 C 0.127232080 0.038217220 0.532037500 C3 C 0.044352910 0.050598790 0.506691500 C4 C -0.071870420 0.041289180 0.579418040 C5 C -0.106691690 0.019749130 0.677287350 C6 C -0.023502480 0.007714020 0.701180200 C7 C 0.182969030 0.004222870 0.653214050 C8 C 0.078428420 0.073232410 0.404562950 C9 C -0.229626520 0.009780510 0.754958610 C10 C 0.125983970 0.071264130 1.004846460 C11 C 0.026113230 0.084364360 1.102261090 C12 C 0.014713360 0.120524160 1.128587070 C13 C 0.104626160 0.143325380 1.055938100 C14 C 0.206042940 0.130533090 0.957277930 C15 C 0.215954780 0.094637770 0.932442600 C16 C 0.135556110 0.033196600 0.979255530 C17 C -0.090742140 0.134657750 1.231587490 C18 C 0.301794800 0.154471810 0.879775160 C19 C 0.006127480 0.228504180 0.619914330 C20 C 0.066683980 0.206134650 0.524643050 C21 C 0.177389460 0.193397540 0.492856830 C22 C 0.226404550 0.203369270 0.557851000 C23 C 0.166463010 0.225935040 0.654262710 C24 C 0.056873200 0.238322420 0.684576560 C25 C -0.110000950 0.241428120 0.651383680 C26 C 0.242232580 0.169682490 0.392093120 C27 C 0.217685940 0.236652800 0.723642750 C28 C -0.403683700 0.178271100 1.020019560 C29 C -0.397759560 0.166267140 1.114773960 C30 C -0.414109840 0.130417580 1.145515110 C31 C -0.436476170 0.106834240 1.080086200 C32 C -0.442753950 0.118516360 0.984188990 C33 C -0.426230800 0.154108620 0.954827960 C34 C -0.386307090 0.216042730 0.989757950 C35 C -0.407855080 0.117404090 1.245622690 C36 C -0.466722850 0.093757930 0.914521520 C37 C 0.253760720 -0.027039310 0.753642550 C38 C 0.225534640 -0.018509530 0.877431790 C39 C 0.206842280 0.104085720 0.234657180 C40 C 0.275598820 0.136958770 0.229976750 C41 C -0.427586740 0.007626360 0.818692140 C42 C -0.510441340 0.039324960 0.864852350 C43 C -0.273799840 0.131981560 1.402264630 C44 C -0.386849020 0.121905160 1.407425230 C45 C 0.399558250 0.208347000 0.817423780 C46 C 0.360712460 0.239487140 0.772725250 C47 C -0.281812960 0.273816600 0.757832460 C48 C -0.376037800 0.266592180 0.885238790 #END data_-175.049_CC1_alpha_2_7891 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.1156 _cell_length_b 10.8649 _cell_length_c 26.1652 _cell_angle_alpha 79.255 _cell_angle_beta 122.5022 _cell_angle_gamma 108.6664 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.683583800 0.121299370 0.148522320 N2 N -1.051232560 -0.445540930 0.045207660 N3 N -0.550185290 -0.393099120 0.310022480 N4 N -0.794381020 0.295370470 0.169360800 N5 N -0.805073390 0.187215330 0.417740550 N6 N -1.323846840 0.102474980 0.159704040 N7 N -1.337406140 -0.652145430 0.282678890 N8 N -1.293704730 -0.557758680 0.043401050 N9 N -1.484918510 -0.158980020 0.105489410 N10 N -1.094633570 -0.633737650 0.400734810 N11 N -0.759628570 -0.052567080 0.495198350 N12 N -0.550511580 -0.418965810 0.425993830 H1 H -1.245234060 0.145397010 0.105677200 H2 H -0.753051080 0.237554810 0.332902970 H3 H -1.024665890 0.216428350 0.142423650 H4 H -0.491525380 -0.191975240 0.311392690 H5 H -0.593908790 -0.051207990 0.229267100 H6 H -0.938892430 -0.202552680 0.066949240 H7 H -0.759040280 -0.462755070 0.210039410 H8 H -0.852425790 0.028369800 0.075999290 H9 H -0.953501380 -0.552276640 0.121145190 H10 H -1.347152440 -0.385891030 0.014719050 H11 H -1.465350730 -0.246155890 0.186642390 H12 H -1.291417770 -0.633003590 0.143232020 H13 H -1.401526430 -0.442772020 0.228383430 H14 H -1.145812650 0.116747970 0.271500350 H15 H -0.998076090 0.123041220 0.378434550 H16 H -0.680243280 0.290332390 0.262801660 H17 H -1.410778880 -0.285471330 0.063326890 H18 H -1.280311380 -0.722530260 0.236474240 H19 H -0.926831890 -0.271365750 0.458426140 H20 H -0.594250580 -0.237495870 0.456177680 H21 H -0.890040440 -0.591077900 0.400607980 H22 H -1.096431330 -0.465352810 0.426204280 H23 H -0.611493210 -0.054560580 0.487093790 H24 H -0.707829450 -0.576019420 0.396774050 H25 H -0.785375140 0.241403560 0.076296050 H26 H -0.619140780 0.291125300 0.111312040 H27 H -0.597374230 0.344884580 0.205234570 H28 H -0.685086350 0.435081150 0.140327680 H29 H -1.128618610 -0.650755630 0.042553570 H30 H -1.142169400 -0.571489250 -0.025984480 H31 H -1.294055160 -0.465927870 -0.036078270 H32 H -1.344891120 -0.638749390 -0.035363920 H33 H -0.384512140 -0.306504380 0.390258980 H34 H -0.386795260 -0.451010100 0.366430210 H35 H -0.546296880 -0.580929620 0.392781270 H36 H -0.403622960 -0.498894660 0.455561740 H37 H -0.876249670 0.126864350 0.477482260 H38 H -0.742287290 0.262877560 0.499742920 H39 H -0.610648740 0.121001230 0.517672280 H40 H -0.680445080 0.078385610 0.563236620 H41 H -1.493927820 0.148421440 0.105874880 H42 H -1.449879520 0.086466540 0.064277710 H43 H -1.528931270 -0.067880580 0.153944360 H44 H -1.625408020 -0.067704530 0.073505190 H45 H -1.267832810 -0.819554610 0.320400250 H46 H -1.395798640 -0.813964500 0.325899690 H47 H -1.258724590 -0.636110570 0.399777670 H48 H -1.208519570 -0.781352050 0.424512010 C1 C -0.766073980 -0.111737640 0.145653900 C2 C -0.861723120 -0.216976610 0.111572550 C3 C -0.860554820 -0.344650660 0.134215620 C4 C -0.762363200 -0.365282870 0.191388150 C5 C -0.665073090 -0.260139500 0.226378790 C6 C -0.667659760 -0.134271130 0.203288560 C7 C -0.769603420 0.021261670 0.120791600 C8 C -0.961397280 -0.456823140 0.098481340 C9 C -0.560729090 -0.280973540 0.287033080 C10 C -0.877954280 0.231941180 0.235819500 C11 C -0.849544370 0.217305090 0.295692820 C12 C -0.945385470 0.175812450 0.309390050 C13 C -1.069869730 0.149115220 0.262304200 C14 C -1.100172790 0.163432080 0.201614960 C15 C -1.004104980 0.204636430 0.188825790 C16 C -0.775472850 0.275520380 0.222765800 C17 C -0.916245570 0.160019210 0.372672690 C18 C -1.231757630 0.135411040 0.151407100 C19 C -1.343852920 -0.548767020 0.191385430 C20 C -1.324902160 -0.555136970 0.144580060 C21 C -1.348725580 -0.460647990 0.097862830 C22 C -1.391667850 -0.359833890 0.098750250 C23 C -1.411310950 -0.351967930 0.145656020 C24 C -1.387273480 -0.446373840 0.191588660 C25 C -1.317897910 -0.649173950 0.239874110 C26 C -1.328919290 -0.466520490 0.048084900 C27 C -1.456811190 -0.245539420 0.146982030 C28 C -0.922249610 -0.440385710 0.428251520 C29 C -0.873988340 -0.314309050 0.449463790 C30 C -0.755408720 -0.239553370 0.459794380 C31 C -0.686052790 -0.292895220 0.448604050 C32 C -0.733385460 -0.420013090 0.427191510 C33 C -0.851063990 -0.492714930 0.417133490 C34 C -1.046902080 -0.516737700 0.417860840 C35 C -0.703447110 -0.105822460 0.482178010 C36 C -0.660493400 -0.477530000 0.415358530 C37 C -0.696596730 0.247642410 0.119837050 C38 C -0.686426090 0.338217900 0.161804790 C39 C -1.145367100 -0.562633520 0.014159150 C40 C -1.277217600 -0.553813900 -0.007505480 C41 C -0.443849660 -0.402306970 0.370198550 C42 C -0.487236580 -0.485019620 0.412787610 C43 C -0.787238590 0.167928700 0.478113310 C44 C -0.699838100 0.079668400 0.516855100 C45 C -1.449584060 0.077107700 0.106961510 C46 C -1.528897360 -0.058628730 0.111348110 C47 C -1.308266070 -0.755383960 0.328076220 C48 C -1.218018450 -0.699739670 0.391970050 #END data_-175.041_CC1_alpha_14_1757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.1104 _cell_length_b 10.9644 _cell_length_c 24.4212 _cell_angle_alpha 90.0 _cell_angle_beta 67.8665 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.628666670 -0.040179080 0.519050090 N2 N 0.524038380 -0.519302090 0.679634490 N3 N 0.798378380 -0.525794000 0.472207460 N4 N 0.647749020 0.179447290 0.583352430 N5 N 0.902034970 0.183417830 0.634702520 N6 N 0.634692850 0.166972940 0.852044080 N7 N 0.765509600 -0.522470270 0.869688320 N8 N 0.520899980 -0.547531960 0.802775020 N9 N 0.579807600 -0.059794530 0.920454400 N10 N 0.888014700 -0.536983270 0.767094710 N11 N 0.983221890 -0.036230320 0.621942390 N12 N 0.916972380 -0.501157500 0.494193450 H1 H 0.579901570 0.158990130 0.801749200 H2 H 0.815502100 0.178636190 0.592374440 H3 H 0.618819420 0.169098880 0.695937250 H4 H 0.798852370 -0.346275430 0.445587390 H5 H 0.713112680 -0.207048760 0.485199990 H6 H 0.545477880 -0.308043850 0.629879100 H7 H 0.694983970 -0.565922880 0.559845540 H8 H 0.553821270 -0.105292130 0.590862820 H9 H 0.603177410 -0.625897650 0.641825520 H10 H 0.489929920 -0.371289140 0.827869860 H11 H 0.663458190 -0.117790680 0.924412350 H12 H 0.623387760 -0.579674040 0.819461940 H13 H 0.708027880 -0.316476620 0.896031590 H14 H 0.750277360 0.168000700 0.781663220 H15 H 0.860692750 0.169480060 0.725883010 H16 H 0.744177720 0.175466850 0.542165930 H17 H 0.538297390 -0.228871800 0.871837680 H18 H 0.719325820 -0.631851370 0.830076740 H19 H 0.945789780 -0.211098670 0.697605990 H20 H 0.946122840 -0.293306040 0.525731590 H21 H 0.889347090 -0.565399260 0.661979650 H22 H 0.912806570 -0.358602200 0.775809090 H23 H 0.976239180 -0.092830930 0.543730460 H24 H 0.886897600 -0.615026910 0.567255350 H25 H 0.553186860 0.082660830 0.559901440 H26 H 0.590020610 0.089669810 0.481494640 H27 H 0.685725630 0.176001740 0.489189910 H28 H 0.618053600 0.267530190 0.523649660 H29 H 0.522121000 -0.696964290 0.715623720 H30 H 0.451459100 -0.643423330 0.710839090 H31 H 0.439090980 -0.490834550 0.789278360 H32 H 0.440611550 -0.644124540 0.812738360 H33 H 0.881117380 -0.462525800 0.403405550 H34 H 0.857795610 -0.615142010 0.397527520 H35 H 0.884249590 -0.677361670 0.482852960 H36 H 0.948999050 -0.618218740 0.422517940 H37 H 0.962849630 0.174045400 0.681948270 H38 H 0.985766980 0.272130220 0.619269150 H39 H 1.006219330 0.093954350 0.552182300 H40 H 1.052443870 0.095539300 0.596297740 H41 H 0.577935890 0.247896590 0.930474120 H42 H 0.536284010 0.153357940 0.898640130 H43 H 0.628254520 0.066558180 0.954087580 H44 H 0.545288210 0.065250060 0.988551280 H45 H 0.805816740 -0.695954900 0.838064500 H46 H 0.810287940 -0.643879550 0.905405650 H47 H 0.885638350 -0.483117990 0.851745020 H48 H 0.912360190 -0.633580960 0.828027470 C1 C 0.626684400 -0.243724510 0.557159850 C2 C 0.591809130 -0.329666790 0.598281780 C3 C 0.615847520 -0.446714210 0.599828740 C4 C 0.675217750 -0.476314510 0.559660000 C5 C 0.711036300 -0.390640090 0.517862190 C6 C 0.686541950 -0.275084650 0.516931990 C7 C 0.600321790 -0.121548180 0.556499740 C8 C 0.579289040 -0.538445020 0.643200350 C9 C 0.774016120 -0.421058190 0.475176070 C10 C 0.715337000 0.174208770 0.638246890 C11 C 0.776820070 0.175796170 0.634793770 C12 C 0.790273900 0.173703920 0.686282720 C13 C 0.741312610 0.169869210 0.741173560 C14 C 0.678982390 0.168266280 0.745443790 C15 C 0.666459740 0.170387400 0.694006920 C16 C 0.702582710 0.176353920 0.583482680 C17 C 0.855252580 0.175367470 0.683086580 C18 C 0.626781510 0.164221310 0.803385280 C19 C 0.671502970 -0.457341280 0.857275650 C20 C 0.623921120 -0.490425330 0.838379170 C21 C 0.575342430 -0.408830430 0.843358490 C22 C 0.575160560 -0.293792330 0.867473890 C23 C 0.622828300 -0.258944470 0.886773480 C24 C 0.670607130 -0.340870180 0.881534260 C25 C 0.721950900 -0.544766390 0.851432080 C26 C 0.524729300 -0.443002270 0.823457430 C27 C 0.623032220 -0.137274090 0.912392700 C28 C 0.916222270 -0.393103860 0.686537210 C29 C 0.937400340 -0.275736280 0.667814240 C30 C 0.948439670 -0.238163100 0.609748310 C31 C 0.937991830 -0.319760040 0.570809170 C32 C 0.916624690 -0.438565770 0.588995480 C33 C 0.905856840 -0.474298190 0.646682960 C34 C 0.905080550 -0.430188050 0.747705290 C35 C 0.970791220 -0.113986220 0.589467830 C36 C 0.905580910 -0.525795380 0.548032150 C37 C 0.598366150 0.077025630 0.522446930 C38 C 0.640660580 0.181355710 0.526799850 C39 C 0.492357210 -0.616194290 0.720351370 C40 C 0.469035990 -0.571324360 0.784542930 C41 C 0.860804360 -0.545592910 0.428599300 C42 C 0.904504210 -0.594115900 0.457794070 C43 C 0.963969820 0.184265340 0.636735190 C44 C 1.004909460 0.083449610 0.597447250 C45 C 0.579935520 0.162442060 0.906520010 C46 C 0.584696010 0.057292290 0.946052300 C47 C 0.812848750 -0.615135170 0.861555190 C48 C 0.878470420 -0.563552520 0.828097220 #END data_-174.949_CC1_alpha_5_7407 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 52.7482 _cell_length_b 19.5423 _cell_length_c 21.0885 _cell_angle_alpha 90.0 _cell_angle_beta 115.897 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.490991180 -0.534627080 -0.027423840 N2 N -0.394070250 -0.759282400 0.025391070 N3 N -0.482768850 -0.804766920 0.156682700 N4 N -0.533336550 -0.516527500 -0.177774700 N5 N -0.632395060 -0.742624570 -0.296122730 N6 N -0.543694800 -0.718488070 -0.430211550 N7 N -0.496101410 -1.085403800 -0.221403810 N8 N -0.396692520 -0.862322940 -0.082546690 N9 N -0.495332020 -0.815000410 -0.396435000 N10 N -0.533432060 -1.102358810 -0.148721810 N11 N -0.630867020 -0.874574450 -0.222189440 N12 N -0.532072580 -0.900222280 0.094784920 H1 H -0.518855990 -0.642204360 -0.363971220 H2 H -0.596625530 -0.647816340 -0.230448980 H3 H -0.528164320 -0.585711760 -0.275428810 H4 H -0.506702110 -0.717798620 0.114568700 H5 H -0.496828040 -0.633098090 0.046169160 H6 H -0.428889240 -0.658182170 -0.011801470 H7 H -0.443905130 -0.810758970 0.114105480 H8 H -0.458277580 -0.558836860 -0.052743340 H9 H -0.406210760 -0.828347010 0.081456510 H10 H -0.411659180 -0.793159630 -0.165288480 H11 H -0.518695040 -0.901485910 -0.400423460 H12 H -0.431581290 -0.962919380 -0.113612490 H13 H -0.505433410 -0.986526610 -0.309603480 H14 H -0.582675820 -0.749355280 -0.392816350 H15 H -0.620709400 -0.787479140 -0.368389300 H16 H -0.566281820 -0.557583030 -0.161751330 H17 H -0.452743460 -0.809785820 -0.274476470 H18 H -0.460792860 -1.061452350 -0.129494710 H19 H -0.596855940 -0.970262980 -0.219652270 H20 H -0.574445280 -0.868711440 -0.021996620 H21 H -0.523246980 -1.032950350 -0.036394000 H22 H -0.568550210 -1.061012530 -0.231087110 H23 H -0.615276920 -0.830230900 -0.123115570 H24 H -0.509297290 -0.976644090 0.074865380 H25 H -0.482716080 -0.464565790 -0.093540450 H26 H -0.492540090 -0.428795910 -0.029856650 H27 H -0.541109180 -0.473357090 -0.095162710 H28 H -0.530916230 -0.415799050 -0.145312310 H29 H -0.370452800 -0.851709560 0.058097770 H30 H -0.351270990 -0.775849320 0.061146100 H31 H -0.373231130 -0.770334870 -0.069302110 H32 H -0.353561950 -0.846581990 -0.034556090 H33 H -0.518368250 -0.789399520 0.177697710 H34 H -0.487631780 -0.824428420 0.247192830 H35 H -0.494126070 -0.932871310 0.180966020 H36 H -0.522938990 -0.912259730 0.200070790 H37 H -0.656837240 -0.827472560 -0.354438710 H38 H -0.675352230 -0.759631040 -0.336739710 H39 H -0.653512790 -0.789390740 -0.209768610 H40 H -0.673844840 -0.856961350 -0.265340490 H41 H -0.538871870 -0.706817660 -0.521878150 H42 H -0.507856810 -0.686684060 -0.444313250 H43 H -0.533514860 -0.829703590 -0.489553050 H44 H -0.504436720 -0.795391980 -0.500608310 H45 H -0.484609400 -1.155415180 -0.135833540 H46 H -0.497929030 -1.191212240 -0.221992920 H47 H -0.545536780 -1.145759710 -0.250539110 H48 H -0.532719710 -1.203247990 -0.177750370 C1 C -0.463815520 -0.638272940 0.013019820 C2 C -0.441177280 -0.676148120 0.014794580 C3 C -0.433690820 -0.738676700 0.051166540 C4 C -0.449189270 -0.762650250 0.085650820 C5 C -0.472100050 -0.725051600 0.084384020 C6 C -0.479243350 -0.663216250 0.048097660 C7 C -0.471214470 -0.572800060 -0.025536690 C8 C -0.409744250 -0.779194620 0.053389640 C9 C -0.488675160 -0.750059330 0.120666960 C10 C -0.561385970 -0.610736920 -0.246856120 C11 C -0.584420970 -0.652947050 -0.260317620 C12 C -0.592424450 -0.703335210 -0.313011310 C13 C -0.577018620 -0.710842330 -0.351889470 C14 C -0.553715860 -0.668641000 -0.338991200 C15 C -0.546068550 -0.618970740 -0.286604460 C16 C -0.553444570 -0.558323400 -0.191190360 C17 C -0.616795810 -0.748299620 -0.327672470 C18 C -0.537260030 -0.676180910 -0.379894460 C19 C -0.469334930 -0.982093670 -0.209179180 C20 C -0.445627530 -0.944668860 -0.165810440 C21 C -0.439311270 -0.882217000 -0.188650610 C22 C -0.457073720 -0.857843430 -0.255442440 C23 C -0.481088790 -0.894985790 -0.299890990 C24 C -0.487042120 -0.956769160 -0.276462910 C25 C -0.475470320 -1.047431830 -0.183791520 C26 C -0.414250710 -0.842181880 -0.143097460 C27 C -0.500030920 -0.869587460 -0.370748110 C28 C -0.559286330 -1.007613370 -0.132375500 C29 C -0.582666400 -0.965168300 -0.164132200 C30 C -0.588448800 -0.914618930 -0.124919440 C31 C -0.570505470 -0.907268020 -0.053579280 C32 C -0.546816790 -0.949695170 -0.020709040 C33 C -0.541372980 -0.999468660 -0.060321620 C34 C -0.553731340 -1.060294600 -0.174754590 C35 C -0.613134780 -0.869307500 -0.158046970 C36 C -0.527723780 -0.942440770 0.054878960 C37 C -0.496467520 -0.471217870 -0.066998850 C38 C -0.527370520 -0.467013880 -0.121778960 C39 C -0.371050890 -0.803282670 0.030852430 C40 C -0.372740130 -0.818785490 -0.042202840 C41 C -0.500583090 -0.824702640 0.189994900 C42 C -0.511923210 -0.897562410 0.168485960 C43 C -0.655841830 -0.789669800 -0.314744300 C44 C -0.654400080 -0.827199210 -0.249355740 C45 C -0.525993100 -0.721649070 -0.466896150 C46 C -0.515377800 -0.794755280 -0.466775310 C47 C -0.500184810 -1.148629820 -0.190996800 C48 C -0.529955110 -1.152180190 -0.195333140 #END data_-174.925_CC1_alpha_15_4165 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 74.344 _cell_length_b 10.9096 _cell_length_c 24.532 _cell_angle_alpha 90.0 _cell_angle_beta 144.8556 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.992027240 0.799883280 0.308734980 N2 N 0.958730470 1.276795380 0.370786920 N3 N 0.944492910 1.295630750 0.073705380 N4 N 0.951389150 0.580273640 0.226996710 N5 N 0.817689730 0.588325110 -0.226041430 N6 N 0.824118720 0.592888730 0.052766630 N7 N 0.761921020 1.291777070 -0.162252700 N8 N 0.899264250 1.305329890 0.286667560 N9 N 0.814399480 0.818338960 0.096436200 N10 N 0.760530390 1.311831400 -0.287454100 N11 N 0.790137770 0.812785260 -0.345718780 N12 N 0.883034690 1.276487850 -0.136536650 H1 H 0.872350130 0.598213820 0.179087830 H2 H 0.875488930 0.588967880 -0.053706670 H3 H 0.908068540 0.589606740 0.192415390 H4 H 0.956872040 1.115213400 0.089301710 H5 H 0.973345180 0.971412610 0.198208970 H6 H 0.973518600 1.065409840 0.368443470 H7 H 0.945317950 1.331334120 0.179493840 H8 H 0.988601010 0.861985600 0.379820290 H9 H 0.944070490 1.387505680 0.270802420 H10 H 0.899471530 1.126864670 0.316024170 H11 H 0.777006090 0.880538110 -0.042172770 H12 H 0.847470050 1.342467210 0.107564320 H13 H 0.772704910 1.082181410 -0.090981540 H14 H 0.809695320 0.597087510 -0.084858160 H15 H 0.790251650 0.600628120 -0.224681630 H16 H 0.930702990 0.588682600 0.099488990 H17 H 0.856668100 0.986149640 0.202545390 H18 H 0.801532990 1.399412500 -0.056073330 H19 H 0.769230360 0.986926010 -0.336730830 H20 H 0.854349390 1.069096020 -0.210656910 H21 H 0.812035880 1.340173610 -0.212562640 H22 H 0.745083610 1.133786920 -0.337324800 H23 H 0.831972030 0.869125890 -0.276366190 H24 H 0.860082490 1.389677880 -0.138704380 H25 H 1.003571630 0.673030720 0.400249050 H26 H 1.026635490 0.667511200 0.397066480 H27 H 0.981791640 0.585271180 0.233602750 H28 H 0.993273300 0.490227900 0.317542040 H29 H 0.942326840 1.455304110 0.350691460 H30 H 0.974611970 1.398187460 0.468751610 H31 H 0.940594570 1.244497290 0.429239060 H32 H 0.928843530 1.398646800 0.412243720 H33 H 0.943074580 1.235759460 -0.012442370 H34 H 0.956409010 1.387992930 0.032525040 H35 H 0.903150600 1.451966910 -0.071828400 H36 H 0.905219940 1.395419850 -0.134677240 H37 H 0.768457310 0.600711890 -0.359691920 H38 H 0.789374500 0.503072970 -0.353126690 H39 H 0.814418240 0.682879570 -0.334665960 H40 H 0.772911740 0.683565610 -0.442376980 H41 H 0.809242560 0.509125170 0.087009070 H42 H 0.843030220 0.602079970 0.179865260 H43 H 0.776724970 0.693741910 -0.009371580 H44 H 0.795019560 0.691259730 0.101123360 H45 H 0.760957040 1.467891430 -0.202157290 H46 H 0.725582770 1.415951900 -0.259408530 H47 H 0.719506920 1.257817400 -0.346157140 H48 H 0.720344030 1.410184990 -0.370009250 C1 C 0.974686670 1.004400560 0.287636670 C2 C 0.969482880 1.089223690 0.316115740 C3 C 0.958860690 1.207956560 0.277677350 C4 C 0.953536600 1.240374150 0.210421040 C5 C 0.958673780 1.155862590 0.180897440 C6 C 0.969190000 1.038609020 0.219656720 C7 C 0.985843470 0.880407860 0.329140700 C8 C 0.953280020 1.298522670 0.307365470 C9 C 0.953060000 1.189264420 0.109590340 C10 C 0.895476360 0.588843800 0.076634450 C11 C 0.870994890 0.590119270 -0.021352340 C12 C 0.839810180 0.592984300 -0.080819830 C13 C 0.833529710 0.594685880 -0.040737410 C14 C 0.857967940 0.593388450 0.058038700 C15 C 0.888730240 0.590538160 0.115946000 C16 C 0.927982640 0.585949940 0.137344310 C17 C 0.813712700 0.594347620 -0.184707700 C18 C 0.851559220 0.595157440 0.101196020 C19 C 0.807882550 1.221904430 -0.000679670 C20 C 0.837598300 1.252868520 0.091405030 C21 C 0.855559320 1.168624080 0.165789560 C22 C 0.843337860 1.053093480 0.146576950 C23 C 0.813380460 1.020362260 0.054028460 C24 C 0.795889680 1.104900950 -0.018854010 C25 C 0.789571790 1.312092070 -0.077390960 C26 C 0.887066310 1.200536590 0.263578300 C27 C 0.800229520 0.898189840 0.032977880 C28 C 0.787887000 1.168382110 -0.277279170 C29 C 0.787745460 1.051400790 -0.300224300 C30 C 0.811636390 1.014016450 -0.276589450 C31 C 0.835606670 1.095411090 -0.229768220 C32 C 0.836098780 1.213827150 -0.206098860 C33 C 0.812273400 1.249373730 -0.229932620 C34 C 0.762504030 1.205278340 -0.303015240 C35 C 0.811743190 0.890244430 -0.300432200 C36 C 0.861342130 1.300848080 -0.156733910 C37 C 1.002871020 0.680711860 0.353802160 C38 C 0.982367640 0.577878350 0.279754430 C39 C 0.952402250 1.372768970 0.394525810 C40 C 0.930444920 1.326759400 0.385109480 C41 C 0.939536460 1.318334660 0.003796230 C42 C 0.906646320 1.369209830 -0.088072850 C43 C 0.790305460 0.590379290 -0.328751180 C44 C 0.792626140 0.693489590 -0.365329720 C45 C 0.820514060 0.595017280 0.102635010 C46 C 0.799278960 0.700991170 0.067822980 C47 C 0.746083430 1.387077880 -0.232127050 C48 C 0.734514850 1.338237150 -0.315857280 #END data_-174.888_CC1_alpha_14_1744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.5357 _cell_length_b 43.2099 _cell_length_c 10.8623 _cell_angle_alpha 90.0 _cell_angle_beta 144.9445 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.034337440 0.326614020 0.189261250 N2 N -0.486701200 0.335287550 -0.656798900 N3 N -0.199941680 0.460077460 -0.197747700 N4 N 0.133032990 0.296923880 0.126869680 N5 N 0.176000050 0.384648310 -0.281868070 N6 N -0.133618000 0.264462680 -0.800189890 N7 N -0.583988170 0.404107020 -1.539067740 N8 N -0.623566590 0.324506930 -1.102487510 N9 N -0.374931770 0.267416320 -1.169426300 N10 N -0.454609910 0.462490770 -1.309003350 N11 N 0.063627340 0.445728530 -0.490132040 N12 N -0.162210650 0.498121920 -0.363171790 H1 H -0.110829610 0.250807160 -0.582239100 H2 H 0.182435290 0.357973000 -0.059615650 H3 H 0.009565190 0.275355610 -0.244093910 H4 H -0.049860160 0.438869550 0.038962110 H5 H -0.020313670 0.384058540 0.093573840 H6 H -0.285423780 0.320049860 -0.333768410 H7 H -0.346541620 0.417773690 -0.437886740 H8 H -0.104754540 0.299956560 -0.042672660 H9 H -0.497563270 0.383050180 -0.685186130 H10 H -0.535500290 0.286489990 -1.018246460 H11 H -0.389827040 0.305709780 -1.307099610 H12 H -0.625926620 0.364866460 -1.280637830 H13 H -0.485656870 0.352142070 -1.410656670 H14 H -0.026230300 0.314672890 -0.662561090 H15 H 0.065898310 0.361320120 -0.570284680 H16 H 0.202725590 0.337553790 0.177167600 H17 H -0.461095990 0.280276050 -1.099734780 H18 H -0.638771900 0.406181780 -1.447950650 H19 H -0.142361450 0.447311170 -0.858584710 H20 H -0.037289070 0.477317860 -0.331078550 H21 H -0.374757970 0.478301230 -0.969761150 H22 H -0.330169540 0.446556450 -1.217799560 H23 H 0.095610950 0.459346260 -0.259025490 H24 H -0.320771980 0.494451350 -0.680104890 H25 H 0.054899230 0.277672220 0.216886760 H26 H 0.146564210 0.298879290 0.459693140 H27 H 0.232688570 0.321687150 0.414648050 H28 H 0.240231510 0.280561590 0.431866070 H29 H -0.644832130 0.354688780 -0.923071890 H30 H -0.627726950 0.321882980 -0.798114570 H31 H -0.599935490 0.288110210 -0.934581110 H32 H -0.728106040 0.306850640 -1.141002640 H33 H -0.062220530 0.489569710 0.015008630 H34 H -0.170910910 0.502251140 -0.066531090 H35 H -0.285425200 0.511120750 -0.436225330 H36 H -0.164828810 0.533606290 -0.239495250 H37 H 0.146121150 0.403208270 -0.508857190 H38 H 0.281420520 0.405239040 -0.233984060 H39 H 0.227950430 0.444218720 -0.164903330 H40 H 0.203556160 0.456252070 -0.358763080 H41 H -0.171115470 0.224001470 -0.953634390 H42 H -0.221336130 0.224891980 -0.881588810 H43 H -0.301921030 0.264533330 -1.228240680 H44 H -0.364256830 0.230322290 -1.271978770 H45 H -0.660724060 0.445910150 -1.607112060 H46 H -0.686476080 0.433164190 -1.801975190 H47 H -0.497830240 0.445085530 -1.555954580 H48 H -0.570753260 0.477895970 -1.620203490 C1 C -0.143811240 0.349261800 -0.105205440 C2 C -0.254504430 0.343527130 -0.284705940 C3 C -0.328960230 0.368068140 -0.406824060 C4 C -0.290957430 0.398373560 -0.346593190 C5 C -0.179484180 0.404566450 -0.165841850 C6 C -0.106806320 0.379991660 -0.046641860 C7 C -0.067436250 0.323072090 0.020134620 C8 C -0.446386450 0.362249760 -0.597230300 C9 C -0.138417340 0.436589740 -0.100895400 C10 C 0.101175010 0.316589920 -0.129467370 C11 C 0.126967470 0.339447860 -0.172920410 C12 C 0.081638760 0.339076920 -0.365038450 C13 C 0.010133240 0.315530550 -0.512792450 C14 C -0.016736000 0.292272790 -0.471396240 C15 C 0.028888240 0.292977880 -0.280293330 C16 C 0.149873520 0.317569440 0.073372900 C17 C 0.108460290 0.363186880 -0.412540710 C18 C -0.092394310 0.267226010 -0.626881680 C19 C -0.559769370 0.361948580 -1.356850120 C20 C -0.581533940 0.350923170 -1.274395790 C21 C -0.546435970 0.321407670 -1.180877800 C22 C -0.489265650 0.303143680 -1.171103500 C23 C -0.466625070 0.313918150 -1.253605040 C24 C -0.501986710 0.343211510 -1.345754510 C25 C -0.597453990 0.393037240 -1.453815630 C26 C -0.569065960 0.309520130 -1.093035120 C27 C -0.406127640 0.294735080 -1.244024940 C28 C -0.268765510 0.462229950 -0.940175280 C29 C -0.162125250 0.456211650 -0.800092460 C30 C -0.077387580 0.461541360 -0.579132580 C31 C -0.101031980 0.472975080 -0.500823840 C32 C -0.208231840 0.479176740 -0.640039350 C33 C -0.291238170 0.473739500 -0.858453070 C34 C -0.356124830 0.456457660 -1.171371320 C35 C 0.035864870 0.455204960 -0.429242300 C36 C -0.234090850 0.491373520 -0.558735490 C37 C 0.102056800 0.299200490 0.300185640 C38 C 0.185228700 0.300222140 0.330479130 C39 C -0.603511770 0.332257680 -0.846694230 C40 C -0.640990560 0.310571150 -1.010872500 C41 C -0.150815360 0.490560200 -0.120519140 C42 C -0.196853720 0.510069810 -0.300965600 C43 C 0.196261440 0.407174330 -0.345302980 C44 C 0.177497090 0.440215510 -0.328692260 C45 C -0.207236580 0.238916250 -0.941729240 C46 C -0.315967950 0.250584950 -1.167795590 C47 C -0.624239880 0.435006970 -1.629486690 C48 C -0.533945810 0.455903570 -1.532600100 #END data_-174.797_CC1_alpha_14_5746 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 17.3018 _cell_length_b 10.9311 _cell_length_c 36.7982 _cell_angle_alpha 90.0 _cell_angle_beta 58.2464 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.523482160 0.310005000 1.204501080 N2 N 0.912490730 0.281753710 1.027498680 N3 N 0.674090700 0.776668340 1.078218720 N4 N 0.529046610 0.289298320 1.284301220 N5 N 0.636892180 0.783233170 1.343523650 N6 N 0.898809980 0.310314810 1.287056660 N7 N 1.210548510 0.775115620 1.086571830 N8 N 1.091124480 0.303740140 1.021879620 N9 N 1.071727760 0.285474200 1.201823130 N10 N 1.094984450 0.998113580 1.104983660 N11 N 0.717205650 1.004108540 1.287687000 N12 N 0.712868870 0.999733700 1.113366780 H1 H 0.824761940 0.199910610 1.270488990 H2 H 0.567581650 0.612297030 1.321320420 H3 H 0.682346500 0.254739390 1.278578910 H4 H 0.568172010 0.718337990 1.137227960 H5 H 0.555023580 0.517623980 1.166217120 H6 H 0.765901710 0.250215090 1.100870220 H7 H 0.793377610 0.604686640 1.045247720 H8 H 0.635256530 0.197886280 1.168910500 H9 H 0.914425090 0.460099590 1.008004430 H10 H 1.052246560 0.194305180 1.074753040 H11 H 1.112545410 0.464116640 1.201054550 H12 H 1.142204600 0.512535280 1.034348470 H13 H 1.157741570 0.605968930 1.143572290 H14 H 0.820140440 0.520349280 1.310301010 H15 H 0.760437130 0.722636860 1.333089220 H16 H 0.489231790 0.468760780 1.302718610 H17 H 1.064513010 0.250180430 1.134512840 H18 H 1.191753050 0.713975380 1.038470540 H19 H 0.882591030 0.997921610 1.223873230 H20 H 0.679810830 0.996778080 1.190263810 H21 H 0.962662240 0.992871750 1.091968610 H22 H 1.041516120 0.992262800 1.170259240 H23 H 0.631273330 0.995808460 1.264419950 H24 H 0.852174680 0.988523150 1.071424250 H25 H 0.519966140 0.134164160 1.230330440 H26 H 0.415857380 0.190255690 1.237926110 H27 H 0.407652900 0.348310810 1.288087550 H28 H 0.408759810 0.196025090 1.304960910 H29 H 1.030261500 0.338221390 0.969132040 H30 H 0.992048470 0.185695500 0.971246340 H31 H 1.038068370 0.127525480 1.022273150 H32 H 1.129804970 0.181135950 0.972336230 H33 H 0.568362410 0.904946000 1.115042910 H34 H 0.615936600 0.906156300 1.058787980 H35 H 0.760681930 0.989312610 1.046974140 H36 H 0.665339330 1.085726090 1.078767380 H37 H 0.714438480 0.910019110 1.355518810 H38 H 0.594330020 0.913991280 1.390998110 H39 H 0.574987360 0.997277140 1.333632160 H40 H 0.641755630 1.092263310 1.345953230 H41 H 0.965764100 0.189095330 1.304400420 H42 H 0.952532200 0.133305430 1.262531520 H43 H 1.076124630 0.344805470 1.255865730 H44 H 1.110888400 0.191696490 1.238405580 H45 H 1.240881700 0.900564500 1.036437630 H46 H 1.313335960 0.903734300 1.057245810 H47 H 1.189325500 0.990336380 1.125510960 H48 H 1.219428030 1.083943570 1.080350100 C1 C 0.654179340 0.374619670 1.137564570 C2 C 0.738291650 0.340632200 1.102714840 C3 C 0.789520070 0.422818810 1.069028640 C4 C 0.755312030 0.539312660 1.070773050 C5 C 0.670526250 0.575082980 1.105716640 C6 C 0.620648470 0.492577420 1.138827230 C7 C 0.601813610 0.286547260 1.172481650 C8 C 0.878690270 0.387735810 1.031959390 C9 C 0.633754860 0.698346460 1.107891830 C10 C 0.616480550 0.428992080 1.299446290 C11 C 0.620641390 0.545734430 1.313396410 C12 C 0.693846300 0.580233780 1.317539410 C13 C 0.762736640 0.496244940 1.307473350 C14 C 0.759566920 0.378012960 1.293361180 C15 C 0.686565710 0.345296620 1.289434880 C16 C 0.538890250 0.395302070 1.295355700 C17 C 0.698868230 0.703689020 1.332294470 C18 C 0.832204800 0.288362260 1.282622400 C19 C 1.153818830 0.573120600 1.087129570 C20 C 1.133500390 0.489155890 1.064922640 C21 C 1.101148410 0.371860160 1.081615230 C22 C 1.089428580 0.340017690 1.120822830 C23 C 1.109626570 0.423669280 1.143651660 C24 C 1.141628450 0.539493520 1.126663030 C25 C 1.187540750 0.695649260 1.068872770 C26 C 1.079412040 0.282264840 1.058341000 C27 C 1.097447240 0.390767910 1.185211140 C28 C 0.933512600 0.995366310 1.156250860 C29 C 0.865684460 0.996996560 1.199380360 C30 C 0.773515570 0.997499350 1.212228200 C31 C 0.750377810 0.996396090 1.181291970 C32 C 0.818001760 0.994760470 1.137621590 C33 C 0.908981670 0.994153700 1.125433720 C34 C 1.029712460 0.995004620 1.143656610 C35 C 0.701100160 0.999044420 1.257830600 C36 C 0.794192640 0.993925260 1.104601610 C37 C 0.477977420 0.216551410 1.237040190 C38 C 0.449980610 0.266253060 1.281314840 C39 C 1.000790670 0.257179280 0.989685800 C40 C 1.067447880 0.208827580 1.001852480 C41 C 0.631855270 0.895469300 1.083780110 C42 C 0.697294910 0.998643850 1.078288570 C43 C 0.648901500 0.901929430 1.357526460 C44 C 0.640676380 1.005098990 1.331489620 C45 C 0.966508900 0.215371950 1.275466250 C46 C 1.062020580 0.262948420 1.242885210 C47 C 1.242696320 0.892936780 1.065799010 C48 C 1.187125910 0.997560920 1.096242390 #END data_-174.697_CC1_alpha_14_1512 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 19.0311 _cell_length_b 13.1153 _cell_length_c 23.421 _cell_angle_alpha 90.0 _cell_angle_beta 81.7785 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.465858570 0.647531240 0.139705420 N2 N 0.667147260 0.438392690 -0.073575040 N3 N 0.537301230 0.887038770 -0.102388210 N4 N 0.535559160 0.692781750 0.243804730 N5 N 0.725314880 1.102363580 0.229403130 N6 N 0.873523010 0.663036680 0.247231580 N7 N 1.028459540 0.822754570 -0.086109960 N8 N 0.825659690 0.427688340 -0.082807110 N9 N 0.956466630 0.555604070 0.146426730 N10 N 0.958898830 1.022521240 -0.104757090 N11 N 0.770558450 1.217600190 0.119853870 N12 N 0.621035440 1.079804660 -0.098435510 H1 H 0.783244450 0.575384110 0.245753980 H2 H 0.629342710 0.963444740 0.231912860 H3 H 0.666184820 0.642043970 0.244477550 H4 H 0.485750460 0.901873570 -0.018706940 H5 H 0.480536620 0.772550380 0.054125290 H6 H 0.593178120 0.490112150 0.022858640 H7 H 0.602540280 0.714523840 -0.111284940 H8 H 0.527350170 0.519737250 0.116541750 H9 H 0.668197270 0.559419640 -0.130519260 H10 H 0.825069970 0.389998930 0.003155320 H11 H 1.008248170 0.686318720 0.113356810 H12 H 0.900362740 0.590381650 -0.104627800 H13 H 1.013528040 0.744407890 0.015766230 H14 H 0.840168200 0.851848980 0.237395040 H15 H 0.822881600 1.031924680 0.228590120 H16 H 0.530597950 0.849439360 0.233866980 H17 H 0.890800490 0.477419040 0.068199680 H18 H 0.966088190 0.741184720 -0.135613310 H19 H 0.866172170 1.141998110 0.042490720 H20 H 0.654994730 1.141388890 -0.001611680 H21 H 0.828133550 1.025591890 -0.121513290 H22 H 0.964496760 1.075537480 -0.022218270 H23 H 0.672868250 1.204376270 0.091247870 H24 H 0.710886620 1.020682580 -0.147669190 H25 H 0.468876690 0.533531530 0.204137710 H26 H 0.386100090 0.595806670 0.202403050 H27 H 0.434258080 0.756581570 0.236574510 H28 H 0.436041730 0.653057820 0.285512240 H29 H 0.729771540 0.421094300 -0.155988260 H30 H 0.683738940 0.311054780 -0.125955310 H31 H 0.762727940 0.300126730 -0.050775920 H32 H 0.808621370 0.290548460 -0.122343510 H33 H 0.483704360 1.027360460 -0.080554300 H34 H 0.479895630 0.978546700 -0.150973830 H35 H 0.607982860 1.014213950 -0.179473570 H36 H 0.556794090 1.124926670 -0.158053780 H37 H 0.816370230 1.198547730 0.222188660 H38 H 0.737835740 1.244639500 0.264815570 H39 H 0.679839870 1.266403820 0.177371790 H40 H 0.758664310 1.339921640 0.176245630 H41 H 0.937855600 0.575093880 0.291779710 H42 H 0.886165800 0.501720890 0.249190650 H43 H 1.010630420 0.642259420 0.203577340 H44 H 1.014125750 0.507149980 0.209868340 H45 H 1.025012520 0.875919020 -0.171633410 H46 H 1.108038580 0.885063330 -0.145321290 H47 H 1.060497000 1.020238930 -0.076580550 H48 H 1.058209790 1.052936710 -0.150060230 C1 C 0.533723810 0.628148940 0.045173080 C2 C 0.577668010 0.564260760 0.008432640 C3 C 0.603018220 0.594373190 -0.048332870 C4 C 0.583740520 0.689239970 -0.067699810 C5 C 0.539421860 0.754651500 -0.031172910 C6 C 0.514783730 0.723674190 0.024941240 C7 C 0.507859250 0.594636580 0.104545110 C8 C 0.649584310 0.527272350 -0.087610950 C9 C 0.518778800 0.855360850 -0.051257290 C10 C 0.639290660 0.799993610 0.238299730 C11 C 0.664844100 0.899528250 0.234617920 C12 C 0.737394730 0.919624740 0.234293490 C13 C 0.783885230 0.838670950 0.237641760 C14 C 0.758961780 0.737743200 0.241401310 C15 C 0.686930980 0.719151570 0.241675510 C16 C 0.562894940 0.781125260 0.238497700 C17 C 0.764981280 1.024804310 0.230409840 C18 C 0.807781780 0.651452960 0.244973470 C19 C 0.960100980 0.676082960 -0.049216670 C20 C 0.915937920 0.597312790 -0.062042870 C21 C 0.890412660 0.524743790 -0.020045340 C22 C 0.909720110 0.532281160 0.034897730 C23 C 0.954265230 0.611309170 0.048561140 C24 C 0.979099530 0.682569080 0.006455930 C25 C 0.986016020 0.751264280 -0.094118340 C26 C 0.843589500 0.441025290 -0.033202100 C27 C 0.975024880 0.619917960 0.106647520 C28 C 0.855587160 1.081066640 -0.041492660 C29 C 0.830422610 1.124513220 0.011709400 C30 C 0.757956390 1.146800660 0.026816900 C31 C 0.711197560 1.124997090 -0.012092240 C32 C 0.735726680 1.081153970 -0.065975060 C33 C 0.807660220 1.059452350 -0.080246530 C34 C 0.931916270 1.058560760 -0.056265880 C35 C 0.730703020 1.192692260 0.083094760 C36 C 0.686649130 1.058028530 -0.107558220 C37 C 0.443738270 0.607172580 0.197139430 C38 C 0.459678820 0.683099750 0.243437150 C39 C 0.713224020 0.378864380 -0.115709570 C40 C 0.779326550 0.342670380 -0.090935630 C41 C 0.514157110 0.987666950 -0.117461290 C42 C 0.577656000 1.053822480 -0.142474150 C43 C 0.758168430 1.202415360 0.225512260 C44 C 0.738043220 1.262207180 0.173928990 C45 C 0.916713180 0.572680540 0.250646460 C46 C 0.979948160 0.571440980 0.202024540 C47 C 1.050447000 0.892591660 -0.133332240 C48 C 1.034757140 1.003379800 -0.114695680 #END data_-174.617_CC1_alpha_5_9221 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 24.5992 _cell_length_b 10.9159 _cell_length_c 27.6554 _cell_angle_alpha 90.0 _cell_angle_beta 128.9841 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 1.255134970 0.482314690 0.222181940 N2 N 1.293801140 0.449818180 0.475366490 N3 N 1.376351970 0.945967270 0.408143670 N4 N 1.107504350 0.464380220 0.103885020 N5 N 0.925936950 0.961571560 0.016468730 N6 N 0.836931320 0.487365900 0.091792210 N7 N 0.975808060 0.947379890 0.383988130 N8 N 1.175645970 0.472530310 0.479869170 N9 N 0.865846590 0.460394110 0.213968370 N10 N 1.026846290 1.170739130 0.360449370 N11 N 0.969745920 1.181203630 0.098467310 N12 N 1.286374360 1.170745650 0.356451790 H1 H 0.919395000 0.375868870 0.117356230 H2 H 1.014831910 0.789289470 0.049951050 H3 H 1.007459840 0.430341320 0.108802390 H4 H 1.346043930 0.889080170 0.322861220 H5 H 1.302356610 0.689038980 0.279213460 H6 H 1.267020650 0.420054610 0.369868010 H7 H 1.349077820 0.773205370 0.453407320 H8 H 1.238268170 0.369367390 0.271798510 H9 H 1.328358570 0.627735160 0.505096070 H10 H 1.107943060 0.364591630 0.401925200 H11 H 0.838782850 0.639452610 0.215139840 H12 H 1.117548060 0.682292930 0.461387150 H13 H 0.910395680 0.779723430 0.299932890 H14 H 0.852700050 0.698096290 0.060225230 H15 H 0.855621160 0.901148240 0.028875960 H16 H 1.103881190 0.644523930 0.078446460 H17 H 0.991920930 0.422678850 0.313530510 H18 H 1.075526910 0.884393070 0.455249740 H19 H 0.965641000 1.173616990 0.189215070 H20 H 1.171808490 1.170292380 0.243391380 H21 H 1.145319350 1.164377800 0.382586010 H22 H 0.947835820 1.166881260 0.265016670 H23 H 1.073306170 1.171655320 0.134736710 H24 H 1.261648170 1.158758290 0.415387310 H25 H 1.210332220 0.307118280 0.183127200 H26 H 1.271764140 0.363029160 0.174469410 H27 H 1.188223670 0.522997380 0.101258320 H28 H 1.156323980 0.371099560 0.075475460 H29 H 1.314426950 0.504921590 0.559428030 H30 H 1.337328120 0.352074340 0.556344440 H31 H 1.212191210 0.295828740 0.479534210 H32 H 1.236349880 0.348234040 0.551680920 H33 H 1.386735320 1.075168160 0.356653320 H34 H 1.453733830 1.074663280 0.438845030 H35 H 1.371377270 1.158242840 0.453576670 H36 H 1.383187760 1.255413980 0.409135410 H37 H 0.849264780 1.089330860 -0.002321600 H38 H 0.871784160 1.093941420 -0.052154170 H39 H 0.989276400 1.175249390 0.033579720 H40 H 0.919605600 1.271123910 0.014378260 H41 H 0.757020230 0.366920840 0.064028310 H42 H 0.841557880 0.309535770 0.125974540 H43 H 0.765779880 0.521704090 0.134223410 H44 H 0.771441920 0.367957170 0.158494080 H45 H 1.044804140 1.071406430 0.458150610 H46 H 0.955326650 1.075664920 0.425788610 H47 H 0.922091260 1.164135430 0.327964900 H48 H 0.982149980 1.256449290 0.394608230 C1 C 1.281925800 0.545342800 0.318681280 C2 C 1.283992880 0.510519000 0.368216940 C3 C 1.308174910 0.591901040 0.417359380 C4 C 1.330198260 0.708440650 0.416137520 C5 C 1.328455190 0.745049600 0.366487090 C6 C 1.304336250 0.663334920 0.318164930 C7 C 1.256317980 0.458104170 0.267712020 C8 C 1.310593870 0.555928370 0.470062020 C9 C 1.351579400 0.868370080 0.364719490 C10 C 1.018125260 0.605223380 0.080284310 C11 C 0.990623720 0.722627320 0.060161870 C12 C 0.930736380 0.757682090 0.052603340 C13 C 0.898918130 0.673574980 0.065544640 C14 C 0.925991510 0.554678740 0.085877300 C15 C 0.985351570 0.521417910 0.093120040 C16 C 1.081073820 0.570958960 0.087865890 C17 C 0.901201560 0.881840170 0.031306020 C18 C 0.892662050 0.464897530 0.099702050 C19 C 1.014569950 0.744850830 0.383356550 C20 C 1.068696170 0.659900920 0.416221130 C21 C 1.061339640 0.542866650 0.391623390 C22 C 0.999084720 0.512285100 0.333706110 C23 C 0.943924950 0.596942470 0.299922420 C24 C 0.952058220 0.712491250 0.324958180 C25 C 1.023781350 0.867077530 0.410265750 C26 C 1.118376560 0.452234440 0.426068890 C27 C 0.877764880 0.565380000 0.238530050 C28 C 1.050660870 1.168963290 0.288132050 C29 C 1.021838960 1.171755480 0.225819710 C30 C 1.064968130 1.172245270 0.208838980 C31 C 1.137232180 1.169950390 0.255112780 C32 C 1.167173640 1.167133020 0.318229830 C33 C 1.123711350 1.166556090 0.334259700 C34 C 1.004179520 1.168643710 0.304649730 C35 C 1.034994550 1.175015180 0.142968260 C36 C 1.243669320 1.165030800 0.367602750 C37 C 1.228847010 0.389639310 0.174552140 C38 C 1.169580150 0.440805790 0.109920800 C39 C 1.298235130 0.424337970 0.529243260 C40 C 1.228210550 0.376676870 0.509525420 C41 C 1.397290200 1.064909620 0.401462900 C42 C 1.360652720 1.168358050 0.408687620 C43 C 0.892710210 1.080973020 -0.003893970 C44 C 0.945963010 1.183335120 0.035346920 C45 C 0.808656610 0.392231210 0.106957910 C46 C 0.798856090 0.439216180 0.153311680 C47 C 0.990652660 1.064797540 0.414629930 C48 C 0.976350460 1.170341920 0.371354630 #END data_-174.549_CC1_alpha_19_837 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 30.0649 _cell_length_b 17.2449 _cell_length_c 10.9436 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.652315710 0.759158750 0.778180300 N2 N 0.711496100 0.558864920 0.307058140 N3 N 0.714722240 0.932842000 0.284658040 N4 N 0.710048920 0.741220690 0.999620900 N5 N 0.891836240 0.940339980 0.996853820 N6 N 0.899881880 0.566292820 0.996375230 N7 N 0.987837090 0.662172060 0.302116630 N8 N 0.800136760 0.480884910 0.282928870 N9 N 0.919277740 0.471241670 0.773323220 N10 N 0.981975910 0.835013340 0.280155060 N11 N 0.928756230 1.017794820 0.773758920 N12 N 0.798034900 1.027288540 0.306122820 H1 H 0.831926380 0.547049510 0.988546190 H2 H 0.811736470 0.887588940 0.993544320 H3 H 0.776303540 0.646600750 0.993909100 H4 H 0.695225120 0.952492620 0.463563120 H5 H 0.675536130 0.853256030 0.607144960 H6 H 0.686858840 0.612064690 0.516297700 H7 H 0.720505240 0.785428330 0.250769780 H8 H 0.662693230 0.646753010 0.717804060 H9 H 0.728727130 0.651593490 0.196435460 H10 H 0.800782690 0.440663480 0.461292030 H11 H 0.969660350 0.543567490 0.712595270 H12 H 0.870504480 0.562989380 0.247887920 H13 H 0.974337780 0.597706090 0.511195980 H14 H 0.913722920 0.713607340 0.991264470 H15 H 0.935350770 0.847398790 0.987256350 H16 H 0.734469090 0.853410010 0.991086970 H17 H 0.860283930 0.460236480 0.603767300 H18 H 0.932728990 0.642502140 0.192798850 H19 H 0.963300860 0.935036420 0.602345180 H20 H 0.837440050 1.038125410 0.514361830 H21 H 0.905613850 0.899457710 0.248202730 H22 H 1.002196000 0.855235600 0.458274100 H23 H 0.867464240 1.057918140 0.714736940 H24 H 0.834762130 0.953814960 0.195472440 H25 H 0.639370860 0.668177080 0.905050790 H26 H 0.602685900 0.749174080 0.908277350 H27 H 0.662460340 0.832624620 0.991822090 H28 H 0.649288350 0.752047810 1.086864580 H29 H 0.737049750 0.532259540 0.130367490 H30 H 0.693426610 0.472115870 0.186175770 H31 H 0.743798120 0.415986680 0.341982110 H32 H 0.762072940 0.400507810 0.189176080 H33 H 0.711030190 1.050536100 0.343023740 H34 H 0.693692460 1.030367540 0.190753420 H35 H 0.771390120 1.001516600 0.130360740 H36 H 0.763723340 1.097722470 0.185468890 H37 H 0.960989070 0.966586200 0.987001290 H38 H 0.927846550 1.027015130 1.082420730 H39 H 0.890421180 1.083140390 0.901092520 H40 H 0.948994430 1.098265410 0.902595090 H41 H 0.925182390 0.468757200 1.081877400 H42 H 0.878332360 0.448729330 0.987529810 H43 H 0.971258830 0.496876100 0.899367510 H44 H 0.949539940 0.400857970 0.901937990 H45 H 0.987686740 0.714851080 0.125992220 H46 H 1.039582200 0.678967040 0.180208580 H47 H 1.042693320 0.782467840 0.336958940 H48 H 1.040618270 0.818451490 0.184601200 C1 C 0.679421750 0.730764530 0.575638410 C2 C 0.689949770 0.672788810 0.492069270 C3 C 0.704855580 0.691600580 0.374096180 C4 C 0.709054390 0.769187170 0.341164770 C5 C 0.698565180 0.828421900 0.424412200 C6 C 0.683855550 0.808797860 0.540926380 C7 C 0.663843270 0.709399290 0.698854430 C8 C 0.716088300 0.630637920 0.284859220 C9 C 0.702962820 0.910788050 0.390459510 C10 C 0.788648970 0.769032140 0.993935060 C11 C 0.820954440 0.826807960 0.993373730 C12 C 0.866373470 0.807735250 0.992521560 C13 C 0.878921430 0.730071410 0.992104630 C14 C 0.846735650 0.671033100 0.992705280 C15 C 0.801882510 0.690917640 0.993557210 C16 C 0.741222300 0.790724610 0.994709580 C17 C 0.900848400 0.868520860 0.991929070 C18 C 0.859687160 0.588583680 0.992285230 C19 C 0.925371120 0.585720040 0.370054240 C20 C 0.884578890 0.553536330 0.337876580 C21 C 0.860601280 0.507945000 0.421370240 C22 C 0.878053150 0.495136010 0.537382110 C23 C 0.919187700 0.527183380 0.571336680 C24 C 0.942521700 0.572202560 0.487529680 C25 C 0.949781040 0.633427260 0.280631110 C26 C 0.817355270 0.473607680 0.388170620 C27 C 0.937953600 0.513925830 0.694027550 C28 C 0.938650920 0.911856320 0.420677490 C29 C 0.936761590 0.944393460 0.536909020 C30 C 0.900350390 0.990234280 0.572268980 C31 C 0.865952040 1.002982410 0.489615600 C32 C 0.867342140 0.970574770 0.371932370 C33 C 0.903627080 0.925240740 0.338394580 C34 C 0.977280410 0.864050510 0.385912440 C35 C 0.897974280 1.024894860 0.695230280 C36 C 0.831127450 0.983913870 0.283591010 C37 C 0.637489670 0.731683950 0.896680690 C38 C 0.664520710 0.769122100 0.999911860 C39 C 0.723550740 0.503838050 0.212403100 C40 C 0.757393780 0.444581740 0.260220850 C41 C 0.718115840 1.015448180 0.261328940 C42 C 0.764370140 1.036472980 0.212240830 C43 C 0.928425170 0.995186280 0.995716460 C44 C 0.922916020 1.054332270 0.892100090 C45 C 0.908841610 0.483621940 0.995439550 C46 C 0.940688450 0.462158770 0.891267540 C47 C 1.008811400 0.708363240 0.207473590 C48 C 1.021375830 0.788934510 0.255862710 #END data_-174.509_CC1_alpha_14_3333 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 10.8869 _cell_length_b 21.1778 _cell_length_c 31.3811 _cell_angle_alpha 90.0 _cell_angle_beta 53.4611 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.332605680 0.619396900 1.019575470 N2 N 0.995241830 0.499146260 0.922978480 N3 N 0.794019380 0.553386190 0.770066980 N4 N 0.281255160 0.750266230 1.063573330 N5 N 0.569938840 0.975216830 0.890872290 N6 N 0.816286560 0.925641610 1.030976630 N7 N 1.556191560 0.809921230 0.737225120 N8 N 1.262394320 0.574284180 0.899462990 N9 N 1.110811510 0.859427460 0.989833370 N10 N 1.456758560 0.823343960 0.666870130 N11 N 0.798691940 0.954552520 0.773941840 N12 N 0.904695640 0.664340510 0.696588070 H1 H 0.682419390 0.847244440 1.071530380 H2 H 0.425343670 0.880060510 0.952082470 H3 H 0.492405390 0.804782130 1.063769740 H4 H 0.583429760 0.593487920 0.826978900 H5 H 0.475427390 0.603490040 0.919179720 H6 H 0.726422320 0.548769840 0.978828830 H7 H 0.926141210 0.525731830 0.813686930 H8 H 0.476634270 0.593521070 1.039233890 H9 H 1.073161160 0.496176190 0.844581410 H10 H 1.133916580 0.626519910 0.968809780 H11 H 1.232293900 0.905006930 0.917145690 H12 H 1.400489110 0.651134800 0.820357530 H13 H 1.384173740 0.853176570 0.832649620 H14 H 0.761992600 0.961690430 0.965303490 H15 H 0.732442670 1.004348290 0.901119830 H16 H 0.275046160 0.791099870 1.004899450 H17 H 1.132046470 0.739523880 0.973423790 H18 H 1.539262380 0.712355500 0.740420260 H19 H 1.074984200 0.923220830 0.735815140 H20 H 0.806148670 0.775743720 0.735039730 H21 H 1.273940900 0.741103880 0.672172330 H22 H 1.335555280 0.905871860 0.702574860 H23 H 0.687919960 0.875929100 0.772545760 H24 H 1.127614350 0.656476060 0.672183310 H25 H 0.249164730 0.632498350 1.099991720 H26 H 0.114767450 0.606773190 1.088854980 H27 H 0.125615240 0.710891310 1.050766180 H28 H 0.062883210 0.715052480 1.117619840 H29 H 1.221731400 0.465177570 0.866260860 H30 H 1.112242550 0.427143560 0.929219250 H31 H 1.124481960 0.522927690 0.971885130 H32 H 1.307192000 0.490618000 0.921924340 H33 H 0.663499760 0.586600750 0.744263460 H34 H 0.768752680 0.515546500 0.714879970 H35 H 1.012833990 0.574825230 0.667098300 H36 H 0.889314660 0.599387220 0.650680640 H37 H 0.717533200 1.050256410 0.841620490 H38 H 0.523787140 1.055006230 0.864566200 H39 H 0.562675510 0.964836310 0.807390480 H40 H 0.683492520 1.030483380 0.771407610 H41 H 0.858410330 0.965337430 1.081385570 H42 H 0.847253930 0.881421940 1.084949990 H43 H 1.102613070 0.959984410 0.991046500 H44 H 1.110189700 0.922625180 1.040253650 H45 H 1.676252150 0.760875520 0.663488170 H46 H 1.767533190 0.828523250 0.666696740 H47 H 1.575731090 0.898704820 0.672690250 H48 H 1.681070200 0.852703930 0.613621860 C1 C 0.586048580 0.578440230 0.954889280 C2 C 0.717333390 0.553658880 0.946407460 C3 C 0.841438120 0.534342830 0.895539260 C4 C 0.832094890 0.540217270 0.853384830 C5 C 0.700408550 0.565131400 0.861262490 C6 C 0.578501770 0.584059130 0.911898970 C7 C 0.457451860 0.598337210 1.008686750 C8 C 0.981030210 0.508017420 0.886122080 C9 C 0.689483380 0.571629940 0.816848330 C10 C 0.445470860 0.837029660 1.010046970 C11 C 0.483191570 0.880457880 0.970688230 C12 C 0.597388400 0.925928560 0.954068820 C13 C 0.673202220 0.927197110 0.977380200 C14 C 0.636485010 0.883714060 1.017175910 C15 C 0.523062620 0.838976130 1.033186110 C16 C 0.325243620 0.789787420 1.026679840 C17 C 0.638166710 0.972140270 0.912404980 C18 C 0.716122070 0.884671680 1.042123660 C19 C 1.403887460 0.753079170 0.820007340 C20 C 1.359891640 0.693914920 0.843976510 C21 C 1.261615130 0.688176180 0.899457680 C22 C 1.208103680 0.742488290 0.930509000 C23 C 1.251411630 0.802574130 0.906953130 C24 C 1.348864920 0.807432370 0.851934010 C25 C 1.506978060 0.757688880 0.761683020 C26 C 1.214314380 0.625715250 0.925230110 C27 C 1.195336950 0.860389580 0.939518990 C28 C 1.191129500 0.834333750 0.702489420 C29 C 1.066433240 0.875013060 0.726198890 C30 C 0.926247210 0.854535980 0.738251780 C31 C 0.912915620 0.792848570 0.726204260 C32 C 1.037670530 0.751183690 0.702264830 C33 C 1.175687020 0.772194350 0.690635390 C34 C 1.336971500 0.857077480 0.690217200 C35 C 0.793338920 0.897203070 0.763438660 C36 C 1.024831110 0.685797430 0.689211030 C37 C 0.213501340 0.637624900 1.073907650 C38 C 0.161920470 0.705866770 1.076669850 C39 C 1.137751480 0.472868120 0.909194680 C40 C 1.208335290 0.515456600 0.928917090 C41 C 0.771498520 0.562287030 0.729309950 C42 C 0.904902180 0.599248980 0.682124560 C43 C 0.619547530 1.022597320 0.850232380 C44 C 0.660873160 0.992299230 0.798810820 C45 C 0.887554600 0.922117100 1.057938620 C46 C 1.062233250 0.919189270 1.017964360 C47 C 1.657022030 0.808920270 0.679696230 C48 C 1.594208300 0.850574790 0.656708020 #END data_-174.380_CC1_alpha_9_2616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 +x,-y,1/2+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.8568 _cell_length_b 29.2999 _cell_length_c 20.8245 _cell_angle_alpha 90.0 _cell_angle_beta 59.1255 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.231458660 0.476700660 -0.020192250 N2 N -0.145475110 0.460629790 0.339778750 N3 N 0.521748510 0.401468640 0.162895390 N4 N 0.273474240 0.571593780 -0.081738020 N5 N 0.766782860 0.689651700 -0.073162090 N6 N 0.104878900 0.753441920 0.121305770 N7 N 0.248277260 0.670481180 0.454150650 N8 N -0.220672950 0.540401280 0.443433070 N9 N -0.080528080 0.738794110 0.286717510 N10 N 0.549480290 0.634759810 0.373530500 N11 N 0.902734760 0.662949380 0.015317810 N12 N 0.756627220 0.459683640 0.154433650 H1 H 0.017819850 0.699064070 0.094346930 H2 H 0.611277360 0.631358370 -0.092514400 H3 H 0.154064940 0.639276450 0.008299930 H4 H 0.566414710 0.418652120 0.056540760 H5 H 0.393818210 0.446741880 0.027032790 H6 H -0.040668840 0.474594300 0.198994950 H7 H 0.258279870 0.421935140 0.257064150 H8 H 0.030384940 0.490216670 0.071533490 H9 H 0.018125260 0.438187010 0.355497690 H10 H -0.267693170 0.583167550 0.379640810 H11 H 0.078626290 0.756761080 0.308836140 H12 H -0.025371450 0.578459230 0.460308710 H13 H 0.151403080 0.711570530 0.379665120 H14 H 0.377763310 0.741199460 0.057345230 H15 H 0.632565230 0.737638420 0.004342730 H16 H 0.491204840 0.572716280 -0.119992900 H17 H -0.168113700 0.657794130 0.337578710 H18 H 0.156382310 0.606179520 0.483157180 H19 H 0.757827760 0.669289380 0.159035170 H20 H 0.834303260 0.532465670 0.073670510 H21 H 0.602190550 0.555789860 0.310618860 H22 H 0.625234740 0.684275410 0.290880880 H23 H 0.919773120 0.594590590 -0.013480470 H24 H 0.638241830 0.478682130 0.265942960 H25 H 0.076449000 0.505678020 -0.041948650 H26 H 0.193657610 0.463834080 -0.106321810 H27 H 0.399480090 0.516982080 -0.152640990 H28 H 0.258539540 0.537741940 -0.164715280 H29 H -0.197657490 0.449927330 0.452208440 H30 H -0.330592900 0.434644080 0.430271780 H31 H -0.371316850 0.516072470 0.414803830 H32 H -0.405904250 0.502526330 0.505946890 H33 H 0.737070980 0.392219890 0.073420350 H34 H 0.667125890 0.350288610 0.145504120 H35 H 0.666402700 0.406224790 0.234955830 H36 H 0.839888940 0.396347860 0.155544800 H37 H 0.864846630 0.740362820 -0.040656620 H38 H 0.960584840 0.723221950 -0.136206900 H39 H 1.007658320 0.647251300 -0.100939170 H40 H 1.079372740 0.693284340 -0.074475630 H41 H -0.038417250 0.806427120 0.145225160 H42 H -0.122636760 0.751982010 0.172228260 H43 H 0.021922380 0.803000440 0.244901340 H44 H -0.165691330 0.800410830 0.279398900 H45 H 0.318225210 0.626666290 0.510866630 H46 H 0.300963130 0.685696150 0.534207060 H47 H 0.509520250 0.704101180 0.409330340 H48 H 0.551432140 0.666071630 0.462091840 C1 C 0.173737290 0.462316790 0.106320930 C2 C 0.066814230 0.462928920 0.181561260 C3 C 0.095649810 0.448412900 0.236820590 C4 C 0.232900200 0.433313400 0.215630380 C5 C 0.342057160 0.432475210 0.139927930 C6 C 0.311721250 0.446981470 0.085888260 C7 C 0.140545520 0.477732560 0.049469590 C8 C -0.016844380 0.448914150 0.316679630 C9 C 0.487854440 0.416600220 0.116919230 C10 C 0.382078480 0.630657170 -0.046381690 C11 C 0.509718250 0.648194000 -0.056165400 C12 C 0.510049630 0.688198390 -0.019087940 C13 C 0.380838450 0.710301380 0.027909570 C14 C 0.251040500 0.693064040 0.038385290 C15 C 0.252588730 0.653399440 0.001233310 C16 C 0.384889460 0.588589050 -0.085943310 C17 C 0.644708050 0.707047480 -0.029091050 C18 C 0.113589670 0.716230350 0.088048200 C19 C 0.073557240 0.644692840 0.423517760 C20 C -0.019292260 0.609653150 0.430810590 C21 C -0.107541540 0.613855410 0.400063820 C22 C -0.101341760 0.653597270 0.361938590 C23 C -0.008233440 0.689298030 0.354076110 C24 C 0.078462430 0.684592090 0.384878420 C25 C 0.165105090 0.639321820 0.456260670 C26 C -0.206240350 0.576926100 0.407472500 C27 C -0.000925910 0.731537360 0.313793580 C28 C 0.672942100 0.615875390 0.242230420 C29 C 0.745454040 0.632851740 0.169529890 C30 C 0.804471160 0.603116120 0.107894180 C31 C 0.789835210 0.556230160 0.120158480 C32 C 0.716977360 0.538530860 0.193184650 C33 C 0.659017690 0.568453850 0.253624820 C34 C 0.612182440 0.647851870 0.305898740 C35 C 0.881322570 0.620729150 0.030638520 C36 C 0.701241420 0.488914040 0.206765600 C37 C 0.187285620 0.492715540 -0.071266240 C38 C 0.288749170 0.530034160 -0.123086140 C39 C -0.247483670 0.459800250 0.419688440 C40 C -0.321069900 0.506307730 0.447163350 C41 C 0.668659810 0.386882070 0.134132110 C42 C 0.734654120 0.411674100 0.174261930 C43 C 0.892367030 0.711034270 -0.078641340 C44 C 0.979676170 0.676498980 -0.062758720 C45 C -0.036070390 0.773263540 0.168951140 C46 C -0.064403370 0.781603450 0.248143500 C47 C 0.333796140 0.661468450 0.488092460 C48 C 0.493817510 0.669222000 0.431817980 #END data_-174.378_CC1_alpha_2_7203 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.9292 _cell_length_b 21.3485 _cell_length_c 19.4641 _cell_angle_alpha 71.1924 _cell_angle_beta 47.6544 _cell_angle_gamma 59.5357 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.802557140 0.937631000 0.031964530 N2 N 1.227482890 0.788260850 0.202490140 N3 N 1.114189720 0.589815800 0.076177910 N4 N 0.983102100 1.011190110 -0.149040680 N5 N 1.637759090 0.799170420 -0.514690800 N6 N 1.801736510 0.980396770 -0.397202410 N7 N 2.293092510 0.564977650 -0.283504710 N8 N 1.614125310 0.761821080 0.094801750 N9 N 1.968646620 0.915079980 -0.302284310 N10 N 2.214367730 0.472528790 -0.324989700 N11 N 1.813696890 0.637124620 -0.508582060 N12 N 1.407369840 0.501328790 -0.102040310 H1 H 1.539796420 1.028148530 -0.276048190 H2 H 1.338113620 0.873112580 -0.363879670 H3 H 1.281799480 1.015099870 -0.222026910 H4 H 0.984560410 0.672819300 0.026226440 H5 H 0.904953570 0.799220180 0.032857150 H6 H 1.057919430 0.871407080 0.136531330 H7 H 1.197703340 0.644409220 0.132333500 H8 H 0.898704720 0.959993840 0.079498390 H9 H 1.291294410 0.681502290 0.188334340 H10 H 1.585967650 0.862052040 0.033007840 H11 H 2.159141570 0.820687240 -0.384468320 H12 H 1.874315700 0.661897700 -0.034251360 H13 H 2.209399440 0.699847100 -0.326579890 H14 H 1.806245930 0.896190540 -0.469077150 H15 H 1.846260870 0.814442430 -0.549435560 H16 H 1.042991550 0.936447590 -0.224535950 H17 H 1.780217070 0.880158120 -0.130871570 H18 H 2.108029130 0.559204860 -0.140676390 H19 H 2.023618190 0.579717230 -0.464376580 H20 H 1.508091090 0.565832290 -0.257566070 H21 H 1.895524210 0.472840300 -0.209158340 H22 H 2.242943360 0.530520100 -0.439780360 H23 H 1.570268340 0.628076870 -0.397573520 H24 H 1.607415930 0.465408980 -0.090113400 H25 H 0.751112990 1.048229820 0.031689200 H26 H 0.575628780 1.031840010 0.062098200 H27 H 0.763293180 0.991324340 -0.099803470 H28 H 0.715290660 1.082497890 -0.089994600 H29 H 1.383130870 0.706006720 0.244031600 H30 H 1.216507180 0.787958700 0.312972150 H31 H 1.397709540 0.855411030 0.184840230 H32 H 1.514429330 0.782870650 0.224396300 H33 H 1.043315520 0.559807010 0.016706420 H34 H 1.019694940 0.511698860 0.115928370 H35 H 1.354564550 0.451110120 0.024207310 H36 H 1.276249680 0.432775750 -0.019902830 H37 H 1.906452310 0.739205870 -0.632834280 H38 H 1.729116680 0.772544350 -0.639691380 H39 H 1.605910320 0.685618670 -0.522037360 H40 H 1.833521350 0.642817970 -0.623756010 H41 H 1.915362130 1.052101740 -0.440413350 H42 H 1.759551060 1.048203450 -0.317243800 H43 H 2.134941120 0.927356810 -0.449088830 H44 H 2.081614780 0.989689620 -0.381152310 H45 H 2.318270760 0.459246710 -0.227804460 H46 H 2.523985390 0.469777020 -0.322906250 H47 H 2.460443300 0.487116680 -0.429796350 H48 H 2.477854530 0.401623730 -0.375087450 C1 C 0.971527440 0.843635800 0.082426520 C2 C 1.054933210 0.828306230 0.120453510 C3 C 1.137380110 0.756484720 0.138960830 C4 C 1.135055970 0.700369730 0.118837990 C5 C 1.051442100 0.714902800 0.080443290 C6 C 0.970430210 0.786349510 0.062509880 C7 C 0.885980900 0.919511230 0.063712410 C8 C 1.226072430 0.739650280 0.179252540 C9 C 1.048482870 0.655822830 0.058756430 C10 C 1.287826590 0.946530950 -0.284930330 C11 C 1.396293400 0.897664840 -0.357689540 C12 C 1.584149810 0.878912250 -0.424977060 C13 C 1.661605450 0.909722140 -0.418242980 C14 C 1.554050390 0.959161650 -0.345255750 C15 C 1.368162110 0.977162350 -0.279176930 C16 C 1.091069410 0.965175050 -0.215239820 C17 C 1.700205630 0.827201070 -0.502321670 C18 C 1.634800680 0.992107050 -0.337511520 C19 C 2.054103970 0.672098630 -0.183137840 C20 C 1.911055210 0.698628870 -0.091698040 C21 C 1.810589050 0.773782840 -0.071573620 C22 C 1.855413350 0.821871120 -0.144282930 C23 C 1.999426380 0.796001580 -0.236979960 C24 C 2.097609280 0.721386080 -0.255720680 C25 C 2.157039350 0.592946090 -0.202221890 C26 C 1.658782150 0.802430190 0.025059510 C27 C 2.047961530 0.846524650 -0.314481950 C28 C 1.979332530 0.524314790 -0.339820570 C29 C 1.931079090 0.561775900 -0.396798110 C30 C 1.760984040 0.577253790 -0.368045580 C31 C 1.640278810 0.554666560 -0.281576920 C32 C 1.686863500 0.516791380 -0.223219400 C33 C 1.855818280 0.501961710 -0.252705940 C34 C 2.158806520 0.508723550 -0.371765860 C35 C 1.708349000 0.616996120 -0.427788300 C36 C 1.560146890 0.492454380 -0.131601460 C37 C 0.723347950 1.013958400 0.016126940 C38 C 0.791841020 1.025356980 -0.084418330 C39 C 1.318721580 0.765516440 0.241638360 C40 C 1.462373570 0.795879480 0.186899860 C41 C 1.104471870 0.536032170 0.051596650 C42 C 1.293669470 0.474993930 -0.010822140 C43 C 1.764465860 0.748875260 -0.593193760 C44 C 1.747764810 0.675970050 -0.561376150 C45 C 1.866793890 1.015669090 -0.382635070 C46 C 2.027440920 0.959755410 -0.383578960 C47 C 2.384190950 0.486330370 -0.294252050 C48 C 2.393665510 0.460335910 -0.363187390 #END data_-174.220_CC1_alpha_15_10308 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 47.6891 _cell_length_b 10.9074 _cell_length_c 30.2982 _cell_angle_alpha 90.0 _cell_angle_beta 46.7537 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.332332470 0.154344400 0.421128620 N2 N 0.240195640 0.192908180 0.705014600 N3 N 0.239213670 -0.313952470 0.596132520 N4 N 0.417981460 0.182364590 0.335002700 N5 N 0.510886070 -0.299969250 0.297168240 N6 N 0.511721990 0.185917520 0.417884850 N7 N 0.379576560 -0.276334950 0.711485740 N8 N 0.278218170 0.182173300 0.752708480 N9 N 0.463736240 0.214789620 0.551199470 N10 N 0.372436750 -0.505637320 0.665396200 N11 N 0.473188810 -0.520681860 0.377789230 N12 N 0.287628090 -0.531703890 0.567546420 H1 H 0.475186360 0.290149980 0.418395710 H2 H 0.469083730 -0.135303190 0.304707150 H3 H 0.449248830 0.226570410 0.376706690 H4 H 0.275238160 -0.257406710 0.506739070 H5 H 0.301148910 -0.054785310 0.471168060 H6 H 0.281651820 0.221193940 0.590569720 H7 H 0.232251710 -0.136749670 0.659221580 H8 H 0.321216190 0.270884750 0.485577620 H9 H 0.221410910 0.012768540 0.727503180 H10 H 0.323795280 0.293773900 0.685387170 H11 H 0.474302990 0.038538280 0.562219380 H12 H 0.305540470 -0.022445790 0.751741800 H13 H 0.425647000 -0.105505050 0.636179140 H14 H 0.518642630 -0.027555140 0.375017730 H15 H 0.529671470 -0.232061070 0.337020910 H16 H 0.429086400 0.001644400 0.306314970 H17 H 0.390469180 0.243816710 0.623051910 H18 H 0.323598260 -0.220525050 0.759525550 H19 H 0.446165570 -0.509126260 0.485987050 H20 H 0.360871400 -0.524253670 0.475704360 H21 H 0.326179640 -0.510233900 0.648910170 H22 H 0.428355680 -0.497640500 0.581524720 H23 H 0.427434130 -0.520049400 0.383277360 H24 H 0.277315670 -0.514939470 0.645735330 H25 H 0.357452370 0.332420960 0.391349540 H26 H 0.340394040 0.270057550 0.359096650 H27 H 0.392676420 0.115607480 0.302918890 H28 H 0.409633580 0.269626320 0.284107470 H29 H 0.207742880 0.139063970 0.796448040 H30 H 0.199439350 0.289453260 0.784663010 H31 H 0.264272400 0.355155000 0.739268330 H32 H 0.234334560 0.303187730 0.815422750 H33 H 0.253241890 -0.446167400 0.531800450 H34 H 0.205387680 -0.449123740 0.604413230 H35 H 0.229015510 -0.523877200 0.651263690 H36 H 0.240021850 -0.623938870 0.594722050 H37 H 0.543566660 -0.420770710 0.302538260 H38 H 0.551691230 -0.429583270 0.235849620 H39 H 0.486884110 -0.519225740 0.294472520 H40 H 0.517022670 -0.608868040 0.296858850 H41 H 0.545560760 0.313208330 0.413963160 H42 H 0.497582730 0.364567940 0.456494400 H43 H 0.522457250 0.160357760 0.493308560 H44 H 0.511329160 0.314440670 0.519880530 H45 H 0.334925940 -0.404295510 0.773889370 H46 H 0.374734540 -0.400892140 0.767944040 H47 H 0.417230550 -0.489855360 0.664794510 H48 H 0.377541590 -0.585516970 0.721575840 C1 C 0.294043200 0.092451000 0.524973330 C2 C 0.277528330 0.129001080 0.582500380 C3 C 0.255073950 0.047161540 0.631581300 C4 C 0.249426890 -0.071585120 0.622193410 C5 C 0.265889640 -0.109956580 0.564414380 C6 C 0.288063640 -0.027758620 0.516275610 C7 C 0.317476030 0.180215780 0.474258090 C8 C 0.237442150 0.084949270 0.692706960 C9 C 0.260121900 -0.235613130 0.553986860 C10 C 0.456518760 0.049563110 0.339271080 C11 C 0.473197330 -0.065846410 0.325430550 C12 C 0.495795660 -0.095208840 0.338022050 C13 C 0.501390310 -0.007446230 0.364694890 C14 C 0.484771830 0.109506090 0.378936910 C15 C 0.462466440 0.137115400 0.366162580 C16 C 0.432906830 0.077830810 0.325607670 C17 C 0.513588710 -0.217213400 0.323526930 C18 C 0.490530000 0.203126400 0.407193360 C19 C 0.364705840 -0.077767290 0.696911470 C20 C 0.335579980 0.003041810 0.716168120 C21 C 0.344410670 0.119805680 0.689927620 C22 C 0.382781580 0.154317340 0.644171980 C23 C 0.412533590 0.073867760 0.624205510 C24 C 0.403292490 -0.041471440 0.650682940 C25 C 0.354596010 -0.199816250 0.725202500 C26 C 0.313764490 0.206066720 0.710001040 C27 C 0.453272430 0.109613390 0.575765080 C28 C 0.387074300 -0.509077390 0.571802660 C29 C 0.416095010 -0.511437690 0.508865400 C30 C 0.407095160 -0.516898480 0.473415770 C31 C 0.368677090 -0.520000720 0.501899080 C32 C 0.339033920 -0.517695400 0.565380890 C33 C 0.348439810 -0.512151590 0.599831880 C34 C 0.397331950 -0.503470360 0.607910820 C35 C 0.437607250 -0.519261230 0.406707140 C36 C 0.298248290 -0.521290950 0.595989970 C37 C 0.354889900 0.247743070 0.374586950 C38 C 0.395257920 0.199972330 0.319830370 C39 C 0.221644260 0.220051950 0.766793660 C40 C 0.250491470 0.273912220 0.768756900 C41 C 0.235655160 -0.435207010 0.580713330 C42 C 0.246681720 -0.534680490 0.602318290 C43 C 0.529559810 -0.416813620 0.285099230 C44 C 0.500783440 -0.522916340 0.312093400 C45 C 0.515327340 0.284437640 0.445906210 C46 C 0.504634570 0.240265950 0.503918150 C47 C 0.366382190 -0.393992220 0.742146460 C48 C 0.385775020 -0.499772280 0.696344920 #END data_-173.331_CC1_alpha_14_7811 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 25.885 _cell_length_b 18.7651 _cell_length_c 23.4886 _cell_angle_alpha 90.0 _cell_angle_beta 149.5382 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.060932790 0.592622870 0.344165720 N2 N -0.016553590 0.935228820 0.382889820 N3 N -0.240835550 0.780006250 0.380636790 N4 N 0.135214290 0.511183300 0.536539240 N5 N 0.336319850 0.485954910 0.977541820 N6 N 0.571824370 0.656381550 1.002071310 N7 N 0.406953280 0.986483730 1.055755650 N8 N 0.176560460 1.012535880 0.595004560 N9 N 0.577784620 0.815721180 0.999333460 N10 N 0.285954590 0.917946820 1.034070050 N11 N 0.270956810 0.574130270 1.015328220 N12 N -0.141948790 0.755792510 0.587943860 H1 H 0.460604740 0.645484880 0.834439330 H2 H 0.225273430 0.483647530 0.781716560 H3 H 0.305743030 0.579145150 0.698408340 H4 H -0.219040970 0.676176740 0.373955870 H5 H -0.140555220 0.642934390 0.360246840 H6 H -0.012188630 0.799638220 0.370191120 H7 H -0.156186740 0.864708570 0.388921520 H8 H 0.001040700 0.676313510 0.357109160 H9 H -0.083029480 0.954266380 0.398274130 H10 H 0.269073740 0.942701310 0.638225010 H11 H 0.600660290 0.830660830 1.107510930 H12 H 0.238562240 1.017291130 0.757815650 H13 H 0.500552820 0.907470400 1.071806600 H14 H 0.507015670 0.597728090 1.032761200 H15 H 0.464343700 0.547261650 1.082916140 H16 H 0.108537960 0.473580870 0.592762980 H17 H 0.416210410 0.884066050 0.816221740 H18 H 0.280167640 1.030303300 0.896138730 H19 H 0.315868000 0.707684170 1.061351390 H20 H -0.000113650 0.661686660 0.732098180 H21 H 0.101234720 0.878609950 0.839219460 H22 H 0.377043860 0.827911390 1.124269480 H23 H 0.116921860 0.564227810 0.851393860 H24 H -0.075678920 0.855941800 0.653181730 H25 H 0.018209240 0.566256040 0.342978170 H26 H -0.093129030 0.515790110 0.252985970 H27 H -0.005661340 0.457751990 0.417219110 H28 H 0.054863760 0.442363650 0.408002740 H29 H -0.022726800 1.043161300 0.404975810 H30 H -0.042778830 1.027522930 0.312022640 H31 H 0.138164800 0.993049720 0.471785760 H32 H 0.121632610 1.081706140 0.481438810 H33 H -0.294931190 0.697240830 0.383498970 H34 H -0.371186890 0.775481920 0.306300600 H35 H -0.240170770 0.844938370 0.482659500 H36 H -0.289772790 0.772032110 0.475342500 H37 H 0.438803370 0.502858520 1.143931900 H38 H 0.380801740 0.417300740 1.084118410 H39 H 0.212988460 0.468829330 0.950113870 H40 H 0.307731340 0.481465490 1.093412330 H41 H 0.706518780 0.666527800 1.084908840 H42 H 0.600155330 0.705957260 0.948929600 H43 H 0.701867370 0.759898210 1.155083480 H44 H 0.721464280 0.794135850 1.103872190 H45 H 0.308782830 1.049807470 1.014096620 H46 H 0.441942350 1.056952820 1.153901860 H47 H 0.445494470 0.934306890 1.196254200 H48 H 0.362824290 0.992707540 1.155590720 C1 C -0.073104570 0.714653050 0.364111720 C2 C -0.051885270 0.785483260 0.371353680 C3 C -0.081463940 0.840435000 0.380344490 C4 C -0.132492560 0.823410270 0.381984640 C5 C -0.154511010 0.752188700 0.374746630 C6 C -0.124658440 0.698388300 0.365909870 C7 C -0.041212290 0.658024370 0.354719180 C8 C -0.059381620 0.915642820 0.388042250 C9 C -0.208406920 0.733597270 0.376573770 C10 C 0.254982940 0.528578820 0.726957860 C11 C 0.277435040 0.514107980 0.805014630 C12 C 0.368377840 0.538688790 0.916076350 C13 C 0.436307760 0.577973050 0.947680760 C14 C 0.414828970 0.593030730 0.869942380 C15 C 0.324401660 0.568281330 0.760252830 C16 C 0.158924350 0.502173180 0.610936710 C17 C 0.392855480 0.523632410 0.999388070 C18 C 0.486302390 0.634597360 0.902596010 C19 C 0.367976520 0.965675040 0.919762860 C20 C 0.303025290 0.981935230 0.813078680 C21 C 0.319431310 0.952872340 0.774326270 C22 C 0.401685020 0.907332380 0.843885980 C23 C 0.467992730 0.890373700 0.951818110 C24 C 0.450673650 0.919626000 0.988932920 C25 C 0.348832800 0.996867010 0.958177140 C26 C 0.251048000 0.969756970 0.661438170 C27 C 0.555355430 0.842189030 1.026134550 C28 C 0.217386660 0.799271770 0.959546910 C29 C 0.238814050 0.726673570 0.981283970 C30 C 0.160948800 0.676173050 0.899834210 C31 C 0.061527780 0.699441580 0.796546010 C32 C 0.038594860 0.772526800 0.773252550 C33 C 0.116627830 0.821857430 0.854806940 C34 C 0.300546730 0.851121140 1.046581440 C35 C 0.182810470 0.599134410 0.921904280 C36 C -0.066528540 0.797714250 0.664206480 C37 C -0.025883510 0.541315800 0.335606630 C38 C 0.038638140 0.482890320 0.424963910 C39 C 0.001408460 1.010737490 0.391268700 C40 C 0.114200810 1.025293640 0.485789980 C41 C -0.292617730 0.755717030 0.382455240 C42 C -0.242220530 0.786452170 0.483908170 C43 C 0.367830690 0.474553130 1.065973610 C44 C 0.283857750 0.497340970 1.027842260 C45 C 0.636205230 0.696928790 1.024853130 C46 C 0.665533990 0.768921110 1.078964380 C47 C 0.380681180 1.019749620 1.084590440 C48 C 0.373415020 0.964117740 1.125378160 #END data_-173.273_CC1_alpha_14_978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.6783 _cell_length_b 19.3451 _cell_length_c 25.159 _cell_angle_alpha 90.0 _cell_angle_beta 35.7486 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.161350970 0.010295020 0.317211890 N2 N 0.287954090 -0.026087680 0.480483320 N3 N 0.614044630 0.142179810 0.106247310 N4 N -0.043877190 0.092548240 0.432264090 N5 N 0.013659730 0.424041790 0.403261560 N6 N -0.303331620 0.269530960 0.783654730 N7 N 0.209398150 0.389690490 0.635053110 N8 N 0.185732760 0.056881640 0.636464930 N9 N -0.238325500 0.240648760 0.853109530 N10 N 0.372715650 0.456933040 0.452951340 N11 N 0.212110080 0.494866710 0.317099060 N12 N 0.627158000 0.296825320 0.094204100 H1 H -0.272533650 0.169486010 0.737738540 H2 H 0.020701300 0.293174280 0.380274410 H3 H -0.159261430 0.139222090 0.587482290 H4 H 0.517038900 0.135061470 0.103276040 H5 H 0.345586550 0.073116810 0.211783180 H6 H 0.200856830 -0.023520600 0.445162780 H7 H 0.511127060 0.082841280 0.252038810 H8 H 0.103426310 -0.028947050 0.427234120 H9 H 0.432385070 0.031590560 0.382588420 H10 H 0.026829790 0.050278880 0.711931390 H11 H -0.166070110 0.336632080 0.816297020 H12 H 0.235994430 0.185458130 0.613605540 H13 H 0.017348170 0.355188980 0.727445240 H14 H -0.185136400 0.352877840 0.648722200 H15 H -0.083751220 0.440751180 0.534773490 H16 H 0.040933540 0.174358480 0.341585160 H17 H -0.092841420 0.146914580 0.775847780 H18 H 0.303091380 0.300815970 0.581804900 H19 H 0.241993340 0.494704690 0.398532530 H20 H 0.466372580 0.366462150 0.160845100 H21 H 0.495428940 0.381202500 0.311024980 H22 H 0.252548200 0.503260440 0.486415580 H23 H 0.324288460 0.427027140 0.208247190 H24 H 0.620912380 0.307201190 0.180262750 H25 H 0.004389680 -0.039927490 0.420541260 H26 H 0.092126390 -0.053127650 0.306086890 H27 H 0.066914300 0.068693740 0.295083330 H28 H -0.058927590 0.020925550 0.381623260 H29 H 0.373911220 -0.013795880 0.496487030 H30 H 0.311159670 -0.095620180 0.526518150 H31 H 0.124481700 -0.043900330 0.659972750 H32 H 0.207438250 -0.035069640 0.662726780 H33 H 0.673722720 0.192603810 -0.003184890 H34 H 0.774076710 0.151656860 -0.028968820 H35 H 0.744952310 0.239570110 0.060721890 H36 H 0.791384340 0.274983740 -0.031638080 H37 H 0.000364830 0.527764490 0.439869790 H38 H 0.004198310 0.515550320 0.367203560 H39 H 0.200862070 0.479708060 0.240891590 H40 H 0.176769170 0.564991610 0.280903390 H41 H -0.460088660 0.265288770 0.921239140 H42 H -0.382208150 0.188190270 0.878991200 H43 H -0.336846500 0.328933210 0.900744490 H44 H -0.405618890 0.257544450 0.976664440 H45 H 0.376836730 0.402591090 0.548065210 H46 H 0.277287730 0.459430650 0.642962430 H47 H 0.252064900 0.518385720 0.573219430 H48 H 0.390086080 0.522702560 0.505709050 C1 C 0.262973050 0.022384090 0.331413980 C2 C 0.266662750 0.006053270 0.382785700 C3 C 0.355917970 0.027530930 0.354984780 C4 C 0.441228680 0.065537610 0.275134850 C5 C 0.438792260 0.082458130 0.222481380 C6 C 0.349760820 0.060800290 0.250991460 C7 C 0.168322890 -0.000820620 0.362153300 C8 C 0.360652990 0.010497600 0.408889570 C9 C 0.528689270 0.122784130 0.137852810 C10 C -0.064536630 0.209866640 0.476962260 C11 C -0.035561290 0.278665280 0.449469500 C12 C -0.078557510 0.331070540 0.510813840 C13 C -0.150777260 0.313551490 0.599910140 C14 C -0.180907540 0.244357740 0.628781370 C15 C -0.137577710 0.193069710 0.567156940 C16 C -0.018075090 0.155923280 0.411112330 C17 C -0.048367710 0.404105240 0.482343690 C18 C -0.257368090 0.225265000 0.723026280 C19 C 0.136006470 0.276103490 0.666079790 C20 C 0.156504340 0.205345300 0.653734980 C21 C 0.074553610 0.157883620 0.693031140 C22 C -0.028021600 0.182318480 0.744737800 C23 C -0.050086270 0.253577930 0.757885090 C24 C 0.031998000 0.299905980 0.718496200 C25 C 0.223613850 0.324737040 0.623922870 C26 C 0.095462840 0.082825710 0.680338810 C27 C -0.158514000 0.279961770 0.812569930 C28 C 0.364873460 0.440927490 0.363181530 C29 C 0.311799910 0.459484910 0.351621510 C30 C 0.347501160 0.432974520 0.278739030 C31 C 0.436984590 0.387723880 0.217738830 C32 C 0.491487040 0.368470650 0.228419760 C33 C 0.455009840 0.395140970 0.301033900 C34 C 0.325763240 0.469577530 0.440214600 C35 C 0.291784610 0.452206370 0.265917750 C36 C 0.586553810 0.320717890 0.164022570 C37 C 0.064442010 -0.014872910 0.353828030 C38 C 0.006952810 0.043865070 0.361905230 C39 C 0.300940920 -0.039709580 0.528182740 C40 C 0.197345980 -0.017764560 0.628247850 C41 C 0.697313560 0.181879650 0.022510260 C42 C 0.721081830 0.250334870 0.035255450 C43 C 0.037982730 0.497254500 0.382585070 C44 C 0.163306640 0.510017540 0.298265100 C45 C -0.377184850 0.244959840 0.874285350 C46 C -0.341552940 0.272148150 0.905181320 C47 C 0.301487380 0.432747450 0.590176330 C48 C 0.327244270 0.487983780 0.531024080 #END data_-173.218_CC1_alpha_1_2279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.961 _cell_length_b 12.8519 _cell_length_c 13.0372 _cell_angle_alpha 112.4515 _cell_angle_beta 105.0139 _cell_angle_gamma 107.4944 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.957961500 0.891640600 0.576587080 N2 N 0.737369900 0.341841550 0.527808760 N3 N 0.594579600 0.393037280 0.042008620 N4 N 1.272333060 1.041404910 0.686157800 N5 N 1.565826590 0.896530490 0.317734220 N6 N 1.711414670 0.812157630 0.783640140 N7 N 1.252094950 0.080488840 0.218568350 N8 N 0.921480430 0.213959390 0.556021160 N9 N 1.589738650 0.560472760 0.766327890 N10 N 1.161261630 0.100453020 -0.007753780 N11 N 1.419416330 0.662175810 0.071856480 N12 N 0.747712410 0.348990040 -0.118149770 H1 H 1.574848180 0.869042590 0.846866410 H2 H 1.420430260 0.963135290 0.433455850 H3 H 1.433257250 0.950217390 0.759916220 H4 H 0.703905820 0.587393340 0.129709990 H5 H 0.823455760 0.724118440 0.347585460 H6 H 0.851060190 0.577120640 0.593476390 H7 H 0.627948960 0.324991080 0.205116870 H8 H 0.965410930 0.800790660 0.677844420 H9 H 0.643753630 0.237729680 0.338128510 H10 H 1.091566570 0.375426320 0.706007990 H11 H 1.613082230 0.466555070 0.609099520 H12 H 1.003855720 0.126471020 0.388081850 H13 H 1.428857510 0.280571590 0.425301390 H14 H 1.683630930 0.823242200 0.586332910 H15 H 1.677134280 0.824815990 0.401713420 H16 H 1.275013700 1.031473790 0.524445590 H17 H 1.327921370 0.455637250 0.723038140 H18 H 1.053377010 0.027498450 0.217395110 H19 H 1.368714930 0.447061750 0.058259920 H20 H 1.003833720 0.510395810 -0.040523240 H21 H 0.957823550 0.159720310 -0.058098960 H22 H 1.349456990 0.254279320 0.053447800 H23 H 1.231183430 0.675533220 0.027407340 H24 H 0.750915480 0.191572310 -0.110866380 H25 H 1.073681500 1.007311840 0.770415400 H26 H 0.974703340 1.063662740 0.693566920 H27 H 1.138277880 1.100293110 0.596988970 H28 H 1.222301820 1.187918120 0.760057500 H29 H 0.644541380 0.142105750 0.446244450 H30 H 0.626270990 0.227007030 0.581059960 H31 H 0.882145320 0.313766950 0.706754340 H32 H 0.791571640 0.146399300 0.629167770 H33 H 0.596973160 0.476324620 -0.071301610 H34 H 0.436984540 0.344289790 -0.119958350 H35 H 0.550589130 0.202742090 -0.166941900 H36 H 0.549633460 0.282555720 -0.252461850 H37 H 1.687017900 0.822983300 0.235034830 H38 H 1.682320030 0.959615700 0.233385550 H39 H 1.430288150 0.835486940 0.085167590 H40 H 1.543953630 0.781151930 0.029579410 H41 H 1.870294960 0.848592000 0.938197400 H42 H 1.701277770 0.801524890 0.940575970 H43 H 1.794626460 0.633780990 0.771332230 H44 H 1.786579600 0.638584400 0.907610950 H45 H 1.080622640 -0.076813070 0.053820160 H46 H 1.244344730 -0.084459920 0.096236100 H47 H 1.350727690 0.083036830 0.051474040 H48 H 1.201816840 -0.053028270 -0.077722220 C1 C 0.846431140 0.665304500 0.481833400 C2 C 0.815155300 0.563197960 0.501445150 C3 C 0.736149460 0.439418950 0.402275560 C4 C 0.689060880 0.419494010 0.283424790 C5 C 0.719698310 0.521509710 0.262022030 C6 C 0.798113660 0.643534250 0.361274280 C7 C 0.929523790 0.794246540 0.587580800 C8 C 0.702405630 0.330588320 0.422032550 C9 C 0.670463270 0.501379100 0.136451090 C10 C 1.415567370 0.962663120 0.597788280 C11 C 1.459891110 0.941390420 0.504064520 C12 C 1.556971200 0.891087460 0.498642220 C13 C 1.608765430 0.862339670 0.588261320 C14 C 1.565154420 0.883273730 0.683521460 C15 C 1.468928570 0.933172630 0.687559660 C16 C 1.313479220 1.015439720 0.601147110 C17 C 1.604579210 0.868216020 0.399724520 C18 C 1.619417530 0.853147380 0.778911280 C19 C 1.212179350 0.192590040 0.392735900 C20 C 1.113511730 0.196322580 0.441324050 C21 C 1.153668740 0.290869780 0.560747580 C22 C 1.293860720 0.381490820 0.630612510 C23 C 1.394805440 0.379083060 0.582971170 C24 C 1.353282720 0.284767240 0.464504020 C25 C 1.167008850 0.092377140 0.267055440 C26 C 1.049934590 0.295654900 0.613043510 C27 C 1.543589280 0.474669180 0.656297030 C28 C 1.169571140 0.293697840 0.001627600 C29 C 1.255376110 0.413149930 0.026818230 C30 C 1.197045010 0.492773700 0.012057690 C31 C 1.051803120 0.451007690 -0.028268460 C32 C 0.963690640 0.330697490 -0.054115370 C33 C 1.023174010 0.253042790 -0.038894100 C34 C 1.233554980 0.212015370 0.017781360 C35 C 1.286977120 0.619569690 0.038645800 C36 C 0.809659100 0.285445870 -0.097207350 C37 C 1.040592540 1.014086510 0.686916170 C38 C 1.171481770 1.093071710 0.680211670 C39 C 0.698512750 0.228216490 0.536533010 C40 C 0.828545900 0.227856220 0.616338800 C41 C 0.552466880 0.384105440 -0.077284750 C42 C 0.595433770 0.295045510 -0.160731330 C43 C 1.619268230 0.869811300 0.224646780 C44 C 1.497730720 0.788421450 0.095706810 C45 C 1.757291820 0.785503830 0.881567530 C46 C 1.738263700 0.649717400 0.830052480 C47 C 1.196021140 -0.021563480 0.094071750 C48 C 1.235283680 0.028344310 0.011587470 #END data_-173.207_CC1_alpha_2_2441 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.4519 _cell_length_b 11.0172 _cell_length_c 22.4609 _cell_angle_alpha 94.9812 _cell_angle_beta 55.2063 _cell_angle_gamma 97.8951 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.157384120 0.715666900 0.916298680 N2 N 0.464828160 0.727899340 0.566461760 N3 N 0.477982970 0.286797230 0.731924560 N4 N -0.093687600 0.687285570 0.987139780 N5 N -0.318974050 0.135732870 0.994787690 N6 N -0.327710530 0.551453470 0.812968640 N7 N 0.123449920 0.118539380 0.482961410 N8 N 0.373825370 0.654782010 0.476009860 N9 N -0.171381990 0.572771560 0.651296880 N10 N 0.148096440 -0.075095550 0.557311130 N11 N -0.184922890 -0.072343430 0.906834800 N12 N 0.356349430 0.035818560 0.747887100 H1 H -0.236465430 0.692043790 0.832078150 H2 H -0.216132970 0.337444320 1.005868080 H3 H -0.171580500 0.677373510 0.908191870 H4 H 0.357655960 0.341741660 0.836556640 H5 H 0.266418030 0.525231870 0.867767710 H6 H 0.326315060 0.760664170 0.704062560 H7 H 0.498520590 0.437906840 0.642818900 H8 H 0.193510250 0.812019310 0.828920150 H9 H 0.532507500 0.564168760 0.549178110 H10 H 0.228928150 0.742765300 0.542429390 H11 H -0.185389910 0.385785400 0.632705520 H12 H 0.314068670 0.427334860 0.465011140 H13 H -0.028552780 0.266834440 0.559305810 H14 H -0.341228970 0.356328820 0.874009790 H15 H -0.365330180 0.163228140 0.925484060 H16 H -0.117564000 0.512990160 1.024851760 H17 H 0.039391720 0.649138200 0.592263170 H18 H 0.280695340 0.212469230 0.446969290 H19 H -0.089288490 -0.079573240 0.768719670 H20 H 0.138768420 0.003635880 0.834689450 H21 H 0.269134890 -0.021642180 0.608551810 H22 H -0.021198690 -0.091334870 0.643119630 H23 H -0.060761780 -0.024121630 0.926384930 H24 H 0.400113550 0.028655690 0.642400950 H25 H 0.071212710 0.873704370 0.940212540 H26 H 0.114219340 0.846316190 0.997554030 H27 H -0.028176380 0.664590610 1.049260150 H28 H -0.088359880 0.803414950 1.062908670 H29 H 0.575818300 0.670758100 0.456735440 H30 H 0.585331410 0.830583580 0.475564200 H31 H 0.396607150 0.843373070 0.500132600 H32 H 0.497351710 0.792071010 0.410620450 H33 H 0.435119730 0.172041160 0.817698620 H34 H 0.579918720 0.189328460 0.742997770 H35 H 0.531776580 0.070383440 0.663602680 H36 H 0.496563890 -0.013409230 0.739467990 H37 H -0.397437890 -0.019280710 0.969932870 H38 H -0.433333840 -0.007128970 1.060198800 H39 H -0.240145750 -0.048976700 1.017244420 H40 H -0.314548980 -0.169737150 0.997553990 H41 H -0.428187310 0.639350530 0.795834110 H42 H -0.293356370 0.722666230 0.762985010 H43 H -0.338258700 0.481542640 0.699647890 H44 H -0.312974980 0.631026690 0.665479540 H45 H 0.265887600 0.015892760 0.423307310 H46 H 0.157336080 -0.021717860 0.407887590 H47 H 0.026476750 -0.108549870 0.531059570 H48 H 0.152146310 -0.182877650 0.475815040 C1 C 0.287338250 0.651618400 0.792548810 C2 C 0.341891150 0.679544180 0.719809510 C3 C 0.418599260 0.603154820 0.664948890 C4 C 0.439785600 0.498591860 0.684000470 C5 C 0.385441200 0.469072390 0.757165110 C6 C 0.309669480 0.545697540 0.810845030 C7 C 0.207238130 0.733395500 0.849036000 C8 C 0.476861360 0.631904410 0.587729890 C9 C 0.407193020 0.358416190 0.777903350 C10 C -0.187322170 0.514743350 0.960582250 C11 C -0.227356970 0.390965420 0.972550720 C12 C -0.283343990 0.332255430 0.941670680 C13 C -0.298485880 0.399232150 0.898640490 C14 C -0.258629220 0.524259200 0.886034430 C15 C -0.203350750 0.581033510 0.917033570 C16 C -0.128771550 0.573977880 0.993616290 C17 C -0.326070440 0.201167290 0.954032430 C18 C -0.274260740 0.596023030 0.840537820 C19 C 0.146730400 0.333402260 0.508755670 C20 C 0.223767330 0.434913020 0.497194820 C21 C 0.186328440 0.549870450 0.527007120 C22 C 0.070779980 0.561582160 0.568528400 C23 C -0.008120580 0.460049130 0.580718310 C24 C 0.030376830 0.346814050 0.550786550 C25 C 0.188417580 0.213820850 0.476891670 C26 C 0.267261330 0.657957300 0.515087110 C27 C -0.130708340 0.471555210 0.624621590 C28 C 0.088415060 -0.052941020 0.681884910 C29 C -0.003268160 -0.059063620 0.754181100 C30 C 0.013506620 -0.038788430 0.810147820 C31 C 0.123252170 -0.012398990 0.792638500 C32 C 0.216732110 -0.005890200 0.719940450 C33 C 0.198640710 -0.026086420 0.665151110 C34 C 0.068393820 -0.074742310 0.624225110 C35 C -0.083014300 -0.044872600 0.886921650 C36 C 0.333342790 0.021668950 0.700830490 C37 C 0.080171550 0.802002630 0.967257650 C38 C -0.037132380 0.735902630 1.021997750 C39 C 0.526429120 0.747065750 0.489069300 C40 C 0.445653420 0.766760660 0.467967740 C41 C 0.492399950 0.180197150 0.758362970 C42 C 0.474264900 0.062306950 0.722934030 C43 C -0.363885490 0.007599030 1.003067820 C44 C -0.273387250 -0.075561600 0.983909680 C45 C -0.337939410 0.630417250 0.768999750 C46 C -0.293445980 0.573652610 0.693653720 C47 C 0.173651320 0.005530540 0.449483600 C48 C 0.118642550 -0.097729230 0.505149450 #END data_-173.040_CC1_alpha_33_1391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 29.0968 _cell_length_b 10.8858 _cell_length_c 17.7967 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.274056080 0.356421570 -0.030560750 N2 N 0.286397990 0.334354470 0.331381880 N3 N 0.351876220 0.821745050 0.154742280 N4 N 0.179005210 0.343395530 -0.094923660 N5 N 0.064291050 0.850846280 -0.090163980 N6 N -0.005835020 0.386368270 0.103978860 N7 N 0.078252600 0.852342010 0.439875160 N8 N 0.205276270 0.366341860 0.433263860 N9 N 0.007044810 0.363624430 0.270509840 N10 N 0.116886510 1.071059990 0.359608190 N11 N 0.092144150 1.071981690 -0.000870790 N12 N 0.295263540 1.051115700 0.144372180 H1 H 0.048221330 0.269711920 0.078532140 H2 H 0.121700360 0.673202720 -0.107788260 H3 H 0.109706610 0.317151950 -0.006312610 H4 H 0.335153080 0.762510580 0.047551410 H5 H 0.305485740 0.563035830 0.017411770 H6 H 0.273483860 0.300961500 0.189672120 H7 H 0.328888860 0.653081420 0.248964860 H8 H 0.258592910 0.247143360 0.061321510 H9 H 0.310331470 0.511611930 0.347549790 H10 H 0.161953140 0.259177480 0.368180220 H11 H -0.009746990 0.545196420 0.292001740 H12 H 0.168574110 0.580002270 0.448904480 H13 H 0.036219280 0.684830140 0.364175960 H14 H 0.008896590 0.594685920 0.039817160 H15 H 0.014717410 0.796296980 -0.013567760 H16 H 0.179773120 0.522859600 -0.133598090 H17 H 0.087748740 0.321523460 0.323836600 H18 H 0.142152930 0.785416040 0.470834090 H19 H 0.084278140 1.069508390 0.143279370 H20 H 0.222804520 1.053372480 0.061292210 H21 H 0.196936590 1.056849370 0.298595060 H22 H 0.067834630 1.068136360 0.275272050 H23 H 0.161150130 1.056461610 -0.027914120 H24 H 0.274938330 1.044111480 0.255841580 H25 H 0.243628300 0.182174780 -0.052972640 H26 H 0.286851460 0.233076480 -0.116544330 H27 H 0.235166260 0.395862710 -0.164707880 H28 H 0.213110040 0.244688900 -0.177203480 H29 H 0.296523000 0.392472900 0.444498730 H30 H 0.310832970 0.237384750 0.423082930 H31 H 0.228555390 0.186455270 0.405404650 H32 H 0.241730220 0.240968410 0.497227530 H33 H 0.363159310 0.947706140 0.064983010 H34 H 0.404645380 0.946468080 0.138508480 H35 H 0.348167260 1.037276840 0.226700410 H36 H 0.359712940 1.131403590 0.147104950 H37 H 0.014007520 0.983719730 -0.059068540 H38 H 0.032243060 0.983982080 -0.154553910 H39 H 0.109043160 1.061084120 -0.117174490 H40 H 0.063258820 1.161448490 -0.091977810 H41 H -0.060416000 0.270262610 0.126708120 H42 H -0.006369050 0.209610760 0.155379660 H43 H -0.056647060 0.428445950 0.226692910 H44 H -0.055678540 0.275219530 0.261600650 H45 H 0.122836820 0.975330450 0.497861180 H46 H 0.063229550 0.984685460 0.519684920 H47 H 0.046686120 1.070684420 0.393676000 H48 H 0.085219110 1.162171140 0.447574110 C1 C 0.287813960 0.422673530 0.096788120 C2 C 0.286160240 0.390245920 0.172368230 C3 C 0.300910410 0.472576340 0.228147990 C4 C 0.317300240 0.587631830 0.207132190 C5 C 0.319201110 0.621817750 0.131091930 C6 C 0.304445900 0.539192730 0.076537590 C7 C 0.272124540 0.334485120 0.039392730 C8 C 0.299312940 0.439138720 0.308370440 C9 C 0.336446630 0.743556290 0.108262570 C10 C 0.120397450 0.490092600 -0.061209780 C11 C 0.103833970 0.608777540 -0.071661920 C12 C 0.063499410 0.648062730 -0.035565310 C13 C 0.040079110 0.566878060 0.011132500 C14 C 0.056321740 0.446741270 0.022273250 C15 C 0.096330160 0.409277290 -0.013909730 C16 C 0.162840340 0.451367900 -0.099745640 C17 C 0.045674300 0.773608900 -0.046282140 C18 C 0.031757000 0.360031890 0.071625810 C19 C 0.102802670 0.646386910 0.410076780 C20 C 0.137280810 0.558878740 0.418462980 C21 C 0.132368170 0.440841260 0.387623950 C22 C 0.092487750 0.411852620 0.348297190 C23 C 0.057347420 0.499097410 0.339321350 C24 C 0.062753930 0.615610330 0.370231760 C25 C 0.108915710 0.769609850 0.442945410 C26 C 0.168699100 0.347500880 0.396185220 C27 C 0.014966410 0.469238230 0.297761570 C28 C 0.137176500 1.063629710 0.228280490 C29 C 0.120832460 1.065311950 0.154812550 C30 C 0.151374300 1.061621100 0.093730710 C31 C 0.198423500 1.056281750 0.107325980 C32 C 0.215491740 1.054531850 0.181140620 C33 C 0.184772400 1.058110230 0.241016980 C34 C 0.104360610 1.067721520 0.291342100 C35 C 0.134434320 1.063179680 0.015671450 C36 C 0.265278100 1.049228280 0.196132150 C37 C 0.257660680 0.263013500 -0.082164200 C38 C 0.221044120 0.315368580 -0.135280940 C39 C 0.286227920 0.311341410 0.411678030 C40 C 0.238745400 0.267854680 0.438060910 C41 C 0.367844940 0.939001260 0.126104980 C42 C 0.343368040 1.045846760 0.165593520 C43 C 0.043831190 0.971955800 -0.096401120 C44 C 0.079296650 1.072575640 -0.079642810 C45 C -0.027058590 0.293980410 0.151403480 C46 C -0.035839220 0.344274780 0.230636870 C47 C 0.087978540 0.970515080 0.474053020 C48 C 0.081621360 1.075081360 0.417199060 #END data_-172.890_CC1_alpha_19_4367 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 26.8071 _cell_length_b 11.04 _cell_length_c 19.6748 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.063261290 2.279718690 0.242008600 N2 N 0.186288210 1.777763400 0.226611360 N3 N 0.273597890 2.227767670 0.398987200 N4 N -0.036239020 2.265488750 0.310987580 N5 N -0.030765830 2.273811960 0.638937590 N6 N -0.111799100 1.800430890 0.481170930 N7 N 0.152490250 1.543496190 0.635417440 N8 N 0.160335080 1.556689320 0.307604430 N9 N -0.051801150 1.573745850 0.462474220 N10 N 0.198760630 1.756696030 0.705373280 N11 N 0.062274720 2.237666370 0.720843170 N12 N 0.268197700 2.244071950 0.550860020 H1 H -0.098761390 1.862262860 0.383358020 H2 H -0.024027570 2.311721540 0.510150330 H3 H -0.068018660 2.059931200 0.355251640 H4 H 0.214263950 2.344720860 0.383353590 H5 H 0.143033040 2.301581070 0.313756490 H6 H 0.123701660 1.954317850 0.219518940 H7 H 0.253847050 2.025137220 0.340030630 H8 H 0.060001630 2.104451960 0.204668100 H9 H 0.244198100 1.828442000 0.290257720 H10 H 0.084273980 1.573118200 0.291438760 H11 H -0.023990400 1.574722560 0.560713380 H12 H 0.176354340 1.553365270 0.436605520 H13 H 0.062621340 1.559914290 0.589981420 H14 H -0.081430700 1.962703740 0.565577270 H15 H -0.055978270 2.098512270 0.654115620 H16 H -0.014252780 2.369233940 0.393439270 H17 H 0.022209060 1.573312420 0.379134390 H18 H 0.201093650 1.549915870 0.553640570 H19 H 0.102221730 2.025846870 0.727856120 H20 H 0.183625030 2.284367270 0.608674210 H21 H 0.240458790 1.923946150 0.634048170 H22 H 0.131562060 1.822290230 0.742071020 H23 H 0.105883580 2.345014200 0.658169740 H24 H 0.286711420 2.063727310 0.565282920 H25 H -0.001308380 2.231719830 0.184867470 H26 H 0.022346490 2.380947660 0.173231230 H27 H -0.003932640 2.437659940 0.289669810 H28 H -0.054219960 2.390867890 0.236719000 H29 H 0.242043750 1.645144410 0.247070540 H30 H 0.217272000 1.648577990 0.163146450 H31 H 0.135978450 1.572035140 0.204887560 H32 H 0.186595870 1.471643550 0.220954570 H33 H 0.277347240 2.400106400 0.447461390 H34 H 0.334192170 2.340535130 0.414724700 H35 H 0.334665790 2.180872710 0.503255090 H36 H 0.335905380 2.330586350 0.536828320 H37 H -0.035885230 2.212437710 0.741363980 H38 H -0.052167070 2.366249290 0.725678950 H39 H 0.036066190 2.416321380 0.700756190 H40 H 0.026499190 2.359247110 0.784375040 H41 H -0.170112290 1.678926600 0.470977690 H42 H -0.128961990 1.679764810 0.399959260 H43 H -0.104802310 1.585066190 0.542936580 H44 H -0.121660720 1.495563440 0.471267320 H45 H 0.230251290 1.542673260 0.657852220 H46 H 0.191318770 1.451011960 0.710082840 H47 H 0.153468050 1.633896800 0.761690070 H48 H 0.219102960 1.623860940 0.774233260 C1 C 0.128077600 2.133148740 0.263540970 C2 C 0.145121120 2.016302730 0.250748960 C3 C 0.190575010 1.975811480 0.278040590 C4 C 0.218636410 2.053941430 0.318258080 C5 C 0.201974040 2.172173430 0.331665540 C6 C 0.156857590 2.210855890 0.304256770 C7 C 0.080240600 2.173328260 0.234250220 C8 C 0.208977360 1.852222020 0.264794050 C9 C 0.231396040 2.255572960 0.374288220 C10 C -0.044569740 2.195302240 0.426531270 C11 C -0.038809810 2.224453050 0.494886090 C12 C -0.052015700 2.141336000 0.545853940 C13 C -0.070989280 2.028749450 0.527357690 C14 C -0.077057480 1.997895660 0.458591960 C15 C -0.063796890 2.081279260 0.408731430 C16 C -0.030358770 2.284247800 0.374109290 C17 C -0.046056460 2.171370470 0.618407600 C18 C -0.097131630 1.878861930 0.438471430 C19 C 0.123598790 1.555874940 0.519521280 C20 C 0.137417250 1.557142240 0.451354800 C21 C 0.101185040 1.563373920 0.399907630 C22 C 0.051000120 1.568376170 0.417733960 C23 C 0.036410090 1.567161740 0.486298760 C24 C 0.072773220 1.560943480 0.536642630 C25 C 0.162430530 1.549469000 0.572451310 C26 C 0.115443330 1.564791530 0.327548350 C27 C -0.016667140 1.572406160 0.505686930 C28 C 0.171055650 1.961034370 0.683997210 C29 C 0.134463660 2.047425380 0.696868700 C30 C 0.138448050 2.164881860 0.669967540 C31 C 0.179553610 2.194429500 0.630096020 C32 C 0.216825620 2.108303890 0.616619360 C33 C 0.212287020 1.992323650 0.643594100 C34 C 0.165966080 1.838479160 0.712926510 C35 C 0.099867030 2.257063150 0.683197220 C36 C 0.260584180 2.138812670 0.574597470 C37 C 0.015749510 2.309587530 0.210926590 C38 C -0.020921070 2.359458720 0.263845890 C39 C 0.207827900 1.658409380 0.217080550 C40 C 0.170107420 1.558962000 0.235084040 C41 C 0.299267450 2.316765100 0.440466050 C42 C 0.312633920 2.264035320 0.510278460 C43 C -0.026304560 2.293538920 0.711587340 C44 C 0.026560420 2.334948650 0.730346990 C45 C -0.130893090 1.686132660 0.455713420 C46 C -0.102749340 1.578923360 0.487179980 C47 C 0.193687860 1.537731510 0.683128580 C48 C 0.189921710 1.639208430 0.736153690 #END data_-172.665_CC1_alpha_4_1078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.2054 _cell_length_b 19.5963 _cell_length_c 17.4092 _cell_angle_alpha 90.0 _cell_angle_beta 140.0437 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.309845640 0.308951890 0.544517150 N2 N 0.377668170 0.634766690 0.540130000 N3 N -0.045206790 0.514067370 0.570963740 N4 N 0.608585430 0.234752010 0.756678810 N5 N 0.822389010 0.248329520 1.236496660 N6 N 1.258005040 0.385253680 1.227689390 N7 N 0.924257460 0.726664470 1.253708090 N8 N 0.662502060 0.714648240 0.753627110 N9 N 1.269619830 0.535649750 1.203534480 N10 N 0.703797490 0.673128890 1.245696320 N11 N 0.684018220 0.345406410 1.270650370 N12 N 0.063585550 0.508175350 0.797874070 H1 H 1.111017750 0.364832250 1.050003840 H2 H 0.686359080 0.232092860 1.026466300 H3 H 0.869733290 0.301428170 0.917082000 H4 H -0.000981100 0.411761480 0.575832890 H5 H 0.152870570 0.368707140 0.560408540 H6 H 0.391328150 0.503530440 0.543494880 H7 H 0.111467670 0.585499980 0.564152120 H8 H 0.421853330 0.382827730 0.544318770 H9 H 0.245971280 0.663093320 0.558560390 H10 H 0.821518670 0.643098090 0.805185880 H11 H 1.271911410 0.562278570 1.320022410 H12 H 0.718205370 0.734523270 0.929648250 H13 H 1.095649860 0.642437910 1.276319010 H14 H 1.124013060 0.341658100 1.273098250 H15 H 1.024509630 0.305896450 1.337698850 H16 H 0.536997850 0.210134070 0.825387800 H17 H 1.032855510 0.594506320 1.001316890 H18 H 0.744541700 0.761282820 1.078670750 H19 H 0.751003720 0.473410750 1.301571140 H20 H 0.277850800 0.421745620 0.961470070 H21 H 0.428149030 0.630757600 1.045872870 H22 H 0.842432990 0.589144520 1.351985880 H23 H 0.454608030 0.331643490 1.099427810 H24 H 0.163864660 0.604526560 0.853177820 H25 H 0.460171330 0.274114590 0.542021430 H26 H 0.283757200 0.226992480 0.455462590 H27 H 0.387387360 0.184272820 0.639759420 H28 H 0.505473810 0.161004400 0.628029480 H29 H 0.357156080 0.741243230 0.550870260 H30 H 0.354450400 0.715746530 0.451164530 H31 H 0.636553030 0.683465860 0.621984410 H32 H 0.601227460 0.771124060 0.622077180 H33 H -0.148291530 0.442336300 0.588081250 H34 H -0.263724780 0.515133590 0.496858220 H35 H -0.082835680 0.590059710 0.675415190 H36 H -0.173609000 0.525727690 0.679714850 H37 H 0.953288450 0.275347730 1.412533830 H38 H 0.866538870 0.192629590 1.360850730 H39 H 0.599461810 0.243153180 1.215559900 H40 H 0.724469400 0.263808430 1.367038880 H41 H 1.481500150 0.390200510 1.310220870 H42 H 1.331504960 0.421488390 1.160735020 H43 H 1.445736710 0.489402880 1.376013340 H44 H 1.502046130 0.512384500 1.313705880 H45 H 0.753973570 0.792929590 1.205057160 H46 H 0.953022860 0.803213150 1.351142460 H47 H 0.944258510 0.692118170 1.413817840 H48 H 0.802950760 0.751961930 1.366006440 C1 C 0.278730240 0.429259820 0.551399990 C2 C 0.315832420 0.495050290 0.548944370 C3 C 0.256217560 0.552150860 0.553459970 C4 C 0.159110220 0.542383790 0.560473770 C5 C 0.120496040 0.476318720 0.563031410 C6 C 0.180565860 0.420301280 0.558520270 C7 C 0.342882530 0.370227680 0.546523220 C8 C 0.294761130 0.622063010 0.550887850 C9 C 0.017899050 0.465436080 0.570623860 C10 C 0.763099850 0.263517150 0.958246760 C11 C 0.776115660 0.258001270 1.045245410 C12 C 0.906077130 0.285945510 1.159697170 C13 C 1.022490530 0.319498060 1.185602060 C14 C 1.011193480 0.325498580 1.098822600 C15 C 0.881689020 0.297524290 0.985881960 C16 C 0.625342240 0.233761580 0.838840560 C17 C 0.920940170 0.280365490 1.252472070 C18 C 1.133905220 0.360938840 1.125384770 C19 C 0.902047850 0.692500360 1.108128780 C20 C 0.819434600 0.700850810 0.991681690 C21 C 0.865269860 0.665782380 0.951608120 C22 C 0.994799760 0.622277260 1.029760010 C23 C 1.079510760 0.613273460 1.147600700 C24 C 1.032566490 0.648402650 1.185889760 C25 C 0.851150580 0.729877760 1.147710160 C26 C 0.778506700 0.674271250 0.828411100 C27 C 1.216920230 0.567302260 1.231065780 C28 C 0.602764310 0.558137150 1.182661840 C29 C 0.635405680 0.489563930 1.214943810 C30 C 0.519100590 0.439548710 1.135893900 C31 C 0.369944430 0.459221310 1.024304620 C32 C 0.335040900 0.528221570 0.990323820 C33 C 0.451628910 0.577118790 1.069632310 C34 C 0.726969810 0.609577260 1.267410150 C35 C 0.552457240 0.366747510 1.169098210 C36 C 0.177264250 0.549601480 0.872442180 C37 C 0.379633190 0.254713790 0.539685040 C38 C 0.468174600 0.203889330 0.642471180 C39 C 0.408155930 0.705560390 0.538513240 C40 C 0.585765670 0.718998610 0.634683840 C41 C -0.143775640 0.497509520 0.579166110 C42 C -0.086930070 0.534873780 0.684543140 C43 C 0.848607670 0.246090590 1.334053380 C44 C 0.704033020 0.272586670 1.293764960 C45 C 1.371035160 0.419198050 1.243868610 C46 C 1.405744110 0.491694840 1.292680490 C47 C 0.863486590 0.765532600 1.282828960 C48 C 0.834548510 0.719248570 1.335665640 #END data_-172.603_CC1_alpha_2_1845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.0205 _cell_length_b 10.9012 _cell_length_c 34.3579 _cell_angle_alpha 126.8734 _cell_angle_beta 49.571 _cell_angle_gamma 107.7174 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.202356330 0.725128000 0.976101290 N2 N 0.827486100 0.492795170 0.730578830 N3 N 0.581269430 0.246073430 0.902506310 N4 N -0.008223910 0.631832460 0.955717810 N5 N -0.143165960 -0.066684770 0.876438960 N6 N 0.126714900 0.136251100 0.689170960 N7 N 0.766570560 -0.447457450 0.514260520 N8 N 0.910833360 0.251097470 0.603443750 N9 N 0.422579640 0.053704440 0.581088410 N10 N 0.664361240 -0.542317240 0.598484450 N11 N 0.029146160 -0.310181590 0.834313880 N12 N 0.494006830 -0.067933750 0.872176510 H1 H 0.146460900 0.360493840 0.743542740 H2 H -0.104275120 0.218109600 0.927265510 H3 H 0.067683220 0.477755280 0.845682920 H4 H 0.384561560 0.359346010 0.965824300 H5 H 0.309323970 0.533340450 0.965336520 H6 H 0.575626300 0.612617530 0.820888890 H7 H 0.721988120 0.305811630 0.819568650 H8 H 0.344966860 0.739513100 0.900343860 H9 H 0.873807080 0.342266300 0.736785140 H10 H 0.758370130 0.336960280 0.618619720 H11 H 0.433837480 -0.171654510 0.555542190 H12 H 0.889534020 -0.034423990 0.568484560 H13 H 0.599879680 -0.291064350 0.537407930 H14 H 0.026332050 0.000563830 0.745575700 H15 H -0.065205150 -0.151133830 0.788244510 H16 H -0.079528770 0.482884410 0.984455050 H17 H 0.601172790 0.187103100 0.599002140 H18 H 0.890244460 -0.299684490 0.536143860 H19 H 0.264101060 -0.429893100 0.727766730 H20 H 0.275592750 -0.125444140 0.880571280 H21 H 0.648170850 -0.351154300 0.696320660 H22 H 0.469247990 -0.555485110 0.623847620 H23 H 0.058448290 -0.161503800 0.900708650 H24 H 0.660540740 -0.178659150 0.779946820 H25 H 0.138381870 0.866780840 0.969820960 H26 H 0.075703360 0.934633370 1.044484250 H27 H -0.067507440 0.723949750 1.043657550 H28 H -0.106601430 0.848662720 1.036324910 H29 H 1.027129870 0.365373860 0.658553740 H30 H 1.012315660 0.560129230 0.682496900 H31 H 0.895753440 0.490189440 0.637933770 H32 H 1.062875350 0.387505800 0.582923990 H33 H 0.437101730 0.206565060 0.973996480 H34 H 0.605971510 0.219747330 0.950981620 H35 H 0.690520860 -0.030186030 0.850773370 H36 H 0.565007980 -0.045128100 0.915123300 H37 H -0.149929540 -0.305277870 0.820800420 H38 H -0.291475770 -0.203343550 0.900338420 H39 H -0.148557550 -0.183472390 0.927467620 H40 H -0.159190120 -0.377724460 0.878869420 H41 H 0.110696470 0.146071670 0.634943560 H42 H 0.219651640 0.273219550 0.651684020 H43 H 0.277505310 -0.081869400 0.568355320 H44 H 0.343321870 0.046521740 0.543613870 H45 H 0.907807670 -0.541708450 0.505026870 H46 H 0.880057800 -0.664917890 0.448728400 H47 H 0.646236340 -0.682370900 0.526244140 H48 H 0.775253730 -0.751883540 0.515521500 C1 C 0.429629400 0.584703860 0.896643570 C2 C 0.556669770 0.557113640 0.842293220 C3 C 0.663584330 0.456513430 0.813818460 C4 C 0.641380250 0.384104900 0.840538740 C5 C 0.513762350 0.410688570 0.895392650 C6 C 0.408922190 0.510645720 0.923002590 C7 C 0.319198880 0.690856920 0.925569620 C8 C 0.798560500 0.426503950 0.756244340 C9 C 0.489163940 0.334366650 0.924014520 C10 C -0.020065020 0.363836270 0.892593560 C11 C -0.060086000 0.225994490 0.889233650 C12 C -0.044115610 0.093474230 0.836374840 C13 C 0.012573470 0.101040890 0.787002180 C14 C 0.053466520 0.239289050 0.789649360 C15 C 0.036929410 0.369520530 0.842355150 C16 C -0.037902480 0.501087520 0.948618600 C17 C -0.086204700 -0.053090180 0.832373120 C18 C 0.113614560 0.248500900 0.737593190 C19 C 0.750581310 -0.178740660 0.550829110 C20 C 0.805230350 -0.041279610 0.568162030 C21 C 0.752381000 0.092181080 0.585701240 C22 C 0.644124830 0.085917200 0.585650860 C23 C 0.587776910 -0.051914000 0.568273970 C24 C 0.641337110 -0.183097500 0.551015600 C25 C 0.807952530 -0.316969140 0.532724020 C26 C 0.809544650 0.238368240 0.604152120 C27 C 0.473089780 -0.059694780 0.568062790 C28 C 0.464817670 -0.402145170 0.704532850 C29 C 0.323121290 -0.374776490 0.744823140 C30 C 0.253063150 -0.274897030 0.808678900 C31 C 0.326917300 -0.203070640 0.831508860 C32 C 0.469981940 -0.229452510 0.791473670 C33 C 0.537818130 -0.328594760 0.728340590 C34 C 0.535751990 -0.507639410 0.637724840 C35 C 0.102978760 -0.244894630 0.851778700 C36 C 0.549141290 -0.154253230 0.815209260 C37 C 0.101141440 0.830957000 1.000446970 C38 C -0.029979550 0.759103790 1.012806700 C39 C 0.963727150 0.454630840 0.673998670 C40 C 0.958755150 0.400617660 0.622533430 C41 C 0.545661880 0.176557250 0.934296040 C42 C 0.581868900 -0.000240050 0.890384210 C43 C -0.180362930 -0.216509450 0.867453900 C44 C -0.117694540 -0.271993380 0.880725980 C45 C 0.187425510 0.158059960 0.640733750 C46 C 0.309796950 0.033309170 0.579410850 C47 C 0.830237800 -0.575729820 0.497694550 C48 C 0.723423840 -0.647589040 0.533826920 #END data_-172.372_CC1_alpha_2_2150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.1441 _cell_length_b 24.3805 _cell_length_c 13.1624 _cell_angle_alpha 74.058 _cell_angle_beta 54.696 _cell_angle_gamma 110.2722 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.228128920 -0.038281210 0.618747680 N2 N 0.905798100 0.219090130 0.003572900 N3 N 0.522490340 0.090761420 -0.082000850 N4 N 0.077650460 0.004997780 0.805916640 N5 N -0.036810590 0.193642750 0.522337530 N6 N 0.373505730 0.342989250 0.565022880 N7 N 0.948619120 0.579397430 -0.399396360 N8 N 1.060492830 0.380280760 -0.136446800 N9 N 0.689897420 0.452525750 0.285723320 N10 N 0.778020680 0.511945970 -0.442641300 N11 N 0.102139090 0.264886980 0.193679610 N12 N 0.445905650 0.171286570 -0.185287340 H1 H 0.364519130 0.254009800 0.652424100 H2 H -0.020186790 0.098591320 0.636795950 H3 H 0.221462120 0.136275440 0.721254250 H4 H 0.327923060 0.018068650 0.155693420 H5 H 0.294252450 -0.003750090 0.368764530 H6 H 0.644484380 0.120312340 0.279712600 H7 H 0.716258080 0.160425380 -0.109023980 H8 H 0.410526390 0.030644160 0.548658790 H9 H 0.915220980 0.232875160 -0.165803730 H10 H 0.942282930 0.358698940 0.081456430 H11 H 0.694109060 0.511044610 0.133049330 H12 H 1.041620640 0.458559180 -0.287504650 H13 H 0.821071270 0.539976630 -0.121739890 H14 H 0.225977900 0.309734440 0.518368400 H15 H 0.096343810 0.292421720 0.464230870 H16 H -0.022931000 0.000597750 0.745655820 H17 H 0.823894680 0.407233050 0.166450420 H18 H 1.039355870 0.530278200 -0.450863010 H19 H 0.366496010 0.380875140 -0.046699580 H20 H 0.266264930 0.180385540 0.007275920 H21 H 0.695667840 0.385123410 -0.384585430 H22 H 0.605153650 0.496309150 -0.260878940 H23 H 0.078961860 0.174346110 0.202117890 H24 H 0.646138990 0.274282910 -0.357488220 H25 H 0.204371540 -0.049946140 0.801342920 H26 H 0.093673330 -0.133176890 0.844137680 H27 H -0.040237130 -0.095433200 0.849109780 H28 H -0.046460400 -0.104595800 0.992506730 H29 H 1.109186320 0.302587080 -0.238839790 H30 H 1.099917910 0.250331620 -0.103155700 H31 H 1.046511610 0.310815270 0.021382290 H32 H 1.212162500 0.374755030 -0.184068820 H33 H 0.339824480 0.029921920 -0.024324090 H34 H 0.490699950 0.044275210 -0.179218290 H35 H 0.619151290 0.179236180 -0.354546560 H36 H 0.460580380 0.121273040 -0.292139770 H37 H -0.018688690 0.285465140 0.411152740 H38 H -0.188982550 0.195610500 0.562109800 H39 H -0.105325430 0.159080530 0.389203210 H40 H -0.091226000 0.237410420 0.307818780 H41 H 0.415269620 0.397377130 0.646305630 H42 H 0.497275960 0.357130490 0.601346950 H43 H 0.575785990 0.491454480 0.360615900 H44 H 0.665727600 0.495033510 0.407671290 H45 H 1.051557880 0.596638000 -0.617123000 H46 H 1.069397000 0.673114340 -0.618924030 H47 H 0.816368910 0.606697150 -0.451127430 H48 H 0.914751810 0.622343580 -0.635390740 C1 C 0.457804490 0.053514370 0.343584880 C2 C 0.602362890 0.107473700 0.237684590 C3 C 0.697337010 0.146660760 0.073493200 C4 C 0.645450230 0.131028960 0.017091440 C5 C 0.499840530 0.076729300 0.122370950 C6 C 0.407180150 0.038428500 0.284667400 C7 C 0.360465890 0.013203210 0.515337050 C8 C 0.850670000 0.203918450 -0.039713960 C9 C 0.443808930 0.059837770 0.063780130 C10 C 0.095426290 0.108954710 0.686417840 C11 C 0.050875350 0.134252020 0.632684670 C12 C 0.097033830 0.206750050 0.571646800 C13 C 0.188434090 0.253464090 0.565092070 C14 C 0.234383050 0.228795330 0.618890260 C15 C 0.187652510 0.156812110 0.679027440 C16 C 0.045406210 0.032622240 0.749757740 C17 C 0.050428460 0.234065090 0.514439510 C18 C 0.331193720 0.277851690 0.612469610 C19 C 0.935752670 0.503516620 -0.220809200 C20 C 0.977708430 0.463447160 -0.198150720 C21 C 0.938179400 0.428287880 -0.058689160 C22 C 0.856082670 0.433822650 0.057552470 C23 C 0.812845400 0.474062700 0.036561990 C24 C 0.852929460 0.508572800 -0.102300660 C25 C 0.978614010 0.539759120 -0.368255280 C26 C 0.982064230 0.385697090 -0.033545260 C27 C 0.725877310 0.480254460 0.159026240 C28 C 0.543386290 0.391974260 -0.226144270 C29 C 0.401408920 0.352965020 -0.089493120 C30 C 0.299757180 0.276345530 -0.003601470 C31 C 0.342372290 0.239490110 -0.056578300 C32 C 0.485257560 0.278037640 -0.194291280 C33 C 0.584634510 0.353907860 -0.277906540 C34 C 0.647834080 0.472381830 -0.314106830 C35 C 0.149094380 0.234446910 0.141448680 C36 C 0.531415380 0.239543310 -0.251633800 C37 C 0.142110400 -0.074275220 0.784717790 C38 C 0.022371650 -0.070789460 0.865151850 C39 C 1.058069250 0.276478170 -0.118102220 C40 C 1.097243660 0.336941830 -0.099186590 C41 C 0.455993520 0.070115470 -0.126554900 C42 C 0.502992120 0.139146710 -0.252166200 C43 C -0.075331810 0.226297250 0.462420510 C44 C -0.048242260 0.218283710 0.337730130 C45 C 0.468853830 0.386495960 0.563537600 C46 C 0.604157800 0.461976400 0.398257180 C47 C 0.996000970 0.612350590 -0.548104260 C48 C 0.871493710 0.590634560 -0.519416680 #END data_-172.320_CC1_alpha_14_6587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.7686 _cell_length_b 18.9408 _cell_length_c 26.1132 _cell_angle_alpha 90.0 _cell_angle_beta 38.6544 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.673476820 0.689852110 0.621939800 N2 N 0.212816330 0.523609600 0.942231020 N3 N 0.663225200 0.494088620 0.829960850 N4 N 0.657913950 0.847750350 0.632917860 N5 N 0.702940980 0.990840950 0.831067260 N6 N 0.232846620 1.018934800 0.967846700 N7 N 0.035242450 0.752192180 1.310303230 N8 N 0.011756240 0.592364950 1.105429000 N9 N 0.023939850 0.932848120 1.107055010 N10 N 0.247813470 0.726616430 1.251879750 N11 N 0.687441380 0.909873620 0.938088370 N12 N 0.694973260 0.570507230 0.911621700 H1 H 0.281253210 0.957985090 0.878491960 H2 H 0.724799740 0.923591580 0.733682680 H3 H 0.466732280 0.907199000 0.762653860 H4 H 0.765350920 0.563000960 0.731491410 H5 H 0.709972860 0.621431230 0.685016810 H6 H 0.371522430 0.600902890 0.814311760 H7 H 0.464449060 0.491058680 0.899640070 H8 H 0.504448480 0.675911120 0.696010030 H9 H 0.273278220 0.479427150 0.975592650 H10 H 0.017789920 0.681712400 1.056367460 H11 H 0.038612830 0.942448460 1.177572000 H12 H 0.024656180 0.630993390 1.192531970 H13 H 0.036617040 0.845696850 1.237898820 H14 H 0.397641610 1.019882510 0.940534110 H15 H 0.537565750 1.028814970 0.928640830 H16 H 0.766713190 0.858119540 0.633899850 H17 H 0.021591420 0.800686550 1.085463820 H18 H 0.036969670 0.653067950 1.275819150 H19 H 0.493365460 0.861108930 1.076798660 H20 H 0.730834480 0.704643490 0.891099280 H21 H 0.400997640 0.641968180 1.130957480 H22 H 0.306794210 0.829162980 1.211107150 H23 H 0.785551170 0.826411460 0.856775420 H24 H 0.529136010 0.552546250 1.028786530 H25 H 0.615594050 0.745487520 0.588433220 H26 H 0.756735570 0.710963210 0.507021020 H27 H 0.820372930 0.797936290 0.536135360 H28 H 0.765515090 0.837347300 0.510143220 H29 H 0.096167510 0.461361530 1.051020700 H30 H 0.087538090 0.454472360 0.987988590 H31 H 0.012249350 0.576421130 1.024387650 H32 H -0.075149820 0.518877570 1.110408850 H33 H 0.830798600 0.512482930 0.764536240 H34 H 0.776882690 0.424938470 0.800278810 H35 H 0.636948400 0.463913870 0.944091040 H36 H 0.781366690 0.478552200 0.881237250 H37 H 0.656269130 1.043841990 0.926107840 H38 H 0.797280300 1.058237740 0.823916420 H39 H 0.850292270 0.935011720 0.815373150 H40 H 0.805110760 0.985086560 0.894744860 H41 H 0.111834850 1.087672270 1.006714890 H42 H 0.108782610 1.002907040 0.979004370 H43 H 0.038280430 1.037060770 1.129062580 H44 H -0.055432290 1.025189150 1.128718040 H45 H 0.044728950 0.663641470 1.355126310 H46 H -0.039356930 0.736475190 1.423103030 H47 H 0.134320400 0.809222110 1.337297400 H48 H 0.132843820 0.731502500 1.376452980 C1 C 0.544754890 0.616501890 0.742772420 C2 C 0.435336340 0.588325290 0.807128540 C3 C 0.404907880 0.542819860 0.864421350 C4 C 0.485544590 0.526005850 0.856307810 C5 C 0.596371010 0.553987580 0.791701840 C6 C 0.625122040 0.599000290 0.735483760 C7 C 0.574429670 0.664119270 0.683492240 C8 C 0.289243670 0.512670140 0.932813030 C9 C 0.682358970 0.536574980 0.782643440 C10 C 0.604116330 0.910780940 0.739656610 C11 C 0.639697990 0.934893150 0.767415720 C12 C 0.566055890 0.974508660 0.839967940 C13 C 0.456408170 0.989512660 0.884257830 C14 C 0.419151180 0.965594450 0.857080030 C15 C 0.493172770 0.926417430 0.785077530 C16 C 0.683167420 0.869256620 0.663344960 C17 C 0.602956430 1.000293130 0.869879530 C18 C 0.303159970 0.981217050 0.903554850 C19 C 0.031024710 0.735965610 1.221074000 C20 C 0.025969940 0.687236510 1.184100200 C21 C 0.022456160 0.709779890 1.134856340 C22 C 0.024143090 0.781729480 1.123189480 C23 C 0.029215120 0.831621480 1.160073400 C24 C 0.032631190 0.808407200 1.208686270 C25 C 0.034799800 0.710796390 1.272346930 C26 C 0.017117540 0.658575080 1.095406230 C27 C 0.031015730 0.907961930 1.148086990 C28 C 0.434480820 0.753213520 1.113395980 C29 C 0.513370770 0.806091300 1.058450850 C30 C 0.621020160 0.789397420 0.977750660 C31 C 0.648396450 0.719099460 0.952994010 C32 C 0.569755760 0.665082360 1.007688060 C33 C 0.463445160 0.682522550 1.087387800 C34 C 0.322161710 0.772210110 1.197758480 C35 C 0.705187420 0.844999560 0.918996810 C36 C 0.598058310 0.590435330 0.982122370 C37 C 0.693304770 0.736177900 0.567468790 C38 C 0.742382340 0.807263330 0.557457920 C39 C 0.101856210 0.491197160 1.011759080 C40 C 0.006755150 0.546791430 1.063633910 C41 C 0.753966170 0.480952990 0.815587770 C42 C 0.713605090 0.495597490 0.893112800 C43 C 0.730026960 1.018513730 0.866222750 C44 C 0.776266230 0.960158260 0.875326180 C45 C 0.120801730 1.030898050 1.008788940 C46 C 0.026484410 1.008915070 1.099198440 C47 C 0.039271790 0.721633420 1.358955760 C48 C 0.140084760 0.751252830 1.333058370 #END data_-172.233_CC1_alpha_2_6088 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.8037 _cell_length_b 18.2749 _cell_length_c 16.9191 _cell_angle_alpha 71.9317 _cell_angle_beta 124.431 _cell_angle_gamma 115.775 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.613510500 0.194453080 0.623410800 N2 N 0.929654800 0.321867910 1.042532950 N3 N 0.720164230 0.564744210 0.660209630 N4 N 0.349128290 0.060615900 0.571358090 N5 N -0.150016890 0.175031580 0.421659530 N6 N 0.051412560 -0.056157750 0.816888610 N7 N 0.287668610 0.373058990 1.024465440 N8 N 0.804064190 0.281837490 1.162420270 N9 N 0.219479220 0.004505970 1.012798260 N10 N 0.214416000 0.491984030 0.850099620 N11 N -0.119629280 0.341285400 0.442188380 N12 N 0.473881290 0.606876420 0.579084990 H1 H 0.211923850 -0.060057820 0.818515540 H2 H 0.052636130 0.148668950 0.452738920 H3 H 0.267952120 0.001602080 0.694119370 H4 H 0.626705580 0.481357670 0.561189410 H5 H 0.627326860 0.343632590 0.601098030 H6 H 0.806611640 0.243105560 0.894431810 H7 H 0.817239690 0.491683230 0.830400530 H8 H 0.698694200 0.157060440 0.769023880 H9 H 0.915321370 0.437913300 0.995371470 H10 H 0.703242640 0.160654370 1.132877390 H11 H 0.112464130 0.079177580 0.977513660 H12 H 0.631327550 0.347573560 1.112901760 H13 H 0.209771620 0.221099730 1.003448460 H14 H -0.060284240 0.036814700 0.668806690 H15 H -0.181342890 0.120409750 0.536957960 H16 H 0.237873590 0.133159320 0.464893390 H17 H 0.467656050 0.092522920 1.073886220 H18 H 0.491160550 0.422984260 1.071586930 H19 H -0.026392540 0.380821170 0.609211620 H20 H 0.240624570 0.498951440 0.496307460 H21 H 0.360546490 0.553257710 0.770962430 H22 H 0.037065460 0.407179230 0.763492360 H23 H 0.027427950 0.401322150 0.404306730 H24 H 0.515209670 0.619216310 0.712552160 H25 H 0.606552960 0.070476530 0.663555140 H26 H 0.634773320 0.120784330 0.565542080 H27 H 0.401965270 0.123906740 0.463387950 H28 H 0.411353470 0.023554150 0.505381830 H29 H 1.012818800 0.399428820 1.149893060 H30 H 1.101806670 0.334563330 1.176540930 H31 H 0.920513440 0.212986530 1.188683280 H32 H 0.996142560 0.284924770 1.272407370 H33 H 0.619125620 0.606118810 0.511995880 H34 H 0.772529160 0.676840350 0.589040860 H35 H 0.666448190 0.687336400 0.668510740 H36 H 0.588602250 0.717419030 0.542886800 H37 H -0.304963060 0.192737490 0.420200300 H38 H -0.335778980 0.180367330 0.307710040 H39 H -0.164309470 0.315006590 0.310005520 H40 H -0.298192830 0.320297980 0.312252670 H41 H -0.004199530 -0.163959300 0.892822630 H42 H 0.171698940 -0.122794820 0.936920480 H43 H 0.007604050 -0.050594390 0.951671590 H44 H 0.107817570 -0.110080220 1.044437990 H45 H 0.378633060 0.500699420 1.040192660 H46 H 0.252312050 0.446395030 1.072561260 H47 H 0.077348260 0.425505060 0.901726200 H48 H 0.165746980 0.530108340 0.924768200 C1 C 0.712244660 0.284781860 0.743572360 C2 C 0.781349510 0.293518700 0.841479490 C3 C 0.820111500 0.368012190 0.874096150 C4 C 0.788666860 0.433477150 0.807316000 C5 C 0.718967300 0.425689420 0.708230050 C6 C 0.681268940 0.351471180 0.677116890 C7 C 0.672783280 0.205917660 0.711304910 C8 C 0.893371770 0.377925750 0.977648930 C9 C 0.685018080 0.494646570 0.636910550 C10 C 0.170393790 0.076516370 0.569595560 C11 C 0.068681000 0.110714510 0.519527940 C12 C -0.015782600 0.096884830 0.554401760 C13 C 0.003226570 0.048452850 0.640068720 C14 C 0.105395070 0.013447170 0.691483380 C15 C 0.188187150 0.027747070 0.655938740 C16 C 0.257634240 0.092116880 0.531362560 C17 C -0.123822930 0.132838640 0.501882210 C18 C 0.126342730 -0.037960900 0.782301800 C19 C 0.417708020 0.292614280 1.057308570 C20 C 0.545026990 0.292367910 1.091018000 C21 C 0.564851340 0.220454740 1.097508550 C22 C 0.455423580 0.148938540 1.069727880 C23 C 0.326234810 0.148122340 1.035554130 C24 C 0.308322890 0.219886930 1.029584570 C25 C 0.399820330 0.369011900 1.051128070 C26 C 0.699326280 0.219565810 1.133105520 C27 C 0.209683740 0.072650120 1.005969850 C28 C 0.164508390 0.465960270 0.698937880 C29 C 0.069438900 0.423399450 0.617307310 C30 C 0.095438770 0.434629960 0.543306410 C31 C 0.217798420 0.489033460 0.552277250 C32 C 0.314849850 0.532485710 0.634197970 C33 C 0.287566130 0.520591280 0.706891710 C34 C 0.134547330 0.453072380 0.775469600 C35 C -0.004475790 0.389773680 0.456577490 C36 C 0.444630480 0.590425830 0.644262660 C37 C 0.579268360 0.114320380 0.599696510 C38 C 0.429061100 0.080207050 0.527412370 C39 C 1.001446660 0.338327340 1.142306040 C40 C 0.931390670 0.274041720 1.196008410 C41 C 0.680880340 0.628168880 0.584031820 C42 C 0.604503460 0.665101420 0.596559070 C43 C -0.258694410 0.207494730 0.376267260 C44 C -0.210119510 0.300274400 0.354246620 C45 C 0.081297170 -0.107203500 0.906871410 C46 C 0.098164110 -0.065971380 0.981593940 C47 C 0.281536880 0.451528770 1.020883120 C48 C 0.174599680 0.474465330 0.920840950 #END data_-172.152_CC1_alpha_2_8433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.3322 _cell_length_b 13.2105 _cell_length_c 25.1012 _cell_angle_alpha 108.5645 _cell_angle_beta 130.4352 _cell_angle_gamma 61.9672 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.744562070 0.205810010 0.775455510 N2 N 0.093244210 0.552951960 0.620538410 N3 N 0.549664110 0.603703750 0.953672800 N4 N 0.900579820 0.219105450 0.731798690 N5 N 1.135071040 0.633486020 0.872854450 N6 N 0.658542770 0.618710780 0.539110580 N7 N 0.195680620 1.165895550 0.657948590 N8 N -0.033858100 0.751181390 0.535515670 N9 N 0.350667390 0.764276290 0.467274700 N10 N 0.397637760 1.179157650 0.814223320 N11 N 1.044843050 0.832217290 0.950753360 N12 N 0.680074400 0.782515340 1.019478710 H1 H 0.633668550 0.473042180 0.536048270 H2 H 1.072452180 0.456208680 0.842105560 H3 H 0.769636750 0.357946150 0.635073800 H4 H 0.725034700 0.473451880 0.961815770 H5 H 0.719968940 0.350119540 0.867014370 H6 H 0.336920130 0.399250240 0.657260710 H7 H 0.333627890 0.620429560 0.824106140 H8 H 0.550600640 0.248834990 0.678019070 H9 H 0.117643550 0.653875780 0.707620790 H10 H 0.063160720 0.659837870 0.486539790 H11 H 0.387621040 0.910617040 0.526003250 H12 H 0.035076170 0.929018720 0.597082020 H13 H 0.288673650 1.026284820 0.587980590 H14 H 0.840291310 0.664205150 0.667575190 H15 H 1.005070640 0.724920680 0.782407630 H16 H 1.033892500 0.286284970 0.827226950 H17 H 0.201085790 0.719757350 0.481658100 H18 H 0.084788510 1.098938000 0.659434160 H19 H 0.794139300 0.985985310 0.883035270 H20 H 0.863338050 0.765025960 1.005976080 H21 H 0.459839410 1.034539820 0.888922500 H22 H 0.569523160 1.135797820 0.815070140 H23 H 1.052291120 0.731831690 1.002862710 H24 H 0.491462810 0.911435860 0.955102020 H25 H 0.735498890 0.106237130 0.687880230 H26 H 0.844412990 0.031817100 0.766836630 H27 H 1.014537250 0.127374470 0.822967110 H28 H 0.992273760 0.044138540 0.747019820 H29 H -0.089668550 0.694673680 0.604857170 H30 H -0.115832100 0.566566800 0.555971560 H31 H -0.062229180 0.593360590 0.484685680 H32 H -0.210502940 0.708254960 0.478568580 H33 H 0.748077460 0.576696390 1.054630420 H34 H 0.597479130 0.613400140 1.051358220 H35 H 0.503669410 0.810229130 1.014801520 H36 H 0.672420960 0.774331740 1.097702230 H37 H 1.154047400 0.791217450 0.883200350 H38 H 1.313103170 0.676586590 0.936403720 H39 H 1.237129770 0.690742190 1.007002000 H40 H 1.252353830 0.818796870 1.008729690 H41 H 0.603350890 0.622513780 0.441189290 H42 H 0.503702280 0.566008740 0.439620520 H43 H 0.483318170 0.816576370 0.470474000 H44 H 0.365361950 0.759666820 0.389311390 H45 H 0.116310980 1.258280800 0.717725030 H46 H 0.111100050 1.340987130 0.671594190 H47 H 0.372609760 1.278322310 0.751358970 H48 H 0.291940100 1.353173720 0.794940170 C1 C 0.537757440 0.363690920 0.759781050 C2 C 0.393692050 0.423382280 0.712360480 C3 C 0.318245030 0.516495330 0.734799550 C4 C 0.389118580 0.548860080 0.805295920 C5 C 0.534513390 0.489523650 0.853850600 C6 C 0.607698270 0.397497020 0.830758700 C7 C 0.614375520 0.266268150 0.734821530 C8 C 0.165610870 0.580296960 0.685004000 C9 C 0.610595320 0.523247860 0.928627440 C10 C 0.924161100 0.395450960 0.741357970 C11 C 0.994232580 0.471072510 0.786314680 C12 C 0.965213800 0.568700020 0.760448870 C13 C 0.865033220 0.589467090 0.689023530 C14 C 0.793379090 0.513976600 0.642919040 C15 C 0.823378790 0.417651520 0.669393830 C16 C 0.956624930 0.293720270 0.769953470 C17 C 1.038890390 0.649320970 0.807651390 C18 C 0.687077340 0.535207450 0.567164030 C19 C 0.160555620 0.989287530 0.597416770 C20 C 0.096569790 0.913801440 0.579277630 C21 C 0.110144990 0.815867160 0.537389400 C22 C 0.188692720 0.794687640 0.514020750 C23 C 0.253950970 0.870017810 0.531840270 C24 C 0.239445900 0.966658220 0.573370830 C25 C 0.144704310 1.091313840 0.641534940 C26 C 0.042792700 0.735364260 0.517898590 C27 C 0.337360260 0.848317280 0.507321560 C28 C 0.615942950 1.021221600 0.880699660 C29 C 0.754040560 0.961777140 0.901414580 C30 C 0.844945900 0.868816450 0.946729940 C31 C 0.795555990 0.836412360 0.970943700 C32 C 0.656461520 0.895507880 0.950549460 C33 C 0.567725610 0.987326020 0.905575040 C34 C 0.522835670 1.118542090 0.833156340 C35 C 0.991377600 0.805129560 0.968931690 C36 C 0.603259460 0.862047960 0.976066230 C37 C 0.809429440 0.111853390 0.745268300 C38 C 0.940363250 0.122288880 0.765568070 C39 C -0.056421020 0.621769930 0.576250430 C40 C -0.095036830 0.666352510 0.513407240 C41 C 0.634967980 0.629947440 1.028079640 C42 C 0.616759760 0.757016850 1.041208840 C43 C 1.200556720 0.718464490 0.914404000 C44 C 1.190131860 0.763465490 0.975647670 C45 C 0.551888790 0.631491830 0.463986990 C46 C 0.435201850 0.751070660 0.446289290 C47 C 0.173873170 1.262924050 0.701784620 C48 C 0.315357950 1.273064790 0.767290400 #END