data_-102.660_art_4_469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.6933 _cell_length_b 12.8136 _cell_length_c 18.2313 _cell_angle_alpha 90.0 _cell_angle_beta 159.2519 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.491804460 0.926611940 0.952961710 O2 O 0.042695080 0.917805300 0.776784510 O3 O 0.733717000 0.778953820 1.121503680 O4 O 0.650007110 0.888483740 1.182177190 O5 O 0.634515060 1.013309580 1.258461870 C1 C -0.245023040 0.747328320 0.673581080 C2 C 0.040784550 0.688506270 0.744868390 C3 C 0.343774090 0.755554660 0.832319680 C4 C 0.659533000 0.824962030 1.017353210 C5 C 0.439458330 0.810261390 1.044143910 C6 C -0.005133040 0.842320540 0.814676320 C7 C -0.275892440 0.898983150 0.752561790 C8 C -0.438186560 0.822615780 0.739115650 C9 C -0.696623290 0.733366360 0.589040860 C10 C -0.437724430 0.672852400 0.646262590 C11 C -0.018441200 0.993765740 0.896017310 C12 C 0.439926440 0.966501040 1.125120610 C13 C -0.255320350 1.057983760 0.848802190 C14 C -0.720822520 0.587196700 0.485663710 C15 C 1.100017550 0.840643840 1.178259820 H1 H -0.562466920 0.929607400 0.596211540 H2 H -0.643171930 0.864452000 0.686791100 H3 H -0.165619700 0.791286900 0.892557440 H4 H -0.806563600 0.679158060 0.582558490 H5 H -0.991117790 0.765342910 0.432262210 H6 H -0.165671570 0.634114750 0.795508170 H7 H -0.518268720 0.782669210 0.522099630 H8 H 0.240457650 0.631518670 0.863219480 H9 H -0.170012590 0.643915920 0.614248840 H10 H 0.536943620 0.702888220 0.884354930 H11 H 0.160567920 0.806109450 0.713618360 H12 H 0.397148610 0.743040740 1.061357880 H13 H 0.034349180 1.043881040 0.871609270 H14 H -0.576589340 1.081010530 0.685770500 H15 H -0.070731490 1.128207540 0.943875800 H16 H -0.294914670 1.014627080 0.882270550 H17 H -0.535857120 0.536149120 0.531787740 H18 H -0.987184450 0.621263690 0.335081560 H19 H -0.864508630 0.538273980 0.464326340 H20 H 1.276301290 0.766798330 1.257770490 H21 H 1.283933440 0.898497660 1.291217260 H22 H 1.062101720 0.866738150 1.104737220 #END data_-102.507_art_19_2757 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 24.4564 _cell_length_b 9.3985 _cell_length_c 6.3863 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.018324690 0.689087460 -0.030690430 O2 O -0.054149960 0.685553300 0.151232080 O3 O -0.066868080 0.862733730 -0.208218580 O4 O -0.125169860 0.674883550 -0.252044520 O5 O -0.168791750 0.473692680 -0.312158130 C1 C -0.102411270 0.898473650 0.246287300 C2 C -0.058871640 1.003585730 0.163242590 C3 C -0.006211560 0.937897600 0.074131120 C4 C -0.015868490 0.830577970 -0.105347440 C5 C -0.112286640 0.795091290 -0.121295870 C6 C -0.105317590 0.760508870 0.112678850 C7 C -0.150180340 0.657405070 0.186425830 C8 C -0.205905300 0.732354310 0.200277110 C9 C -0.202616410 0.862767440 0.343435660 C10 C -0.158944820 0.970692210 0.274438250 C11 C -0.148638510 0.522219660 0.049837060 C12 C -0.150034590 0.553318360 -0.184053980 C13 C -0.191122820 0.409540150 0.108902670 C14 C -0.156577580 1.095845420 0.428681330 C15 C 0.028230370 0.829673240 -0.272278120 H1 H -0.138763650 0.625415790 0.345783480 H2 H -0.236350890 0.657937370 0.260914120 H3 H -0.220264330 0.763717620 0.044175970 H4 H -0.242449340 0.915728040 0.350208240 H5 H -0.193500140 0.827584240 0.503646930 H6 H -0.171439780 1.013572240 0.121663680 H7 H -0.089179500 0.860814600 0.400917660 H8 H -0.077329300 1.069334500 0.040808710 H9 H -0.047355800 1.075892500 0.289733900 H10 H 0.019106280 1.024491240 0.013464380 H11 H 0.017470990 0.884127800 0.195657960 H12 H -0.146402950 0.868847510 -0.140400240 H13 H -0.107883300 0.476325170 0.073798610 H14 H -0.188015520 0.383564900 0.275397780 H15 H -0.184416380 0.312872460 0.018318670 H16 H -0.232756180 0.445259880 0.076510940 H17 H -0.129863210 1.181139640 0.373956660 H18 H -0.141719420 1.060871830 0.582076360 H19 H -0.197318050 1.141309960 0.451068500 H20 H 0.026421650 0.929525030 -0.359137050 H21 H 0.021020230 0.741804790 -0.380265650 H22 H 0.068523400 0.818339900 -0.200794500 #END data_-101.925_art_19_2506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.722 _cell_length_b 16.5063 _cell_length_c 9.0685 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.774262450 0.901354660 0.934654740 O2 O 0.784674350 0.959212040 1.055264040 O3 O 0.977871800 0.834616770 0.987123690 O4 O 1.065013530 0.951962850 0.891060080 O5 O 1.124297500 1.061367170 0.766904350 C1 C 0.904580170 0.919482040 1.275176930 C2 C 0.870161830 0.828223310 1.264137750 C3 C 0.776216970 0.802425520 1.136101740 C4 C 0.830256500 0.826718560 0.982110910 C5 C 1.024230320 0.911835100 1.025073380 C6 C 0.921445820 0.959269090 1.120944120 C7 C 0.962250390 1.049157090 1.129368140 C8 C 1.090474630 1.061115340 1.226028940 C9 C 1.067669820 1.025825590 1.380258670 C10 C 1.028895650 0.935531950 1.378252440 C11 C 0.971722070 1.083926360 0.971917220 C12 C 1.062189990 1.033812310 0.869660550 C13 C 1.010258450 1.173762210 0.964829740 C14 C 1.002874900 0.904984390 1.535713020 C15 C 0.796671460 0.766971770 0.860284220 H1 H 0.876465820 1.080070690 1.184300060 H2 H 1.113436080 1.125737250 1.234522610 H3 H 1.181016380 1.033208330 1.174658910 H4 H 1.160239200 1.034131190 1.447326630 H5 H 0.985502380 1.059976810 1.435394970 H6 H 1.117379100 0.901819560 1.334412060 H7 H 0.815266640 0.950700200 1.322695880 H8 H 0.966251440 0.794084340 1.255079000 H9 H 0.821594610 0.808990970 1.366991210 H10 H 0.766826300 0.736427270 1.139121270 H11 H 0.672747100 0.827350250 1.148193760 H12 H 1.119146670 0.902735970 1.087207910 H13 H 0.868554310 1.076864640 0.924699970 H14 H 0.940566470 1.209494250 1.033608210 H15 H 1.003137560 1.195558950 0.851686900 H16 H 1.115543860 1.184487230 1.001925890 H17 H 0.988270620 0.839454920 1.539973700 H18 H 0.911327030 0.933628010 1.583023180 H19 H 1.090092080 0.919713630 1.606980070 H20 H 0.855099220 0.711436920 0.878537860 H21 H 0.826198140 0.792637970 0.754124460 H22 H 0.686922100 0.753109780 0.859987630 #END data_-101.903_art_19_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 16.2908 _cell_length_b 13.7081 _cell_length_c 6.546 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.429645100 0.816513060 0.266192630 O2 O 0.466808780 0.845213310 0.073125780 O3 O 0.451452790 0.964269500 0.428551870 O4 O 0.582844590 0.905601850 0.428158980 O5 O 0.700124510 0.825979480 0.449408300 C1 C 0.462185390 1.013965690 -0.024593680 C2 C 0.380469700 1.037796200 0.084738910 C3 C 0.336650690 0.952288810 0.190592210 C4 C 0.389710490 0.898696570 0.350816520 C5 C 0.524560660 0.964296960 0.317579590 C6 C 0.512941620 0.935819190 0.092066820 C7 C 0.596278870 0.914434670 -0.008750540 C8 C 0.645429200 1.008737170 -0.042605720 C9 C 0.595844150 1.081995220 -0.168915850 C10 C 0.512388110 1.107269730 -0.072867230 C11 C 0.640685340 0.833966100 0.113125040 C12 C 0.646152110 0.855378950 0.340925590 C13 C 0.724526270 0.804882800 0.026855430 C14 C 0.464904070 1.178155980 -0.210745630 C15 C 0.342397830 0.859831880 0.532974100 H1 H 0.582237900 0.884056080 -0.159851420 H2 H 0.702695320 0.991511590 -0.121611270 H3 H 0.663251080 1.041360650 0.103900990 H4 H 0.631323770 1.149063240 -0.190142530 H5 H 0.585630980 1.051781880 -0.322190000 H6 H 0.524315160 1.145019760 0.072233020 H7 H 0.447706100 0.978634260 -0.170718900 H8 H 0.391811720 1.094220940 0.199523580 H9 H 0.337990010 1.069368190 -0.026211560 H10 H 0.282454610 0.981330080 0.268165300 H11 H 0.315195850 0.898280510 0.080125020 H12 H 0.548102970 1.038749270 0.325734510 H13 H 0.600321670 0.770029430 0.105661720 H14 H 0.719029270 0.785469970 -0.134607350 H15 H 0.748704540 0.742261260 0.109820500 H16 H 0.769408200 0.863641270 0.041231860 H17 H 0.408969170 1.205130280 -0.138354060 H18 H 0.447629430 1.142965640 -0.354689720 H19 H 0.502866760 1.241481030 -0.248089610 H20 H 0.320609360 0.921261310 0.624027390 H21 H 0.382840180 0.815039180 0.626846800 H22 H 0.290087180 0.816435180 0.482144510 #END data_-101.890_art_19_4326 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.7632 _cell_length_b 16.1105 _cell_length_c 6.5672 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.918940370 0.324801160 4.008093610 O2 O 0.902368640 0.280976060 4.198771720 O3 O 0.779633950 0.277206410 3.848804910 O4 O 0.870732100 0.158582940 3.839004060 O5 O 0.978340920 0.057995530 3.808013160 C1 C 0.738054370 0.253086510 4.300905780 C2 C 0.692751350 0.330249090 4.197976190 C3 C 0.763544600 0.390435070 4.093126910 C4 C 0.827996510 0.349622510 3.928580120 C5 C 0.799537180 0.204059650 3.954565780 C6 C 0.826142390 0.218725530 4.179265180 C7 C 0.869415980 0.139586520 4.273668770 C8 C 0.790837840 0.073174260 4.306665120 C9 C 0.707886810 0.107203160 4.437713710 C10 C 0.660844150 0.185687740 4.348172230 C11 C 0.958067390 0.111970650 4.147188160 C12 C 0.936710300 0.104713920 3.920426820 C13 C 1.008825950 0.033909890 4.226860190 C14 C 0.580842820 0.217979290 4.490545910 C15 C 0.851904980 0.405253860 3.749169660 H1 H 0.896595810 0.157693870 4.424336920 H2 H 0.823117020 0.019174730 4.381160860 H3 H 0.762497680 0.050875500 4.160385210 H4 H 0.652113240 0.059480800 4.458305560 H5 H 0.735918120 0.121484180 4.590299870 H6 H 0.626005620 0.168231500 4.203816950 H7 H 0.769889600 0.272598290 4.446514140 H8 H 0.639878920 0.309596020 4.084358640 H9 H 0.652013350 0.365203940 4.312150440 H10 H 0.720594290 0.439185530 4.020169340 H11 H 0.811407820 0.420650640 4.203171650 H12 H 0.733237370 0.167005880 3.946863690 H13 H 1.009779460 0.163655680 4.155585590 H14 H 1.027658050 0.041444720 4.387580920 H15 H 1.075225050 0.022543930 4.140950520 H16 H 0.963257600 -0.021198760 4.211140740 H17 H 0.539494410 0.268782280 4.422810560 H18 H 0.611796770 0.240242020 4.634168630 H19 H 0.529489660 0.168356340 4.526933850 H20 H 0.785778700 0.416117360 3.661507700 H21 H 0.905107340 0.374618580 3.651794790 H22 H 0.880935610 0.464476630 3.802104300 #END data_-101.414_art_18_3334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 9.7818 _cell_length_b 23.2216 _cell_length_c 6.5208 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.640126540 0.478395220 19.082450790 O2 O 0.644299720 0.447845680 18.887643670 O3 O 0.682646390 0.398280340 19.283821650 O4 O 0.461526050 0.379427590 19.192014700 O5 O 0.241332820 0.376560890 19.120521250 C1 C 0.785352540 0.363567720 18.860088040 C2 C 0.894116990 0.383047190 19.017570380 C3 C 0.875764650 0.443444240 19.110138890 C4 C 0.736377640 0.452901470 19.216352630 C5 C 0.602524480 0.369966170 19.138368340 C6 C 0.640124450 0.385640210 18.916151050 C7 C 0.529263090 0.364445910 18.766959420 C8 C 0.533176660 0.298597530 18.744371110 C9 C 0.675180800 0.278424900 18.676524860 C10 C 0.789771650 0.297648670 18.822661130 C11 C 0.390199460 0.390085450 18.830506590 C12 C 0.355746820 0.380249460 19.055475270 C13 C 0.270651150 0.372757950 18.692148570 C14 C 0.929367220 0.277745940 18.741650630 C15 C 0.741119150 0.492145070 19.402105360 H1 H 0.555236110 0.382919800 18.617054500 H2 H 0.457028650 0.285179450 18.631507290 H3 H 0.504402690 0.277547670 18.888712040 H4 H 0.676721470 0.231437490 18.662934210 H5 H 0.696405440 0.295380760 18.522574200 H6 H 0.772905490 0.276173980 18.970697350 H7 H 0.807588300 0.384753220 18.713326280 H8 H 0.896535880 0.352022670 19.143788490 H9 H 0.994690710 0.381388410 18.944928480 H10 H 0.956132680 0.449783180 19.224505820 H11 H 0.888126170 0.477028650 18.994322260 H12 H 0.620196810 0.324036990 19.162201860 H13 H 0.402797840 0.436927940 18.820189170 H14 H 0.294369220 0.382452470 18.531933270 H15 H 0.178873830 0.396374080 18.735602570 H16 H 0.246991860 0.326942950 18.704785510 H17 H 1.011644550 0.285695330 18.851147830 H18 H 0.955142890 0.299916240 18.598515970 H19 H 0.927859140 0.231518000 18.709785670 H20 H 0.796887860 0.470482700 19.524763620 H21 H 0.637326720 0.500971130 19.454314930 H22 H 0.792302140 0.532510600 19.364068450 #END data_-101.000_art_4_904 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.9669 _cell_length_b 9.2985 _cell_length_c 6.4402 _cell_angle_alpha 90.0 _cell_angle_beta 72.9559 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.038511130 0.138249830 0.764125360 O2 O 0.107397490 0.134790710 0.540525530 O3 O 0.133386650 0.317912530 0.877085080 O4 O 0.251624670 0.131526340 0.850117320 O5 O 0.341278130 -0.068942230 0.857521970 C1 C 0.198408420 0.351520550 0.384787850 C2 C 0.111792570 0.456277150 0.519399260 C3 C 0.009827890 0.388035000 0.673131940 C4 C 0.032277710 0.281805740 0.839206450 C5 C 0.223103940 0.251077260 0.735919760 C6 C 0.207551450 0.213539260 0.514349590 C7 C 0.296838790 0.110969020 0.387240700 C8 C 0.405457520 0.189445980 0.303779000 C9 C 0.395578790 0.319685730 0.165361470 C10 C 0.308520360 0.427143480 0.286262680 C11 C 0.297198070 -0.024404990 0.525217150 C12 C 0.301812600 0.009324410 0.753643200 C13 C 0.382085920 -0.136633620 0.415624980 C14 C 0.300427950 0.552010030 0.135837470 C15 C -0.053006230 0.280209330 1.058325000 H1 H 0.273220160 0.076534230 0.244682150 H2 H 0.466012880 0.115243520 0.207130620 H3 H 0.434855290 0.223369040 0.439491880 H4 H 0.473261320 0.375191450 0.108791630 H5 H 0.376536150 0.282134220 0.019147850 H6 H 0.334035450 0.472575670 0.420880760 H7 H 0.171343130 0.311308160 0.249196760 H8 H 0.148418630 0.524835220 0.616486860 H9 H 0.086733050 0.527537540 0.408222740 H10 H -0.040799140 0.474806440 0.763328460 H11 H -0.037273030 0.331320110 0.583278110 H12 H 0.289457780 0.327548040 0.711704040 H13 H 0.217284050 -0.073111820 0.552565050 H14 H 0.374691210 -0.164630750 0.255678680 H15 H 0.371221560 -0.233793120 0.514243210 H16 H 0.463969060 -0.098082100 0.395607560 H17 H 0.247007420 0.637339630 0.221921570 H18 H 0.270127320 0.514439030 0.003448510 H19 H 0.379857560 0.599839050 0.062837430 H20 H -0.050079890 0.382027860 1.140600600 H21 H -0.036387030 0.192825610 1.156766630 H22 H -0.133003580 0.265995040 1.037895030 #END data_-100.310_art_4_2482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 17.4319 _cell_length_b 7.6907 _cell_length_c 14.8769 _cell_angle_alpha 90.0 _cell_angle_beta 21.4938 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.785450270 0.829154310 0.602414730 O2 O 0.627080050 0.852129090 0.705736830 O3 O 0.966744830 1.082158600 0.372423630 O4 O 1.066202700 0.917151620 0.143474710 O5 O 1.174971900 0.723622410 -0.073971690 C1 C 0.534844520 1.142328410 0.761812760 C2 C 0.578944730 1.228019710 0.805833440 C3 C 0.644763350 1.105803440 0.810816430 C4 C 0.840254360 0.994706160 0.576653850 C5 C 0.915301160 1.041886730 0.339786160 C6 C 0.685051440 0.987789860 0.578863480 C7 C 0.650619790 0.905946670 0.523260770 C8 C 0.659561000 1.044138220 0.439008210 C9 C 0.500652940 1.189197980 0.630030980 C10 C 0.530493380 1.277621160 0.689293320 C11 C 0.800885600 0.750682940 0.347866310 C12 C 1.028302010 0.795605720 0.119928260 C13 C 0.780736080 0.655922040 0.279760300 C14 C 0.361835150 1.417027500 0.887797390 C15 C 0.979680560 0.958506390 0.505002880 H1 H 0.491029830 0.853135590 0.698006580 H2 H 0.626306660 0.983066340 0.410516870 H3 H 0.817697240 1.098807070 0.260928500 H4 H 0.510201770 1.287358240 0.566479440 H5 H 0.341925410 1.134729030 0.799637080 H6 H 0.682877130 1.343950640 0.522168060 H7 H 0.379572080 1.081373330 0.934017120 H8 H 0.702032580 1.325604560 0.663219620 H9 H 0.438890640 1.298116690 0.980088750 H10 H 0.679478080 1.185807150 0.831879700 H11 H 0.518120830 1.017477620 0.967599310 H12 H 0.944534660 1.159944210 0.269163780 H13 H 0.759664650 0.658987120 0.446426490 H14 H 0.618115240 0.617522490 0.445432340 H15 H 0.878009290 0.539550890 0.173646060 H16 H 0.832010920 0.736783680 0.167689750 H17 H 0.390058610 1.494049360 0.917457060 H18 H 0.206523060 1.357764010 1.063134130 H19 H 0.357436880 1.506765310 0.835608580 H20 H 1.054043740 1.079641260 0.444848330 H21 H 1.100957140 0.865696010 0.353862680 H22 H 0.887665980 0.906175090 0.660891620 #END data_-100.233_art_19_2995 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.2724 _cell_length_b 8.9105 _cell_length_c 17.5685 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.452829700 0.680672860 0.609230180 O2 O 0.463229780 0.809027040 0.660179550 O3 O 0.217852220 0.727062950 0.571464550 O4 O 0.175721600 0.641096970 0.692062800 O5 O 0.159343110 0.525819840 0.802769030 C1 C 0.322291900 1.028386420 0.632421050 C2 C 0.322027300 1.008062420 0.545011350 C3 C 0.409676910 0.875473420 0.513456510 C4 C 0.365828710 0.721352620 0.546434420 C5 C 0.200083850 0.773313030 0.646744410 C6 C 0.322517790 0.875616800 0.675069740 C7 C 0.315748150 0.893138190 0.762071770 C8 C 0.188031010 0.992414700 0.785975970 C9 C 0.195635220 1.145638990 0.746721960 C10 C 0.200088460 1.134596540 0.659421310 C11 C 0.321620010 0.736604090 0.799316630 C12 C 0.210819670 0.627556720 0.767214910 C13 C 0.317346470 0.738359570 0.886416050 C14 C 0.212791830 1.291583240 0.624029290 C15 C 0.378410450 0.591599460 0.490972930 H1 H 0.414864550 0.952162390 0.778452470 H2 H 0.189652890 1.007495770 0.847682540 H3 H 0.085176640 0.937305900 0.772828590 H4 H 0.103338510 1.214518420 0.763753120 H5 H 0.292312470 1.205191080 0.766499950 H6 H 0.096978850 1.086560260 0.640506060 H7 H 0.425230730 1.079912000 0.648852750 H8 H 0.210530710 0.995320760 0.525686550 H9 H 0.362899920 1.110716180 0.518717310 H10 H 0.393490750 0.871938420 0.451826960 H11 H 0.525088800 0.890382870 0.523368680 H12 H 0.098657260 0.835431720 0.648264430 H13 H 0.424991890 0.688034980 0.781597740 H14 H 0.401706820 0.811918970 0.908786830 H15 H 0.334567890 0.625572560 0.908569510 H16 H 0.213366040 0.777007880 0.908019700 H17 H 0.202105850 1.289362740 0.562161630 H18 H 0.317014170 1.342641270 0.637838740 H19 H 0.128423330 1.365380120 0.646175600 H20 H 0.296743280 0.604514040 0.446747840 H21 H 0.359566780 0.486253190 0.520931750 H22 H 0.485267170 0.590039170 0.464957550 #END data_-100.152_art_5_1616 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 23.4395 _cell_length_b 6.5262 _cell_length_c 9.6931 _cell_angle_alpha 90.0 _cell_angle_beta 90.813 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.022821300 0.177951310 0.145443560 O2 O 0.053111150 0.372633660 0.148345910 O3 O 0.102891770 -0.023386190 0.182415610 O4 O 0.117725090 0.070108110 -0.041570880 O5 O 0.116751500 0.143260530 -0.263651770 C1 C 0.138975020 0.399271330 0.285254810 C2 C 0.121589520 0.241030060 0.395700500 C3 C 0.061493910 0.148537790 0.380795940 C4 C 0.049738300 0.043476020 0.240417740 C5 C 0.129519400 0.122634720 0.100248600 C6 C 0.114623540 0.344332680 0.139981290 C7 C 0.133671510 0.494310720 0.027279350 C8 C 0.198923350 0.517007780 0.027016920 C9 C 0.221336870 0.583740150 0.169202970 C10 C 0.204303660 0.436790590 0.285549770 C11 C 0.105896200 0.431837750 -0.111568910 C12 C 0.115067340 0.207352230 -0.147755690 C13 C 0.120967580 0.571049690 -0.232820830 C14 C 0.226406700 0.516694080 0.425369600 C15 C 0.010994480 -0.142249910 0.247107190 H1 H 0.115812400 0.643841560 0.055211160 H2 H 0.210877280 0.630400200 -0.050284700 H3 H 0.219283480 0.373064180 -0.003888980 H4 H 0.267877310 0.597420290 0.167743820 H5 H 0.204898040 0.737353880 0.192259590 H6 H 0.225290440 0.289063230 0.266616590 H7 H 0.118367400 0.545684220 0.309581880 H8 H 0.152360460 0.114975200 0.395677550 H9 H 0.124959050 0.312831740 0.497311890 H10 H 0.056621100 0.033627760 0.461888530 H11 H 0.028445340 0.264078890 0.395860620 H12 H 0.175295620 0.098794520 0.115001910 H13 H 0.059740320 0.441935700 -0.095771110 H14 H 0.111759430 0.730920800 -0.207699790 H15 H 0.096009340 0.528289810 -0.324025160 H16 H 0.165915600 0.558717770 -0.259718750 H17 H 0.219971950 0.406630910 0.508510380 H18 H 0.204885760 0.659453070 0.453319400 H19 H 0.272140310 0.548654870 0.420948180 H20 H 0.033418080 -0.265185490 0.301529220 H21 H 0.000471430 -0.193628860 0.142787060 H22 H -0.028086760 -0.104740650 0.301506680 #END data_-99.858_art_19_5415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.4006 _cell_length_b 9.7769 _cell_length_c 14.5497 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.246895020 0.779182270 0.852839430 O2 O 0.194103840 0.812264760 0.942781060 O3 O 0.458947440 0.769241680 0.900692600 O4 O 0.428749870 1.000819450 0.904788340 O5 O 0.386356070 1.219735330 0.884679880 C1 C 0.304886040 0.732095420 1.077186890 C2 C 0.360588060 0.601390180 1.032516600 C3 C 0.321132130 0.572964290 0.932491150 C4 C 0.352839170 0.690431270 0.865177560 C5 C 0.422879930 0.876905520 0.958090010 C6 C 0.294213290 0.852033430 1.007532680 C7 C 0.244844780 0.985028380 1.051555120 C8 C 0.325401580 1.024088490 1.136110640 C9 C 0.327498870 0.907158440 1.206108150 C10 C 0.378298890 0.772101780 1.165969840 C11 C 0.233203540 1.096170980 0.976858300 C12 C 0.355275020 1.114170150 0.920396950 C13 C 0.183325110 1.234067930 1.011672740 C14 C 0.373449220 0.658536540 1.238767950 C15 C 0.389584930 0.644300910 0.769194430 H1 H 0.147111000 0.962786220 1.075712960 H2 H 0.284821140 1.115705310 1.167836820 H3 H 0.423841890 1.051119330 1.115960000 H4 H 0.386155280 0.935991130 1.265510910 H5 H 0.229646070 0.890770840 1.232231850 H6 H 0.479753070 0.787668170 1.147636880 H7 H 0.204734500 0.711456260 1.096561420 H8 H 0.465608260 0.606462300 1.035155120 H9 H 0.332496570 0.513067790 1.073907440 H10 H 0.372494590 0.481548050 0.909524990 H11 H 0.218414960 0.551211300 0.926883830 H12 H 0.499229940 0.886170070 1.009191000 H13 H 0.163766970 1.056146090 0.926904200 H14 H 0.092613500 1.220369260 1.048551960 H15 H 0.167089650 1.303139680 0.954069220 H16 H 0.251900920 1.283813630 1.057624120 H17 H 0.420289060 0.564754940 1.215603430 H18 H 0.273889610 0.633566540 1.256683540 H19 H 0.421943030 0.691520650 1.301662350 H20 H 0.482614970 0.592926670 0.772179060 H21 H 0.397551880 0.733178980 0.724295740 H22 H 0.317552910 0.573986830 0.741964910 #END data_-99.789_art_19_2121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.726 _cell_length_b 11.8434 _cell_length_c 12.5846 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.004504690 -0.186975750 0.282567370 O2 O 0.954797950 -0.257327210 0.195862080 O3 O 0.815575310 -0.214740190 0.391335350 O4 O 0.719704800 -0.096921600 0.267929030 O5 O 0.658438390 0.035112680 0.153862420 C1 C 0.805619750 -0.412885480 0.236901930 C2 C 0.865301940 -0.436456510 0.348606890 C3 C 0.988435820 -0.363726340 0.383007180 C4 C 0.960891790 -0.235303700 0.379620050 C5 C 0.742715250 -0.213283970 0.295859510 C6 C 0.809809260 -0.285300900 0.208303030 C7 C 0.744866190 -0.259255010 0.099625860 C8 C 0.598708240 -0.307830700 0.091844880 C9 C 0.599043080 -0.434986550 0.113851550 C10 C 0.660846890 -0.465571080 0.222549740 C11 C 0.758162490 -0.131863240 0.076661790 C12 C 0.704932260 -0.057759380 0.166543250 C13 C 0.698539420 -0.094755920 -0.030359520 C14 C 0.662366760 -0.594201570 0.237663260 C15 C 1.033670380 -0.168052770 0.465362210 H1 H 0.808220450 -0.303430560 0.040659640 H2 H 0.557669160 -0.291847320 0.012446810 H3 H 0.529253770 -0.264693100 0.147280660 H4 H 0.494160190 -0.468152760 0.108987110 H5 H 0.658009430 -0.477831760 0.051308280 H6 H 0.593406330 -0.429970760 0.284085550 H7 H 0.873784070 -0.452042410 0.177939880 H8 H 0.783649240 -0.425442850 0.407499230 H9 H 0.896515810 -0.524962930 0.352788020 H10 H 1.014451550 -0.386564220 0.464766700 H11 H 1.079041890 -0.380752820 0.334285600 H12 H 0.641199360 -0.247539420 0.314000300 H13 H 0.868929840 -0.114517760 0.075873640 H14 H 0.742321650 -0.145323920 -0.094716340 H15 H 0.722359750 -0.006212870 -0.044932620 H16 H 0.586792880 -0.103272220 -0.032627480 H17 H 0.693030400 -0.618591530 0.317885590 H18 H 0.733411180 -0.634286880 0.181648590 H19 H 0.560084220 -0.629382890 0.223332880 H20 H 0.988501710 -0.188968020 0.542239410 H21 H 1.019750890 -0.078071390 0.450566030 H22 H 1.143148260 -0.188192260 0.466340090 #END data_-99.491_art_19_509 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 11.5701 _cell_length_b 11.3623 _cell_length_c 10.9424 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.639347810 0.794066570 0.038192250 O2 O 0.643455020 0.823751210 -0.091132060 O3 O 0.819581670 0.705814180 0.044141610 O4 O 0.719158760 0.563225620 -0.058178870 O5 O 0.600447770 0.428754500 -0.131290190 C1 C 0.828253000 0.860080410 -0.183617640 C2 C 0.887175450 0.908802210 -0.067306040 C3 C 0.810844120 0.920311060 0.047077620 C4 C 0.752149350 0.804309880 0.086756960 C5 C 0.790016130 0.666471320 -0.072509250 C6 C 0.737605350 0.763423230 -0.153541000 C7 C 0.681935120 0.709700820 -0.268310040 C8 C 0.774250180 0.665464590 -0.358218460 C9 C 0.858027270 0.764542400 -0.392138860 C10 C 0.917707240 0.820045760 -0.280613640 C11 C 0.590750890 0.618162790 -0.229346080 C12 C 0.636843330 0.527331940 -0.139422210 C13 C 0.527591300 0.558731680 -0.335660880 C14 C 0.997071490 0.921158650 -0.320879790 C15 C 0.737850030 0.790107180 0.223726990 H1 H 0.635443290 0.781864540 -0.313305800 H2 H 0.732115310 0.632217460 -0.440628820 H3 H 0.821900200 0.590778160 -0.319450550 H4 H 0.923836630 0.731451830 -0.455290030 H5 H 0.810541190 0.833297090 -0.441670370 H6 H 0.972579150 0.752210850 -0.238675900 H7 H 0.776694180 0.931029790 -0.224431300 H8 H 0.960553910 0.852276790 -0.044240470 H9 H 0.922916030 0.995596100 -0.087772930 H10 H 0.865606920 0.950371800 0.122311730 H11 H 0.743219870 0.986286980 0.034461610 H12 H 0.870257070 0.635428690 -0.113911960 H13 H 0.526875850 0.667136420 -0.175503270 H14 H 0.490474500 0.625017170 -0.396575870 H15 H 0.458051990 0.503296150 -0.301113800 H16 H 0.585086400 0.502385720 -0.388935690 H17 H 1.049381610 0.955105710 -0.245711850 H18 H 0.946598600 0.994370450 -0.358198310 H19 H 1.056342000 0.891404280 -0.392326380 H20 H 0.822930440 0.778626790 0.265036430 H21 H 0.685747830 0.712247140 0.242602120 H22 H 0.696171120 0.867649670 0.262714830 #END data_-99.459_art_19_2349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.1329 _cell_length_b 18.6662 _cell_length_c 6.4856 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.993935060 0.808460200 0.461121140 O2 O 0.944323900 0.873289360 0.544422100 O3 O 1.008020770 0.749753760 0.774400100 O4 O 1.146307460 0.831837060 0.813939910 O5 O 1.289149590 0.904676640 0.799490520 C1 C 0.833122100 0.864067440 0.849547950 C2 C 0.791747820 0.787022700 0.808510330 C3 C 0.828521050 0.752151990 0.605070630 C4 C 0.954803550 0.749234580 0.575646470 C5 C 1.031188230 0.818038230 0.850327500 C6 C 0.952240610 0.875935840 0.768454470 C7 C 0.997031070 0.951170340 0.816506190 C8 C 0.986989070 0.968486830 1.047375990 C9 C 0.867499410 0.960694570 1.119974800 C10 C 0.819230340 0.885896160 1.078773780 C11 C 1.113537670 0.958702170 0.724164140 C12 C 1.191016980 0.898241120 0.785908950 C13 C 1.167281780 1.031887600 0.759306620 C14 C 0.698407040 0.882700780 1.148535740 C15 C 0.996076580 0.683716350 0.460954170 H1 H 0.943561150 0.988747260 0.733298840 H2 H 1.015350630 1.023200970 1.074988350 H3 H 1.041110610 0.933715400 1.138800710 H4 H 0.861834710 0.972549840 1.284958110 H5 H 0.816480280 1.000868360 1.041294740 H6 H 0.865570240 0.847337300 1.173014120 H7 H 0.783178470 0.901056890 0.756872500 H8 H 0.818706420 0.752482340 0.935123870 H9 H 0.701716370 0.787007830 0.811942750 H10 H 0.797246770 0.697211940 0.603053910 H11 H 0.793357010 0.779658440 0.471759250 H12 H 1.022634060 0.814402090 1.017547130 H13 H 1.103334980 0.951089660 0.557569110 H14 H 1.112774590 1.074675430 0.705738060 H15 H 1.244721260 1.035250310 0.674817160 H16 H 1.186080360 1.041121660 0.921789780 H17 H 0.664652180 0.828567360 1.140306980 H18 H 0.646775440 0.917589180 1.053085630 H19 H 0.690688360 0.900804900 1.308236850 H20 H 0.983778410 0.636551040 0.557612750 H21 H 1.083856390 0.689601870 0.429221350 H22 H 0.951199850 0.677043490 0.316409310 #END data_-99.332_art_19_1033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.8761 _cell_length_b 11.9823 _cell_length_c 11.4907 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.233622330 0.974325360 -0.059683100 O2 O 1.265495320 0.857040720 -0.046366000 O3 O 1.045493300 0.961613840 0.033583230 O4 O 0.997122140 0.874561480 -0.137476560 O5 O 0.964923060 0.815880730 -0.316758510 C1 C 1.186107360 0.757130100 0.118466610 C2 C 1.181051360 0.858608010 0.201462800 C3 C 1.230379620 0.969698320 0.153484890 C4 C 1.167367240 1.008543620 0.039996160 C5 C 1.039891460 0.857388880 -0.020259720 C6 C 1.160179200 0.790538680 -0.009869210 C7 C 1.158880360 0.690062430 -0.093113030 C8 C 1.070239890 0.599075790 -0.050185170 C9 C 1.102818430 0.562843580 0.073827030 C10 C 1.103317770 0.660048890 0.161161980 C11 C 1.136916400 0.731708350 -0.218337840 C12 C 1.025081900 0.807342040 -0.229678820 C13 C 1.134938240 0.639467570 -0.310491400 C14 C 1.140858080 0.618489330 0.282455270 C15 C 1.154323390 1.134029300 0.028069980 H1 H 1.251998440 0.654901440 -0.090508800 H2 H 1.075132710 0.527237810 -0.108548870 H3 H 0.974741330 0.628417020 -0.053710740 H4 H 1.038256160 0.498804420 0.103564950 H5 H 1.194047180 0.523575460 0.073352130 H6 H 1.008760230 0.691769670 0.167683260 H7 H 1.281097110 0.726200270 0.116518200 H8 H 1.085680670 0.871753140 0.228465090 H9 H 1.232674810 0.838661520 0.280333010 H10 H 1.215379280 1.033808240 0.219712100 H11 H 1.329252890 0.965738150 0.137307990 H12 H 0.966315350 0.811864950 0.023571540 H13 H 1.214247370 0.787455000 -0.237674300 H14 H 1.218398760 0.588865700 -0.304742020 H15 H 1.129863110 0.675930480 -0.397214920 H16 H 1.055420770 0.584652090 -0.300614180 H17 H 1.130665080 0.682843640 0.349001150 H18 H 1.236796590 0.590687720 0.282921570 H19 H 1.083834200 0.547569910 0.308418380 H20 H 1.087922170 1.163677570 0.092174850 H21 H 1.120628650 1.154193680 -0.058783130 H22 H 1.242663490 1.174892520 0.042618330 #END data_-99.287_art_19_1167 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 18.4547 _cell_length_b 9.1171 _cell_length_c 8.6924 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.062123170 0.617815260 0.814969840 O2 O 0.105570420 0.590406660 0.678208150 O3 O 0.060591010 0.870492270 0.789122230 O4 O 0.177695450 0.839309590 0.868583590 O5 O 0.282459150 0.786088360 0.976964730 C1 C 0.097657550 0.760065700 0.467576970 C2 C 0.018177570 0.806003130 0.496724880 C3 C -0.021496630 0.727219900 0.628479090 C4 C 0.016725490 0.739670680 0.786069510 C5 C 0.131256670 0.850733860 0.736032100 C6 C 0.138405500 0.724527460 0.619501120 C7 C 0.218550340 0.685427170 0.593790870 C8 C 0.257360450 0.804649630 0.499846530 C9 C 0.218588580 0.830772040 0.346535960 C10 C 0.138422500 0.872805650 0.365834390 C11 C 0.253608090 0.647021210 0.749646780 C12 C 0.241436920 0.763417370 0.872539780 C13 C 0.333678060 0.604177910 0.739838830 C14 C 0.102402150 0.892180150 0.207922630 C15 C -0.034098280 0.747058850 0.922939960 H1 H 0.218650350 0.584895860 0.524383440 H2 H 0.313255550 0.770883340 0.478411200 H3 H 0.260696120 0.907379880 0.565230470 H4 H 0.246447910 0.916832360 0.281594270 H5 H 0.222130040 0.730816470 0.276450010 H6 H 0.136444950 0.979472290 0.424566880 H7 H 0.097350580 0.655188760 0.405531660 H8 H 0.016591820 0.923874940 0.520089170 H9 H -0.012894010 0.788706450 0.391285180 H10 H -0.075386000 0.776033450 0.639225270 H11 H -0.029084870 0.610808300 0.603503680 H12 H 0.146345230 0.953526670 0.680176680 H13 H 0.223294950 0.552188990 0.793066780 H14 H 0.341170670 0.515919500 0.656137780 H15 H 0.352813360 0.566405940 0.851595180 H16 H 0.367743840 0.696704840 0.706225450 H17 H 0.047495440 0.935878770 0.216929770 H18 H 0.099524990 0.787436740 0.146508100 H19 H 0.133739230 0.968155510 0.136864400 H20 H -0.062971420 0.851452280 0.920211540 H21 H -0.002789840 0.740732690 1.029099130 H22 H -0.073051840 0.657092960 0.918878070 #END data_-99.178_art_4_1979 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.3742 _cell_length_b 9.9313 _cell_length_c 11.9295 _cell_angle_alpha 90.0 _cell_angle_beta 84.6707 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.320933250 0.633820370 0.955165050 O2 O 0.521524110 0.659207940 0.889968350 O3 O 0.166878890 0.525119710 0.811994440 O4 O 0.158135250 0.741630620 0.747397140 O5 O 0.125520310 0.958726750 0.714491630 C1 C 0.638154300 0.504972840 0.742121260 C2 C 0.530002730 0.379014980 0.797441640 C3 C 0.414137900 0.398172250 0.915240150 C4 C 0.242548070 0.508481730 0.921347970 C5 C 0.279194720 0.619047520 0.743251990 C6 C 0.509215450 0.635392610 0.770242740 C7 C 0.608777130 0.760985440 0.711652750 C8 C 0.651131740 0.738900180 0.584064300 C9 C 0.789522880 0.614542720 0.558848720 C10 C 0.695242660 0.485439610 0.613948670 C11 C 0.474423590 0.885426140 0.747620770 C12 C 0.241554520 0.867657130 0.732363030 C13 C 0.558260010 1.018179160 0.695888940 C14 C 0.845273010 0.366102560 0.588534170 C15 C 0.052527620 0.479765600 1.004048820 H1 H 0.762013730 0.774221250 0.745198110 H2 H 0.729332920 0.827697640 0.545669680 H3 H 0.502734230 0.728489730 0.545034000 H4 H 0.816693160 0.599421500 0.467749700 H5 H 0.944907900 0.632462860 0.588784920 H6 H 0.548938530 0.463120480 0.575571400 H7 H 0.785812110 0.521968100 0.780591010 H8 H 0.416701610 0.340003460 0.742049160 H9 H 0.648463890 0.300414430 0.803152800 H10 H 0.338434560 0.302683840 0.940482120 H11 H 0.523497770 0.422292620 0.977607540 H12 H 0.277114110 0.581716590 0.657297900 H13 H 0.477244360 0.892337830 0.839227390 H14 H 0.722963500 1.032533060 0.711860600 H15 H 0.466233920 1.102343980 0.732617180 H16 H 0.547705270 1.021371310 0.605094570 H17 H 0.774763300 0.270414130 0.616939130 H18 H 0.990774300 0.379428800 0.629431430 H19 H 0.888630670 0.357813220 0.497936070 H20 H -0.034931310 0.395479260 0.972670110 H21 H -0.049518950 0.568045950 1.011130110 H22 H 0.102289230 0.454442780 1.086563670 #END data_-98.916_art_4_2908 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.6423 _cell_length_b 7.0428 _cell_length_c 7.7613 _cell_angle_alpha 90.0 _cell_angle_beta 79.178 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.242997780 0.366310320 0.602267860 O2 O 0.234007940 0.191981630 0.505710010 O3 O 0.259142990 0.565127950 0.361084990 O4 O 0.413199130 0.425569260 0.306128010 O5 O 0.562680190 0.303794740 0.300194600 C1 C 0.162524480 0.208288830 0.245975850 C2 C 0.092877320 0.378505270 0.306077970 C3 C 0.092319300 0.454437700 0.491977780 C4 C 0.196096730 0.514465780 0.525230600 C5 C 0.312859870 0.413770880 0.273764060 C6 C 0.261556730 0.220457020 0.316863930 C7 C 0.334007690 0.057339400 0.251725380 C8 C 0.352730250 0.041643510 0.050731390 C9 C 0.254262430 0.017813770 -0.014520530 C10 C 0.179627440 0.179231200 0.044494420 C11 C 0.428090700 0.077700310 0.333494690 C12 C 0.475344430 0.273989940 0.308163540 C13 C 0.506209200 -0.078034270 0.280483550 C14 C 0.081611360 0.142789560 -0.020124350 C15 C 0.194943420 0.682356500 0.647938690 H1 H 0.296160100 -0.073370790 0.304847030 H2 H 0.401186650 -0.079912670 0.009276080 H3 H 0.392978560 0.166719110 -0.010281520 H4 H 0.268721380 0.008589130 -0.157875850 H5 H 0.219938970 -0.117715110 0.033994360 H6 H 0.211983480 0.310770500 -0.017966390 H7 H 0.126610250 0.079313490 0.307479550 H8 H 0.113189090 0.495741070 0.213793600 H9 H 0.016506540 0.338525850 0.297883950 H10 H 0.043548580 0.578864400 0.511824450 H11 H 0.061618000 0.350333780 0.591969120 H12 H 0.318863080 0.442693540 0.133996600 H13 H 0.401673540 0.068842260 0.475724260 H14 H 0.472174010 -0.218193490 0.306729210 H15 H 0.566049840 -0.063608980 0.354862700 H16 H 0.540232000 -0.069985340 0.141628070 H17 H 0.030503090 0.263186610 0.004504950 H18 H 0.043175290 0.017970840 0.044377190 H19 H 0.096353390 0.116111130 -0.161434460 H20 H 0.174138430 0.809598340 0.583116510 H21 H 0.269248630 0.702501890 0.677655940 H22 H 0.141318550 0.658636680 0.769241590 #END data_-98.592_art_19_3671 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.571 _cell_length_b 10.5941 _cell_length_c 13.0742 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.213420470 1.057837020 0.367090230 O2 O 0.172910480 0.926872860 0.359368300 O3 O 0.334929180 1.056177250 0.219804300 O4 O 0.463446570 0.940328940 0.324578330 O5 O 0.582741120 0.855297540 0.444523360 C1 C 0.155528530 0.833381700 0.192645980 C2 C 0.121402820 0.956637210 0.135620290 C3 C 0.106099400 1.075779920 0.201607710 C4 C 0.223289450 1.108039430 0.267201810 C5 C 0.363531030 0.933134150 0.249969760 C6 C 0.246614900 0.857414390 0.283869930 C7 C 0.286658180 0.735344830 0.338654940 C8 C 0.340954650 0.638806690 0.262709030 C9 C 0.245969040 0.611038370 0.177198270 C10 C 0.204402730 0.729881440 0.118670820 C11 C 0.372889350 0.768930640 0.429769120 C12 C 0.483008820 0.854317360 0.400705380 C13 C 0.418484650 0.655171690 0.491841550 C14 C 0.106114390 0.695756770 0.036755330 C15 C 0.246383760 1.248129140 0.282021010 H1 H 0.199637760 0.694806440 0.370508340 H2 H 0.363722770 0.551576630 0.303298610 H3 H 0.430366000 0.672728420 0.230118710 H4 H 0.286397340 0.543069600 0.123249650 H5 H 0.162079460 0.565570010 0.210315050 H6 H 0.287872720 0.767557140 0.078938450 H7 H 0.069338820 0.797085880 0.229103970 H8 H 0.194273050 0.975641050 0.078226130 H9 H 0.033163640 0.942045210 0.093745540 H10 H 0.088098220 1.155302270 0.150305410 H11 H 0.024847180 1.068237940 0.252863210 H12 H 0.405594530 0.887649290 0.183217910 H13 H 0.315200180 0.828523400 0.480068120 H14 H 0.337944630 0.597729020 0.516120900 H15 H 0.469346280 0.686870870 0.559614400 H16 H 0.483073960 0.595630890 0.448025220 H17 H 0.083609870 0.775523910 -0.012866420 H18 H 0.017947670 0.663230030 0.072003470 H19 H 0.141390720 0.619535040 -0.011899900 H20 H 0.274565990 1.289334970 0.209016060 H21 H 0.322535010 1.261859460 0.337150730 H22 H 0.160630520 1.294498390 0.309360290 #END data_-98.461_art_19_4021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.045 _cell_length_b 7.6774 _cell_length_c 27.0955 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.697216450 0.779428050 0.126721100 O2 O 0.871038290 0.678391660 0.131575410 O3 O 0.496947470 0.541339480 0.120715260 O4 O 0.634548180 0.529954590 0.044353280 O5 O 0.754693030 0.566867740 -0.030050020 C1 C 0.854025130 0.395179910 0.168923530 C2 C 0.684927900 0.436472690 0.203375220 C3 C 0.610068620 0.624547890 0.202476790 C4 C 0.549167780 0.688638620 0.150798120 C5 C 0.647204980 0.467994440 0.094397220 C6 C 0.841228070 0.495694460 0.119259920 C7 C 1.003171510 0.450161770 0.083462500 C8 C 1.017541270 0.252407200 0.075543330 C9 C 1.042021600 0.157696800 0.124868030 C10 C 0.881766180 0.196397230 0.161790260 C11 C 0.982296970 0.560272320 0.036194450 C12 C 0.785440800 0.549365600 0.013223640 C13 C 1.136868880 0.528680320 -0.002490640 C14 C 0.918852970 0.102397500 0.210865450 C15 C 0.382033730 0.813120410 0.150788290 H1 H 1.134528460 0.492206100 0.101674710 H2 H 1.138319710 0.224027110 0.051566210 H3 H 0.891747820 0.203059330 0.056184670 H4 H 1.050289580 0.016983050 0.118674010 H5 H 1.178133120 0.196087730 0.141354170 H6 H 0.749585220 0.143320740 0.146372300 H7 H 0.983674650 0.446266130 0.186119690 H8 H 0.567003760 0.349682830 0.194124570 H9 H 0.725642200 0.405777670 0.241299070 H10 H 0.486302840 0.631012390 0.226765880 H11 H 0.715016600 0.716166560 0.216855410 H12 H 0.617446710 0.328629640 0.092440550 H13 H 0.992223610 0.696281900 0.048306120 H14 H 1.277481400 0.544627330 0.014000480 H15 H 1.122242730 0.621330120 -0.032709100 H16 H 1.127690880 0.398289770 -0.018404840 H17 H 0.799166570 0.112995840 0.236275500 H18 H 1.044390320 0.155799570 0.229300030 H19 H 0.944577290 -0.036250860 0.204487880 H20 H 0.254688530 0.742168390 0.161784040 H21 H 0.361288760 0.864870680 0.113707270 H22 H 0.406982850 0.919993100 0.176535570 #END data_-98.440_art_19_3265 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.0571 _cell_length_b 10.7902 _cell_length_c 10.5085 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.499365690 -0.595568830 0.290388370 O2 O 0.503767990 -0.667362690 0.407522860 O3 O 0.674805070 -0.587508800 0.259809350 O4 O 0.660037710 -0.450756420 0.425012720 O5 O 0.624902410 -0.304118460 0.564447330 C1 C 0.644657060 -0.807219700 0.438303390 C2 C 0.661246140 -0.836938130 0.295838380 C3 C 0.585525960 -0.777858390 0.201646100 C4 C 0.579762860 -0.635071780 0.209888330 C5 C 0.677826840 -0.578499810 0.392186360 C6 C 0.607203330 -0.672073360 0.459315530 C7 C 0.594945450 -0.638633730 0.600744020 C8 C 0.693436130 -0.666383820 0.675544490 C9 C 0.724913460 -0.802186200 0.659481690 C10 C 0.739968190 -0.839975080 0.519661650 C11 C 0.554248310 -0.504954810 0.611850880 C12 C 0.616681630 -0.411379780 0.536098010 C13 C 0.537446360 -0.460427950 0.748577480 C14 C 0.767798540 -0.977928280 0.510432470 C15 C 0.560651050 -0.570605590 0.083873000 H1 H 0.534991310 -0.700097610 0.637772520 H2 H 0.680889690 -0.646325970 0.776247000 H3 H 0.755872910 -0.605180730 0.644960620 H4 H 0.795629400 -0.820240710 0.712303460 H5 H 0.665918720 -0.861655910 0.702120700 H6 H 0.805174940 -0.786911190 0.482199640 H7 H 0.580763990 -0.864101510 0.472939880 H8 H 0.738556580 -0.808056380 0.268776480 H9 H 0.658213080 -0.937335510 0.282870800 H10 H 0.609952580 -0.802607220 0.105406330 H11 H 0.508127560 -0.814209780 0.214421370 H12 H 0.757042040 -0.597097450 0.419348920 H13 H 0.479880960 -0.505233700 0.563324680 H14 H 0.488682210 -0.525714590 0.800200310 H15 H 0.500440280 -0.369931510 0.748468640 H16 H 0.609545580 -0.450636300 0.800247240 H17 H 0.788808460 -1.005222150 0.413872670 H18 H 0.703558080 -1.036147020 0.540757570 H19 H 0.832880490 -0.999091850 0.572212990 H20 H 0.628188670 -0.581386390 0.023750730 H21 H 0.547506560 -0.472128770 0.100395060 H22 H 0.494304040 -0.610928580 0.036194890 #END data_-98.422_art_19_1079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.6531 _cell_length_b 8.1404 _cell_length_c 17.1383 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.467438270 0.998498420 0.351371900 O2 O 0.340039740 1.057569070 0.338943930 O3 O 0.409448170 0.757329860 0.413190050 O4 O 0.366413870 0.940430990 0.510766600 O5 O 0.357667120 1.133153870 0.600990990 C1 C 0.174554120 0.859771200 0.324002300 C2 C 0.256674140 0.724207260 0.286736360 C3 C 0.394813510 0.768049480 0.271231810 C4 C 0.467354880 0.825426670 0.344378680 C5 C 0.314322290 0.854334870 0.444914670 C6 C 0.248895100 0.964172140 0.384216260 C7 C 0.167424600 1.094659340 0.424769120 C8 C 0.049321690 1.017428500 0.460884010 C9 C -0.026152680 0.924019380 0.399134510 C10 C 0.050455060 0.789859420 0.357669830 C11 C 0.249924050 1.195358210 0.481105280 C12 C 0.325734330 1.089452410 0.537139680 C13 C 0.180044210 1.331505240 0.524802820 C14 C -0.029477200 0.705442310 0.294829240 C15 C 0.604592080 0.776050480 0.345947500 H1 H 0.136276580 1.178661970 0.378589960 H2 H -0.008832210 1.113993840 0.486438830 H3 H 0.074335190 0.934990730 0.509094590 H4 H -0.109298470 0.868489150 0.425855370 H5 H -0.060878430 1.011583090 0.355432920 H6 H 0.074916300 0.696329590 0.401338990 H7 H 0.149528750 0.948376790 0.278286750 H8 H 0.254684900 0.615678000 0.324370870 H9 H 0.214435620 0.687477700 0.231325780 H10 H 0.441398690 0.658377280 0.248445450 H11 H 0.403500930 0.863806800 0.226909870 H12 H 0.245852090 0.768927940 0.469403350 H13 H 0.321902050 1.253018250 0.444449860 H14 H 0.130588430 1.411041260 0.483577930 H15 H 0.246148530 1.405937550 0.558012210 H16 H 0.111882640 1.281962740 0.566156940 H17 H 0.017649200 0.599052730 0.269427970 H18 H -0.051838300 0.790880520 0.247452070 H19 H -0.118207690 0.662685660 0.319661000 H20 H 0.610848500 0.643123020 0.353096560 H21 H 0.651005890 0.835199800 0.395194920 H22 H 0.650772940 0.811891680 0.291722370 #END data_-98.328_art_19_4218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.4681 _cell_length_b 6.4648 _cell_length_c 30.7294 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.967115970 0.283516640 0.816090760 O2 O 0.936394300 0.469541140 0.841707500 O3 O 0.704354080 0.119886860 0.836376100 O4 O 0.862928090 0.084545800 0.899593180 O5 O 1.052930160 0.030236240 0.953305410 C1 C 0.633367230 0.575390700 0.855382530 C2 C 0.554122170 0.487028510 0.812772180 C3 C 0.687343590 0.388442750 0.780761440 C4 C 0.800228050 0.211527290 0.800505960 C5 C 0.737177760 0.212982520 0.876547320 C6 C 0.790971460 0.442032200 0.872780780 C7 C 0.866189230 0.521494180 0.916260640 C8 C 0.716980090 0.546527320 0.950289710 C9 C 0.568964600 0.689124770 0.933289090 C10 C 0.486836150 0.614640170 0.890169780 C11 C 1.025264470 0.384419240 0.930067290 C12 C 0.981664680 0.154375500 0.930009360 C13 C 1.114106030 0.448815170 0.972867900 C14 C 0.344306090 0.768264610 0.874297870 C15 C 0.845542780 0.038707010 0.769005850 H1 H 0.920088530 0.676144870 0.909552970 H2 H 0.773537070 0.610834610 0.980156110 H3 H 0.660697310 0.395621080 0.959238400 H4 H 0.462967430 0.703922870 0.957703580 H5 H 0.624172380 0.844992630 0.928623710 H6 H 0.418986550 0.466846130 0.896519410 H7 H 0.695863180 0.724958590 0.847932720 H8 H 0.453324570 0.370608830 0.820997410 H9 H 0.483634760 0.610797750 0.795664400 H10 H 0.610762010 0.325231280 0.753500450 H11 H 0.779585390 0.503186730 0.767407640 H12 H 0.612143930 0.201510420 0.894787180 H13 H 1.124559280 0.399881160 0.903971370 H14 H 1.151994060 0.612125540 0.971715150 H15 H 1.234105230 0.356758790 0.978476750 H16 H 1.025744300 0.425044500 1.000732080 H17 H 0.270916120 0.710639650 0.846069740 H18 H 0.405355800 0.916355000 0.865366250 H19 H 0.246563570 0.798523130 0.900018160 H20 H 0.723160850 -0.045161770 0.760964180 H21 H 0.939587090 -0.067830440 0.784306310 H22 H 0.904373880 0.101659450 0.739320110 #END data_-98.162_art_19_1838 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.4139 _cell_length_b 12.7568 _cell_length_c 17.9877 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.057379650 0.490744620 0.791786170 O2 O -0.236042280 0.499931860 0.742320880 O3 O 0.112437070 0.638660230 0.748315560 O4 O 0.169970610 0.528436110 0.650195180 O5 O 0.243580170 0.402828700 0.570199600 C1 C -0.339612580 0.671356250 0.701369790 C2 C -0.265439540 0.730340680 0.771658570 C3 C -0.176251080 0.662855530 0.834929270 C4 C 0.008859980 0.592722250 0.811551980 C5 C 0.032428760 0.607326850 0.679707030 C6 C -0.198828080 0.575623440 0.683132260 C7 C -0.263784650 0.518787090 0.611389760 C8 C -0.278434440 0.595470950 0.545715370 C9 C -0.428321640 0.685454530 0.563533600 C10 C -0.368288240 0.746169040 0.634196650 C11 C -0.120454190 0.423264650 0.599393860 C12 C 0.110582760 0.450158600 0.602974850 C13 C -0.170412290 0.358808910 0.529855590 C14 C -0.528855010 0.832564150 0.650108810 C15 C 0.172364150 0.576670410 0.871377450 H1 H -0.421216930 0.488372460 0.621630080 H2 H -0.332803550 0.553523300 0.496440960 H3 H -0.124032330 0.626596470 0.531471820 H4 H -0.435646860 0.739880570 0.516545730 H5 H -0.586288530 0.653679830 0.570354480 H6 H -0.217948260 0.784748200 0.623692970 H7 H -0.492133600 0.636194950 0.713422320 H8 H -0.146204970 0.787313130 0.755554960 H9 H -0.395994500 0.775428500 0.794012790 H10 H -0.122226760 0.715677810 0.878764020 H11 H -0.295561230 0.612351710 0.859321250 H12 H 0.049348700 0.674779820 0.642857530 H13 H -0.144153610 0.373017850 0.648144050 H14 H -0.334787280 0.336031750 0.529681240 H15 H -0.075303710 0.288067230 0.528657850 H16 H -0.137706740 0.402245800 0.478867360 H17 H -0.480752650 0.883774470 0.695602180 H18 H -0.680393300 0.798682400 0.664632100 H19 H -0.551242750 0.881711520 0.600944920 H20 H 0.253317280 0.650679560 0.880908230 H21 H 0.285122400 0.518301380 0.852838150 H22 H 0.099487970 0.550659510 0.922999530 #END data_-98.132_art_5_4568 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 22.5005 _cell_length_b 8.8569 _cell_length_c 9.3019 _cell_angle_alpha 90.0 _cell_angle_beta 51.8753 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.117329810 0.298922800 0.151863380 O2 O 0.166820740 0.167993410 0.086585440 O3 O 0.078167460 0.255055760 -0.023380680 O4 O 0.198366230 0.337646600 -0.246780930 O5 O 0.309145820 0.449897550 -0.430084470 C1 C 0.136584990 -0.050804810 -0.009431560 C2 C 0.050021330 -0.027351730 0.121424400 C3 C 0.020347360 0.106545520 0.254479000 C4 C 0.054184720 0.260718420 0.160459020 C5 C 0.152368770 0.206056170 -0.153655550 C6 C 0.180247190 0.101395450 -0.074392080 C7 C 0.266392570 0.080820310 -0.211610850 C8 C 0.288548290 -0.019049800 -0.373035280 C9 C 0.248293410 -0.171874100 -0.305428360 C10 C 0.161782310 -0.157791020 -0.170003020 C11 C 0.304756070 0.236957220 -0.262902360 C12 C 0.273252600 0.348457080 -0.325043480 C13 C 0.391149840 0.232221580 -0.397916860 C14 C 0.125354640 -0.314565260 -0.103126790 C15 C 0.000353610 0.393063900 0.255223050 H1 H 0.282670180 0.020253560 -0.137783320 H2 H 0.349658980 -0.036353300 -0.463988360 H3 H 0.275424560 0.037491060 -0.455384790 H4 H 0.264087970 -0.241157260 -0.421739650 H5 H 0.267924390 -0.233073220 -0.239110230 H6 H 0.142871520 -0.108164240 -0.243890330 H7 H 0.152999740 -0.103854900 0.068042580 H8 H 0.030349130 -0.013159890 0.040122950 H9 H 0.023251500 -0.129965560 0.202082490 H10 H -0.040867400 0.112325070 0.331003670 H11 H 0.030681320 0.090472070 0.353802850 H12 H 0.152780520 0.144165440 -0.255749070 H13 H 0.288161330 0.285763580 -0.134458110 H14 H 0.413163940 0.156921900 -0.347565140 H15 H 0.414215900 0.344800760 -0.414999060 H16 H 0.411683220 0.193264640 -0.532870490 H17 H 0.063922020 -0.310134780 -0.020797140 H18 H 0.139178300 -0.367062990 -0.020449230 H19 H 0.146225250 -0.389021340 -0.219245270 H20 H -0.044090640 0.382115220 0.240996660 H21 H 0.030903670 0.498119680 0.190819630 H22 H -0.024867090 0.394847910 0.399921290 #END data_-97.967_art_19_2128 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 11.1685 _cell_length_b 12.3466 _cell_length_c 10.8055 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.272790330 0.265618380 0.022523810 O2 O 0.224780240 0.354933390 0.095101380 O3 O 0.228570360 0.132420590 0.166188770 O4 O 0.386612260 0.213221950 0.264024640 O5 O 0.554899010 0.288187470 0.327587480 C1 C 0.063144570 0.319131080 0.235815090 C2 C 0.007438580 0.225302670 0.160520060 C3 C 0.066450350 0.199137140 0.035501880 C4 C 0.201452270 0.172934880 0.044229940 C5 C 0.258226460 0.212434220 0.252036450 C6 C 0.201623980 0.323116520 0.222721260 C7 C 0.259449690 0.412611390 0.301607640 C8 C 0.220136870 0.404237120 0.437553450 C9 C 0.083464000 0.407367100 0.448164520 C10 C 0.021141170 0.318182370 0.372594790 C11 C 0.395777000 0.412727170 0.279250690 C12 C 0.453113480 0.301780420 0.295619190 C13 C 0.464280030 0.499401550 0.351698170 C14 C -0.115411390 0.328509080 0.383957750 C15 C 0.245103420 0.089147910 -0.047940410 H1 H 0.224689980 0.489464140 0.265406510 H2 H 0.258853010 0.471316450 0.489958570 H3 H 0.255073450 0.329963720 0.480049800 H4 H 0.056819610 0.400332140 0.545338640 H5 H 0.051232150 0.486684890 0.416471260 H6 H 0.046663270 0.239773190 0.412857720 H7 H 0.033269540 0.395845960 0.194767600 H8 H 0.009114820 0.151740320 0.216944480 H9 H -0.086803230 0.243680890 0.143362470 H10 H 0.020987050 0.128479340 -0.003430560 H11 H 0.055499470 0.265510190 -0.030373260 H12 H 0.224535360 0.183805780 0.341045770 H13 H 0.407147880 0.429327800 0.180231760 H14 H 0.425452810 0.579342870 0.334699290 H15 H 0.557804220 0.500655000 0.323067170 H16 H 0.462837000 0.483905050 0.451173140 H17 H -0.162375780 0.260450540 0.341507680 H18 H -0.147151590 0.403033230 0.339818870 H19 H -0.141939390 0.331523460 0.481310910 H20 H 0.207155720 0.010548710 -0.023631760 H21 H 0.342456450 0.083808680 -0.043646090 H22 H 0.217441640 0.111025310 -0.141516760 #END data_-97.942_art_19_1561 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 15.1707 _cell_length_b 6.9567 _cell_length_c 14.1114 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.651067230 0.260030390 0.471164780 O2 O 0.575344570 0.356619430 0.512932470 O3 O 0.739059680 0.531389250 0.463203280 O4 O 0.643129280 0.598429520 0.342672800 O5 O 0.555794920 0.612656030 0.217987960 C1 C 0.600413090 0.632818580 0.611369400 C2 C 0.691716280 0.568792430 0.648467720 C3 C 0.724479310 0.370330620 0.615961750 C4 C 0.728622280 0.345775020 0.507240530 C5 C 0.659942910 0.624353300 0.442269780 C6 C 0.583730860 0.565016110 0.507996620 C7 C 0.495054610 0.635046520 0.468067110 C8 C 0.485578510 0.853991190 0.478265470 C9 C 0.496841000 0.915237770 0.581783860 C10 C 0.585278400 0.851588070 0.624751640 C11 C 0.483048480 0.555360420 0.366948640 C12 C 0.561334790 0.595201890 0.302373030 C13 C 0.396360840 0.613039770 0.319262420 C14 C 0.590759380 0.911654960 0.729278930 C15 C 0.803438960 0.219675880 0.472385400 H1 H 0.444012420 0.568645310 0.512383430 H2 H 0.420643190 0.898014110 0.452783890 H3 H 0.533626580 0.928920750 0.433391130 H4 H 0.490728510 1.071574820 0.587785430 H5 H 0.442900040 0.853934340 0.623969070 H6 H 0.637967570 0.927678040 0.586682840 H7 H 0.549661210 0.557567060 0.652587620 H8 H 0.740837180 0.675582230 0.627237740 H9 H 0.690421260 0.569386910 0.725879100 H10 H 0.790954770 0.349837210 0.644173250 H11 H 0.683469490 0.254837650 0.644359140 H12 H 0.672816370 0.777677220 0.451154480 H13 H 0.483634340 0.398447090 0.374466910 H14 H 0.340457380 0.575717950 0.364598130 H15 H 0.389202760 0.538156500 0.251892000 H16 H 0.393726000 0.766917450 0.304280750 H17 H 0.655890180 0.885602370 0.759549050 H18 H 0.542403250 0.833109390 0.771975580 H19 H 0.576710600 1.065061980 0.736846880 H20 H 0.865792930 0.293547470 0.484947790 H21 H 0.796076020 0.194722970 0.396520910 H22 H 0.803434360 0.082478200 0.509872990 #END data_-97.863_art_19_4264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.5471 _cell_length_b 9.5673 _cell_length_c 14.6471 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.506186670 0.352654700 0.650954620 O2 O 0.541117170 0.360131390 0.554941310 O3 O 0.290749900 0.327705700 0.625566400 O4 O 0.313195950 0.559019200 0.589776260 O5 O 0.352158380 0.784691680 0.577850030 C1 C 0.411438650 0.240251240 0.445278670 C2 C 0.368403510 0.121730900 0.510021670 C3 C 0.425300900 0.122338300 0.606658320 C4 C 0.402881390 0.259475900 0.659962700 C5 C 0.312989650 0.419324540 0.553223170 C6 C 0.430795260 0.380773060 0.496611360 C7 C 0.467689060 0.501743700 0.432794410 C8 C 0.373029570 0.516055400 0.353591320 C9 C 0.361914140 0.378498380 0.300755270 C10 C 0.322996230 0.254328810 0.361207210 C11 C 0.489118390 0.634904210 0.490016410 C12 C 0.379180290 0.668624710 0.553666270 C13 C 0.527990970 0.763457290 0.434442090 C14 C 0.318089080 0.119375520 0.304597600 C15 C 0.385055830 0.240741580 0.761967920 H1 H 0.559614620 0.472972790 0.403169140 H2 H 0.404624190 0.599019660 0.307666690 H3 H 0.279579000 0.548468510 0.378806620 H4 H 0.293358010 0.389938000 0.245129330 H5 H 0.453450530 0.355033550 0.268483960 H6 H 0.226595120 0.274698350 0.386381180 H7 H 0.506522840 0.214484260 0.419854090 H8 H 0.265126310 0.125490600 0.516561560 H9 H 0.391034110 0.021306880 0.478466420 H10 H 0.381623220 0.036984950 0.645085280 H11 H 0.527305190 0.102688950 0.605293910 H12 H 0.229128250 0.413436380 0.509717340 H13 H 0.566864240 0.609562700 0.536909870 H14 H 0.610585550 0.739542680 0.392094200 H15 H 0.552069440 0.849493230 0.479983170 H16 H 0.451521710 0.799713040 0.390120960 H17 H 0.278932780 0.031730810 0.343094030 H18 H 0.412969340 0.089682080 0.281181640 H19 H 0.258742300 0.134025630 0.244133410 H20 H 0.294990330 0.187835060 0.774139110 H21 H 0.382700340 0.342845600 0.794981700 H22 H 0.462185580 0.178457120 0.790442960 #END data_-97.775_art_19_2316 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 16.9624 _cell_length_b 14.5816 _cell_length_c 5.835 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.397217160 0.328167310 0.205408340 O2 O 0.351565980 0.243944620 0.187677190 O3 O 0.359612050 0.386139050 -0.147353040 O4 O 0.443918510 0.273438020 -0.266426560 O5 O 0.539436160 0.175002350 -0.338253630 C1 C 0.232496360 0.245362520 -0.034883710 C2 C 0.212065560 0.347206970 0.008997410 C3 C 0.267196640 0.400092920 0.171078810 C4 C 0.354646810 0.399381850 0.097080700 C5 C 0.362875460 0.294497800 -0.215353410 C6 C 0.322930270 0.228836950 -0.044691600 C7 C 0.344560450 0.128774920 -0.099192380 C8 C 0.302983630 0.095533790 -0.317930040 C9 C 0.213558320 0.107332610 -0.297555550 C10 C 0.188604810 0.206655820 -0.246992250 C11 C 0.435007690 0.118448980 -0.097242730 C12 C 0.477045180 0.188455520 -0.247357710 C13 C 0.464485510 0.021225220 -0.146772230 C14 C 0.098697700 0.212824410 -0.220790300 C15 C 0.399562280 0.486463800 0.153116620 H1 H 0.321708140 0.087790880 0.043853910 H2 H 0.317053040 0.023333390 -0.346711770 H3 H 0.325003190 0.132507870 -0.468691810 H4 H 0.184843920 0.084166680 -0.455308550 H5 H 0.191614130 0.062706720 -0.160032560 H6 H 0.205113300 0.248660000 -0.395823070 H7 H 0.213394910 0.205440210 0.114651970 H8 H 0.210921250 0.383371810 -0.155252330 H9 H 0.152382970 0.351264690 0.078680090 H10 H 0.247350980 0.471416650 0.176199850 H11 H 0.264011250 0.373583220 0.345923880 H12 H 0.332037980 0.291023090 -0.379323020 H13 H 0.453507010 0.137052210 0.076763640 H14 H 0.436439290 -0.027831710 -0.030797080 H15 H 0.528104720 0.017622290 -0.122725670 H16 H 0.452243850 0.000369660 -0.322938460 H17 H 0.078153750 0.283555510 -0.207030740 H18 H 0.078921220 0.175789720 -0.067925570 H19 H 0.069385180 0.182088650 -0.368980880 H20 H 0.377234430 0.542016880 0.045990050 H21 H 0.461994340 0.476494610 0.116327480 H22 H 0.391939950 0.504376810 0.333340600 #END data_-97.669_art_19_4878 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 18.5595 _cell_length_b 9.5688 _cell_length_c 8.614 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.606118670 0.890695520 0.360453110 O2 O 0.662026780 0.889359550 0.478940800 O3 O 0.510878670 0.915618000 0.531738970 O4 O 0.539396610 0.686886550 0.577868460 O5 O 0.566266820 0.462448250 0.578617070 C1 C 0.641385820 1.014901440 0.716181860 C2 C 0.592649740 1.129028540 0.644590850 C3 C 0.581419180 1.122913860 0.467890730 C4 C 0.550805340 0.982484250 0.408874000 C5 C 0.552170500 0.828681150 0.626535870 C6 C 0.632004000 0.871513630 0.633963510 C7 C 0.677401710 0.754837540 0.708138290 C8 C 0.663364340 0.744707070 0.883586550 C9 C 0.677415390 0.885284630 0.962933550 C10 C 0.632345030 1.005347990 0.894829110 C11 C 0.666555070 0.618458050 0.615771080 C12 C 0.587655500 0.580077570 0.592971490 C13 C 0.709693360 0.493716410 0.676935960 C14 C 0.650984640 1.143600390 0.975880450 C15 C 0.500675610 0.994823380 0.270527450 H1 H 0.733841290 0.786059080 0.692743600 H2 H 0.698441130 0.664865720 0.933660800 H3 H 0.608009650 0.710106000 0.906499420 H4 H 0.666562640 0.876767940 1.087503300 H5 H 0.734804610 0.911364580 0.951827630 H6 H 0.575404720 0.982759850 0.919237580 H7 H 0.697711840 1.042887540 0.692779020 H8 H 0.539651750 1.124125560 0.699935690 H9 H 0.615081390 1.231450080 0.672996540 H10 H 0.543439220 1.205513850 0.436253940 H11 H 0.631492710 1.143364650 0.405243000 H12 H 0.528721480 0.836622200 0.742416420 H13 H 0.685231140 0.641464240 0.497705260 H14 H 0.766779780 0.520798270 0.686128520 H15 H 0.704220500 0.405149720 0.598332870 H16 H 0.690748960 0.459658390 0.790822870 H17 H 0.615152620 1.228517910 0.941228190 H18 H 0.706347420 1.175384590 0.949538610 H19 H 0.646623200 1.132239280 1.101847560 H20 H 0.451089890 1.046281410 0.307416890 H21 H 0.487573910 0.890780700 0.227337270 H22 H 0.525988590 1.055859860 0.178457490 #END data_-97.604_art_4_1152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 19.6855 _cell_length_b 11.0395 _cell_length_c 6.5553 _cell_angle_alpha 90.0 _cell_angle_beta 147.5926 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.993333810 0.278193400 -0.338677030 O2 O 1.057014150 0.267762430 0.018958830 O3 O 1.129328970 0.149658040 -0.166899040 O4 O 1.258662850 0.314723980 0.193724130 O5 O 1.355496620 0.491592650 0.449901190 C1 C 1.167108920 0.083109760 0.376116610 C2 C 1.080445200 -0.000762630 0.028968300 C3 C 0.966119510 0.059183210 -0.365564560 C4 C 1.001263400 0.165238690 -0.419460700 C5 C 1.221530710 0.201758090 0.191644040 C6 C 1.180962830 0.210720230 0.313741110 C7 C 1.271655870 0.293760090 0.662697380 C8 C 1.400829920 0.232544970 1.023410250 C9 C 1.384828960 0.110464620 1.090693680 C10 C 1.296596600 0.023029750 0.752273640 C11 C 1.275765270 0.419038090 0.569425860 C12 C 1.303443830 0.412696050 0.411920050 C13 C 1.362061370 0.511250350 0.893702500 C14 C 1.281375500 -0.095508080 0.833705660 C15 C 0.917008840 0.177685900 -0.819326830 H1 H 1.228422990 0.306600290 0.703791690 H2 H 1.461136740 0.291748100 1.268036650 H3 H 1.450434170 0.220118150 1.003542670 H4 H 1.477447030 0.067488670 1.346402280 H5 H 1.346627210 0.126048120 1.147443680 H6 H 1.342114930 0.000522910 0.721725680 H7 H 1.119951120 0.101023500 0.402761010 H8 H 1.137576610 -0.044760530 0.055870300 H9 H 1.044773840 -0.072963170 0.037012860 H10 H 0.918057830 -0.009988140 -0.578387910 H11 H 0.897664460 0.092885140 -0.427729550 H12 H 1.304555570 0.143146030 0.390664220 H13 H 1.178307670 0.453416860 0.328663570 H14 H 1.337363920 0.518880050 0.992599380 H15 H 1.351498660 0.599926940 0.795985160 H16 H 1.461916140 0.486198890 1.135122700 H17 H 1.229479620 -0.164164180 0.616190960 H18 H 1.230741820 -0.079840290 0.848800880 H19 H 1.374195830 -0.133442370 1.106844000 H20 H 0.934075940 0.101054430 -0.877506330 H21 H 0.940338000 0.261188640 -0.840663850 H22 H 0.817409340 0.178975200 -1.026988780 #END data_-97.424_art_19_4909 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 23.7038 _cell_length_b 6.5279 _cell_length_c 9.5984 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.775901030 0.720286510 0.090107210 O2 O 0.805063070 0.524065840 0.090602760 O3 O 0.856038550 0.916754060 0.056334170 O4 O 0.869243500 0.826343960 0.284165060 O5 O 0.866916570 0.757054850 0.508907790 C1 C 0.890481410 0.490652820 -0.041960120 C2 C 0.874471000 0.647848190 -0.155804690 C3 C 0.815376080 0.743673190 -0.145296780 C4 C 0.803508620 0.851690670 -0.005108140 C5 C 0.881369490 0.770812760 0.142120140 C6 C 0.865937020 0.549305430 0.102753330 C7 C 0.883613330 0.400321930 0.218918650 C8 C 0.948015230 0.374253170 0.223518190 C9 C 0.970581390 0.303964990 0.081889280 C10 C 0.954901700 0.449754680 -0.037804690 C11 C 0.855746300 0.466573910 0.356868150 C12 C 0.865548780 0.691104280 0.392268130 C13 C 0.869494740 0.328703870 0.481330480 C14 C 0.977096120 0.366357380 -0.176963000 C15 C 0.766000360 1.039234060 -0.015759100 H1 H 0.865488310 0.251305740 0.190724520 H2 H 0.958998500 0.261605030 0.303205310 H3 H 0.968575300 0.517605370 0.254917740 H4 H 1.016519690 0.287900600 0.086434960 H5 H 0.953820160 0.150876960 0.058739690 H6 H 0.976154070 0.596652640 -0.018483530 H7 H 0.869635070 0.344957250 -0.066713610 H8 H 0.905396990 0.772253170 -0.154787640 H9 H 0.877998330 0.574171930 -0.257639170 H10 H 0.811416230 0.857406320 -0.228371960 H11 H 0.782313880 0.629639550 -0.161727960 H12 H 0.926782730 0.792016340 0.129958670 H13 H 0.810160460 0.458606210 0.338051320 H14 H 0.859864870 0.168950780 0.456605440 H15 H 0.844561080 0.374293660 0.571503170 H16 H 0.913842420 0.339156280 0.511261340 H17 H 0.971582600 0.475291880 -0.262168680 H18 H 0.955379310 0.224299860 -0.205460780 H19 H 1.022148460 0.332112420 -0.169337270 H20 H 0.788924830 1.160027110 -0.070225350 H21 H 0.755306490 1.092913580 0.088511230 H22 H 0.727481390 1.002842290 -0.072891890 #END data_-97.411_art_19_1063 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 27.8158 _cell_length_b 6.5493 _cell_length_c 8.1398 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.205311030 0.752699000 0.531756340 O2 O 0.174529520 0.573523190 0.543016100 O3 O 0.175879490 0.909723990 0.765835980 O4 O 0.112207590 0.962415730 0.593292510 O5 O 0.060162620 1.032885480 0.397028300 C1 C 0.148539260 0.462277540 0.809711760 C2 C 0.193398490 0.538231770 0.903804020 C3 C 0.233780810 0.633188330 0.799912440 C4 C 0.217511450 0.815186130 0.692717840 C5 C 0.132110550 0.827128830 0.714992000 C6 C 0.135923480 0.602289630 0.661756150 C7 C 0.090059730 0.535156560 0.571161850 C8 C 0.047609630 0.512605270 0.690604660 C9 C 0.060023030 0.363871990 0.829407600 C10 C 0.105217280 0.425950930 0.925994260 C11 C 0.081461060 0.678152330 0.423621490 C12 C 0.082184490 0.903522730 0.469369850 C13 C 0.036930710 0.626168330 0.321337230 C14 C 0.116475160 0.266750860 1.058994800 C15 C 0.255100580 0.980620390 0.670543590 H1 H 0.097778690 0.383066770 0.521140300 H2 H 0.016178790 0.457061000 0.623669730 H3 H 0.037322540 0.661381320 0.741663520 H4 H 0.029630660 0.350843210 0.914226480 H5 H 0.065537020 0.211037400 0.777221380 H6 H 0.097365520 0.570763970 0.988696890 H7 H 0.157402550 0.315322390 0.752342220 H8 H 0.182113240 0.651444830 0.994803340 H9 H 0.208670680 0.410510960 0.972593220 H10 H 0.261684000 0.687540730 0.883841240 H11 H 0.250415880 0.520316250 0.719108910 H12 H 0.108091580 0.838139790 0.820673590 H13 H 0.113196370 0.660797160 0.344883080 H14 H 0.037954800 0.466155310 0.283098130 H15 H 0.035605390 0.721879770 0.211958010 H16 H 0.003696710 0.652420800 0.389528260 H17 H 0.145492430 0.315502280 1.140318240 H18 H 0.126927270 0.120906180 1.003663680 H19 H 0.084784450 0.239009110 1.135292920 H20 H 0.260621550 1.057764620 0.787833770 H21 H 0.242431140 1.091740250 0.580696390 H22 H 0.288992890 0.914432340 0.629039150 #END data_-97.208_art_19_1937 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 19.989 _cell_length_b 10.4595 _cell_length_c 7.1486 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.630723860 -0.429090810 0.522851010 O2 O 0.646720590 -0.555425370 0.450133420 O3 O 0.587019040 -0.500855100 0.803729880 O4 O 0.501822550 -0.558668340 0.607760140 O5 O 0.420813440 -0.580410450 0.400880550 C1 C 0.673102250 -0.722810110 0.667874970 C2 C 0.703697670 -0.634920770 0.819312470 C3 C 0.708425320 -0.491892310 0.771532910 C4 C 0.640860330 -0.429951510 0.718600490 C5 C 0.562771020 -0.601429690 0.694960760 C6 C 0.615318240 -0.656362060 0.559766400 C7 C 0.582011610 -0.744198370 0.414572020 C8 C 0.559464100 -0.870738660 0.503750420 C9 C 0.618351210 -0.937955610 0.599119460 C10 C 0.652783970 -0.854935020 0.748215190 C11 C 0.527180930 -0.668879810 0.310384150 C12 C 0.477952840 -0.602606400 0.440781900 C13 C 0.490437680 -0.745434230 0.159541740 C14 C 0.712622470 -0.926385490 0.833078180 C15 C 0.633348100 -0.291729860 0.779100650 H1 H 0.620978620 -0.767112680 0.311782830 H2 H 0.538495400 -0.932832540 0.395751800 H3 H 0.519058910 -0.854360480 0.604854950 H4 H 0.601402290 -1.027270420 0.663397820 H5 H 0.655314660 -0.964867700 0.492515720 H6 H 0.616543210 -0.838483620 0.861284340 H7 H 0.711234670 -0.739547110 0.560103590 H8 H 0.674377610 -0.644428950 0.947796120 H9 H 0.754034720 -0.668886750 0.852140450 H10 H 0.727974110 -0.442127580 0.894459750 H11 H 0.743388470 -0.474626400 0.656847310 H12 H 0.547656010 -0.675839530 0.793334810 H13 H 0.553137440 -0.589198950 0.241976840 H14 H 0.526276780 -0.787772620 0.061957080 H15 H 0.456813940 -0.683164640 0.081523570 H16 H 0.460079340 -0.821940940 0.219485990 H17 H 0.734289590 -0.875599620 0.951929890 H18 H 0.752103190 -0.940181770 0.728758630 H19 H 0.697273670 -1.020899950 0.882408090 H20 H 0.630132950 -0.288075080 0.931363310 H21 H 0.587493780 -0.252254630 0.720067050 H22 H 0.676177070 -0.235499920 0.732288580 #END data_-97.155_art_19_5472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.9126 _cell_length_b 10.0275 _cell_length_c 11.5217 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.604563200 0.112969160 0.900858900 O2 O 0.697362090 0.145056780 0.966911410 O3 O 0.691046810 0.018825100 0.745114680 O4 O 0.727481880 0.238707110 0.711991120 O5 O 0.733771600 0.456033000 0.683821620 C1 C 0.847995860 0.007453540 0.942526100 C2 C 0.788620550 -0.122602810 0.914742860 C3 C 0.669781850 -0.115445390 0.920059370 C4 C 0.621863520 -0.007805090 0.840557500 C5 C 0.763781940 0.118569490 0.767015750 C6 C 0.790629740 0.132994810 0.896517800 C7 C 0.850773220 0.262971750 0.918269040 C8 C 0.961816300 0.253581980 0.871006420 C9 C 1.018551660 0.133782030 0.923430250 C10 C 0.962496140 0.000695430 0.902367870 C11 C 0.786408040 0.381837170 0.873576810 C12 C 0.749774600 0.364869110 0.748854090 C13 C 0.837361480 0.518163180 0.891314170 C14 C 1.021579330 -0.114085210 0.960620870 C15 C 0.517700290 -0.044818030 0.788996220 H1 H 0.856236180 0.273404230 1.012875330 H2 H 1.003614790 0.345218210 0.891890600 H3 H 0.961550240 0.246483470 0.775971060 H4 H 1.097143510 0.127705330 0.888169190 H5 H 1.027047580 0.149193030 1.017310320 H6 H 0.962859310 -0.018212620 0.808417170 H7 H 0.848160630 0.021102800 1.037064090 H8 H 0.810438080 -0.156227700 0.827779690 H9 H 0.814009310 -0.200282060 0.974843120 H10 H 0.639290140 -0.212413990 0.893257450 H11 H 0.642489990 -0.097204000 1.008380780 H12 H 0.833369050 0.089963840 0.719327320 H13 H 0.714299610 0.379876690 0.923855810 H14 H 0.859078150 0.531430260 0.982327520 H15 H 0.783792900 0.597362280 0.867101880 H16 H 0.906585610 0.529989370 0.837869380 H17 H 0.989711610 -0.211534960 0.938085690 H18 H 1.019582610 -0.104298900 1.055279070 H19 H 1.102831550 -0.113404270 0.933876230 H20 H 0.528733510 -0.125339060 0.726522010 H21 H 0.485151740 0.041250960 0.744132690 H22 H 0.464678510 -0.077543880 0.857026490 #END data_-97.080_art_19_863 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.6011 _cell_length_b 6.4603 _cell_length_c 30.0854 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.200019790 3.953556240 0.936327160 O2 O 0.163469540 3.760975780 0.912976570 O3 O -0.053150710 4.121610520 0.913386770 O4 O 0.102462870 4.129435850 0.848365000 O5 O 0.289714210 4.157910780 0.792733140 C1 C -0.137659790 3.664081700 0.900758020 C2 C -0.211852510 3.769526660 0.942919780 C3 C -0.077321890 3.872504230 0.974018530 C4 C 0.038748650 4.037685360 0.951236600 C5 C -0.024638530 4.014250860 0.873804510 C6 C 0.020978750 3.784630280 0.880984320 C7 C 0.091483460 3.687956700 0.837807690 C8 C -0.056447960 3.658396310 0.803578490 C9 C -0.205972990 3.528085120 0.823077890 C10 C -0.283427380 3.619975770 0.865963980 C11 C 0.251752120 3.813316660 0.821638400 C12 C 0.216247080 4.044729790 0.818335780 C13 C 0.336123610 3.731303190 0.778925130 C14 C -0.427938100 3.478058560 0.884472580 C15 C 0.089318630 4.218371870 0.980768980 H1 H 0.139621010 3.533511410 0.846889880 H2 H -0.003525980 3.582077030 0.774060890 H3 H -0.107086810 3.808480920 0.792269040 H4 H -0.310972300 3.509985700 0.798472740 H5 H -0.156628040 3.371704840 0.830096200 H6 H -0.345472120 3.768302390 0.857354850 H7 H -0.080906730 3.514575380 0.910517150 H8 H -0.307276660 3.887373070 0.932878290 H9 H -0.284661040 3.654669390 0.962210670 H10 H -0.149988060 3.947752410 1.000907840 H11 H 0.009852360 3.758368070 0.989265900 H12 H -0.147377580 4.025193200 0.855114820 H13 H 0.349242590 3.802064800 0.848405670 H14 H 0.368161420 3.567107740 0.782482620 H15 H 0.456753890 3.816111430 0.771792300 H16 H 0.249597430 3.749794900 0.750228010 H17 H -0.497629720 3.547909260 0.912427920 H18 H -0.372530050 3.330570740 0.895720710 H19 H -0.525348310 3.443752380 0.858759930 H20 H -0.028022270 4.309968770 0.987793800 H21 H 0.184742650 4.315603050 0.963560910 H22 H 0.145642730 4.162664440 1.011914250 #END data_-97.002_art_19_2542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.7968 _cell_length_b 16.5136 _cell_length_c 6.5474 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.540232770 0.320944170 0.972035950 O2 O 0.576725960 0.280398620 0.790240570 O3 O 0.689961310 0.335591950 1.127220180 O4 O 0.667529730 0.199658620 1.173980640 O5 O 0.621219440 0.074540030 1.239448640 C1 C 0.738469550 0.310164310 0.677514640 C2 C 0.740748170 0.398236740 0.757581010 C3 C 0.647008530 0.430178250 0.855708360 C4 C 0.609849130 0.378431450 1.036028560 C5 C 0.708532650 0.259962280 1.040727870 C6 C 0.676684420 0.253838750 0.816042330 C7 C 0.677245970 0.165118060 0.744721910 C8 C 0.781290740 0.133531430 0.718873980 C9 C 0.838594700 0.187339240 0.571581040 C10 C 0.841744770 0.276623360 0.637806490 C11 C 0.611576720 0.114704780 0.886578480 C12 C 0.634982020 0.125536630 1.112162260 C13 C 0.604890370 0.024885780 0.830489650 C14 C 0.897238730 0.327380360 0.479930450 C15 C 0.560792490 0.426229880 1.204632690 H1 H 0.643323790 0.164933100 0.593136210 H2 H 0.779172180 0.071587960 0.660445430 H3 H 0.818352950 0.130272680 0.866928800 H4 H 0.912743980 0.164527540 0.556190340 H5 H 0.805823200 0.183418340 0.419055670 H6 H 0.882222240 0.279839110 0.782139240 H7 H 0.699661300 0.309765610 0.531141210 H8 H 0.799000230 0.403775050 0.870096950 H9 H 0.759611540 0.438536850 0.631349130 H10 H 0.661369910 0.491258760 0.912691150 H11 H 0.588472630 0.434950930 0.744020060 H12 H 0.786868340 0.251439790 1.049983650 H13 H 0.539027180 0.141208730 0.871714370 H14 H 0.583772810 0.017987620 0.670440410 H15 H 0.551003790 -0.005084040 0.925787590 H16 H 0.673643910 -0.006495390 0.854093850 H17 H 0.909114410 0.389467640 0.531399660 H18 H 0.857846950 0.329789080 0.334809320 H19 H 0.968325160 0.300662200 0.449690130 H20 H 0.615089370 0.462997740 1.282588730 H21 H 0.528495640 0.384565010 1.314425120 H22 H 0.504778890 0.465531070 1.141220830 #END data_-96.901_art_20_3875 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 5 -x,+y,1/2-z 6 1/2-x,1/2+y,1/2-z 7 -x,-y,1/2+z 8 1/2-x,1/2-y,1/2+z _cell_length_a 18.4044 _cell_length_b 8.88 _cell_length_c 17.7817 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.066582180 0.133753320 0.446932720 O2 O -0.112098650 0.263945250 0.462862730 O3 O -0.058809780 0.176059020 0.318731870 O4 O -0.176089290 0.092235610 0.325709300 O5 O -0.281301350 -0.020881000 0.343713270 C1 C -0.101845080 0.481352390 0.383263540 C2 C -0.020811880 0.458774210 0.363247440 C3 C 0.018152760 0.326191970 0.401524820 C4 C -0.018280350 0.171777830 0.388084060 C5 C -0.130576270 0.224092160 0.326613290 C6 C -0.142093440 0.329152980 0.394381840 C7 C -0.223583720 0.348810670 0.410759490 C8 C -0.260281720 0.447219150 0.350674230 C9 C -0.222266820 0.600069240 0.344301790 C10 C -0.140741590 0.586871720 0.326629000 C11 C -0.258171010 0.192778560 0.423532100 C12 C -0.241816280 0.081020760 0.360851540 C13 C -0.339529600 0.196656290 0.441324260 C14 C -0.105698910 0.743664450 0.323698090 C15 C 0.034108410 0.040391590 0.382785780 H1 H -0.226931750 0.409825510 0.464310070 H2 H -0.317315640 0.463914050 0.365526460 H3 H -0.260355640 0.390160910 0.295938040 H4 H -0.248573750 0.668305930 0.300847350 H5 H -0.229052100 0.661664400 0.397390180 H6 H -0.135458890 0.536761390 0.270384050 H7 H -0.104826460 0.534898960 0.438824420 H8 H -0.015973670 0.443945970 0.302372420 H9 H 0.008839010 0.561678660 0.377124090 H10 H 0.073462140 0.320878700 0.379211490 H11 H 0.022521360 0.343014740 0.462209630 H12 H -0.143580470 0.285030550 0.275025790 H13 H -0.229839400 0.145056460 0.472282930 H14 H -0.350101240 0.272196700 0.488648520 H15 H -0.358583170 0.084295980 0.456041680 H16 H -0.371583220 0.234513750 0.393235120 H17 H -0.049519010 0.739741070 0.304109060 H18 H -0.106097580 0.796694410 0.379312320 H19 H -0.135805370 0.817073540 0.285398070 H20 H 0.065669430 0.051099060 0.331123160 H21 H 0.003620840 -0.064813940 0.380943090 H22 H 0.070759260 0.039673260 0.431024890 #END data_-96.564_art_19_2227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.5527 _cell_length_b 10.3216 _cell_length_c 10.6029 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.197620480 0.696823480 0.478795330 O2 O 0.227578380 0.826096460 0.518062180 O3 O 0.273250600 0.705243440 0.283219930 O4 O 0.142903100 0.840604770 0.246013370 O5 O 0.001664210 0.944149560 0.223955830 C1 C 0.378820090 0.913376620 0.436213710 C2 C 0.432269330 0.781893210 0.421439760 C3 C 0.376143250 0.661238890 0.467076000 C4 C 0.274039850 0.642751580 0.404824210 C5 C 0.244317480 0.834918250 0.286066020 C6 C 0.265988860 0.901612300 0.412856520 C7 C 0.212037460 1.032401630 0.421074850 C8 C 0.259970330 1.133568410 0.334175430 C9 C 0.369777560 1.148968180 0.364688600 C10 C 0.427631040 1.021174110 0.355685730 C11 C 0.100615890 1.010386640 0.401143650 C12 C 0.076979880 0.933317610 0.282505770 C13 C 0.037940930 1.133536690 0.408525000 C14 C 0.536103220 1.042864220 0.391714590 C15 C 0.244390780 0.502661890 0.384270280 H1 H 0.221709120 1.066146330 0.518431960 H2 H 0.222487810 1.226489550 0.345962750 H3 H 0.250377320 1.106793390 0.234775970 H4 H 0.403068840 1.220401480 0.301319980 H5 H 0.377473260 1.188112740 0.460489040 H6 H 0.426074450 0.989688320 0.256694350 H7 H 0.384079760 0.943051400 0.535412730 H8 H 0.450658270 0.767712370 0.321919950 H9 H 0.502310150 0.786201240 0.472286930 H10 H 0.421159160 0.576260800 0.445096570 H11 H 0.365444480 0.662630450 0.569176980 H12 H 0.286305860 0.883074940 0.211762870 H13 H 0.077569250 0.945606770 0.477665760 H14 H 0.052411600 1.184907390 0.496815370 H15 H -0.040177780 1.108952310 0.404629110 H16 H 0.052901880 1.199214430 0.330093240 H17 H 0.581453600 0.957242200 0.374627640 H18 H 0.542915010 1.068443750 0.491594640 H19 H 0.567475540 1.122400820 0.336637060 H20 H 0.291828550 0.460668690 0.311878810 H21 H 0.168051580 0.498510860 0.352085440 H22 H 0.252165020 0.447644080 0.471592110 #END data_-96.417_art_19_1056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.5641 _cell_length_b 17.6601 _cell_length_c 8.8021 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.928134810 0.030346420 -0.044242130 O2 O 0.908623110 0.092729310 0.061727070 O3 O 1.116682660 -0.022599220 0.081866970 O4 O 1.223814320 0.081165910 -0.021041570 O5 O 1.310404740 0.174892740 -0.157152540 C1 C 0.974293170 0.074681520 0.322535120 C2 C 0.944357100 -0.011332510 0.327177760 C3 C 0.883065930 -0.046657990 0.182094640 C4 C 0.972835800 -0.033889320 0.038437080 C5 C 1.152094290 0.052652530 0.110901980 C6 C 1.027351890 0.100844850 0.164155960 C7 C 1.064214600 0.185561310 0.159068250 C8 C 1.166937300 0.206687890 0.286438350 C9 C 1.107976900 0.184536550 0.441946500 C10 C 1.071575840 0.099954270 0.454034390 C11 C 1.110844140 0.206673120 -0.003146010 C12 C 1.225044810 0.155243020 -0.065355730 C13 C 1.149200590 0.290175460 -0.024143090 C14 C 1.008612000 0.082339730 0.610543970 C15 C 0.969878240 -0.098675930 -0.074596460 H1 H 0.966244490 0.215966770 0.181152830 H2 H 1.186585830 0.267609680 0.283429670 H3 H 1.268688930 0.179434180 0.268352950 H4 H 1.182792040 0.199291470 0.531311460 H5 H 1.013469990 0.218039060 0.464341500 H6 H 1.169576090 0.067821200 0.444399620 H7 H 0.874628060 0.104751290 0.336253010 H8 H 1.041493660 -0.041183700 0.354059690 H9 H 0.872173930 -0.022947420 0.420518500 H10 H 0.874017700 -0.107694760 0.200573110 H11 H 0.778070970 -0.025290630 0.158697140 H12 H 1.230641850 0.051019630 0.200817020 H13 H 1.020824720 0.194228470 -0.076191600 H14 H 1.063665000 0.326422630 0.014709510 H15 H 1.169056740 0.302056090 -0.143670390 H16 H 1.243681380 0.305334890 0.038499290 H17 H 0.994132500 0.021697080 0.628682400 H18 H 0.906835380 0.109959210 0.624146180 H19 H 1.077067350 0.103202920 0.700816270 H20 H 1.023718710 -0.147280830 -0.025284160 H21 H 1.024042520 -0.081816950 -0.178204730 H22 H 0.862217500 -0.114211800 -0.101312940 #END data_-96.352_art_19_3373 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 15.0455 _cell_length_b 6.7441 _cell_length_c 14.6588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.811599010 0.660120890 0.130121520 O2 O 0.833785790 0.472639790 0.086523420 O3 O 0.884479450 0.857577170 0.024822260 O4 O 1.004579890 0.730132300 0.100310640 O5 O 1.108220400 0.622991520 0.194525390 C1 C 0.855209330 0.467390930 -0.075787530 C2 C 0.790026310 0.638299210 -0.097436290 C3 C 0.738776290 0.726384150 -0.016254350 C4 C 0.798774530 0.804398000 0.061383740 C5 C 0.946009000 0.702853360 0.023660670 C6 C 0.902564470 0.496760890 0.017439210 C7 C 0.970887170 0.333375030 0.038328510 C8 C 1.037584400 0.309718370 -0.040311570 C9 C 0.989252480 0.268553300 -0.130266100 C10 C 0.921127680 0.429577550 -0.155225220 C11 C 1.011889430 0.371147510 0.133128360 C12 C 1.047807950 0.580665450 0.144761610 C13 C 1.080668290 0.216800700 0.162783300 C14 C 0.873097840 0.375368260 -0.244206960 C15 C 0.762845560 0.985094690 0.110692260 H1 H 0.932958220 0.194772890 0.042988830 H2 H 1.082880100 0.187568510 -0.024986220 H3 H 1.079317970 0.442387660 -0.046861890 H4 H 1.037539400 0.253880320 -0.185730540 H5 H 0.954991030 0.125178550 -0.125339650 H6 H 0.957861180 0.567853350 -0.167546510 H7 H 0.816307880 0.331263240 -0.066194260 H8 H 0.826858480 0.758612080 -0.130260330 H9 H 0.741451280 0.586052660 -0.147353430 H10 H 0.699026870 0.850426870 -0.041628360 H11 H 0.692721850 0.618735940 0.013166190 H12 H 0.987143540 0.726956390 -0.036670000 H13 H 0.956112280 0.365333840 0.181228170 H14 H 1.052635280 0.067554850 0.157978880 H15 H 1.100727600 0.243453710 0.233137350 H16 H 1.140660810 0.222952900 0.120964290 H17 H 0.830549060 0.495135070 -0.268744890 H18 H 0.831642610 0.243379030 -0.234961860 H19 H 0.921259450 0.342654560 -0.298009860 H20 H 0.764555680 1.111674090 0.064376690 H21 H 0.804524940 1.017458370 0.169685040 H22 H 0.694601300 0.959144260 0.132894490 #END data_-96.348_art_19_1166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.471 _cell_length_b 9.4527 _cell_length_c 24.9942 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.789828640 -1.312612230 0.232698990 O2 O 0.603694970 -1.315152710 0.200017920 O3 O 0.957092270 -1.140295990 0.183151860 O4 O 0.987627450 -1.326803580 0.125432920 O5 O 1.036885410 -1.526747280 0.081838130 C1 C 0.502677380 -1.102729960 0.154279370 C2 C 0.593684740 -0.998868550 0.195865320 C3 C 0.690938460 -1.064915760 0.246121190 C4 C 0.865091240 -1.172244540 0.234278980 C5 C 0.862227180 -1.206874350 0.139815700 C6 C 0.632635860 -1.240399140 0.149592650 C7 C 0.550559130 -1.342290190 0.106596410 C8 C 0.526983610 -1.267305260 0.052389410 C9 C 0.387619980 -1.137109960 0.057565140 C10 C 0.464830750 -1.030398360 0.099462870 C11 C 0.684322260 -1.477240560 0.106221110 C12 C 0.914857850 -1.447220420 0.101888050 C13 C 0.617085120 -1.588726960 0.065351700 C14 C 0.314321920 -0.905382760 0.103874950 C15 C 1.037978820 -1.174120420 0.275233330 H1 H 0.395379320 -1.373560040 0.119765610 H2 H 0.460807630 -1.340832390 0.023341980 H3 H 0.678390460 -1.236623290 0.036385960 H4 H 0.373846220 -1.084132470 0.018776550 H5 H 0.231135320 -1.171534970 0.068494110 H6 H 0.613410800 -0.988266830 0.085334870 H7 H 0.352452580 -1.139668800 0.169156270 H8 H 0.711424930 -0.933837630 0.176321430 H9 H 0.471811330 -0.926571090 0.208810910 H10 H 0.756275850 -0.979244090 0.270168940 H11 H 0.575185450 -1.118078900 0.270771060 H12 H 0.875220820 -1.133363960 0.106302010 H13 H 0.668038370 -1.523079850 0.146311890 H14 H 0.453346420 -1.613928030 0.070497900 H15 H 0.706812730 -1.685240550 0.070650620 H16 H 0.641424590 -1.553030170 0.024284820 H17 H 0.374056160 -0.820990280 0.129362390 H18 H 0.165646050 -0.939668450 0.120327990 H19 H 0.284921440 -0.859790740 0.064392430 H20 H 1.124103100 -1.075167710 0.272448690 H21 H 1.142297090 -1.261849940 0.266717660 H22 H 0.975063240 -1.185409110 0.315515170 #END data_-96.225_art_19_1808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.3174 _cell_length_b 10.5295 _cell_length_c 13.6427 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.508843990 0.357823190 0.214506340 O2 O -0.458956390 0.328463580 0.117317430 O3 O -0.720356050 0.298328760 0.181430020 O4 O -0.712866260 0.484818120 0.095743300 O5 O -0.691960000 0.678565330 0.036528880 C1 C -0.561813680 0.163063810 0.024402010 C2 C -0.604901380 0.082937660 0.113622920 C3 C -0.562783930 0.131193550 0.215100080 C4 C -0.606298200 0.268430830 0.237956080 C5 C -0.694655370 0.349522430 0.089141400 C6 C -0.563086520 0.307700760 0.046980250 C7 C -0.526575790 0.389536910 -0.042198160 C8 C -0.610985110 0.356587600 -0.131446380 C9 C -0.601409730 0.214916040 -0.155715180 C10 C -0.639143440 0.128665380 -0.069377380 C11 C -0.526023890 0.530584240 -0.011898810 C12 C -0.650320640 0.572208250 0.038939840 C13 C -0.489506510 0.622636840 -0.094239640 C14 C -0.622927520 -0.011560870 -0.097685880 C15 C -0.638828600 0.292812280 0.344711040 H1 H -0.426339870 0.364125020 -0.060591530 H2 H -0.579241580 0.412609830 -0.194428820 H3 H -0.712391200 0.383085130 -0.118423780 H4 H -0.662915030 0.192702910 -0.218822400 H5 H -0.501626100 0.192902220 -0.177983030 H6 H -0.742438350 0.144428170 -0.053935230 H7 H -0.459322950 0.142393590 0.009808560 H8 H -0.710688310 0.075754820 0.113349090 H9 H -0.567943130 -0.013634680 0.104856400 H10 H -0.605336350 0.068439790 0.270268900 H11 H -0.457671090 0.126738460 0.224038180 H12 H -0.771994020 0.315559240 0.041244910 H13 H -0.452585940 0.538371430 0.045915520 H14 H -0.397121620 0.594876240 -0.127181940 H15 H -0.480166060 0.718662050 -0.065346050 H16 H -0.563047950 0.625461920 -0.151751990 H17 H -0.660713160 -0.075677340 -0.041677890 H18 H -0.520607430 -0.034787100 -0.109389890 H19 H -0.674644030 -0.031871600 -0.165870790 H20 H -0.727036770 0.241012540 0.363344740 H21 H -0.655672940 0.394020150 0.355790290 H22 H -0.559752370 0.261081510 0.391848460 #END data_-96.030_art_19_4475 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 16.8838 _cell_length_b 6.4932 _cell_length_c 13.2205 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.348183850 0.529414860 0.954408610 O2 O 0.396010970 0.587736750 1.041414440 O3 O 0.392072000 0.792947390 0.850665620 O4 O 0.312291910 0.977781650 0.956929140 O5 O 0.220001350 1.115102840 1.053733560 C1 C 0.519993870 0.759136890 1.012554310 C2 C 0.537519380 0.656520740 0.909407690 C3 C 0.477809210 0.493950070 0.872895970 C4 C 0.391691380 0.572992890 0.865563650 C5 C 0.392055630 0.907375540 0.939974960 C6 C 0.429864530 0.792745880 1.029662830 C7 C 0.411322080 0.903664820 1.129665280 C8 C 0.458229640 1.105635040 1.138692220 C9 C 0.547222480 1.065911570 1.127866910 C10 C 0.569193620 0.958280200 1.028155740 C11 C 0.320810020 0.923389230 1.141583100 C12 C 0.280388170 1.018006470 1.049733450 C13 C 0.294239330 1.029624480 1.239222500 C14 C 0.658661040 0.916829330 1.023999240 C15 C 0.343746380 0.479737740 0.780059920 H1 H 0.432074670 0.800914940 1.189996910 H2 H 0.446172450 1.176302850 1.212088590 H3 H 0.438553140 1.217322660 1.081698300 H4 H 0.579761950 1.211299590 1.133529370 H5 H 0.567252780 0.970276750 1.191419140 H6 H 0.554901130 1.064347400 0.966003680 H7 H 0.536829500 0.650772550 1.072557830 H8 H 0.541363260 0.776455070 0.851489300 H9 H 0.595821370 0.583857330 0.912892820 H10 H 0.496167990 0.443278410 0.797577440 H11 H 0.477891640 0.358326370 0.921780450 H12 H 0.426458070 1.045929340 0.923964460 H13 H 0.298264650 0.764989900 1.142615400 H14 H 0.320925120 0.954244490 1.304876610 H15 H 0.230028640 1.021708270 1.246407760 H16 H 0.310601210 1.192296090 1.240376200 H17 H 0.677551790 0.858934600 0.950329830 H18 H 0.676046130 0.803738400 1.081324860 H19 H 0.691752790 1.058411000 1.038833300 H20 H 0.367248830 0.535102200 0.708155490 H21 H 0.282121140 0.528005000 0.786779780 H22 H 0.347273790 0.311994050 0.782356220 #END data_-95.984_art_4_2260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.4583 _cell_length_b 8.9749 _cell_length_c 15.9464 _cell_angle_alpha 90.0 _cell_angle_beta 33.6278 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.714734240 0.275614940 0.131797250 O2 O 0.874415060 0.401944920 0.075847860 O3 O 0.394068770 0.326312130 0.385888800 O4 O 0.700743150 0.239550150 0.324036980 O5 O 1.001490970 0.123432190 0.246823230 C1 C 0.672650690 0.622570310 0.229015480 C2 C 0.420151780 0.603952100 0.304581710 C3 C 0.405162170 0.471414330 0.251103450 C4 C 0.456095740 0.318583270 0.267276990 C5 C 0.595991970 0.371186440 0.337314350 C6 C 0.791457280 0.470162730 0.195122290 C7 C 1.036322960 0.486125250 0.126621850 C8 C 0.992011640 0.586409500 0.225242560 C9 C 0.890096920 0.739075590 0.248799700 C10 C 0.642448080 0.729588890 0.319628230 C11 C 1.144587990 0.329981210 0.092083740 C12 C 0.948617900 0.224181030 0.226619930 C13 C 1.391564660 0.330249740 0.021432660 C14 C 0.556384180 0.885834870 0.334973320 C15 C 0.304235020 0.190555670 0.305350340 H1 H 1.175045500 0.542746900 0.017574160 H2 H 1.171584610 0.600256690 0.170523570 H3 H 0.859315870 0.533680320 0.334985570 H4 H 0.857294420 0.808708660 0.320332270 H5 H 1.036403560 0.796202230 0.139140300 H6 H 0.493106740 0.683986980 0.434424150 H7 H 0.814781720 0.671682860 0.116444550 H8 H 0.262993470 0.593534590 0.427007900 H9 H 0.384347660 0.705626170 0.286467910 H10 H 0.212914710 0.469273510 0.319335250 H11 H 0.538828560 0.484084530 0.132996450 H12 H 0.510054930 0.434538420 0.430920040 H13 H 1.186017910 0.280333890 0.010266240 H14 H 1.534547920 0.401443180 -0.079045950 H15 H 1.467875620 0.217607030 -0.011744790 H16 H 1.360495730 0.369990530 0.100683520 H17 H 0.368477610 0.884909990 0.398174170 H18 H 0.692116000 0.934508130 0.223443290 H19 H 0.545639650 0.960124210 0.394517840 H20 H 0.103146250 0.205542930 0.420381340 H21 H 0.370504720 0.085770910 0.299505490 H22 H 0.326231170 0.187659890 0.226457210 #END data_-95.981_art_19_3537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.6883 _cell_length_b 8.6429 _cell_length_c 18.2712 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -11.303847390 0.143425010 0.609783260 O2 O -11.306414320 0.023883090 0.665878350 O3 O -11.340709360 -0.022763950 0.512374020 O4 O -11.116465350 -0.083829550 0.538618490 O5 O -10.894216700 -0.099426840 0.563490480 C1 C -11.442987390 -0.203698600 0.644934460 C2 C -11.553722600 -0.123932620 0.597070690 C3 C -11.539166090 0.051808600 0.586592070 C4 C -11.398890740 0.102564220 0.554326930 C5 C -11.258238520 -0.123702260 0.552839990 C6 C -11.297814720 -0.130638980 0.634328760 C7 C -11.184824060 -0.213042290 0.678760570 C8 C -11.184259720 -0.387850380 0.663412320 C9 C -11.326339270 -0.458360490 0.678745530 C10 C -11.442964540 -0.381793340 0.634648450 C11 C -11.046101960 -0.129403590 0.666799580 C12 C -11.010100490 -0.106918800 0.586393280 C13 C -10.924586120 -0.199305860 0.708923350 C14 C -11.582664130 -0.454273870 0.654606780 C15 C -11.405946060 0.242394330 0.504329380 H1 H -11.212684030 -0.197345390 0.736496340 H2 H -11.106753560 -0.443671260 0.697894120 H3 H -11.153407800 -0.411270320 0.606699770 H4 H -11.324666930 -0.582534050 0.666934090 H5 H -11.349311600 -0.447280380 0.737366360 H6 H -11.424091760 -0.405902260 0.576446340 H7 H -11.467256120 -0.180233920 0.702565100 H8 H -11.553703300 -0.177821650 0.542888290 H9 H -11.655285940 -0.146389720 0.620790440 H10 H -11.620436330 0.089539480 0.549088260 H11 H -11.554254390 0.114022440 0.638012650 H12 H -11.272828790 -0.237843470 0.528462630 H13 H -11.062092000 -0.011010210 0.686674650 H14 H -10.949586300 -0.208350630 0.767133530 H15 H -10.833495060 -0.126508940 0.702855640 H16 H -10.897498800 -0.314228130 0.688680540 H17 H -11.665984890 -0.413457290 0.619326010 H18 H -11.610564900 -0.427619410 0.711316540 H19 H -11.578012180 -0.580198360 0.649348840 H20 H -11.460426920 0.210312820 0.454320990 H21 H -11.301681460 0.279198190 0.490149690 H22 H -11.460494740 0.337125820 0.531206750 #END data_-95.895_art_19_2389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.0797 _cell_length_b 22.3828 _cell_length_c 6.5518 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.409915640 0.957092650 0.382727100 O2 O 1.474646680 0.938138590 0.570459890 O3 O 1.415485420 0.864206360 0.227625530 O4 O 1.634582320 0.889468510 0.200535130 O5 O 1.833067480 0.928440430 0.152907900 C1 C 1.447414050 0.836550750 0.680575990 C2 C 1.307707010 0.827713460 0.587875170 C3 C 1.244806700 0.882429860 0.484159460 C4 C 1.329862440 0.909610080 0.311358320 C5 C 1.538006610 0.859221110 0.325179230 C6 C 1.534463810 0.879187840 0.549831820 C7 C 1.676000470 0.886343020 0.633937150 C8 C 1.742673760 0.825303680 0.665620470 C9 C 1.658679880 0.785621730 0.805421080 C10 C 1.516617850 0.776144880 0.726362340 C11 C 1.752960710 0.930858380 0.498961160 C12 C 1.747562600 0.915662800 0.272620930 C13 C 1.895719830 0.942548290 0.567941620 C14 C 1.436896490 0.737827170 0.877143790 C15 C 1.250877030 0.935639470 0.135571670 H1 H 1.665246760 0.907093980 0.784770880 H2 H 1.840772140 0.831834580 0.732923730 H3 H 1.759381890 0.802920900 0.518850630 H4 H 1.706799220 0.742147210 0.825021570 H5 H 1.654141030 0.805984370 0.957751680 H6 H 1.523202260 0.751121490 0.582403180 H7 H 1.436437660 0.860312910 0.826180540 H8 H 1.312105410 0.791601930 0.475538390 H9 H 1.240421210 0.812718900 0.708160250 H10 H 1.149977450 0.868475150 0.418575930 H11 H 1.223642800 0.917841880 0.594162370 H12 H 1.564499010 0.811978500 0.318158220 H13 H 1.697950130 0.973033350 0.509024760 H14 H 1.897563020 0.956025380 0.728356900 H15 H 1.939555330 0.978105890 0.476576370 H16 H 1.958388930 0.903112960 0.549823410 H17 H 1.339832960 0.725307910 0.816883100 H18 H 1.421314620 0.761709110 1.021082110 H19 H 1.490320590 0.696555520 0.912090870 H20 H 1.202609740 0.899295950 0.053106620 H21 H 1.317650180 0.958971360 0.031720050 H22 H 1.175835410 0.966593410 0.192405040 #END data_-95.574_art_4_3010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 24.9806 _cell_length_b 10.5187 _cell_length_c 36.0008 _cell_angle_alpha 90.0 _cell_angle_beta 175.351 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.822036850 0.107852720 -0.537319060 O2 O -0.109319410 0.125372800 -0.043079450 O3 O -1.014004950 0.173023870 -0.609627950 O4 O -0.555109660 -0.021724260 -0.280840530 O5 O -0.235994620 -0.221671350 -0.056197630 C1 C 0.333321890 0.285549770 0.303539020 C2 C -0.266898520 0.376122060 -0.113825310 C3 C -0.830632060 0.336218260 -0.529834760 C4 C -1.121020830 0.203507410 -0.722218850 C5 C -0.416491560 0.111747550 -0.189186370 C6 C 0.125774500 0.143612400 0.157390980 C7 C 0.711800880 0.051622640 0.566669040 C8 C 1.108545320 0.079294930 0.876538820 C9 C 1.341781640 0.217750460 1.038529480 C10 C 0.772839400 0.313914080 0.641800650 C11 C 0.461899430 -0.086050890 0.389582060 C12 C -0.119266480 -0.117174440 0.012887650 C13 C 1.001114140 -0.187552410 0.765490800 C14 C 1.043623730 0.450242980 0.828620250 C15 C -1.855776420 0.191148650 -1.237716490 H1 H 1.037308610 0.070824070 0.768077410 H2 H 1.535150330 0.015839850 1.172817440 H3 H 0.813338300 0.058530590 0.697201630 H4 H 1.618186120 0.236313740 1.255261920 H5 H 1.688744190 0.233200080 1.255485240 H6 H 0.463803970 0.304174350 0.453002490 H7 H 0.637742270 0.300301440 0.489215300 H8 H -0.473536250 0.387816530 -0.228866030 H9 H -0.095020130 0.469959230 -0.003663240 H10 H -1.227593160 0.406079230 -0.801616790 H11 H -0.673508900 0.337013850 -0.450192750 H12 H -0.260259270 0.144213040 -0.053708630 H13 H 0.248569560 -0.091266840 0.214079220 H14 H 1.401743670 -0.167108550 1.023090880 H15 H 0.797917000 -0.280850150 0.618465430 H16 H 1.207552860 -0.192884100 0.936241760 H17 H 0.651638830 0.521340260 0.558895100 H18 H 1.331037910 0.467836290 1.002139790 H19 H 1.370069390 0.465985570 1.078149810 H20 H -2.123632830 0.248443650 -1.402688490 H21 H -2.003797940 0.092050900 -1.337006730 H22 H -1.974006050 0.224039520 -1.347453460 #END data_-95.513_art_4_4313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.5032 _cell_length_b 6.4466 _cell_length_c 15.8867 _cell_angle_alpha 90.0 _cell_angle_beta 76.8642 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.031915380 0.736451650 0.636516790 O2 O -0.015381170 0.544820370 0.682589930 O3 O 0.206266210 0.906072740 0.677973700 O4 O -0.008075850 0.917766850 0.805739400 O5 O -0.246447400 0.949620260 0.915425380 C1 C 0.280132410 0.448306410 0.704152530 C2 C 0.392238000 0.551480450 0.620969530 C3 C 0.282485100 0.652918010 0.561177010 C4 C 0.145207330 0.819813850 0.605647810 C5 C 0.142845920 0.800809810 0.755742580 C6 C 0.102031620 0.570322190 0.743388600 C7 C -0.007174670 0.475994900 0.828465950 C8 C 0.113703050 0.448300850 0.893842090 C9 C 0.282271410 0.316522490 0.855271780 C10 C 0.398283690 0.406070910 0.770721970 C11 C -0.183812520 0.602622840 0.860684010 C12 C -0.149935950 0.834685500 0.865581350 C13 C -0.306685780 0.522964780 0.944908350 C14 C 0.560866530 0.262722690 0.734183290 C15 C 0.119712180 0.999173290 0.547743780 H1 H -0.048714020 0.320726610 0.812044410 H2 H 0.034214730 0.373566780 0.952100600 H3 H 0.155854450 0.599328050 0.914594130 H4 H 0.367808840 0.299771680 0.902262040 H5 H 0.237718940 0.159435910 0.842883650 H6 H 0.454361150 0.555174350 0.786131150 H7 H 0.230426240 0.297951610 0.686466340 H8 H 0.480953170 0.670109990 0.639023260 H9 H 0.482631940 0.435233590 0.583411170 H10 H 0.379787600 0.726723030 0.507857070 H11 H 0.206660900 0.537699680 0.532908990 H12 H 0.251605940 0.812808030 0.790922060 H13 H -0.259924750 0.589833230 0.809575900 H14 H -0.336638740 0.358240830 0.939134290 H15 H -0.435317700 0.608414730 0.959414300 H16 H -0.243371550 0.543126200 0.999828870 H17 H 0.656048470 0.331058470 0.678845580 H18 H 0.513817890 0.114303250 0.713579680 H19 H 0.637686640 0.229799810 0.783479100 H20 H 0.245369530 1.090496780 0.532558330 H21 H 0.008063760 1.097646780 0.581547170 H22 H 0.089132470 0.941564280 0.487987040 #END data_-95.496_art_19_2267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.4728 _cell_length_b 7.6989 _cell_length_c 30.3572 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.228474970 -0.236966580 0.805178010 O2 O 0.044268190 -0.264129020 0.831801170 O3 O 0.394636680 -0.488303950 0.827451600 O4 O 0.432340420 -0.325999190 0.890017270 O5 O 0.488277820 -0.134411850 0.942663370 C1 C -0.058798950 -0.556530250 0.848379100 C2 C 0.027649700 -0.638656310 0.805705880 C3 C 0.123542890 -0.513348810 0.771988770 C4 C 0.300580130 -0.400527660 0.790603300 C5 C 0.303621390 -0.451526710 0.868049470 C6 C 0.074330610 -0.400853200 0.864360410 C7 C -0.003157300 -0.322477690 0.907924430 C8 C -0.025384960 -0.462702460 0.943633850 C9 C -0.167780270 -0.609069990 0.927998890 C10 C -0.095200290 -0.694118290 0.884868470 C11 C 0.133481020 -0.165837270 0.920251180 C12 C 0.363494320 -0.207133540 0.919985290 C13 C 0.070917070 -0.074280380 0.962979380 C14 C -0.248581820 -0.835064480 0.870357440 C15 C 0.471191120 -0.360057980 0.757941130 H1 H -0.158305830 -0.271776840 0.901076530 H2 H -0.088354280 -0.404167170 0.973541850 H3 H 0.126159780 -0.515431350 0.952777570 H4 H -0.180576330 -0.708639970 0.953602560 H5 H -0.324042530 -0.556833690 0.923209290 H6 H 0.053169040 -0.758420290 0.891485360 H7 H -0.208965420 -0.497572540 0.840697500 H8 H 0.144994200 -0.734783780 0.814567270 H9 H -0.096435680 -0.709797580 0.789280760 H10 H 0.185684230 -0.590954670 0.744883320 H11 H 0.007649340 -0.426192040 0.758005170 H12 H 0.316848120 -0.570262810 0.887498270 H13 H 0.116008290 -0.073117860 0.893075740 H14 H -0.092479670 -0.038398550 0.961903520 H15 H 0.162399960 0.043193380 0.967443810 H16 H 0.096714150 -0.156129620 0.991833630 H17 H -0.192091870 -0.909728840 0.842261160 H18 H -0.397343480 -0.777699980 0.861185010 H19 H -0.276799590 -0.926523770 0.897252390 H20 H 0.555286580 -0.479416640 0.750603270 H21 H 0.577821680 -0.266393440 0.772387110 H22 H 0.406351290 -0.307247070 0.727582400 #END data_-95.346_art_5_668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,+y,-z 4 1/2-x,1/2+y,-z _cell_length_a 19.5739 _cell_length_b 6.4883 _cell_length_c 12.0313 _cell_angle_alpha 90.0 _cell_angle_beta 100.0825 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.426395710 0.255657150 0.973294570 O2 O 0.413073910 0.061373200 0.912906430 O3 O 0.376581960 0.461767930 0.823845560 O4 O 0.476537930 0.371324250 0.762281800 O5 O 0.581916160 0.300507220 0.732033770 C1 C 0.313966240 0.037241110 0.764413720 C2 C 0.268602340 0.194104310 0.815385190 C3 C 0.299664200 0.284243500 0.931425530 C4 C 0.370585250 0.391076750 0.935337830 C5 C 0.404864950 0.317310050 0.758940660 C6 C 0.392308030 0.093083340 0.791811290 C7 C 0.438061820 -0.055356050 0.737341870 C8 C 0.412021610 -0.074846530 0.609664130 C9 C 0.335928570 -0.142609850 0.585514130 C10 C 0.287647570 0.002840640 0.636540410 C11 C 0.514734500 0.007807570 0.772402580 C12 C 0.527910960 0.234500600 0.751240400 C13 C 0.566111850 -0.129899410 0.724576770 C14 C 0.212810850 -0.078155050 0.612550000 C15 C 0.382778310 0.575800240 1.013524810 H1 H 0.432192570 -0.207005800 0.774931940 H2 H 0.443860870 -0.187300440 0.574385230 H3 H 0.418297960 0.071349360 0.566719760 H4 H 0.317953800 -0.153972550 0.494289340 H5 H 0.331796650 -0.298231750 0.619603530 H6 H 0.288012540 0.152722790 0.594103950 H7 H 0.310899640 -0.111367780 0.806886560 H8 H 0.256130330 0.322451240 0.756341120 H9 H 0.219325090 0.120782090 0.822627780 H10 H 0.263190560 0.398537540 0.953424700 H11 H 0.305933540 0.166164200 0.997142550 H12 H 0.379498520 0.343438380 0.671826360 H13 H 0.525806550 -0.004904990 0.864712160 H14 H 0.558109350 -0.291471160 0.744783740 H15 H 0.619167960 -0.087018950 0.760734440 H16 H 0.560765860 -0.114861710 0.633069040 H17 H 0.176001640 0.031158810 0.637849970 H18 H 0.208395580 -0.223181540 0.657351870 H19 H 0.196578570 -0.107906640 0.522326640 H20 H 0.347940120 0.699896540 0.978489290 H21 H 0.436227740 0.628251860 1.019697940 H22 H 0.372804710 0.535393930 1.097266750 #END data_-95.271_art_19_613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.5174 _cell_length_b 15.1641 _cell_length_c 10.4381 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.096764880 0.536358080 0.809657840 O2 O 1.139665820 0.517080520 0.678775480 O3 O 0.902017270 0.444918600 0.808240850 O4 O 0.819280130 0.556692950 0.682033190 O5 O 0.752206450 0.679492050 0.586907830 C1 C 1.084157910 0.375066810 0.590479250 C2 C 1.089840560 0.324205910 0.718772450 C3 C 1.132471610 0.377514530 0.837874580 C4 C 1.038991000 0.458900790 0.863625340 C5 C 0.889767530 0.472686500 0.681315890 C6 C 1.030019360 0.470978920 0.608041610 C7 C 1.017079000 0.521427330 0.480792370 C8 C 0.928373470 0.469710060 0.383395970 C9 C 0.989332390 0.377429700 0.362003780 C10 C 1.002247040 0.323499340 0.486172810 C11 C 0.967673580 0.616384480 0.508236840 C12 C 0.836455050 0.620706420 0.591414400 C13 C 0.952014330 0.674269600 0.388938100 C14 C 1.068510530 0.233197250 0.458343750 C15 C 1.017289390 0.480147000 1.004207270 H1 H 1.124019380 0.525968510 0.442061990 H2 H 0.925905390 0.505571870 0.292647790 H3 H 0.818798230 0.464944230 0.415348820 H4 H 0.924356530 0.341140490 0.293359560 H5 H 1.093730380 0.383589060 0.318106810 H6 H 0.895490530 0.311655550 0.522416300 H7 H 1.192212920 0.383657210 0.555856820 H8 H 0.986639660 0.295042400 0.737123160 H9 H 1.163379090 0.269295100 0.708953850 H10 H 1.125269620 0.333847940 0.920990700 H11 H 1.241266680 0.400059530 0.831691020 H12 H 0.816501160 0.426995670 0.635844290 H13 H 1.049292500 0.645469500 0.569205130 H14 H 1.049219150 0.673700860 0.333075180 H15 H 0.928950820 0.742000220 0.416691450 H16 H 0.866152500 0.652054230 0.327522130 H17 H 1.066784820 0.189856050 0.541829340 H18 H 1.177961290 0.240449160 0.427663150 H19 H 1.011613060 0.199783810 0.381354750 H20 H 0.952984390 0.428531790 1.047390420 H21 H 0.962514640 0.542991310 1.013174430 H22 H 1.118133660 0.483701510 1.053686830 #END data_-95.259_art_19_624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.0993 _cell_length_b 21.5319 _cell_length_c 7.6512 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.779648940 0.091451230 0.346440770 O2 O 0.880888880 0.143621500 0.358181170 O3 O 0.856396850 0.043898060 0.601962470 O4 O 1.053006900 0.021363180 0.426982640 O5 O 1.214033330 -0.005925090 0.225823520 C1 C 0.957723400 0.178085300 0.642331790 C2 C 0.815113610 0.159364100 0.738789470 C3 C 0.690686580 0.132559310 0.625702760 C4 C 0.735424990 0.075014260 0.517456210 C5 C 0.994798480 0.065149380 0.551213070 C6 C 0.994211130 0.133154060 0.489451620 C7 C 1.139413590 0.149156610 0.397013580 C8 C 1.266634510 0.153982300 0.528393340 C9 C 1.231383520 0.201454070 0.671383830 C10 C 1.088277460 0.186994830 0.770162500 C11 C 1.163509900 0.103627820 0.244175330 C12 C 1.150439970 0.035730390 0.297466620 C13 C 1.304313310 0.115016180 0.139476120 C14 C 1.057154710 0.237498320 0.906897650 C15 C 0.614302390 0.027421240 0.493040930 H1 H 1.123717210 0.195406590 0.339750650 H2 H 1.366681370 0.167795540 0.459688530 H3 H 1.290277660 0.108554200 0.586984740 H4 H 1.322353600 0.203955980 0.764770730 H5 H 1.222502790 0.247741670 0.612057900 H6 H 1.104347840 0.143070210 0.840767730 H7 H 0.938515430 0.222789940 0.577234240 H8 H 0.842243630 0.125054070 0.839204480 H9 H 0.772133340 0.199974980 0.807467680 H10 H 0.600992160 0.119010610 0.712853140 H11 H 0.646949330 0.167272460 0.535517530 H12 H 1.064738990 0.061044840 0.666549830 H13 H 1.069577910 0.110510990 0.156458030 H14 H 1.309057980 0.163282240 0.095341750 H15 H 1.307216070 0.084771490 0.025371470 H16 H 1.402720800 0.105213610 0.216341150 H17 H 0.964371760 0.225708020 0.991032410 H18 H 1.032998180 0.282006450 0.843807490 H19 H 1.152943360 0.244282880 0.991066610 H20 H 0.591003230 0.005593770 0.618710330 H21 H 0.650621130 -0.008163890 0.401328860 H22 H 0.514873590 0.049662150 0.443627830 #END data_-95.102_art_5_7479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,+y,-z 4 1/2-x,1/2+y,-z _cell_length_a 20.2624 _cell_length_b 6.5423 _cell_length_c 13.6368 _cell_angle_alpha 90.0 _cell_angle_beta 122.8706 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.422228290 0.820835960 0.482925100 O2 O 0.389471170 0.628737770 0.421467260 O3 O 0.331714190 1.027897150 0.331279250 O4 O 0.405060240 0.928468600 0.258286140 O5 O 0.493271460 0.848374360 0.217421680 C1 C 0.251239730 0.612034250 0.275589940 C2 C 0.226092080 0.772237960 0.332547400 C3 C 0.291551780 0.860149370 0.450590270 C4 C 0.359791430 0.959679460 0.448149390 C5 C 0.336776070 0.881372270 0.261308370 C6 C 0.333154790 0.660622850 0.297044730 C7 C 0.357665900 0.508693040 0.236392950 C8 C 0.293945450 0.490223200 0.105659960 C9 C 0.215016050 0.429652120 0.087407450 C10 C 0.187064150 0.578807200 0.144701010 C11 C 0.440450640 0.564780700 0.265974350 C12 C 0.448274130 0.788056990 0.242384030 C13 C 0.472342020 0.423059210 0.211727710 C14 C 0.109233860 0.505007190 0.126522700 C15 C 0.396886870 1.142612560 0.528277300 H1 H 0.362386300 0.359338790 0.276337940 H2 H 0.311726890 0.375451100 0.066204400 H3 H 0.287907170 0.634071100 0.060105360 H4 H 0.170099120 0.418939250 -0.006060770 H5 H 0.220241550 0.276161800 0.123553670 H6 H 0.175709100 0.726850240 0.100199850 H7 H 0.260100930 0.465498310 0.320369120 H8 H 0.197473160 0.899899310 0.271917220 H9 H 0.181751120 0.704099690 0.344625620 H10 H 0.265383890 0.977008390 0.476614930 H11 H 0.316539370 0.743306300 0.518716530 H12 H 0.286579270 0.908541330 0.172729590 H13 H 0.479052430 0.552265550 0.361228990 H14 H 0.469636310 0.263857430 0.233758320 H15 H 0.533280510 0.461190760 0.244599950 H16 H 0.439342060 0.437370460 0.116792330 H17 H 0.083723750 0.616998710 0.156025980 H18 H 0.117587950 0.362171980 0.173845070 H19 H 0.066081080 0.475919710 0.033970630 H20 H 0.354782070 1.268367730 0.494685150 H21 H 0.449052560 1.189842650 0.529842490 H22 H 0.412996130 1.104448570 0.616529090 #END data_-95.074_art_19_2222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.4571 _cell_length_b 13.1731 _cell_length_c 7.9878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.876811930 0.367340160 -0.121139480 O2 O 0.784392150 0.361293330 -0.049551650 O3 O 0.843161220 0.272786090 -0.357685190 O4 O 0.845280490 0.145682950 -0.162771730 O5 O 0.870321320 0.034359670 0.038289680 C1 C 0.654680120 0.345430780 -0.235485240 C2 C 0.698515900 0.404376280 -0.382895680 C3 C 0.794848990 0.450190350 -0.352281700 C4 C 0.868573740 0.372094280 -0.297350070 C5 C 0.787118120 0.217581790 -0.248486450 C6 C 0.727921680 0.285154860 -0.133566290 C7 C 0.685251330 0.222044170 0.008782500 C8 C 0.607600070 0.152981100 -0.056674560 C9 C 0.533533320 0.215255460 -0.147389680 C10 C 0.572342640 0.278549410 -0.293050830 C11 C 0.763155880 0.168077410 0.105972360 C12 C 0.828674200 0.108394530 -0.006170020 C13 C 0.729837490 0.103226470 0.253118870 C14 C 0.495117180 0.341606990 -0.374255450 C15 C 0.965467120 0.393915580 -0.360552240 H1 H 0.653569740 0.276854050 0.094880920 H2 H 0.576353050 0.112309840 0.048248600 H3 H 0.635493000 0.094518670 -0.140498560 H4 H 0.479172640 0.164965850 -0.194586980 H5 H 0.500086580 0.266360110 -0.057210670 H6 H 0.598213860 0.225476900 -0.388314430 H7 H 0.627674840 0.400876380 -0.145271190 H8 H 0.703277090 0.353779770 -0.491169740 H9 H 0.652015810 0.466008760 -0.418877060 H10 H 0.818081020 0.484939940 -0.469285630 H11 H 0.792618730 0.510174870 -0.257950630 H12 H 0.741577910 0.172084510 -0.327554370 H13 H 0.806922540 0.228968790 0.155918150 H14 H 0.686218340 0.148323680 0.336666300 H15 H 0.788820020 0.074949500 0.324059230 H16 H 0.690363980 0.037269680 0.211285930 H17 H 0.518152080 0.379844840 -0.488102030 H18 H 0.469457000 0.399567350 -0.287595110 H19 H 0.436713630 0.292995680 -0.408030470 H20 H 0.967036620 0.382858240 -0.495886440 H21 H 1.014112920 0.341379290 -0.302484990 H22 H 0.985237620 0.471851850 -0.331168930 #END data_-94.884_art_19_4606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.6109 _cell_length_b 23.2609 _cell_length_c 9.828 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.154842830 0.724118950 0.670820960 O2 O 0.349994480 0.695952230 0.686861930 O3 O -0.036918960 0.643932280 0.723900980 O4 O 0.070754510 0.618105300 0.511420250 O5 O 0.156478600 0.607986930 0.295949040 C1 C 0.377456240 0.617617660 0.844919530 C2 C 0.212679460 0.639286800 0.944112250 C3 C 0.115658630 0.697673760 0.910716320 C4 C 0.019434230 0.700882580 0.767660620 C5 C 0.115103470 0.614399640 0.654577450 C6 C 0.329530300 0.633677590 0.694876440 C7 C 0.486487320 0.610140820 0.593728170 C8 C 0.516218740 0.545076140 0.611967380 C9 C 0.575744000 0.530910590 0.758756510 C10 C 0.421774050 0.552656790 0.864096370 C11 C 0.430351800 0.629891900 0.448834850 C12 C 0.212313940 0.616501920 0.410358600 C13 C 0.576776080 0.609768190 0.337968220 C14 C 0.494395070 0.538809850 1.008818070 C15 C -0.168431310 0.738109610 0.758895780 H1 H 0.630165220 0.631019520 0.619870010 H2 H 0.634123920 0.530151030 0.542549100 H3 H 0.378513940 0.521593630 0.583746210 H4 H 0.594555460 0.484410300 0.770459500 H5 H 0.723907850 0.550150080 0.780626470 H6 H 0.279670070 0.529146980 0.847653320 H7 H 0.517973890 0.641022260 0.866705190 H8 H 0.091873360 0.607216970 0.949381650 H9 H 0.277566350 0.642062900 1.046143220 H10 H -0.003180310 0.705701120 0.985746810 H11 H 0.224914640 0.732716970 0.919257700 H12 H 0.095838830 0.569146040 0.680973740 H13 H 0.434139090 0.677013850 0.451847020 H14 H 0.731794450 0.621947440 0.363999120 H15 H 0.537448300 0.629441140 0.240905460 H16 H 0.571336270 0.563240270 0.323720080 H17 H 0.380032090 0.548558380 1.085542710 H18 H 0.630984070 0.563284060 1.033801650 H19 H 0.531320370 0.493145010 1.017862900 H20 H -0.290464280 0.717324710 0.815159000 H21 H -0.213822180 0.742553890 0.652764570 H22 H -0.139209730 0.780490310 0.802264320 #END data_-94.852_art_5_3136 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 18.4313 _cell_length_b 8.8376 _cell_length_c 9.27 _cell_angle_alpha 90.0 _cell_angle_beta 89.4477 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.065907020 0.540777750 0.371176610 O2 O 1.110574100 0.410280100 0.406223950 O3 O 1.063600120 0.495409860 0.125329410 O4 O 1.180341270 0.579667570 0.145864630 O5 O 1.284587390 0.693616180 0.186398020 C1 C 1.103637020 0.190072400 0.255239050 C2 C 1.023661660 0.212391380 0.211065010 C3 C 0.983220310 0.346497460 0.280358650 C4 C 1.020212210 0.501304780 0.255451210 C5 C 1.134836400 0.447253170 0.145875630 C6 C 1.143386730 0.343200400 0.277697270 C7 C 1.223974610 0.323733830 0.314896650 C8 C 1.263100770 0.223477400 0.203277800 C9 C 1.225376500 0.069799610 0.190077730 C10 C 1.144805940 0.082746480 0.150461860 C11 C 1.258008030 0.480755440 0.340096840 C12 C 1.244417890 0.591655670 0.217625680 C13 C 1.338411640 0.477175320 0.379830980 C14 C 1.109898180 -0.074818580 0.144105230 C15 C 0.968236440 0.633247330 0.240300650 H1 H 1.225002360 0.263625540 0.418432910 H2 H 1.319357170 0.206978230 0.235842560 H3 H 1.265535480 0.279580360 0.097745680 H4 H 1.253441450 0.000240570 0.109306310 H5 H 1.229852720 0.009094420 0.292970100 H6 H 1.141957900 0.131840300 0.041743580 H7 H 1.104216790 0.137513090 0.362524510 H8 H 1.021437880 0.225932010 0.093876540 H9 H 0.993441450 0.109340470 0.236725810 H10 H 0.928997130 0.351392350 0.233730250 H11 H 0.976266460 0.330957920 0.396571680 H12 H 1.149980660 0.384858380 0.048522160 H13 H 1.227687730 0.529823390 0.431100730 H14 H 1.346904420 0.402326000 0.472081630 H15 H 1.356844990 0.590377650 0.408157530 H16 H 1.372421490 0.438029750 0.290246140 H17 H 1.054689720 -0.071258290 0.102654380 H18 H 1.107899380 -0.126855020 0.251310170 H19 H 1.141531340 -0.149462960 0.073530770 H20 H 0.938948850 0.621364640 0.139209690 H21 H 0.998779260 0.738878760 0.237742140 H22 H 0.929616480 0.635085980 0.330252380 #END data_-94.752_art_4_1294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.3533 _cell_length_b 10.4405 _cell_length_c 8.7868 _cell_angle_alpha 90.0 _cell_angle_beta 61.5287 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.680560510 0.662704650 0.402076140 O2 O 0.643331460 0.530188730 0.458834380 O3 O 0.844858120 0.615242930 0.112342190 O4 O 1.015858800 0.556471540 0.218539630 O5 O 1.170832570 0.532325840 0.342646830 C1 C 0.640887720 0.374163110 0.259305590 C2 C 0.587158340 0.467279870 0.159292820 C3 C 0.550827810 0.605871660 0.226105810 C4 C 0.693558710 0.673109910 0.235499300 C5 C 0.893052420 0.511407450 0.177052080 C6 C 0.749601520 0.441023610 0.325018970 C7 C 0.810908650 0.348724030 0.417633810 C8 C 0.895290600 0.231584510 0.304266510 C9 C 0.781657560 0.162990690 0.250490020 C10 C 0.718967390 0.250600020 0.154482400 C11 C 0.912378050 0.424268260 0.483229420 C12 C 1.045799370 0.505183180 0.343488320 C13 C 0.979469810 0.343288260 0.580146780 C14 C 0.601585690 0.176990040 0.110045160 C15 C 0.707090320 0.815532120 0.197193280 H1 H 0.702040280 0.314097710 0.532248510 H2 H 0.931531440 0.165646100 0.376265850 H3 H 1.007979500 0.259791380 0.189181480 H4 H 0.843912310 0.080535270 0.168575710 H5 H 0.677258170 0.124408610 0.366507360 H6 H 0.824057920 0.279094670 0.031684390 H7 H 0.532355910 0.345473110 0.378674200 H8 H 0.681726630 0.470015870 0.023769660 H9 H 0.478201020 0.428879530 0.159955670 H10 H 0.522147000 0.660695210 0.138069030 H11 H 0.444643270 0.610989610 0.354452720 H12 H 0.955708750 0.445733760 0.068402910 H13 H 0.829144000 0.495669590 0.573599120 H14 H 0.881169080 0.290089610 0.685107840 H15 H 1.037216650 0.404704160 0.635274670 H16 H 1.071155780 0.275087420 0.494704760 H17 H 0.567015270 0.232284020 0.027234790 H18 H 0.490184780 0.151268230 0.227722950 H19 H 0.657831070 0.088184320 0.041711600 H20 H 0.742947620 0.829410460 0.060592480 H21 H 0.799895350 0.857126220 0.223666310 H22 H 0.590692520 0.862740020 0.276610750 #END data_-94.666_art_1_2579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.938 _cell_length_b 10.2072 _cell_length_c 6.4734 _cell_angle_alpha 85.69 _cell_angle_beta 97.5089 _cell_angle_gamma 139.429 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.762361180 0.922041930 0.546606280 O2 O 0.636973060 0.887424070 0.348353500 O3 O 0.442332410 0.620540230 0.686534770 O4 O 0.368231380 0.789497420 0.708191510 O5 O 0.358648170 0.994773650 0.754450320 C1 C 0.295966150 0.546610960 0.217835350 C2 C 0.374897950 0.461711810 0.317548690 C3 C 0.619142170 0.614174610 0.436955660 C4 C 0.660349320 0.735101320 0.614164500 C5 C 0.327666020 0.653642780 0.580056840 C6 C 0.387316960 0.718992620 0.355050780 C7 C 0.301625630 0.799072910 0.263685510 C8 C 0.036558450 0.626960050 0.216309130 C9 C -0.047264900 0.465484380 0.070279670 C10 C 0.030416440 0.377673120 0.156077950 C11 C 0.407333230 0.973538040 0.406076740 C12 C 0.371147110 0.920168500 0.634166150 C13 C 0.337440370 1.068756010 0.330945820 C14 C -0.052460640 0.222419360 -0.001094570 C15 C 0.820456290 0.787201420 0.802308340 H1 H 0.373618660 0.863550150 0.114445930 H2 H -0.017853020 0.687651300 0.144101570 H3 H -0.045825980 0.559560810 0.360796190 H4 H -0.236359800 0.343127020 0.039528560 H5 H 0.018634840 0.531173090 -0.080868280 H6 H -0.053783080 0.297680450 0.297690740 H7 H 0.378949700 0.620766830 0.074518950 H8 H 0.251773070 0.344982450 0.424891050 H9 H 0.365981350 0.387116120 0.195352460 H10 H 0.645058550 0.530614630 0.505815840 H11 H 0.752500490 0.721958980 0.332686940 H12 H 0.143099210 0.510231920 0.576789000 H13 H 0.595352470 1.089157860 0.406675330 H14 H 0.374034580 1.114612430 0.169911290 H15 H 0.434138290 1.201245190 0.428785700 H16 H 0.153725770 0.965034200 0.338708750 H17 H -0.020157750 0.142689270 0.062726440 H18 H 0.034482790 0.295126070 -0.142461350 H19 H -0.238698900 0.109458120 -0.047328900 H20 H 0.734228870 0.649059740 0.881756430 H21 H 0.857964630 0.888873690 0.909384690 H22 H 0.981576330 0.858691110 0.754050670 #END data_-94.646_art_19_4557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.1881 _cell_length_b 9.3244 _cell_length_c 16.0203 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.699988450 0.391260450 0.015807890 O2 O -1.829828880 0.360107320 0.049090800 O3 O -1.689639000 0.623197140 0.066903400 O4 O -1.836565510 0.656819730 -0.039200840 O5 O -1.953340460 0.669593920 -0.154828860 C1 C -1.898457600 0.479506870 0.174520380 C2 C -1.759789730 0.494304870 0.212801510 C3 C -1.646181430 0.426549050 0.163461820 C4 C -1.633702260 0.481534830 0.072835600 C5 C -1.823413580 0.625118550 0.048356590 C6 C -1.896092110 0.489550200 0.077715920 C7 C -2.033721090 0.482040340 0.038554440 C8 C -2.126023730 0.593915090 0.077476690 C9 C -2.132770910 0.575627240 0.172365320 C10 C -1.997740890 0.584770590 0.214881650 C11 C -2.021081080 0.487686570 -0.057282170 C12 C -1.938607170 0.613045290 -0.088204050 C13 C -2.151795430 0.479385560 -0.104153750 C14 C -2.011288250 0.560510180 0.309279800 C15 C -1.494025230 0.490829820 0.040571390 H1 H -2.072579390 0.375756880 0.054494630 H2 H -2.224073700 0.581976120 0.050755190 H3 H -2.094068270 0.703006570 0.061768320 H4 H -2.197880040 0.656815290 0.199251490 H5 H -2.177175230 0.471210230 0.186775920 H6 H -1.960282240 0.694175090 0.205747760 H7 H -1.933744430 0.370249750 0.186700430 H8 H -1.737833530 0.608265710 0.221129350 H9 H -1.760383510 0.446797030 0.275142210 H10 H -1.554816000 0.451596520 0.196185480 H11 H -1.654646560 0.309830740 0.161212830 H12 H -1.863556730 0.718219260 0.080833000 H13 H -1.962472690 0.393515400 -0.074417430 H14 H -2.207436600 0.385243920 -0.084018670 H15 H -2.134298570 0.471315690 -0.171079520 H16 H -2.211976630 0.574665240 -0.093896330 H17 H -1.919529880 0.580031290 0.342576710 H18 H -2.042334320 0.450409260 0.322632200 H19 H -2.085246690 0.632637410 0.335444420 H20 H -1.442812390 0.576183150 0.073878320 H21 H -1.495299340 0.516399450 -0.025832280 H22 H -1.442930140 0.389382800 0.050449430 #END data_-94.621_art_4_4281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.0822 _cell_length_b 13.1591 _cell_length_c 6.8734 _cell_angle_alpha 90.0 _cell_angle_beta 145.8343 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.642736610 0.139026470 1.235167410 O2 O 0.568174600 0.158272400 1.286991980 O3 O 0.576403520 0.294176520 0.978695480 O4 O 0.334318270 0.217348400 0.532819390 O5 O 0.122462670 0.121231220 0.118619430 C1 C 0.550624680 0.330454030 1.368791750 C2 C 0.702555000 0.368468420 1.543330470 C3 C 0.799458880 0.288604390 1.607944170 C4 C 0.705520240 0.231535510 1.278690820 C5 C 0.437142610 0.281852050 0.831624460 C6 C 0.465281270 0.246934380 1.093518540 C7 C 0.309805520 0.211511520 0.904756340 C8 C 0.200861550 0.302017460 0.750949720 C9 C 0.284802750 0.380041370 1.032251630 C10 C 0.439912370 0.419358010 1.225360880 C11 C 0.236954910 0.126527380 0.646897130 C12 C 0.221706930 0.154959950 0.405338280 C13 C 0.081659200 0.083521150 0.443686800 C14 C 0.520280880 0.494317410 1.510888220 C15 C 0.801196630 0.202685340 1.274279370 H1 H 0.342438660 0.177194190 1.103835190 H2 H 0.094487460 0.274760890 0.631014720 H3 H 0.160660700 0.338053470 0.542789180 H4 H 0.206302060 0.444431970 0.918304840 H5 H 0.310096520 0.345359170 1.220106120 H6 H 0.410182230 0.461378280 1.038156720 H7 H 0.584858920 0.291217910 1.565435950 H8 H 0.671139710 0.428957000 1.384181980 H9 H 0.779470950 0.402959860 1.792168030 H10 H 0.898076560 0.327665470 1.716626150 H11 H 0.849816670 0.231988120 1.797639260 H12 H 0.380132220 0.356243170 0.729630580 H13 H 0.324473880 0.065100480 0.804855520 H14 H 0.096248790 0.059185130 0.621239640 H15 H 0.044901870 0.018296340 0.290465450 H16 H -0.013720530 0.139247220 0.264264640 H17 H 0.622587930 0.531295180 1.630932430 H18 H 0.559829500 0.455636690 1.715114510 H19 H 0.437722690 0.554039220 1.404443250 H20 H 0.832530780 0.271691930 1.252104650 H21 H 0.730395860 0.154244390 1.051140670 H22 H 0.908555630 0.162652200 1.511965570 #END data_-94.484_art_92_1144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 6.6306 _cell_length_b 6.6306 _cell_length_c 67.8657 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -8.833155560 8.955330760 0.706832920 O2 O -9.008958610 9.006111590 0.694986090 O3 O -8.687586380 9.272230310 0.705249830 O4 O -8.624312550 9.164202170 0.673855960 O5 O -8.542977600 9.012933690 0.646037910 C1 C -9.129858060 9.347459890 0.695418070 C2 C -9.061553280 9.395361310 0.716694980 C3 C -8.965044500 9.221366770 0.728327040 C4 C -8.779599500 9.126108480 0.718160330 C5 C -8.764515400 9.272564400 0.686117340 C6 C -8.984138450 9.198634160 0.684924930 C7 C -9.043848990 9.156466670 0.663421450 C8 C -9.069515450 9.353612370 0.651785140 C9 C -9.223406010 9.491873130 0.661811820 C10 C -9.168928890 9.541750920 0.683286040 C11 C -8.895407810 9.002553530 0.654502640 C12 C -8.675141960 9.061455190 0.657146350 C13 C -8.939689840 8.945471720 0.633079110 C14 C -9.332820900 9.674606950 0.692608960 C15 C -8.617196070 9.052691530 0.732164160 H1 H -9.192018630 9.083023350 0.664035530 H2 H -9.119622800 9.318811470 0.636831390 H3 H -8.924534340 9.431769600 0.650213710 H4 H -9.238673270 9.632312870 0.653459980 H5 H -9.372098000 9.419012000 0.661485960 H6 H -9.028525110 9.629808530 0.683113650 H7 H -9.272675780 9.264073060 0.696190370 H8 H -8.953481480 9.519969270 0.716261410 H9 H -9.191589050 9.449340130 0.725058890 H10 H -8.916726020 9.280740180 0.742599590 H11 H -9.073526210 9.101013580 0.731236510 H12 H -8.757351460 9.428885300 0.681120650 H13 H -8.910479930 8.866297540 0.663546610 H14 H -9.095888490 8.894830740 0.631564150 H15 H -8.840063520 8.823930610 0.628392290 H16 H -8.915269000 9.071928950 0.623053240 H17 H -9.289965600 9.729224340 0.707193770 H18 H -9.474718220 9.591371680 0.694079140 H19 H -9.362146620 9.806568860 0.683379060 H20 H -8.546800700 9.182871590 0.739191280 H21 H -8.502696140 8.970190040 0.723919560 H22 H -8.682308550 8.954897250 0.743424220 #END data_-94.484_art_92_3868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 6.6306 _cell_length_b 6.6306 _cell_length_c 67.8657 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.166844490 0.955330770 0.543167070 O2 O 0.008958580 1.006111600 0.555013910 O3 O -0.312413660 1.272230310 0.544750170 O4 O -0.375687490 1.164202170 0.576144030 O5 O -0.457022460 1.012933690 0.603962080 C1 C 0.129858060 1.347459910 0.554581940 C2 C 0.061553260 1.395361330 0.533305030 C3 C -0.034955530 1.221366780 0.521672960 C4 C -0.220400540 1.126108480 0.531839670 C5 C -0.235484630 1.272564410 0.563882650 C6 C -0.015861570 1.198634170 0.565075070 C7 C 0.043848980 1.156466680 0.586578550 C8 C 0.069515460 1.353612380 0.598214860 C9 C 0.223406020 1.491873140 0.588188190 C10 C 0.168928890 1.541750940 0.566713970 C11 C -0.104592220 1.002553540 0.595497350 C12 C -0.324858080 1.061455190 0.592853650 C13 C -0.060310180 0.945471720 0.616920880 C14 C 0.332820930 1.674606970 0.557391040 C15 C -0.382804000 1.052691550 0.517835830 H1 H 0.192018630 1.083023360 0.585964470 H2 H 0.119622810 1.318811480 0.613168610 H3 H -0.075465660 1.431769610 0.599786290 H4 H 0.238673300 1.632312880 0.596540020 H5 H 0.372098020 1.419012020 0.588514050 H6 H 0.028525110 1.629808540 0.566886350 H7 H 0.272675790 1.264073080 0.553809630 H8 H -0.046518540 1.519969290 0.533738590 H9 H 0.191589050 1.449340150 0.524941110 H10 H -0.083274020 1.280740200 0.507400410 H11 H 0.073526180 1.101013600 0.518763490 H12 H -0.242648550 1.428885310 0.568879350 H13 H -0.089520100 0.866297540 0.586453380 H14 H 0.095888480 0.894830750 0.618435840 H15 H -0.159936510 0.823930610 0.621607700 H16 H -0.084731020 1.071928960 0.626946760 H17 H 0.289965620 1.729224370 0.542806240 H18 H 0.474718250 1.591371710 0.555920870 H19 H 0.362146660 1.806568880 0.566620960 H20 H -0.453199370 1.182871600 0.510808720 H21 H -0.497303940 0.970190040 0.526080430 H22 H -0.317691520 0.954897260 0.506575780 #END data_-94.471_art_19_4006 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 15.8563 _cell_length_b 14.3373 _cell_length_c 6.4778 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.819869920 0.220710960 -6.797811520 O2 O 0.769819420 0.196709810 -6.617101530 O3 O 0.715711520 0.307766040 -6.957702350 O4 O 0.662709650 0.161432500 -7.011266670 O5 O 0.633486850 0.014581640 -7.082576100 C1 C 0.662167500 0.303239130 -6.505820900 C2 C 0.706684320 0.392757050 -6.582320220 C3 C 0.794800310 0.380346830 -6.677460330 C4 C 0.797591860 0.311789160 -6.861339250 C5 C 0.661837850 0.240622480 -6.874612120 C6 C 0.680831080 0.218111480 -6.647072980 C7 C 0.633907960 0.129349270 -6.579516510 C8 C 0.538801280 0.147415750 -6.557657150 C9 C 0.522144700 0.227838700 -6.407561220 C10 C 0.566514550 0.318913020 -6.470035720 C11 C 0.658590580 0.048289410 -6.723733470 C12 C 0.648414780 0.071471960 -6.951725940 C13 C 0.616698600 -0.044958640 -6.671438360 C14 C 0.549557360 0.395366850 -6.309354330 C15 C 0.860769010 0.336961240 -7.028031500 H1 H 0.658151750 0.112157760 -6.425487920 H2 H 0.507863320 0.084197940 -6.501702080 H3 H 0.510375680 0.162649500 -6.708372660 H4 H 0.454234980 0.240428960 -6.395059990 H5 H 0.543579040 0.207459210 -6.252801830 H6 H 0.538829180 0.342231460 -6.616749420 H7 H 0.690033080 0.283523810 -6.356945080 H8 H 0.666515180 0.426734350 -6.697220780 H9 H 0.712236190 0.441403020 -6.453207910 H10 H 0.816037030 0.448550670 -6.732311060 H11 H 0.840525290 0.356542350 -6.562866340 H12 H 0.598366950 0.269622120 -6.886398070 H13 H 0.726949390 0.039998260 -6.705517220 H14 H 0.627731470 -0.062778020 -6.509525030 H15 H 0.642672780 -0.100192460 -6.767874860 H16 H 0.548755440 -0.043312180 -6.698636270 H17 H 0.573145340 0.463359460 -6.358519280 H18 H 0.579326450 0.378184480 -6.161586740 H19 H 0.481814430 0.402511640 -6.281967850 H20 H 0.839453620 0.400077930 -7.106327170 H21 H 0.864514860 0.280441280 -7.140258330 H22 H 0.922858340 0.349118160 -6.960533750 #END data_-94.248_art_5_6434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,+y,-z 4 1/2-x,1/2+y,-z _cell_length_a 25.7294 _cell_length_b 6.4439 _cell_length_c 14.0656 _cell_angle_alpha 90.0 _cell_angle_beta 41.0154 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.913743290 0.438224770 0.136409690 O2 O 0.892282410 0.242274520 0.121467200 O3 O 0.836615580 0.643480570 0.144533630 O4 O 0.935906570 0.560508980 -0.096312700 O5 O 1.045425490 0.497383080 -0.327776240 C1 C 0.764263100 0.212087490 0.225116130 C2 C 0.721563810 0.366091170 0.350986660 C3 C 0.771110300 0.457974280 0.364072370 C4 C 0.847029140 0.570757690 0.226286770 C5 C 0.858808610 0.500830720 0.044216130 C6 C 0.852024070 0.273861360 0.086561790 C7 C 0.894560280 0.128401160 -0.042175040 C8 C 0.848110280 0.108123140 -0.071550910 C9 C 0.763343450 0.034484650 0.064367880 C10 C 0.717613230 0.176782500 0.195926870 C11 C 0.981580680 0.197343310 -0.172391320 C12 C 0.990717290 0.426723880 -0.208490050 C13 C 1.031040680 0.063038640 -0.307987970 C14 C 0.634334370 0.089916530 0.329212030 C15 C 0.869953300 0.756821740 0.254652350 H1 H 0.895031980 -0.025062170 -0.009020910 H2 H 0.878171940 -0.002344280 -0.159618310 H3 H 0.847342600 0.256180770 -0.109016130 H4 H 0.730811550 0.022623170 0.042158170 H5 H 0.765207160 -0.122812350 0.091750220 H6 H 0.710531030 0.328104990 0.170685060 H7 H 0.768434440 0.061844930 0.255812980 H8 H 0.698440840 0.494946560 0.340535660 H9 H 0.670258450 0.288540660 0.453073110 H10 H 0.734113070 0.570081850 0.453005690 H11 H 0.788447780 0.338924880 0.391360270 H12 H 0.818605130 0.526115010 0.040045290 H13 H 1.007054600 0.184445630 -0.136065140 H14 H 1.026769250 -0.100396530 -0.281781720 H15 H 1.092998740 0.109792880 -0.390542560 H16 H 1.011821310 0.078695490 -0.355233900 H17 H 0.597500300 0.196952980 0.420834440 H18 H 0.637364160 -0.056843940 0.364150640 H19 H 0.603980290 0.059664850 0.303845070 H20 H 0.826315250 0.879490520 0.304196520 H21 H 0.927880530 0.813540480 0.152397280 H22 H 0.871784210 0.714565350 0.327221530 #END data_-94.215_art_19_5504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.2765 _cell_length_b 13.2847 _cell_length_c 15.5333 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.016772460 0.106949460 0.677706600 O2 O 1.111677260 0.193119290 0.714758300 O3 O 1.233639600 -0.010912980 0.719252600 O4 O 1.391671620 0.065629080 0.610149260 O5 O 1.500697090 0.135375840 0.491913190 C1 C 1.302685480 0.167071960 0.838836490 C2 C 1.191436360 0.077943480 0.876030590 C3 C 1.015674590 0.048350200 0.827280450 C4 C 1.046985680 0.022611430 0.731400870 C5 C 1.358332100 0.066108430 0.701511000 C6 C 1.299927960 0.168519700 0.738819360 C7 C 1.417065780 0.253728570 0.700367520 C8 C 1.613933330 0.251401730 0.736113930 C9 C 1.612716140 0.256446100 0.834594360 C10 C 1.499911630 0.171703430 0.876446130 C11 C 1.400631130 0.251274720 0.601442820 C12 C 1.439997550 0.148137770 0.562903040 C13 C 1.509757060 0.333494130 0.555028390 C14 C 1.499291650 0.183454640 0.974774300 C15 C 0.922166640 -0.059083000 0.696317130 H1 H 1.353632440 0.324203860 0.722149230 H2 H 1.691225090 0.315083440 0.710239950 H3 H 1.686508450 0.183547610 0.714511950 H4 H 1.753692050 0.253790330 0.859117800 H5 H 1.556076600 0.329341290 0.854774750 H6 H 1.568339080 0.100049400 0.861530230 H7 H 1.232691150 0.237180390 0.856854150 H8 H 1.280498200 0.011682470 0.879016920 H9 H 1.153208860 0.095589580 0.942354450 H10 H 0.957747300 -0.018077150 0.858781210 H11 H 0.912033150 0.107712370 0.830530060 H12 H 1.487961700 0.043199970 0.730958840 H13 H 1.254359250 0.262939520 0.587621430 H14 H 1.473998180 0.407587070 0.580731100 H15 H 1.478736380 0.332417260 0.486417560 H16 H 1.657833740 0.322743600 0.561743590 H17 H 1.435787780 0.119331650 1.007119340 H18 H 1.424659030 0.251440830 0.993991890 H19 H 1.639807290 0.190133140 0.999074390 H20 H 0.959267540 -0.130679550 0.726015160 H21 H 0.940791230 -0.065132050 0.626864580 H22 H 0.778792010 -0.041821040 0.710687800 #END data_-94.156_art_19_2400 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.2384 _cell_length_b 19.4081 _cell_length_c 6.4707 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.804639250 0.162391860 0.771089020 O2 O 0.862374830 0.158491290 0.967398970 O3 O 0.955089900 0.137108140 0.567984240 O4 O 0.998394790 0.247373970 0.661696750 O5 O 1.011366720 0.358017630 0.734923700 C1 C 1.017298960 0.083107210 0.994465400 C2 C 0.976669940 0.029526900 0.835171010 C3 C 0.862820910 0.041977980 0.741947160 C4 C 0.849690720 0.112776070 0.635652740 C5 C 1.011486810 0.175826630 0.715008790 C6 C 0.980445620 0.157434530 0.938732730 C7 C 1.024398780 0.211992520 1.089684610 C8 C 1.149089170 0.206615120 1.112468030 C9 C 1.182449450 0.133994710 1.180091100 C10 C 1.142103410 0.077454010 1.032199460 C11 C 0.980573330 0.283407780 1.026374670 C12 C 1.000439920 0.300518010 0.799857560 C13 C 1.017495970 0.342551320 1.166453280 C14 C 1.175032310 0.006044650 1.113101270 C15 C 0.775166610 0.112623270 0.448413970 H1 H 0.988461200 0.199684540 1.240597660 H2 H 1.177117070 0.244135880 1.226620510 H3 H 1.190005090 0.220194660 0.967178600 H4 H 1.271468090 0.130790950 1.193808140 H5 H 1.149551700 0.123995000 1.335107540 H6 H 1.183417000 0.085020100 0.883122690 H7 H 0.976349670 0.072823990 1.142229280 H8 H 1.035422070 0.026866160 0.707983760 H9 H 0.976353320 -0.021287100 0.907836990 H10 H 0.848068470 0.001970700 0.626261810 H11 H 0.798711010 0.037339970 0.858571770 H12 H 1.097952800 0.164598690 0.690925320 H13 H 0.891340440 0.279456190 1.036674910 H14 H 0.998276910 0.330915920 1.327774010 H15 H 0.975881430 0.390028430 1.123139920 H16 H 1.105160720 0.352127990 1.153874170 H17 H 1.157160640 -0.034847150 1.002312060 H18 H 1.132095410 -0.005966190 1.257190450 H19 H 1.262712590 0.004393350 1.145249730 H20 H 0.814341050 0.083575210 0.324522540 H21 H 0.762003030 0.165401670 0.396351000 H22 H 0.696884220 0.088877530 0.486445460 #END data_-94.151_art_4_2194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.8585 _cell_length_b 6.4607 _cell_length_c 20.072 _cell_angle_alpha 90.0 _cell_angle_beta 123.1037 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.303719830 0.156446940 0.340215760 O2 O 0.286258180 0.338341610 0.294463990 O3 O 0.590357100 -0.005409520 0.331624410 O4 O 0.279370350 -0.055674110 0.204363430 O5 O -0.051199110 -0.123805310 0.091373120 C1 C 0.625072430 0.447942100 0.297173290 C2 C 0.804947820 0.369096100 0.382121660 C3 C 0.706914780 0.273662110 0.428137190 C4 C 0.538477350 0.090815630 0.385026020 C5 C 0.471348470 0.079582480 0.255362200 C6 C 0.405222010 0.308142720 0.253299740 C7 C 0.228903660 0.378014660 0.167325710 C8 C 0.345079050 0.399877570 0.120407570 C9 C 0.552206760 0.548640780 0.162512670 C10 C 0.736071930 0.483822070 0.248420590 C11 C 0.014180710 0.235130490 0.129778110 C12 C 0.075179620 0.006068650 0.137709340 C13 C -0.176894690 0.289782520 0.043962310 C14 C 0.934021020 0.643287380 0.287814570 C15 C 0.548868340 -0.077098780 0.439673480 H1 H 0.170761920 0.532736180 0.171690880 H2 H 0.217688800 0.457493060 0.060731410 H3 H 0.401753790 0.248536430 0.112211700 H4 H 0.634385040 0.561143350 0.128801230 H5 H 0.488573260 0.704175970 0.163091240 H6 H 0.811609800 0.336311140 0.245909910 H7 H 0.558059560 0.597540200 0.302126640 H8 H 0.915908050 0.253290180 0.378894030 H9 H 0.918698510 0.497444770 0.417352070 H10 H 0.853680990 0.217078700 0.485051540 H11 H 0.616103010 0.388914760 0.441352360 H12 H 0.589234840 0.067354620 0.234894010 H13 H -0.057712980 0.253328240 0.166640900 H14 H -0.226372140 0.452471450 0.039802190 H15 H -0.330178360 0.194225500 0.024029110 H16 H -0.121345330 0.262725620 0.003039670 H17 H 1.078544150 0.592400600 0.346061190 H18 H 0.871617070 0.791711240 0.295572090 H19 H 1.003168060 0.670834030 0.250741950 H20 H 0.715686490 -0.156919800 0.466990270 H21 H 0.409310980 -0.188377440 0.405152120 H22 H 0.531307040 -0.009922070 0.486023850 #END data_-94.063_art_19_2044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.9013 _cell_length_b 6.5383 _cell_length_c 16.3763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.196678320 -0.000539640 0.121105010 O2 O 0.254345920 0.084189110 0.187128060 O3 O 0.170735390 0.308245670 0.055559360 O4 O 0.070922260 0.350415140 0.165255800 O5 O -0.034923490 0.338730240 0.265410480 C1 C 0.347609700 0.386369220 0.161097360 C2 C 0.365288630 0.343021180 0.069495020 C3 C 0.325692880 0.140116140 0.036011620 C4 C 0.216479080 0.111012930 0.049071720 C5 C 0.166649770 0.385880320 0.134830790 C6 C 0.248022270 0.306502140 0.190075650 C7 C 0.226981760 0.356751460 0.280051610 C8 C 0.239501870 0.586312980 0.297131500 C9 C 0.340361010 0.657890590 0.272720590 C10 C 0.364489060 0.614446020 0.182756200 C11 C 0.128638100 0.265577960 0.303879070 C12 C 0.047943840 0.324903280 0.245661640 C13 C 0.099432330 0.302966880 0.392763230 C14 C 0.467564960 0.683362140 0.163347530 C15 C 0.165837500 -0.004887220 -0.018648850 H1 H 0.281730190 0.275404360 0.315760070 H2 H 0.227825420 0.615577090 0.362060030 H3 H 0.184840610 0.675905770 0.264617800 H4 H 0.347888070 0.821923710 0.284537030 H5 H 0.393603750 0.581124630 0.311637500 H6 H 0.315634760 0.706693420 0.144979740 H7 H 0.399196000 0.295616220 0.196642570 H8 H 0.334009500 0.467486080 0.033593300 H9 H 0.442674650 0.346296990 0.057913860 H10 H 0.339805350 0.136228080 -0.029662780 H11 H 0.362394230 0.008760120 0.062996050 H12 H 0.173057910 0.551607760 0.128876570 H13 H 0.135738050 0.100065950 0.294797400 H14 H 0.156266140 0.251191210 0.434050640 H15 H 0.033697070 0.219386690 0.406863050 H16 H 0.085322730 0.464467070 0.404786820 H17 H 0.484000970 0.673336020 0.098289200 H18 H 0.520115450 0.589784120 0.196330580 H19 H 0.478313490 0.842362670 0.181939530 H20 H 0.165386580 0.089386530 -0.073619200 H21 H 0.091768680 -0.036039850 -0.000635290 H22 H 0.202948740 -0.148545990 -0.031225680 #END data_-94.043_art_19_3207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.1327 _cell_length_b 15.2812 _cell_length_c 10.8258 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.304384250 0.735112390 0.487699880 O2 O 0.403616980 0.729485920 0.382791760 O3 O 0.259126990 0.586324770 0.500074550 O4 O 0.126025870 0.618640360 0.327092550 O5 O -0.018542570 0.668030240 0.179640720 C1 C 0.545275320 0.598461970 0.356087370 C2 C 0.556762980 0.575684230 0.494918250 C3 C 0.488387350 0.641339930 0.585756990 C4 C 0.324509830 0.660066510 0.562193440 C5 C 0.266775040 0.590147500 0.371487350 C6 C 0.397787980 0.643782080 0.324020990 C7 C 0.381046570 0.663208150 0.185367580 C8 C 0.406149790 0.580463230 0.107536200 C9 C 0.556173660 0.540338590 0.135466740 C10 C 0.577697320 0.518204290 0.272809050 C11 C 0.234452610 0.710717250 0.163289910 C12 C 0.103695470 0.663644960 0.219800760 C13 C 0.204970030 0.734836750 0.028319730 C14 C 0.731842900 0.481243560 0.294747160 C15 C 0.235194390 0.677060860 0.677822070 H1 H 0.468547030 0.709607840 0.162229220 H2 H 0.399280880 0.597167370 0.009585300 H3 H 0.319414850 0.532209570 0.124279060 H4 H 0.571897930 0.481068090 0.080223050 H5 H 0.641973340 0.586350280 0.106619560 H6 H 0.498960660 0.466552320 0.296832840 H7 H 0.627817750 0.648524470 0.335092110 H8 H 0.505441700 0.511948350 0.510567850 H9 H 0.672253390 0.568205910 0.519033930 H10 H 0.499204020 0.614337480 0.678856450 H11 H 0.546397520 0.703847120 0.584698820 H12 H 0.277982690 0.522571610 0.340197460 H13 H 0.241315060 0.771518140 0.216814410 H14 H 0.296961570 0.772026400 -0.009447190 H15 H 0.106356160 0.774671940 0.021577130 H16 H 0.187894670 0.676984170 -0.029096270 H17 H 0.746189420 0.456874560 0.388756400 H18 H 0.815394770 0.531293230 0.278080890 H19 H 0.753460720 0.426814310 0.231758610 H20 H 0.227100950 0.616451700 0.730650160 H21 H 0.125350220 0.698178370 0.651992090 H22 H 0.287309050 0.727329300 0.734328420 #END data_-94.029_art_4_3062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.5561 _cell_length_b 10.2297 _cell_length_c 9.64 _cell_angle_alpha 90.0 _cell_angle_beta 147.8238 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.595204610 0.485097660 0.792154710 O2 O 0.541409310 0.348938200 0.730419140 O3 O 0.888328060 0.441861910 1.167053890 O4 O 0.827061610 0.397186040 1.315879920 O5 O 0.745542330 0.386990630 1.430540860 C1 C 0.725403530 0.185218170 0.865699470 C2 C 0.802169950 0.273582120 0.849240160 C3 C 0.730746770 0.413515030 0.748681190 C4 C 0.747112170 0.492608110 0.905492360 C5 C 0.842605850 0.341334850 1.199229230 C6 C 0.684707110 0.262793840 0.948348050 C7 C 0.615999130 0.175638060 0.978174150 C8 C 0.737675460 0.059925940 1.161245630 C9 C 0.766764190 -0.019485120 1.065826530 C10 C 0.838412980 0.062716070 1.036950210 C11 C 0.573758550 0.261513070 1.051136760 C12 C 0.722024380 0.350230090 1.283804780 C13 C 0.501909730 0.186400370 1.083910090 C14 C 0.858557160 -0.021846790 0.932117300 C15 C 0.779515150 0.637552860 0.926653240 H1 H 0.493473770 0.135201190 0.784044170 H2 H 0.681914680 -0.002750890 1.170038680 H3 H 0.861553360 0.094101480 1.361030660 H4 H 0.854854430 -0.100777300 1.199369370 H5 H 0.643950210 -0.063584290 0.876705290 H6 H 0.967780630 0.096440580 1.232193880 H7 H 0.598475330 0.150959630 0.668401830 H8 H 0.941822790 0.280024350 1.042683390 H9 H 0.782215440 0.226544450 0.723257300 H10 H 0.802716700 0.465052010 0.759865500 H11 H 0.595097070 0.414036740 0.544622420 H12 H 0.954270030 0.276496870 1.347055690 H13 H 0.474456030 0.330226310 0.888840790 H14 H 0.390662660 0.127612490 0.910492530 H15 H 0.461272180 0.254443610 1.112542530 H16 H 0.598275770 0.121681830 1.252989240 H17 H 0.924698840 0.029863150 0.933085680 H18 H 0.732511070 -0.053337260 0.732020510 H19 H 0.933504570 -0.109711180 1.051184840 H20 H 0.908677600 0.650997590 1.049082120 H21 H 0.771912210 0.687310850 1.016765460 H22 H 0.684572600 0.678958330 0.734210580 #END data_-93.996_art_4_725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.0287 _cell_length_b 13.0238 _cell_length_c 10.4675 _cell_angle_alpha 90.0 _cell_angle_beta 110.4925 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.403939000 0.031239010 0.205684770 O2 O 0.312688380 -0.071486150 0.163285220 O3 O 0.095829660 0.081852490 0.275116840 O4 O -0.094383830 0.086311910 0.044005080 O5 O -0.225038160 0.106203890 -0.179273240 C1 C 0.074042750 -0.151985780 0.276466350 C2 C 0.193118220 -0.098463260 0.415630600 C3 C 0.403459450 -0.027525050 0.427965970 C4 C 0.345572590 0.059216890 0.320579060 C5 C -0.042010690 0.023362520 0.164044100 C6 C 0.067428590 -0.081908910 0.155046240 C7 C -0.060482480 -0.131780100 0.015375290 C8 C -0.308785340 -0.169133750 0.003337860 C9 C -0.295298240 -0.243092980 0.119537740 C10 C -0.172420220 -0.196319100 0.261751310 C11 C -0.050694880 -0.058360460 -0.098053300 C12 C -0.136174270 0.049711530 -0.084534240 C13 C -0.170119880 -0.099592430 -0.242979670 C14 C -0.157686890 -0.275639440 0.372936540 C15 C 0.476579750 0.159025620 0.370913280 H1 H 0.044095280 -0.199824270 0.011192460 H2 H -0.390987090 -0.207718890 -0.094609320 H3 H -0.424225810 -0.103981090 0.003272640 H4 H -0.473519070 -0.268277730 0.110302840 H5 H -0.198834110 -0.312435420 0.109767660 H6 H -0.283005060 -0.132549830 0.273628140 H7 H 0.186489560 -0.216597710 0.269875350 H8 H 0.059706060 -0.053227050 0.439486800 H9 H 0.254269110 -0.157173110 0.494819600 H10 H 0.460700680 0.007923020 0.529034720 H11 H 0.554064510 -0.070583690 0.420677290 H12 H -0.211337570 0.011865940 0.178124550 H13 H 0.138139560 -0.047696620 -0.080571630 H14 H -0.099372750 -0.175295390 -0.252931890 H15 H -0.138087410 -0.047797230 -0.316405140 H16 H -0.361733970 -0.106074600 -0.270230680 H17 H -0.092540000 -0.242263820 0.475042230 H18 H -0.039831380 -0.339060380 0.370615810 H19 H -0.332525410 -0.308186610 0.357082380 H20 H 0.410728850 0.193256110 0.445884880 H21 H 0.443630340 0.211951880 0.285552700 H22 H 0.666384640 0.144928130 0.417836290 #END data_-93.962_art_4_4805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.4822 _cell_length_b 6.4132 _cell_length_c 15.9888 _cell_angle_alpha 90.0 _cell_angle_beta 85.0225 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.988107550 0.045090570 0.870200180 O2 O 0.962226940 -0.140736090 0.820397020 O3 O 0.734076730 0.216325580 0.833424950 O4 O 0.911850530 0.251115350 0.710497570 O5 O 1.118483760 0.303986570 0.605747860 C1 C 0.661935150 -0.240512530 0.795778160 C2 C 0.571416780 -0.151478220 0.878807210 C3 C 0.696487050 -0.056182290 0.939949170 C4 C 0.817814880 0.120533120 0.901653710 C5 C 0.777417200 0.123398920 0.755407600 C6 C 0.826588900 -0.108728020 0.761556940 C7 C 0.913476360 -0.188673260 0.676907460 C8 C 0.774142080 -0.209423430 0.612221730 C9 C 0.619047650 -0.350705060 0.645579430 C10 C 0.525287690 -0.275616890 0.729565250 C11 C 1.078587530 -0.053316120 0.649616050 C12 C 1.038478210 0.179447320 0.650776370 C13 C 1.179112110 -0.118389960 0.566231140 C14 C 0.375843330 -0.428082650 0.760671940 C15 C 0.856326590 0.292512670 0.962661430 H1 H 0.963000840 -0.345935590 0.688970600 H2 H 0.838564070 -0.274241710 0.554010380 H3 H 0.722846360 -0.055796250 0.595840200 H4 H 0.520182060 -0.362427600 0.599172970 H5 H 0.670468610 -0.509140780 0.653690110 H6 H 0.461615150 -0.124986300 0.718267310 H7 H 0.719904680 -0.392862020 0.809229650 H8 H 0.474909650 -0.031702270 0.864018230 H9 H 0.494035000 -0.275416050 0.911894720 H10 H 0.612816390 0.008055150 0.993270260 H11 H 0.782945540 -0.174292620 0.964695640 H12 H 0.658091040 0.138308340 0.721128860 H13 H 1.169800010 -0.072017000 0.699214280 H14 H 1.214161050 -0.283823970 0.567662200 H15 H 1.302063700 -0.027908660 0.554877920 H16 H 1.099474500 -0.091474720 0.513173140 H17 H 0.294989570 -0.369580870 0.815818300 H18 H 0.431949390 -0.578971290 0.776996590 H19 H 0.285380450 -0.455508680 0.711639230 H20 H 0.732924130 0.379291770 0.979294460 H21 H 0.956447230 0.398517210 0.932840760 H22 H 0.905326470 0.226656010 1.019310940 #END data_-93.894_art_19_1812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.5421 _cell_length_b 9.7029 _cell_length_c 14.9037 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.785715060 0.753175560 0.866085200 O2 O 0.725058250 0.793039430 0.949891460 O3 O 0.989618000 0.746217060 0.923534210 O4 O 0.960608370 0.979643410 0.918760030 O5 O 0.921922610 1.198607840 0.890231260 C1 C 0.820438060 0.721812070 1.088662320 C2 C 0.879028450 0.586944780 1.052089380 C3 C 0.849926810 0.551214370 0.953720690 C4 C 0.888326710 0.664540440 0.886156970 C5 C 0.948983650 0.858772710 0.974188110 C6 C 0.817377130 0.837535830 1.016627300 C7 C 0.765094010 0.974649230 1.052814900 C8 C 0.836216570 1.019893330 1.137857780 C9 C 0.830819470 0.907237670 1.209704080 C10 C 0.884118470 0.768325910 1.177430350 C11 C 0.761535020 1.081159820 0.976102250 C12 C 0.887310630 1.094986830 0.926722150 C13 C 0.709681360 1.222545590 1.003154990 C14 C 0.871625320 0.659271210 1.251548180 C15 C 0.933727260 0.611139700 0.796081370 H1 H 0.666431910 0.954183010 1.072124610 H2 H 0.793595170 1.114460210 1.163820060 H3 H 0.935201830 1.045466100 1.122330960 H4 H 0.882821800 0.940419950 1.269508730 H5 H 0.731874520 0.892805490 1.230736630 H6 H 0.985835360 0.782485210 1.164180900 H7 H 0.719876020 0.702619690 1.103148690 H8 H 0.982136720 0.592043630 1.059743960 H9 H 0.846881600 0.501080570 1.093708330 H10 H 0.902295520 0.457459320 0.936811040 H11 H 0.749297550 0.529108930 0.943815790 H12 H 1.019121830 0.871630210 1.027414810 H13 H 0.697939470 1.037412650 0.925299350 H14 H 0.616716190 1.211580000 1.034921250 H15 H 0.699714750 1.287951240 0.944155110 H16 H 0.772871060 1.275790160 1.049717460 H17 H 0.919551810 0.563129660 1.234293660 H18 H 0.771768840 0.635613940 1.264780690 H19 H 0.913302910 0.696901840 1.314111170 H20 H 1.024732120 0.559474400 0.805240470 H21 H 0.946419220 0.697348410 0.750027730 H22 H 0.865192270 0.538546740 0.768199410 #END data_-93.880_art_4_90 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.2675 _cell_length_b 12.3191 _cell_length_c 13.5716 _cell_angle_alpha 90.0 _cell_angle_beta 132.1344 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.285983190 0.103648100 0.967599090 O2 O -0.333486620 0.100963070 1.058860820 O3 O 0.071843500 -0.027044460 1.077573890 O4 O 0.323786600 0.114524190 1.222175370 O5 O 0.537464180 0.267236580 1.331050380 C1 C -0.243758000 -0.065390280 1.173608220 C2 C -0.319000810 -0.141868330 1.063703380 C3 C -0.426583450 -0.087656970 0.935220920 C4 C -0.217569360 -0.002504090 0.956838970 C5 C 0.151227430 0.020714950 1.191317270 C6 C -0.105526950 0.042442580 1.180564030 C7 C -0.016221090 0.117528850 1.293422290 C8 C 0.176919900 0.057712600 1.427402580 C9 C 0.027675620 -0.044549760 1.419902840 C10 C -0.061792350 -0.123461590 1.309941780 C11 C 0.108684000 0.223498310 1.289449910 C12 C 0.344790500 0.204664410 1.286750940 C13 C 0.203428550 0.306294210 1.396401830 C14 C -0.218705010 -0.221988600 1.305050210 C15 C -0.215325760 0.003605150 0.845934430 H1 H -0.215828260 0.139044010 1.270088010 H2 H 0.226983030 0.111834850 1.504334100 H3 H 0.384111730 0.036478910 1.457969030 H4 H 0.168795860 -0.086773290 1.515614620 H5 H -0.164412780 -0.020717770 1.402242410 H6 H 0.135605270 -0.153461870 1.335809950 H7 H -0.445540290 -0.039376240 1.145880960 H8 H -0.128909460 -0.190193500 1.104253620 H9 H -0.483699400 -0.199141270 1.037105380 H10 H -0.457442010 -0.151279860 0.870473400 H11 H -0.634633930 -0.048216430 0.881705180 H12 H 0.297396540 -0.036565230 1.272100580 H13 H -0.065860690 0.259729110 1.192057200 H14 H 0.027486150 0.322717040 1.393275310 H15 H 0.265191620 0.382162890 1.380120510 H16 H 0.389205330 0.277957340 1.495952050 H17 H -0.260574930 -0.284686090 1.237078010 H18 H -0.425169390 -0.197924950 1.273287670 H19 H -0.089824630 -0.258867430 1.403489270 H20 H -0.120417410 -0.070740950 0.846149180 H21 H -0.085082880 0.072533820 0.862845190 H22 H -0.433951650 0.012475670 0.750014070 #END data_-93.861_art_20_3317 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 5 -x,+y,1/2-z 6 1/2-x,1/2+y,1/2-z 7 -x,-y,1/2+z 8 1/2-x,1/2-y,1/2+z _cell_length_a 6.4374 _cell_length_b 19.0056 _cell_length_c 25.2266 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.629538280 0.926923750 0.518121570 O2 O 1.432321460 0.926094020 0.546333570 O3 O 1.830840590 0.897336470 0.590814450 O4 O 1.753500600 1.011261930 0.612247650 O5 O 1.696548910 1.125306890 0.618944150 C1 C 1.395127300 0.849262780 0.621301180 C2 C 1.546762180 0.792043890 0.601260380 C3 C 1.641326800 0.803470850 0.545963410 C4 C 1.758472240 0.873928090 0.539684660 C5 C 1.689434110 0.939150630 0.618447910 C6 C 1.461854240 0.924230100 0.603579050 C7 C 1.318765790 0.982297460 0.625226260 C8 C 1.296054780 0.976873940 0.685726580 C9 C 1.217617710 0.903856300 0.701772080 C10 C 1.357366690 0.843808820 0.681872330 C11 C 1.392612710 1.054185390 0.604104960 C12 C 1.622719770 1.067780420 0.613545880 C13 C 1.261068350 1.116765160 0.622343000 C14 C 1.265775530 0.772250510 0.697726580 C15 C 1.945849550 0.870819380 0.503326050 H1 H 1.165150630 0.972371870 0.607920390 H2 H 1.187252530 1.016987520 0.699558000 H3 H 1.444251820 0.988178040 0.705457440 H4 H 1.204056910 0.900589470 0.744963390 H5 H 1.060249930 0.896346060 0.685952150 H6 H 1.508474270 0.848914990 0.701774400 H7 H 1.244936290 0.841362340 0.601566470 H8 H 1.674507020 0.787042150 0.629616390 H9 H 1.466247180 0.741438760 0.601037430 H10 H 1.751400400 0.760761200 0.538563390 H11 H 1.523058780 0.800864780 0.514975310 H12 H 1.712608820 0.927071360 0.660336170 H13 H 1.380995450 1.050558260 0.560814980 H14 H 1.097233650 1.107657240 0.613161130 H15 H 1.311295240 1.164568120 0.602246090 H16 H 1.275798300 1.126095220 0.664886190 H17 H 1.370778060 0.728729010 0.688816080 H18 H 1.119001280 0.762531420 0.677018550 H19 H 1.233931500 0.770880140 0.740293250 H20 H 2.066208280 0.839010380 0.522110750 H21 H 2.005868790 0.923808900 0.497037550 H22 H 1.903531240 0.847441230 0.465320860 #END data_-93.659_art_4_583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.0842 _cell_length_b 8.8514 _cell_length_c 9.737 _cell_angle_alpha 90.0 _cell_angle_beta 60.3948 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.942860280 0.724966340 0.898579150 O2 O 1.008858710 0.594276270 0.933364990 O3 O 1.071429210 0.690711400 0.627507190 O4 O 1.268230160 0.776577030 0.659673190 O5 O 1.430874120 0.890865040 0.714404410 C1 C 1.084032910 0.381253760 0.758021330 C2 C 0.962720540 0.403620620 0.706625840 C3 C 0.848510580 0.533318850 0.786353520 C4 C 0.923537790 0.689721430 0.767900800 C5 C 1.190431070 0.643429260 0.651458330 C6 C 1.138794400 0.533916920 0.791446760 C7 C 1.264843810 0.514723140 0.835371250 C8 C 1.398197470 0.420660020 0.710788630 C9 C 1.342161670 0.267079920 0.687569130 C10 C 1.217642850 0.279879650 0.640711100 C11 C 1.307710710 0.671012280 0.871678960 C12 C 1.345048980 0.786815770 0.741968080 C13 C 1.431565080 0.667546190 0.919075990 C14 C 1.163155290 0.122180790 0.624947390 C15 C 0.833692400 0.820786400 0.754572340 H1 H 1.213339370 0.450137890 0.945997450 H2 H 1.482760300 0.404062150 0.748537480 H3 H 1.457138360 0.481421300 0.597976620 H4 H 1.438117930 0.201989130 0.597537510 H5 H 1.297237290 0.202009340 0.797639840 H6 H 1.268985720 0.333668620 0.523832040 H7 H 1.029476860 0.324019190 0.873062910 H8 H 1.020851560 0.422342440 0.578926030 H9 H 0.897839980 0.298967980 0.728557670 H10 H 0.775494870 0.539022050 0.732806080 H11 H 0.774418550 0.512431210 0.912429980 H12 H 1.271717690 0.585925980 0.542950000 H13 H 1.202881600 0.715151170 0.971874270 H14 H 1.400017740 0.588940380 1.017078890 H15 H 1.446042870 0.779620270 0.956053550 H16 H 1.541970050 0.633327390 0.821063680 H17 H 1.085641450 0.126296860 0.576953890 H18 H 1.103976680 0.065410730 0.739792990 H19 H 1.260262790 0.051643160 0.546024690 H20 H 0.835250910 0.812789500 0.641969110 H21 H 0.886736060 0.926982050 0.758043450 H22 H 0.715976290 0.817668420 0.851086000 #END data_-93.657_art_19_1402 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.1606 _cell_length_b 10.5818 _cell_length_c 15.6847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.353925040 0.274361120 0.686268840 O2 O 0.378080250 0.399835930 0.721577480 O3 O 0.311979850 0.342242480 0.548126390 O4 O 0.097815860 0.404865030 0.609950800 O5 O -0.110194360 0.431891260 0.678269200 C1 C 0.476240560 0.561113980 0.630402580 C2 C 0.565829710 0.471055080 0.573045110 C3 C 0.564192390 0.330326280 0.597391680 C4 C 0.409850730 0.271913490 0.602261480 C5 C 0.243665320 0.443995330 0.588205310 C6 C 0.332901310 0.498807350 0.662633400 C7 C 0.238643620 0.588797480 0.716441300 C8 C 0.209287730 0.713121610 0.668802970 C9 C 0.352753440 0.776351010 0.642535320 C10 C 0.450200850 0.691026390 0.587258870 C11 C 0.102065710 0.517579550 0.747889600 C12 C 0.018781500 0.451538110 0.676684950 C13 C -0.000748830 0.596609520 0.803358420 C14 C 0.593942500 0.758572070 0.565876200 C15 C 0.401312090 0.134632270 0.574960820 H1 H 0.303961590 0.611873900 0.772980780 H2 H 0.147191300 0.776744790 0.709959320 H3 H 0.140767750 0.696571320 0.612517300 H4 H 0.330068820 0.864111430 0.608021750 H5 H 0.413235200 0.803494680 0.700143420 H6 H 0.392631520 0.674098390 0.526857900 H7 H 0.538767430 0.578187560 0.688991100 H8 H 0.526276190 0.479338200 0.507465270 H9 H 0.679375970 0.502639200 0.572501870 H10 H 0.626175300 0.278697910 0.549046800 H11 H 0.617984190 0.314001200 0.658562230 H12 H 0.230519740 0.516452050 0.539265920 H13 H 0.143395130 0.439137830 0.786703010 H14 H 0.059281940 0.638890170 0.856447880 H15 H -0.087353080 0.537262920 0.829115220 H16 H -0.052993840 0.672173550 0.767077900 H17 H 0.659689470 0.705935200 0.519961480 H18 H 0.659873460 0.772647600 0.623355860 H19 H 0.572155380 0.851652480 0.538394180 H20 H 0.421119310 0.128780620 0.506482780 H21 H 0.292567810 0.097875180 0.588494150 H22 H 0.482838550 0.078536830 0.608739900 #END data_-93.597_art_19_251 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 26.4976 _cell_length_b 7.6538 _cell_length_c 7.2806 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.373368710 0.435550370 1.454938400 O2 O 0.387404460 0.591973980 1.353364210 O3 O 0.361180360 0.261826520 1.198490890 O4 O 0.290707840 0.433204700 1.178646350 O5 O 0.220814660 0.586714600 1.209546560 C1 C 0.427739540 0.558836040 1.060078340 C2 C 0.454224260 0.383853490 1.104564550 C3 C 0.447585800 0.313214100 1.300759990 C4 C 0.392005520 0.288286610 1.359282980 C5 C 0.342424710 0.415348480 1.120978480 C6 C 0.375920750 0.575654280 1.158410260 C7 C 0.347809100 0.745043790 1.109090990 C8 C 0.342944330 0.766372140 0.899971000 C9 C 0.394880680 0.760250150 0.807982270 C10 C 0.424285990 0.591827690 0.850308940 C11 C 0.297915630 0.752913170 1.217687620 C12 C 0.265986860 0.588592620 1.198153630 C13 C 0.266389490 0.917129140 1.182456120 C14 C 0.476535030 0.597274360 0.759333140 C15 C 0.382858990 0.134568010 1.486419670 H1 H 0.371586310 0.852324210 1.159168030 H2 H 0.324647990 0.890951490 0.869461290 H3 H 0.318356470 0.664961510 0.842166210 H4 H 0.390767470 0.773992150 0.659053180 H5 H 0.417181780 0.872955000 0.854072680 H6 H 0.403420870 0.482295920 0.788998760 H7 H 0.450304270 0.665026760 1.119490930 H8 H 0.440632960 0.284092450 1.008981190 H9 H 0.494627900 0.398252450 1.078732370 H10 H 0.466332390 0.186122970 1.308158770 H11 H 0.465689450 0.398007850 1.401868040 H12 H 0.340832650 0.392014560 0.973181090 H13 H 0.308870280 0.752152490 1.362958380 H14 H 0.289178530 1.034307370 1.205012940 H15 H 0.234158250 0.920606270 1.275295250 H16 H 0.251571580 0.920781210 1.042567670 H17 H 0.496543970 0.473127420 0.771347130 H18 H 0.500130790 0.698943120 0.821267640 H19 H 0.473004380 0.626918160 0.612969290 H20 H 0.389022800 0.013677750 1.410246780 H21 H 0.343949590 0.137390510 1.535030000 H22 H 0.408582870 0.139651320 1.603345170 #END data_-93.503_art_19_4008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.2375 _cell_length_b 13.1179 _cell_length_c 18.6937 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.765215330 0.422953000 0.649985260 O2 O 0.687251360 0.522242950 0.673033090 O3 O 0.436066650 0.363615540 0.610773040 O4 O 0.382022000 0.354587200 0.731588260 O5 O 0.383093310 0.331964860 0.848456040 C1 C 0.383363670 0.594639150 0.612717700 C2 C 0.427720270 0.544522870 0.539325500 C3 C 0.633088370 0.480290550 0.533284570 C4 C 0.648590450 0.393097790 0.588601650 C5 C 0.357298640 0.418000080 0.669269880 C6 C 0.453930720 0.525496090 0.675967890 C7 C 0.401818410 0.571741080 0.749528550 C8 C 0.164116830 0.601600870 0.754772240 C9 C 0.102574010 0.674809540 0.694368740 C10 C 0.148005410 0.631477310 0.619470550 C11 C 0.484191840 0.499730400 0.808621080 C12 C 0.408517810 0.390136390 0.799652250 C13 C 0.444335850 0.537682920 0.884907530 C14 C 0.089750100 0.710052780 0.561787480 C15 C 0.760088150 0.297817870 0.561647730 H1 H 0.496003790 0.642197050 0.753208050 H2 H 0.134325850 0.637826630 0.806448480 H3 H 0.061440320 0.533711350 0.753302680 H4 H -0.067490930 0.694632990 0.698427230 H5 H 0.191876750 0.746338400 0.700963720 H6 H 0.043172790 0.565052460 0.611740730 H7 H 0.486934440 0.661932180 0.617677530 H8 H 0.291743640 0.495750560 0.525346680 H9 H 0.434791230 0.604148980 0.498586940 H10 H 0.636652000 0.446437440 0.479840270 H11 H 0.776700320 0.527339130 0.538595110 H12 H 0.184627370 0.424429760 0.660906470 H13 H 0.657975140 0.494567940 0.800447200 H14 H 0.508096530 0.614768800 0.891513110 H15 H 0.523005660 0.487583920 0.923270230 H16 H 0.273870040 0.538660180 0.898173740 H17 H 0.100085980 0.678477780 0.507869970 H18 H 0.196314660 0.776305960 0.564511690 H19 H -0.074337730 0.737293810 0.569451230 H20 H 0.659323450 0.261706890 0.521227910 H21 H 0.782889810 0.244762420 0.605892200 H22 H 0.915121950 0.317099590 0.538226120 #END data_-93.479_art_19_4176 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 23.7563 _cell_length_b 10.0941 _cell_length_c 6.4076 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.023592240 0.213987820 1.415286350 O2 O 0.054037550 0.182198990 1.224626280 O3 O 0.100887800 0.295969330 1.593340250 O4 O 0.121420500 0.074769120 1.604392620 O5 O 0.126258250 -0.142518140 1.634465690 C1 C 0.135327950 0.311827710 1.135706620 C2 C 0.114893850 0.441570870 1.239257650 C3 C 0.055725140 0.439153210 1.336376210 C4 C 0.047285900 0.329971690 1.502431400 C5 C 0.129681830 0.195488860 1.488706260 C6 C 0.114769600 0.187002930 1.255412450 C7 C 0.136870080 0.056992540 1.160900680 C8 C 0.201259800 0.059705110 1.138434410 C9 C 0.220025830 0.179196020 1.008695620 C10 C 0.199830230 0.312175810 1.098589700 C11 C 0.112751270 -0.060881740 1.285027220 C12 C 0.121923700 -0.049259510 1.519461470 C13 C 0.131109480 -0.197060820 1.204898000 C14 C 0.218394540 0.426907820 0.957138220 C15 C 0.008300380 0.367829920 1.680095320 H1 H 0.119084960 0.051422330 1.003097610 H2 H 0.215359620 -0.031640210 1.063397640 H3 H 0.221603090 0.061753180 1.292144210 H4 H 0.265974540 0.180456150 0.995687140 H5 H 0.203776140 0.168536900 0.849134930 H6 H 0.220479100 0.325971850 1.250518040 H7 H 0.114913530 0.303259360 0.982595940 H8 H 0.144786960 0.469538070 1.361445240 H9 H 0.115922860 0.520846410 1.123227050 H10 H 0.048503850 0.535057490 1.411102240 H11 H 0.023175730 0.426719590 1.217570510 H12 H 0.174343880 0.218775400 1.504764540 H13 H 0.066904940 -0.053619140 1.268409270 H14 H 0.121955460 -0.206233970 1.038259870 H15 H 0.108644530 -0.274910820 1.288161970 H16 H 0.176035030 -0.214169300 1.228749700 H17 H 0.209599430 0.523564950 1.026237060 H18 H 0.196977040 0.422257620 0.805934560 H19 H 0.263684750 0.421814650 0.927729890 H20 H 0.028618160 0.444003310 1.774533260 H21 H 0.000359270 0.281299710 1.777582710 H22 H -0.031444050 0.405836980 1.619219510 #END data_-93.468_art_19_2819 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.4472 _cell_length_b 18.9071 _cell_length_c 14.3403 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.730557610 0.406248210 0.155222600 O2 O 0.632878470 0.427622360 0.245395880 O3 O 1.117791340 0.377416160 0.209764410 O4 O 1.143057680 0.498008420 0.217020290 O5 O 1.143911360 0.613829810 0.199170820 C1 C 0.795520170 0.373157520 0.383475050 C2 C 0.858587040 0.301414460 0.337584960 C3 C 0.786650060 0.292612820 0.234568190 C4 C 0.895658960 0.349537460 0.169303200 C5 C 1.081737150 0.435173550 0.268731320 C6 C 0.826449240 0.435996710 0.314638140 C7 C 0.776114040 0.508216080 0.360096820 C8 C 0.930515460 0.518113250 0.448823830 C9 C 0.884580080 0.457731140 0.517809070 C10 C 0.936396750 0.384260520 0.476293200 C11 C 0.802710990 0.566769360 0.285969550 C12 C 1.044064860 0.563274940 0.232637910 C13 C 0.754260390 0.641647110 0.322165940 C14 C 0.878333580 0.326306640 0.547971030 C15 C 0.959426520 0.323383450 0.072311970 H1 H 0.582608180 0.507316790 0.381331010 H2 H 0.883386940 0.568563590 0.481365550 H3 H 1.126564660 0.521310160 0.431753920 H4 H 0.997402650 0.465163970 0.580226890 H5 H 0.692695820 0.459786120 0.541132960 H6 H 1.133794130 0.381295350 0.460956230 H7 H 0.598633200 0.373396430 0.399818370 H8 H 1.056425980 0.292471510 0.343425130 H9 H 0.769775100 0.259196880 0.377186860 H10 H 0.852964280 0.240972670 0.211223800 H11 H 0.587548930 0.292889840 0.225499380 H12 H 1.221683530 0.430863930 0.322917270 H13 H 0.664633300 0.554721760 0.232618550 H14 H 0.575400210 0.644145390 0.356645640 H15 H 0.755294110 0.679164170 0.264502180 H16 H 0.894656960 0.658766100 0.371602670 H17 H 0.935375900 0.273964820 0.524252260 H18 H 0.681189730 0.324305150 0.562778520 H19 H 0.973213040 0.336908850 0.613701030 H20 H 1.114767200 0.287144280 0.077178770 H21 H 1.011227700 0.368127500 0.028574660 H22 H 0.803034000 0.295978520 0.041393070 #END data_-93.384_art_4_4118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.1235 _cell_length_b 17.3715 _cell_length_c 6.503 _cell_angle_alpha 90.0 _cell_angle_beta 47.5983 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.295276470 0.039650520 0.545027480 O2 O 1.240846300 0.085377840 0.417644820 O3 O 0.990209570 0.049610540 0.995230100 O4 O 1.106532270 0.171567350 0.939749040 O5 O 1.265262150 0.279262000 0.861290330 C1 C 0.900144180 0.086168190 0.631523820 C2 C 0.850831820 0.003915400 0.753363780 C3 C 1.023125910 -0.042572170 0.683155580 C4 C 1.126931360 -0.002691390 0.768057790 C5 C 0.991233890 0.123887640 0.912714990 C6 C 1.055027640 0.126598470 0.625289110 C7 C 1.099116130 0.209838560 0.517353070 C8 C 0.907021480 0.256963880 0.679444340 C9 C 0.762293890 0.218210230 0.667217360 C10 C 0.710414560 0.135126010 0.777518840 C11 C 1.258738700 0.244089210 0.509452420 C12 C 1.209399090 0.235575000 0.783457350 C13 C 1.318113160 0.326967030 0.402144440 C14 C 0.570750390 0.099013060 0.749964800 C15 C 1.202539660 -0.057129140 0.861146830 H1 H 1.164982420 0.205908950 0.301071140 H2 H 0.942707030 0.314749860 0.590651320 H3 H 0.836616580 0.264657610 0.896814100 H4 H 0.625593160 0.252042160 0.785614550 H5 H 0.827790260 0.217953610 0.450621010 H6 H 0.629752630 0.137421970 1.000588340 H7 H 0.975970790 0.081558990 0.410870570 H8 H 0.732952970 0.007385430 0.980232460 H9 H 0.790347520 -0.028990970 0.681845570 H10 H 0.963372810 -0.097480020 0.793834910 H11 H 1.136214570 -0.055673780 0.460997810 H12 H 0.839057510 0.144893390 1.069843240 H13 H 1.389895450 0.207419340 0.365691960 H14 H 1.361736920 0.331517340 0.199347990 H15 H 1.442866630 0.344711990 0.379605310 H16 H 1.197213190 0.367433980 0.545139630 H17 H 0.515370100 0.042810340 0.850790900 H18 H 0.646299980 0.091685270 0.530634420 H19 H 0.442006280 0.136114660 0.846004550 H20 H 1.075831460 -0.082958350 1.059479040 H21 H 1.290385600 -0.025042670 0.889752280 H22 H 1.293270680 -0.102382800 0.706680170 #END data_-93.354_art_19_3436 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 16.4032 _cell_length_b 6.8332 _cell_length_c 13.3658 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.476550440 0.475614740 0.012041980 O2 O 0.446162130 0.312343280 -0.047124330 O3 O 0.349596140 0.606847230 0.046934520 O4 O 0.360734070 0.694176820 -0.117646070 O5 O 0.392239510 0.797874670 -0.268988800 C1 C 0.313390470 0.183572390 -0.009813820 C2 C 0.315028360 0.232783960 0.103090330 C3 C 0.394115380 0.323673860 0.143724580 C4 C 0.420270860 0.513537610 0.089791090 C5 C 0.331186290 0.546129850 -0.050121240 C6 C 0.360524330 0.337055130 -0.073154500 C7 C 0.356354580 0.296124780 -0.186169320 C8 C 0.267695350 0.272976690 -0.221367990 C9 C 0.224306210 0.112281570 -0.161873410 C10 C 0.225455520 0.147910660 -0.048304950 C11 C 0.407014230 0.451284210 -0.242255050 C12 C 0.384998040 0.660448740 -0.213814250 C13 C 0.408674100 0.425722970 -0.356019890 C14 C 0.183564410 -0.021771660 0.006708160 C15 C 0.461756050 0.663068180 0.156401840 H1 H 0.386793410 0.154851380 -0.197484780 H2 H 0.267004030 0.236395560 -0.300933070 H3 H 0.234486730 0.411692520 -0.214334570 H4 H 0.161066620 0.098754210 -0.187138140 H5 H 0.253596460 -0.028843600 -0.177764400 H6 H 0.189765600 0.280863010 -0.033411110 H7 H 0.347852410 0.047697890 -0.021304870 H8 H 0.264950700 0.333417060 0.119714070 H9 H 0.302933300 0.099198070 0.145485700 H10 H 0.384502310 0.358182960 0.222740530 H11 H 0.444958090 0.220727540 0.139760240 H12 H 0.264856730 0.551359570 -0.056156330 H13 H 0.469496430 0.434829660 -0.214275560 H14 H 0.428123120 0.277438550 -0.375455140 H15 H 0.451112630 0.529543860 -0.389403610 H16 H 0.349010920 0.452253840 -0.389610820 H17 H 0.176162290 0.007390290 0.086492100 H18 H 0.218646330 -0.157260810 -0.001296830 H19 H 0.122885500 -0.047981640 -0.024412090 H20 H 0.417076010 0.721728720 0.208909970 H21 H 0.485271360 0.782504970 0.110657410 H22 H 0.511653880 0.595327810 0.197831640 #END data_-93.322_art_19_4803 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.5839 _cell_length_b 16.6767 _cell_length_c 6.0778 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.073018570 0.836412310 1.124071090 O2 O 0.160124850 0.828627850 1.009143070 O3 O 0.131716920 0.811203240 1.471102080 O4 O 0.137250280 0.684428040 1.328417250 O5 O 0.117894550 0.565918880 1.174481000 C1 C 0.298626620 0.861610530 1.202675500 C2 C 0.255416630 0.925872210 1.353960160 C3 C 0.153456170 0.944784640 1.316066160 C4 C 0.089729820 0.871025630 1.332623890 C5 C 0.188322100 0.757441740 1.359412410 C6 C 0.230360300 0.792850280 1.148524230 C7 C 0.273291540 0.726298820 1.006909850 C8 C 0.362181120 0.694558850 1.111048050 C9 C 0.430374490 0.762932850 1.149763090 C10 C 0.391355400 0.830563170 1.293941140 C11 C 0.199841870 0.662517460 0.955463750 C12 C 0.150382130 0.631791580 1.159302830 C13 C 0.233651630 0.592959400 0.812536180 C14 C 0.462011080 0.898179460 1.319377080 C15 C -0.004408040 0.888476380 1.427168850 H1 H 0.291851770 0.754660000 0.850205820 H2 H 0.392800140 0.649763550 1.002397910 H3 H 0.347707510 0.663500660 1.266373010 H4 H 0.492949700 0.739528750 1.225782180 H5 H 0.450961200 0.788051260 0.990218590 H6 H 0.378698030 0.805614820 1.458517740 H7 H 0.312322010 0.889274820 1.042103250 H8 H 0.263669870 0.907023260 1.525238780 H9 H 0.293933970 0.981679960 1.335959880 H10 H 0.132124400 0.988103610 1.441064260 H11 H 0.142151490 0.972658610 1.155706390 H12 H 0.243318090 0.742175720 1.473813440 H13 H 0.145946550 0.694234440 0.864544680 H14 H 0.265350570 0.615809900 0.662007190 H15 H 0.176405760 0.554332320 0.767471780 H16 H 0.283648240 0.555722440 0.898809490 H17 H 0.440211240 0.943526740 1.437866410 H18 H 0.474229410 0.928165370 1.161740310 H19 H 0.527576040 0.874085030 1.376374120 H20 H 0.002809000 0.903530470 1.601001450 H21 H -0.047473080 0.835315000 1.412222730 H22 H -0.036236670 0.938534410 1.340348620 #END data_-93.314_art_19_5379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.1121 _cell_length_b 17.7131 _cell_length_c 9.4192 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.162950410 0.803926200 0.157329290 O2 O 0.279645430 0.760557760 0.090372350 O3 O 0.245786120 0.786808390 0.387409700 O4 O 0.154891940 0.668691670 0.344277890 O5 O 0.033118940 0.565044740 0.290230330 C1 C 0.515011250 0.755336140 0.204613090 C2 C 0.505450640 0.834036010 0.275049690 C3 C 0.368386850 0.881304100 0.241016150 C4 C 0.221941880 0.841649890 0.276682320 C5 C 0.284378310 0.715169140 0.338500820 C6 C 0.362446220 0.716583360 0.193679530 C7 C 0.370353120 0.636709690 0.130180210 C8 C 0.481844180 0.587519500 0.210337640 C9 C 0.633336720 0.624921390 0.211671190 C10 C 0.632057100 0.704573780 0.276511400 C11 C 0.213962060 0.604052020 0.118958130 C12 C 0.128144340 0.608565340 0.257376040 C13 C 0.206264350 0.524598880 0.055456520 C14 C 0.786011290 0.739615190 0.269821330 C15 C 0.101120550 0.894097690 0.326997310 H1 H 0.411309780 0.643704980 0.021420730 H2 H 0.489096590 0.532276440 0.159238490 H3 H 0.444835360 0.576802610 0.319347390 H4 H 0.711167470 0.589586360 0.270199670 H5 H 0.674762700 0.628322840 0.102377330 H6 H 0.602582220 0.699017510 0.389162870 H7 H 0.548167900 0.763102240 0.093519300 H8 H 0.511332360 0.827100260 0.390328120 H9 H 0.601817540 0.866896490 0.244311050 H10 H 0.374370160 0.933326390 0.303261980 H11 H 0.365120440 0.897585150 0.129206430 H12 H 0.358765740 0.691810470 0.418014000 H13 H 0.154250940 0.642470510 0.048231970 H14 H 0.262693500 0.523007490 -0.046969180 H15 H 0.092257110 0.508124200 0.039490050 H16 H 0.256029140 0.482522430 0.125165440 H17 H 0.792504190 0.793055330 0.327198070 H18 H 0.818833470 0.750024370 0.159678390 H19 H 0.866870560 0.701409860 0.316693930 H20 H 0.130382680 0.916178800 0.431358370 H21 H -0.001425580 0.862733770 0.335830990 H22 H 0.087291480 0.940864610 0.252778910 #END data_-93.293_art_4_332 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.1382 _cell_length_b 10.4965 _cell_length_c 15.1934 _cell_angle_alpha 90.0 _cell_angle_beta 138.1179 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.667851070 0.387449470 0.269630590 O2 O 0.774529260 0.258748200 0.294605730 O3 O 0.241627250 0.326036270 0.180035290 O4 O 0.164885960 0.272525230 0.009305040 O5 O 0.116652620 0.254273580 -0.151336810 C1 C 0.617830810 0.094261830 0.338027310 C2 C 0.572755720 0.181939820 0.402815000 C3 C 0.653306780 0.322780840 0.419440450 C4 C 0.503508730 0.389699830 0.289613400 C5 C 0.262200350 0.226024380 0.127106530 C6 C 0.554278040 0.163591500 0.227661530 C7 C 0.584665380 0.076352850 0.157542660 C8 C 0.409245020 -0.045537670 0.106705360 C9 C 0.488882770 -0.116001410 0.219197900 C10 C 0.457495290 -0.033578980 0.291287720 C11 C 0.527511640 0.154308350 0.053446440 C12 C 0.252004730 0.227608930 -0.039995650 C13 C 0.554260940 0.078500930 -0.022859880 C14 C 0.550074450 -0.108562550 0.405431540 C15 C 0.436990670 0.529168440 0.281943040 H1 H 0.806039600 0.047730730 0.233023840 H2 H 0.444115100 -0.107564460 0.062205840 H3 H 0.184250710 -0.023316310 0.028057440 H4 H 0.360508950 -0.201908590 0.181280400 H5 H 0.707325540 -0.148489860 0.290528990 H6 H 0.233518850 -0.011430740 0.220844840 H7 H 0.842366540 0.071760340 0.412180850 H8 H 0.351655400 0.177928580 0.344667770 H9 H 0.692502530 0.144064110 0.500160780 H10 H 0.597524580 0.372987540 0.460518390 H11 H 0.879167000 0.334261310 0.489098060 H12 H 0.107311150 0.155478980 0.093576610 H13 H 0.686872690 0.229692680 0.108597200 H14 H 0.758233800 0.030960650 0.045470180 H15 H 0.535371330 0.142010080 -0.085874970 H16 H 0.390048500 0.006515380 -0.086514950 H17 H 0.505098980 -0.057625390 0.450729720 H18 H 0.775729320 -0.128194700 0.482391100 H19 H 0.440986020 -0.200104390 0.370390890 H20 H 0.275112320 0.536272190 0.275861380 H21 H 0.358123030 0.571555460 0.193692930 H22 H 0.624373780 0.580074410 0.369108110 #END data_-93.287_art_19_5487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.4441 _cell_length_b 14.7499 _cell_length_c 16.3583 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.019276070 3.251299240 0.140482030 O2 O 0.207504810 3.265819350 0.187889640 O3 O -0.151471430 3.379023070 0.187772610 O4 O -0.174676130 3.289845880 0.301743740 O5 O -0.216862350 3.185839650 0.397109430 C1 C 0.304834800 3.418401160 0.221797790 C2 C 0.208946210 3.463044020 0.145063240 C3 C 0.111156870 3.398810790 0.081861270 C4 C -0.060239110 3.336733650 0.116905400 C5 C -0.052674850 3.358218750 0.261298980 C6 C 0.178366640 3.334646830 0.250737510 C7 C 0.265290370 3.291799420 0.329296120 C8 C 0.289018750 3.362842050 0.397366490 C9 C 0.425117170 3.441824160 0.368806660 C10 C 0.342988260 3.488179100 0.291091540 C11 C 0.134756960 3.207742260 0.351491230 C12 C -0.097350190 3.226674800 0.354586000 C13 C 0.206964710 3.157905150 0.428489150 C14 C 0.490449690 3.564385410 0.264390820 C15 C -0.235373530 3.315824410 0.057923410 H1 H 0.421430200 3.267575210 0.313830010 H2 H 0.358641730 3.331071560 0.451101150 H3 H 0.136794930 3.388014480 0.417073530 H4 H 0.439006920 3.492219430 0.417638510 H5 H 0.582742930 3.416676940 0.357118310 H6 H 0.193210840 3.519589030 0.306251630 H7 H 0.456089900 3.389868680 0.204723060 H8 H 0.089709010 3.511258150 0.164475680 H9 H 0.328784520 3.502637040 0.114116220 H10 H 0.042236300 3.440352710 0.033604760 H11 H 0.227868360 3.355594360 0.053109940 H12 H -0.066435840 3.418716470 0.299349830 H13 H 0.150794130 3.161367800 0.299462510 H14 H 0.371845560 3.141125000 0.423845400 H15 H 0.119350620 3.095304460 0.436132110 H16 H 0.183160000 3.198405640 0.483569640 H17 H 0.427133030 3.604522650 0.214179720 H18 H 0.640013940 3.536765560 0.244594950 H19 H 0.520260060 3.610641900 0.315293730 H20 H -0.324472340 3.377595140 0.047236300 H21 H -0.337334250 3.264813710 0.084630930 H22 H -0.173486440 3.291011740 -0.000000460 #END data_-93.281_art_19_4482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.8165 _cell_length_b 15.7647 _cell_length_c 16.4964 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.003721570 0.939136350 0.889974340 O2 O 0.968390400 1.005398380 0.829807130 O3 O 0.638911030 0.881600450 0.878969790 O4 O 0.551760200 1.003346630 0.947759980 O5 O 0.515917730 1.114232610 1.028219510 C1 C 0.701999530 0.979794240 0.721328710 C2 C 0.738449620 0.882710880 0.717640540 C3 C 0.920788590 0.845574240 0.775022810 C4 C 0.880240940 0.866266980 0.865442670 C5 C 0.572031700 0.965871400 0.868491260 C6 C 0.726348450 1.014866470 0.808937130 C7 C 0.679797610 1.110700430 0.814626150 C8 C 0.446328380 1.133585020 0.776912530 C9 C 0.432846990 1.102915880 0.688968230 C10 C 0.474220950 1.007050680 0.680006480 C11 C 0.715878820 1.140057580 0.902854790 C12 C 0.582813500 1.087404460 0.964367290 C13 C 0.677254520 1.235015570 0.916667130 C14 C 0.466324940 0.981315690 0.590287580 C15 C 0.953410550 0.796902040 0.923676020 H1 H 0.813234800 1.141406510 0.777885010 H2 H 0.422645650 1.202296910 0.779008980 H3 H 0.304881050 1.106393980 0.812435520 H4 H 0.264954180 1.118970950 0.663184590 H5 H 0.561114660 1.137169290 0.652714020 H6 H 0.332636760 0.974069800 0.710867840 H7 H 0.843315290 1.010310570 0.688231030 H8 H 0.574824100 0.851246130 0.730519540 H9 H 0.785220000 0.865179440 0.655722570 H10 H 0.918747630 0.776594220 0.768069640 H11 H 1.093366220 0.867246020 0.759118020 H12 H 0.397254180 0.963695830 0.844478510 H13 H 0.896053350 1.125719030 0.916882600 H14 H 0.781758660 1.272125440 0.874484820 H15 H 0.725207470 1.252144200 0.978375990 H16 H 0.497285780 1.252797940 0.908564950 H17 H 0.472609690 0.912637710 0.582140540 H18 H 0.610711800 1.009038990 0.556895990 H19 H 0.307678700 1.003999840 0.562089760 H20 H 0.838696830 0.742676120 0.916409300 H21 H 0.940368420 0.820088530 0.985772350 H22 H 1.129890430 0.777345550 0.911244710 #END data_-93.263_art_19_4446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.4638 _cell_length_b 16.2838 _cell_length_c 14.5378 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.885119910 0.080856450 0.431292770 O2 O 0.701890190 0.036853150 0.400344620 O3 O 1.046011750 0.083409290 0.289069330 O4 O 1.092811790 -0.051929220 0.325472330 O5 O 1.157968380 -0.174381930 0.383334830 C1 C 0.591725780 0.053558340 0.243712860 C2 C 0.672881660 0.142301470 0.232276470 C3 C 0.769948130 0.182286130 0.317805730 C4 C 0.951663430 0.133189610 0.359541390 C5 C 0.958864700 0.005509290 0.279409020 C6 C 0.730500580 0.001844790 0.308994150 C7 C 0.658273500 -0.087782080 0.317864970 C8 C 0.634671240 -0.128222910 0.222939790 C9 C 0.486907300 -0.078686370 0.162122620 C10 C 0.554065950 0.011201970 0.149657600 C11 C 0.800323940 -0.133207580 0.386180920 C12 C 1.029388730 -0.124096770 0.364056130 C13 C 0.743344550 -0.223340750 0.402097610 C14 C 0.395537850 0.057803200 0.090830920 C15 C 1.121221140 0.185539750 0.401488100 H1 H 0.503897910 -0.085249560 0.349135440 H2 H 0.575436430 -0.190596640 0.231459590 H3 H 0.785548260 -0.134490830 0.189064530 H4 H 0.473155970 -0.107809610 0.094521510 H5 H 0.331608330 -0.080019620 0.192712900 H6 H 0.701257980 0.011186760 0.111824100 H7 H 0.442508350 0.056278860 0.279648870 H8 H 0.788288530 0.143156000 0.177233430 H9 H 0.545496070 0.181371700 0.209363790 H10 H 0.828022050 0.242782390 0.297810170 H11 H 0.655372920 0.191862520 0.371985410 H12 H 0.970181090 -0.009524280 0.206408230 H13 H 0.783471280 -0.100502550 0.451706860 H14 H 0.580713740 -0.228639850 0.421969550 H15 H 0.838530660 -0.249120750 0.456790610 H16 H 0.768955370 -0.260652770 0.340739710 H17 H 0.447965740 0.119517400 0.073043490 H18 H 0.247574460 0.063405860 0.127015360 H19 H 0.366669880 0.024982030 0.026475620 H20 H 1.201526990 0.218224870 0.346560840 H21 H 1.231622840 0.146188300 0.437153360 H22 H 1.055607000 0.229781300 0.449733530 #END data_-93.225_art_19_5341 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 15.2033 _cell_length_b 6.6325 _cell_length_c 14.854 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.748439290 0.484295130 0.736313800 O2 O 0.760571710 0.577143780 0.648399880 O3 O 0.712140940 0.779874930 0.810381150 O4 O 0.859753480 0.831350790 0.791897330 O5 O 1.004550410 0.828507370 0.783800540 C1 C 0.677378480 0.874331630 0.612704550 C2 C 0.596644320 0.821422570 0.671445530 C3 C 0.598816490 0.616563420 0.719823840 C4 C 0.679650580 0.586255900 0.781385560 C5 C 0.774348940 0.865492020 0.752893060 C6 C 0.764630350 0.796190770 0.654540370 C7 C 0.846228340 0.855605910 0.599421400 C8 C 0.848793930 1.083996880 0.582234000 C9 C 0.764282650 1.154548890 0.535844540 C10 C 0.680628200 1.101924990 0.589041200 C11 C 0.928869810 0.765765030 0.644225510 C12 C 0.936091590 0.814993660 0.744058850 C13 C 1.015045700 0.812151850 0.595114080 C14 C 0.598520240 1.170507960 0.537241900 C15 C 0.662002940 0.462722190 0.865374570 H1 H 0.838862800 0.781298080 0.533851180 H2 H 0.905481600 1.120085370 0.540004420 H3 H 0.858451450 1.166800550 0.645418490 H4 H 0.766737750 1.317658700 0.524804400 H5 H 0.760286550 1.085084010 0.468862090 H6 H 0.682497860 1.186894380 0.652527890 H7 H 0.672028700 0.790651540 0.549174320 H8 H 0.588252090 0.938845200 0.722457870 H9 H 0.537772800 0.825546170 0.629303590 H10 H 0.539726840 0.605443310 0.761506520 H11 H 0.596984400 0.491468040 0.672029250 H12 H 0.763978530 1.028152910 0.756451950 H13 H 0.919057830 0.601946480 0.643429310 H14 H 1.010277950 0.767674770 0.524388290 H15 H 1.069125530 0.729597100 0.626051060 H16 H 1.031669610 0.972161090 0.598183780 H17 H 0.538460610 1.153484440 0.576790200 H18 H 0.590625180 1.083773990 0.475013010 H19 H 0.604103800 1.329551470 0.518701950 H20 H 0.619473400 0.549081410 0.910243410 H21 H 0.723913320 0.432002790 0.899783770 H22 H 0.629907890 0.320885180 0.847853510 #END data_-93.141_art_4_2690 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.2779 _cell_length_b 8.7854 _cell_length_c 8.7266 _cell_angle_alpha 90.0 _cell_angle_beta 105.1525 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.951529740 -0.173671020 0.906124630 O2 O 0.877261930 -0.040564730 0.935553830 O3 O 0.896610720 -0.145653580 0.632960780 O4 O 0.693860720 -0.229708030 0.662027990 O5 O 0.518808160 -0.342032800 0.715101360 C1 C 0.849731600 0.169731780 0.754119570 C2 C 0.983041880 0.144835350 0.706830050 C3 C 1.074498620 0.015514720 0.792240310 C4 C 1.005280230 -0.141934470 0.776048240 C5 C 0.772874830 -0.096439190 0.652433730 C6 C 0.786747730 0.017323660 0.789827470 C7 C 0.650743870 0.038854850 0.829664210 C8 C 0.552278110 0.131194830 0.700177540 C9 C 0.613812350 0.284798470 0.674605250 C10 C 0.749088010 0.269638200 0.631652750 C11 C 0.598728710 -0.117218710 0.868632450 C12 C 0.596232820 -0.237145790 0.741967770 C13 C 0.463960250 -0.111449430 0.912378640 C14 C 0.807119240 0.427608290 0.613331660 C15 C 1.097383490 -0.275012050 0.768533810 H1 H 0.672249560 0.106557640 0.939084390 H2 H 0.458842440 0.149616330 0.735023220 H3 H 0.524017530 0.067341250 0.588297840 H4 H 0.543061190 0.348620040 0.581115050 H5 H 0.628973680 0.353026200 0.783292110 H6 H 0.729406700 0.212635230 0.515752900 H7 H 0.873072530 0.230129200 0.868189820 H8 H 0.959554020 0.122905600 0.579110430 H9 H 1.041296590 0.250338290 0.727552990 H10 H 1.160739000 0.007720000 0.741139170 H11 H 1.114165810 0.039456150 0.918704510 H12 H 0.721494100 -0.040884870 0.541185200 H13 H 0.675549870 -0.159726440 0.971893300 H14 H 0.469132690 -0.029818000 1.008396210 H15 H 0.439802130 -0.223193810 0.951598060 H16 H 0.381053010 -0.078829120 0.811397020 H17 H 0.896325130 0.421530360 0.567816080 H18 H 0.835072590 0.487496300 0.727338630 H19 H 0.732288420 0.497231760 0.530693190 H20 H 1.125721720 -0.270056540 0.656559430 H21 H 1.044067530 -0.381459840 0.773361220 H22 H 1.187923140 -0.270125930 0.867249850 #END data_-93.056_art_19_4022 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 15.5608 _cell_length_b 6.7909 _cell_length_c 14.2147 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.601513790 0.417404740 0.202693770 O2 O 0.638782680 0.225631510 0.223351080 O3 O 0.706894690 0.598182000 0.278535220 O4 O 0.636018930 0.475187000 0.406611040 O5 O 0.547582280 0.375144760 0.517969760 C1 C 0.791840230 0.201182370 0.241438470 C2 C 0.814465420 0.370998860 0.173332830 C3 C 0.738844770 0.469703800 0.122132530 C4 C 0.669133000 0.553253510 0.188436380 C5 C 0.705998540 0.441994610 0.342276830 C6 C 0.706036710 0.238800590 0.294388220 C7 C 0.684377080 0.076222730 0.365858160 C8 C 0.759471530 0.041027380 0.434019660 C9 C 0.841903290 -0.007875120 0.380027470 C10 C 0.867341130 0.151893060 0.308633150 C11 C 0.597126210 0.122622530 0.412202740 C12 C 0.591887320 0.330146770 0.452309890 C13 C 0.567441740 -0.030022380 0.484476970 C14 C 0.948567180 0.090153260 0.254876600 C15 C 0.625992060 0.739533410 0.153342950 H1 H 0.675865680 -0.059058090 0.324683060 H2 H 0.743406960 -0.080303440 0.481325310 H3 H 0.769720480 0.170048900 0.479116360 H4 H 0.894944480 -0.030756650 0.429436390 H5 H 0.833124930 -0.148015450 0.342698980 H6 H 0.883019260 0.286036550 0.348326920 H7 H 0.778721980 0.068953790 0.199393360 H8 H 0.849015740 0.485011800 0.212405570 H9 H 0.858986310 0.315639320 0.120106930 H10 H 0.764542340 0.591539180 0.080429810 H11 H 0.707552250 0.368259740 0.073316430 H12 H 0.764322880 0.457319160 0.384313650 H13 H 0.550352900 0.124679800 0.354489860 H14 H 0.567837080 -0.177349980 0.453415810 H15 H 0.502396850 0.003489410 0.507888880 H16 H 0.608422690 -0.031215530 0.546827510 H17 H 0.973310030 0.207963210 0.210199390 H18 H 0.935806640 -0.037901600 0.210155390 H19 H 0.999629850 0.049576180 0.304045700 H20 H 0.672487120 0.859742320 0.154936950 H21 H 0.572307450 0.776498110 0.199358030 H22 H 0.602797450 0.719234180 0.081546630 #END data_-93.044_art_19_746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.0123 _cell_length_b 9.2894 _cell_length_c 16.2781 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.759853650 0.822730030 0.933082080 O2 O 0.738884540 0.904144900 0.857780290 O3 O 0.707587250 1.010083250 1.021156650 O4 O 0.912619310 1.086220320 0.977112040 O5 O 1.121794530 1.121945840 0.940014690 C1 C 0.579421240 1.097218960 0.858717830 C2 C 0.486434560 1.030918210 0.924451950 C3 C 0.523993760 0.880359130 0.956143720 C4 C 0.666373650 0.870249860 0.992275130 C5 C 0.771135800 1.094495750 0.962027410 C6 C 0.728341520 1.058085200 0.873653570 C7 C 0.823307810 1.128631230 0.811273610 C8 C 0.801609390 1.292246220 0.807347410 C9 C 0.655746650 1.327422500 0.787437560 C10 C 0.556521270 1.261414870 0.848894260 C11 C 0.967520810 1.079674120 0.829175050 C12 C 1.008889710 1.101136790 0.918335090 C13 C 1.072396380 1.141326300 0.770483380 C14 C 0.412444680 1.296623420 0.823613690 C15 C 0.680510700 0.766481400 1.063666720 H1 H 0.795871830 1.084394890 0.751090050 H2 H 0.866645430 1.338201040 0.760268480 H3 H 0.830838610 1.343383890 0.865391490 H4 H 0.641593990 1.444243710 0.785594970 H5 H 0.632331690 1.287648180 0.725563640 H6 H 0.574282120 1.312064550 0.908919720 H7 H 0.556445630 1.046603730 0.799436740 H8 H 0.482054080 1.103637680 0.977252860 H9 H 0.385210040 1.025272210 0.899589520 H10 H 0.453129320 0.851415560 1.004521240 H11 H 0.515201270 0.799191760 0.907891800 H12 H 0.743380780 1.205584200 0.975686270 H13 H 0.966825100 0.962270360 0.822049100 H14 H 1.044415330 1.119466030 0.706752390 H15 H 1.169356310 1.092358200 0.782400800 H16 H 1.084175730 1.257432450 0.778017350 H17 H 0.339915570 1.263608560 0.870002870 H18 H 0.386462400 1.243027030 0.765847630 H19 H 0.400584510 1.412499450 0.814298500 H20 H 0.626691700 0.809696140 1.116471440 H21 H 0.785731310 0.755372140 1.079708280 H22 H 0.639492970 0.661397720 1.047499620 #END data_-92.994_art_19_2736 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.3731 _cell_length_b 15.2075 _cell_length_c 10.5156 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.150673800 0.713897900 0.099470070 O2 O -0.113459020 0.698471450 0.231987560 O3 O -0.377447420 0.767108180 0.140418080 O4 O -0.414838870 0.621105720 0.180279170 O5 O -0.433111950 0.476635910 0.186818670 C1 C -0.220453360 0.789620550 0.392217890 C2 C -0.236156610 0.872366120 0.307911810 C3 C -0.175885550 0.866177520 0.172232080 C4 C -0.237850860 0.789644330 0.092954900 C5 C -0.376972590 0.704104020 0.236841130 C6 C -0.237958690 0.703325490 0.314651520 C7 C -0.229593260 0.620257990 0.397700620 C8 C -0.335104170 0.625109710 0.509325980 C9 C -0.309431130 0.708033960 0.588686320 C10 C -0.319086710 0.793251150 0.510492480 C11 C -0.242948560 0.538324980 0.312197590 C12 C -0.372219380 0.540929200 0.224625120 C13 C -0.234588450 0.450688630 0.383427780 C14 C -0.287324240 0.873287160 0.594863270 C15 C -0.253552640 0.809058670 -0.047804480 H1 H -0.121670430 0.619541200 0.438122520 H2 H -0.322508080 0.566891260 0.569149770 H3 H -0.445602000 0.623688820 0.474922920 H4 H -0.386159180 0.710978200 0.667070780 H5 H -0.203322320 0.704046870 0.632580900 H6 H -0.429545690 0.799667170 0.476702010 H7 H -0.109967950 0.786704790 0.426605650 H8 H -0.349354480 0.889226690 0.300870000 H9 H -0.184138860 0.927629920 0.355428200 H10 H -0.200851130 0.927694110 0.123194920 H11 H -0.059864350 0.859425320 0.172750230 H12 H -0.465815990 0.720914360 0.299399810 H13 H -0.152385740 0.541720920 0.246332680 H14 H -0.137926210 0.448129760 0.441550230 H15 H -0.232227940 0.396289150 0.316043070 H16 H -0.326737740 0.440564890 0.445241010 H17 H -0.306766700 0.935371630 0.545726310 H18 H -0.176031070 0.872883480 0.626621480 H19 H -0.354854220 0.872377950 0.679650340 H20 H -0.337239360 0.858126850 -0.060648370 H21 H -0.284035860 0.749148250 -0.097852380 H22 H -0.153465680 0.834093870 -0.086524120 #END data_-92.899_art_19_3178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.3064 _cell_length_b 17.836 _cell_length_c 9.1205 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.857797660 1.020328400 -0.061683100 O2 O 0.839214540 1.073147900 0.058480530 O3 O 1.090975350 0.987211530 -0.001605170 O4 O 1.131846260 1.104492320 -0.093861120 O5 O 1.148904060 1.211065240 -0.215093600 C1 C 0.970222370 1.052486430 0.281673220 C2 C 0.975153790 0.966052890 0.269503850 C3 C 0.895568170 0.930962630 0.138695700 C4 C 0.945089240 0.960566030 -0.012266310 C5 C 1.103271390 1.062515530 0.037783430 C6 C 0.975421360 1.091068370 0.129016060 C7 C 0.977638040 1.177129190 0.138835010 C8 C 1.098987100 1.204471720 0.239808240 C9 C 1.085832700 1.169138950 0.392227120 C10 C 1.085626490 1.082956990 0.388864000 C11 C 0.977627340 1.210239750 -0.017297900 C12 C 1.094382790 1.177674040 -0.115347000 C13 C 0.978102950 1.296016540 -0.022979210 C14 C 1.067057230 1.051441090 0.544362620 C15 C 0.941065910 0.902982380 -0.134530400 H1 H 0.875541220 1.193275560 0.190067440 H2 H 1.094043320 1.265486960 0.249043520 H3 H 1.204480270 1.191640360 0.192294290 H4 H 1.173673340 1.188595640 0.462426090 H5 H 0.985993500 1.188670290 0.443797590 H6 H 1.191283340 1.064610860 0.348760530 H7 H 0.864675530 1.068468560 0.325403330 H8 H 1.087501160 0.948190020 0.264254700 H9 H 0.930746070 0.941927330 0.369857580 H10 H 0.914451700 0.870464520 0.141425540 H11 H 0.779622040 0.939563550 0.146687070 H12 H 1.201172790 1.066681120 0.103194960 H13 H 0.877836020 1.190412660 -0.068182700 H14 H 0.889744460 1.318565400 0.042625480 H15 H 0.965369790 1.315100790 -0.135707470 H16 H 1.078804630 1.319454150 0.017925400 H17 H 1.080416640 0.990667270 0.548124060 H18 H 0.960366780 1.064816840 0.587802700 H19 H 1.146560640 1.075936660 0.618518710 H20 H 1.023578030 0.860807840 -0.114063140 H21 H 0.963529730 0.930371420 -0.238912420 H22 H 0.835934020 0.875986170 -0.139037170 #END data_-92.868_art_19_2666 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 17.7649 _cell_length_b 13.3666 _cell_length_c 6.5732 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.075182310 0.357958430 0.770388480 O2 O 0.031213820 0.338924390 0.587594040 O3 O 0.050259500 0.205177890 0.921898870 O4 O -0.064109730 0.280609030 0.965927540 O5 O -0.163111650 0.375058330 1.029369340 C1 C 0.017800410 0.169386410 0.472343120 C2 C 0.094457710 0.132103710 0.554010630 C3 C 0.145416100 0.210824140 0.654572450 C4 C 0.108265930 0.266947600 0.833842540 C5 C -0.020582540 0.217179660 0.833640280 C6 C -0.017090420 0.251552430 0.610441900 C7 C -0.095061630 0.286281820 0.537406490 C8 C -0.148580730 0.197082980 0.508608100 C9 C -0.114757420 0.120325100 0.361824010 C10 C -0.037188400 0.081761440 0.429713940 C11 C -0.123795990 0.369900850 0.679040930 C12 C -0.121050490 0.341923800 0.903429920 C13 C -0.201003300 0.412097900 0.621314460 C14 C -0.005556800 0.008016130 0.272361820 C15 C 0.161797230 0.295453530 1.003944930 H1 H -0.086144780 0.320076360 0.387193060 H2 H -0.202358400 0.223817020 0.449073610 H3 H -0.161294270 0.161589430 0.655156850 H4 H -0.153177080 0.056863940 0.344311640 H5 H -0.109412490 0.154472370 0.210564950 H6 H -0.045030170 0.040385160 0.572623840 H7 H 0.027718270 0.208025420 0.327426330 H8 H 0.084391600 0.072540440 0.664883330 H9 H 0.125827460 0.098199050 0.428766500 H10 H 0.195402840 0.172461920 0.712371570 H11 H 0.164630830 0.266591760 0.544761720 H12 H -0.047562960 0.143894850 0.840901080 H13 H -0.082388470 0.430448460 0.666467270 H14 H -0.201138820 0.436049370 0.462232300 H15 H -0.214450160 0.476289980 0.716770920 H16 H -0.245803250 0.357156870 0.642569160 H17 H 0.045957510 -0.028292610 0.324748250 H18 H 0.006973090 0.046113120 0.128768400 H19 H -0.046592330 -0.050854040 0.240041180 H20 H 0.180370560 0.227554730 1.081186810 H21 H 0.132630000 0.343094480 1.113088230 H22 H 0.210587070 0.334950760 0.942933500 #END data_-92.841_art_19_1288 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.9249 _cell_length_b 12.6763 _cell_length_c 15.1687 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.120186260 0.405068790 0.172363360 O2 O 0.197205150 0.389738810 0.086198830 O3 O -0.104734880 0.504644800 0.121821490 O4 O 0.106153880 0.626719850 0.108537360 O5 O 0.320267890 0.737029640 0.119253830 C1 C 0.018329650 0.387631680 -0.041565400 C2 C -0.138887180 0.342370370 0.005492960 C3 C -0.118097370 0.313655050 0.103364730 C4 C -0.057087130 0.405873430 0.161834580 C5 C 0.014208740 0.545224570 0.063114670 C6 C 0.124469950 0.459614980 0.020076430 C7 C 0.277039460 0.509571380 -0.026617930 C8 C 0.223112500 0.567208580 -0.111168840 C9 C 0.128033900 0.492555250 -0.173059570 C10 C -0.027704530 0.441774960 -0.130025060 C11 C 0.377457980 0.576246110 0.040254250 C12 C 0.268753710 0.654954600 0.090467020 C13 C 0.534615540 0.629655090 0.002164700 C14 C -0.113169030 0.365294290 -0.194570410 C15 C -0.127762280 0.405651540 0.254740870 H1 H 0.358553820 0.443702230 -0.046349370 H2 H 0.334865190 0.598103990 -0.144513050 H3 H 0.144496220 0.635951850 -0.095496150 H4 H 0.089132020 0.534943210 -0.232570540 H5 H 0.214172550 0.429944830 -0.194923750 H6 H -0.118362830 0.505085800 -0.115664360 H7 H 0.103684590 0.321880650 -0.056732790 H8 H -0.241921160 0.399460500 0.000167650 H9 H -0.180178910 0.271629700 -0.029546230 H10 H -0.240910830 0.287697840 0.128057440 H11 H -0.030310640 0.248068380 0.112200910 H12 H -0.057708630 0.585811690 0.011962730 H13 H 0.418362090 0.520798460 0.091482240 H14 H 0.615281810 0.571411750 -0.030278600 H15 H 0.606492820 0.667402530 0.054638750 H16 H 0.502264460 0.690797400 -0.045638410 H17 H -0.233214260 0.335606080 -0.169473600 H18 H -0.031747690 0.297393560 -0.208168000 H19 H -0.138590040 0.404601740 -0.257352180 H20 H -0.262537850 0.422866200 0.251843210 H21 H -0.065454950 0.466621820 0.293605100 H22 H -0.108418130 0.328847130 0.285621730 #END data_-92.811_art_4_713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.113 _cell_length_b 6.5086 _cell_length_c 7.8595 _cell_angle_alpha 90.0 _cell_angle_beta 86.1638 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.786459960 0.537818620 -0.131291140 O2 O 0.806293420 0.711588760 -0.022649940 O3 O 0.691001000 0.364736120 0.072398190 O4 O 0.835962000 0.307050370 0.177071580 O5 O 0.983298870 0.234678260 0.232980100 C1 C 0.689552370 0.807327360 0.199494130 C2 C 0.602272880 0.735505830 0.106452080 C3 C 0.621871200 0.652029380 -0.075493050 C4 C 0.692566240 0.470597640 -0.088901920 C5 C 0.754824110 0.441626460 0.184628930 C6 C 0.778067130 0.670470300 0.155810610 C7 C 0.864440680 0.733094060 0.253337030 C8 C 0.838910680 0.742784440 0.446326610 C9 C 0.755284350 0.888748580 0.486325000 C10 C 0.666348740 0.830826540 0.394169740 C11 C 0.949284380 0.593976380 0.197377230 C12 C 0.926017260 0.365763950 0.208371110 C13 C 1.040659130 0.642118700 0.284099660 C14 C 0.586683930 0.987332500 0.435216650 C15 C 0.672455910 0.312369010 -0.223461630 H1 H 0.883006010 0.889443950 0.210833310 H2 H 0.900576080 0.795486290 0.511104670 H3 H 0.822007960 0.589238200 0.497412700 H4 H 0.737383970 0.892583940 0.623996070 H5 H 0.776875960 1.045523150 0.449522970 H6 H 0.641269610 0.681232620 0.443935090 H7 H 0.710974640 0.959040520 0.149458340 H8 H 0.565291280 0.615833180 0.182770820 H9 H 0.552677000 0.863822580 0.100697950 H10 H 0.554413630 0.599151890 -0.120630330 H11 H 0.648933030 0.771937970 -0.163036490 H12 H 0.720694640 0.421633260 0.312328820 H13 H 0.962710440 0.620666570 0.060092180 H14 H 1.058843330 0.804679140 0.268604630 H15 H 1.099144100 0.550279370 0.227557110 H16 H 1.034055330 0.606648670 0.420163270 H17 H 0.519589940 0.940400660 0.385569800 H18 H 0.605679670 1.138143140 0.381292270 H19 H 0.574260040 1.006062770 0.573171800 H20 H 0.607107320 0.230993060 -0.183657410 H21 H 0.730665660 0.202101030 -0.235780250 H22 H 0.664417270 0.386971190 -0.346001660 #END data_-92.768_art_19_3124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.5081 _cell_length_b 10.6432 _cell_length_c 9.6941 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.342151620 1.028124470 0.331046550 O2 O 0.436904390 0.983645140 0.338114400 O3 O 0.379264310 1.239453450 0.321065960 O4 O 0.411381140 1.201478420 0.548194050 O5 O 0.418675730 1.149897920 0.768193540 C1 C 0.555510400 1.106944180 0.230762970 C2 C 0.493981390 1.162163740 0.115487650 C3 C 0.393707460 1.115679180 0.110372650 C4 C 0.339584960 1.135881170 0.245822070 C5 C 0.449850860 1.205413180 0.411357340 C6 C 0.501150200 1.085552660 0.366858270 C7 C 0.562038640 1.036355320 0.484929200 C8 C 0.646556370 1.121053630 0.506846210 C9 C 0.701964420 1.134006740 0.373164200 C10 C 0.644607570 1.185033230 0.252143920 C11 C 0.501728100 1.013898590 0.613516190 C12 C 0.442989100 1.126957860 0.652597220 C13 C 0.554124530 0.963173560 0.738756580 C14 C 0.703459600 1.191345230 0.120699210 C15 C 0.238039380 1.164680830 0.226423950 H1 H 0.587403970 0.944214800 0.451196980 H2 H 0.690158510 1.080889020 0.587455440 H3 H 0.625667490 1.214064080 0.544356920 H4 H 0.761414870 1.195465670 0.390059930 H5 H 0.729951180 1.041704190 0.344738800 H6 H 0.624057320 1.281588030 0.277984710 H7 H 0.576445800 1.011949230 0.199696640 H8 H 0.492748270 1.264514530 0.125801200 H9 H 0.525760260 1.141989580 0.015739510 H10 H 0.358313630 1.167140240 0.028354190 H11 H 0.389984890 1.015943870 0.084383240 H12 H 0.498103950 1.284104090 0.411933550 H13 H 0.450754320 0.943233780 0.582506730 H14 H 0.592728920 0.878707220 0.710680400 H15 H 0.505994980 0.939426970 0.820992100 H16 H 0.602312300 1.032258950 0.780380520 H17 H 0.667786780 1.238473690 0.036126920 H18 H 0.722429950 1.096960580 0.085736940 H19 H 0.767261980 1.243063380 0.140255940 H20 H 0.231118610 1.257560370 0.179939410 H21 H 0.203712830 1.164908550 0.326472610 H22 H 0.206079760 1.094733650 0.159444900 #END data_-92.725_art_19_3213 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 19.2821 _cell_length_b 12.5107 _cell_length_c 6.4497 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.891225700 0.604095330 0.335132380 O2 O 0.915538270 0.652752260 0.143460320 O3 O 0.865815310 0.763638090 0.500257270 O4 O 0.984223680 0.769092060 0.516453520 O5 O 1.096929040 0.746197230 0.553192770 C1 C 0.867931750 0.822136560 0.041456410 C2 C 0.795985130 0.805236450 0.142153060 C3 C 0.783182810 0.696249490 0.245414260 C4 C 0.836538160 0.667144510 0.414969070 C5 C 0.924629910 0.800479550 0.396528470 C6 C 0.926802220 0.767274290 0.166917850 C7 C 0.999220290 0.787402090 0.075013730 C8 C 1.012675200 0.907490750 0.045257730 C9 C 0.956190430 0.958036440 -0.089776650 C10 C 0.882705120 0.941822810 -0.002776150 C11 C 1.053678210 0.727016070 0.205032950 C12 C 1.048573570 0.750005650 0.436324450 C13 C 1.128337530 0.739498130 0.128046140 C14 C 0.828683030 0.991074360 -0.149252530 C15 C 0.807217890 0.603237280 0.594507400 H1 H 0.998840950 0.750610340 -0.079423910 H2 H 1.063274560 0.918816730 -0.027721220 H3 H 1.015472780 0.948454860 0.195459870 H4 H 0.966123540 1.043684700 -0.107985870 H5 H 0.958788930 0.923317060 -0.245960510 H6 H 0.879539670 0.985079670 0.145220420 H7 H 0.868468290 0.780076680 -0.107919660 H8 H 0.787801760 0.867323030 0.259082520 H9 H 0.756054060 0.816941100 0.024131320 H10 H 0.731814130 0.698426660 0.317142490 H11 H 0.782751460 0.631588720 0.131614170 H12 H 0.922787990 0.887531980 0.406568850 H13 H 1.039539980 0.642307250 0.193526740 H14 H 1.131832280 0.718108250 -0.036025810 H15 H 1.162802120 0.687450460 0.215939640 H16 H 1.147291210 0.821147430 0.147175970 H17 H 0.776596470 0.990329370 -0.082956640 H18 H 0.826964910 0.947762720 -0.296754840 H19 H 0.841818880 1.074255630 -0.183450200 H20 H 0.772195220 0.654174630 0.683332580 H21 H 0.849395650 0.577230670 0.695158440 H22 H 0.778894640 0.533716120 0.537313960 #END data_-92.703_art_4_1164 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.6243 _cell_length_b 10.1983 _cell_length_c 7.3073 _cell_angle_alpha 90.0 _cell_angle_beta 133.1229 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.253953450 0.217734420 0.511424660 O2 O 0.314389540 0.090894420 0.628135860 O3 O 0.141570860 0.236298510 0.644394840 O4 O 0.010653550 0.080435100 0.340223470 O5 O -0.116136960 -0.046563340 0.005864370 C1 C 0.362036370 0.035925940 1.001744640 C2 C 0.387784430 0.177976620 1.099737660 C3 C 0.381575240 0.285648570 0.944810780 C4 C 0.247353580 0.290492150 0.667482740 C5 C 0.124377080 0.101213980 0.603602040 C6 C 0.253694500 0.029433660 0.710705120 C7 C 0.221799540 -0.111553230 0.609364820 C8 C 0.185085100 -0.198285300 0.727113650 C9 C 0.297424250 -0.196464390 1.013575860 C10 C 0.331726930 -0.057732390 1.125121420 C11 C 0.117333170 -0.107776850 0.320437330 C12 C -0.006592090 -0.026528470 0.208394610 C13 C 0.077765870 -0.242597960 0.195296610 C14 C 0.447995400 -0.062827590 1.411360030 C15 C 0.203315480 0.426905930 0.554509140 H1 H 0.315309490 -0.150417730 0.670113590 H2 H 0.168293700 -0.298717200 0.658982530 H3 H 0.089997030 -0.166239880 0.667599860 H4 H 0.269310210 -0.257662790 1.094744370 H5 H 0.388152040 -0.240973040 1.070209250 H6 H 0.243136660 -0.019583550 1.084660900 H7 H 0.453645630 0.000228160 1.051075090 H8 H 0.314593710 0.202360170 1.112936790 H9 H 0.486810900 0.182466380 1.290407300 H10 H 0.395460920 0.380170780 1.030596050 H11 H 0.462724780 0.275240950 0.948540080 H12 H 0.092940470 0.065608790 0.697759180 H13 H 0.165067600 -0.052349180 0.270259530 H14 H 0.167440030 -0.297623970 0.269491170 H15 H 0.013154300 -0.231496770 -0.006457460 H16 H 0.022098290 -0.300216800 0.224958300 H17 H 0.466412270 0.032056510 1.499269380 H18 H 0.541318700 -0.094200530 1.463797960 H19 H 0.425827040 -0.133053340 1.492093220 H20 H 0.175849850 0.482353800 0.641599080 H21 H 0.115746800 0.419845440 0.353667720 H22 H 0.284656070 0.477244460 0.586675090 #END data_-92.634_art_19_4335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.1836 _cell_length_b 13.2767 _cell_length_c 9.0374 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.877545230 0.017153710 5.958795440 O2 O 0.917904360 -0.079920680 6.010184990 O3 O 1.037444070 0.104851690 6.009175060 O4 O 0.974006840 0.083088320 6.245139470 O5 O 0.885962350 0.072164180 6.457672790 C1 C 1.110963420 -0.114347000 5.992851310 C2 C 1.131987360 -0.048432280 5.854665750 C3 C 1.031144850 0.002578370 5.785083960 C4 C 0.965760350 0.069945720 5.893066130 C5 C 1.043098720 0.041060400 6.131598180 C6 C 1.019673390 -0.069833320 6.093542480 C7 C 1.001093410 -0.131611510 6.235272920 C8 C 1.109111080 -0.147451760 6.319913690 C9 C 1.195310990 -0.197205410 6.220616240 C10 C 1.218438540 -0.137449410 6.078269300 C11 C 0.906880770 -0.083895190 6.325008440 C12 C 0.922178610 0.028385930 6.352276920 C13 C 0.879107390 -0.139207940 6.468836440 C14 C 1.302463420 -0.193312270 5.981861300 C15 C 0.914234880 0.162242380 5.822730490 H1 H 0.972607560 -0.205951300 6.198661160 H2 H 1.093880660 -0.194850650 6.416573410 H3 H 1.140362380 -0.075681790 6.362925980 H4 H 1.272032230 -0.207145350 6.281972710 H5 H 1.167164060 -0.273094590 6.190694820 H6 H 1.255390120 -0.065210860 6.110562980 H7 H 1.076719260 -0.186571040 5.955882900 H8 H 1.191057950 0.010471340 5.883398060 H9 H 1.170945020 -0.094752130 5.769657090 H10 H 1.059744630 0.049769000 5.693712280 H11 H 0.974435380 -0.052712630 5.738540860 H12 H 1.126751090 0.047600760 6.173773410 H13 H 0.834696670 -0.087108770 6.252647470 H14 H 0.863482330 -0.218900040 6.446638430 H15 H 0.806062610 -0.106528960 6.519146710 H16 H 0.945294960 -0.133594950 6.549876170 H17 H 1.328913220 -0.148584320 5.886989660 H18 H 1.268242460 -0.264094610 5.940050820 H19 H 1.375654270 -0.211738960 6.046451330 H20 H 0.979241270 0.214242990 5.790202520 H21 H 0.861067330 0.199479580 5.902879420 H22 H 0.866562900 0.140936120 5.725417160 #END data_-92.447_art_19_1430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.233 _cell_length_b 23.5675 _cell_length_c 10.3154 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.607220850 1.015655410 1.345805970 O2 O 0.790230570 1.053226170 1.328102940 O3 O 0.352846640 1.079987080 1.274189560 O4 O 0.429235300 1.118903550 1.471926640 O5 O 0.494229690 1.141567460 1.675542180 C1 C 0.772894910 1.124267960 1.161563200 C2 C 0.625451720 1.090358920 1.069196540 C3 C 0.565363180 1.029909520 1.111869880 C4 C 0.456858400 1.026723480 1.246333320 C5 C 0.483518480 1.119624370 1.336272410 C6 C 0.723512270 1.111710350 1.306397700 C7 C 0.861304200 1.147047200 1.400057800 C8 C 0.845422830 1.210678670 1.369000410 C9 C 0.908001280 1.222191940 1.227887570 C10 C 0.772307160 1.188590990 1.129917040 C11 C 0.806524140 1.130278580 1.540668860 C12 C 0.567278130 1.132252130 1.570044720 C13 C 0.935160530 1.162097070 1.644091690 C14 C 0.848560010 1.200617070 0.991082530 C15 C 0.288676660 0.980572000 1.259274830 H1 H 1.027939060 1.134113160 1.382609960 H2 H 0.951473870 1.234325350 1.433743580 H3 H 0.682903420 1.226535390 1.387958730 H4 H 0.894018830 1.267579720 1.206907860 H5 H 1.077753170 1.211249890 1.214212520 H6 H 0.606103150 1.203783760 1.137622850 H7 H 0.937783670 1.108886560 1.148740520 H8 H 0.476691480 1.114185410 1.054842420 H9 H 0.702702020 1.087544030 0.974338590 H10 H 0.453668440 1.012639420 1.040270160 H11 H 0.705390580 1.002049410 1.113570340 H12 H 0.432051410 1.161104380 1.300918440 H13 H 0.845559140 1.085022140 1.548268130 H14 H 1.107123700 1.158183670 1.625047640 H15 H 0.901441970 1.144565500 1.739672390 H16 H 0.893987650 1.207108710 1.647241020 H17 H 0.742916280 1.181880430 0.918341360 H18 H 1.010406510 1.183863730 0.975390020 H19 H 0.853799370 1.246326650 0.973150190 H20 H 0.150904410 0.991557360 1.199053410 H21 H 0.236697730 0.977695050 1.359979930 H22 H 0.353706020 0.939809860 1.228063960 #END data_-92.398_art_19_828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.705 _cell_length_b 11.3921 _cell_length_c 17.6693 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.479406010 0.382805970 0.323995510 O2 O 0.346141620 0.396501700 0.266282230 O3 O 0.565242140 0.577528600 0.323898290 O4 O 0.683946880 0.518981730 0.211459550 O5 O 0.817005970 0.437262130 0.114365680 C1 C 0.202857490 0.582827430 0.254729800 C2 C 0.218436170 0.617354950 0.339091790 C3 C 0.300746390 0.525980450 0.392118180 C4 C 0.484415390 0.486294920 0.368120100 C5 C 0.532992780 0.570160820 0.246353220 C6 C 0.360374440 0.508913090 0.227446450 C7 C 0.351663820 0.478403250 0.142755110 C8 C 0.325771050 0.589112100 0.094370680 C9 C 0.163489980 0.656225250 0.119466500 C10 C 0.166937450 0.690729550 0.203573990 C11 C 0.509432640 0.401875820 0.121668650 C12 C 0.681979700 0.454603450 0.146298950 C13 C 0.515298760 0.364090260 0.038567350 C14 C -0.001867060 0.753844730 0.225388130 C15 C 0.605609520 0.458546900 0.433335850 H1 H 0.235690040 0.423590000 0.135671770 H2 H 0.313203080 0.564013950 0.034947700 H3 H 0.440112730 0.646317340 0.097555690 H4 H 0.147671700 0.735342660 0.084975220 H5 H 0.048585940 0.601651860 0.108794530 H6 H 0.273901630 0.753323560 0.211576460 H7 H 0.092300930 0.522750900 0.248755560 H8 H 0.294366770 0.698240270 0.343336390 H9 H 0.089131360 0.637869790 0.360751680 H10 H 0.309975370 0.565038850 0.448509590 H11 H 0.219801480 0.447644910 0.397121470 H12 H 0.528366940 0.660506150 0.225869560 H13 H 0.498217350 0.322633690 0.156581000 H14 H 0.393413800 0.321610400 0.022579510 H15 H 0.621222740 0.302295540 0.029563640 H16 H 0.537168130 0.438429200 0.000744080 H17 H 0.002848790 0.789718560 0.282638430 H18 H -0.112843600 0.693971410 0.222107690 H19 H -0.026934410 0.826841350 0.186715150 H20 H 0.636846590 0.539853040 0.462987160 H21 H 0.725192820 0.420298410 0.411426370 H22 H 0.544167370 0.397330460 0.472560490 #END data_-92.368_art_19_4120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.5178 _cell_length_b 14.5675 _cell_length_c 10.4632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.267312900 0.270122150 0.190938970 O2 O 0.309132400 0.276015840 0.058588020 O3 O 0.055493100 0.243344740 0.143858520 O4 O 0.066936600 0.395748290 0.092843890 O5 O 0.093386590 0.545407110 0.076145460 C1 C 0.195092450 0.190522370 -0.100659150 C2 C 0.154163640 0.111256270 -0.011392470 C3 C 0.203563800 0.115034050 0.126796620 C4 C 0.168937360 0.204207240 0.198750230 C5 C 0.077824160 0.303939350 0.043085200 C6 C 0.202155820 0.283887440 -0.029198900 C7 C 0.236732240 0.364473490 -0.117532160 C8 C 0.147380760 0.368796970 -0.233572240 C9 C 0.148490680 0.277756480 -0.306709500 C10 C 0.112339830 0.194954380 -0.223159960 C11 C 0.245851710 0.453154140 -0.037655780 C12 C 0.129127610 0.470463540 0.044944060 C13 C 0.281323050 0.538860630 -0.114432510 C14 C 0.119787460 0.105889320 -0.301255510 C15 C 0.144416360 0.191791790 0.340523990 H1 H 0.332556500 0.349787300 -0.153612880 H2 H 0.177546020 0.424349000 -0.296823110 H3 H 0.050154890 0.385766720 -0.203774140 H4 H 0.083581910 0.281603950 -0.388334140 H5 H 0.243814140 0.266510540 -0.346561000 H6 H 0.012883930 0.203891040 -0.193465930 H7 H 0.293572140 0.177984250 -0.130723910 H8 H 0.050252500 0.108851320 -0.007961380 H9 H 0.185154190 0.046303610 -0.053288640 H10 H 0.162042890 0.057289280 0.178927160 H11 H 0.306749230 0.107001620 0.130682150 H12 H -0.002277600 0.295787620 -0.022273350 H13 H 0.321436860 0.440572990 0.032401930 H14 H 0.368512030 0.526824350 -0.168854940 H15 H 0.296781830 0.596704360 -0.050283990 H16 H 0.206168370 0.558672750 -0.180929660 H17 H 0.082914610 0.046858600 -0.248757470 H18 H 0.218142370 0.090782370 -0.328486290 H19 H 0.064260480 0.112245240 -0.389167530 H20 H 0.056636370 0.152920140 0.353096510 H21 H 0.133471550 0.258820280 0.385556420 H22 H 0.222990920 0.154843690 0.385159550 #END data_-92.367_art_19_3103 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 17.0409 _cell_length_b 11.1409 _cell_length_c 8.0677 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.083277210 0.962638400 0.326445320 O2 O 0.038446550 0.959071310 0.172958880 O3 O 0.085036720 0.756908690 0.366426640 O4 O -0.042941670 0.795264440 0.433129150 O5 O -0.157992870 0.856544480 0.525136320 C1 C 0.050139200 0.785650820 -0.002051060 C2 C 0.135654060 0.755101540 0.046214450 C3 C 0.176609390 0.842201830 0.166063730 C4 C 0.132726360 0.860792710 0.331657380 C5 C 0.009409910 0.762327260 0.300650040 C6 C 0.003670340 0.841361890 0.144721090 C7 C -0.082626950 0.867094960 0.101818880 C8 C -0.123294800 0.754744410 0.032325300 C9 C -0.078931500 0.706253990 -0.118531280 C10 C 0.007486710 0.677015080 -0.081563030 C11 C -0.122995250 0.925854060 0.252347150 C12 C -0.111908060 0.855829350 0.412690470 C13 C -0.209458670 0.957473320 0.225106650 C14 C 0.048952720 0.633028510 -0.239217310 C15 C 0.185564350 0.880368690 0.480472410 H1 H -0.081513880 0.934379800 0.002519440 H2 H -0.183417390 0.777218970 -0.002985430 H3 H -0.128065770 0.684945690 0.127753780 H4 H -0.108164460 0.625680560 -0.165677680 H5 H -0.081533550 0.772927890 -0.218630240 H6 H 0.008567460 0.602913060 0.008318010 H7 H 0.051581560 0.857742440 -0.094765720 H8 H 0.136856940 0.665614700 0.102009540 H9 H 0.170977400 0.749841950 -0.066568970 H10 H 0.234711750 0.805785090 0.194029190 H11 H 0.185360530 0.930309290 0.109613100 H12 H -0.006163700 0.670210870 0.268345290 H13 H -0.090754800 1.009491140 0.274811380 H14 H -0.216136350 1.012318870 0.113575210 H15 H -0.231894550 1.007797630 0.330753730 H16 H -0.245913570 0.877431960 0.212034650 H17 H 0.108190060 0.600371470 -0.214355910 H18 H 0.053167010 0.705150780 -0.331055730 H19 H 0.016064430 0.559330530 -0.295682790 H20 H 0.216733670 0.797062020 0.507297390 H21 H 0.150002040 0.904550900 0.587734780 H22 H 0.227903250 0.951524430 0.455124230 #END data_-92.305_art_19_3144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.7023 _cell_length_b 17.3872 _cell_length_c 11.4825 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.283997010 0.918678330 0.507220670 O2 O 0.406477200 0.981486740 0.490697800 O3 O 0.200601090 0.910966890 0.313897300 O4 O 0.061001690 1.022009770 0.365017750 O5 O -0.090367030 1.117578370 0.439960750 C1 C 0.549354270 0.993697050 0.305749850 C2 C 0.549645650 0.906903740 0.276385550 C3 C 0.476233780 0.852547490 0.369806050 C4 C 0.288249810 0.871301650 0.407176530 C5 C 0.218488260 0.990785610 0.316784780 C6 C 0.386457570 1.017541690 0.376945460 C7 C 0.379303200 1.104326590 0.402285910 C8 C 0.397528050 1.151511040 0.289790890 C9 C 0.564697770 1.130216130 0.225225500 C10 C 0.577038790 1.044110950 0.195907400 C11 C 0.217259330 1.121953440 0.476432390 C12 C 0.050311360 1.089614840 0.425052270 C13 C 0.195778180 1.206790350 0.509032980 C14 C 0.750067500 1.026467030 0.135134860 C15 C 0.179018150 0.801670680 0.438105850 H1 H 0.493026270 1.116949190 0.456578740 H2 H 0.398904060 1.212722150 0.311250490 H3 H 0.284746430 1.142833820 0.232904610 H4 H 0.575059720 1.163753590 0.144828240 H5 H 0.676700390 1.146427530 0.279068100 H6 H 0.472556070 1.030686790 0.133982490 H7 H 0.657818740 1.005133820 0.365308380 H8 H 0.475627950 0.897935560 0.196204890 H9 H 0.682775610 0.889059010 0.257714320 H10 H 0.477791210 0.794181640 0.334340050 H11 H 0.556972220 0.852269760 0.448013380 H12 H 0.220379950 1.009472220 0.226037170 H13 H 0.233929140 1.088950940 0.557062580 H14 H 0.313906620 1.228334080 0.550598170 H15 H 0.087808450 1.213663170 0.569439870 H16 H 0.167896580 1.242481880 0.433060840 H17 H 0.756246070 0.967469680 0.102890240 H18 H 0.859445860 1.035186880 0.194650180 H19 H 0.768817500 1.064715100 0.060591110 H20 H 0.154218650 0.768558190 0.359128350 H21 H 0.055334730 0.820546810 0.474374190 H22 H 0.246764640 0.765641860 0.501273960 #END data_-92.298_art_19_4192 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.9027 _cell_length_b 8.8851 _cell_length_c 19.3922 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.278000650 0.599435240 0.519843560 O2 O 0.212309390 0.470533060 0.555000320 O3 O 0.520757580 0.557367150 0.558010150 O4 O 0.415902080 0.644348980 0.657998260 O5 O 0.300277140 0.760235070 0.743374940 C1 C 0.366630470 0.253250140 0.575068140 C2 C 0.467429750 0.273643030 0.510807320 C3 C 0.427852020 0.404935440 0.462470020 C4 C 0.424561170 0.560297420 0.498216810 C5 C 0.449571700 0.511320520 0.618524290 C6 C 0.314968810 0.406422920 0.605606150 C7 C 0.220540610 0.388973230 0.671520430 C8 C 0.302302260 0.291841560 0.725275930 C9 C 0.343438760 0.138064480 0.695045680 C10 C 0.440263800 0.149061590 0.629590990 C11 C 0.170290510 0.545814450 0.696490480 C12 C 0.299325050 0.657254250 0.703348170 C13 C 0.073409020 0.544125970 0.761702010 C14 C 0.472691480 -0.008584870 0.600791490 C15 C 0.476025900 0.690168270 0.453312090 H1 H 0.118781180 0.327914030 0.656133590 H2 H 0.229941920 0.276682740 0.770242960 H3 H 0.403545520 0.349045160 0.744102930 H4 H 0.402763930 0.070742800 0.733700020 H5 H 0.239826860 0.076521730 0.682839970 H6 H 0.548483330 0.199179020 0.644284930 H7 H 0.261472760 0.199637490 0.558613750 H8 H 0.583726860 0.288529320 0.527716260 H9 H 0.464761910 0.169942410 0.480554760 H10 H 0.512596380 0.408792440 0.421687470 H11 H 0.319142220 0.387802470 0.437559740 H12 H 0.534410020 0.450952050 0.648299450 H13 H 0.102703050 0.592561710 0.654332820 H14 H -0.022584320 0.468770780 0.754913200 H15 H 0.031632900 0.656889120 0.772620610 H16 H 0.136881070 0.507337360 0.806836560 H17 H 0.553083900 -0.006149880 0.558302580 H18 H 0.369468890 -0.061752710 0.582048930 H19 H 0.519488870 -0.080987710 0.641012160 H20 H 0.596240020 0.678767700 0.443706820 H21 H 0.455816480 0.796151740 0.480085920 H22 H 0.415762280 0.689714950 0.404311110 #END data_-92.256_art_19_1911 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.5418 _cell_length_b 12.4488 _cell_length_c 11.3804 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.278313780 0.523312440 1.220812130 O2 O 0.360565170 0.606970230 1.174136730 O3 O 0.090094060 0.611871020 1.180934180 O4 O 0.158872190 0.711917630 1.336927120 O5 O 0.229879230 0.781576560 1.502456940 C1 C 0.282100170 0.718605630 1.018167280 C2 C 0.194105430 0.632935040 0.963070020 C3 C 0.196976230 0.520599250 1.019134330 C4 C 0.166740980 0.519681580 1.151966980 C5 C 0.159401490 0.703357730 1.210763630 C6 C 0.291707780 0.706732040 1.153793500 C7 C 0.373899430 0.794326120 1.211067000 C8 C 0.329313860 0.907077760 1.174807450 C9 C 0.328433000 0.918592740 1.040851910 C10 C 0.245692390 0.833923360 0.979217890 C11 C 0.381446480 0.773740480 1.344461920 C12 C 0.252143340 0.759406920 1.401940930 C13 C 0.462211850 0.855084140 1.412129960 C14 C 0.252786210 0.847841650 0.845331150 C15 C 0.095690460 0.420971970 1.193994820 H1 H 0.469855970 0.783286710 1.175705230 H2 H 0.392570960 0.967142220 1.213085760 H3 H 0.234684130 0.924042590 1.210424520 H4 H 0.295391580 0.998909820 1.016371620 H5 H 0.426071200 0.911916610 1.008023730 H6 H 0.146819660 0.848117370 1.005596020 H7 H 0.379195210 0.703392740 0.987519610 H8 H 0.096317310 0.662228090 0.966275630 H9 H 0.218125760 0.624294930 0.870159260 H10 H 0.126146290 0.471069830 0.974488600 H11 H 0.288895240 0.481713710 1.006734110 H12 H 0.103850960 0.771585470 1.179419350 H13 H 0.425615610 0.694432540 1.353843430 H14 H 0.556735340 0.861003200 1.373067450 H15 H 0.472103340 0.830075130 1.503413110 H16 H 0.419305110 0.934915020 1.412487740 H17 H 0.185780960 0.796015250 0.799132260 H18 H 0.348158810 0.829515050 0.812821140 H19 H 0.231101350 0.930783170 0.820881940 H20 H -0.000143140 0.422553050 1.157834660 H21 H 0.089774510 0.421968310 1.289634440 H22 H 0.143966560 0.348060150 1.165121980 #END data_-92.214_art_19_2268 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.3749 _cell_length_b 15.7304 _cell_length_c 10.2941 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.016070940 0.186617280 1.066707700 O2 O 0.054297180 0.187284660 1.203745370 O3 O -0.183827000 0.101725220 1.091109710 O4 O -0.010103530 0.001428900 1.119732760 O5 O 0.173165030 -0.086377850 1.116309360 C1 C -0.132167540 0.173332740 1.362245020 C2 C -0.249792880 0.216393900 1.280032720 C3 C -0.204143440 0.251904670 1.147246810 C4 C -0.134342530 0.185532960 1.056707430 C5 C -0.101543260 0.061091200 1.185419100 C6 C -0.024323010 0.123294690 1.276853050 C7 C 0.089640270 0.076555950 1.357113020 C8 C 0.020960630 0.019851210 1.461338180 C9 C -0.077817580 0.071931350 1.549086740 C10 C -0.195512580 0.118869920 1.473768570 C11 C 0.194172010 0.031464730 1.264285220 C12 C 0.120231180 -0.024306160 1.163913820 C13 C 0.314560060 -0.016939040 1.332272830 C14 C -0.287122160 0.172014890 1.566983060 C15 C -0.165609490 0.198124650 0.913456080 H1 H 0.150250710 0.126168680 1.407789820 H2 H 0.104577100 -0.009723950 1.519835340 H3 H -0.038385000 -0.032597820 1.416419930 H4 H -0.126907540 0.030571400 1.622011670 H5 H -0.013930820 0.118641390 1.602937780 H6 H -0.265359980 0.070651220 1.429933350 H7 H -0.067013780 0.223422920 1.406893570 H8 H -0.335867420 0.170654300 1.263732300 H9 H -0.295857530 0.268551290 1.336178990 H10 H -0.299412410 0.276472580 1.098791730 H11 H -0.129868540 0.304963300 1.157763270 H12 H -0.175633410 0.022425020 1.241993490 H13 H 0.242220080 0.082168260 1.205685480 H14 H 0.370857170 0.024940740 1.399813940 H15 H 0.390547900 -0.040650400 1.260862360 H16 H 0.274744240 -0.071790160 1.386222410 H17 H -0.380044580 0.199599930 1.518954080 H18 H -0.224815400 0.224045600 1.609179470 H19 H -0.326036990 0.132620380 1.647009940 H20 H -0.278127880 0.184705230 0.895782890 H21 H -0.101141780 0.154155300 0.856394620 H22 H -0.141913860 0.263355350 0.884544840 #END data_-92.146_art_5_4058 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 87.8939 _cell_length_b 9.5414 _cell_length_c 6.4489 _cell_angle_alpha 90.0 _cell_angle_beta 163.0309 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.765886240 0.228380560 -1.505307960 O2 O 0.797776820 0.226651990 -1.276248800 O3 O 0.814793750 0.396116050 -0.696277460 O4 O 0.870273260 0.209446360 0.054112740 O5 O 0.911932110 0.009696510 0.642793810 C1 C 0.843220570 0.436699220 -0.780763750 C2 C 0.803089690 0.539922820 -1.210702460 C3 C 0.753830890 0.475031740 -1.756794030 C4 C 0.764883470 0.366772770 -1.440070960 C5 C 0.856780060 0.329809130 -0.245270370 C6 C 0.847194700 0.298997840 -0.601293210 C7 C 0.888704600 0.197603450 -0.144371960 C8 C 0.941824850 0.270555520 0.526176760 C9 C 0.937347460 0.400954320 0.330557900 C10 C 0.896928650 0.507137380 -0.116921170 C11 C 0.888487820 0.062682750 -0.015680830 C12 C 0.892754970 0.090168650 0.271868260 C13 C 0.927882450 -0.048292790 0.428354300 C14 C 0.893178160 0.632486530 -0.314346620 C15 C 0.724919000 0.364484300 -1.787795030 H1 H 0.875799220 0.168435640 -0.468984330 H2 H 0.969852850 0.197507220 0.823808730 H3 H 0.957490460 0.299095200 0.882986230 H4 H 0.975354680 0.452455010 0.813422870 H5 H 0.926612500 0.368609450 0.032876610 H6 H 0.910813700 0.547097910 0.214061270 H7 H 0.828627160 0.401918810 -1.122530140 H8 H 0.822352820 0.602696960 -0.840073960 H9 H 0.790805250 0.613030320 -1.491734230 H10 H 0.730722800 0.559975360 -1.990867800 H11 H 0.729639870 0.424140210 -2.189453530 H12 H 0.889721440 0.401551820 0.198800500 H13 H 0.849250120 0.018567250 -0.544607230 H14 H 0.922820770 -0.071598420 0.197560220 H15 H 0.922305180 -0.144572000 0.443726820 H16 H 0.968028030 -0.014326100 0.976999900 H17 H 0.868664110 0.716255710 -0.572402030 H18 H 0.877059250 0.600364760 -0.674399150 H19 H 0.931837020 0.676795980 0.161189670 H20 H 0.727999610 0.461628340 -1.659237310 H21 H 0.732831440 0.276378530 -1.581697240 H22 H 0.685648250 0.355028800 -2.363250540 #END data_-92.106_art_19_1435 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 16.5845 _cell_length_b 6.4283 _cell_length_c 14.5395 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.527967180 0.840768480 0.334588600 O2 O 0.565427510 1.032075160 0.366867960 O3 O 0.535021870 0.669073210 0.474301560 O4 O 0.667935290 0.655889710 0.432904550 O5 O 0.788302930 0.622894010 0.370206050 C1 C 0.549573740 1.127407800 0.525526650 C2 C 0.465986430 1.024989840 0.538559330 C3 C 0.427935630 0.924712160 0.452934570 C4 C 0.481122330 0.757065370 0.406926480 C5 C 0.608383950 0.773503370 0.482779450 C6 C 0.603167520 1.005008570 0.456565060 C7 C 0.688001510 1.098511000 0.445931770 C8 C 0.729325180 1.124698090 0.539815930 C9 C 0.677421830 1.256910620 0.604384740 C10 C 0.592254350 1.168166540 0.618693290 C11 C 0.735479910 0.971604120 0.374090370 C12 C 0.735191510 0.738675290 0.393016170 C13 C 0.821147160 1.050460540 0.356172130 C14 C 0.542788880 1.311967920 0.681342850 C15 C 0.434722100 0.578305100 0.364134460 H1 H 0.679267370 1.254657800 0.417112610 H2 H 0.787985140 1.198913190 0.530207910 H3 H 0.741660030 0.972726320 0.571170530 H4 H 0.707273340 1.272574240 0.671187920 H5 H 0.672452670 1.414821200 0.576135410 H6 H 0.598458170 1.018166790 0.654257360 H7 H 0.540707300 1.278679110 0.491975080 H8 H 0.470704380 0.905385000 0.591822530 H9 H 0.423978790 1.141894070 0.564622820 H10 H 0.371387010 0.851277340 0.473963180 H11 H 0.413075160 1.041028020 0.400854640 H12 H 0.625489100 0.760458780 0.555047430 H13 H 0.701115170 0.985602310 0.309937590 H14 H 0.820093980 1.215861090 0.338613390 H15 H 0.848161820 0.964983450 0.299275600 H16 H 0.860205890 1.029049560 0.415881710 H17 H 0.484791540 1.244060880 0.700290130 H18 H 0.531142350 1.461339790 0.647616290 H19 H 0.575636880 1.343840790 0.745014300 H20 H 0.407098150 0.486531070 0.418830600 H21 H 0.476058930 0.479367760 0.325580510 H22 H 0.387854190 0.637235090 0.318349560 #END data_-92.090_art_4_4662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.5994 _cell_length_b 9.5758 _cell_length_c 10.5017 _cell_angle_alpha 90.0 _cell_angle_beta 131.9243 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.511084690 0.109950230 0.715264840 O2 O 0.576418060 0.113353610 0.888911360 O3 O 0.772532790 0.082011330 0.794676650 O4 O 0.793164450 0.311577740 0.866474220 O5 O 0.769977330 0.536739310 0.891102120 C1 C 0.832231350 -0.012475770 1.108496550 C2 C 0.806160720 -0.128264270 0.990167080 C3 C 0.640276010 -0.122769440 0.801561120 C4 C 0.611356210 0.016411340 0.710886430 C5 C 0.828672840 0.170408830 0.929344850 C6 C 0.759982470 0.130357440 1.015203540 C7 C 0.791823450 0.248581730 1.132843460 C8 C 0.980566530 0.258450880 1.295350710 C9 C 1.045531580 0.118581580 1.390287310 C10 C 1.019422530 -0.003007880 1.279103050 C11 C 0.710773540 0.384349450 1.027994730 C12 C 0.763183070 0.419964730 0.927646430 C13 C 0.731814960 0.510537880 1.130269490 C14 C 1.081749880 -0.140394730 1.380207980 C15 C 0.520611260 0.002186530 0.523039780 H1 H 0.722621840 0.219300310 1.172804300 H2 H 0.997863100 0.339488120 1.379080970 H3 H 1.056275300 0.291155790 1.263969050 H4 H 1.180391540 0.126881210 1.504789790 H5 H 0.979750560 0.094475310 1.435431340 H6 H 1.098047110 0.017642330 1.247802580 H7 H 0.755157100 -0.038538920 1.140264620 H8 H 0.911834520 -0.125108380 0.993991340 H9 H 0.812525910 -0.229790470 1.041690850 H10 H 0.644143150 -0.206638320 0.733554340 H11 H 0.529971350 -0.141569080 0.787705870 H12 H 0.966694640 0.161822590 1.022989830 H13 H 0.574882260 0.361849430 0.927818880 H14 H 0.686600560 0.485446620 1.195527610 H15 H 0.659080860 0.598736840 1.045002260 H16 H 0.863862550 0.544065360 1.225867560 H17 H 1.080547320 -0.226509470 1.311292220 H18 H 1.002626370 -0.170289430 1.408121940 H19 H 1.211862090 -0.129029080 1.502422530 H20 H 0.604203420 -0.050876090 0.512240900 H21 H 0.490622070 0.105632690 0.465750240 H22 H 0.404129510 -0.058049170 0.455868290 #END data_-92.087_art_19_3753 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.6676 _cell_length_b 17.8846 _cell_length_c 6.4567 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.829735400 0.595690060 0.330980300 O2 O 0.870198470 0.622970050 0.525329870 O3 O 0.978489330 0.586106460 0.161647490 O4 O 0.961266980 0.713278170 0.162047970 O5 O 0.919297250 0.832074310 0.141330830 C1 C 1.033215940 0.586166100 0.619364540 C2 C 1.030860780 0.509471780 0.508912860 C3 C 0.933908440 0.487413900 0.404774660 C4 C 0.896788030 0.544487400 0.243255460 C5 C 1.001401030 0.650581880 0.273157880 C6 C 0.971894180 0.646005120 0.502777680 C7 C 0.977050490 0.723648180 0.604501830 C8 C 1.083625240 0.748653920 0.635317840 C9 C 1.140628180 0.690802100 0.761818270 C10 C 1.139244130 0.612301330 0.664812580 C11 C 0.911520360 0.778340410 0.482783730 C12 C 0.932298570 0.778867500 0.251140460 C13 C 0.909255070 0.857914740 0.569985950 C14 C 1.194664390 0.556768160 0.803083170 C15 C 0.843477530 0.510245810 0.060407590 H1 H 0.944430440 0.717264320 0.758779210 H2 H 1.084783440 0.802504480 0.715156190 H3 H 1.119598360 0.757935730 0.485579140 H4 H 1.216561870 0.709046170 0.780837350 H5 H 1.109340370 0.687760170 0.918242280 H6 H 1.178420100 0.615393810 0.516424330 H7 H 0.995622740 0.580355440 0.768753220 H8 H 1.088195540 0.508437850 0.390700820 H9 H 1.049459040 0.465970870 0.621004100 H10 H 0.945150430 0.433973680 0.325990960 H11 H 0.875831970 0.479065190 0.518673110 H12 H 1.080680150 0.656856250 0.262330340 H13 H 0.837356410 0.755200810 0.492819340 H14 H 0.889928670 0.856934660 0.734321900 H15 H 0.855209390 0.891338040 0.487445870 H16 H 0.979710480 0.886037610 0.553037800 H17 H 1.203413400 0.502200330 0.729637740 H18 H 1.156347920 0.548465770 0.950294140 H19 H 1.267833490 0.577936510 0.838520010 H20 H 0.895831300 0.479060780 -0.033453140 H21 H 0.811561730 0.554529840 -0.033945770 H22 H 0.785944120 0.472613490 0.113945570 #END data_-92.059_art_19_72 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.5908 _cell_length_b 9.9951 _cell_length_c 10.5859 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.196944400 0.375498500 0.176994110 O2 O 0.290085610 0.381756720 0.128112690 O3 O 0.207864680 0.158634870 0.252242820 O4 O 0.200252210 0.115563740 0.040364550 O5 O 0.172310750 0.097077640 -0.163570920 C1 C 0.406517840 0.249916520 0.229132560 C2 C 0.363494430 0.253421620 0.362584540 C3 C 0.275912380 0.337351540 0.378078270 C4 C 0.197289940 0.296939460 0.288074330 C5 C 0.261478300 0.138630430 0.144775980 C6 C 0.332632200 0.249972560 0.123422860 C7 C 0.373795890 0.239989390 -0.009967890 C8 C 0.438767080 0.119554510 -0.020997630 C9 C 0.514217230 0.126617810 0.079318470 C10 C 0.476699280 0.134398110 0.214836830 C11 C 0.295852090 0.245539150 -0.108145360 C12 C 0.219550900 0.145208360 -0.082679850 C13 C 0.327884160 0.238029360 -0.245665090 C14 C 0.555778650 0.145995090 0.309888600 C15 C 0.101984940 0.312191530 0.343382930 H1 H 0.415185250 0.330637000 -0.022812040 H2 H 0.469583330 0.118403430 -0.115047940 H3 H 0.400771620 0.025269030 -0.012239480 H4 H 0.559412360 0.039623120 0.071018950 H5 H 0.557098120 0.214860310 0.061262030 H6 H 0.440769000 0.040036700 0.234504310 H7 H 0.443595590 0.344184220 0.214274250 H8 H 0.347906710 0.150935100 0.391844570 H9 H 0.414450720 0.291333780 0.429202500 H10 H 0.251691870 0.324873760 0.475124700 H11 H 0.289452580 0.443828040 0.364211720 H12 H 0.297096130 0.043866820 0.159518760 H13 H 0.262382490 0.342623400 -0.093868300 H14 H 0.379718750 0.314599910 -0.264134630 H15 H 0.270201480 0.254265130 -0.309195740 H16 H 0.356946210 0.140325610 -0.268563980 H17 H 0.532302310 0.138614230 0.407550820 H18 H 0.591663290 0.241564140 0.299048230 H19 H 0.605755570 0.066095040 0.294581000 H20 H 0.092820090 0.238112820 0.418019000 H21 H 0.051015280 0.294588050 0.269926880 H22 H 0.093012240 0.412359240 0.382480770 #END data_-91.986_art_92_2771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 12.2896 _cell_length_b 12.2896 _cell_length_c 21.0009 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.708573910 0.907150590 0.991459190 O2 O 0.596377720 0.919242450 1.012500690 O3 O 0.674504240 0.947368630 0.885639070 O4 O 0.600648390 0.776779610 0.890247090 O5 O 0.556136220 0.604224690 0.902354170 C1 C 0.480224320 1.043491880 0.956224360 C2 C 0.571245020 1.123370370 0.936243110 C3 C 0.686384200 1.098244610 0.960802860 C4 C 0.728544200 0.983925730 0.942694310 C5 C 0.577635910 0.891156770 0.896463550 C6 C 0.521124290 0.923945610 0.958962000 C7 C 0.430616060 0.842450990 0.975750780 C8 C 0.332393590 0.855262710 0.931096840 C9 C 0.289614810 0.972260910 0.932436210 C10 C 0.376562420 1.057058780 0.914881300 C11 C 0.479530120 0.727121940 0.979545160 C12 C 0.545254250 0.695950850 0.920866520 C13 C 0.397670600 0.637947760 0.996729950 C14 C 0.329223650 1.172414890 0.919384680 C15 C 0.849976460 0.977900850 0.930355970 H1 H 0.403368580 0.863950640 1.023891960 H2 H 0.268025060 0.799368160 0.945842800 H3 H 0.353905960 0.832030320 0.882242930 H4 H 0.220358600 0.980351500 0.899989290 H5 H 0.258503280 0.990300700 0.980304090 H6 H 0.399624850 1.043242820 0.864972810 H7 H 0.457585030 1.061576720 1.005672210 H8 H 0.574592110 1.126685890 0.884219740 H9 H 0.549355430 1.205043240 0.952310840 H10 H 0.741870850 1.158438100 0.940399110 H11 H 0.691301400 1.106051570 1.012535530 H12 H 0.524465440 0.911023580 0.856483120 H13 H 0.540867910 0.730818830 1.017418880 H14 H 0.354497900 0.659123000 1.040546100 H15 H 0.439682000 0.560865560 1.003954570 H16 H 0.337844900 0.625282380 0.959012020 H17 H 0.385281640 1.234010890 0.901318200 H18 H 0.309484930 1.193085350 0.968786820 H19 H 0.254184660 1.178406060 0.891623560 H20 H 0.868428570 1.022299890 0.886683020 H21 H 0.874077260 0.893150170 0.924307600 H22 H 0.894961180 1.013742260 0.969942850 #END data_-91.970_art_4_1740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.9486 _cell_length_b 6.7071 _cell_length_c 14.4836 _cell_angle_alpha 90.0 _cell_angle_beta 78.125 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.027606860 0.792220830 0.743503460 O2 O 0.201575090 0.868262270 0.735263670 O3 O -0.101851540 1.101945680 0.746391700 O4 O -0.042962580 1.099840650 0.894410990 O5 O -0.007235840 1.046901000 1.039383710 C1 C 0.274176610 1.182405710 0.657752270 C2 C 0.148164410 1.165187020 0.589795810 C3 C 0.045127190 0.970221090 0.594083640 C4 C -0.062117550 0.920506580 0.692977110 C5 C 0.020977120 1.157539900 0.797812740 C6 C 0.202668510 1.081461410 0.754426040 C7 C 0.322281250 1.105169970 0.824734070 C8 C 0.368018940 1.325217550 0.835986460 C9 C 0.448147070 1.417279170 0.740291400 C10 C 0.332274570 1.400670170 0.667724040 C11 C 0.243828100 0.994723790 0.916889200 C12 C 0.057852270 1.052231130 0.956963440 C13 C 0.351946300 1.004874080 0.992867650 C14 C 0.422914980 1.489347970 0.572747420 C15 C -0.231114520 0.815914680 0.692578350 H1 H 0.441722650 1.027312310 0.793212380 H2 H 0.458310630 1.336153810 0.883344920 H3 H 0.253908920 1.410306170 0.869644740 H4 H 0.478553340 1.574365940 0.749330110 H5 H 0.571018930 1.342836270 0.712074310 H6 H 0.216608320 1.490555230 0.693666540 H7 H 0.389504730 1.094956610 0.628328010 H8 H 0.056559480 1.288754440 0.603518810 H9 H 0.220152890 1.184192020 0.517492890 H10 H -0.043075720 0.984411320 0.545618690 H11 H 0.128742400 0.843020680 0.570438040 H12 H 0.021796800 1.320286600 0.798104760 H13 H 0.234836480 0.838033750 0.896783620 H14 H 0.483213780 0.954641630 0.964254130 H15 H 0.296210630 0.909592470 1.052223490 H16 H 0.357369330 1.155801750 1.020362970 H17 H 0.338302750 1.497850090 0.522302330 H18 H 0.535239610 1.399937460 0.540933170 H19 H 0.467791510 1.640507960 0.582494390 H20 H -0.317604330 0.920022890 0.667811280 H21 H -0.289456380 0.768990990 0.764071520 H22 H -0.210250920 0.686261730 0.646105500 #END data_-91.923_art_19_89 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 15.45 _cell_length_b 9.9607 _cell_length_c 9.5861 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.743383430 0.911168260 0.051071370 O2 O 0.667371340 0.848627930 0.112903340 O3 O 0.669874300 1.012912220 -0.130854420 O4 O 0.666435380 0.795282610 -0.206542770 O5 O 0.687201560 0.585595990 -0.272159110 C1 C 0.529472300 0.956484000 0.084764870 C2 C 0.565024180 1.101462060 0.078203440 C3 C 0.663124270 1.118360030 0.098574040 C4 C 0.718717190 1.036720570 -0.005112070 C5 C 0.620246850 0.895929830 -0.128576610 C6 C 0.593096470 0.853351780 0.019378830 C7 C 0.557218490 0.709353040 0.018706420 C8 C 0.467447880 0.703662660 -0.050054830 C9 C 0.404654460 0.800161470 0.022183040 C10 C 0.436790200 0.946236250 0.023601910 C11 C 0.625769170 0.614006350 -0.043264750 C12 C 0.660419210 0.660285960 -0.183945160 C13 C 0.598359930 0.466404460 -0.048443690 C14 C 0.372331200 1.036290530 0.101722600 C15 C 0.802752060 1.103921500 -0.047615470 H1 H 0.548990140 0.681312090 0.128607650 H2 H 0.442360530 0.601290060 -0.043876620 H3 H 0.471807020 0.727419350 -0.161607360 H4 H 0.341276580 0.795894280 -0.028711060 H5 H 0.394534160 0.766726910 0.130118030 H6 H 0.439246860 0.981262770 -0.085037030 H7 H 0.525959640 0.926405760 0.194793320 H8 H 0.547846080 1.145216530 -0.022753860 H9 H 0.532310250 1.161820290 0.157429230 H10 H 0.678635650 1.224643660 0.084717640 H11 H 0.682994540 1.090612290 0.204061940 H12 H 0.562371870 0.917849230 -0.189793120 H13 H 0.682138520 0.622162480 0.025763500 H14 H 0.577292600 0.432813510 0.054723940 H15 H 0.652516160 0.404130420 -0.081781440 H16 H 0.545633900 0.449724760 -0.122283750 H17 H 0.388696380 1.142583040 0.093166630 H18 H 0.370152060 1.010435210 0.212727040 H19 H 0.307087150 1.023333890 0.059604430 H20 H 0.787875880 1.191654160 -0.111399750 H21 H 0.841496940 1.034142760 -0.109089830 H22 H 0.839064420 1.135159200 0.044471500 #END data_-91.923_art_19_2861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.7736 _cell_length_b 9.9371 _cell_length_c 17.246 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.000721380 0.619359750 0.461960330 O2 O -0.132649810 0.680703150 0.497597470 O3 O -0.025083980 0.413484110 0.523370730 O4 O 0.059232720 0.539878550 0.625522230 O5 O 0.171615950 0.673117180 0.710261850 C1 C -0.341743510 0.538352670 0.534257350 C2 C -0.316693820 0.431683340 0.470233160 C3 C -0.188047440 0.459739190 0.411903120 C4 C -0.030135950 0.481376810 0.449534830 C5 C -0.074282840 0.491498370 0.585789930 C6 C -0.189298970 0.601137730 0.562443620 C7 C -0.210915460 0.702810770 0.628755660 C8 C -0.302173680 0.640860780 0.695909830 C9 C -0.455892170 0.587440010 0.667272190 C10 C -0.440629060 0.483433220 0.601730890 C11 C -0.054846930 0.762930970 0.650814570 C12 C 0.066235830 0.656811200 0.666920390 C13 C -0.060713990 0.867418380 0.715969570 C14 C -0.598770060 0.437920260 0.574067830 C15 C 0.103000860 0.429840550 0.401965310 H1 H -0.279606190 0.785050660 0.604637640 H2 H -0.320717230 0.717069740 0.740583070 H3 H -0.237305150 0.559867020 0.723859790 H4 H -0.518929640 0.542558400 0.715571420 H5 H -0.525090850 0.672214220 0.646555980 H6 H -0.382604620 0.394690540 0.625701230 H7 H -0.403159340 0.623689190 0.508604490 H8 H -0.293688290 0.334542730 0.497703380 H9 H -0.422606400 0.419689320 0.437637310 H10 H -0.180003320 0.373183320 0.372960200 H11 H -0.213087820 0.547729730 0.376140760 H12 H -0.128939230 0.421855360 0.626074550 H13 H -0.013239200 0.812995770 0.598238250 H14 H -0.143215550 0.946281980 0.702021490 H15 H 0.050913300 0.913598310 0.723578620 H16 H -0.092427880 0.822392080 0.771423220 H17 H -0.592494410 0.354641690 0.532913630 H18 H -0.659683980 0.520906150 0.546012760 H19 H -0.667694550 0.404297690 0.623216370 H20 H 0.098865060 0.320134550 0.400568790 H21 H 0.209649570 0.461179840 0.428925330 H22 H 0.097162930 0.468903590 0.342903500 #END data_-91.916_art_19_1660 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.6731 _cell_length_b 6.7502 _cell_length_c 17.5744 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.192794450 0.121703250 0.340433710 O2 O 0.296454970 0.175432790 0.369515310 O3 O 0.121586890 0.436565070 0.349721220 O4 O 0.124845040 0.353226150 0.475808270 O5 O 0.114581350 0.225527820 0.591038360 C1 C 0.359205300 0.506864760 0.349120740 C2 C 0.300070590 0.541061270 0.273287770 C3 C 0.236647430 0.364953940 0.241892330 C4 C 0.153151060 0.282641850 0.297600140 C5 C 0.182872960 0.447995630 0.415513690 C6 C 0.296153690 0.371386210 0.404276770 C7 C 0.351181520 0.343154560 0.481502400 C8 C 0.378508120 0.543552380 0.518004220 C9 C 0.446225480 0.668807370 0.464225310 C10 C 0.393938680 0.704494880 0.386484360 C11 C 0.284909220 0.201695960 0.531088080 C12 C 0.169568680 0.262620340 0.537313450 C13 C 0.331897110 0.159146600 0.609649760 C14 C 0.467551890 0.824700270 0.334691520 C15 C 0.053763320 0.204981600 0.259922330 H1 H 0.425876460 0.267427000 0.469207280 H2 H 0.421138020 0.518358830 0.571161680 H3 H 0.306562290 0.624469250 0.533520340 H4 H 0.464222300 0.811674070 0.490706100 H5 H 0.522269350 0.594269460 0.455409660 H6 H 0.322767630 0.794069430 0.396105360 H7 H 0.430940950 0.421409310 0.336924280 H8 H 0.245878330 0.665891900 0.280321120 H9 H 0.357145690 0.585391710 0.229917260 H10 H 0.195819530 0.414640890 0.190503680 H11 H 0.288223880 0.242620730 0.225396640 H12 H 0.185622170 0.604678270 0.430754710 H13 H 0.281639080 0.061777070 0.499449590 H14 H 0.413238030 0.107008750 0.604116100 H15 H 0.285848170 0.045460420 0.638523880 H16 H 0.331475620 0.290335350 0.645995140 H17 H 0.429136670 0.869393880 0.281813970 H18 H 0.538016360 0.738945640 0.319939110 H19 H 0.493704720 0.959531500 0.363569080 H20 H 0.010279400 0.329410150 0.235700860 H21 H 0.004367620 0.132272350 0.302348180 H22 H 0.073684170 0.100127540 0.214898140 #END data_-91.880_art_19_3505 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 11.6575 _cell_length_b 20.5213 _cell_length_c 6.4185 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.470791880 0.759341140 -0.278982850 O2 O 0.450271640 0.723102830 -0.087639660 O3 O 0.356927140 0.693974040 -0.487833320 O4 O 0.509524360 0.625462460 -0.441817110 O5 O 0.674726110 0.573929820 -0.413177860 C1 C 0.270975470 0.666867830 -0.047709890 C2 C 0.199310370 0.714494380 -0.181541130 C3 C 0.262408690 0.774555730 -0.267362950 C4 C 0.369327870 0.758202110 -0.399633420 C5 C 0.398705230 0.643850110 -0.362136110 C6 C 0.396133170 0.660390840 -0.128368500 C7 C 0.467398050 0.610861100 -0.003597780 C8 C 0.406583720 0.544524320 0.008008560 C9 C 0.286136810 0.551858740 0.100241790 C10 C 0.210481790 0.600086480 -0.021085050 C11 C 0.590776820 0.609521610 -0.089946310 C12 C 0.596097970 0.599621650 -0.324817330 C13 C 0.671428430 0.562415250 0.022931670 C14 C 0.092746970 0.606760890 0.083976840 C15 C 0.391465560 0.804794290 -0.578562800 H1 H 0.472294830 0.630117490 0.155643190 H2 H 0.457088660 0.511317600 0.104370080 H3 H 0.401749480 0.521900020 -0.146642330 H4 H 0.243545010 0.504341120 0.105736670 H5 H 0.293418490 0.568453830 0.262357440 H6 H 0.196202350 0.579658510 -0.177217300 H7 H 0.280928310 0.688175050 0.108131090 H8 H 0.163211980 0.687784630 -0.313692480 H9 H 0.126590930 0.731634030 -0.089191270 H10 H 0.202332680 0.801557280 -0.365694890 H11 H 0.289253960 0.807294080 -0.142344800 H12 H 0.343120950 0.602003930 -0.390977530 H13 H 0.623926830 0.659095150 -0.068659400 H14 H 0.670660710 0.572006990 0.190525650 H15 H 0.758780870 0.568334240 -0.034371600 H16 H 0.647324550 0.511625990 -0.002653580 H17 H 0.032941990 0.635631430 -0.008792630 H18 H 0.100758810 0.629923660 0.237033360 H19 H 0.054045450 0.558777280 0.107406910 H20 H 0.324185170 0.798639370 -0.695073870 H21 H 0.474059410 0.793547550 -0.649682070 H22 H 0.391471380 0.855056020 -0.523050780 #END data_-91.860_art_92_8972 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 8.0338 _cell_length_b 8.0338 _cell_length_c 45.969 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.758974300 -1.011845520 0.819622190 O2 O 1.871004960 -1.124305120 0.834884850 O3 O 1.945903920 -0.941185490 0.783346160 O4 O 2.059194200 -0.795471770 0.821210670 O5 O 2.124659550 -0.638805620 0.858890940 C1 C 2.080550810 -1.268173600 0.807400310 C2 C 1.980460200 -1.277403360 0.778713540 C3 C 1.802253410 -1.207795370 0.779479920 C4 C 1.790844160 -1.024501980 0.789452620 C5 C 2.062882630 -0.951142560 0.805706630 C6 C 2.042113990 -1.106962890 0.824826830 C7 C 2.146293710 -1.091339740 0.852756330 C8 C 2.333043230 -1.109579030 0.846267990 C9 C 2.368508650 -1.274364270 0.830719120 C10 C 2.269474280 -1.295068740 0.802329930 C11 C 2.095488540 -0.931364330 0.869009920 C12 C 2.098842880 -0.776627930 0.849900270 C13 C 2.189186270 -0.901875650 0.897544780 C14 C 2.306551750 -1.464974820 0.788480490 C15 C 1.653817950 -0.924695530 0.774941190 H1 H 2.110026260 -1.196725010 0.866555630 H2 H 2.402869140 -1.104550970 0.866642730 H3 H 2.377909650 -1.004861240 0.833100730 H4 H 2.501681750 -1.284865960 0.826009380 H5 H 2.338083080 -1.377805380 0.845401900 H6 H 2.312448380 -1.198937750 0.787069840 H7 H 2.037051850 -1.368396620 0.821744030 H8 H 2.049094780 -1.210852950 0.761763700 H9 H 1.973665640 -1.407270930 0.771759310 H10 H 1.751134220 -1.215997730 0.757479030 H11 H 1.721806890 -1.281683510 0.793630600 H12 H 2.184361960 -0.955300010 0.795093930 H13 H 1.963037240 -0.946687930 0.874135240 H14 H 2.179440680 -1.011252190 0.911604300 H15 H 2.136693670 -0.795229600 0.908954460 H16 H 2.320814680 -0.875374500 0.893861940 H17 H 2.251195520 -1.477515800 0.766904840 H18 H 2.259023220 -1.566314500 0.802085570 H19 H 2.440821560 -1.482834690 0.786136620 H20 H 1.685250160 -0.907348610 0.752051400 H21 H 1.644102950 -0.803007290 0.785302800 H22 H 1.535096380 -0.989960480 0.776654390 #END data_-91.810_art_19_3672 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 17.3645 _cell_length_b 14.0639 _cell_length_c 6.4483 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.577257370 0.380137000 -0.055410270 O2 O 0.578008620 0.328747490 -0.251330660 O3 O 0.647191850 0.267823930 0.127332120 O4 O 0.532326170 0.189206210 0.101597190 O5 O 0.412809600 0.136336420 0.096542770 C1 C 0.684846420 0.225773850 -0.325235810 C2 C 0.745236010 0.282953350 -0.200713190 C3 C 0.717338230 0.375937610 -0.100350220 C4 C 0.647955870 0.363517760 0.047171880 C5 C 0.606349080 0.203123930 0.005698230 C6 C 0.603569350 0.230813190 -0.225025170 C7 C 0.543386030 0.170678700 -0.340789980 C8 C 0.571008870 0.067613440 -0.367742350 C9 C 0.648959210 0.064611820 -0.478569280 C10 C 0.711692970 0.122377030 -0.367051640 C11 C 0.464410280 0.182794450 -0.234823790 C12 C 0.466628590 0.165001890 -0.002015390 C13 C 0.398853210 0.127125380 -0.337048810 C14 C 0.787318040 0.118996430 -0.490191910 C15 C 0.647637890 0.430253080 0.231894520 H1 H 0.538566860 0.201892310 -0.496208590 H2 H 0.528450020 0.027868600 -0.457496260 H3 H 0.575020830 0.031636800 -0.217132490 H4 H 0.668195500 -0.009142570 -0.494921160 H5 H 0.641983530 0.092343360 -0.636653900 H6 H 0.722395420 0.088345250 -0.216367800 H7 H 0.677172960 0.260520690 -0.476279740 H8 H 0.768428130 0.237541580 -0.077924500 H9 H 0.793453260 0.300113440 -0.302930020 H10 H 0.765144010 0.405496460 -0.010734960 H11 H 0.701595000 0.428739580 -0.217124430 H12 H 0.636313540 0.135286220 0.021664320 H13 H 0.450927810 0.258797140 -0.246413020 H14 H 0.395733200 0.143846240 -0.502463820 H15 H 0.344075810 0.145667420 -0.265268320 H16 H 0.406274670 0.050437070 -0.319794210 H17 H 0.835109070 0.151382120 -0.405892670 H18 H 0.781357030 0.156121990 -0.638650260 H19 H 0.803322190 0.045382820 -0.523705370 H20 H 0.694700190 0.410799510 0.335655560 H21 H 0.593296790 0.423211730 0.315191470 H22 H 0.655076990 0.503671370 0.180937540 #END data_-91.738_art_4_4060 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.0238 _cell_length_b 12.8327 _cell_length_c 12.7107 _cell_angle_alpha 90.0 _cell_angle_beta 51.8363 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.873304610 0.511040660 0.054367610 O2 O 0.763901170 0.466414450 0.183468760 O3 O 1.344482160 0.498296280 -0.036969750 O4 O 1.213575690 0.634060880 0.107170290 O5 O 1.055840110 0.776465250 0.230580290 C1 C 1.049275350 0.342304620 0.193078850 C2 C 1.200206700 0.297846340 0.050787940 C3 C 1.106295040 0.341206270 -0.028898210 C4 C 1.130698810 0.460877850 -0.045730820 C5 C 1.244835840 0.522593880 0.092537130 C6 C 0.980552390 0.460099970 0.201153320 C7 C 0.842618000 0.507120430 0.340241690 C8 C 1.020238050 0.485160050 0.386937910 C9 C 1.069535630 0.367988490 0.385950430 C10 C 1.211800290 0.317332270 0.248346710 C11 C 0.773475240 0.622707380 0.339795020 C12 C 1.024248580 0.684809360 0.225331120 C13 C 0.631534010 0.678690610 0.473624230 C14 C 1.245508570 0.199586480 0.255824290 C15 C 1.207987120 0.499591370 -0.177347650 H1 H 0.640639440 0.466353100 0.409111260 H2 H 0.911174530 0.515873220 0.487973980 H3 H 1.223040320 0.526326050 0.323716570 H4 H 1.198402530 0.353653280 0.418240650 H5 H 0.865951040 0.329511270 0.459722990 H6 H 1.424711650 0.350633160 0.178858800 H7 H 0.840808580 0.305364950 0.260022840 H8 H 1.427275220 0.311424260 -0.007825290 H9 H 1.171120100 0.213398920 0.057852600 H10 H 1.240147240 0.306143370 -0.128602350 H11 H 0.888497280 0.319611150 0.016886870 H12 H 1.416351400 0.503743590 0.096427780 H13 H 0.625927110 0.622756120 0.316497540 H14 H 0.444447440 0.635662180 0.554015140 H15 H 0.567191400 0.756786410 0.468896590 H16 H 0.773789520 0.687116070 0.499028400 H17 H 1.370180200 0.162678250 0.157436170 H18 H 1.039323430 0.161014300 0.318831870 H19 H 1.351691000 0.184334300 0.299554910 H20 H 1.425157080 0.476951850 -0.258180120 H21 H 1.192636390 0.584335180 -0.175033280 H22 H 1.067141550 0.465922740 -0.194931770 #END data_-91.716_art_19_4402 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 17.7895 _cell_length_b 8.7995 _cell_length_c 9.48 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.943774130 0.424877790 0.652441600 O2 O 0.965271910 0.558089080 0.734032230 O3 O 0.815562560 0.455905360 0.682578090 O4 O 0.846902380 0.373386560 0.903601200 O5 O 0.887386360 0.262188350 1.097672010 C1 C 0.880347820 0.769985600 0.742904020 C2 C 0.845586020 0.744484380 0.595289860 C3 C 0.878583680 0.613815430 0.507226280 C4 C 0.875876190 0.457358300 0.581003400 C5 C 0.836063810 0.505869680 0.816830980 C6 C 0.902419560 0.618014610 0.815372670 C7 C 0.933765420 0.640249590 0.965123600 C8 C 0.879700340 0.734478810 1.056401210 C9 C 0.862700630 0.887558570 0.986534010 C10 C 0.829933120 0.871719400 0.837186800 C11 C 0.956453750 0.484497940 1.026205820 C12 C 0.894305960 0.366003200 1.016639560 C13 C 0.989514490 0.490950320 1.175168440 C14 C 0.816794800 1.029117880 0.771795210 C15 C 0.863509410 0.323819740 0.482582740 H1 H 0.985581670 0.706616630 0.952939810 H2 H 0.904898630 0.753306340 1.160031880 H3 H 0.827292620 0.672033550 1.075537090 H4 H 0.823620580 0.952746210 1.052093860 H5 H 0.914713500 0.954508910 0.981069370 H6 H 0.774856790 0.816080780 0.846652360 H7 H 0.934232380 0.829000220 0.729297640 H8 H 0.785264820 0.724003490 0.607317520 H9 H 0.851180390 0.849130600 0.534157920 H10 H 0.846144240 0.605810940 0.409525410 H11 H 0.936897830 0.636183290 0.477710230 H12 H 0.786602270 0.562813920 0.859843910 H13 H 0.999880680 0.440444750 0.954986490 H14 H 1.036291370 0.571484710 1.178979400 H15 H 1.010138550 0.379220690 1.206059780 H16 H 0.947675050 0.525161280 1.253228880 H17 H 0.786828960 1.022749570 0.671484690 H18 H 0.870245070 1.087586550 0.753242740 H19 H 0.783388610 1.100027670 0.842812700 H20 H 0.806500610 0.329601360 0.440487420 H21 H 0.869933340 0.217945900 0.541094580 H22 H 0.903779290 0.327010240 0.395801090 #END data_-91.682_art_4_2273 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.5303 _cell_length_b 17.8955 _cell_length_c 6.6698 _cell_angle_alpha 90.0 _cell_angle_beta 93.3072 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.231621030 0.934262610 0.063231360 O2 O -0.048445410 0.890508110 0.115814900 O3 O -0.368662710 0.924549080 0.374594810 O4 O -0.429040260 0.805827930 0.259021300 O5 O -0.510061810 0.700835000 0.100687130 C1 C 0.085637990 0.890580290 0.458710110 C2 C 0.012724900 0.970262520 0.509014230 C3 C -0.093904920 1.014845480 0.335776890 C4 C -0.283090240 0.975416020 0.234160870 C5 C -0.285897980 0.852699850 0.372957210 C6 C -0.064875840 0.850673630 0.304725430 C7 C -0.000452150 0.770013180 0.259862640 C8 C 0.034953970 0.724615120 0.454336470 C9 C 0.193532480 0.762906550 0.597918610 C10 C 0.134689990 0.843442680 0.650582350 C11 C -0.154276990 0.736089230 0.101068700 C12 C -0.376798010 0.743726440 0.154624890 C13 C -0.106046260 0.655711260 0.040985950 C14 C 0.303421380 0.879195790 0.788895550 C15 C -0.453915430 1.027638050 0.159832830 H1 H 0.147540390 0.774204330 0.190666990 H2 H 0.088296590 0.668640330 0.417905810 H3 H -0.109412950 0.716786840 0.528108240 H4 H 0.215703910 0.730303090 0.736365340 H5 H 0.342299950 0.763535010 0.529122650 H6 H -0.005031390 0.840881420 0.734611380 H7 H 0.227824010 0.895400760 0.379514360 H8 H -0.092864460 0.966713610 0.630189770 H9 H 0.144662910 1.002690320 0.567765610 H10 H -0.144451540 1.068064940 0.396569090 H11 H 0.011650060 1.027750090 0.219354840 H12 H -0.286797530 0.832495180 0.527327550 H13 H -0.145643060 0.771549940 -0.032299460 H14 H 0.051371260 0.651727420 -0.005748370 H15 H -0.210201640 0.638007440 -0.083477550 H16 H -0.124270980 0.616522050 0.164162160 H17 H 0.258194220 0.933683280 0.845157540 H18 H 0.444510180 0.886652280 0.709970530 H19 H 0.339808300 0.843452440 0.919082360 H20 H -0.522815830 1.052655960 0.289045490 H21 H -0.571040050 0.996018000 0.073114270 H22 H -0.393682540 1.071641620 0.066473090 #END data_-91.644_art_19_2804 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 17.5593 _cell_length_b 6.2743 _cell_length_c 14.1262 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.091061530 0.243184450 0.413578520 O2 O 1.143656200 0.167585650 0.485794280 O3 O 1.038647140 -0.087435410 0.381294300 O4 O 1.154685980 -0.129408790 0.310242300 O5 O 1.262289270 -0.116951020 0.229999040 C1 C 1.109151960 -0.140460440 0.577093750 C2 C 1.022162440 -0.103306630 0.572881280 C3 C 0.995205890 0.100398420 0.522525150 C4 C 1.023450760 0.121474680 0.419368940 C5 C 1.112685100 -0.160237670 0.396697780 C6 C 1.149901090 -0.063969990 0.485554280 C7 C 1.235995220 -0.108799390 0.486325860 C8 C 1.252381300 -0.344582100 0.507559310 C9 C 1.215520010 -0.411845460 0.601141210 C10 C 1.129045260 -0.373794360 0.603510250 C11 C 1.271711740 -0.020969960 0.394582600 C12 C 1.231440100 -0.096625770 0.305253350 C13 C 1.357901430 -0.053327250 0.386934200 C14 C 1.096391080 -0.437547670 0.700274290 C15 C 0.967870510 0.229999910 0.352825720 H1 H 1.259373270 -0.015119020 0.545131960 H2 H 1.313893050 -0.369314180 0.511335290 H3 H 1.232008230 -0.446494810 0.449736830 H4 H 1.227089940 -0.580502200 0.614858650 H5 H 1.242115590 -0.322738270 0.659311410 H6 H 1.103004430 -0.478460630 0.550188590 H7 H 1.132752990 -0.037319210 0.632592770 H8 H 0.995533920 -0.239587160 0.537684250 H9 H 0.999818440 -0.100442270 0.645054120 H10 H 0.932935880 0.098891160 0.521528930 H11 H 1.012771290 0.243432830 0.560820180 H12 H 1.108189650 -0.332637100 0.405446580 H13 H 1.260398060 0.150929270 0.395546220 H14 H 1.386408990 0.010381960 0.449678440 H15 H 1.379840700 0.028735670 0.324676460 H16 H 1.372927340 -0.221422030 0.379764580 H17 H 1.034259290 -0.432380170 0.701512060 H18 H 1.117468670 -0.331644350 0.756070840 H19 H 1.113609640 -0.599943820 0.718479670 H20 H 0.918751940 0.126100630 0.342446320 H21 H 0.995268990 0.257132220 0.284622030 H22 H 0.949042130 0.381704280 0.382481410 #END data_-91.538_art_5_8540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,+y,-z 4 1/2-x,1/2+y,-z _cell_length_a 30.8018 _cell_length_b 8.1282 _cell_length_c 6.5308 _cell_angle_alpha 90.0 _cell_angle_beta 107.7564 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.208378990 0.234972960 0.196963190 O2 O 0.178031500 0.223753850 -0.022458560 O3 O 0.181852810 -0.000484860 0.318671170 O4 O 0.121612610 0.170999720 0.293820440 O5 O 0.072477160 0.366384580 0.301420080 C1 C 0.153033130 -0.043405430 -0.168073640 C2 C 0.196186230 -0.137092100 -0.036047040 C3 C 0.234945140 -0.032657900 0.110337460 C4 C 0.220582260 0.073790070 0.274743700 C5 C 0.139749560 0.049933930 0.181127440 C6 C 0.141797590 0.104066620 -0.041497740 C7 C 0.097755820 0.194203030 -0.165852180 C8 C 0.057539090 0.073916200 -0.241577840 C9 C 0.068512170 -0.064364580 -0.377198420 C10 C 0.111894250 -0.160496710 -0.258806610 C11 C 0.090348070 0.341320300 -0.031289940 C12 C 0.092592650 0.294764130 0.197508670 C13 C 0.047654220 0.443135960 -0.138626140 C14 C 0.121694570 -0.292952210 -0.406428460 C15 C 0.257275590 0.096105600 0.488716620 H1 H 0.103993040 0.244941950 -0.310040190 H2 H 0.027286820 0.140576180 -0.336433830 H3 H 0.048847260 0.022104190 -0.103922920 H4 H 0.039738490 -0.149797210 -0.428258160 H5 H 0.072651550 -0.011494430 -0.524859990 H6 H 0.105500620 -0.223912580 -0.122189050 H7 H 0.160378730 0.014694880 -0.305625710 H8 H 0.186368330 -0.228799410 0.064251880 H9 H 0.209910290 -0.205280070 -0.146633190 H10 H 0.261869770 -0.116394180 0.199567080 H11 H 0.249850130 0.048932670 0.016966100 H12 H 0.117205250 -0.056358810 0.162206720 H13 H 0.120201550 0.420789520 -0.009335930 H14 H 0.047509960 0.481983950 -0.299151920 H15 H 0.046879910 0.552325370 -0.043044580 H16 H 0.016424540 0.374172670 -0.153394890 H17 H 0.149634320 -0.374040950 -0.321479900 H18 H 0.130556270 -0.236868820 -0.540898570 H19 H 0.091580810 -0.369825650 -0.473953770 H20 H 0.263184190 -0.021511530 0.573214600 H21 H 0.245878850 0.185483050 0.585793880 H22 H 0.288901670 0.138490150 0.463798020 #END data_-91.485_art_19_2035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.9044 _cell_length_b 8.3155 _cell_length_c 14.2211 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.242064150 0.224466180 0.623293830 O2 O 0.276358650 0.343999380 0.691278570 O3 O 0.268095570 0.384465640 0.492205710 O4 O 0.122873200 0.504920320 0.551590320 O5 O -0.028070030 0.578833830 0.609964580 C1 C 0.403104220 0.538791470 0.643209580 C2 C 0.458330110 0.429592770 0.570859070 C3 C 0.418868470 0.255641350 0.563154510 C4 C 0.302074820 0.241642510 0.540713170 C5 C 0.234427700 0.507771990 0.551291270 C6 C 0.285083850 0.503179680 0.649199280 C7 C 0.227739450 0.615692780 0.717436240 C8 C 0.249482790 0.793059210 0.694399660 C9 C 0.366127230 0.826833980 0.694814710 C10 C 0.427043540 0.719268520 0.626429870 C11 C 0.112421410 0.567692170 0.721147320 C12 C 0.062291090 0.555585490 0.624498440 C13 C 0.046480800 0.669825600 0.787782480 C14 C 0.543473820 0.755596500 0.632936530 C15 C 0.273247110 0.098945610 0.479679550 H1 H 0.260418560 0.591617380 0.787266210 H2 H 0.211082380 0.869466170 0.746278410 H3 H 0.216073860 0.825726420 0.626064970 H4 H 0.380422410 0.953172830 0.677459080 H5 H 0.396213690 0.808706250 0.766264430 H6 H 0.401960420 0.749502790 0.554728110 H7 H 0.432013440 0.507797890 0.713513210 H8 H 0.452294820 0.484958370 0.501284560 H9 H 0.540848450 0.425253090 0.587864770 H10 H 0.461893800 0.196604310 0.506611720 H11 H 0.433772030 0.187922010 0.627567620 H12 H 0.255646230 0.619858590 0.516281920 H13 H 0.111376380 0.443318990 0.746805490 H14 H 0.080927090 0.671546540 0.858036060 H15 H -0.031450750 0.620180590 0.792856080 H16 H 0.038935260 0.793610130 0.763096650 H17 H 0.588089200 0.692862840 0.579015190 H18 H 0.574277310 0.720431030 0.701699000 H19 H 0.557592120 0.884395710 0.624186270 H20 H 0.304206990 0.117827300 0.409147730 H21 H 0.189121080 0.089329610 0.475359640 H22 H 0.305272930 -0.011720510 0.508942070 #END data_-91.439_art_19_727 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.215 _cell_length_b 8.1685 _cell_length_c 13.2691 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.228555130 0.549101320 0.778646660 O2 O 0.242771220 0.665324900 0.860387230 O3 O 0.198256800 0.744367910 0.656460510 O4 O 0.060331190 0.758404640 0.744710230 O5 O -0.072980750 0.725770480 0.827223450 C1 C 0.302066600 0.932896060 0.820614140 C2 C 0.360229270 0.879732390 0.727734350 C3 C 0.361719700 0.695625550 0.703722100 C4 C 0.263260070 0.619373620 0.688639000 C5 C 0.153341110 0.826414010 0.735117110 C6 C 0.211197930 0.829128720 0.833104400 C7 C 0.149971180 0.885105380 0.922213010 C8 C 0.128387310 1.069145480 0.915834270 C9 C 0.219419970 1.168908370 0.909986730 C10 C 0.282606530 1.119686250 0.820964830 C11 C 0.063581870 0.771851300 0.930701640 C12 C 0.009783200 0.753524980 0.832137870 C13 C -0.002963030 0.813454270 1.017714560 C14 C 0.373830170 1.220305560 0.821818540 C15 C 0.259414810 0.483063790 0.611158760 H1 H 0.192614440 0.865556590 0.990086970 H2 H 0.088077670 1.106195730 0.982120090 H3 H 0.083585600 1.095962610 0.850547820 H4 H 0.202905390 1.299521810 0.904551320 H5 H 0.258902760 1.153034600 0.980445610 H6 H 0.244798620 1.149876060 0.751154930 H7 H 0.343036690 0.904557420 0.888541850 H8 H 0.333558430 0.944095600 0.661310920 H9 H 0.432887480 0.920023060 0.738019420 H10 H 0.401656390 0.678615450 0.634067270 H11 H 0.397614670 0.626082410 0.762588980 H12 H 0.142971950 0.951819740 0.708958230 H13 H 0.092035210 0.648911530 0.943937540 H14 H 0.035924670 0.818983910 1.088745520 H15 H -0.057431560 0.720221490 1.024236110 H16 H -0.038363490 0.930592020 1.006173690 H17 H 0.416246570 1.200160400 0.754370410 H18 H 0.417021120 1.189527040 0.887501120 H19 H 0.357926430 1.351129400 0.825711630 H20 H 0.271154890 0.535149750 0.536496860 H21 H 0.190139740 0.425839870 0.612789250 H22 H 0.313341130 0.391469260 0.626858280 #END data_-91.434_art_4_1770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.2243 _cell_length_b 7.7105 _cell_length_c 13.4687 _cell_angle_alpha 90.0 _cell_angle_beta 138.659 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.338086310 0.116682550 0.504558790 O2 O 0.152644880 0.127259460 0.423486230 O3 O 0.329559070 0.371039500 0.408052140 O4 O 0.159588460 0.197631420 0.200647940 O5 O 0.034131700 -0.001629570 0.027208220 C1 C 0.018545360 0.408498070 0.359953230 C2 C 0.195562370 0.504703360 0.496252930 C3 C 0.366874830 0.393113740 0.610909220 C4 C 0.408613030 0.286728430 0.542573720 C5 C 0.152866820 0.320146840 0.277026590 C6 C 0.049809500 0.257597240 0.305011920 C7 C -0.125775460 0.165428530 0.165002750 C8 C -0.266490070 0.295576190 0.038675030 C9 C -0.302884640 0.436615150 0.093390700 C10 C -0.131873980 0.535044710 0.231909070 C11 C -0.080666780 0.014592920 0.122317420 C12 C 0.036516040 0.068749510 0.108146790 C13 C -0.244554990 -0.089652020 -0.015117710 C14 C -0.177183120 0.669816030 0.283681790 C15 C 0.607862940 0.263509330 0.645539820 H1 H -0.179834550 0.107762780 0.199459060 H2 H -0.391709120 0.227043790 -0.056671410 H3 H -0.221986050 0.354536850 -0.003464090 H4 H -0.402050980 0.529142970 0.002676810 H5 H -0.364104880 0.376894740 0.120988080 H6 H -0.081817620 0.605906130 0.198015800 H7 H -0.029452930 0.343090460 0.397326390 H8 H 0.219251720 0.604954420 0.455087700 H9 H 0.178044900 0.572139090 0.555981440 H10 H 0.480805410 0.479933990 0.695926040 H11 H 0.359855600 0.303022760 0.668987730 H12 H 0.085648050 0.434599240 0.204863630 H13 H 0.007221370 -0.072480730 0.219802070 H14 H -0.323084680 -0.134348670 -0.000460730 H15 H -0.200859010 -0.202316060 -0.030260580 H16 H -0.332604160 -0.013297070 -0.118294980 H17 H -0.062703840 0.753614320 0.372521370 H18 H -0.219725640 0.606408970 0.325966860 H19 H -0.287883460 0.753112520 0.189832230 H20 H 0.664990080 0.388638390 0.660269120 H21 H 0.624751390 0.173130720 0.594549650 H22 H 0.677846950 0.214163990 0.754766290 #END data_-91.386_art_19_890 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.5843 _cell_length_b 7.7958 _cell_length_c 28.1728 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.675643950 0.856844170 0.357561710 O2 O 0.849016150 0.747733430 0.346798550 O3 O 0.508925260 0.657529800 0.404368820 O4 O 0.452214780 0.539186800 0.331298440 O5 O 0.380149590 0.469618810 0.257337940 C1 C 0.948519680 0.534774010 0.403819430 C2 C 0.876845580 0.635026230 0.448117780 C3 C 0.791101320 0.815770210 0.439460630 C4 C 0.610846640 0.821211820 0.404384460 C5 C 0.586163710 0.539967040 0.371691350 C6 C 0.811638930 0.569757300 0.359945930 C7 C 0.874305970 0.464953180 0.316086370 C8 C 0.887364030 0.272706450 0.327738590 C9 C 1.033135910 0.241134180 0.369175970 C10 C 0.975231330 0.340795480 0.414280900 C11 C 0.735022200 0.512590600 0.274123320 C12 C 0.509873360 0.500774100 0.285982640 C13 C 0.783145430 0.418084760 0.227841110 C14 C 1.131400770 0.307958150 0.453716980 C15 C 0.452405130 0.956650850 0.415416330 H1 H 1.027946280 0.508074550 0.306849330 H2 H 0.939922980 0.202864790 0.296443690 H3 H 0.736621750 0.220828820 0.336090810 H4 H 1.039406240 0.103930600 0.377336000 H5 H 1.187261130 0.278260100 0.358391230 H6 H 0.828454850 0.290981890 0.426727360 H7 H 1.097422700 0.585192100 0.393201820 H8 H 0.760205560 0.559802630 0.466330670 H9 H 1.004071150 0.646500920 0.472811380 H10 H 0.738754770 0.866301100 0.473541080 H11 H 0.907885710 0.903142060 0.426275920 H12 H 0.568876940 0.413894380 0.388059020 H13 H 0.758974220 0.650140450 0.268162590 H14 H 0.943379470 0.434090700 0.218631670 H15 H 0.690844180 0.469079300 0.199013360 H16 H 0.750427080 0.281089780 0.230405760 H17 H 1.084851870 0.363073540 0.487634160 H18 H 1.279370910 0.362488390 0.444337100 H19 H 1.152343380 0.170184090 0.459116680 H20 H 0.373289610 0.921060820 0.447987340 H21 H 0.342631020 0.962880350 0.386494280 H22 H 0.524173430 1.081706410 0.420052920 #END data_-91.322_art_19_3338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.8925 _cell_length_b 17.7452 _cell_length_c 9.3738 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.863018090 0.313887800 0.395243750 O2 O 0.992134710 0.287618360 0.476696250 O3 O 0.905679040 0.440858130 0.434852720 O4 O 0.819763630 0.407092090 0.655700000 O5 O 0.704800340 0.365384930 0.848554630 C1 C 1.209587580 0.367415330 0.492456780 C2 C 1.188603430 0.405712560 0.345626060 C3 C 1.056862650 0.377517380 0.253801910 C4 C 0.902017360 0.382471440 0.327954880 C5 C 0.952280670 0.416516030 0.569278600 C6 C 1.056830420 0.347493230 0.563558630 C7 C 1.074897430 0.312649340 0.712777010 C8 C 1.172602450 0.362724210 0.809194260 C9 C 1.325957450 0.377493390 0.740368370 C10 C 1.314344660 0.413600730 0.591682660 C11 C 0.918415750 0.292424000 0.772313540 C12 C 0.807258640 0.357603420 0.766571030 C13 C 0.920725110 0.256252730 0.920554000 C14 C 1.471573610 0.424315620 0.527124380 C15 C 0.771814530 0.399943170 0.228848930 H1 H 1.135648110 0.259469410 0.697066860 H2 H 1.188172640 0.335021520 0.912222500 H3 H 1.115741000 0.416266290 0.831987030 H4 H 1.393694020 0.413766580 0.809627690 H5 H 1.387224160 0.323970500 0.731437140 H6 H 1.264524670 0.469842880 0.604916440 H7 H 1.262883430 0.312367550 0.475135060 H8 H 1.174015910 0.466321460 0.361953260 H9 H 1.291885500 0.398845320 0.283850960 H10 H 1.052641050 0.412093360 0.157318080 H11 H 1.073614800 0.319216940 0.219949170 H12 H 1.012996050 0.463816930 0.616451380 H13 H 0.871190860 0.251412930 0.697109220 H14 H 0.995858080 0.207465400 0.921417810 H15 H 0.808139120 0.237647360 0.949892830 H16 H 0.958028460 0.295773110 1.002522590 H17 H 1.468750450 0.456429090 0.427835150 H18 H 1.524401890 0.369812810 0.504832550 H19 H 1.544392980 0.454668300 0.601521450 H20 H 0.783207280 0.457683240 0.190345270 H21 H 0.666193600 0.394864690 0.287124620 H22 H 0.771682430 0.361281090 0.138320190 #END data_-91.319_art_4_4936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.9244 _cell_length_b 6.5858 _cell_length_c 9.7249 _cell_angle_alpha 90.0 _cell_angle_beta 85.1655 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.445949800 0.301485340 0.826227700 O2 O 0.390079610 0.497377980 0.820055910 O3 O 0.286435900 0.108968010 0.801779110 O4 O 0.247404150 0.217412290 1.024024230 O5 O 0.239218480 0.303816120 1.243673650 C1 C 0.228562990 0.524751790 0.689498980 C2 C 0.265552770 0.359170610 0.582399710 C3 C 0.381399350 0.261788040 0.595109020 C4 C 0.395344120 0.165422680 0.737506990 C5 C 0.232479090 0.261704370 0.881740600 C6 C 0.267992060 0.476870600 0.834278200 C7 C 0.227458200 0.634606710 0.944011680 C8 C 0.099375130 0.664472350 0.948938700 C9 C 0.063822510 0.724000890 0.806737590 C10 C 0.100633540 0.569257920 0.693437700 C11 C 0.273820760 0.578473530 1.082313740 C12 C 0.249711930 0.359675060 1.125847550 C13 C 0.240475580 0.725649620 1.200582580 C14 C 0.065815460 0.641935270 0.553186470 C15 C 0.468523670 -0.023174630 0.733139620 H1 H 0.266852940 0.778775310 0.910228600 H2 H 0.073956860 0.782950150 1.023802720 H3 H 0.055005960 0.526304970 0.985732820 H4 H -0.027644270 0.742901110 0.811596700 H5 H 0.100244840 0.872680650 0.777821050 H6 H 0.055578020 0.426655740 0.718432400 H7 H 0.273125860 0.665753090 0.659184860 H8 H 0.202610460 0.237919460 0.588660530 H9 H 0.265500760 0.424139860 0.479031490 H10 H 0.393041110 0.142369200 0.517081080 H11 H 0.449407450 0.371420620 0.573943690 H12 H 0.142655390 0.242358660 0.871446630 H13 H 0.365713410 0.582234320 1.062457710 H14 H 0.262882580 0.881208830 1.170009820 H15 H 0.284117710 0.686311890 1.290930120 H16 H 0.150346760 0.720247510 1.231496350 H17 H 0.080728950 0.527005470 0.472841290 H18 H 0.112295780 0.778987000 0.519285980 H19 H -0.023874980 0.679022100 0.560399550 H20 H 0.424887640 -0.145747560 0.684227910 H21 H 0.482902730 -0.068572400 0.838026340 H22 H 0.548988530 0.006056640 0.674484290 #END data_-91.318_art_19_2512 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 21.5621 _cell_length_b 6.9359 _cell_length_c 10.4731 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.124253890 0.731321730 0.574894330 O2 O 0.111090910 0.805149500 0.702133680 O3 O 0.163627110 0.438350440 0.642979580 O4 O 0.244384240 0.634661630 0.698849230 O5 O 0.320990300 0.843013610 0.718935470 C1 C 0.086824740 0.579608910 0.868756850 C2 C 0.056668220 0.426638180 0.781112800 C3 C 0.051243010 0.478382760 0.638810280 C4 C 0.113610150 0.530163190 0.574791170 C5 C 0.187747070 0.547506040 0.743234890 C6 C 0.140440060 0.688856220 0.800983310 C7 C 0.173068400 0.835244760 0.888429770 C8 C 0.194585220 0.740115470 1.013316370 C9 C 0.140036840 0.644044220 1.081986450 C10 C 0.106385330 0.493622160 0.999363800 C11 C 0.223837870 0.940754950 0.811883400 C12 C 0.267992760 0.804709290 0.742968970 C13 C 0.259580630 1.092950760 0.887975080 C14 C 0.051062850 0.408362680 1.072368700 C15 C 0.118876850 0.469580820 0.436085470 H1 H 0.137835250 0.942956300 0.913477230 H2 H 0.215297750 0.849263770 1.075268160 H3 H 0.231223720 0.633957500 0.994752510 H4 H 0.156173880 0.575467780 1.170086050 H5 H 0.106722670 0.755512690 1.110976470 H6 H 0.139087060 0.375367000 0.980801110 H7 H 0.052338670 0.692505250 0.887639370 H8 H 0.083102740 0.292473930 0.788623760 H9 H 0.010131050 0.395061090 0.816691280 H10 H 0.031866820 0.353579540 0.589012870 H11 H 0.019417080 0.598763240 0.623670770 H12 H 0.201824600 0.444132340 0.816287410 H13 H 0.199471130 1.013932630 0.733769450 H14 H 0.227396140 1.194820880 0.932263500 H15 H 0.290652810 1.172462620 0.825074300 H16 H 0.288050940 1.028300110 0.962812560 H17 H 0.029740150 0.287891810 1.021659220 H18 H 0.015277340 0.517822970 1.088341980 H19 H 0.065862280 0.355196240 1.165822570 H20 H 0.120842880 0.312564880 0.431270840 H21 H 0.161376320 0.528495480 0.395354380 H22 H 0.078957230 0.521070490 0.381871660 #END data_-91.317_art_1_2749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.028 _cell_length_b 6.5367 _cell_length_c 10.2797 _cell_angle_alpha 91.7154 _cell_angle_beta 55.3736 _cell_angle_gamma 97.674 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.737138590 0.518603150 0.052098370 O2 O 0.859169950 0.541783850 0.129248310 O3 O 0.600124660 0.834506520 0.119323030 O4 O 0.360366310 0.658449750 0.360897690 O5 O 0.118008840 0.447025180 0.571620100 C1 C 1.009754740 0.883687050 0.150607670 C2 C 1.055679470 0.978838350 -0.002332930 C3 C 1.005943160 0.830773950 -0.101907770 C4 C 0.753802220 0.715120280 -0.010316680 C5 C 0.577824070 0.792302240 0.259979930 C6 C 0.793228650 0.713174640 0.233629700 C7 C 0.737616290 0.623372890 0.390075390 C8 C 0.715754630 0.795415450 0.501120130 C9 C 0.937513140 0.954228200 0.419521310 C10 C 0.998903910 1.051640430 0.263555260 C11 C 0.526304840 0.451220180 0.460489770 C12 C 0.316925080 0.518448280 0.473785670 C13 C 0.454160100 0.346805960 0.616479440 C14 C 1.226877230 1.203390700 0.185615230 C15 C 0.655530210 0.673796650 -0.108675790 H1 H 0.888868540 0.549450520 0.358429050 H2 H 0.685570650 0.727380540 0.608217830 H3 H 0.563026310 0.871943230 0.540432240 H4 H 0.918491520 1.076681950 0.499488780 H5 H 1.084344890 0.878835290 0.395252990 H6 H 0.859024500 1.141094960 0.292475910 H7 H 1.155639000 0.800197270 0.117224830 H8 H 0.950310630 1.104021050 0.028893630 H9 H 1.238172570 1.049775140 -0.077736490 H10 H 1.036037350 0.921944300 -0.201025570 H11 H 1.125197710 0.715249500 -0.152116570 H12 H 0.554573330 0.938237940 0.318237720 H13 H 0.580629050 0.334139060 0.371832540 H14 H 0.603944080 0.291020330 0.603196750 H15 H 0.317996650 0.215804820 0.651425420 H16 H 0.384285130 0.452023450 0.712856070 H17 H 1.263948260 1.290412980 0.082820240 H18 H 1.375533570 1.121583970 0.146888100 H19 H 1.217122170 1.315276280 0.269751210 H20 H 0.629141540 0.820416330 -0.139990080 H21 H 0.487759420 0.574349770 -0.039441420 H22 H 0.775962570 0.599566330 -0.216428000 #END data_-91.294_art_4_2226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.3694 _cell_length_b 13.1713 _cell_length_c 7.0657 _cell_angle_alpha 90.0 _cell_angle_beta 63.6102 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.560504490 0.394568210 0.817112200 O2 O 0.627569910 0.459359700 0.924220460 O3 O 0.803114690 0.342931320 0.551591870 O4 O 0.797375280 0.505753850 0.442920520 O5 O 0.750383150 0.656123390 0.345397680 C1 C 0.884025350 0.416909460 0.901272450 C2 C 0.868714160 0.300889320 0.882223770 C3 C 0.709347030 0.262122330 0.896867310 C4 C 0.661872030 0.309809470 0.733200720 C5 C 0.849627720 0.442137660 0.565763440 C6 C 0.796989950 0.477485490 0.794700780 C7 C 0.817162480 0.593025650 0.802847620 C8 C 0.993922500 0.622378860 0.713479910 C9 C 1.074126370 0.566322270 0.830428970 C10 C 1.059843370 0.450224420 0.823961370 C11 C 0.722488320 0.646494230 0.700461560 C12 C 0.760290920 0.606285140 0.481226680 C13 C 0.731206690 0.762550460 0.700525190 C14 C 1.137681150 0.399227610 0.950219600 C15 C 0.572546490 0.239053600 0.653902330 H1 H 0.760457610 0.613490700 0.970901920 H2 H 1.003829820 0.704265990 0.729262630 H3 H 1.056495760 0.606125640 0.543652440 H4 H 1.200191890 0.587279980 0.763792210 H5 H 1.020129810 0.591301270 0.995943250 H6 H 1.126509140 0.426110070 0.658575200 H7 H 0.819435700 0.437628060 1.068810650 H8 H 0.963602350 0.275362370 0.731388830 H9 H 0.889359190 0.263364800 1.005761540 H10 H 0.719613260 0.180046070 0.870925910 H11 H 0.611691020 0.275052270 1.053737790 H12 H 0.979545740 0.442577790 0.482026180 H13 H 0.597937960 0.624132180 0.795533060 H14 H 0.696841890 0.790635370 0.860595510 H15 H 0.650776010 0.794843470 0.642933710 H16 H 0.850729350 0.790332370 0.597799750 H17 H 1.143613320 0.316805750 0.932150440 H18 H 1.071520330 0.416463090 1.118918750 H19 H 1.259488460 0.426889360 0.897349060 H20 H 0.653666380 0.179730160 0.557829420 H21 H 0.530123680 0.281544290 0.556443900 H22 H 0.471698380 0.204488420 0.786489360 #END data_-91.255_art_19_864 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.0949 _cell_length_b 9.6131 _cell_length_c 16.2432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.830708740 0.090865950 0.038664440 O2 O 0.970929470 0.078207000 0.019189440 O3 O 0.858163470 0.087979130 0.180137690 O4 O 0.898105130 -0.141333390 0.152164120 O5 O 0.904655340 -0.360833030 0.113022150 C1 C 1.129872940 0.170851300 0.114534020 C2 C 1.040708420 0.289191780 0.147497620 C3 C 0.903682480 0.304607940 0.107209400 C4 C 0.817775040 0.171749050 0.110925170 C5 C 0.958799630 -0.006951600 0.162588040 C6 C 1.048698220 0.039317340 0.091162890 C7 C 1.136081530 -0.082067250 0.061969040 C8 C 1.245179150 -0.114913860 0.125014470 C9 C 1.328771170 0.014504400 0.142936040 C10 C 1.246335060 0.138485530 0.173763940 C11 C 1.046901160 -0.205517440 0.037515970 C12 C 0.947480400 -0.245415820 0.103917640 C13 C 1.122032840 -0.333358580 0.006257170 C14 C 1.335548330 0.265687460 0.187653640 C15 C 0.670363070 0.198098090 0.119869240 H1 H 1.185107190 -0.045842980 0.005615720 H2 H 1.308541750 -0.197640050 0.101014120 H3 H 1.202254220 -0.155341410 0.182280260 H4 H 1.405212140 -0.010176760 0.188463350 H5 H 1.381308700 0.045185860 0.086591220 H6 H 1.203998020 0.109604890 0.233705440 H7 H 1.172809490 0.204884840 0.055796710 H8 H 1.025919800 0.274102820 0.213622850 H9 H 1.093104960 0.387932550 0.140494520 H10 H 0.850702410 0.387559010 0.139431260 H11 H 0.911809910 0.335744620 0.042732360 H12 H 1.017917510 -0.015121440 0.218650100 H13 H 0.984327630 -0.166887390 -0.012726560 H14 H 1.188731020 -0.304252920 -0.043921370 H15 H 1.052521580 -0.411097010 -0.016456800 H16 H 1.180337010 -0.382368760 0.054882790 H17 H 1.282820030 0.351434080 0.217103720 H18 H 1.375788610 0.303770360 0.129225440 H19 H 1.419265620 0.238436240 0.227213920 H20 H 0.651254310 0.241056290 0.180895760 H21 H 0.616766750 0.100198190 0.113635070 H22 H 0.636474460 0.271349610 0.073067430 #END data_-91.226_art_5_5228 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 18.7942 _cell_length_b 6.4257 _cell_length_c 12.8157 _cell_angle_alpha 90.0 _cell_angle_beta 98.7162 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.577418710 0.683028850 0.548832340 O2 O 0.568230290 0.486442290 0.601617740 O3 O 0.631504390 0.855591310 0.698662050 O4 O 0.515627410 0.846331940 0.732892370 O5 O 0.398988780 0.858552890 0.738158320 C1 C 0.652720140 0.396475320 0.754830130 C2 C 0.717620270 0.512610770 0.721118080 C3 C 0.705116200 0.617535140 0.612061280 C4 C 0.642406580 0.775448620 0.597203230 C5 C 0.583745830 0.739474000 0.748603450 C6 C 0.580311830 0.508770640 0.716075060 C7 C 0.515402560 0.401371710 0.753074870 C8 C 0.527776190 0.370016910 0.873333430 C9 C 0.597173010 0.247575520 0.908433410 C10 C 0.664064310 0.350339080 0.874974430 C11 C 0.446083610 0.519120000 0.707873000 C12 C 0.450246360 0.752024810 0.729732900 C13 C 0.377018550 0.426086580 0.738010470 C14 C 0.731046020 0.215897520 0.909378870 C15 C 0.653660100 0.960798250 0.528294040 H1 H 0.511907630 0.246435180 0.716653420 H2 H 0.482069090 0.286171380 0.896490690 H3 H 0.529857810 0.520238180 0.914399110 H4 H 0.605592770 0.228156710 0.994294020 H5 H 0.591217570 0.090271710 0.874752870 H6 H 0.672547660 0.499663720 0.916814940 H7 H 0.647107620 0.246349860 0.713511510 H8 H 0.735706170 0.632125350 0.779998280 H9 H 0.762246500 0.403199150 0.722440450 H10 H 0.754411260 0.700444670 0.601876200 H11 H 0.694904490 0.502982510 0.548580960 H12 H 0.603365480 0.750891000 0.833047090 H13 H 0.442723500 0.509707670 0.621814050 H14 H 0.373136350 0.260840920 0.717518960 H15 H 0.330144440 0.506066600 0.695937070 H16 H 0.374816200 0.442058540 0.822283570 H17 H 0.780574430 0.293490990 0.896153860 H18 H 0.727348820 0.068120200 0.866295950 H19 H 0.736189360 0.179754410 0.993567380 H20 H 0.696550960 1.057841120 0.569678520 H21 H 0.604278680 1.052176330 0.513525120 H22 H 0.668531470 0.908875830 0.453445860 #END data_-91.186_art_4_1608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.812 _cell_length_b 12.9204 _cell_length_c 6.4288 _cell_angle_alpha 90.0 _cell_angle_beta 76.6963 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.186182110 0.915421710 0.382303360 O2 O 0.142660610 0.963604880 0.591765420 O3 O 0.229411740 1.069024420 0.193265610 O4 O -0.010013880 1.072121580 0.278319000 O5 O -0.238153010 1.047712370 0.338822670 C1 C 0.239277520 1.129211640 0.648081690 C2 C 0.381342380 1.113311650 0.487248240 C3 C 0.405535830 1.007214910 0.376615450 C4 C 0.292827430 0.976784560 0.254990730 C5 C 0.113607450 1.104481480 0.345403860 C6 C 0.117313900 1.074094930 0.575451110 C7 C -0.026043230 1.093042650 0.727903140 C8 C -0.054149520 1.209300280 0.766032150 C9 C 0.063387430 1.260271600 0.850285340 C10 C 0.208994640 1.245170110 0.701684790 C11 C -0.139167860 1.032619320 0.647117210 C12 C -0.136849920 1.053153780 0.413140360 C13 C -0.287411460 1.044009490 0.786892270 C14 C 0.321962030 1.294935370 0.799405910 C15 C 0.347094810 0.914019450 0.053625940 H1 H -0.019603820 1.058639880 0.881403410 H2 H -0.153982270 1.219957650 0.881297230 H3 H -0.065394470 1.247733490 0.618695160 H4 H 0.042563140 1.343158100 0.874783260 H5 H 0.063844930 1.227837060 1.008011640 H6 H 0.209811140 1.285943760 0.551380310 H7 H 0.243788870 1.089653250 0.797476730 H8 H 0.392994760 1.172644730 0.362976870 H9 H 0.465565030 1.126260180 0.569723020 H10 H 0.506742110 1.009653160 0.261611720 H11 H 0.411196400 0.945514840 0.490484050 H12 H 0.115579400 1.188710690 0.331824360 H13 H -0.108901090 0.950947920 0.648432100 H14 H -0.288718490 1.024525470 0.952881450 H15 H -0.358964190 0.992335460 0.730538240 H16 H -0.327590970 1.122575650 0.782216020 H17 H 0.424842140 1.294599650 0.689237810 H18 H 0.330979290 1.254189630 0.945047380 H19 H 0.295244200 1.375503110 0.842534950 H20 H 0.413981280 0.963244960 -0.065491240 H21 H 0.259144240 0.887322090 -0.009385870 H22 H 0.407225320 0.847655230 0.087703150 #END data_-91.181_art_19_2724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.7975 _cell_length_b 15.7844 _cell_length_c 9.978 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.085292940 -0.005424610 0.689475190 O2 O 0.945606130 -0.034088180 0.669220590 O3 O 1.116760250 -0.075102020 0.891255730 O4 O 0.976072410 0.031662820 0.961300870 O5 O 0.864996740 0.149080980 1.010567590 C1 C 0.878451850 -0.168289130 0.761408190 C2 C 1.020486520 -0.210477470 0.750853430 C3 C 1.134146740 -0.157649000 0.685269910 C4 C 1.159204450 -0.071032760 0.753054450 C5 C 0.980144050 -0.054153760 0.912567760 C6 C 0.888777570 -0.071766670 0.790281560 C7 C 0.748643930 -0.029280930 0.807604130 C8 C 0.662355630 -0.075466890 0.913437430 C9 C 0.646774010 -0.169339010 0.877883920 C10 C 0.784159280 -0.215278460 0.861680740 C11 C 0.769047840 0.066423510 0.831022710 C12 C 0.869565150 0.086225560 0.943080220 C13 C 0.636514350 0.116598060 0.848389440 C14 C 0.760962940 -0.308066750 0.821529750 C15 C 1.306677930 -0.041867320 0.751821920 H1 H 0.696223160 -0.036303710 0.711058300 H2 H 0.561745490 -0.045869440 0.919471030 H3 H 0.707927890 -0.068770170 1.013332110 H4 H 0.586186440 -0.201523140 0.954746800 H5 H 0.588930930 -0.174867830 0.784022860 H6 H 0.834982970 -0.215318350 0.959864530 H7 H 0.829671290 -0.171363790 0.662478300 H8 H 1.054550970 -0.228149530 0.851463550 H9 H 1.010481920 -0.269450000 0.694371520 H10 H 1.228809750 -0.194183390 0.690854810 H11 H 1.113293590 -0.146121560 0.579285140 H12 H 0.946192770 -0.093346170 0.996311510 H13 H 0.820870520 0.089934170 0.740967740 H14 H 0.567745450 0.104715960 0.764131250 H15 H 0.658452060 0.184210650 0.852665820 H16 H 0.583669340 0.099946220 0.941064090 H17 H 0.855410230 -0.344753430 0.821863380 H18 H 0.716389700 -0.312332070 0.721083390 H19 H 0.690336460 -0.338656110 0.891240770 H20 H 1.366181350 -0.082961230 0.817521380 H21 H 1.312733920 0.022937720 0.789164200 H22 H 1.348072750 -0.044816740 0.650397880 #END data_-91.119_art_19_1356 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 17.0767 _cell_length_b 13.0689 _cell_length_c 6.6549 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.338927410 0.184597930 0.237587700 O2 O 0.384954550 0.271813310 0.170114640 O3 O 0.381188900 0.074229440 -0.011913180 O4 O 0.299920840 0.176175500 -0.197620390 O5 O 0.206744630 0.269499550 -0.335481710 C1 C 0.506424380 0.240372740 -0.000855390 C2 C 0.525486790 0.138790930 0.107780040 C3 C 0.468070810 0.104865280 0.272779540 C4 C 0.382397790 0.094413920 0.201049950 C5 C 0.379466350 0.161797230 -0.131710070 C6 C 0.416919600 0.255622210 -0.030369560 C7 C 0.396815630 0.353819060 -0.146748810 C8 C 0.441518660 0.358875460 -0.346901020 C9 C 0.529890830 0.350101690 -0.311951740 C10 C 0.553355460 0.252170040 -0.198986520 C11 C 0.307088320 0.364142640 -0.162230900 C12 C 0.267228530 0.268564370 -0.243730320 C13 C 0.279107120 0.459949610 -0.273397030 C14 C 0.642149640 0.250181510 -0.162999000 C15 C 0.336513740 0.009530450 0.302429250 H1 H 0.417583710 0.417467370 -0.053343790 H2 H 0.428381460 0.431219010 -0.421934290 H3 H 0.421714000 0.298405890 -0.449382790 H4 H 0.560865150 0.352880210 -0.455887760 H5 H 0.549860050 0.416827980 -0.225740280 H6 H 0.538963330 0.186694630 -0.295800650 H7 H 0.523367700 0.303766200 0.098260580 H8 H 0.528874260 0.077521530 -0.003910530 H9 H 0.583650880 0.144819470 0.175139780 H10 H 0.487297750 0.030200160 0.328169530 H11 H 0.468769020 0.157427560 0.400387210 H12 H 0.412532430 0.142862380 -0.267072920 H13 H 0.286033410 0.368571400 -0.006773400 H14 H 0.305477300 0.528419190 -0.207473710 H15 H 0.215636040 0.466502290 -0.262913870 H16 H 0.293996810 0.457543950 -0.432889610 H17 H 0.661943910 0.177358770 -0.100752430 H18 H 0.659697360 0.310987180 -0.059058000 H19 H 0.673616310 0.262323790 -0.304107720 H20 H 0.359964420 -0.064089710 0.253903590 H21 H 0.275162980 0.014336790 0.258071270 H22 H 0.341291540 0.015816920 0.465478990 #END data_-91.093_art_19_3365 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 11.2788 _cell_length_b 9.9875 _cell_length_c 14.1178 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.516256160 0.776786150 0.350708700 O2 O 0.536629380 0.755546130 0.451400030 O3 O 0.334348690 0.881045760 0.368701940 O4 O 0.280249050 0.665452580 0.401896090 O5 O 0.244172410 0.448890140 0.411172410 C1 C 0.451598380 0.910747840 0.562125790 C2 C 0.455614740 1.033849430 0.495778000 C3 C 0.512735820 1.012797630 0.398029650 C4 C 0.455576560 0.899574800 0.339082920 C5 C 0.319849750 0.789815180 0.442625160 C6 C 0.429602310 0.778518310 0.506859230 C7 C 0.419566420 0.655586500 0.571946300 C8 C 0.326423660 0.677962910 0.649790120 C9 C 0.354563920 0.804377440 0.706889070 C10 C 0.363545420 0.930896450 0.645269680 C11 C 0.402100470 0.529213570 0.510818620 C12 C 0.301239830 0.541908290 0.439718640 C13 C 0.392131960 0.398859310 0.567294980 C14 C 0.395988120 1.052566210 0.706476050 C15 C 0.454015790 0.924409470 0.233119570 H1 H 0.505979790 0.645784980 0.606976370 H2 H 0.324842810 0.591222510 0.696919650 H3 H 0.237213610 0.685038520 0.619188690 H4 H 0.286917560 0.819645810 0.761446810 H5 H 0.438802400 0.789952660 0.744533370 H6 H 0.275447850 0.949853680 0.614839390 H7 H 0.540180500 0.897110460 0.592873310 H8 H 0.365111180 1.070029590 0.484704660 H9 H 0.503481740 1.114482380 0.531454020 H10 H 0.503927280 1.106192340 0.358218830 H11 H 0.607408750 0.991358980 0.404020500 H12 H 0.245160240 0.826558210 0.484365410 H13 H 0.481292610 0.522738060 0.465966260 H14 H 0.467913800 0.388124260 0.615016700 H15 H 0.390443360 0.313408470 0.519345090 H16 H 0.310919950 0.395133320 0.609310340 H17 H 0.391820910 1.146280720 0.666825600 H18 H 0.485755630 1.042538580 0.735216590 H19 H 0.334984570 1.061387960 0.766353840 H20 H 0.392795970 1.006217050 0.217927300 H21 H 0.423397700 0.834549180 0.196727780 H22 H 0.542486380 0.950925690 0.208077310 #END data_-91.092_art_19_1204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.5942 _cell_length_b 14.6244 _cell_length_c 18.6864 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.604650240 0.891472860 0.035488400 O2 O 0.618153210 0.972376050 0.080676080 O3 O 0.191322560 0.884911240 0.032760540 O4 O 0.255581660 0.835688920 0.147300090 O5 O 0.361993420 0.771903270 0.249350250 C1 C 0.299076830 1.081973710 0.075061910 C2 C 0.233423670 1.064367230 -0.004130560 C3 C 0.390115260 0.995419640 -0.044836140 C4 C 0.403000720 0.899949140 -0.009647700 C5 C 0.209798550 0.914729370 0.103458980 C6 C 0.388117130 0.993871910 0.113138930 C7 C 0.443460110 1.008835910 0.192890230 C8 C 0.229693810 1.052084560 0.231894770 C9 C 0.155495620 1.141728340 0.195849980 C10 C 0.094034570 1.130283710 0.116158850 C11 C 0.538134340 0.918920270 0.225308320 C12 C 0.377160470 0.837104660 0.210635200 C13 C 0.602954280 0.924856100 0.304761890 C14 C 0.029657180 1.223095850 0.082944650 C15 C 0.422034800 0.821037800 -0.061989210 H1 H 0.590713090 1.058349460 0.194714440 H2 H 0.278019550 1.065143760 0.287611620 H3 H 0.077928510 1.004596180 0.233510060 H4 H 0.001813600 1.171264740 0.223806940 H5 H 0.301578100 1.191439300 0.201077680 H6 H -0.065373610 1.086602710 0.112608620 H7 H 0.454944180 1.127549800 0.076397560 H8 H 0.048283100 1.040506880 -0.006814720 H9 H 0.239424040 1.129261710 -0.033043280 H10 H 0.315141580 0.987259720 -0.098503220 H11 H 0.572804010 1.020506750 -0.051190630 H12 H 0.031426450 0.938038640 0.118562860 H13 H 0.701392990 0.902910930 0.195321090 H14 H 0.727109990 0.981391190 0.314026480 H15 H 0.687520460 0.861531540 0.322148200 H16 H 0.445430500 0.935129930 0.338314790 H17 H -0.037409190 1.216445900 0.028333350 H18 H 0.185516060 1.268402840 0.081732930 H19 H -0.109165700 1.256948360 0.114493930 H20 H 0.253763420 0.814896970 -0.091112160 H21 H 0.454307480 0.757750960 -0.032702620 H22 H 0.567423910 0.832921940 -0.099795490 #END data_-91.091_art_4_4299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.5579 _cell_length_b 9.0783 _cell_length_c 16.2675 _cell_angle_alpha 90.0 _cell_angle_beta 32.8921 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.092742490 0.656725610 0.369026860 O2 O 0.985593860 0.782091740 0.465960220 O3 O 0.904392920 0.713217630 0.336880300 O4 O 0.549043780 0.630911680 0.581420490 O5 O 0.247909240 0.518659170 0.802186190 C1 C 0.895563990 1.003772640 0.435147380 C2 C 1.111382860 0.983851320 0.264096420 C3 C 1.288897950 0.849740290 0.187580340 C4 C 1.145571260 0.700683530 0.261298900 C5 C 0.698258270 0.759403230 0.487198800 C6 C 0.781673910 0.853976310 0.519884520 C7 C 0.558195910 0.871479270 0.691422860 C8 C 0.349367690 0.974804580 0.760413120 C9 C 0.464332310 1.124680080 0.680916710 C10 C 0.686092710 1.113638160 0.509157850 C11 C 0.464374080 0.717726960 0.764588010 C12 C 0.404077140 0.615996510 0.722466840 C13 C 0.242834550 0.719654690 0.935994260 C14 C 0.797838860 1.266964030 0.436282090 C15 C 1.291701880 0.572868580 0.151407180 H1 H 0.640729690 0.924708910 0.705239670 H2 H 0.198789050 0.989519830 0.880902270 H3 H 0.254479450 0.925589310 0.753571660 H4 H 0.313871520 1.196541310 0.730319140 H5 H 0.535496380 1.178541850 0.701823800 H6 H 0.605607750 1.071368960 0.491005040 H7 H 0.982200800 1.049470890 0.448437110 H8 H 1.023643190 0.976581020 0.246366850 H9 H 1.231739930 1.082585160 0.204417990 H10 H 1.422257760 0.847028240 0.069766770 H11 H 1.404889050 0.858951960 0.186147190 H12 H 0.574922060 0.825062300 0.507904670 H13 H 0.631048930 0.665260790 0.711686530 H14 H 0.293382200 0.787827750 0.964082680 H15 H 0.202608730 0.608263040 0.977203540 H16 H 0.065237290 0.762422420 0.996695440 H17 H 0.938524470 1.265283090 0.317003360 H18 H 0.892522380 1.312143510 0.444207210 H19 H 0.644534600 1.343275650 0.494243000 H20 H 1.303355950 0.589354480 0.079327330 H21 H 1.188782220 0.470462870 0.214329620 H22 H 1.485732370 0.566330120 0.081250010 #END data_-91.062_art_19_1289 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 11.2801 _cell_length_b 11.1317 _cell_length_c 12.4547 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.947276350 0.859036470 0.825232180 O2 O 0.898470670 0.886568060 0.719883890 O3 O 0.799119480 0.725907360 0.874011900 O4 O 0.697026410 0.902511550 0.889540610 O5 O 0.624912670 1.083220520 0.920922760 C1 C 0.783224660 0.735764930 0.629823630 C2 C 0.848188330 0.626602230 0.679151270 C3 C 0.953869270 0.654375280 0.753043780 C4 C 0.923344930 0.737147770 0.848701300 C5 C 0.725826930 0.805118420 0.818087840 C6 C 0.777080860 0.843569940 0.708881400 C7 C 0.707826070 0.951110280 0.663370750 C8 C 0.584197820 0.912844310 0.624437230 C9 C 0.593450780 0.811637600 0.541596690 C10 C 0.660249560 0.700864760 0.583739530 C11 C 0.710131560 1.054633900 0.745562670 C12 C 0.670912180 1.016777350 0.857522930 C13 C 0.645058440 1.168303520 0.709344200 C14 C 0.669813610 0.604982960 0.495550620 C15 C 0.991966870 0.710705120 0.950703350 H1 H 0.757689860 0.981527720 0.592775900 H2 H 0.539246040 0.990073880 0.588767950 H3 H 0.528761300 0.884327970 0.692198060 H4 H 0.504730320 0.784620950 0.515378220 H5 H 0.639082970 0.845681850 0.469902090 H6 H 0.607612140 0.662257510 0.649483860 H7 H 0.836954340 0.769860940 0.562945710 H8 H 0.784328150 0.573215350 0.724917470 H9 H 0.879913080 0.569083230 0.614136560 H10 H 0.986565730 0.569194420 0.785232770 H11 H 1.026856620 0.695680380 0.708778590 H12 H 0.642647610 0.757177860 0.805037730 H13 H 0.804060560 1.077114800 0.756244700 H14 H 0.677869790 1.197553120 0.630964390 H15 H 0.659308410 1.240418840 0.767059890 H16 H 0.549495180 1.154123000 0.703497850 H17 H 0.706397530 0.520626150 0.525542770 H18 H 0.726391400 0.636127540 0.429718970 H19 H 0.582353510 0.585378550 0.461977760 H20 H 0.963024970 0.624275750 0.982631600 H21 H 0.973784120 0.780314560 1.010042980 H22 H 1.086900460 0.707434580 0.934104900 #END data_-91.057_art_19_457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.5076 _cell_length_b 26.1841 _cell_length_c 8.8072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.642711480 0.702881120 0.870698720 O2 O 0.839294700 0.680023570 0.830747460 O3 O 0.446379750 0.632373640 0.806715840 O4 O 0.529010250 0.660615210 0.568749070 O5 O 0.590661890 0.700749050 0.353443650 C1 C 0.876913560 0.589072160 0.851905750 C2 C 0.723344830 0.582249510 0.984340170 C3 C 0.627239470 0.631233550 1.049311080 C4 C 0.514092010 0.664270450 0.930416770 C5 C 0.589585770 0.626932120 0.689961080 C6 C 0.813189930 0.633167170 0.743627810 C7 C 0.958432340 0.639026840 0.607010060 C8 C 0.984023790 0.588179960 0.521964170 C9 C 1.059320300 0.546223090 0.629537970 C10 C 0.917391860 0.538170260 0.767026760 C11 C 0.887344120 0.684623860 0.509524980 C12 C 0.660881030 0.682227710 0.466748210 C13 C 1.021175640 0.695016400 0.369962510 C14 C 1.005750680 0.496961580 0.872465530 C15 C 0.326615950 0.692125350 0.990428790 H1 H 1.108965850 0.649145840 0.654406330 H2 H 1.094142190 0.593141090 0.429500820 H3 H 0.839043640 0.576663440 0.468348650 H4 H 1.074992870 0.510162140 0.567693300 H5 H 1.213752760 0.556112390 0.670297930 H6 H 0.769273490 0.524041980 0.724273310 H7 H 1.024013390 0.601950730 0.899420300 H8 H 0.598363760 0.557307170 0.946860370 H9 H 0.800764880 0.562327690 1.077124820 H10 H 0.516108700 0.620058550 1.136320170 H11 H 0.742371010 0.655252610 1.104506740 H12 H 0.568471240 0.588372020 0.645509110 H13 H 0.896268050 0.718039200 0.584328100 H14 H 1.182303830 0.698930800 0.403257960 H15 H 0.972458840 0.730207930 0.314640900 H16 H 1.009379350 0.664473180 0.286005680 H17 H 0.899515970 0.486683660 0.963389480 H18 H 1.149338160 0.509895390 0.924739230 H19 H 1.039553210 0.462176820 0.808455560 H20 H 0.207243110 0.664206910 1.016445690 H21 H 0.269207790 0.718259170 0.903891350 H22 H 0.365339750 0.713440020 1.092985360 #END data_-91.050_art_146_10213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x _cell_length_a 14.434 _cell_length_b 14.4552 _cell_length_c 14.4757 _cell_angle_alpha 117.7242 _cell_angle_beta 117.8036 _cell_angle_gamma 117.8794 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.745386550 0.604440570 0.775133000 O2 O 0.959573350 0.747992670 0.956899380 O3 O 0.577126160 0.361689420 0.698946410 O4 O 0.627423400 0.276414220 0.575702080 O5 O 0.650874330 0.191446610 0.427085120 C1 C 1.052994780 0.771655510 1.163999600 C2 C 0.908116680 0.724106290 1.126560740 C3 C 0.785182510 0.696556490 0.997024870 C4 C 0.638960540 0.519288910 0.772212780 C5 C 0.719603680 0.407499330 0.759030630 C6 C 0.952560560 0.649754270 0.967085000 C7 C 1.089011000 0.686536060 0.996783980 C8 C 1.138168050 0.635494250 1.058646230 C9 C 1.249327800 0.767981520 1.261000470 C10 C 1.117658990 0.734206120 1.238525930 C11 C 0.980928160 0.566001050 0.797443260 C12 C 0.743657520 0.329915500 0.586605800 C13 C 1.102665920 0.591627620 0.807708800 C14 C 1.241780430 0.877231100 1.449205080 C15 C 0.432956820 0.399548030 0.601073320 H1 H 1.243321460 0.859232680 1.132952790 H2 H 1.242216380 0.671374770 1.086859090 H3 H 0.989933130 0.463048690 0.925925450 H4 H 1.281494330 0.728457690 1.301887750 H5 H 1.407285950 0.939461280 1.396890610 H6 H 0.968551750 0.565858130 1.114331420 H7 H 1.202151190 0.942093800 1.292418330 H8 H 0.789724810 0.577432220 1.044263330 H9 H 1.007535810 0.854220680 1.282391210 H10 H 0.683239850 0.654174320 0.975849060 H11 H 0.895306570 0.846556940 1.083287630 H12 H 0.716410470 0.346224350 0.783957560 H13 H 0.976883840 0.636225450 0.789616950 H14 H 1.270435220 0.762237750 0.955464250 H15 H 1.027239500 0.518234380 0.670877960 H16 H 1.101326800 0.513137990 0.802527300 H17 H 1.144719210 0.842300050 1.432854800 H18 H 1.387640400 1.047862480 1.577420090 H19 H 1.291863990 0.852962980 1.501696600 H20 H 0.327229710 0.301960950 0.566649370 H21 H 0.351230380 0.293711340 0.454591670 H22 H 0.469104170 0.512997890 0.656426850 #END data_-91.033_art_19_2258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.7056 _cell_length_b 9.7487 _cell_length_c 14.9205 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.707404130 7.673805140 0.044459660 O2 O 0.799411590 7.650995210 0.114717680 O3 O 0.539054040 7.699547640 0.140351110 O4 O 0.567541450 7.467758990 0.151851180 O5 O 0.595186180 7.244715830 0.137560060 C1 C 0.765676180 7.754433560 0.258758050 C2 C 0.693717710 7.881052860 0.223680360 C3 C 0.680235870 7.893822490 0.121434710 C4 C 0.617905550 7.768654000 0.076340630 C5 C 0.599597470 7.598533870 0.190339550 C6 C 0.740550440 7.624639550 0.201062850 C7 C 0.806447020 7.495920120 0.237298310 C8 C 0.775052840 7.472173300 0.336590050 C9 C 0.808100130 7.598642500 0.392640700 C10 C 0.742830070 7.730020020 0.360140010 C11 C 0.779745290 7.374159630 0.174215910 C12 C 0.641328960 7.353651440 0.155032550 C13 C 0.841545840 7.239249300 0.202323030 C14 C 0.783534620 7.853219950 0.417200930 C15 C 0.537495270 7.802948660 -0.004278710 H1 H 0.906921040 7.517232080 0.233106360 H2 H 0.827087180 7.383411530 0.361166530 H3 H 0.675896590 7.446670340 0.344900960 H4 H 0.784171980 7.580660360 0.463006900 H5 H 0.909629000 7.614380950 0.390585320 H6 H 0.641884430 7.716338150 0.370090150 H7 H 0.865975030 7.773377600 0.249740010 H8 H 0.599921360 7.880906440 0.252791780 H9 H 0.739886140 7.973701970 0.248179760 H10 H 0.622757900 7.984066880 0.107501590 H11 H 0.770546390 7.910299430 0.089109420 H12 H 0.555631790 7.599689220 0.256345220 H13 H 0.818133010 7.404153000 0.108940910 H14 H 0.941901600 7.254106990 0.211965820 H15 H 0.827587990 7.161637150 0.150747080 H16 H 0.801927650 7.198964480 0.264408280 H17 H 0.730062210 7.945600920 0.401794900 H18 H 0.882594640 7.876308090 0.406724740 H19 H 0.770512640 7.831140380 0.488446470 H20 H 0.454936760 7.858648600 0.018382930 H21 H 0.507814860 7.708386800 -0.036969750 H22 H 0.589549070 7.866203710 -0.051670540 #END data_-91.006_art_18_5842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 16.8882 _cell_length_b 14.1913 _cell_length_c 6.5133 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.919105430 0.555273410 0.098457800 O2 O 0.886939290 0.523196230 0.293644360 O3 O 0.821412160 0.487615520 -0.102564650 O4 O 0.889754460 0.354924800 -0.011686180 O5 O 0.973803230 0.240529700 0.058788350 C1 C 0.746475950 0.500468070 0.322324270 C2 C 0.722997500 0.577190960 0.165125430 C3 C 0.790938450 0.635293570 0.072086890 C4 C 0.855305300 0.575550450 -0.034994150 C5 C 0.824682520 0.415515370 0.042776150 C6 C 0.825912010 0.451796320 0.265364280 C7 C 0.848480430 0.372110290 0.414260150 C8 C 0.780658030 0.300696640 0.437190900 C9 C 0.704421260 0.349849290 0.505922600 C10 C 0.678401430 0.429219920 0.360113290 C11 C 0.929067740 0.330530350 0.349822580 C12 C 0.932472200 0.302345260 0.124469530 C13 C 0.958942650 0.250775980 0.487811240 C14 C 0.603402790 0.477447840 0.442010750 C15 C 0.892721240 0.621808360 -0.221110250 H1 H 0.857025200 0.405695260 0.564382650 H2 H 0.797320360 0.247224570 0.549858190 H3 H 0.770630990 0.262823410 0.292636140 H4 H 0.656515900 0.298260580 0.519748420 H5 H 0.713315270 0.379342920 0.660078290 H6 H 0.663245460 0.396886830 0.211921150 H7 H 0.759221330 0.535190330 0.469268930 H8 H 0.690646060 0.543935380 0.038916650 H9 H 0.681750080 0.626056320 0.238365310 H10 H 0.765481400 0.683008870 -0.042031940 H11 H 0.820025130 0.678870000 0.187945560 H12 H 0.771433730 0.373276230 0.019212190 H13 H 0.971280290 0.389077020 0.360004010 H14 H 0.959549110 0.273432580 0.648284010 H15 H 1.018867200 0.230795620 0.443737690 H16 H 0.922124400 0.187792630 0.475247140 H17 H 0.578820400 0.527917790 0.332769540 H18 H 0.615739120 0.515056950 0.585337660 H19 H 0.557487340 0.425152990 0.474112730 H20 H 0.848759830 0.625911760 -0.343527770 H21 H 0.942480740 0.579289470 -0.273943270 H22 H 0.913228000 0.692594150 -0.182953740 #END data_-90.873_art_4_827 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.4208 _cell_length_b 9.0185 _cell_length_c 10.1638 _cell_angle_alpha 90.0 _cell_angle_beta 97.1125 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.698286950 0.788923900 0.746456470 O2 O 0.622927730 0.675803480 0.657515440 O3 O 0.626264520 0.684323030 0.938440820 O4 O 0.382999970 0.775152190 0.849306120 O5 O 0.170810910 0.898589110 0.759512010 C1 C 0.600860860 0.428496700 0.740897390 C2 C 0.753397200 0.434826440 0.842500180 C3 C 0.853362350 0.577627460 0.844320030 C4 C 0.759099840 0.720317930 0.867361110 C5 C 0.485880600 0.647118100 0.857488790 C6 C 0.516186660 0.581548410 0.723078010 C7 C 0.359955280 0.576217910 0.627236290 C8 C 0.247230640 0.454957480 0.667565780 C9 C 0.330668360 0.303792080 0.676214860 C10 C 0.486441470 0.302323970 0.772689250 C11 C 0.287961790 0.733379030 0.612358340 C12 C 0.270886200 0.807547770 0.744428460 C13 C 0.132063000 0.743770580 0.517803190 C14 C 0.566384600 0.149308310 0.772847480 C15 C 0.856157510 0.839426350 0.946059640 H1 H 0.394520720 0.544988460 0.530380620 H2 H 0.140458760 0.450117580 0.594725400 H3 H 0.204966610 0.482048970 0.762579610 H4 H 0.249453820 0.218873460 0.706191340 H5 H 0.357813750 0.272000800 0.577118480 H6 H 0.454632660 0.321704140 0.872922710 H7 H 0.637163010 0.405356010 0.642865750 H8 H 0.719495870 0.418333200 0.941960480 H9 H 0.830832670 0.341838580 0.824086960 H10 H 0.951960270 0.568026060 0.924668530 H11 H 0.906340140 0.591535170 0.752280830 H12 H 0.426065040 0.564246020 0.912256250 H13 H 0.378343550 0.801269080 0.571684080 H14 H 0.148111750 0.696074000 0.421408530 H15 H 0.096260720 0.859315440 0.503515730 H16 H 0.033842740 0.685842610 0.556498600 H17 H 0.668797180 0.139683580 0.849483620 H18 H 0.608049410 0.126520170 0.676962450 H19 H 0.481244550 0.062274210 0.790796340 H20 H 0.885708380 0.801485620 1.048083220 H21 H 0.785360110 0.940649460 0.946011940 H22 H 0.966231330 0.861768030 0.903082850 #END data_-90.800_art_19_1206 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.4742 _cell_length_b 6.8071 _cell_length_c 15.6171 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.720870740 0.280393100 0.682713780 O2 O 0.740192550 0.097806550 0.727791950 O3 O 0.750307550 0.483842960 0.798305740 O4 O 0.611476100 0.356082340 0.840493300 O5 O 0.469451880 0.246940360 0.858959920 C1 C 0.849557310 0.102618640 0.843392080 C2 C 0.909515440 0.271583650 0.807451920 C3 C 0.881949640 0.352841590 0.719224630 C4 C 0.781217930 0.426991000 0.714116600 C5 C 0.710162160 0.332153460 0.845460140 C6 C 0.745854270 0.127380310 0.820042780 C7 C 0.684286120 -0.034015580 0.858647310 C8 C 0.698964590 -0.051248050 0.955808290 C9 C 0.800909050 -0.087905580 0.976564800 C10 C 0.865464950 0.071394440 0.940637400 C11 C 0.583665550 -0.001176490 0.829619270 C12 C 0.548956190 0.206492500 0.846196990 C13 C 0.515035370 -0.154122820 0.863054470 C14 C 0.966541750 0.021769130 0.961160610 C15 C 0.766957550 0.602196270 0.655613330 H1 H 0.707481750 -0.172456140 0.829776760 H2 H 0.657105740 -0.172031270 0.980647650 H3 H 0.674652430 0.081518530 0.988673710 H4 H 0.810398850 -0.098037310 1.045974370 H5 H 0.821427910 -0.231000540 0.950248380 H6 H 0.848937930 0.209931560 0.973361940 H7 H 0.869634070 -0.033683300 0.810748720 H8 H 0.908690950 0.393533750 0.853078630 H9 H 0.981118890 0.221603040 0.803494860 H10 H 0.927684980 0.476219920 0.704583000 H11 H 0.891589160 0.243412530 0.668852060 H12 H 0.728008200 0.360536630 0.912235520 H13 H 0.585040580 -0.011081260 0.759534220 H14 H 0.538770870 -0.302313860 0.847322810 H15 H 0.447448350 -0.131365440 0.833993500 H16 H 0.505984340 -0.144149640 0.932329530 H17 H 1.013576050 0.140797090 0.944018230 H18 H 0.988601710 -0.110475010 0.926829900 H19 H 0.974960820 -0.006329070 1.029658230 H20 H 0.800370690 0.730302720 0.683963260 H21 H 0.693254060 0.631790460 0.649193580 H22 H 0.796745740 0.573567160 0.592648620 #END data_-90.727_art_4_3978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.1593 _cell_length_b 11.4934 _cell_length_c 7.714 _cell_angle_alpha 90.0 _cell_angle_beta 61.0157 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.148385580 -0.127032320 0.081459660 O2 O -0.056067240 -0.140510140 0.177101480 O3 O -0.136893490 -0.320456030 -0.008443760 O4 O 0.101923830 -0.264113930 -0.232412810 O5 O 0.313145980 -0.184725670 -0.459322730 C1 C -0.057285220 -0.324588160 0.325108590 C2 C -0.220298050 -0.358063110 0.379883710 C3 C -0.310522040 -0.267388040 0.334191020 C4 C -0.234957990 -0.229198340 0.114806400 C5 C 0.009955770 -0.313751040 -0.039037990 C6 C 0.021020460 -0.252375410 0.130704930 C7 C 0.185694100 -0.222919790 0.068288850 C8 C 0.275316660 -0.332992080 0.057197910 C9 C 0.200625240 -0.398461650 0.254804650 C10 C 0.036246560 -0.431855970 0.322479480 C11 C 0.251938300 -0.148057840 -0.121205020 C12 C 0.229745970 -0.200932600 -0.286177880 C13 C 0.415811080 -0.111447630 -0.198150570 C14 C -0.032987200 -0.493362720 0.524312030 C15 C -0.343674970 -0.201659650 0.038320840 H1 H 0.182265260 -0.168086790 0.186857350 H2 H 0.389902290 -0.308634320 0.020327390 H3 H 0.286099430 -0.390225860 -0.062854700 H4 H 0.264917160 -0.477136600 0.244047840 H5 H 0.204380320 -0.343906720 0.369196340 H6 H 0.036417150 -0.494347190 0.214544140 H7 H -0.062000860 -0.264554510 0.438675060 H8 H -0.217720240 -0.438566550 0.302609930 H9 H -0.282747650 -0.377544120 0.538234690 H10 H -0.419824140 -0.305595430 0.372329640 H11 H -0.331990470 -0.189296640 0.424717420 H12 H 0.048449830 -0.403473100 -0.049919240 H13 H 0.182669770 -0.069121220 -0.080870490 H14 H 0.428777880 -0.068896430 -0.080507070 H15 H 0.450303680 -0.050813040 -0.321190610 H16 H 0.492460030 -0.185605690 -0.252530540 H17 H -0.144632520 -0.528383010 0.568004740 H18 H -0.043040330 -0.433502100 0.640605610 H19 H 0.038125220 -0.565966130 0.519936750 H20 H -0.397682290 -0.282110660 0.030779210 H21 H -0.282058870 -0.164556390 -0.110001640 H22 H -0.429273860 -0.140298120 0.136862390 #END data_-90.710_art_4_5474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.9371 _cell_length_b 6.6827 _cell_length_c 9.8177 _cell_angle_alpha 90.0 _cell_angle_beta 82.5494 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.689050660 0.367777390 0.268866030 O2 O 0.773824330 0.272769430 0.169757410 O3 O 0.637593970 0.078947170 0.391394220 O4 O 0.554700000 0.016648840 0.198410240 O5 O 0.462538760 0.008675920 0.017859400 C1 C 0.870793120 -0.016743390 0.240029030 C2 C 0.864699490 0.043002630 0.392973250 C3 C 0.811142660 0.247159500 0.433694830 C4 C 0.689831110 0.272715560 0.397407010 C5 C 0.655408840 -0.011856650 0.262453360 C6 C 0.765596600 0.055336000 0.175638140 C7 C 0.767299930 -0.010843560 0.025372470 C8 C 0.784768830 -0.237972280 0.010243420 C9 C 0.892826810 -0.302829570 0.066720330 C10 C 0.894614960 -0.243279920 0.217686420 C11 C 0.662120340 0.073247300 -0.030849770 C12 C 0.552008290 0.026182020 0.059971710 C13 C 0.654238040 0.019793520 -0.180927120 C14 C 1.006699830 -0.306484470 0.265927130 C15 C 0.612883390 0.398474470 0.498565300 H1 H 0.841239020 0.061896360 -0.032048550 H2 H 0.790080970 -0.278892560 -0.098139430 H3 H 0.711794660 -0.319362140 0.062763780 H4 H 0.903566890 -0.465055170 0.056390130 H5 H 0.965936570 -0.235172770 0.003996450 H6 H 0.826748150 -0.326240540 0.279829190 H7 H 0.941132220 0.065192290 0.182017040 H8 H 0.817289000 -0.071684020 0.455740870 H9 H 0.950120990 0.042256410 0.421673600 H10 H 0.808200180 0.263476510 0.544932260 H11 H 0.862230470 0.370279850 0.386115890 H12 H 0.659662390 -0.172361860 0.281780040 H13 H 0.668980860 0.236442800 -0.023433350 H14 H 0.731956320 0.062634900 -0.245888180 H15 H 0.583586370 0.098430690 -0.216630580 H16 H 0.640223220 -0.140070200 -0.194300100 H17 H 1.006654860 -0.284289740 0.376091220 H18 H 1.077420920 -0.221303220 0.212164920 H19 H 1.023157330 -0.465078190 0.244392680 H20 H 0.595541190 0.316959830 0.595288760 H21 H 0.533376990 0.425201260 0.458058050 H22 H 0.652992900 0.541113970 0.516517120 #END data_-90.629_art_1_4103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.4569 _cell_length_b 8.8249 _cell_length_c 78.3494 _cell_angle_alpha 66.8596 _cell_angle_beta 160.7106 _cell_angle_gamma 94.5699 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.913626710 0.589863670 0.401546930 O2 O -1.455172000 0.429051850 0.426703120 O3 O 1.067410300 -0.300736600 0.684387560 O4 O -1.147736690 0.038159570 0.490596150 O5 O -3.729784770 0.501274540 0.265307400 C1 C 2.304147790 -0.567401130 0.754964140 C2 C 3.350554520 -0.710049940 0.855587900 C3 C 1.746277990 -0.205345940 0.719549420 C4 C 0.118691520 0.098793030 0.589962810 C5 C 0.603029130 -0.299160790 0.635502010 C6 C 0.180189840 -0.114278910 0.576844760 C7 C -0.828824050 0.013151590 0.480402510 C8 C 0.892415880 -0.548936150 0.633611540 C9 C 2.906424810 -0.972456600 0.801044020 C10 C 4.003463570 -1.122691610 0.904948960 C11 C -2.960737050 0.480215370 0.301799390 C12 C -2.649104950 0.337645920 0.350454850 C13 C -4.148479100 0.652425340 0.190652280 C14 C 5.956698270 -1.531515730 1.065968150 C15 C -0.483279200 0.321504940 0.550568650 H1 H -1.313661610 0.204659590 0.422787130 H2 H 0.148867440 -0.445690250 0.561962440 H3 H 1.401533140 -0.753774050 0.693134080 H4 H 4.125384870 -1.372439310 0.909817350 H5 H 2.398991440 -0.782077190 0.741350450 H6 H 4.667034020 -1.357469750 0.977977900 H7 H 1.711996970 -0.346741810 0.688153450 H8 H 4.440589480 -1.053820800 0.964123030 H9 H 4.397851400 -0.887297490 0.937951890 H10 H 2.726087640 -0.378969800 0.812378980 H11 H 0.778823020 0.124539380 0.622017520 H12 H 2.053065360 -0.744059570 0.767197350 H13 H -4.062041850 0.863823090 0.200814980 H14 H -4.450072280 0.778778620 0.148864480 H15 H -5.727482880 1.017456050 0.057384400 H16 H -3.195735610 0.298809060 0.279102360 H17 H 6.906513140 -1.692383150 1.155575350 H18 H 5.386449460 -1.311627060 1.001213030 H19 H 7.084599720 -1.908382870 1.165216690 H20 H 0.964169830 -0.047974870 0.687781620 H21 H -1.795396940 0.578613070 0.442835870 H22 H -1.029802310 0.586738450 0.494998670 #END data_-90.627_art_19_4246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.5651 _cell_length_b 28.8187 _cell_length_c 7.7867 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.268868130 0.359964090 0.351017380 O2 O 1.441277950 0.348700900 0.460895200 O3 O 1.098353850 0.404122330 0.553489780 O4 O 1.040518970 0.331797710 0.663958320 O5 O 0.967993070 0.258964780 0.725370160 C1 C 1.537444190 0.402858260 0.680781480 C2 C 1.466558830 0.446871570 0.584196180 C3 C 1.383245740 0.439738300 0.401571800 C4 C 1.202908160 0.405420730 0.390738040 C5 C 1.174455230 0.371336730 0.668628090 C6 C 1.401114700 0.360186860 0.639941460 C7 C 1.462897860 0.316563840 0.741033880 C8 C 1.473123710 0.326503890 0.934726690 C9 C 1.618442780 0.366824530 0.971998440 C10 C 1.561349510 0.411627840 0.876227010 C11 C 1.324320590 0.275853850 0.687699040 C12 C 1.098244650 0.287250970 0.698414040 C13 C 1.371690350 0.229934590 0.778092280 C14 C 1.717097580 0.449987970 0.914669210 C15 C 1.045845710 0.417152230 0.254693450 H1 H 1.617684240 0.307933160 0.698523850 H2 H 1.525144970 0.295418650 1.001996850 H3 H 1.321127050 0.334205080 0.985939540 H4 H 1.622684710 0.373764760 1.110187080 H5 H 1.773645100 0.356636350 0.935336820 H6 H 1.413318500 0.423347330 0.925828340 H7 H 1.687598140 0.392931460 0.630781640 H8 H 1.348328320 0.464047800 0.660116450 H9 H 1.594062850 0.471146910 0.576510080 H10 H 1.331133100 0.473399780 0.353909450 H11 H 1.501744680 0.427567490 0.314003790 H12 H 1.155150430 0.386370880 0.796265170 H13 H 1.350369780 0.271079170 0.549695610 H14 H 1.532700660 0.221129030 0.762787200 H15 H 1.280145650 0.202107240 0.723205490 H16 H 1.336891880 0.231390830 0.915107750 H17 H 1.670866330 0.483527190 0.862462060 H18 H 1.866362490 0.441301330 0.860669720 H19 H 1.736072900 0.454233180 1.053300410 H20 H 0.965670070 0.448675810 0.292786210 H21 H 0.936138500 0.388886550 0.244414770 H22 H 1.119562000 0.422660660 0.130753000 #END data_-90.577_art_19_4781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.2286 _cell_length_b 5.4918 _cell_length_c 19.3122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.276901900 0.204015060 -0.085163150 O2 O 1.187985700 0.316971000 -0.066268680 O3 O 1.213689570 -0.173451690 -0.111162100 O4 O 1.203038710 -0.185532910 0.006927830 O5 O 1.218317350 -0.177872100 0.120514760 C1 C 1.046563400 0.172425770 -0.120251950 C2 C 1.092898190 0.095775620 -0.189320690 C3 C 1.198392550 0.149891340 -0.197037750 C4 C 1.260196350 0.037293970 -0.139581250 C5 C 1.153893500 -0.122843020 -0.055754150 C6 C 1.113641740 0.137117800 -0.057558760 C7 C 1.067433640 0.201146300 0.012080080 C8 C 0.974367960 0.063274590 0.021704620 C9 C 0.907433370 0.113697390 -0.038701910 C10 C 0.949669860 0.048701200 -0.109609130 C11 C 1.140032310 0.168874100 0.070620650 C12 C 1.188137800 -0.078726440 0.069808660 C13 C 1.103035760 0.229838940 0.143005420 C14 C 0.880253570 0.111787770 -0.167770870 C15 C 1.356869200 -0.043640830 -0.163317810 H1 H 1.050600040 0.395910070 0.009412480 H2 H 0.941576630 0.119969030 0.070249150 H3 H 0.986901100 -0.133126170 0.026581420 H4 H 0.841854740 0.012592500 -0.031438640 H5 H 0.888392410 0.307473920 -0.038495730 H6 H 0.960569820 -0.149363020 -0.110775830 H7 H 1.034701830 0.369876930 -0.121763080 H8 H 1.082624140 -0.099975550 -0.196630970 H9 H 1.056100050 0.185781030 -0.231870240 H10 H 1.221513560 0.075541000 -0.246728200 H11 H 1.212142130 0.345536680 -0.198171250 H12 H 1.096232680 -0.253235010 -0.059656180 H13 H 1.197184800 0.295950030 0.058520040 H14 H 1.072460550 0.412525490 0.143588710 H15 H 1.160152050 0.223402850 0.180534150 H16 H 1.049650160 0.100347300 0.160141190 H17 H 0.903983050 0.046486120 -0.218213980 H18 H 0.869994130 0.309032470 -0.171454580 H19 H 0.811688410 0.029271910 -0.157591070 H20 H 1.349189120 -0.200152500 -0.197650330 H21 H 1.398630420 -0.097421730 -0.118522780 H22 H 1.392236970 0.103592140 -0.190901710 #END data_-90.574_art_4_5469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.1612 _cell_length_b 8.9352 _cell_length_c 11.7703 _cell_angle_alpha 90.0 _cell_angle_beta 53.3237 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.054517130 1.003472220 0.708379250 O2 O -0.065432020 0.891700700 0.623752200 O3 O -0.275549660 0.896289340 0.925235380 O4 O -0.456963830 0.992828240 0.869773840 O5 O -0.605619780 1.121817140 0.808930080 C1 C -0.153892590 0.641300000 0.714256780 C2 C -0.074294190 0.643980630 0.798849370 C3 C 0.028450160 0.786563220 0.786182390 C4 C -0.084602790 0.931631930 0.827742450 C5 C -0.358655450 0.861980620 0.860536950 C6 C -0.225917590 0.797256910 0.710462440 C7 C -0.313685780 0.795558530 0.632670280 C8 C -0.461392460 0.674308700 0.692935850 C9 C -0.383646920 0.520402900 0.687094700 C10 C -0.296896040 0.515238800 0.765567250 C11 C -0.374872930 0.955431650 0.630030500 C12 C -0.492148070 1.028668230 0.775542290 C13 C -0.463127010 0.969575140 0.553737790 C14 C -0.216303660 0.359637690 0.751145640 C15 C -0.043536470 1.049266600 0.897915910 H1 H -0.204799220 0.764894500 0.522642250 H2 H -0.515804840 0.672043610 0.631869120 H3 H -0.576831890 0.700937930 0.802184840 H4 H -0.490741360 0.435501190 0.731529840 H5 H -0.280689320 0.489314180 0.575852680 H6 H -0.405631030 0.533857120 0.878651190 H7 H -0.042249020 0.618788930 0.602771630 H8 H -0.184935890 0.626441550 0.911051840 H9 H 0.018418060 0.549252080 0.765524270 H10 H 0.068612140 0.774271840 0.856484340 H11 H 0.153033610 0.801104190 0.678841850 H12 H -0.462585240 0.778475560 0.928177200 H13 H -0.250382940 1.023164030 0.572430060 H14 H -0.373783210 0.922563960 0.447022130 H15 H -0.487958670 1.086905620 0.545426710 H16 H -0.594074430 0.912040180 0.610587470 H17 H -0.169397520 0.347318170 0.816840300 H18 H -0.100776480 0.337372150 0.641103900 H19 H -0.318307260 0.272829280 0.783265910 H20 H -0.091106450 1.009102610 1.002376080 H21 H -0.115307570 1.152466390 0.910415200 H22 H 0.102510840 1.070775320 0.834161280 #END data_-90.544_art_5_646 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 28.8139 _cell_length_b 6.4222 _cell_length_c 9.2896 _cell_angle_alpha 90.0 _cell_angle_beta 61.686 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.542070940 0.075265750 0.068212500 O2 O 0.567192700 0.272953120 -0.002893270 O3 O 0.616736480 -0.125855730 -0.076124090 O4 O 0.597003720 -0.050965320 -0.281620720 O5 O 0.564182980 0.003491960 -0.449852720 C1 C 0.659702110 0.311974020 -0.091266250 C2 C 0.661487300 0.161308580 0.035855220 C3 C 0.608666330 0.066280670 0.161207090 C4 C 0.579287960 -0.052758940 0.084213550 C5 C 0.626920200 0.014909000 -0.202048750 C6 C 0.618603570 0.243371740 -0.145409270 C7 C 0.617962060 0.385450550 -0.277695660 C8 C 0.673421210 0.408316140 -0.423931970 C9 C 0.712361330 0.488611760 -0.368163520 C10 C 0.715221270 0.349925160 -0.237695240 C11 C 0.574901290 0.309783820 -0.319119360 C12 C 0.578857720 0.078820570 -0.360236930 C13 C 0.569715780 0.440188920 -0.448700960 C14 C 0.753485040 0.443372200 -0.183421760 C15 C 0.548271780 -0.240489900 0.181148700 H1 H 0.605854000 0.539661120 -0.221232690 H2 H 0.671973990 0.516444700 -0.512506710 H3 H 0.687206610 0.259503720 -0.488386290 H4 H 0.751750700 0.502262780 -0.473353910 H5 H 0.700747600 0.646527580 -0.318679270 H6 H 0.731264630 0.198337980 -0.294363740 H7 H 0.644756320 0.462706730 -0.031317540 H8 H 0.688436090 0.033368320 -0.028934660 H9 H 0.678395340 0.243177400 0.103162700 H10 H 0.616697720 -0.043064960 0.236924440 H11 H 0.581974430 0.184898050 0.242778560 H12 H 0.668177370 -0.008058270 -0.292133510 H13 H 0.537742360 0.321528640 -0.204637040 H14 H 0.564523830 0.604621000 -0.413947790 H15 H 0.535717300 0.388751640 -0.460903410 H16 H 0.604279700 0.425193100 -0.568833230 H17 H 0.760448400 0.339128810 -0.102818740 H18 H 0.738296590 0.590722390 -0.118585150 H19 H 0.791661000 0.475305900 -0.289605880 H20 H 0.575827090 -0.360405900 0.176098560 H21 H 0.524763680 -0.301867260 0.127113560 H22 H 0.522475160 -0.197519420 0.308288530 #END data_-90.540_art_92_2881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 7.404 _cell_length_b 7.404 _cell_length_c 53.632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.438560940 0.188567820 0.570683970 O2 O 0.593673930 0.292083240 0.579273450 O3 O 0.337104860 0.403993620 0.542715750 O4 O 0.255363250 0.540597030 0.579249580 O5 O 0.155401400 0.627212480 0.616080850 C1 C 0.732490040 0.501906220 0.551018530 C2 C 0.686676330 0.396647080 0.526932990 C3 C 0.590786650 0.214058400 0.530268800 C4 C 0.412092330 0.225093980 0.545065830 C5 C 0.396045820 0.525677710 0.560831670 C6 C 0.584099260 0.479913780 0.571279880 C7 C 0.622676520 0.590531630 0.594955100 C8 C 0.657650190 0.789957350 0.588656770 C9 C 0.812116410 0.808027270 0.569837020 C10 C 0.778881510 0.702325680 0.545592530 C11 C 0.472185580 0.555211390 0.614212410 C12 C 0.282915650 0.582082240 0.603757980 C13 C 0.495721050 0.656328820 0.638895690 C14 C 0.941402870 0.721222590 0.528005170 C15 C 0.267913950 0.092874710 0.536688460 H1 H 0.748110000 0.535547050 0.602774020 H2 H 0.691615140 0.863152490 0.605711230 H3 H 0.535005400 0.854026850 0.581329190 H4 H 0.834315780 0.950587030 0.565365120 H5 H 0.937599640 0.759477680 0.578452680 H6 H 0.661905670 0.763476900 0.536220990 H7 H 0.852336810 0.439759530 0.559482970 H8 H 0.601657220 0.481668680 0.515074700 H9 H 0.811427260 0.372797440 0.516561860 H10 H 0.560309230 0.160785640 0.511722760 H11 H 0.677789930 0.115699710 0.539552230 H12 H 0.401405640 0.657267930 0.551682930 H13 H 0.477700650 0.409906840 0.618117120 H14 H 0.629311420 0.629324750 0.646754880 H15 H 0.393706240 0.612660130 0.652236710 H16 H 0.480509410 0.802061120 0.636588420 H17 H 0.915508180 0.662750910 0.509665700 H18 H 1.060792030 0.654684140 0.535820330 H19 H 0.974900050 0.863667600 0.525242400 H20 H 0.220631750 0.132013120 0.518194240 H21 H 0.154448170 0.097411260 0.549630730 H22 H 0.322545790 -0.043913030 0.535968490 #END data_-90.540_art_92_2037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 7.404 _cell_length_b 7.404 _cell_length_c 53.632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.188567550 0.561439220 0.929316050 O2 O -0.292082960 0.406326200 0.920726560 O3 O -0.403993420 0.662895380 0.957284240 O4 O -0.540596750 0.744636880 0.920750410 O5 O -0.627212110 0.844598630 0.883919150 C1 C -0.501906030 0.267510130 0.948981480 C2 C -0.396646930 0.313323930 0.973067020 C3 C -0.214058230 0.409213610 0.969731200 C4 C -0.225093770 0.587907910 0.954934180 C5 C -0.525677480 0.603954360 0.939168330 C6 C -0.479913540 0.415900880 0.928720130 C7 C -0.590531340 0.377323540 0.905044920 C8 C -0.789957090 0.342349880 0.911343240 C9 C -0.808027060 0.187883700 0.930162990 C10 C -0.702325510 0.221118670 0.954407470 C11 C -0.555211040 0.527814440 0.885787610 C12 C -0.582081910 0.717084410 0.896242020 C13 C -0.656328430 0.504278900 0.861104330 C14 C -0.721222470 0.058597350 0.971994840 C15 C -0.092874500 0.732086320 0.963311540 H1 H -0.535546740 0.251890030 0.897226000 H2 H -0.863152190 0.308384870 0.894288790 H3 H -0.854026590 0.464994690 0.918670810 H4 H -0.950586830 0.165684330 0.934634890 H5 H -0.759477450 0.062400440 0.921547340 H6 H -0.763476750 0.338094540 0.963779000 H7 H -0.439759320 0.147663340 0.940517050 H8 H -0.481668560 0.398343070 0.984925300 H9 H -0.372797320 0.188573010 0.983438150 H10 H -0.160785500 0.439691090 0.988277250 H11 H -0.115699520 0.322210310 0.960447780 H12 H -0.657267720 0.598594550 0.948317060 H13 H -0.409906480 0.522299370 0.881882900 H14 H -0.629324340 0.370688500 0.853245150 H15 H -0.612659690 0.606293680 0.847763310 H16 H -0.802060740 0.519490540 0.863411600 H17 H -0.662750830 0.084492100 0.990334300 H18 H -0.654684010 -0.060791840 0.964179690 H19 H -0.863667500 0.025100160 0.974757610 H20 H -0.132012950 0.779368580 0.981805750 H21 H -0.097411020 0.845552080 0.950369260 H22 H 0.043913240 0.677454490 0.964031510 #END data_-90.538_art_4_3271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.8124 _cell_length_b 15.7162 _cell_length_c 22.2406 _cell_angle_alpha 90.0 _cell_angle_beta 18.6859 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.467625150 0.554319750 0.847652150 O2 O 0.437117620 0.579214120 0.919469300 O3 O -0.420425390 0.623988120 1.076795850 O4 O -0.840259950 0.512478390 1.250224510 O5 O -1.140493560 0.391240090 1.377582320 C1 C -0.050186520 0.711423410 1.086204610 C2 C 0.111769340 0.757851180 0.980008930 C3 C 0.508707270 0.708453790 0.819637410 C4 C 0.236351160 0.621888750 0.879446210 C5 C -0.628757870 0.598963480 1.193847240 C6 C -0.159042880 0.614718790 1.107927360 C7 C -0.349741750 0.568008820 1.221059900 C8 C -0.903456800 0.611295480 1.411483420 C9 C -0.768713370 0.705229000 1.385004740 C10 C -0.585790370 0.755319420 1.275327460 C11 C -0.425707600 0.472442320 1.229369760 C12 C -0.841506320 0.454808590 1.296488380 C13 C -0.609231580 0.418234600 1.336896250 C14 C -0.436695990 0.847974610 1.248331500 C15 C 0.369958080 0.596833020 0.776150440 H1 H 0.038594750 0.574103730 1.139418420 H2 H -1.011736150 0.578704060 1.484968680 H3 H -1.312647100 0.605313960 1.501862530 H4 H -1.168931290 0.735362270 1.521802960 H5 H -0.396818550 0.709655700 1.310204660 H6 H -0.983710450 0.756255510 1.360517860 H7 H 0.352417930 0.713674350 0.998930500 H8 H -0.313387040 0.775986180 1.080680740 H9 H 0.349536680 0.817047620 0.921927190 H10 H 0.558940790 0.747770300 0.764794920 H11 H 0.968372490 0.696889590 0.703885430 H12 H -1.038268860 0.636847450 1.321462320 H13 H 0.025257430 0.450835240 1.083016660 H14 H -0.290461260 0.428670410 1.281615390 H15 H -0.601473710 0.351002390 1.322729950 H16 H -1.071963380 0.432916750 1.486673680 H17 H -0.363087920 0.887467200 1.187248750 H18 H -0.023882240 0.851548340 1.156441390 H19 H -0.813076570 0.876262270 1.383108040 H20 H 0.120071300 0.639385990 0.818641880 H21 H 0.215515400 0.531780030 0.813201530 H22 H 0.859860550 0.601539080 0.624778760 #END data_-90.525_art_19_572 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.8996 _cell_length_b 9.4004 _cell_length_c 14.8678 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.226360970 0.669889450 0.979592950 O2 O 0.165645670 0.591078240 0.908039890 O3 O 0.343958090 0.810270520 0.885096110 O4 O 0.445824510 0.599064540 0.869505630 O5 O 0.543899720 0.394602260 0.879939140 C1 C 0.135326310 0.705966370 0.765511770 C2 C 0.124264870 0.858654760 0.803341030 C3 C 0.128954580 0.874153560 0.906223470 C4 C 0.245508990 0.811027530 0.949858020 C5 C 0.350114020 0.687242380 0.832819230 C6 C 0.225242240 0.613060080 0.821429670 C7 C 0.242183390 0.462819510 0.782449980 C8 C 0.278675830 0.468747100 0.682687970 C9 C 0.184333890 0.553415700 0.628304920 C10 C 0.165439710 0.705589850 0.663577310 C11 C 0.329077500 0.377425630 0.843917070 C12 C 0.449031030 0.454161510 0.863867010 C13 C 0.352634250 0.224506800 0.813019860 C14 C 0.066825090 0.782359010 0.608068810 C15 C 0.291044870 0.891005660 1.031907790 H1 H 0.151831510 0.411685030 0.786249220 H2 H 0.285180280 0.360623530 0.656170630 H3 H 0.370202580 0.515678940 0.674677380 H4 H 0.212134080 0.557807440 0.557599030 H5 H 0.096123590 0.497028230 0.629860550 H6 H 0.252015210 0.763616580 0.654131590 H7 H 0.046427190 0.652784750 0.774114470 H8 H 0.197782800 0.923829280 0.774843580 H9 H 0.038049030 0.904985120 0.779949820 H10 H 0.125833980 0.987672910 0.922129450 H11 H 0.049444040 0.824768440 0.938241760 H12 H 0.383433170 0.721009530 0.766955970 H13 H 0.283423030 0.373332170 0.909605370 H14 H 0.265710110 0.168682290 0.802834590 H15 H 0.405720750 0.167505410 0.863579010 H16 H 0.404806770 0.220771570 0.750370260 H17 H 0.059424070 0.894852180 0.625457500 H18 H -0.023310420 0.733399130 0.618212270 H19 H 0.088244990 0.775939700 0.536330560 H20 H 0.325828640 0.994547710 1.010720550 H21 H 0.365405840 0.831481600 1.063360320 H22 H 0.216639980 0.905914280 1.080103970 #END data_-90.525_art_19_4320 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.8372 _cell_length_b 8.2081 _cell_length_c 17.4703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.730512310 -0.057128080 0.409641850 O2 O 0.849070670 -0.139993520 0.413739490 O3 O 0.811682070 0.200049570 0.389130400 O4 O 0.858706260 0.169706800 0.515922600 O5 O 0.870528250 0.128292130 0.640398120 C1 C 1.019746830 -0.029818610 0.343004510 C2 C 0.941716440 0.044268450 0.277586520 C3 C 0.801912990 0.013165220 0.280724540 C4 C 0.739828190 0.070563810 0.355624920 C5 C 0.903787940 0.147340370 0.439116810 C6 C 0.950955540 -0.025216070 0.421011260 C7 C 1.029199160 -0.091120180 0.487591700 C8 C 1.154876220 -0.004861170 0.491650350 C9 C 1.223859380 -0.020215230 0.415500390 C10 C 1.150424750 0.046654230 0.347071500 C11 C 0.952040680 -0.087070270 0.561701050 C12 C 0.893750340 0.078308590 0.577482830 C13 C 1.019167510 -0.151632510 0.632579610 C14 C 1.223032760 0.022130030 0.272493660 C15 C 0.609311130 0.133938890 0.345959820 H1 H 1.046903890 -0.219689140 0.474341360 H2 H 1.209962510 -0.058807330 0.537481230 H3 H 1.143390390 0.123987030 0.506797260 H4 H 1.312620440 0.043031810 0.419046610 H5 H 1.245245090 -0.149105080 0.405110750 H6 H 1.139394590 0.178520550 0.355541340 H7 H 1.031285130 -0.160434920 0.331539880 H8 H 0.956368490 0.176129960 0.276556950 H9 H 0.975953740 -0.002433160 0.223010460 H10 H 0.759343210 0.078973820 0.233134940 H11 H 0.780398280 -0.115825770 0.273082560 H12 H 0.979672800 0.233770120 0.432852550 H13 H 0.872398200 -0.166147700 0.550736810 H14 H 1.055797580 -0.273542800 0.621559420 H15 H 0.955752510 -0.158254050 0.680869610 H16 H 1.095377790 -0.072498610 0.649580050 H17 H 1.179307740 0.082198180 0.223789980 H18 H 1.231891040 -0.107613710 0.258897660 H19 H 1.316158340 0.072052620 0.278023850 H20 H 0.612369510 0.248575390 0.314406720 H21 H 0.568644110 0.156016680 0.402090670 H22 H 0.553223030 0.046033370 0.314570180 #END data_-90.496_art_19_3861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.8534 _cell_length_b 16.5459 _cell_length_c 10.5966 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.225562180 0.566562490 0.471878210 O2 O 0.115870180 0.543496990 0.376112740 O3 O 0.103282830 0.684204870 0.531370580 O4 O 0.197611590 0.724766020 0.340739190 O5 O 0.325737250 0.755555900 0.168926070 C1 C -0.142233510 0.584711510 0.402707290 C2 C -0.140531860 0.584429740 0.548624650 C3 C 0.006414880 0.556251730 0.612191140 C4 C 0.147849810 0.604580370 0.572204950 C5 C 0.068872010 0.689740680 0.403189120 C6 C 0.013018740 0.609548920 0.346379660 C7 C 0.011823520 0.614019160 0.201434950 C8 C -0.116677090 0.668480280 0.153776210 C9 C -0.269340670 0.639504250 0.204417890 C10 C -0.275112090 0.635280530 0.349277320 C11 C 0.171276610 0.636179180 0.154321480 C12 C 0.236305150 0.710995990 0.217897230 C13 C 0.185969220 0.641711260 0.010641350 C14 C -0.429080220 0.603148380 0.393177890 C15 C 0.264828010 0.615332390 0.675388760 H1 H -0.011894260 0.552456860 0.168414710 H2 H -0.118153590 0.667796730 0.050690220 H3 H -0.097175370 0.731584800 0.181133590 H4 H -0.359505470 0.679287380 0.170639800 H5 H -0.293604250 0.579308500 0.165765880 H6 H -0.263639670 0.697214090 0.385495820 H7 H -0.157607260 0.522238890 0.370264060 H8 H -0.165501180 0.645482030 0.582345640 H9 H -0.232131430 0.545798790 0.582317980 H10 H -0.007514950 0.563004990 0.714187390 H11 H 0.028565670 0.492387870 0.593759940 H12 H -0.020675950 0.734832640 0.395650450 H13 H 0.245125000 0.587329180 0.187306490 H14 H 0.145118990 0.586104750 -0.033485820 H15 H 0.303787380 0.650511820 -0.015670560 H16 H 0.122242860 0.692553820 -0.027835500 H17 H -0.442677720 0.606737600 0.495411520 H18 H -0.444153870 0.539951970 0.365090930 H19 H -0.520559230 0.638130410 0.350469860 H20 H 0.219104310 0.655456530 0.747613260 H21 H 0.366327360 0.642687430 0.635761870 H22 H 0.292942670 0.557124580 0.717728590 #END data_-90.440_art_19_3924 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.2234 _cell_length_b 20.4662 _cell_length_c 7.3301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.293214090 0.617324730 -0.219470850 O2 O 0.426476530 0.592938630 -0.235241760 O3 O 0.293338700 0.672758700 -0.494732830 O4 O 0.424117290 0.741080390 -0.328451120 O5 O 0.523329750 0.806129330 -0.132655210 C1 C 0.514327950 0.573758980 -0.534297660 C2 C 0.382502130 0.556463350 -0.625756830 C3 C 0.261745900 0.554632730 -0.500860250 C4 C 0.236892350 0.618843990 -0.395598050 C5 C 0.423392270 0.685933410 -0.450393650 C6 C 0.498036090 0.625565920 -0.381012550 C7 C 0.628796340 0.645827730 -0.294129520 C8 C 0.727463500 0.667791910 -0.439902130 C9 C 0.747718770 0.614161400 -0.582788700 C10 C 0.620045700 0.592858880 -0.676315840 C11 C 0.602395050 0.695363040 -0.140028800 C12 C 0.517675020 0.752699250 -0.199583400 C13 C 0.725163910 0.719031180 -0.040392510 C14 C 0.646900160 0.537546920 -0.812764280 C15 C 0.093739160 0.634830380 -0.364838050 H1 H 0.668308670 0.601596390 -0.229933610 H2 H 0.820707060 0.679331730 -0.374610840 H3 H 0.694869450 0.713057720 -0.506000650 H4 H 0.817263660 0.630734690 -0.686513880 H5 H 0.792535100 0.571481750 -0.516937870 H6 H 0.582951430 0.634817480 -0.754266180 H7 H 0.549712170 0.530278020 -0.461798400 H8 H 0.363385520 0.591671470 -0.734857900 H9 H 0.391547010 0.508709320 -0.691175990 H10 H 0.176174590 0.544846480 -0.586100870 H11 H 0.268325750 0.515096530 -0.401175040 H12 H 0.469131990 0.703280980 -0.575936490 H13 H 0.540551530 0.669531630 -0.041303070 H14 H 0.782092520 0.677362080 0.008786110 H15 H 0.697971560 0.749207530 0.076029960 H16 H 0.787582180 0.748723830 -0.128354780 H17 H 0.560951690 0.525530010 -0.894509120 H18 H 0.678236530 0.493082340 -0.742009790 H19 H 0.725004240 0.551522550 -0.906923570 H20 H 0.048861140 0.646838770 -0.495651530 H21 H 0.085676440 0.676978030 -0.274569910 H22 H 0.043184170 0.593142020 -0.304482020 #END data_-90.438_art_5_1284 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 18.7023 _cell_length_b 8.9421 _cell_length_c 32.8068 _cell_angle_alpha 90.0 _cell_angle_beta 15.9019 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.176523710 0.655732570 0.584389410 O2 O 1.161715340 0.529100260 0.564728510 O3 O 0.789838480 0.603970110 0.830030050 O4 O 0.625220900 0.691181860 0.860020090 O5 O 0.512453330 0.807919630 0.865332650 C1 C 0.939164960 0.307138170 0.708854190 C2 C 1.001571070 0.325620090 0.720478180 C3 C 1.175540110 0.458859220 0.636880970 C4 C 1.069495970 0.612169460 0.680977580 C5 C 0.705123070 0.559048290 0.837963850 C6 C 0.904069240 0.460194920 0.706350820 C7 C 0.829438350 0.444353520 0.702073950 C8 C 0.589191720 0.343330950 0.828536570 C9 C 0.635680810 0.190049110 0.822546880 C10 C 0.706624600 0.199382810 0.829115080 C11 C 0.808138460 0.601166780 0.694511780 C12 C 0.632305320 0.706899260 0.814759500 C13 C 0.737383530 0.601084630 0.687970360 C14 C 0.759436840 0.042534370 0.817318140 C15 C 1.128175720 0.740572800 0.677578060 H1 H 0.994547140 0.387900960 0.596824630 H2 H 0.547695580 0.329582280 0.818838890 H3 H 0.415241480 0.395871840 0.937149640 H4 H 0.462155030 0.119892150 0.914025010 H5 H 0.794025280 0.133089360 0.719372050 H6 H 0.536621050 0.244756510 0.938570910 H7 H 1.110773420 0.258234840 0.599814960 H8 H 0.818080410 0.335653190 0.837908420 H9 H 1.095975920 0.223656730 0.679641110 H10 H 1.191569880 0.460810210 0.661326990 H11 H 1.372853280 0.446556740 0.516555910 H12 H 0.526517740 0.495128250 0.940916420 H13 H 1.002348120 0.651301790 0.591312960 H14 H 0.872481390 0.529971690 0.596866410 H15 H 0.748406520 0.714243130 0.669737620 H16 H 0.538982980 0.560898820 0.791508430 H17 H 0.785403820 0.043283090 0.836106630 H18 H 0.935205180 -0.005929820 0.707295580 H19 H 0.596360680 -0.032256980 0.899897190 H20 H 1.016271100 0.725152730 0.766909260 H21 H 1.069981100 0.845741080 0.695337690 H22 H 1.335964150 0.743780250 0.570887010 #END data_-90.352_art_19_989 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.2308 _cell_length_b 8.2998 _cell_length_c 15.0993 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.684265680 0.397537650 0.950158380 O2 O 0.783338370 0.491481390 0.936537070 O3 O 0.584085780 0.522828670 0.839821250 O4 O 0.584278510 0.723916150 0.943333760 O5 O 0.575278410 0.885294090 1.059088220 C1 C 0.821094890 0.593649260 0.790928000 C2 C 0.763878440 0.455783130 0.739971530 C3 C 0.716478720 0.317901010 0.796086010 C4 C 0.633585790 0.373172360 0.867064470 C5 C 0.640452810 0.660191360 0.867211750 C6 C 0.763644200 0.631227100 0.880358750 C7 C 0.816045200 0.773192040 0.930162440 C8 C 0.824077300 0.923072170 0.870770950 C9 C 0.887051220 0.884967210 0.785663850 C10 C 0.836863150 0.745446870 0.732433230 C11 C 0.756258130 0.797575600 1.019039610 C12 C 0.632692970 0.810848160 1.009312030 C13 C 0.801543520 0.934962120 1.075869680 C14 C 0.906130870 0.710168000 0.649880180 C15 C 0.541600100 0.254932320 0.884698710 H1 H 0.899802780 0.735343380 0.945828840 H2 H 0.865492160 1.019463630 0.906858450 H3 H 0.742430760 0.969385980 0.854674280 H4 H 0.891222630 0.992384480 0.743715730 H5 H 0.971805960 0.854252350 0.802721830 H6 H 0.755752560 0.784372090 0.709569010 H7 H 0.902642290 0.551668760 0.810684860 H8 H 0.697351080 0.506746830 0.700456680 H9 H 0.821978250 0.403631060 0.693076650 H10 H 0.674690950 0.234570360 0.751350200 H11 H 0.780885370 0.249949000 0.829500960 H12 H 0.628776600 0.749330200 0.814903370 H13 H 0.767308610 0.684555260 1.055599170 H14 H 0.889553010 0.919950550 1.085635160 H15 H 0.761754050 0.935664320 1.140424990 H16 H 0.787077460 1.052600820 1.045693450 H17 H 0.867352210 0.622616760 0.606018120 H18 H 0.986610630 0.663116220 0.668417280 H19 H 0.919125950 0.820442240 0.611673200 H20 H 0.488578950 0.250088440 0.826651640 H21 H 0.493827760 0.295831060 0.941364230 H22 H 0.574472980 0.135123160 0.897999930 #END data_-90.336_art_19_2672 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.659 _cell_length_b 16.6682 _cell_length_c 9.6454 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.587723440 0.468768260 0.610317330 O2 O 0.547616760 0.473989510 0.465135970 O3 O 0.581380220 0.330098660 0.621705660 O4 O 0.349017990 0.356127860 0.616113530 O5 O 0.132644740 0.396022020 0.639508980 C1 C 0.608290750 0.365593120 0.312825500 C2 C 0.741881050 0.341029540 0.390300760 C3 C 0.783271960 0.392924570 0.515383990 C4 C 0.670275670 0.399481040 0.628184840 C5 C 0.468629170 0.338413840 0.532467070 C6 C 0.495306460 0.397715540 0.413171990 C7 C 0.359138890 0.418868230 0.339099300 C8 C 0.306479990 0.348044500 0.251799520 C9 C 0.416850780 0.320954220 0.147903710 C10 C 0.554608730 0.297713720 0.216924170 C11 C 0.255611510 0.452704850 0.445768200 C12 C 0.236961720 0.399077720 0.572163630 C13 C 0.115505770 0.477122800 0.384754130 C14 C 0.661658480 0.273981380 0.106636200 C15 C 0.725036070 0.404906100 0.775237580 H1 H 0.384203790 0.467795590 0.267242290 H2 H 0.212878610 0.366035360 0.196331950 H3 H 0.276122680 0.297700390 0.318499290 H4 H 0.378343000 0.270050990 0.087415330 H5 H 0.435809180 0.369604160 0.073516380 H6 H 0.535459240 0.244587150 0.281616210 H7 H 0.632375880 0.417435370 0.246898340 H8 H 0.730897050 0.279089140 0.426185940 H9 H 0.828047780 0.341351510 0.316918850 H10 H 0.875166760 0.366013210 0.562529140 H11 H 0.811270560 0.453717900 0.483726170 H12 H 0.449795120 0.278852230 0.489363410 H13 H 0.304976040 0.506605750 0.488314010 H14 H 0.130229990 0.518483780 0.297984940 H15 H 0.052833410 0.506766230 0.463466190 H16 H 0.056809310 0.425329840 0.348022660 H17 H 0.756200370 0.249673730 0.152248960 H18 H 0.690234520 0.325735880 0.042776350 H19 H 0.619134120 0.228140100 0.037613540 H20 H 0.771576580 0.347523460 0.803334490 H21 H 0.639752530 0.417418040 0.846059490 H22 H 0.802669870 0.452244970 0.783207200 #END data_-90.335_art_18_5024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 9.3666 _cell_length_b 26.6152 _cell_length_c 6.4072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.178528540 0.267087030 1.216721090 O2 O 0.172184010 0.299422520 1.399694190 O3 O 0.353490400 0.312786520 1.046230460 O4 O 0.164120160 0.365901570 1.001060550 O5 O -0.038111600 0.405538230 0.938627150 C1 C 0.383631850 0.344133500 1.501741570 C2 C 0.491006220 0.304719160 1.419284250 C3 C 0.427308110 0.256409230 1.326364260 C4 C 0.321335960 0.265506900 1.145489000 C5 C 0.283620980 0.354032400 1.133515320 C6 C 0.246583470 0.346789450 1.365533460 C7 C 0.141292220 0.387454810 1.438837000 C8 C 0.215015590 0.438845020 1.457123400 C9 C 0.344394540 0.435784050 1.602654260 C10 C 0.454443260 0.396213370 1.534254450 C11 C 0.007169550 0.386041940 1.299504620 C12 C 0.040843190 0.388153380 1.067214730 C13 C -0.107514700 0.424537950 1.357838130 C14 C 0.578404580 0.393948050 1.690754600 C15 C 0.323262530 0.225509030 0.976945620 H1 H 0.107761500 0.376366930 1.596337880 H2 H 0.138986240 0.466395050 1.517319490 H3 H 0.247813700 0.452624110 1.302997980 H4 H 0.396510430 0.472526310 1.612593680 H5 H 0.307595900 0.426797080 1.761044780 H6 H 0.498803890 0.408305460 1.383619940 H7 H 0.344506660 0.331374980 1.654310500 H8 H 0.557843170 0.322266390 1.299710040 H9 H 0.562464120 0.293969600 1.546450820 H10 H 0.515432460 0.233608680 1.266673730 H11 H 0.372622440 0.234101840 1.445055790 H12 H 0.357012690 0.385668400 1.117869280 H13 H -0.038164940 0.348378330 1.320311690 H14 H -0.135285290 0.421081060 1.523000320 H15 H -0.203365670 0.418356730 1.264991980 H16 H -0.072318370 0.463002870 1.328436900 H17 H 0.665194680 0.369841750 1.636886670 H18 H 0.542025330 0.379707530 1.842074850 H19 H 0.622811230 0.431451830 1.716125040 H20 H 0.424326080 0.227755170 0.892796310 H21 H 0.236096170 0.232196030 0.867645350 H22 H 0.312080780 0.188229720 1.045935880 #END data_-90.329_art_19_3885 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 26.3903 _cell_length_b 8.2032 _cell_length_c 6.7033 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.891244930 0.942985930 -0.515088420 O2 O 0.909926870 1.098833220 -0.441844610 O3 O 0.831336840 0.907735890 -0.266574710 O4 O 0.903222300 0.855909900 -0.087016730 O5 O 0.975876710 0.777307980 0.043794370 C1 C 0.852751460 1.272904090 -0.262184430 C2 C 0.804129310 1.216477520 -0.370820600 C3 C 0.811102910 1.092388620 -0.540491440 C4 C 0.838604090 0.934365690 -0.477235650 C5 C 0.867889470 0.980753980 -0.145671900 C6 C 0.892024930 1.132895290 -0.240503830 C7 C 0.939671790 1.184242410 -0.124363390 C8 C 0.925719550 1.259370080 0.078320040 C9 C 0.889486140 1.403479610 0.051309560 C10 C 0.840716240 1.358017180 -0.061137390 C11 C 0.976989690 1.039794060 -0.116747840 C12 C 0.952981280 0.882529970 -0.041858860 C13 C 1.026555880 1.075661080 -0.006542220 C14 C 0.807086050 1.509036620 -0.088969180 C15 C 0.820738590 0.781873570 -0.584045790 H1 H 0.957696960 1.280244550 -0.213571840 H2 H 0.960179650 1.300373300 0.153411410 H3 H 0.908654130 1.167633460 0.176699500 H4 H 0.879536070 1.454722870 0.196939590 H5 H 0.909075340 1.500698920 -0.030755940 H6 H 0.819604890 1.271154750 0.031975910 H7 H 0.872069580 1.362305030 -0.357406270 H8 H 0.778209700 1.163385460 -0.261256480 H9 H 0.784980420 1.323339360 -0.432306610 H10 H 0.773499120 1.059111120 -0.595610280 H11 H 0.831935420 1.145028300 -0.665701720 H12 H 0.848311800 1.016117250 -0.008908020 H13 H 0.986188600 1.012384300 -0.272741580 H14 H 1.044542370 1.184808330 -0.067865190 H15 H 1.052598070 0.973429400 -0.022439260 H16 H 1.020462730 1.094250920 0.152955690 H17 H 0.770006730 1.478601970 -0.150793280 H18 H 0.825116880 1.597263470 -0.188989190 H19 H 0.800758390 1.569702690 0.054135920 H20 H 0.782247380 0.753716770 -0.535668280 H21 H 0.845417450 0.680072970 -0.545390600 H22 H 0.821151730 0.800526270 -0.745220390 #END data_-90.314_art_1_4531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.2088 _cell_length_b 9.1178 _cell_length_c 13.7112 _cell_angle_alpha 157.217 _cell_angle_beta 77.8523 _cell_angle_gamma 114.8245 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.118149940 0.015192900 0.827406420 O2 O 0.190436660 0.049329550 0.742272380 O3 O 0.224876370 0.803392390 1.302967700 O4 O 0.463953680 0.869488810 1.333813770 O5 O 0.668782220 0.837137830 1.327461050 C1 C 0.236538460 0.635499610 0.981280410 C2 C 0.089912080 0.637979070 1.041074450 C3 C -0.021492880 0.283275240 0.921622910 C4 C 0.073987140 0.328428880 1.027596630 C5 C 0.362999930 0.875987030 1.279609110 C6 C 0.315888010 0.538321570 0.993863150 C7 C 0.467134660 0.556860690 0.948939280 C8 C 0.596687040 1.021915210 1.160859670 C9 C 0.517296420 1.093672660 1.130593610 C10 C 0.366934800 1.086432770 1.178607330 C11 C 0.533376170 0.440166440 0.954679830 C12 C 0.565872140 0.737071090 1.221517730 C13 C 0.683715100 0.441399540 0.908830150 C14 C 0.290141810 1.143417320 1.134910940 C15 C -0.022765420 0.220322870 1.070481770 H1 H 0.419071830 0.270529520 0.727798160 H2 H 0.699106330 1.015984680 1.115624250 H3 H 0.652776980 1.322057510 1.386376630 H4 H 0.610646230 1.428105010 1.284630160 H5 H 0.476746730 0.814961870 0.912034740 H6 H 0.413116780 1.392449830 1.406370150 H7 H 0.186113530 0.332468760 0.754490370 H8 H 0.139861010 0.991762530 1.276557550 H9 H 0.010415420 0.571086620 0.950117990 H10 H -0.113628670 0.342782330 0.992604130 H11 H -0.090342890 -0.080352350 0.683664770 H12 H 0.437163960 1.238191010 1.463012190 H13 H 0.429733620 0.082195170 0.773953290 H14 H 0.655930750 0.210100090 0.709387850 H15 H 0.713971120 0.316302850 0.890198900 H16 H 0.794854670 0.794889450 1.090915590 H17 H 0.193494160 1.186060470 1.194835220 H18 H 0.234361370 0.836394620 0.907326890 H19 H 0.386071500 1.454470590 1.268856150 H20 H -0.038104610 0.497209040 1.255815550 H21 H 0.046855630 0.214276990 1.116350820 H22 H -0.145276840 -0.119916800 0.875878380 #END data_-90.279_art_4_5269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.7706 _cell_length_b 6.4572 _cell_length_c 26.3212 _cell_angle_alpha 90.0 _cell_angle_beta 159.6379 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.271916630 -0.966415070 -0.841215150 O2 O -1.227476120 -0.768801610 -0.795477790 O3 O -1.288344880 -1.162684820 -0.775148100 O4 O -0.784416810 -1.091728100 -0.548423530 O5 O -0.302918010 -1.041621720 -0.345460450 C1 C -1.429100690 -0.724428790 -0.803250730 C2 C -1.699139480 -0.872812700 -0.933001100 C3 C -1.738522260 -0.969714900 -1.003852180 C4 C -1.460720390 -1.090953780 -0.896494830 C5 C -1.070487780 -1.023295050 -0.659110160 C6 C -1.148849770 -0.796094550 -0.706392800 C7 C -0.873087370 -0.656223090 -0.572689880 C8 C -0.802863990 -0.631114830 -0.483915840 C9 C -1.077337010 -0.547955040 -0.580111280 C10 C -1.358516620 -0.684316460 -0.714293770 C11 C -0.610871900 -0.734919580 -0.486554380 C12 C -0.546288590 -0.964751190 -0.450286110 C13 C -0.321991990 -0.606947570 -0.350864410 C14 C -1.626936960 -0.588141170 -0.808240480 C15 C -1.533528410 -1.278811050 -0.961930920 H1 H -0.936435110 -0.503130510 -0.616100890 H2 H -0.613821130 -0.524607700 -0.393286390 H3 H -0.730012790 -0.778804620 -0.434228190 H4 H -1.024778230 -0.532710620 -0.515739420 H5 H -1.128379200 -0.391215600 -0.617032720 H6 H -1.311014720 -0.834526410 -0.674770680 H7 H -1.487883980 -0.574957530 -0.847207630 H8 H -1.679841090 -0.998826650 -0.896628930 H9 H -1.905955170 -0.789513390 -1.017781410 H10 H -1.928513600 -1.077104250 -1.088468530 H11 H -1.793406750 -0.852779790 -1.057338380 H12 H -1.057142960 -1.044177880 -0.611947600 H13 H -0.691351750 -0.724656160 -0.562473150 H14 H -0.369360270 -0.443430760 -0.379699250 H15 H -0.156858820 -0.660610090 -0.303370350 H16 H -0.219228970 -0.620684600 -0.266590580 H17 H -1.822442620 -0.690480720 -0.896620580 H18 H -1.694779330 -0.441999900 -0.856853400 H19 H -1.567054590 -0.554810890 -0.741544290 H20 H -1.639048900 -1.396182160 -0.986017490 H21 H -1.326274680 -1.342057490 -0.883495880 H22 H -1.686577490 -1.236567040 -1.062269330 #END data_-90.242_art_5_4350 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 9.5978 _cell_length_b 9.0399 _cell_length_c 17.8712 _cell_angle_alpha 90.0 _cell_angle_beta 102.9972 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.986549830 0.820402810 0.831997800 O2 O 0.905247450 0.935325830 0.784178860 O3 O 1.209274090 0.911458130 0.826162520 O4 O 1.139794080 0.817385140 0.704703600 O5 O 1.063996130 0.691963760 0.597457960 C1 C 1.010468460 1.176249100 0.783829570 C2 C 1.100606950 1.169689420 0.867178030 C3 C 1.082741470 1.030876810 0.913835380 C4 C 1.113148850 0.884190990 0.876096920 C5 C 1.141448690 0.948053880 0.750954830 C6 C 0.994789830 1.021835090 0.744632840 C7 C 0.911335600 1.026952150 0.660458960 C8 C 0.975567370 1.141538940 0.614327700 C9 C 0.981364300 1.294536940 0.651667340 C10 C 1.065890810 1.296139770 0.735659770 C11 C 0.897004240 0.868727960 0.627434360 C12 C 1.038991250 0.786975970 0.639460090 C13 C 0.814148750 0.858127790 0.543748130 C14 C 1.063016040 1.451326390 0.770187030 C15 C 1.180228970 0.764630600 0.932270390 H1 H 0.803231730 1.064610520 0.661789200 H2 H 0.910624700 1.146633070 0.555734280 H3 H 1.082871300 1.107833240 0.609226230 H4 H 1.028522710 1.374606610 0.618587360 H5 H 0.871819840 1.332618230 0.649329210 H6 H 1.177870660 1.270192660 0.735941140 H7 H 0.900474640 1.205977520 0.785851280 H8 H 1.213740730 1.179438610 0.866057260 H9 H 1.075023760 1.266029860 0.898489370 H10 H 1.157587140 1.039464110 0.969687940 H11 H 0.975306560 1.023962220 0.924586940 H12 H 1.212632290 1.025468080 0.731094210 H13 H 0.837862060 0.806529170 0.662937680 H14 H 0.709741240 0.911511210 0.536647830 H15 H 0.797752160 0.742586880 0.526698000 H16 H 0.871684000 0.910239410 0.504528030 H17 H 1.133338390 1.460275560 0.827222970 H18 H 0.954638060 1.480773350 0.774935290 H19 H 1.097733260 1.534028850 0.733589490 H20 H 1.288928620 0.797823900 0.959877530 H21 H 1.184520180 0.661339910 0.901373020 H22 H 1.118214550 0.748612070 0.975865540 #END data_-90.189_art_5_3099 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 32.9899 _cell_length_b 8.7976 _cell_length_c 9.4013 _cell_angle_alpha 90.0 _cell_angle_beta 146.953 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.692102930 0.536170150 0.433641390 O2 O 0.714501580 0.403955950 0.416910750 O3 O 0.565773950 0.505237860 0.025351290 O4 O 0.599585920 0.590471000 -0.095664530 O5 O 0.642067740 0.704084750 -0.163285800 C1 C 0.630799200 0.191960900 0.155595200 C2 C 0.594494620 0.215633610 0.196239540 C3 C 0.625883700 0.345338200 0.380233310 C4 C 0.624071970 0.502694420 0.302027820 C5 C 0.587822470 0.456909940 -0.044678770 C6 C 0.653468300 0.344864860 0.151831250 C7 C 0.686421930 0.324477480 0.099050290 C8 C 0.634226200 0.231213880 -0.149994210 C9 C 0.616605590 0.077242310 -0.133776700 C10 C 0.582255860 0.091234840 -0.085641930 C11 C 0.709549690 0.481028010 0.108180960 C12 C 0.647915790 0.599300800 -0.065152690 C13 C 0.744178400 0.476419720 0.061365300 C14 C 0.568513440 -0.066994870 -0.062392270 C15 C 0.610479890 0.635053550 0.362058070 H1 H 0.737526520 0.258059820 0.263392170 H2 H 0.660499040 0.213671500 -0.176189430 H3 H 0.582630050 0.293790950 -0.322857960 H4 H 0.578869470 0.012748100 -0.313363570 H5 H 0.667992550 0.010321860 0.024626010 H6 H 0.527899820 0.146883390 -0.257071360 H7 H 0.683925230 0.132884000 0.327489900 H8 H 0.535009210 0.236139010 0.006530610 H9 H 0.599292740 0.110253010 0.271153870 H10 H 0.592536840 0.352111990 0.379192520 H11 H 0.683158150 0.322732730 0.580953690 H12 H 0.539524660 0.400370230 -0.233005620 H13 H 0.751522200 0.524325800 0.305918670 H14 H 0.790518880 0.396013260 0.195188610 H15 H 0.764899210 0.588576950 0.093296710 H16 H 0.703858270 0.443050550 -0.138231800 H17 H 0.537578800 -0.061883640 -0.053608230 H18 H 0.621145300 -0.125585670 0.113019840 H19 H 0.536460880 -0.137135470 -0.230556190 H20 H 0.553579300 0.628653090 0.234391940 H21 H 0.617527320 0.741655010 0.325203120 H22 H 0.649158040 0.630908250 0.565156120 #END data_-90.187_art_19_5361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.8836 _cell_length_b 9.3935 _cell_length_c 12.8379 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.683378050 0.647563750 1.038893200 O2 O 0.698878720 0.623078590 1.149760610 O3 O 0.807087230 0.825163480 1.024345000 O4 O 0.680516050 0.948606800 1.110547020 O5 O 0.540486420 1.053294090 1.172825390 C1 C 0.867389530 0.667354310 1.222824740 C2 C 0.929543820 0.631255440 1.123228110 C3 C 0.866558590 0.578690430 1.029064490 C4 C 0.780246470 0.682155730 0.993729890 C5 C 0.772516800 0.863407160 1.123449110 C6 C 0.760483370 0.735634750 1.197463160 C7 C 0.699467760 0.778710730 1.295466230 C8 C 0.765142820 0.873828630 1.367157900 C9 C 0.867117220 0.800048930 1.396122030 C10 C 0.932125400 0.756881100 1.300789060 C11 C 0.593514740 0.840469170 1.262725260 C12 C 0.601958350 0.958079380 1.181573190 C13 C 0.524247320 0.886275050 1.353625850 C14 C 1.031165830 0.679244980 1.335382070 C15 C 0.760848300 0.684285480 0.877229060 H1 H 0.683897330 0.679498270 1.337795750 H2 H 0.721177130 0.897798020 1.437780400 H3 H 0.781034040 0.976746940 1.330004920 H4 H 0.913430170 0.869561950 1.446377250 H5 H 0.849747160 0.704515640 1.442238880 H6 H 0.956148720 0.855005570 1.260892230 H7 H 0.847095050 0.567081700 1.261742820 H8 H 0.973042110 0.725682620 1.099073900 H9 H 0.987058840 0.549775590 1.142119110 H10 H 0.920290400 0.564204360 0.963981330 H11 H 0.830612740 0.475483760 1.044416940 H12 H 0.831116780 0.935635530 1.154728330 H13 H 0.553979210 0.754362080 1.220831440 H14 H 0.515061280 0.798672150 1.408969050 H15 H 0.447821620 0.916849560 1.325006320 H16 H 0.556114570 0.977919040 1.395034560 H17 H 1.084051040 0.659305070 1.270570620 H18 H 1.012413010 0.576688090 1.371358220 H19 H 1.073207280 0.742618580 1.393045730 H20 H 0.827822110 0.731827910 0.838564550 H21 H 0.692413260 0.748659380 0.860583440 H22 H 0.749180020 0.576340220 0.848077740 #END data_-90.167_art_4_5187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.3071 _cell_length_b 7.3583 _cell_length_c 7.5141 _cell_angle_alpha 90.0 _cell_angle_beta 107.0791 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.248544410 0.409159880 0.916202120 O2 O 0.226370790 0.511366350 0.742941840 O3 O 0.272442480 0.661210720 1.108696280 O4 O 0.412836670 0.673526670 1.022398330 O5 O 0.550919650 0.635690560 0.952786810 C1 C 0.152246240 0.805711670 0.730486050 C2 C 0.096508640 0.764291880 0.873707280 C3 C 0.104720620 0.569431430 0.950600470 C4 C 0.210813440 0.505540100 1.042703130 C5 C 0.313282620 0.736091270 0.978021380 C6 C 0.251330740 0.702917550 0.775567180 C7 C 0.310172540 0.748933810 0.640007960 C8 C 0.323361220 0.955264560 0.626868240 C9 C 0.224179750 1.051814320 0.570813820 C10 C 0.162966160 1.012854300 0.703904460 C11 C 0.405175210 0.636181000 0.691627160 C12 C 0.463723810 0.651815970 0.896005990 C13 C 0.470289750 0.667889440 0.565269520 C14 C 0.063413410 1.108453670 0.635822440 C15 C 0.223178820 0.378581800 1.206995910 H1 H 0.265682760 0.702127780 0.502577720 H2 H 0.361942560 0.983664030 0.524206660 H3 H 0.369669020 1.009635270 0.759470530 H4 H 0.234796370 1.198685050 0.563701940 H5 H 0.182726880 1.008800790 0.429771420 H6 H 0.201949860 1.071079480 0.840180080 H7 H 0.109931380 0.749540750 0.595522130 H8 H 0.122170240 0.857210190 0.991687140 H9 H 0.019040130 0.794204550 0.810306620 H10 H 0.065579930 0.563933320 1.055503500 H11 H 0.069915930 0.471511120 0.842114660 H12 H 0.318201560 0.882056690 1.005114770 H13 H 0.381657450 0.493683610 0.677391600 H14 H 0.428362140 0.648210080 0.419402160 H15 H 0.531267400 0.572612360 0.599972510 H16 H 0.501260820 0.804652940 0.581241290 H17 H 0.021820300 1.098531280 0.736174110 H18 H 0.018965670 1.049892410 0.504121860 H19 H 0.073205480 1.252874430 0.611978500 H20 H 0.209846480 0.454393720 1.321942290 H21 H 0.297766740 0.326328490 1.250996200 H22 H 0.171655120 0.265714330 1.169216490 #END data_-90.147_art_92_6440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 6.6166 _cell_length_b 6.6166 _cell_length_c 67.9798 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -4.805230700 -2.148728680 0.584677390 O2 O -4.858017130 -2.319560780 0.572204380 O3 O -5.122737130 -2.001931030 0.584106620 O4 O -5.018626280 -1.925117620 0.552916830 O5 O -4.870673080 -1.831818460 0.525311810 C1 C -5.200205670 -2.440401220 0.572578730 C2 C -5.245210520 -2.381166100 0.594142030 C3 C -5.069125520 -2.289774300 0.605915510 C4 C -4.974731250 -2.099812590 0.596415620 C5 C -5.125790360 -2.070673350 0.564708870 C6 C -5.052247580 -2.290133920 0.562520670 C7 C -5.013004190 -2.340659620 0.540774170 C8 C -5.212166530 -2.361094020 0.529317780 C9 C -5.349615300 -2.519352540 0.538863360 C10 C -5.396597540 -2.474045100 0.560569110 C11 C -4.859730870 -2.188354650 0.532290880 C12 C -4.918017300 -1.968895930 0.535909750 C13 C -4.805505710 -2.223484790 0.510668320 C14 C -5.528742900 -2.642018960 0.569364690 C15 C -4.898994160 -1.943356090 0.610955550 H1 H -4.939582720 -2.489360750 0.540682230 H2 H -5.179402680 -2.404830930 0.514152640 H3 H -5.290446350 -2.215165540 0.528447870 H4 H -5.491494920 -2.530861920 0.530652270 H5 H -5.276905190 -2.668169190 0.537832580 H6 H -5.484616480 -2.333293620 0.561088500 H7 H -5.116790000 -2.583823840 0.572653780 H8 H -5.369944550 -2.272630920 0.594315130 H9 H -5.298390540 -2.514918290 0.602018540 H10 H -5.126606840 -2.247505280 0.620425640 H11 H -4.948320860 -2.399786530 0.608215550 H12 H -5.283091300 -2.061157870 0.559956800 H13 H -4.722001830 -2.207516450 0.541072870 H14 H -4.755234390 -2.379277030 0.508449420 H15 H -4.684181420 -2.121848540 0.506246790 H16 H -4.933532870 -2.194549190 0.500932830 H17 H -5.581425690 -2.605360430 0.584157620 H18 H -5.445383160 -2.784821910 0.570139730 H19 H -5.662270290 -2.667233730 0.560209070 H20 H -5.028367370 -1.875765830 0.618421740 H21 H -4.817244130 -1.825243270 0.603097280 H22 H -4.799590820 -2.013534120 0.621791560 #END data_-90.147_art_92_626 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 6.6166 _cell_length_b 6.6166 _cell_length_c 67.9798 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.305230390 1.351271960 0.665322590 O2 O 0.358016720 1.180439930 0.677795610 O3 O 0.622736780 1.498069570 0.665893370 O4 O 0.518625680 1.574883110 0.697083170 O5 O 0.370672270 1.668182380 0.724688180 C1 C 0.700205220 1.059599510 0.677421280 C2 C 0.745210250 1.118834510 0.655857980 C3 C 0.569125350 1.210226250 0.644084480 C4 C 0.474731020 1.400187970 0.653584370 C5 C 0.625789860 1.429327340 0.685291130 C6 C 0.552247060 1.209866830 0.687479330 C7 C 0.513003490 1.159341240 0.709225840 C8 C 0.712165730 1.138906880 0.720682250 C9 C 0.849614570 0.980648350 0.711136680 C10 C 0.896596970 1.025955670 0.689430920 C11 C 0.359730120 1.311646220 0.717709110 C12 C 0.418016580 1.531104890 0.714090240 C13 C 0.305504790 1.276516190 0.739331680 C14 C 1.028742390 0.857981800 0.680635360 C15 C 0.398994050 1.556644390 0.639044430 H1 H 0.439582040 1.010640140 0.709317770 H2 H 0.679401760 1.095170050 0.735847390 H3 H 0.790445530 1.284835340 0.721552160 H4 H 0.991494100 0.969138990 0.719347780 H5 H 0.776904450 0.831831720 0.712167450 H6 H 0.984615900 1.166707120 0.688911540 H7 H 0.616789560 0.916176910 0.677346230 H8 H 0.869944260 1.227369670 0.655684880 H9 H 0.798390330 0.985082310 0.647981480 H10 H 0.626606790 1.252495190 0.629574350 H11 H 0.448320730 1.100214040 0.641784430 H12 H 0.783090730 1.438842840 0.690043210 H13 H 0.222001180 1.292484390 0.708927120 H14 H 0.255233460 1.120723990 0.741550580 H15 H 0.184180480 1.378152450 0.743753190 H16 H 0.433531860 1.305451820 0.749067170 H17 H 1.081425300 0.894640260 0.665842420 H18 H 0.945382670 0.715178870 0.679860310 H19 H 1.162269700 0.832767070 0.689790990 H20 H 0.528367310 1.624234600 0.631578240 H21 H 0.317243970 1.674757230 0.646902680 H22 H 0.299590820 1.486466330 0.628208400 #END data_-90.132_art_19_377 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 16.4854 _cell_length_b 9.0018 _cell_length_c 10.6359 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.661444480 0.038331800 0.164044960 O2 O 0.674895480 -0.073989390 0.067835790 O3 O 0.607089430 -0.122973300 0.311119330 O4 O 0.500398430 -0.110049540 0.174179550 O5 O 0.400273680 -0.055922390 0.044611180 C1 C 0.700804830 -0.325030700 0.132764890 C2 C 0.742498320 -0.284784780 0.258464010 C3 C 0.754143440 -0.118440670 0.285810620 C4 C 0.674798300 -0.027162870 0.283092970 C5 C 0.572769920 -0.191256500 0.206075660 C6 C 0.633167490 -0.212375020 0.097242120 C7 C 0.588232920 -0.254240330 -0.024400130 C8 C 0.555987210 -0.414251440 -0.018422970 C9 C 0.624851930 -0.523741590 0.008890750 C10 C 0.670962360 -0.488381150 0.130922920 C11 C 0.524575200 -0.133831020 -0.054201290 C12 C 0.468656500 -0.099569520 0.055960720 C13 C 0.475940360 -0.161485290 -0.174553800 C14 C 0.740733620 -0.599078460 0.150028440 C15 C 0.672054970 0.100625310 0.375905370 H1 H 0.633779650 -0.250205500 -0.099556580 H2 H 0.527307490 -0.442441190 -0.107896750 H3 H 0.508407690 -0.424482310 0.053201330 H4 H 0.600848730 -0.636981340 0.014006300 H5 H 0.667779810 -0.522453930 -0.070050630 H6 H 0.628492340 -0.502930750 0.209607570 H7 H 0.745581180 -0.312736250 0.057076080 H8 H 0.707362730 -0.332691000 0.335739580 H9 H 0.802101870 -0.337749820 0.261289800 H10 H 0.780657180 -0.107957210 0.379638180 H11 H 0.796520910 -0.067494050 0.219673730 H12 H 0.551828210 -0.299967000 0.237924680 H13 H 0.559032230 -0.030600650 -0.066369160 H14 H 0.516891350 -0.179310910 -0.254025600 H15 H 0.437519470 -0.066044780 -0.195087750 H16 H 0.436247730 -0.258059620 -0.165984360 H17 H 0.769830430 -0.586463860 0.241602690 H18 H 0.787288310 -0.584956220 0.077529660 H19 H 0.718354110 -0.713194250 0.143775090 H20 H 0.669203600 0.055666220 0.471064190 H21 H 0.617961280 0.167332150 0.358854310 H22 H 0.726028400 0.169897440 0.366374930 #END data_-90.033_art_19_4066 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.0338 _cell_length_b 11.9886 _cell_length_c 12.8491 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.727106140 0.192881090 -0.014064510 O2 O 0.652647640 0.144949720 -0.100385440 O3 O 0.855786440 0.310672950 -0.115448090 O4 O 0.954201160 0.144136380 -0.155669260 O5 O 1.050521440 -0.020835680 -0.165285590 C1 C 0.616651360 0.256746030 -0.252880140 C2 C 0.615014630 0.370368870 -0.195942080 C3 C 0.627477540 0.366981960 -0.076728690 C4 C 0.753285800 0.306149430 -0.036927390 C5 C 0.852724810 0.222472340 -0.186226970 C6 C 0.712832350 0.172150900 -0.200410760 C7 C 0.720893960 0.060334480 -0.258706270 C8 C 0.754368450 0.078048690 -0.374231460 C9 C 0.653061640 0.156212730 -0.425458130 C10 C 0.642747200 0.270169860 -0.371170560 C11 C 0.814545430 -0.019103520 -0.199098780 C12 C 0.949788280 0.032159990 -0.174665320 C13 C 0.830153190 -0.134498860 -0.248623710 C14 C 0.536328240 0.342552530 -0.424185400 C15 C 0.812027440 0.354124220 0.062177010 H1 H 0.620575330 0.024117740 -0.254932470 H2 H 0.754105210 -0.002391040 -0.414184690 H3 H 0.855472690 0.111567630 -0.383247470 H4 H 0.678894650 0.168827850 -0.507400930 H5 H 0.554647350 0.116146430 -0.424798340 H6 H 0.738970870 0.312752550 -0.380677630 H7 H 0.518107630 0.218160790 -0.243829010 H8 H 0.696242650 0.421921450 -0.226157780 H9 H 0.522502700 0.413768880 -0.215216030 H10 H 0.631009560 0.453033610 -0.048635200 H11 H 0.540801170 0.327457130 -0.040870760 H12 H 0.886373620 0.256960170 -0.260331070 H13 H 0.769060300 -0.029933310 -0.122141450 H14 H 0.732411360 -0.172448450 -0.261445440 H15 H 0.887948390 -0.188711470 -0.197691830 H16 H 0.882488840 -0.130501750 -0.323035820 H17 H 0.535263460 0.427781290 -0.394298520 H18 H 0.436762540 0.307077940 -0.412953060 H19 H 0.554620010 0.347204370 -0.507970190 H20 H 0.853743410 0.436185820 0.045255130 H21 H 0.891523350 0.299811340 0.090072000 H22 H 0.735257370 0.361963240 0.121886860 #END data_-90.012_art_19_1801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.7872 _cell_length_b 14.1729 _cell_length_c 12.3828 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.615064520 0.591417760 0.818519550 O2 O 0.458029830 0.558750110 0.819232800 O3 O 0.701078080 0.485091450 0.946619120 O4 O 0.567001270 0.584907260 1.056134480 O5 O 0.459750860 0.700571110 1.147697940 C1 C 0.408297190 0.396417370 0.862105320 C2 C 0.559552720 0.357239750 0.816695110 C3 C 0.666246490 0.428769130 0.762107120 C4 C 0.711423730 0.512799840 0.834831300 C5 C 0.558380960 0.499733800 0.993064860 C6 C 0.427463980 0.496827770 0.910616710 C7 C 0.280024690 0.535323590 0.960946620 C8 C 0.213493610 0.465574110 1.043394820 C9 C 0.186905930 0.368911340 0.991484690 C10 C 0.331633640 0.326400780 0.941480890 C11 C 0.308717470 0.636055720 1.003280590 C12 C 0.446933750 0.643265360 1.076950930 C13 C 0.169579450 0.683139460 1.054560120 C14 C 0.295595140 0.231377560 0.887718040 C15 C 0.871355560 0.549674530 0.816490330 H1 H 0.198101580 0.541166800 0.894401670 H2 H 0.105977150 0.493242900 1.074375530 H3 H 0.288846410 0.458612950 1.113605900 H4 H 0.140852340 0.319799380 1.051396020 H5 H 0.099798240 0.375763190 0.928381250 H6 H 0.412211020 0.312588810 1.007487790 H7 H 0.329729180 0.407041680 0.794256670 H8 H 0.622474310 0.323357330 0.882336270 H9 H 0.533781340 0.301902600 0.758052210 H10 H 0.770277330 0.391541190 0.739010380 H11 H 0.616246180 0.457294920 0.688237630 H12 H 0.542989680 0.442853810 1.051489520 H13 H 0.341798820 0.677550180 0.932297970 H14 H 0.073062530 0.681212190 0.998848760 H15 H 0.194843370 0.756501190 1.073777930 H16 H 0.136100530 0.648629990 1.129732500 H17 H 0.398032450 0.194806970 0.860605440 H18 H 0.221196450 0.241095580 0.817622480 H19 H 0.236800660 0.184779290 0.944402690 H20 H 0.952744900 0.496796750 0.844139170 H21 H 0.887917950 0.614222200 0.862924490 H22 H 0.890041210 0.563927800 0.730908790 #END data_-90.009_art_4_3330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.5377 _cell_length_b 6.6005 _cell_length_c 13.2676 _cell_angle_alpha 90.0 _cell_angle_beta 99.994 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.076854090 0.797211150 0.237643580 O2 O -0.231914150 0.866574940 0.185857900 O3 O -0.046888300 1.043126930 0.363920950 O4 O -0.005382900 1.237086150 0.228202040 O5 O 0.063643170 1.382967070 0.092962820 C1 C -0.404076220 1.033115000 0.284903500 C2 C -0.343356330 0.919245340 0.385989730 C3 C -0.217671100 0.753922540 0.382171440 C4 C -0.066914520 0.829142010 0.343947250 C5 C -0.123536880 1.167079140 0.285406100 C6 C -0.270233270 1.066849600 0.220857910 C7 C -0.326176680 1.188443680 0.122322940 C8 C -0.404767500 1.388654700 0.145375510 C9 C -0.542602590 1.349716940 0.202880670 C10 C -0.492449210 1.231444470 0.303117610 C11 C -0.187486130 1.207866590 0.062428830 C12 C -0.035205880 1.288126580 0.126966010 C13 C -0.228259100 1.324423150 -0.038469430 C14 C -0.637127590 1.191686830 0.354733830 C15 C 0.085837520 0.725679650 0.393319640 H1 H -0.418006280 1.095774010 0.075624900 H2 H -0.448731150 1.467380170 0.073605990 H3 H -0.317418970 1.490550230 0.189858640 H4 H -0.596406880 1.493709630 0.219567850 H5 H -0.635911660 1.264439040 0.153039640 H6 H -0.409489470 1.327240020 0.355109470 H7 H -0.489356570 0.934826700 0.236204990 H8 H -0.293564720 1.029503270 0.444422650 H9 H -0.444716750 0.849329330 0.412686120 H10 H -0.181676650 0.694679850 0.459706440 H11 H -0.266295820 0.627152000 0.333713920 H12 H -0.161107840 1.301572790 0.322748340 H13 H -0.156566980 1.052137360 0.044724690 H14 H -0.333734890 1.259411550 -0.086025180 H15 H -0.129446990 1.316529920 -0.080409290 H16 H -0.250842740 1.484528940 -0.026030380 H17 H -0.603730400 1.125577030 0.430849890 H18 H -0.721054620 1.088419190 0.308653890 H19 H -0.700225480 1.333145900 0.363227100 H20 H 0.113789450 0.771056110 0.473505400 H21 H 0.182666740 0.772920770 0.354788250 H22 H 0.072454720 0.561371480 0.388469580 #END data_-89.954_art_19_3774 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 15.9203 _cell_length_b 11.8042 _cell_length_c 7.9713 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.504943940 0.429137780 0.815038480 O2 O 0.591187160 0.424956820 0.754750070 O3 O 0.464463970 0.258664010 0.696451060 O4 O 0.470836110 0.367694200 0.459696500 O5 O 0.463720910 0.493663370 0.255977830 C1 C 0.655441030 0.243156170 0.712327200 C2 C 0.605694890 0.180710510 0.850918410 C3 C 0.545183750 0.252993760 0.956442300 C4 C 0.478740550 0.317495610 0.852366540 C5 C 0.517484980 0.291791190 0.566037570 C6 C 0.602545400 0.337754940 0.627396350 C7 C 0.649422410 0.397329740 0.483641400 C8 C 0.682918050 0.311240980 0.355444050 C9 C 0.739090570 0.223253300 0.441095150 C10 C 0.694705230 0.159685380 0.584205770 C11 C 0.593350290 0.491991480 0.411455270 C12 C 0.505597050 0.451677490 0.364598350 C13 C 0.633271780 0.559148720 0.267817800 C14 C 0.755413000 0.075965980 0.668033200 C15 C 0.394185330 0.330512690 0.937822630 H1 H 0.703991810 0.438643630 0.541335120 H2 H 0.718660090 0.355779400 0.258810980 H3 H 0.630969060 0.269047890 0.290020000 H4 H 0.761826150 0.161972220 0.348538150 H5 H 0.794998090 0.265827530 0.491451590 H6 H 0.643419780 0.109934400 0.528639350 H7 H 0.707211130 0.289446410 0.772137830 H8 H 0.569354510 0.112379750 0.793200750 H9 H 0.650210070 0.140314930 0.936378790 H10 H 0.512154400 0.196418710 1.042752430 H11 H 0.578992510 0.314928820 1.032645340 H12 H 0.528149870 0.215962370 0.490607050 H13 H 0.582065470 0.550461130 0.515985700 H14 H 0.694644650 0.591905740 0.305821110 H15 H 0.593222760 0.630323240 0.233554750 H16 H 0.641512720 0.507396240 0.155484280 H17 H 0.723955850 0.021533150 0.759185340 H18 H 0.806006520 0.120996430 0.733030450 H19 H 0.784350060 0.020973000 0.573975650 H20 H 0.364343840 0.247510770 0.946420380 H21 H 0.354307990 0.386337530 0.863456320 H22 H 0.402072330 0.365598920 1.063492510 #END data_-89.950_art_4_1590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.558 _cell_length_b 12.734 _cell_length_c 6.4702 _cell_angle_alpha 90.0 _cell_angle_beta 90.5477 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.708724940 0.147654550 0.368468960 O2 O 0.760255160 0.252369250 0.417566630 O3 O 0.731795140 0.082160690 0.700788030 O4 O 0.962369420 0.087295420 0.610319020 O5 O 1.172741840 0.077985510 0.474684750 C1 C 0.725574560 0.319612080 0.760004830 C2 C 0.588143820 0.259401200 0.801202550 C3 C 0.529709110 0.192668340 0.622161550 C4 C 0.633139810 0.109726140 0.539794880 C5 C 0.851321770 0.144990640 0.707311020 C6 C 0.826763680 0.256130340 0.620996800 C7 C 0.966938180 0.312388800 0.586225900 C8 C 1.036001210 0.343744610 0.792603840 C9 C 0.937088730 0.411736980 0.920636880 C10 C 0.795996290 0.358311950 0.963033820 C11 C 1.057890780 0.245463980 0.441321920 C12 C 1.073080940 0.131893290 0.511535900 C13 C 1.200535570 0.293529010 0.392062080 C14 C 0.700517200 0.432137650 1.085397990 C15 C 0.565381700 0.008653300 0.465718170 H1 H 0.941429330 0.385138890 0.503150520 H2 H 1.132291300 0.387102740 0.762380340 H3 H 1.067429680 0.273895410 0.880841370 H4 H 0.987204650 0.432626110 1.067842830 H5 H 0.917957070 0.485937360 0.838629010 H6 H 0.816684060 0.289221720 1.060411140 H7 H 0.700193120 0.389264220 0.666958230 H8 H 0.604111390 0.207701060 0.934406150 H9 H 0.507558750 0.315768590 0.845200790 H10 H 0.436950030 0.151543790 0.677772630 H11 H 0.496448310 0.241563980 0.491970430 H12 H 0.881349430 0.150649160 0.870129940 H13 H 0.997958450 0.239136780 0.296453410 H14 H 1.187599480 0.373444140 0.333010890 H15 H 1.253271660 0.246634400 0.275472050 H16 H 1.269097760 0.296164470 0.527920140 H17 H 0.604893500 0.393293720 1.135698530 H18 H 0.670465960 0.500454960 0.992183170 H19 H 0.754724210 0.461070310 1.223676210 H20 H 0.523620640 -0.033206490 0.598701890 H21 H 0.643657610 -0.040559280 0.391695660 H22 H 0.480720140 0.025614050 0.356396230 #END data_-89.906_art_19_2110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.5857 _cell_length_b 10.529 _cell_length_c 10.4699 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.550214030 0.459886620 0.513797180 O2 O 0.529630770 0.510139250 0.640092130 O3 O 0.509626910 0.252482600 0.560493210 O4 O 0.645111860 0.263821870 0.669768790 O5 O 0.785415900 0.287920860 0.744284950 C1 C 0.412244150 0.408881390 0.764548160 C2 C 0.353826350 0.363998120 0.649866320 C3 C 0.387136160 0.404055050 0.516501560 C4 C 0.486348100 0.362810180 0.485656720 C5 C 0.547359080 0.280007280 0.679758900 C6 C 0.516403010 0.409123490 0.733399780 C7 C 0.576116440 0.447584830 0.848095220 C8 C 0.554116810 0.366072870 0.965919180 C9 C 0.452039010 0.374034510 0.999120990 C10 C 0.389182230 0.334368540 0.888196450 C11 C 0.677581630 0.449427570 0.806906170 C12 C 0.708230490 0.327276070 0.741863310 C13 C 0.744593320 0.487905560 0.912569740 C14 C 0.288129970 0.348928270 0.926553240 C15 C 0.503068980 0.329323990 0.346722530 H1 H 0.557035910 0.545787980 0.870999510 H2 H 0.594952560 0.399049910 1.046863330 H3 H 0.574051470 0.266834900 0.950014870 H4 H 0.437283550 0.314629060 1.082445730 H5 H 0.435458360 0.471909390 1.027038080 H6 H 0.401359630 0.233095280 0.869295540 H7 H 0.396522780 0.509286970 0.782413710 H8 H 0.349639490 0.260267130 0.651752180 H9 H 0.283871330 0.399098230 0.661952350 H10 H 0.341629900 0.360541620 0.445965970 H11 H 0.382833210 0.506815780 0.503477720 H12 H 0.524102860 0.204659560 0.743624820 H13 H 0.681871100 0.520430290 0.730489010 H14 H 0.724052580 0.578649850 0.954564140 H15 H 0.813495050 0.497793160 0.873637160 H16 H 0.747961270 0.416935270 0.988466450 H17 H 0.241586010 0.310051850 0.854875880 H18 H 0.270533290 0.449080730 0.940687630 H19 H 0.274711880 0.299230140 1.016336840 H20 H 0.466303380 0.241886840 0.324275540 H21 H 0.576155120 0.313948810 0.331293100 H22 H 0.478900200 0.405525520 0.284616840 #END data_-89.888_art_4_4380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 17.2749 _cell_length_b 7.1894 _cell_length_c 7.8655 _cell_angle_alpha 90.0 _cell_angle_beta 49.0974 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.291881260 -0.008679240 1.126315200 O2 O 0.328362370 0.084078250 0.920920090 O3 O 0.165019580 0.206259690 1.369287150 O4 O 0.305819570 0.376643290 1.241829790 O5 O 0.449228430 0.498314890 1.133230470 C1 C 0.209253530 0.265382210 0.928968730 C2 C 0.113444750 0.149062720 1.112025870 C3 C 0.131108860 -0.024147390 1.197439410 C4 C 0.184685830 0.016494680 1.291540850 C5 C 0.236222690 0.334289290 1.205314410 C6 C 0.287623580 0.272062870 0.964809600 C7 C 0.381272870 0.394441940 0.790870100 C8 C 0.348601080 0.590111640 0.780938430 C9 C 0.276505800 0.579580120 0.731375280 C10 C 0.180520560 0.461262550 0.902933380 C11 C 0.456009140 0.387176110 0.834983660 C12 C 0.405314450 0.430266750 1.077681190 C13 C 0.553625560 0.502197040 0.670802070 C14 C 0.113721380 0.451372780 0.838607170 C15 C 0.150646070 -0.106680790 1.486450570 H1 H 0.420036550 0.328487700 0.627016020 H2 H 0.416551290 0.670935360 0.649884380 H3 H 0.311574200 0.665301640 0.938878540 H4 H 0.253173510 0.719796460 0.726868870 H5 H 0.318264470 0.520655350 0.562760280 H6 H 0.135462050 0.531612740 1.066684520 H7 H 0.250748160 0.193148790 0.767431400 H8 H 0.058395800 0.238602050 1.256757970 H9 H 0.076536690 0.104195510 1.047376880 H10 H 0.056368710 -0.085933000 1.332253920 H11 H 0.176250000 -0.129042910 1.065600840 H12 H 0.193610390 0.462496100 1.243700700 H13 H 0.478138140 0.240623710 0.815438860 H14 H 0.591700340 0.463867130 0.497266540 H15 H 0.606270450 0.477319180 0.700128910 H16 H 0.537659120 0.651249930 0.691089080 H17 H 0.040205080 0.383876650 0.968032570 H18 H 0.152725230 0.374328440 0.681317340 H19 H 0.097790280 0.591177510 0.813566070 H20 H 0.071715860 -0.072227320 1.632846680 H21 H 0.199267320 -0.081298200 1.526808200 H22 H 0.155295160 -0.252951680 1.443522270 #END data_-89.858_art_19_5249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.5445 _cell_length_b 8.0969 _cell_length_c 27.8005 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.748633760 0.451171830 0.964081170 O2 O 0.719580520 0.558712980 0.922688380 O3 O 1.077506420 0.371460480 0.944075770 O4 O 0.899264030 0.224164200 0.887827400 O5 O 0.695082130 0.068009460 0.844115740 C1 C 1.013286680 0.691149130 0.888157430 C2 C 1.136984590 0.703059730 0.935420110 C3 C 1.030285520 0.641578770 0.981319180 C4 C 0.955458990 0.460865280 0.978513690 C5 C 1.003432110 0.377542650 0.897055970 C6 C 0.877497710 0.533834330 0.886463840 C7 C 0.760605580 0.515376480 0.838783300 C8 C 0.906134880 0.525291350 0.795501920 C9 C 1.028645050 0.686368480 0.796508790 C10 C 1.151455550 0.709624210 0.843164150 C11 C 0.625278090 0.359746500 0.841140790 C12 C 0.741450960 0.205260860 0.856190030 C13 C 0.498281880 0.328014590 0.795832520 C14 C 1.264414010 0.875795130 0.842425680 C15 C 0.966269630 0.366953810 1.025641180 H1 H 0.657590200 0.622056910 0.836676260 H2 H 0.817623530 0.518398920 0.762243500 H3 H 1.010026950 0.418943340 0.794915950 H4 H 1.132857840 0.690951650 0.765731170 H5 H 0.923306730 0.790920850 0.792253140 H6 H 1.267658920 0.611762400 0.844558970 H7 H 0.902654700 0.793043270 0.887548640 H8 H 1.279076760 0.633358220 0.931206530 H9 H 1.180988430 0.831729560 0.941147510 H10 H 1.139521850 0.650750860 1.010965020 H11 H 0.899334860 0.718909260 0.990607640 H12 H 1.137798690 0.376031500 0.873795920 H13 H 0.519731690 0.380753710 0.871168620 H14 H 0.408594140 0.437551160 0.786674190 H15 H 0.394068950 0.225076020 0.801757530 H16 H 0.593978650 0.296034380 0.765037230 H17 H 1.368768930 0.889467170 0.872797700 H18 H 1.156184720 0.978928240 0.843398560 H19 H 1.354695670 0.887744970 0.809510950 H20 H 1.126343400 0.347289690 1.034989150 H21 H 0.892012450 0.247256010 1.021508390 H22 H 0.891390250 0.436718690 1.054227630 #END data_-89.768_art_19_3232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.1494 _cell_length_b 16.0536 _cell_length_c 9.7801 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.202832320 0.062855950 -0.026089790 O2 O 0.124550260 0.138717320 -0.019501560 O3 O 0.085366820 0.003190660 -0.203763210 O4 O -0.063948730 -0.013701650 -0.030898850 O5 O -0.179239350 -0.039056240 0.155577770 C1 C 0.021142310 0.188252400 -0.224821370 C2 C 0.126240550 0.153897860 -0.324431930 C3 C 0.246262110 0.110828050 -0.259628580 C4 C 0.211055020 0.037416200 -0.164240190 C5 C -0.022601910 0.040453160 -0.140116250 C6 C 0.002934550 0.131328610 -0.097720230 C7 C -0.105666160 0.162205210 -0.000503370 C8 C -0.235952160 0.176075350 -0.077237500 C9 C -0.216707930 0.236506420 -0.196711850 C10 C -0.110572220 0.207791240 -0.298492010 C11 C -0.113210850 0.103704460 0.124253660 C12 C -0.125496000 0.012148910 0.085739130 C13 C -0.217113310 0.128207330 0.230343480 C14 C -0.093267120 0.272550520 -0.412606600 C15 C 0.309684220 -0.033540900 -0.165224410 H1 H -0.072585580 0.223112910 0.037104120 H2 H -0.309367880 0.201086770 -0.006611360 H3 H -0.275982610 0.116757750 -0.114409860 H4 H -0.309998050 0.245162230 -0.251088200 H5 H -0.189240850 0.297902460 -0.156233180 H6 H -0.145528300 0.149948320 -0.346404150 H7 H 0.058153940 0.246913380 -0.181775710 H8 H 0.079180630 0.109436530 -0.393734650 H9 H 0.162234420 0.205021620 -0.388012190 H10 H 0.307840110 0.086740640 -0.342425630 H11 H 0.306302500 0.154736270 -0.201339130 H12 H -0.102467980 0.038883240 -0.214825590 H13 H -0.016093300 0.107346710 0.173069770 H14 H -0.203443050 0.193032160 0.261643570 H15 H -0.208741610 0.088575060 0.320354990 H16 H -0.317106160 0.121003000 0.190888930 H17 H -0.028128170 0.250625550 -0.493805340 H18 H -0.052297390 0.330629210 -0.372023740 H19 H -0.188353760 0.287258290 -0.459312040 H20 H 0.305496250 -0.064650100 -0.264312430 H21 H 0.284222740 -0.078284880 -0.085630880 H22 H 0.409114480 -0.009941710 -0.147848510 #END data_-89.754_art_4_4684 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.2403 _cell_length_b 8.6273 _cell_length_c 13.3078 _cell_angle_alpha 90.0 _cell_angle_beta 139.5562 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.446319630 0.620188330 0.586703580 O2 O 0.350463190 0.480340800 0.568693900 O3 O 0.722778420 0.608162220 0.854201010 O4 O 0.483467830 0.684413850 0.827232520 O5 O 0.239844400 0.788753830 0.774469200 C1 C 0.559527090 0.277920000 0.757814320 C2 C 0.743647660 0.311124370 0.797883230 C3 C 0.718903070 0.440005510 0.704570370 C4 C 0.657258870 0.598605960 0.712734270 C5 C 0.583431180 0.552463130 0.842215400 C6 C 0.442178680 0.428126560 0.715918860 C7 C 0.264078010 0.398747310 0.682932470 C8 C 0.331606910 0.310155940 0.816811230 C9 C 0.435501970 0.158001130 0.849025990 C10 C 0.617185560 0.181091560 0.885436840 C11 C 0.153166340 0.552847380 0.637321350 C12 C 0.292082450 0.683127940 0.752516280 C13 C -0.029795650 0.539262570 0.599552990 C14 C 0.709364960 0.023888240 0.911016970 C15 C 0.744192280 0.737581690 0.709007410 H1 H 0.159752230 0.323360320 0.580625670 H2 H 0.200605000 0.285781470 0.787142380 H3 H 0.432649190 0.381558240 0.921940330 H4 H 0.484341750 0.096943720 0.945502470 H5 H 0.325932490 0.081905200 0.747656590 H6 H 0.731986110 0.246108600 0.994606050 H7 H 0.450774130 0.209707180 0.650508300 H8 H 0.871977480 0.341168360 0.920742750 H9 H 0.784664380 0.204606470 0.782500520 H10 H 0.863320770 0.454422400 0.750827120 H11 H 0.607984520 0.408575900 0.582546900 H12 H 0.671667100 0.501687220 0.954754700 H13 H 0.100379010 0.591807980 0.532515040 H14 H -0.132721290 0.450047330 0.511560860 H15 H -0.110051710 0.649296020 0.555548810 H16 H 0.013478880 0.509978170 0.701739320 H17 H 0.850121180 0.036290100 0.951887080 H18 H 0.605127910 -0.043639200 0.803598220 H19 H 0.741738270 -0.043938870 0.997483620 H20 H 0.906387900 0.741088760 0.816685910 H21 H 0.677270790 0.843514890 0.699478440 H22 H 0.714329980 0.729183500 0.611069650 #END data_-89.748_art_19_1133 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 16.8627 _cell_length_b 8.9177 _cell_length_c 10.3552 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.040522290 1.034553150 0.376646540 O2 O -0.030891810 0.906545680 0.290863030 O3 O -0.172948250 0.990671130 0.421796830 O4 O -0.184482760 1.077890520 0.215002010 O5 O -0.182651200 1.194027220 0.027065170 C1 C -0.111883050 0.688823530 0.325832570 C2 C -0.119920450 0.708524240 0.473613520 C3 C -0.074046520 0.839758600 0.534353680 C4 C -0.094160070 0.994482880 0.475766730 C5 C -0.176047360 0.945192210 0.292995650 C6 C -0.106978250 0.841753050 0.254365610 C7 C -0.102814930 0.824931360 0.106730830 C8 C -0.171144920 0.727392490 0.055895820 C9 C -0.171452620 0.573941350 0.122240270 C10 C -0.176949080 0.584314640 0.270172300 C11 C -0.095291350 0.981518850 0.044855330 C12 C -0.158296010 1.091534220 0.090809280 C13 C -0.089661800 0.980420880 -0.102686480 C14 C -0.174131570 0.427072020 0.330376720 C15 C -0.091608490 1.123589660 0.570990000 H1 H -0.047364100 0.764921480 0.086619750 H2 H -0.164689110 0.712735390 -0.048319520 H3 H -0.228369220 0.783556360 0.070233220 H4 H -0.220838250 0.506313440 0.085926320 H5 H -0.117029500 0.513456040 0.096193720 H6 H -0.234882080 0.633375010 0.294209940 H7 H -0.054291070 0.636261610 0.305965190 H8 H -0.182686460 0.722415640 0.497546470 H9 H -0.100530000 0.605302840 0.520869890 H10 H -0.088538350 0.843049530 0.637247820 H11 H -0.010010850 0.823590310 0.526627900 H12 H -0.231816070 0.884317190 0.282203240 H13 H -0.040018820 1.028720840 0.083124560 H14 H -0.041827360 0.906101730 -0.134138560 H15 H -0.077554740 1.093062820 -0.138333620 H16 H -0.144854980 0.943165080 -0.147530450 H17 H -0.185640190 0.428984060 0.434101070 H18 H -0.116074170 0.374944080 0.315043790 H19 H -0.218734260 0.354474480 0.286023060 H20 H -0.140464620 1.111327460 0.639252970 H21 H -0.098582200 1.229270770 0.519284380 H22 H -0.035456210 1.123725930 0.623372510 #END data_-89.721_art_19_5409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.0946 _cell_length_b 19.1289 _cell_length_c 8.7568 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.267308110 0.628093320 0.857315590 O2 O 0.269054610 0.583251560 0.723041340 O3 O 0.504098580 0.670077230 0.825902640 O4 O 0.556543260 0.559328560 0.907682590 O5 O 0.580202340 0.456432090 1.018428220 C1 C 0.420087350 0.616298960 0.510016960 C2 C 0.409240590 0.696061200 0.536395510 C3 C 0.309865650 0.720304190 0.668181480 C4 C 0.350519360 0.688755930 0.825011200 C5 C 0.533171730 0.602367880 0.775003560 C6 C 0.417129470 0.574672500 0.662360340 C7 C 0.434938210 0.495434990 0.639250680 C8 C 0.572484370 0.478774790 0.544052270 C9 C 0.567898740 0.517078110 0.390584110 C10 C 0.552734510 0.596762160 0.407263880 C11 C 0.425428970 0.458538620 0.795453190 C12 C 0.528872830 0.489254960 0.914537420 C13 C 0.439921960 0.378879410 0.788208060 C14 C 0.543600810 0.631445960 0.249434820 C15 C 0.324823050 0.737062580 0.959708010 H1 H 0.339047190 0.478620130 0.572655600 H2 H 0.578719730 0.422438770 0.524604800 H3 H 0.672744310 0.492797250 0.606669690 H4 H 0.667126880 0.505213900 0.324712330 H5 H 0.474905740 0.497227700 0.323367770 H6 H 0.652941970 0.616194500 0.463090670 H7 H 0.319941400 0.599205130 0.450818760 H8 H 0.519693720 0.716691810 0.556876990 H9 H 0.369804450 0.720712580 0.431564140 H10 H 0.319020710 0.777171290 0.676717850 H11 H 0.194454370 0.708224270 0.645894360 H12 H 0.639548820 0.604860690 0.717527300 H13 H 0.315882400 0.471059430 0.840119990 H14 H 0.360449110 0.357232630 0.707289850 H15 H 0.419325900 0.356219790 0.900331490 H16 H 0.550038690 0.362651100 0.753396440 H17 H 0.547203890 0.688398420 0.256342220 H18 H 0.441823970 0.616711000 0.190810900 H19 H 0.635608090 0.614753630 0.177787820 H20 H 0.403367050 0.780097120 0.954084990 H21 H 0.342157650 0.708388920 1.065793860 H22 H 0.213131650 0.757869410 0.956981030 #END data_-89.716_art_4_2188 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.1944 _cell_length_b 11.4325 _cell_length_c 6.4882 _cell_angle_alpha 90.0 _cell_angle_beta 127.0917 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.295687140 0.004055610 0.781465560 O2 O 0.330994340 0.058657540 0.630373990 O3 O 0.244131930 0.176744710 0.884672090 O4 O 0.460617530 0.193535440 1.148193950 O5 O 0.669150830 0.178914270 1.423465490 C1 C 0.229922990 0.239001350 0.410956100 C2 C 0.102705470 0.214400820 0.365988190 C3 C 0.089557700 0.094565460 0.455249570 C4 C 0.194200260 0.068299870 0.744040220 C5 C 0.345977880 0.221928750 0.897341760 C6 C 0.344926290 0.184913950 0.668060150 C7 C 0.473071370 0.213119790 0.722795180 C8 C 0.488988200 0.345442690 0.709707760 C9 C 0.378323170 0.394991560 0.448094580 C10 C 0.247823150 0.370945820 0.385732450 C11 C 0.580510970 0.152613900 0.975865890 C12 C 0.576915830 0.178206290 1.201650280 C13 C 0.713708580 0.172729440 1.051330550 C14 C 0.141384050 0.419258190 0.117579470 C15 C 0.150348230 -0.003470350 0.873498070 H1 H 0.469933080 0.172258260 0.566000370 H2 H 0.578427760 0.362123670 0.739155350 H3 H 0.496143700 0.391066050 0.866821250 H4 H 0.390384770 0.489408210 0.442570650 H5 H 0.380437420 0.356658170 0.295537420 H6 H 0.243867730 0.418523370 0.527917340 H7 H 0.228955280 0.192487130 0.261753630 H8 H 0.087400340 0.281971520 0.464015170 H9 H 0.025317090 0.223082280 0.159887430 H10 H -0.002196420 0.092564270 0.421723900 H11 H 0.089387190 0.023411390 0.342681990 H12 H 0.337316920 0.316923470 0.896227120 H13 H 0.559779510 0.058721180 0.941888920 H14 H 0.716355480 0.149010660 0.891346100 H15 H 0.782769570 0.119346530 1.218483570 H16 H 0.743672730 0.263747690 1.103492420 H17 H 0.048337250 0.413976720 0.077209590 H18 H 0.136436140 0.371178770 -0.034290590 H19 H 0.158957410 0.511205680 0.102476660 H20 H 0.085849710 0.049363700 0.887470750 H21 H 0.232221120 -0.027645480 1.067633980 H22 H 0.101297540 -0.082242200 0.761462970 #END data_-89.699_art_19_910 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 11.4255 _cell_length_b 16.1788 _cell_length_c 8.3871 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.589578480 0.140416060 0.488046260 O2 O 0.638450170 0.078525170 0.381127860 O3 O 0.429385460 0.171212190 0.329864800 O4 O 0.572884130 0.234597400 0.184391250 O5 O 0.720121160 0.305430500 0.083384720 C1 C 0.507506040 0.001392830 0.213757180 C2 C 0.401857000 0.003992250 0.328875810 C3 C 0.422093320 0.045833900 0.491132160 C4 C 0.466145430 0.135917600 0.479553370 C5 C 0.507945670 0.159065220 0.204709220 C6 C 0.583321390 0.080929600 0.224549100 C7 C 0.685696760 0.081397040 0.105533680 C8 C 0.642778920 0.065182900 -0.065265600 C9 C 0.574656780 -0.016189190 -0.074223230 C10 C 0.469897120 -0.019338440 0.040667050 C11 C 0.757917700 0.160964340 0.128939430 C12 C 0.684123120 0.239296130 0.125668960 C13 C 0.863891600 0.168666630 0.018255240 C14 C 0.408319630 -0.103485070 0.029458020 C15 C 0.422283180 0.192527370 0.610694630 H1 H 0.742125680 0.029398300 0.139394030 H2 H 0.717902010 0.062634660 -0.145702850 H3 H 0.588090170 0.116424590 -0.107640690 H4 H 0.543765540 -0.026504590 -0.196178260 H5 H 0.634121940 -0.067563430 -0.046661260 H6 H 0.406876540 0.027952350 0.002241660 H7 H 0.566845400 -0.047804950 0.253652710 H8 H 0.329275370 0.035750380 0.269826390 H9 H 0.372421830 -0.059219180 0.351087330 H10 H 0.338752850 0.046192170 0.555241440 H11 H 0.484435100 0.011232720 0.563897490 H12 H 0.454664110 0.152985830 0.097315400 H13 H 0.789944850 0.158437460 0.252121080 H14 H 0.918914770 0.113551010 0.027171080 H15 H 0.915994890 0.222434470 0.051095760 H16 H 0.837890660 0.176606560 -0.106081860 H17 H 0.326977890 -0.105137320 0.097656290 H18 H 0.465053090 -0.152989390 0.073767180 H19 H 0.386638210 -0.117728060 -0.094525610 H20 H 0.328462350 0.202134040 0.595096700 H21 H 0.466644000 0.252039420 0.602479370 H22 H 0.438585020 0.165079920 0.727451580 #END data_-89.693_art_19_3198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.5372 _cell_length_b 17.5114 _cell_length_c 11.7806 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.227345920 0.059383770 0.601044430 O2 O 0.317843960 0.132523680 0.610685440 O3 O 0.426349800 -0.007662020 0.712696190 O4 O 0.595056290 0.007018580 0.552862830 O5 O 0.717376770 0.013693870 0.383148830 C1 C 0.485693770 0.158564920 0.779555540 C2 C 0.370290500 0.109676900 0.860155240 C3 C 0.205657590 0.071663370 0.807775030 C4 C 0.246426550 0.019798100 0.704940660 C5 C 0.551836320 0.039715030 0.661533970 C6 C 0.495268830 0.124108980 0.658161370 C7 C 0.616336300 0.169830420 0.578039350 C8 C 0.801563860 0.181054470 0.629925870 C9 C 0.788615300 0.219476780 0.746389480 C10 C 0.671328360 0.175288650 0.830572550 C11 C 0.612439390 0.133036930 0.459181680 C12 C 0.650784570 0.047685470 0.460648570 C13 C 0.726632900 0.173849590 0.370486430 C14 C 0.659251590 0.218321410 0.943858190 C15 C 0.127053220 -0.049557500 0.694485850 H1 H 0.555489810 0.226507010 0.570111750 H2 H 0.881818630 0.216231280 0.573097250 H3 H 0.871304830 0.126272180 0.637249540 H4 H 0.921345630 0.226445230 0.782694540 H5 H 0.734609510 0.277274240 0.735708200 H6 H 0.736102100 0.120230870 0.847507590 H7 H 0.418968880 0.213646260 0.766995620 H8 H 0.452989450 0.064734170 0.897065890 H9 H 0.326119430 0.145429870 0.930711230 H10 H 0.143261210 0.036588760 0.873385540 H11 H 0.107867040 0.114007090 0.780917880 H12 H 0.672196540 0.034336010 0.712446080 H13 H 0.473677450 0.136123140 0.431523350 H14 H 0.692122360 0.234455730 0.366746190 H15 H 0.705050840 0.148748720 0.286999610 H16 H 0.868036370 0.168881260 0.389233140 H17 H 0.591475120 0.185143810 1.009231360 H18 H 0.587823950 0.272348410 0.933518460 H19 H 0.791952360 0.231701310 0.975675840 H20 H 0.156218030 -0.088784580 0.763976460 H21 H 0.153198880 -0.078371950 0.614168950 H22 H -0.012116350 -0.032581280 0.698426290 #END data_-89.668_art_19_1465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.5628 _cell_length_b 25.844 _cell_length_c 8.6852 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.048254610 0.628051540 0.364304960 O2 O 0.981562600 0.656455620 0.228649370 O3 O 0.800555330 0.564510760 0.348402260 O4 O 0.604439910 0.631961950 0.432468960 O5 O 0.456115420 0.698710270 0.543960420 C1 C 0.817742880 0.609656700 0.024381090 C2 C 0.931186730 0.558006720 0.051372760 C3 C 1.094882140 0.557842860 0.178000200 C4 C 1.016117200 0.574681120 0.337970780 C5 C 0.677332610 0.605112730 0.298069310 C6 C 0.780996920 0.639662390 0.176909970 C7 C 0.659692470 0.689965320 0.153659720 C8 C 0.459988470 0.679784530 0.066396410 C9 C 0.502037110 0.653113130 -0.087793180 C10 C 0.620121590 0.602050580 -0.070838550 C11 C 0.637247120 0.717806480 0.309721630 C12 C 0.553551300 0.683161530 0.436602030 C13 C 0.520696730 0.769052500 0.302219110 C14 C 0.663123940 0.578434720 -0.229758620 C15 C 1.117142410 0.547498520 0.472572660 H1 H 0.754670200 0.714723500 0.080282270 H2 H 0.381594560 0.716467050 0.046419730 H3 H 0.355820290 0.656211850 0.136009900 H4 H 0.358354070 0.645694670 -0.147920410 H5 H 0.589606370 0.679473460 -0.161654190 H6 H 0.522189110 0.574781960 -0.007985030 H7 H 0.918234640 0.635310580 -0.041827990 H8 H 0.819394280 0.528040480 0.079327320 H9 H 1.003596930 0.546173390 -0.056289750 H10 H 1.153854930 0.518410750 0.187986190 H11 H 1.223272780 0.582783980 0.148034090 H12 H 0.542906520 0.587090140 0.247051950 H13 H 0.793195480 0.726083830 0.347860030 H14 H 0.588136420 0.794472220 0.215406340 H15 H 0.526560000 0.788506710 0.413417410 H16 H 0.360169370 0.763284640 0.273982030 H17 H 0.729052820 0.539749120 -0.221765040 H18 H 0.768599880 0.602752690 -0.295460210 H19 H 0.522163920 0.575263250 -0.296227440 H20 H 1.071075290 0.506935630 0.472540110 H21 H 1.067607120 0.565314200 0.580029820 H22 H 1.282638210 0.550024920 0.462997450 #END data_-89.652_art_92_9371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 7.3805 _cell_length_b 7.3805 _cell_length_c 54.0783 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.430527290 -0.244963420 0.071788750 O2 O 0.588702730 -0.143374300 0.079923950 O3 O 0.331541620 -0.029959850 0.043704990 O4 O 0.254458070 0.112778540 0.079727810 O5 O 0.158099590 0.205792850 0.116170690 C1 C 0.730565290 0.061054840 0.051315930 C2 C 0.681077720 -0.046249130 0.027704020 C3 C 0.581379580 -0.227022130 0.031499550 C4 C 0.403241330 -0.210644740 0.046336140 C5 C 0.394183940 0.092881860 0.061348840 C6 C 0.582463350 0.044297790 0.071609220 C7 C 0.624778580 0.157078340 0.094810470 C8 C 0.663552950 0.355654660 0.088105450 C9 C 0.817751790 0.368514110 0.069243610 C10 C 0.780861810 0.260490950 0.045461840 C11 C 0.474240650 0.126886620 0.114138610 C12 C 0.284355930 0.156547950 0.103913420 C13 C 0.501334680 0.230560200 0.138375380 C14 C 0.943227690 0.274151980 0.027811830 C15 C 0.255460210 -0.341220040 0.038460690 H1 H 0.749913730 0.100237580 0.102548840 H2 H 0.700096540 0.430262630 0.104825780 H3 H 0.541428230 0.421603830 0.080832110 H4 H 0.842661620 0.510527480 0.064483670 H5 H 0.943114050 0.318214450 0.077758320 H6 H 0.664244890 0.323169640 0.036161960 H7 H 0.849988770 -0.002782050 0.059715430 H8 H 0.596853790 0.039436140 0.015854160 H9 H 0.805109170 -0.073878660 0.017339860 H10 H 0.548653240 -0.281888540 0.013254260 H11 H 0.667172700 -0.326410070 0.040822390 H12 H 0.401710390 0.223718430 0.051992270 H13 H 0.477038010 -0.018510490 0.118312910 H14 H 0.635223050 0.201617120 0.146085790 H15 H 0.398902790 0.190343710 0.151803840 H16 H 0.488913440 0.376762940 0.135794370 H17 H 0.915003620 0.214000940 0.009777610 H18 H 1.062065160 0.205847850 0.035577310 H19 H 0.979565210 0.416009180 0.024735060 H20 H 0.207765210 -0.303061470 0.020088420 H21 H 0.142502580 -0.332903510 0.051403520 H22 H 0.307424510 -0.479597770 0.037979610 #END data_-89.601_art_19_3884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.7552 _cell_length_b 12.8635 _cell_length_c 17.7821 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.649230210 0.472990160 0.806902980 O2 O 0.561842380 0.533915560 0.867363510 O3 O 0.351426960 0.426325600 0.752065090 O4 O 0.341661040 0.322318800 0.856278300 O5 O 0.384086160 0.214079180 0.951053130 C1 C 0.249336920 0.617611420 0.845549500 C2 C 0.278929390 0.634307960 0.760170870 C3 C 0.479290940 0.600356940 0.727333150 C4 C 0.531135630 0.485110860 0.741839750 C5 C 0.284886680 0.421901870 0.826264090 C6 C 0.349503580 0.516049840 0.873655970 C7 C 0.313816890 0.495313340 0.957735490 C8 C 0.091902340 0.498022440 0.976627350 C9 C -0.000129730 0.601592430 0.952559540 C10 C 0.028370240 0.625303860 0.868511870 C11 C 0.424129980 0.395406310 0.980898270 C12 C 0.378394060 0.302853140 0.930446830 C13 C 0.402409720 0.366491260 1.063996480 C14 C -0.061098480 0.731635120 0.848943500 C15 C 0.646905410 0.433224540 0.679150500 H1 H 0.384042900 0.559995230 0.987849090 H2 H 0.072156030 0.487179720 1.037099010 H3 H 0.014018710 0.433174730 0.949575820 H4 H -0.158440400 0.601984250 0.965740150 H5 H 0.066296290 0.664582450 0.985734480 H6 H -0.053757060 0.566304240 0.836504980 H7 H 0.329254070 0.679362000 0.875453850 H8 H 0.162331290 0.592659990 0.729908730 H9 H 0.258670010 0.716729360 0.747485680 H10 H 0.474045340 0.612500540 0.666499340 H11 H 0.600573170 0.647742120 0.749143120 H12 H 0.123537210 0.420135450 0.823159070 H13 H 0.581084710 0.410940270 0.969815660 H14 H 0.444263300 0.432195430 1.099638030 H15 H 0.497760130 0.300763530 1.077451540 H16 H 0.251039680 0.343771680 1.077911810 H17 H -0.060862390 0.746615280 0.788519430 H18 H 0.021100730 0.794438780 0.876422380 H19 H -0.214608760 0.736074290 0.868190850 H20 H 0.551209580 0.425291580 0.630058870 H21 H 0.693895610 0.356088970 0.697233710 H22 H 0.776289350 0.479733010 0.664380320 #END data_-89.593_art_4_401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.5701 _cell_length_b 16.7703 _cell_length_c 6.2894 _cell_angle_alpha 90.0 _cell_angle_beta 99.1117 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.661541110 0.886077380 0.538592140 O2 O 0.536954430 0.825559650 0.440041590 O3 O 0.709563480 0.943279560 0.217687320 O4 O 0.868620310 0.827920400 0.205273590 O5 O 1.043313010 0.722076790 0.250065310 C1 C 0.356464860 0.854345060 0.099260630 C2 C 0.345394980 0.945357130 0.134306640 C3 C 0.434952780 0.977418090 0.354150820 C4 C 0.635336980 0.956107670 0.412337400 C5 C 0.696599390 0.864888160 0.142624390 C6 C 0.537941610 0.819080690 0.209217350 C7 C 0.555261110 0.729273740 0.167673670 C8 C 0.518059260 0.710530080 -0.074455650 C9 C 0.333627880 0.741580040 -0.175756840 C10 C 0.310290830 0.831536460 -0.142091450 C11 C 0.736055610 0.699271080 0.288817810 C12 C 0.895005470 0.748300110 0.242843080 C13 C 0.769284090 0.610027820 0.262667680 C14 C 0.120809910 0.857949630 -0.240829270 C15 C 0.748712870 1.019288680 0.541657610 H1 H 0.450092980 0.700261340 0.241613290 H2 H 0.524392390 0.646110960 -0.097978180 H3 H 0.622007690 0.736332810 -0.156835470 H4 H 0.309751670 0.728446120 -0.348446040 H5 H 0.230347290 0.709263910 -0.106030650 H6 H 0.404514230 0.862892770 -0.229020060 H7 H 0.257602520 0.825360500 0.183808250 H8 H 0.405271850 0.975898500 0.009467880 H9 H 0.204692710 0.962958170 0.111072510 H10 H 0.423127610 1.042409830 0.350477930 H11 H 0.367278080 0.956079890 0.484284440 H12 H 0.678525480 0.868893530 -0.032715980 H13 H 0.732376330 0.710980030 0.459630120 H14 H 0.657725670 0.575359210 0.305520000 H15 H 0.891548580 0.592062410 0.367207030 H16 H 0.785470580 0.594938260 0.097969430 H17 H 0.104835880 0.922620770 -0.238612950 H18 H 0.020842790 0.831572010 -0.153730090 H19 H 0.089754180 0.838573100 -0.408606800 H20 H 0.757064680 1.071316010 0.439573940 H21 H 0.883166960 0.996104070 0.593656060 H22 H 0.689321580 1.036569820 0.681991390 #END data_-89.582_art_19_347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.2688 _cell_length_b 6.3429 _cell_length_c 17.8838 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.548123190 -0.836873820 -0.075599050 O2 O 0.561323710 -1.021858000 -0.028604140 O3 O 0.670769710 -0.645591470 -0.024851850 O4 O 0.565813680 -0.621198020 0.071377970 O5 O 0.447350150 -0.580860440 0.149226680 C1 C 0.716190750 -1.101013350 0.015813320 C2 C 0.768882130 -1.005999790 -0.051810710 C3 C 0.708111860 -0.919548500 -0.115835930 C4 C 0.637057440 -0.749187430 -0.091377120 C5 C 0.642996530 -0.741280060 0.041797050 C6 C 0.624411220 -0.979115380 0.033637190 C7 C 0.573186720 -1.064675620 0.102934620 C8 C 0.638979910 -1.074832410 0.170864890 C9 C 0.725997350 -1.206976880 0.153144660 C10 C 0.780823940 -1.125824130 0.084963370 C11 C 0.481778500 -0.939306820 0.114540370 C12 C 0.496417370 -0.701576540 0.115522540 C13 C 0.423262890 -1.010838570 0.181648600 C14 C 0.864997640 -1.269621450 0.068876600 C15 C 0.618848240 -0.579235400 -0.149221980 H1 H 0.553041760 -1.227065650 0.089182260 H2 H 0.601606860 -1.143932620 0.218214850 H3 H 0.659696440 -0.915922300 0.188607170 H4 H 0.772550690 -1.211147520 0.201785530 H5 H 0.704506220 -1.370626410 0.142776630 H6 H 0.808511160 -0.969140660 0.099102140 H7 H 0.691705300 -1.259061270 0.000183640 H8 H 0.813948520 -0.878089030 -0.032023480 H9 H 0.815373160 -1.126117140 -0.075078440 H10 H 0.754923170 -0.849604440 -0.157413030 H11 H 0.669186730 -1.045216930 -0.143756300 H12 H 0.700616380 -0.717308630 0.081038190 H13 H 0.440294550 -0.965348760 0.063743150 H14 H 0.409716180 -1.180297500 0.178460740 H15 H 0.356374890 -0.928023500 0.182346170 H16 H 0.458215940 -0.977271390 0.234641560 H17 H 0.910693690 -1.205691870 0.025490120 H18 H 0.841724550 -1.426106110 0.050820000 H19 H 0.907370310 -1.290194740 0.119300660 H20 H 0.681823340 -0.483195300 -0.155300230 H21 H 0.561445110 -0.478869570 -0.130464030 H22 H 0.601072660 -0.649996750 -0.203001700 #END data_-89.557_art_18_821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 6.9017 _cell_length_b 29.3752 _cell_length_c 7.7922 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.609425580 0.867014870 -0.029367760 O2 O 0.786380510 0.870644280 0.071327140 O3 O 0.402587320 0.862574120 0.203881660 O4 O 0.536570450 0.791459880 0.216331530 O5 O 0.653301110 0.722223880 0.181071120 C1 C 0.769784690 0.905269790 0.350092530 C2 C 0.600424010 0.937884420 0.308132890 C3 C 0.525507340 0.937371120 0.122334470 C4 C 0.459593090 0.890000660 0.058987940 C5 C 0.553133370 0.837566830 0.277260800 C6 C 0.753428370 0.859501050 0.251175640 C7 C 0.915341820 0.825683160 0.297269860 C8 C 0.927716410 0.818375190 0.492233070 C9 C 0.956015250 0.863770130 0.585511500 C10 C 0.795861510 0.898619090 0.546155500 C11 C 0.891020640 0.782161250 0.188834670 C12 C 0.688130230 0.761980320 0.198347810 C13 C 1.045286540 0.745713000 0.221156020 C14 C 0.837010390 0.943719740 0.638819600 C15 C 0.290059020 0.890796790 -0.064780640 H1 H 1.051251780 0.841797380 0.256657160 H2 H 1.048744570 0.795660780 0.521103380 H3 H 0.797328470 0.801178010 0.540083510 H4 H 0.962776980 0.858064450 0.724228110 H5 H 1.096603710 0.878269730 0.548537200 H6 H 0.659251770 0.885089660 0.597620690 H7 H 0.903942420 0.920452580 0.300564040 H8 H 0.478597590 0.929981660 0.392884810 H9 H 0.644870620 0.972661310 0.338496240 H10 H 0.401275680 0.960395900 0.115034800 H11 H 0.634557480 0.950067010 0.032717090 H12 H 0.521452480 0.835961240 0.414375430 H13 H 0.903279380 0.793233430 0.054851420 H14 H 1.190283480 0.760202050 0.206324530 H15 H 1.028614340 0.717888310 0.129897280 H16 H 1.033522210 0.731128450 0.349623530 H17 H 0.717068990 0.967756140 0.627470080 H18 H 0.967093640 0.960064650 0.586976810 H19 H 0.861588120 0.937755510 0.775619550 H20 H 0.160431270 0.901607360 0.004222490 H21 H 0.266234900 0.856688610 -0.115757350 H22 H 0.318540720 0.914377340 -0.170010920 #END data_-89.552_art_19_4950 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.3942 _cell_length_b 12.8307 _cell_length_c 18.9429 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.861651310 0.399760190 0.506921000 O2 O 0.899512940 0.496658530 0.544776990 O3 O 0.525204110 0.375804060 0.549009440 O4 O 0.709665200 0.334701780 0.648601170 O5 O 0.918911860 0.277448440 0.732588700 C1 C 0.607194640 0.607609800 0.570951870 C2 C 0.475466800 0.576731400 0.505768830 C3 C 0.577325960 0.500528800 0.453416500 C4 C 0.648698480 0.396665810 0.486918120 C5 C 0.606693700 0.417756990 0.611133440 C6 C 0.741501650 0.515386450 0.598723280 C7 C 0.866118560 0.542927140 0.665598670 C8 C 0.722666890 0.587612660 0.723215980 C9 C 0.602137110 0.682379570 0.695674000 C10 C 0.471733310 0.658589310 0.629416300 C11 C 0.999527520 0.448273790 0.687617680 C12 C 0.874233780 0.347772010 0.693651470 C13 C 1.133796250 0.465934160 0.753444990 C14 C 0.361333750 0.757628150 0.603332450 C15 C 0.629234640 0.302545150 0.438943410 H1 H 0.974976680 0.604961840 0.650113500 H2 H 0.816907580 0.610182150 0.768828810 H3 H 0.613239420 0.528056800 0.742289490 H4 H 0.499310150 0.712734430 0.737061050 H5 H 0.713559640 0.744951330 0.683434300 H6 H 0.349738060 0.602498000 0.644465440 H7 H 0.723521270 0.665473560 0.554198680 H8 H 0.328508330 0.542160440 0.523843410 H9 H 0.433694570 0.647382840 0.476825290 H10 H 0.462382000 0.482675590 0.412417100 H11 H 0.712522590 0.535437460 0.427273140 H12 H 0.471953670 0.438733970 0.643540250 H13 H 1.104584690 0.433395320 0.642972260 H14 H 1.229939950 0.535796800 0.747083960 H15 H 1.236561580 0.399400720 0.762030550 H16 H 1.038570470 0.474921180 0.800902890 H17 H 0.251433870 0.741695360 0.560575600 H18 H 0.475054180 0.814917820 0.584248480 H19 H 0.273231680 0.793832750 0.646304670 H20 H 0.463807310 0.285905090 0.430451280 H21 H 0.702035770 0.235256990 0.464074040 H22 H 0.704576440 0.317718110 0.388286050 #END data_-89.518_art_19_4481 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.1037 _cell_length_b 10.0254 _cell_length_c 15.346 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.423339910 1.053988570 0.373832060 O2 O 0.410924330 1.084992050 0.466130400 O3 O 0.633057510 0.962338160 0.383960620 O4 O 0.685352430 1.182773820 0.400620590 O5 O 0.714873910 1.400578840 0.396490040 C1 C 0.526201450 0.947738320 0.569494260 C2 C 0.520852910 0.818128960 0.514984430 C3 C 0.445237200 0.825224670 0.428170590 C4 C 0.496024650 0.934173580 0.365309190 C5 C 0.652614790 1.061724750 0.446269540 C6 C 0.537318830 1.074049850 0.511273750 C7 C 0.549222000 1.203677300 0.564264900 C8 C 0.662683890 1.195029600 0.630706270 C9 C 0.644635310 1.074356290 0.690705580 C10 C 0.634486950 0.941606880 0.640990610 C11 C 0.554959170 1.323292320 0.501248420 C12 C 0.659676620 1.308348750 0.430587480 C13 C 0.565418440 1.459336350 0.546016840 C14 C 0.611867340 0.825858610 0.704785150 C15 C 0.487137460 0.898011870 0.269533230 H1 H 0.456642090 1.212578280 0.601192210 H2 H 0.665107540 1.286329720 0.669539610 H3 H 0.758724370 1.189468870 0.597523070 H4 H 0.726763020 1.068834170 0.737104810 H5 H 0.554518810 1.088247510 0.729666160 H6 H 0.729947540 0.924217610 0.608601840 H7 H 0.430523410 0.959858590 0.602457850 H8 H 0.622092960 0.785903830 0.500965950 H9 H 0.476017800 0.739463010 0.554434660 H10 H 0.455538380 0.728685140 0.395700280 H11 H 0.339581700 0.842043680 0.438507820 H12 H 0.742272630 1.033874130 0.481541580 H13 H 0.461569970 1.320531950 0.464860360 H14 H 0.486031760 1.471127190 0.593840610 H15 H 0.557306380 1.538946910 0.497987100 H16 H 0.660184980 1.472015360 0.579197460 H17 H 0.617047200 0.728769090 0.672765360 H18 H 0.514839420 0.834113990 0.736160550 H19 H 0.686869430 0.826956490 0.756152230 H20 H 0.557823810 0.818491030 0.255754580 H21 H 0.512233660 0.984823250 0.230059520 H22 H 0.387442470 0.864191520 0.253411160 #END data_-89.496_art_18_8056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.0991 _cell_length_b 9.7514 _cell_length_c 6.509 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.057720810 0.329336190 0.391306470 O2 O 0.074825700 0.394961870 0.581907060 O3 O 0.141991360 0.356551930 0.225586240 O4 O 0.110885800 0.577955770 0.214455790 O5 O 0.067605930 0.776038430 0.182920530 C1 C 0.170779880 0.383545000 0.679859960 C2 C 0.182845220 0.243687520 0.577193950 C3 C 0.133389820 0.171078140 0.475069470 C4 C 0.103703720 0.257714420 0.309501560 C5 C 0.143346120 0.481227940 0.330575390 C6 C 0.127124950 0.468259790 0.558379920 C7 C 0.116471840 0.610532010 0.652332830 C8 C 0.170965130 0.689999040 0.681583550 C9 C 0.211867750 0.607645260 0.812676620 C10 C 0.224734440 0.465149770 0.723511620 C11 C 0.071383550 0.684607170 0.526188960 C12 C 0.083480010 0.687505270 0.296663930 C13 C 0.056350180 0.827647050 0.605506340 C14 C 0.264333240 0.386664750 0.866052770 C15 C 0.080653080 0.175775400 0.130814190 H1 H 0.099071550 0.591806410 0.805574260 H2 H 0.162212920 0.788086740 0.755931330 H3 H 0.189710330 0.715064730 0.532612150 H4 H 0.250630230 0.664968280 0.830567340 H5 H 0.194628770 0.595354450 0.967759030 H6 H 0.246294720 0.480227090 0.576460890 H7 H 0.150551910 0.364145940 0.828159610 H8 H 0.215037700 0.257846280 0.460589630 H9 H 0.200153780 0.174317130 0.692380290 H10 H 0.148914640 0.077725630 0.401839460 H11 H 0.102394580 0.139851030 0.588229970 H12 H 0.186080360 0.517658970 0.319975120 H13 H 0.034339700 0.619708060 0.537557670 H14 H 0.045339950 0.823037080 0.768353510 H15 H 0.021092890 0.868254670 0.520208550 H16 H 0.090521770 0.900106890 0.586805920 H17 H 0.278656820 0.290608310 0.798194310 H18 H 0.244135860 0.362542880 1.012409900 H19 H 0.301022220 0.448652300 0.899934830 H20 H 0.115140940 0.135028680 0.041006210 H21 H 0.055804760 0.242628110 0.033026930 H22 H 0.055117060 0.091240550 0.186755320 #END data_-89.491_art_4_418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.7923 _cell_length_b 9.9238 _cell_length_c 6.178 _cell_angle_alpha 90.0 _cell_angle_beta 101.3793 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.874750930 0.810001370 0.878700820 O2 O 0.767422700 0.842521810 0.761973970 O3 O 0.953297310 0.827028260 0.572830730 O4 O 0.864420190 0.627674550 0.493031310 O5 O 0.791554630 0.425608500 0.474518020 C1 C 0.746639140 0.986387010 0.443824400 C2 C 0.849976550 1.068378450 0.522064740 C3 C 0.914756860 1.034885980 0.752836120 C4 C 0.948135960 0.885431380 0.784143910 C5 C 0.857491950 0.771399010 0.461700450 C6 C 0.758603340 0.837629150 0.523347430 C7 C 0.658435470 0.752554040 0.438451360 C8 C 0.624184610 0.762712420 0.186201200 C9 C 0.606502190 0.909903060 0.113863410 C10 C 0.705053970 0.999091610 0.191338500 C11 C 0.676422750 0.608521020 0.531851850 C12 C 0.779295780 0.544652580 0.492688990 C13 C 0.581611170 0.513385490 0.461464990 C14 C 0.680514280 1.145772470 0.119967810 C15 C 1.055541490 0.862322560 0.934516010 H1 H 0.594663120 0.797427250 0.510342690 H2 H 0.550616130 0.705659060 0.132269550 H3 H 0.683799560 0.716039370 0.104345410 H4 H 0.583115080 0.915595600 -0.066180920 H5 H 0.539388270 0.950837780 0.179776510 H6 H 0.768316040 0.963398460 0.108261400 H7 H 0.684791420 1.027090460 0.525977060 H8 H 0.902113140 1.054757940 0.403073390 H9 H 0.829737130 1.175407150 0.519268800 H10 H 0.987226650 1.096146640 0.779775810 H11 H 0.871152330 1.061176780 0.882138550 H12 H 0.855781810 0.787394120 0.286225360 H13 H 0.690173440 0.619768030 0.711857860 H14 H 0.509179510 0.557949420 0.499637320 H15 H 0.596640600 0.417787300 0.548767470 H16 H 0.567565430 0.491111280 0.285012540 H17 H 0.751450400 1.209467300 0.153152530 H18 H 0.621409320 1.189334680 0.206013440 H19 H 0.647794690 1.151022260 -0.057248860 H20 H 1.118041810 0.900123850 0.853260020 H21 H 1.067646060 0.754669210 0.964699010 H22 H 1.059504790 0.914899000 1.091060910 #END data_-89.476_art_19_2262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.9 _cell_length_b 11.0057 _cell_length_c 12.8479 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.624581510 0.409920350 0.711516460 O2 O 0.753551020 0.425305250 0.685271440 O3 O 0.653661340 0.244003590 0.819462850 O4 O 0.684291960 0.152746330 0.661703280 O5 O 0.683958960 0.079844750 0.501864310 C1 C 0.905456560 0.364075930 0.810059160 C2 C 0.826684460 0.389854520 0.907688380 C3 C 0.699160750 0.445344870 0.888857310 C4 C 0.616494400 0.369652440 0.815799750 C5 C 0.744031060 0.212913400 0.747334430 C6 C 0.826487790 0.320537860 0.716531260 C7 C 0.903636360 0.288745800 0.620097360 C8 C 1.005484020 0.197513130 0.647142750 C9 C 1.086494670 0.246231740 0.735113010 C10 C 1.014032000 0.277511840 0.834221880 C11 C 0.817426190 0.250845290 0.530687400 C12 C 0.726178310 0.152516150 0.561565130 C13 C 0.883021950 0.218005690 0.429159320 C14 C 1.100085230 0.329701220 0.917598710 C15 C 0.480924660 0.373897490 0.842069840 H1 H 0.948412470 0.373571500 0.596192070 H2 H 1.061479750 0.180600930 0.578121750 H3 H 0.966276390 0.109344180 0.669129940 H4 H 1.157850880 0.179837860 0.754138010 H5 H 1.134386300 0.328049220 0.707862990 H6 H 0.975721310 0.192459190 0.865074480 H7 H 0.944479870 0.450506500 0.783162060 H8 H 0.814373820 0.304976890 0.950769930 H9 H 0.877411640 0.451067590 0.958970810 H10 H 0.652998130 0.452801360 0.964156450 H11 H 0.705741120 0.536979380 0.856674120 H12 H 0.800034050 0.143237910 0.784736410 H13 H 0.759122360 0.330194510 0.515834410 H14 H 0.944145570 0.291772330 0.405427770 H15 H 0.816180810 0.202672630 0.367493800 H16 H 0.937077610 0.134950330 0.436753930 H17 H 1.054150730 0.341882730 0.992374070 H18 H 1.136719860 0.417963700 0.893394440 H19 H 1.177956240 0.268829780 0.930270140 H20 H 0.465898480 0.326247000 0.915436600 H21 H 0.428757780 0.328512540 0.780987740 H22 H 0.450109260 0.467833260 0.849531870 #END data_-89.443_art_19_2046 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 16.5493 _cell_length_b 10.6009 _cell_length_c 8.6833 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.570121000 -0.011105560 0.283856580 O2 O 0.519992430 0.003665200 0.147310170 O3 O 0.583368470 -0.227836170 0.263421150 O4 O 0.452145840 -0.216757670 0.344739430 O5 O 0.333743420 -0.184494690 0.454263510 C1 C 0.535708430 -0.144241150 -0.059984560 C2 C 0.626269470 -0.171531960 -0.031495650 C3 C 0.667285480 -0.095950980 0.097822170 C4 C 0.626063460 -0.109418360 0.256611910 C5 C 0.503706760 -0.222113630 0.211351530 C6 C 0.489441770 -0.117056760 0.092149790 C7 C 0.398472070 -0.095660690 0.067263140 C8 C 0.360443720 -0.205103370 -0.023358610 C9 C 0.404074310 -0.224531680 -0.177042440 C10 C 0.495175430 -0.248550290 -0.158509680 C11 C 0.358412850 -0.065122750 0.223150370 C12 C 0.377833320 -0.160932090 0.348401090 C13 C 0.267421850 -0.040230200 0.214096020 C14 C 0.535417560 -0.262677560 -0.316886280 C15 C 0.683465660 -0.105960330 0.392678660 H1 H 0.393426000 -0.010752600 -0.004371200 H2 H 0.296684370 -0.184675990 -0.044362800 H3 H 0.361756310 -0.292465710 0.044369050 H4 H 0.376808900 -0.303459590 -0.239586740 H5 H 0.395227790 -0.140629300 -0.249270830 H6 H 0.502545060 -0.338629180 -0.097465600 H7 H 0.530945680 -0.055421490 -0.124353530 H8 H 0.633569000 -0.271888100 -0.005597050 H9 H 0.659545910 -0.154039180 -0.138047610 H10 H 0.729464380 -0.129750170 0.108496510 H11 H 0.670240400 0.004460020 0.070149370 H12 H 0.491442870 -0.313361960 0.157993330 H13 H 0.387907990 0.021301160 0.263914560 H14 H 0.254666080 0.032836660 0.128578090 H15 H 0.244895640 -0.008692040 0.325526970 H16 H 0.233692510 -0.125052910 0.183175440 H17 H 0.598483530 -0.291976630 -0.308084420 H18 H 0.533519640 -0.173587460 -0.380675270 H19 H 0.503796310 -0.333577280 -0.385696750 H20 H 0.720352960 -0.191256160 0.391597220 H21 H 0.648839400 -0.103234250 0.499444740 H22 H 0.722582860 -0.023280900 0.385846630 #END data_-89.390_art_1_41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 9.6083 _cell_length_b 10.0113 _cell_length_c 6.734 _cell_angle_alpha 109.924 _cell_angle_beta 137.5909 _cell_angle_gamma 65.3858 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.533007570 0.778456410 -0.073114150 O2 O 0.749991800 0.693555050 0.156374910 O3 O 0.398255010 0.756181760 0.087135590 O4 O 0.431545480 0.522643220 -0.110845710 O5 O 0.434118070 0.316226420 -0.368676270 C1 C 0.879267150 0.692684980 0.626431390 C2 C 0.743494100 0.848623990 0.616853840 C3 C 0.604531000 0.936579070 0.348641610 C4 C 0.446810230 0.857958590 0.048562340 C5 C 0.537094170 0.615442320 0.155626100 C6 C 0.761527160 0.613789380 0.314945100 C7 C 0.889456150 0.455816800 0.320928280 C8 C 0.957247000 0.365508710 0.536774130 C9 C 1.084492920 0.441359370 0.846078340 C10 C 0.962142610 0.599085950 0.853351130 C11 C 0.763824380 0.388702360 0.002597730 C12 C 0.533757370 0.401482570 -0.171368100 C13 C 0.875515230 0.231242620 -0.022696760 C14 C 1.101628050 0.670059780 1.167406230 C15 C 0.235982630 0.959775530 -0.187699240 H1 H 1.035786620 0.465781810 0.405901290 H2 H 1.054771520 0.255990640 0.544611180 H3 H 0.817307570 0.348384910 0.459215390 H4 H 1.129928920 0.376482550 0.996579930 H5 H 1.234359470 0.444313980 0.931510750 H6 H 0.822621920 0.592307550 0.791567880 H7 H 1.019434520 0.703902240 0.695884900 H8 H 0.638427690 0.839960330 0.625837710 H9 H 0.849848550 0.913236530 0.815362760 H10 H 0.511578570 1.040542280 0.366760580 H11 H 0.702230830 0.963632700 0.346131660 H12 H 0.549512110 0.574677800 0.300510090 H13 H 0.747010180 0.459438220 -0.110897700 H14 H 1.037305060 0.225051210 0.092068080 H15 H 0.786621890 0.196274890 -0.253625850 H16 H 0.885752780 0.153147550 0.070341740 H17 H 1.013099490 0.776594110 1.186821840 H18 H 1.238644710 0.686455890 1.236534270 H19 H 1.163893280 0.599175630 1.323786470 H20 H 0.145448460 1.007622210 -0.127617550 H21 H 0.144295220 0.897057860 -0.398054880 H22 H 0.263713770 1.047523120 -0.207860870 #END data_-89.349_art_92_5361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 6.6246 _cell_length_b 6.6246 _cell_length_c 69.9424 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.080749090 0.533911160 0.793739210 O2 O 0.902192040 0.481650510 0.804809810 O3 O 1.226790130 0.216911040 0.795329120 O4 O 1.282534090 0.322370410 0.826007000 O5 O 1.357082130 0.471465310 0.853290700 C1 C 0.782120360 0.139784520 0.803849900 C2 C 0.855540250 0.093886120 0.783318980 C3 C 0.954411480 0.269276550 0.772386630 C4 C 1.137381900 0.364111390 0.782726910 C5 C 1.145353920 0.214704780 0.813721730 C6 C 0.925137500 0.288118190 0.814465030 C7 C 0.860278120 0.328276060 0.835229560 C8 C 0.832348330 0.129867120 0.846299950 C9 C 0.681021400 -0.007951680 0.836128330 C10 C 0.740655360 -0.055840440 0.815374560 C11 C 1.006373440 0.481847770 0.844327600 C12 C 1.227535850 0.423606710 0.842190240 C13 C 0.956935950 0.536973320 0.865060120 C14 C 0.579143790 -0.188334180 0.805868440 C15 C 1.302980010 0.439191070 0.769553620 H1 H 0.711983150 0.401517540 0.834374340 H2 H 0.778641990 0.163256710 0.860725810 H3 H 0.977240730 0.051815430 0.848073090 H4 H 0.664129190 -0.149290360 0.844081660 H5 H 0.531986090 0.064622170 0.836183260 H6 H 0.881316860 -0.143686230 0.815772590 H7 H 0.639194190 0.223003760 0.802860890 H8 H 0.963874290 -0.030634750 0.783870600 H9 H 0.727497220 0.040325400 0.774880890 H10 H 1.006227000 0.211228620 0.758597540 H11 H 0.846254260 0.389758800 0.769428950 H12 H 1.151726640 0.057818780 0.818455900 H13 H 0.993077910 0.618995260 0.835633980 H14 H 0.800164440 0.587185580 0.866234080 H15 H 1.055247550 0.658416850 0.869921140 H16 H 0.979334290 0.409565710 0.874734430 H17 H 0.625554180 -0.241605950 0.791768570 H18 H 0.437301600 -0.105202430 0.804204350 H19 H 0.547959480 -0.321296360 0.814650130 H20 H 1.375365130 0.309677050 0.762782340 H21 H 1.415437750 0.521276200 0.777865850 H22 H 1.240219050 0.537933090 0.758570800 #END data_-89.349_art_92_2250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 6.6246 _cell_length_b 6.6246 _cell_length_c 69.9424 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 10.466088930 -9.080748970 0.706260790 O2 O 10.518349590 -8.902191860 0.695190190 O3 O 10.783089170 -9.226790050 0.704670870 O4 O 10.677629770 -9.282534030 0.673992990 O5 O 10.528534820 -9.357082090 0.646709290 C1 C 10.860215710 -8.782120130 0.696150100 C2 C 10.906114120 -8.855540050 0.716681020 C3 C 10.730723640 -8.954411310 0.727613370 C4 C 10.635888770 -9.137381800 0.717273090 C5 C 10.785295430 -9.145353820 0.686278260 C6 C 10.711881990 -8.925137320 0.685534970 C7 C 10.671724090 -8.860277910 0.664770430 C8 C 10.870133110 -8.832348110 0.653700040 C9 C 11.007951960 -8.681021120 0.663871660 C10 C 11.055840740 -8.740655110 0.684625440 C11 C 10.518152340 -9.006373290 0.655672400 C12 C 10.576393430 -9.227535760 0.657809750 C13 C 10.463026770 -8.956935770 0.634939880 C14 C 11.188334520 -8.579143480 0.694131560 C15 C 10.560809060 -9.302979970 0.730446380 H1 H 10.598482600 -8.711982890 0.665625660 H2 H 10.836743510 -8.778641750 0.639274190 H3 H 10.948184840 -8.977240560 0.651926900 H4 H 11.149290690 -8.664128900 0.655918330 H5 H 10.935378070 -8.531985770 0.663816730 H6 H 11.143686550 -8.881316650 0.684227410 H7 H 10.776996430 -8.639193910 0.697139110 H8 H 11.030635040 -8.963874130 0.716129390 H9 H 10.959674860 -8.727496970 0.725119110 H10 H 10.788771590 -9.006226860 0.741402460 H11 H 10.610241340 -8.846254060 0.730571050 H12 H 10.942181490 -9.151726540 0.681544100 H13 H 10.381004800 -8.993077750 0.664366020 H14 H 10.412814480 -8.800164210 0.633765920 H15 H 10.341583190 -9.055247410 0.630078860 H16 H 10.590434430 -8.979334110 0.625265560 H17 H 11.241606300 -8.625553890 0.708231430 H18 H 11.105202730 -8.437301250 0.695795650 H19 H 11.321296740 -8.547959160 0.685349870 H20 H 10.690323120 -9.375365110 0.737217660 H21 H 10.478723900 -9.415437750 0.722134150 H22 H 10.462067010 -9.240219000 0.741429200 #END data_-89.334_art_19_4123 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 11.844 _cell_length_b 12.8033 _cell_length_c 10.2299 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.298240250 0.436818330 1.381183560 O2 O 0.359335470 0.534255280 1.361965130 O3 O 0.446025630 0.349333590 1.480866250 O4 O 0.510366770 0.349800960 1.270127550 O5 O 0.543351100 0.339966790 1.058374140 C1 C 0.506080940 0.579369610 1.513770370 C2 C 0.453281500 0.523693010 1.633165990 C3 C 0.337256670 0.472542580 1.612124230 C4 C 0.334444440 0.391628590 1.500131180 C5 C 0.512356120 0.405252240 1.392544020 C6 C 0.480118040 0.521454530 1.383717360 C7 C 0.536395280 0.572690920 1.264394970 C8 C 0.663885040 0.586733070 1.286022000 C9 C 0.686695450 0.649708340 1.410499610 C10 C 0.633826470 0.600797970 1.533353660 C11 C 0.502681240 0.512246750 1.140043860 C12 C 0.523185650 0.395146360 1.150262860 C13 C 0.552376880 0.556265260 1.013369070 C14 C 0.656563440 0.669731130 1.653305540 C15 C 0.255524740 0.300171220 1.523032900 H1 H 0.499254640 0.650944810 1.256366020 H2 H 0.700456160 0.626985460 1.201913580 H3 H 0.706426040 0.510721130 1.291409490 H4 H 0.777788670 0.658232300 1.425222450 H5 H 0.653120210 0.729026510 1.397962290 H6 H 0.675710190 0.525420770 1.550356350 H7 H 0.464094870 0.655228500 1.501971070 H8 H 0.511621610 0.463275790 1.667192570 H9 H 0.445246630 0.579945980 1.712935820 H10 H 0.313885670 0.432647380 1.702687390 H11 H 0.272043820 0.530793410 1.592478120 H12 H 0.598998310 0.398676550 1.427980720 H13 H 0.410453120 0.518348010 1.134173010 H14 H 0.532657390 0.639404930 1.004451540 H15 H 0.517126160 0.515411270 0.929331900 H16 H 0.643918650 0.546731440 1.009220030 H17 H 0.629898250 0.632562710 1.744242090 H18 H 0.612196830 0.744501640 1.645020170 H19 H 0.746773010 0.686573330 1.661886270 H20 H 0.289318530 0.252098100 1.601923280 H21 H 0.250297020 0.253050460 1.434466410 H22 H 0.171537870 0.327971960 1.549734200 #END data_-89.308_art_4_4829 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.2816 _cell_length_b 8.8223 _cell_length_c 7.649 _cell_angle_alpha 90.0 _cell_angle_beta 119.6957 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.923874540 0.561815480 0.401077710 O2 O 0.886700170 0.693780680 0.468596420 O3 O 0.795049120 0.596968620 0.061828940 O4 O 0.669110840 0.513175390 0.163114640 O5 O 0.569260410 0.400531440 0.285840720 C1 C 0.810080390 0.907912650 0.247124170 C2 C 0.882051020 0.883942490 0.140750200 C3 C 0.969715330 0.752710320 0.218328020 C4 C 0.915822750 0.596616890 0.214115570 C5 C 0.720358290 0.645838000 0.129467360 C6 C 0.778040850 0.755470250 0.309103990 C7 C 0.701697730 0.776292470 0.406466160 C8 C 0.593823790 0.871879290 0.272077830 C9 C 0.628365050 1.025253090 0.223902370 C10 C 0.703266280 1.010855850 0.122917720 C11 C 0.677984870 0.620082550 0.469012790 C12 C 0.631398830 0.504000210 0.299513970 C13 C 0.603542330 0.625109530 0.570540740 C14 C 0.738016660 1.168398790 0.085546710 C15 C 0.972276630 0.464055690 0.169512570 H1 H 0.754213400 0.840777730 0.545307730 H2 H 0.543973740 0.889602970 0.348898720 H3 H 0.536051780 0.811310550 0.132351220 H4 H 0.550661340 1.091430860 0.126660970 H5 H 0.676431130 1.090299710 0.363870780 H6 H 0.649926790 0.957184060 -0.024636680 H7 H 0.865279060 0.964999490 0.391205730 H8 H 0.822720340 0.865502370 -0.019820230 H9 H 0.929394650 0.988243630 0.152644260 H10 H 1.009434820 0.746009330 0.122916890 H11 H 1.039383700 0.773135110 0.372045170 H12 H 0.649339200 0.704187040 0.002330790 H13 H 0.763370480 0.574848600 0.577837800 H14 H 0.640887050 0.703858660 0.697630410 H15 H 0.599090360 0.512932860 0.625895190 H16 H 0.514738750 0.660461040 0.466340210 H17 H 0.781628570 1.163252470 -0.003447770 H18 H 0.796245530 1.224965800 0.228022550 H19 H 0.661385740 1.240082880 0.004069420 H20 H 0.953098640 0.471807630 0.013628720 H21 H 0.936877580 0.358135230 0.189473940 H22 H 1.065962380 0.466074220 0.269578060 #END data_-89.295_art_4_2519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.0083 _cell_length_b 16.6198 _cell_length_c 9.0573 _cell_angle_alpha 90.0 _cell_angle_beta 40.7391 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.564869940 0.822556890 0.147708690 O2 O 0.594447970 0.759547190 0.238192330 O3 O 0.196799740 0.877042030 0.495352740 O4 O 0.029764510 0.761718420 0.508954700 O5 O -0.096665640 0.656734280 0.463956290 C1 C 0.436662730 0.783515580 0.588981240 C2 C 0.478862480 0.875600370 0.559235810 C3 C 0.605576900 0.911001530 0.335612200 C4 C 0.463350190 0.891593860 0.285661010 C5 C 0.138551490 0.797069580 0.566917690 C6 C 0.365177750 0.750472380 0.481777670 C7 C 0.310238540 0.659576010 0.518921010 C8 C 0.108503040 0.637734210 0.770808690 C9 C 0.191682690 0.666601900 0.868287430 C10 C 0.244842140 0.757518800 0.839084060 C11 C 0.250306110 0.631957380 0.400307000 C12 C 0.043674340 0.682032950 0.463948500 C13 C 0.194653530 0.541913680 0.422291020 C14 C 0.335799300 0.781702730 0.933102130 C15 C 0.475359120 0.957548400 0.162121360 H1 H 0.489909540 0.630380480 0.431094080 H2 H 0.081408720 0.572559190 0.790404690 H3 H -0.078176620 0.663591130 0.867194790 H4 H 0.045133160 0.651279410 1.048135660 H5 H 0.365421880 0.634041910 0.784750430 H6 H 0.063179210 0.788855900 0.940118620 H7 H 0.620520540 0.754510550 0.490362790 H8 H 0.294093750 0.905450390 0.697979230 H9 H 0.596072510 0.892082110 0.575907960 H10 H 0.611222780 0.976414270 0.344456500 H11 H 0.803034700 0.890434500 0.191560440 H12 H -0.017108820 0.799042900 0.751477140 H13 H 0.422649120 0.645624240 0.220465440 H14 H 0.350167700 0.506625240 0.366408060 H15 H 0.176421980 0.525829720 0.318368590 H16 H 0.015971720 0.524995130 0.596208290 H17 H 0.351443560 0.846827390 0.935411470 H18 H 0.523187090 0.755346800 0.831942040 H19 H 0.201548630 0.760087780 1.106721070 H20 H 0.363873750 1.008946150 0.275241420 H21 H 0.393105570 0.935708830 0.114117110 H22 H 0.673099310 0.976097590 0.011259530 #END data_-89.285_art_92_3021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 8.0272 _cell_length_b 8.0272 _cell_length_c 47.7164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.612930600 0.930761180 0.680685300 O2 O 0.726007500 0.794985820 0.673836890 O3 O 0.818686710 1.115353960 0.694502980 O4 O 0.822094900 0.938839550 0.732109220 O5 O 0.778613190 0.774831810 0.768443820 C1 C 1.002798840 0.861782510 0.658408790 C2 C 0.957128110 1.029472170 0.644433030 C3 C 0.771664140 1.077273770 0.644401990 C4 C 0.691717450 1.082957970 0.673839130 C5 C 0.895152300 0.972694200 0.705147650 C6 C 0.893269850 0.825250200 0.684545850 C7 C 0.941949310 0.662915770 0.699569030 C8 C 1.128709650 0.660321370 0.706626450 C9 C 1.233721140 0.686188750 0.680192550 C10 C 1.191970940 0.848528290 0.664603990 C11 C 0.823206750 0.634374980 0.724503320 C12 C 0.809401270 0.784375810 0.743888700 C13 C 0.857230590 0.474898760 0.741137270 C14 C 1.297403170 0.863426190 0.637875160 C15 C 0.558296330 1.215001780 0.677421770 H1 H 0.918951910 0.562314810 0.684487590 H2 H 1.160439810 0.540957870 0.716244070 H3 H 1.158843470 0.755872620 0.722270420 H4 H 1.366284970 0.685563200 0.685587250 H5 H 1.214172350 0.580473240 0.665960880 H6 H 1.226087250 0.952929090 0.678352860 H7 H 0.970803710 0.761101500 0.643798010 H8 H 1.026143890 1.129348900 0.654854690 H9 H 0.999938610 1.027368430 0.622700950 H10 H 0.760522060 1.201184460 0.635064820 H11 H 0.698221820 0.992099220 0.631514280 H12 H 1.024050180 1.007636260 0.709458450 H13 H 0.698331750 0.624600750 0.715320910 H14 H 0.859379370 0.367165110 0.727113500 H15 H 0.760096600 0.455953040 0.756762650 H16 H 0.975847900 0.480573670 0.752296580 H17 H 1.283010990 0.984425220 0.627718580 H18 H 1.263158820 0.767034990 0.622683000 H19 H 1.429566810 0.847652390 0.642754970 H20 H 0.616743260 1.337647750 0.676763190 H21 H 0.497579600 1.199108290 0.697684980 H22 H 0.466012660 1.205599620 0.660703780 #END data_-89.285_art_92_2663 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 8.0272 _cell_length_b 8.0272 _cell_length_c 47.7164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.430761190 0.112930610 0.819314710 O2 O 0.294985860 0.226007540 0.826163120 O3 O 0.615353960 0.318686680 0.805497010 O4 O 0.438839460 0.322094850 0.767890770 O5 O 0.274831630 0.278613130 0.731556180 C1 C 0.361782610 0.502798880 0.841591220 C2 C 0.529472300 0.457128150 0.855566980 C3 C 0.577273890 0.271664180 0.855598010 C4 C 0.582958010 0.191717450 0.826160870 C5 C 0.472694180 0.395152280 0.794852350 C6 C 0.325250230 0.393269870 0.815454160 C7 C 0.162915770 0.441949340 0.800430990 C8 C 0.160321370 0.628709670 0.793373570 C9 C 0.186188830 0.733721190 0.819807460 C10 C 0.348528390 0.691970980 0.835396010 C11 C 0.134374900 0.323206750 0.775496690 C12 C 0.284375690 0.309401240 0.756111300 C13 C -0.025101350 0.357230600 0.758862760 C14 C 0.363426370 0.797403240 0.862124850 C15 C 0.715001790 0.058296310 0.822578220 H1 H 0.062314840 0.418951970 0.815512430 H2 H 0.040957850 0.660439840 0.783755950 H3 H 0.255872580 0.658843460 0.777729590 H4 H 0.185563270 0.866285010 0.814412760 H5 H 0.080473340 0.714172430 0.834039140 H6 H 0.452929170 0.726087260 0.821647140 H7 H 0.261101630 0.470803780 0.856202000 H8 H 0.629349010 0.526143900 0.845145300 H9 H 0.527368620 0.499938670 0.877299060 H10 H 0.701184590 0.260522080 0.864935170 H11 H 0.492099360 0.198221890 0.868485720 H12 H 0.507636250 0.524050140 0.790541540 H13 H 0.124600680 0.198331770 0.784679110 H14 H -0.132834980 0.359379410 0.772886530 H15 H -0.044047120 0.260096600 0.743237370 H16 H -0.019426450 0.475847900 0.747703440 H17 H 0.484425420 0.783011050 0.872281430 H18 H 0.267035200 0.763158920 0.877317010 H19 H 0.347652570 0.929566870 0.857245040 H20 H 0.837647780 0.116743220 0.823236790 H21 H 0.699108250 -0.002420440 0.802315010 H22 H 0.705599670 -0.033987340 0.839296220 #END data_-89.267_art_19_4786 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.895 _cell_length_b 9.6644 _cell_length_c 14.6599 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.920632200 0.937602190 0.332372550 O2 O 0.876672300 0.870954890 0.415197980 O3 O 1.002591690 1.129309520 0.404830790 O4 O 0.798389110 1.180176940 0.417967910 O5 O 0.600117870 1.221604270 0.405315850 C1 C 0.984511580 0.912662570 0.555380000 C2 C 1.112148100 0.934457240 0.511546140 C3 C 1.120394600 0.914691470 0.407667450 C4 C 1.031511190 1.007145320 0.352638130 C5 C 0.901238840 1.115024290 0.462216810 C6 C 0.878989800 0.964864880 0.492928310 C7 C 0.751592670 0.950316810 0.537048470 C8 C 0.748207840 1.018904960 0.631582020 C9 C 0.848279210 0.959205780 0.693466930 C10 C 0.977972680 0.973303220 0.653191480 C11 C 0.653002080 0.999927210 0.469076580 C12 C 0.678604030 1.143200410 0.430327110 C13 C 0.521137170 0.989297330 0.504442380 C14 C 1.072902900 0.907122360 0.717124710 C15 C 1.080777180 1.055115650 0.261203980 H1 H 0.737224470 0.838985450 0.547146370 H2 H 0.658223990 1.001991190 0.662519440 H3 H 0.758889470 1.131455910 0.625740260 H4 H 0.845442500 1.009917990 0.760214250 H5 H 0.829007320 0.849252370 0.705790260 H6 H 0.999325180 1.084244440 0.648855600 H7 H 0.967874950 0.800909280 0.560609340 H8 H 1.143938790 1.039083770 0.527485560 H9 H 1.177334030 0.863440630 0.543414960 H10 H 1.214083530 0.939755010 0.386612940 H11 H 1.103302200 0.807307710 0.388194700 H12 H 0.920683150 1.178698930 0.521996080 H13 H 0.661710830 0.931865350 0.409560150 H14 H 0.502279620 0.884198840 0.528276300 H15 H 0.456554000 1.014514130 0.450192620 H16 H 0.503910980 1.061114680 0.560496880 H17 H 1.167019040 0.926946110 0.695181560 H18 H 1.060066280 0.794848220 0.720766020 H19 H 1.063178560 0.948256870 0.786236180 H20 H 1.155738610 1.127861060 0.272838570 H21 H 1.008158780 1.107499700 0.223443210 H22 H 1.114426290 0.967152130 0.221797890 #END data_-89.254_art_19_1497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.0032 _cell_length_b 10.5865 _cell_length_c 16.465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.896661630 0.229878390 1.097042320 O2 O 0.773751470 0.266184750 1.044574370 O3 O 0.837944800 0.368268090 1.201046180 O4 O 0.929272210 0.508881520 1.108211990 O5 O 1.050019220 0.622063430 1.017242130 C1 C 0.548910360 0.341879910 1.106099410 C2 C 0.563023370 0.263812120 1.185098130 C3 C 0.695738290 0.172812170 1.190480390 C4 C 0.848367120 0.236917600 1.178632370 C5 C 0.796594200 0.448342660 1.137668550 C6 C 0.702795110 0.382210150 1.072139750 C7 C 0.691115520 0.465129900 0.995725470 C8 C 0.589042230 0.579224870 1.010332220 C9 C 0.435282820 0.536174410 1.038854840 C10 C 0.440438030 0.454599570 1.116057550 C11 C 0.848599380 0.496500950 0.964998510 C12 C 0.949314930 0.550771080 1.030564690 C13 C 0.852615720 0.577894560 0.888184930 C14 C 0.283447400 0.411212350 1.139461110 C15 C 0.973359430 0.179657370 1.228193760 H1 H 0.638248930 0.406044060 0.949222160 H2 H 0.578417330 0.633269640 0.954106050 H3 H 0.638096230 0.643912560 1.054963550 H4 H 0.364331850 0.618448650 1.049710180 H5 H 0.382019290 0.481929740 0.990033610 H6 H 0.482098510 0.514191380 1.165735390 H7 H 0.503624930 0.280132400 1.058600440 H8 H 0.569410150 0.328708910 1.236692930 H9 H 0.461579590 0.208634830 1.193320610 H10 H 0.694320230 0.129394620 1.250739970 H11 H 0.686739160 0.096543480 1.146069350 H12 H 0.730866480 0.523495040 1.165394640 H13 H 0.899918210 0.405166790 0.950814780 H14 H 0.785147070 0.534848480 0.840388930 H15 H 0.966337190 0.586726850 0.866290740 H16 H 0.811338820 0.673308710 0.899353400 H17 H 0.280955210 0.363512990 1.198223850 H18 H 0.238501480 0.346170080 1.093935220 H19 H 0.208333260 0.492176880 1.143180970 H20 H 0.954002430 0.199852950 1.292304870 H21 H 1.078679360 0.221948890 1.210062630 H22 H 0.977811200 0.077634300 1.219052460 #END data_-89.244_art_19_2120 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 15.2969 _cell_length_b 7.127 _cell_length_c 14.1465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.174216770 0.892745080 0.501486850 O2 O 0.230962770 0.764060020 0.450320140 O3 O 0.103189470 1.006806940 0.368920020 O4 O 0.235235820 1.152871710 0.350935810 O5 O 0.359617630 1.308321480 0.359136430 C1 C 0.179842430 0.633662660 0.303891120 C2 C 0.081681110 0.635403590 0.329980570 C3 C 0.058448400 0.701694470 0.430301980 C4 C 0.092615450 0.899870980 0.454672360 C5 C 0.185181860 0.988684770 0.326721090 C6 C 0.230099760 0.800645130 0.348993700 C7 C 0.327009360 0.806805090 0.320267180 C8 C 0.337362960 0.802238950 0.212245320 C9 C 0.291848940 0.629865730 0.170385100 C10 C 0.194235070 0.618631870 0.195650080 C11 C 0.371905120 0.972379070 0.370868820 C12 C 0.324210420 1.158106160 0.357966890 C13 C 0.469447890 0.993022670 0.349041110 C14 C 0.153619280 0.439537590 0.154311090 C15 C 0.033531140 1.012337790 0.519474800 H1 H 0.356341150 0.677680620 0.348174080 H2 H 0.406818980 0.799212730 0.194326250 H3 H 0.311172550 0.930750690 0.180267170 H4 H 0.299098250 0.629467870 0.093391740 H5 H 0.324709540 0.502719590 0.196075310 H6 H 0.161417580 0.738747460 0.162279430 H7 H 0.209792780 0.509517720 0.336472290 H8 H 0.046898930 0.725081550 0.279726720 H9 H 0.055431520 0.493986690 0.320861840 H10 H -0.012812880 0.703379040 0.436398910 H11 H 0.083064350 0.604849140 0.483904290 H12 H 0.173981870 0.998435260 0.250672730 H13 H 0.364899700 0.943634300 0.446657010 H14 H 0.503566650 0.860924750 0.362676750 H15 H 0.498062730 1.101865750 0.393391440 H16 H 0.480898880 1.033310820 0.275609640 H17 H 0.082722380 0.435825570 0.162902580 H18 H 0.180775750 0.314362000 0.188307630 H19 H 0.167496290 0.429454370 0.078652770 H20 H -0.026126450 1.048379910 0.481304240 H21 H 0.066555470 1.141379480 0.540406190 H22 H 0.016917200 0.930707030 0.582214890 #END data_-89.216_art_19_5146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.3331 _cell_length_b 24.0911 _cell_length_c 9.9971 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.178549190 0.435254730 0.353334570 O2 O 1.099463790 0.379822670 0.382388230 O3 O 0.854526390 0.479100930 0.371100520 O4 O 0.807935310 0.435056680 0.170656520 O5 O 0.815888490 0.398854490 -0.031832000 C1 C 0.794537820 0.370614740 0.523414510 C2 C 0.836162220 0.423294470 0.607754520 C3 C 1.040334060 0.455382690 0.577069480 C4 C 1.061576900 0.473909550 0.429730940 C5 C 0.778091770 0.430438650 0.312992460 C6 C 0.869771490 0.377467290 0.376396920 C7 C 0.820656900 0.326537510 0.289053270 C8 C 0.585827340 0.310851390 0.297289210 C9 C 0.519483240 0.300950140 0.442630900 C10 C 0.561846620 0.351065700 0.533986730 C11 C 0.907400140 0.336374270 0.146933250 C12 C 0.836311940 0.391202720 0.086061180 C13 C 0.870789680 0.288205180 0.049799230 C14 C 0.498690870 0.337567470 0.678648810 C15 C 1.173333940 0.528985060 0.410147480 H1 H 0.911084520 0.292058350 0.332210070 H2 H 0.557904660 0.273319170 0.238560550 H3 H 0.487063450 0.343261290 0.252200800 H4 H 0.351543750 0.290323090 0.446990490 H5 H 0.605217350 0.264811070 0.481769880 H6 H 0.460581280 0.385299900 0.499884640 H7 H 0.894385430 0.337085490 0.562521980 H8 H 0.703279840 0.451837800 0.595133270 H9 H 0.838883640 0.411763880 0.713437270 H10 H 1.042256610 0.492553120 0.639842420 H11 H 1.180343300 0.431100450 0.602524820 H12 H 0.607413460 0.431033840 0.328154560 H13 H 1.078265850 0.341802310 0.159135320 H14 H 0.931178190 0.249506070 0.092296860 H15 H 0.952027530 0.296117730 -0.044353010 H16 H 0.703604530 0.282687690 0.026659510 H17 H 0.507175920 0.373854600 0.743821560 H18 H 0.601406490 0.305413450 0.720679110 H19 H 0.336561340 0.322028780 0.682338410 H20 H 1.073293170 0.562148690 0.448969580 H21 H 1.199975110 0.536004410 0.303738590 H22 H 1.324075970 0.529135830 0.463023080 #END data_-89.200_art_18_4394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 9.327 _cell_length_b 27.286 _cell_length_c 6.4257 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.991289470 0.267276240 0.713111430 O2 O 0.986505360 0.298470260 0.896730370 O3 O 1.169493370 0.311084020 0.545004690 O4 O 0.982191200 0.364180940 0.501692170 O5 O 0.781274310 0.404251300 0.440656290 C1 C 1.201108000 0.340515570 1.000373140 C2 C 1.306890970 0.301566580 0.916836680 C3 C 1.240442540 0.255052590 0.822338080 C4 C 1.134642050 0.264974770 0.642198970 C5 C 1.101461450 0.351570510 0.633466440 C6 C 1.063734330 0.344260620 0.864497290 C7 C 0.960115230 0.384435390 0.938955120 C8 C 1.036842750 0.434044600 0.959163010 C9 C 1.166488120 0.429934000 1.104310410 C10 C 1.274938600 0.390786300 1.034787860 C11 C 0.825466170 0.384200350 0.799818170 C12 C 0.859544670 0.386527920 0.568323910 C13 C 0.712311280 0.422350430 0.859258830 C14 C 1.399178990 0.387463300 1.190895310 C15 C 1.134575460 0.226306450 0.472680980 H1 H 0.925756040 0.373508410 1.095549190 H2 H 0.961920070 0.461270260 1.020104780 H3 H 1.070606340 0.447593710 0.806032500 H4 H 1.220751570 0.465413190 1.115632080 H5 H 1.128958180 0.421074780 1.261864800 H6 H 1.320220210 0.402609430 0.885089850 H7 H 1.161046600 0.328005220 1.151981660 H8 H 1.375007790 0.318502060 0.798335350 H9 H 1.377985670 0.290364640 1.043322200 H10 H 1.327760140 0.232380680 0.762089200 H11 H 1.184275390 0.233399480 0.939798930 H12 H 1.176834530 0.381987850 0.619115100 H13 H 0.777942310 0.347715620 0.819127460 H14 H 0.684133880 0.418812700 1.023778940 H15 H 0.615806220 0.417125180 0.766342780 H16 H 0.749703890 0.459698970 0.831397840 H17 H 1.485083970 0.363514400 1.136402490 H18 H 1.361797200 0.373492800 1.341207630 H19 H 1.445731720 0.423702120 1.217621760 H20 H 1.236225370 0.228028810 0.388979920 H21 H 1.047481650 0.233609340 0.363841750 H22 H 1.121331140 0.189879080 0.540087520 #END data_-89.196_art_4_1501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.3012 _cell_length_b 16.8591 _cell_length_c 6.5494 _cell_angle_alpha 90.0 _cell_angle_beta 42.8929 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.678851490 0.003724650 0.909900190 O2 O 0.721843950 -0.033947040 0.665760590 O3 O 0.962520590 -0.031412310 0.739602050 O4 O 0.813845940 -0.152126290 0.910393720 O5 O 0.628530940 -0.257430780 1.146026270 C1 C 1.049333540 -0.044765680 0.184762730 C2 C 1.118870770 0.031107500 0.214430690 C3 C 0.965984720 0.080712620 0.500198790 C4 C 0.850304580 0.034181700 0.794631950 C5 C 0.941570150 -0.101220470 0.651599290 C6 C 0.885912710 -0.086668730 0.491593850 C7 C 0.820826590 -0.164353500 0.465190890 C8 C 0.990476980 -0.220133940 0.231647950 C9 C 1.143947690 -0.178870800 -0.073205230 C10 C 1.216547980 -0.101415140 -0.060363960 C11 C 0.654653080 -0.199964070 0.780597040 C12 C 0.698249740 -0.207964790 0.957144790 C13 C 0.574701910 -0.277470620 0.786128720 C14 C 1.364681570 -0.061910510 -0.370578250 C15 C 0.790087670 0.082572410 1.048255230 H1 H 0.763245630 -0.147554160 0.381872820 H2 H 0.940689220 -0.273249010 0.209708750 H3 H 1.051349050 -0.240754690 0.306437600 H4 H 1.264507950 -0.219054490 -0.236351140 H5 H 1.085643080 -0.165753990 -0.157932400 H6 H 1.288913400 -0.116845700 -0.000307140 H7 H 0.982324490 -0.027104920 0.117466180 H8 H 1.227201020 0.014616470 0.202089880 H9 H 1.189734250 0.069348270 0.021490260 H10 H 1.037887690 0.129793810 0.494746700 H11 H 0.865085780 0.106673960 0.508376670 H12 H 1.080072410 -0.130726490 0.497078870 H13 H 0.541030310 -0.155283450 0.907049180 H14 H 0.536003380 -0.269851190 0.670158330 H15 H 0.447946840 -0.295178680 1.016933030 H16 H 0.677178350 -0.326033870 0.679537760 H17 H 1.432951090 -0.010951500 -0.376917710 H18 H 1.298718380 -0.041586690 -0.436857730 H19 H 1.477071690 -0.104077350 -0.540324040 H20 H 0.916534110 0.097504730 0.991708870 H21 H 0.693826590 0.047566860 1.253904400 H22 H 0.718857370 0.136972000 1.081988050 #END data_-89.179_art_92_2557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 9.1628 _cell_length_b 9.1628 _cell_length_c 36.8864 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.860698020 0.716058670 0.671529700 O2 O 0.780064210 0.603790280 0.652084370 O3 O 0.809749360 0.626864070 0.728862710 O4 O 0.586567160 0.722758880 0.714661750 O5 O 0.392563710 0.849185950 0.698416580 C1 C 0.758002070 0.366354900 0.679087390 C2 C 0.904806050 0.370794460 0.699733850 C3 C 1.000580920 0.506449180 0.693763040 C4 C 0.923871170 0.652225530 0.702702070 C5 C 0.674542180 0.592624530 0.713698360 C6 C 0.686495360 0.519695650 0.676242080 C7 C 0.536953040 0.516715510 0.657335900 C8 C 0.434544920 0.405044280 0.675192550 C9 C 0.504157790 0.253128890 0.675557170 C10 C 0.653071270 0.249487020 0.694743610 C11 C 0.477280040 0.673653170 0.654652300 C12 C 0.477341740 0.754283020 0.690739650 C13 C 0.328796560 0.686166250 0.635886090 C14 C 0.718673630 0.095469100 0.692966440 C15 C 1.023279310 0.768815410 0.718247970 H1 H 0.557650380 0.479299650 0.629548520 H2 H 0.331607560 0.401443740 0.660273730 H3 H 0.406591120 0.438659770 0.702887000 H4 H 0.430561750 0.175123910 0.688644030 H5 H 0.517956930 0.215390620 0.647509560 H6 H 0.634684920 0.275315070 0.723477040 H7 H 0.780478170 0.336739400 0.650794730 H8 H 0.883008520 0.361448210 0.728803360 H9 H 0.968855910 0.274865260 0.692227620 H10 H 1.096292470 0.496647340 0.711304620 H11 H 1.040105060 0.512754300 0.665868480 H12 H 0.622576100 0.516937710 0.732556900 H13 H 0.557415100 0.733938420 0.638416400 H14 H 0.332234300 0.633470550 0.609298260 H15 H 0.299996000 0.800566510 0.632193160 H16 H 0.241840000 0.635927670 0.651821090 H17 H 0.817462750 0.085269060 0.709311730 H18 H 0.746182500 0.066061970 0.665007100 H19 H 0.640337570 0.014934210 0.702965060 H20 H 1.057847360 0.735565740 0.745320410 H21 H 0.963796200 0.871544500 0.720277470 H22 H 1.119034820 0.783322100 0.701030760 #END data_-89.119_art_4_738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.2732 _cell_length_b 7.6952 _cell_length_c 12.6446 _cell_angle_alpha 90.0 _cell_angle_beta 74.1362 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.678601150 0.434280020 0.577634770 O2 O 0.810911870 0.366164700 0.621778470 O3 O 0.611334250 0.666976170 0.697676780 O4 O 0.496580770 0.446371260 0.815464700 O5 O 0.365446570 0.220103310 0.906959220 C1 C 0.964889810 0.565389190 0.703659330 C2 C 0.949095260 0.723332220 0.631539080 C3 C 0.859968280 0.691523330 0.541356800 C4 C 0.680256930 0.617664840 0.584263950 C5 C 0.645144800 0.549969070 0.773169000 C6 C 0.807833450 0.445688050 0.726881700 C7 C 0.817327520 0.292265280 0.802874270 C8 C 0.853291480 0.355223870 0.909528070 C9 C 1.014495610 0.463708630 0.884182230 C10 C 1.010434560 0.620863760 0.809873380 C11 C 0.659558650 0.178055300 0.817906500 C12 C 0.496013600 0.280186750 0.853351980 C13 C 0.654311800 0.018730400 0.891260120 C14 C 1.177758360 0.719870230 0.784735840 C15 C 0.558166800 0.679153440 0.521962890 H1 H 0.925294660 0.213838440 0.758355620 H2 H 0.865895430 0.242999830 0.959595560 H3 H 0.747257140 0.431030150 0.959294310 H4 H 1.037597600 0.508911490 0.960850310 H5 H 1.121597910 0.380639130 0.843982270 H6 H 0.911763720 0.709445940 0.855645370 H7 H 1.067150890 0.482463180 0.656238110 H8 H 0.882048760 0.827272600 0.684817520 H9 H 1.074816850 0.773150970 0.592143650 H10 H 0.851842750 0.815928230 0.501322580 H11 H 0.931680680 0.603211920 0.478159800 H12 H 0.657749590 0.628175620 0.842499600 H13 H 0.662556840 0.132376820 0.735228070 H14 H 0.769357300 -0.057643680 0.861903030 H15 H 0.547333610 -0.063121890 0.890158780 H16 H 0.640742890 0.054952870 0.976740360 H17 H 1.173702310 0.841550190 0.741158570 H18 H 1.280329320 0.640894740 0.734352240 H19 H 1.209480830 0.751751820 0.860939100 H20 H 0.533290230 0.817214940 0.538259590 H21 H 0.440422570 0.607721270 0.550326370 H22 H 0.610981430 0.659031580 0.433821220 #END data_-89.105_art_19_2787 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.5058 _cell_length_b 8.7718 _cell_length_c 18.7711 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.965042580 0.787981630 0.656483980 O2 O 1.079424930 0.887304840 0.678914710 O3 O 1.100874380 0.638137410 0.581835690 O4 O 1.087869900 0.854352880 0.514112910 O5 O 1.036125880 1.060493650 0.452229620 C1 C 1.314105260 0.786158790 0.681490690 C2 C 1.271161930 0.619942010 0.698218030 C3 C 1.113428430 0.589939240 0.709670570 C4 C 1.019446970 0.639445480 0.646631500 C5 C 1.169500250 0.775110300 0.567054830 C6 C 1.203557510 0.868611330 0.634228660 C7 C 1.247400700 1.031751700 0.614078650 C8 C 1.394617360 1.034234320 0.580280760 C9 C 1.502906470 0.960822850 0.629980660 C10 C 1.465290420 0.796296610 0.650825190 C11 C 1.129524240 1.105819200 0.569541280 C12 C 1.083427760 1.009031320 0.506396660 C13 C 1.159490780 1.270097330 0.546585260 C14 C 1.575412900 0.731886330 0.702536220 C15 C 0.891814090 0.539140980 0.634296090 H1 H 1.253747370 1.095177290 0.664362230 H2 H 1.424854730 1.152042570 0.569230000 H3 H 1.394167650 0.975693450 0.528621240 H4 H 1.606906170 0.962176810 0.604927550 H5 H 1.511855650 1.029901690 0.678558750 H6 H 1.468916670 0.726640850 0.602197300 H7 H 1.312621260 0.851004950 0.731506110 H8 H 1.307103640 0.546450120 0.654785490 H9 H 1.326985040 0.582586460 0.746008310 H10 H 1.099353370 0.467372800 0.717579660 H11 H 1.074538640 0.646799610 0.757550170 H12 H 1.267577400 0.743993820 0.540531500 H13 H 1.036548280 1.106650420 0.604138470 H14 H 1.186307160 1.339926570 0.592899020 H15 H 1.067056820 1.318847890 0.520921440 H16 H 1.245919110 1.276536270 0.508389260 H17 H 1.559755890 0.610673090 0.713048990 H18 H 1.572151700 0.792171510 0.753610850 H19 H 1.681238600 0.745550720 0.680606810 H20 H 0.926950440 0.427922280 0.615309180 H21 H 0.824633260 0.590767280 0.593871670 H22 H 0.832664440 0.524957940 0.683676590 #END data_-89.095_art_19_2744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.1834 _cell_length_b 18.4201 _cell_length_c 5.7733 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.112610710 0.088893550 -0.487010240 O2 O 0.032637140 0.137841420 -0.510894840 O3 O 0.178442400 0.115615090 -0.843849850 O4 O 0.052763580 0.047351720 -0.962574150 O5 O -0.060034350 -0.032052220 -1.032323670 C1 C 0.050780400 0.244996180 -0.743541480 C2 C 0.157322870 0.255185040 -0.696965100 C3 C 0.203354110 0.201369710 -0.527718400 C4 C 0.191479970 0.120851870 -0.596750950 C5 C 0.084695010 0.120068200 -0.915565200 C6 C 0.022054080 0.163604140 -0.748081120 C7 C -0.082774990 0.152083070 -0.805245190 C8 C -0.110249410 0.191363840 -1.030149720 C9 C -0.086534920 0.272322760 -1.015034390 C10 C 0.017994520 0.286919280 -0.962093210 C11 C -0.105223540 0.070229500 -0.797686610 C12 C -0.038513630 0.024556780 -0.944120830 C13 C -0.208207330 0.051318600 -0.849211620 C14 C 0.035992160 0.368851540 -0.941320170 C15 C 0.274292140 0.072617830 -0.534113540 H1 H -0.122318810 0.177628670 -0.663668060 H2 H -0.185736790 0.184537550 -1.060845450 H3 H -0.074657240 0.166870060 -1.179718060 H4 H -0.105691350 0.299419120 -1.177122860 H5 H -0.129893380 0.297311750 -0.879106120 H6 H 0.059441690 0.267046510 -1.109896200 H7 H 0.011797980 0.267066320 -0.595123680 H8 H 0.195196120 0.251856040 -0.861713690 H9 H 0.168986970 0.309971080 -0.630347300 H10 H 0.278815930 0.213379320 -0.521338850 H11 H 0.175865710 0.207902700 -0.352209940 H12 H 0.085966920 0.147351810 -1.083380820 H13 H -0.089462720 0.052998920 -0.620009760 H14 H -0.255190250 0.082113360 -0.735611460 H15 H -0.220363740 -0.006402650 -0.820856630 H16 H -0.227081930 0.063002220 -1.028738130 H17 H 0.110899700 0.381616660 -0.926279670 H18 H 0.000033360 0.391313900 -0.789481670 H19 H 0.009134780 0.397224150 -1.094053360 H20 H 0.334492470 0.087421170 -0.641860100 H21 H 0.256072150 0.016076760 -0.567525140 H22 H 0.292752020 0.079396780 -0.351898230 #END data_-89.084_art_4_4248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.5148 _cell_length_b 8.5607 _cell_length_c 13.2077 _cell_angle_alpha 90.0 _cell_angle_beta 93.5419 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.294438270 0.203253900 0.238646580 O2 O 0.222412530 0.059836960 0.189055610 O3 O 0.047392160 0.207103670 0.357283160 O4 O -0.151945360 0.277632210 0.216111350 O5 O -0.302363370 0.375360130 0.075993680 C1 C 0.054603700 -0.132213170 0.287547930 C2 C 0.172383850 -0.093341420 0.389675020 C3 C 0.340616770 0.032287830 0.387100550 C4 C 0.264126100 0.190799850 0.343425930 C5 C -0.080248200 0.147618450 0.277756810 C6 C 0.019653910 0.014785290 0.219648550 C7 C -0.105898330 -0.019844540 0.119745530 C8 C -0.308983910 -0.102508700 0.139422980 C9 C -0.268895320 -0.252118530 0.201041810 C10 C -0.146704660 -0.223609640 0.302694230 C11 C -0.126221700 0.131070890 0.056232780 C12 C -0.205832190 0.269418730 0.114711690 C13 C -0.246646170 0.112045630 -0.046261740 C14 C -0.105925150 -0.378798300 0.358636970 C15 C 0.370706890 0.332336470 0.391553500 H1 H -0.013105780 -0.101746280 0.077881110 H2 H -0.390457300 -0.130963200 0.066990150 H3 H -0.411201680 -0.024580900 0.178951910 H4 H -0.414942510 -0.308884360 0.215235040 H5 H -0.183672370 -0.334811690 0.155892330 H6 H -0.242602810 -0.151657060 0.349964460 H7 H 0.153086620 -0.207180330 0.243677940 H8 H 0.061798870 -0.055766060 0.443790440 H9 H 0.243464510 -0.200177440 0.420532840 H10 H 0.402394600 0.051634210 0.464963150 H11 H 0.468160350 -0.006274130 0.343317240 H12 H -0.216189000 0.102644880 0.312368040 H13 H 0.031627700 0.165213240 0.041887440 H14 H -0.181998170 0.016797920 -0.089364980 H15 H -0.239053730 0.219355710 -0.090219860 H16 H -0.409006720 0.087333560 -0.037474980 H17 H -0.037214840 -0.361758840 0.435327780 H18 H -0.002331970 -0.452982710 0.317470440 H19 H -0.249596310 -0.443102830 0.364962980 H20 H 0.326312820 0.343383130 0.469540540 H21 H 0.322394600 0.437095770 0.349609020 H22 H 0.537336940 0.319591080 0.391306550 #END data_-89.072_art_5_3116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,+y,-z 4 1/2-x,1/2+y,-z _cell_length_a 30.5678 _cell_length_b 6.9094 _cell_length_c 7.7955 _cell_angle_alpha 90.0 _cell_angle_beta 103.7765 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.134316350 0.163526150 0.363287020 O2 O 0.130578160 0.340433600 0.460162670 O3 O 0.138896330 -0.042524670 0.601049290 O4 O 0.209145770 0.092443890 0.678830010 O5 O 0.277549610 0.210051070 0.707226410 C1 C 0.096343680 0.323894550 0.706891180 C2 C 0.064216390 0.154128550 0.635245160 C3 C 0.064780760 0.078918660 0.450173780 C4 C 0.111704820 0.013687330 0.430749420 C5 C 0.163513940 0.108394360 0.697124460 C6 C 0.141639150 0.308066270 0.650310890 C7 C 0.174963530 0.470420840 0.727218970 C8 C 0.182191650 0.483300510 0.928824940 C9 C 0.137255600 0.511051950 0.980085080 C10 C 0.102909810 0.350452990 0.908956360 C11 C 0.218042310 0.446581830 0.659068830 C12 C 0.238183880 0.244255640 0.687704200 C13 C 0.253975260 0.601309980 0.724656550 C14 C 0.058253940 0.391043270 0.959842930 C15 C 0.111056920 -0.155924690 0.306704750 H1 H 0.158901700 0.605841190 0.671413430 H2 H 0.204564000 0.604606750 0.978362940 H3 H 0.199320580 0.353427900 0.992851960 H4 H 0.142900870 0.518183260 1.124000220 H5 H 0.122787500 0.651178290 0.929395980 H6 H 0.116415170 0.214315810 0.973225360 H7 H 0.081204580 0.457560680 0.643037520 H8 H 0.072143210 0.032739220 0.727557050 H9 H 0.029769940 0.198044730 0.633378950 H10 H 0.042104920 -0.045547510 0.421919360 H11 H 0.052122140 0.187461170 0.348603750 H12 H 0.165135190 0.077059100 0.835745880 H13 H 0.207071150 0.458375510 0.514884110 H14 H 0.239514720 0.745885970 0.696100800 H15 H 0.281516720 0.584901760 0.659164220 H16 H 0.268421060 0.590053580 0.866569480 H17 H 0.034573330 0.270838300 0.926595740 H18 H 0.041968380 0.520616570 0.892612740 H19 H 0.064139730 0.415970520 1.102037620 H20 H 0.100474020 -0.285431590 0.366014530 H21 H 0.144823260 -0.179294940 0.287298030 H22 H 0.087696750 -0.128062090 0.179673410 #END data_-89.059_art_4_2063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.9519 _cell_length_b 6.7434 _cell_length_c 16.4021 _cell_angle_alpha 90.0 _cell_angle_beta 93.0889 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.430820410 -0.704246850 -0.182987200 O2 O -1.353625710 -0.546052710 -0.231993200 O3 O -1.136639660 -0.852903210 -0.150188830 O4 O -1.177401110 -0.947314980 -0.283898170 O5 O -1.266317130 -1.054854010 -0.407163000 C1 C -1.031230890 -0.432430860 -0.199465770 C2 C -1.031172420 -0.476746910 -0.106967050 C3 C -1.220298430 -0.555862800 -0.074943060 C4 C -1.295628760 -0.746777340 -0.117835450 C5 C -1.095580810 -0.798533450 -0.229452730 C6 C -1.154575500 -0.584086220 -0.250882820 C7 C -1.149127230 -0.548500870 -0.343333270 C8 C -0.940848960 -0.538970630 -0.370065680 C9 C -0.826162820 -0.379681320 -0.321944280 C10 C -0.824163310 -0.410296650 -0.229016350 C11 C -1.280452120 -0.701028740 -0.388904650 C12 C -1.238410330 -0.914304520 -0.363244000 C13 C -1.289643400 -0.680217060 -0.481969690 C14 C -0.712777040 -0.241918210 -0.184669630 C15 C -1.397795090 -0.889195500 -0.063157700 H1 H -1.213771900 -0.401933600 -0.354610810 H2 H -0.941876850 -0.505753780 -0.435279660 H3 H -0.869783330 -0.683532270 -0.362235770 H4 H -0.677774390 -0.375908770 -0.341113610 H5 H -0.888376180 -0.233634670 -0.336924010 H6 H -0.746466160 -0.549007760 -0.214766930 H7 H -1.105670950 -0.290776290 -0.210936300 H8 H -0.917661250 -0.584678010 -0.091248130 H9 H -0.992783560 -0.341343990 -0.073315980 H10 H -1.194889380 -0.588433320 -0.009941580 H11 H -1.334741750 -0.444899870 -0.080376790 H12 H -0.939810850 -0.813268110 -0.232689420 H13 H -1.425239740 -0.674456170 -0.367777610 H14 H -1.328462990 -0.528453560 -0.499662950 H15 H -1.397413010 -0.780904860 -0.509293040 H16 H -1.152389560 -0.716851350 -0.507650660 H17 H -0.692241340 -0.268739460 -0.119145420 H18 H -0.788495390 -0.100406220 -0.193308610 H19 H -0.570071100 -0.225235770 -0.208794520 H20 H -1.292585400 -0.952266780 -0.018689150 H21 H -1.462530140 -1.008864930 -0.099952190 H22 H -1.509285130 -0.811867750 -0.031220340 #END data_-89.037_art_92_4731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 10.0406 _cell_length_b 10.0406 _cell_length_c 31.0901 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.573328700 0.557662990 0.049988780 O2 O 0.439450010 0.526362400 0.064828290 O3 O 0.572656370 0.775654340 0.074219800 O4 O 0.433409710 0.797160680 0.016439690 O5 O 0.326172420 0.799793190 -0.045437800 C1 C 0.354528260 0.641108430 0.126795750 C2 C 0.490770790 0.660980350 0.149078350 C3 C 0.612410170 0.599231990 0.126618600 C4 C 0.632458720 0.646235590 0.079745840 C5 C 0.438992480 0.772403640 0.062017490 C6 C 0.366134130 0.645801900 0.076980840 C7 C 0.230836360 0.632681320 0.054195840 C8 C 0.130616610 0.735516170 0.071295930 C9 C 0.114980960 0.722945040 0.120118840 C10 C 0.247275890 0.737663680 0.144561230 C11 C 0.252865580 0.633659560 0.005124440 C12 C 0.336064010 0.751015600 -0.010349550 C13 C 0.125343740 0.619644430 -0.021479550 C14 C 0.224962290 0.719317270 0.193055030 C15 C 0.776775250 0.657609450 0.065836010 H1 H 0.192754010 0.533643970 0.062647590 H2 H 0.034286760 0.720112850 0.055732630 H3 H 0.161613650 0.836956780 0.062799520 H4 H 0.044282680 0.797564740 0.131866510 H5 H 0.071384290 0.625393800 0.127656400 H6 H 0.283192210 0.839883800 0.139550560 H7 H 0.320508480 0.539239970 0.133413970 H8 H 0.509162670 0.767796290 0.152693270 H9 H 0.485325580 0.619909370 0.181573360 H10 H 0.701037770 0.626882190 0.145008430 H11 H 0.607154130 0.490569510 0.126422480 H12 H 0.392705840 0.859118650 0.077018300 H13 H 0.316372230 0.547266410 -0.001613840 H14 H 0.069538490 0.531557340 -0.011320990 H15 H 0.149822990 0.609449910 -0.055459910 H16 H 0.060888810 0.706683690 -0.018318850 H17 H 0.314078040 0.741880050 0.211800730 H18 H 0.195143300 0.616853860 0.200368060 H19 H 0.145616070 0.785221860 0.204344060 H20 H 0.823098270 0.739999390 0.083147850 H21 H 0.781308700 0.678071170 0.031427290 H22 H 0.830223880 0.565544530 0.072906090 #END data_-89.036_art_5_2062 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 21.0432 _cell_length_b 8.7911 _cell_length_c 10.1674 _cell_angle_alpha 90.0 _cell_angle_beta 52.8557 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.694333840 0.368292780 0.260827060 O2 O 0.628229710 0.261104230 0.346737580 O3 O 0.772012910 0.240132010 0.315836420 O4 O 0.677674670 0.338991850 0.571745090 O5 O 0.591059510 0.471660830 0.795941030 C1 C 0.655784260 -0.000658650 0.362163100 C2 C 0.740724630 -0.002836840 0.196943210 C3 C 0.769106750 0.144228830 0.094371640 C4 C 0.766158890 0.286255960 0.187418310 C5 C 0.698946880 0.208752480 0.466807550 C6 C 0.634577110 0.156408310 0.449398570 C7 C 0.551802910 0.158946760 0.617811640 C8 C 0.542940070 0.029250510 0.729152020 C9 C 0.559296940 -0.124936360 0.644063170 C10 C 0.642017720 -0.134493200 0.476085400 C11 C 0.535005600 0.320075510 0.691834030 C12 C 0.601402910 0.381634280 0.695966520 C13 C 0.453594160 0.338543320 0.859711760 C14 C 0.653228550 -0.289720110 0.395391980 C15 C 0.832006270 0.400944660 0.080396620 H1 H 0.508826610 0.137768440 0.592240350 H2 H 0.482593020 0.030539190 0.844972190 H3 H 0.583144050 0.046290310 0.762758030 H4 H 0.553478210 -0.215977380 0.724179360 H5 H 0.513550990 -0.146553950 0.626265900 H6 H 0.686827460 -0.125738860 0.498574170 H7 H 0.612914810 -0.013425510 0.334902550 H8 H 0.783234350 -0.030676120 0.221799500 H9 H 0.744389590 -0.094812020 0.120346740 H10 H 0.830910860 0.127280460 -0.013797580 H11 H 0.734397840 0.168904990 0.049384680 H12 H 0.710444320 0.117474570 0.522709940 H13 H 0.536687030 0.394979290 0.603509940 H14 H 0.406170610 0.300238670 0.853016800 H15 H 0.443256330 0.457595890 0.897027590 H16 H 0.449611810 0.273917500 0.956162640 H17 H 0.713972750 -0.306246910 0.283703120 H18 H 0.612626460 -0.302279910 0.362461630 H19 H 0.640362860 -0.381703880 0.480689220 H20 H 0.888704780 0.351800130 0.040515060 H21 H 0.820735620 0.503377310 0.152004340 H22 H 0.834941340 0.429833780 -0.027539900 #END data_-89.035_art_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 16.1998 _cell_length_b 8.4572 _cell_length_c 10.9549 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.851714200 -0.649364270 0.510501630 O2 O 0.882952500 -0.752064520 0.414411430 O3 O 0.930877140 -0.758407510 0.664962750 O4 O 0.836851270 -0.957365940 0.639631910 O5 O 0.730181240 -1.116705000 0.617471270 C1 C 1.020964610 -0.853156860 0.431847110 C2 C 1.056242400 -0.710793140 0.503423920 C3 C 0.997060060 -0.571782190 0.526210550 C4 C 0.916700670 -0.618097410 0.593214530 C5 C 0.916648570 -0.899683890 0.602685290 C6 C 0.929052540 -0.885396660 0.463872800 C7 C 0.893851920 -1.031207830 0.398124940 C8 C 0.948226290 -1.177486860 0.419529280 C9 C 1.037329690 -1.145440500 0.379991860 C10 C 1.076037460 -1.002195820 0.444728990 C11 C 0.802038970 -1.050265570 0.432082470 C12 C 0.786552890 -1.049230980 0.569151370 C13 C 0.759140950 -1.190950810 0.371203820 C14 C 1.164061160 -0.973672260 0.397681040 C15 C 0.883344090 -0.492503360 0.678823240 H1 H 0.896309160 -1.003873150 0.300274620 H2 H 0.923422930 -1.277190400 0.367804100 H3 H 0.946532270 -1.213330600 0.515762790 H4 H 1.075433460 -1.250112790 0.396815460 H5 H 1.038698030 -1.125226440 0.280992930 H6 H 1.080572770 -1.030727030 0.542368140 H7 H 1.019325380 -0.821619330 0.334668230 H8 H 1.078567250 -0.752379810 0.592043770 H9 H 1.110056370 -0.665268850 0.454651510 H10 H 1.029517840 -0.484632060 0.582194320 H11 H 0.979885860 -0.513207900 0.441048020 H12 H 0.961057080 -0.984481370 0.639166000 H13 H 0.771789670 -0.941698760 0.400492100 H14 H 0.767641640 -1.186309840 0.272235750 H15 H 0.693239860 -1.188558790 0.390958280 H16 H 0.782955370 -1.303789720 0.404457760 H17 H 1.196339950 -0.882747690 0.449869870 H18 H 1.163333290 -0.937027810 0.301786630 H19 H 1.200511690 -1.082205560 0.403852780 H20 H 0.925240100 -0.480605500 0.756257500 H21 H 0.822805760 -0.528379330 0.712343110 H22 H 0.878332080 -0.379240780 0.631683520 #END data_-89.010_art_19_3982 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 15.2843 _cell_length_b 15.988 _cell_length_c 6.3496 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.491627170 0.296113000 0.555105350 O2 O 0.510898590 0.251770130 0.360352130 O3 O 0.579640390 0.213594160 0.766874750 O4 O 0.467211210 0.122045440 0.709409040 O5 O 0.344166700 0.051790980 0.670039040 C1 C 0.650699000 0.184764710 0.324173510 C2 C 0.701656260 0.246645810 0.465531950 C3 C 0.649767140 0.321277070 0.553348270 C4 C 0.567842170 0.296359990 0.681322850 C5 C 0.551502910 0.149240040 0.634867880 C6 C 0.554879820 0.172454090 0.399842440 C7 C 0.504235360 0.108068050 0.267534340 C8 C 0.553985160 0.024714380 0.254204000 C9 C 0.646283030 0.038094690 0.166691380 C10 C 0.700370460 0.100956570 0.295626650 C11 C 0.409461710 0.102346220 0.349357040 C12 C 0.403649210 0.087565970 0.585802270 C13 C 0.351430230 0.040719300 0.228813730 C14 C 0.790757470 0.113524260 0.194992880 C15 C 0.546942320 0.354040350 0.864124350 H1 H 0.501072070 0.133949160 0.107658860 H2 H 0.518075600 -0.018420170 0.152539380 H3 H 0.557312260 -0.005449490 0.409224140 H4 H 0.681153090 -0.021661460 0.159948870 H5 H 0.641462360 0.060523090 0.003638400 H6 H 0.710771260 0.073848910 0.452692180 H7 H 0.643548490 0.213112890 0.167645500 H8 H 0.729224950 0.212262430 0.598910570 H9 H 0.757099930 0.271328800 0.376463120 H10 H 0.693259430 0.356692930 0.657021660 H11 H 0.628881070 0.363579350 0.427961780 H12 H 0.595662060 0.096819500 0.663741700 H13 H 0.381940520 0.165212170 0.329579520 H14 H 0.353143860 0.054426450 0.060126770 H15 H 0.284025480 0.045506710 0.283311250 H16 H 0.372077680 -0.023982490 0.252465350 H17 H 0.834003600 0.151375710 0.293153660 H18 H 0.784967040 0.144280750 0.041480590 H19 H 0.822858190 0.053215110 0.169931160 H20 H 0.597398940 0.346977620 0.984360890 H21 H 0.483884830 0.336826810 0.931691420 H22 H 0.544970230 0.418955710 0.811244090 #END data_-89.000_art_18_281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 18.4823 _cell_length_b 13.2071 _cell_length_c 6.4674 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.673909140 -0.067715540 0.537294380 O2 O 0.695513700 -0.114377400 0.731611080 O3 O 0.644566140 -0.217869300 0.372818620 O4 O 0.767931470 -0.230762680 0.368803240 O5 O 0.886453140 -0.216563330 0.343258320 C1 C 0.639614400 -0.271081450 0.831276990 C2 C 0.566364700 -0.250940340 0.723321940 C3 C 0.557531510 -0.147492580 0.617276740 C4 C 0.615979500 -0.124241730 0.453225370 C5 C 0.703499510 -0.256017120 0.482795620 C6 C 0.704066390 -0.223593700 0.711299280 C7 C 0.777813080 -0.246863340 0.810593400 C8 C 0.787854720 -0.361224290 0.843632690 C9 C 0.725905560 -0.404733830 0.973321260 C10 C 0.650871440 -0.385074800 0.878871530 C11 C 0.837889000 -0.193886010 0.685532000 C12 C 0.834595720 -0.216461240 0.454883600 C13 C 0.914376300 -0.210139540 0.770058330 C14 C 0.591392140 -0.427461950 1.020192280 C15 C 0.589476330 -0.062764630 0.270236740 H1 H 0.776713560 -0.211254960 0.963856760 H2 H 0.839362030 -0.374848940 0.921699770 H3 H 0.791297500 -0.400916170 0.694906430 H4 H 0.733453740 -0.486333800 0.993916500 H5 H 0.727824840 -0.371270270 1.128662440 H6 H 0.648007770 -0.426539990 0.731775840 H7 H 0.639687360 -0.230572210 0.979500450 H8 H 0.557340850 -0.309745260 0.606995130 H9 H 0.523030670 -0.258849090 0.837085540 H10 H 0.504800650 -0.146589980 0.540604640 H11 H 0.557696330 -0.085710580 0.729565880 H12 H 0.699071830 -0.338325400 0.474062820 H13 H 0.825583080 -0.112755520 0.694140830 H14 H 0.916734210 -0.189308320 0.933575950 H15 H 0.952879630 -0.163551270 0.685089150 H16 H 0.931880120 -0.288723890 0.754289550 H17 H 0.537937860 -0.423720710 0.948812270 H18 H 0.589176330 -0.385631790 1.166298080 H19 H 0.602163010 -0.506854880 1.057006450 H20 H 0.552501650 -0.109144920 0.179004850 H21 H 0.635378100 -0.041380800 0.173773850 H22 H 0.561399470 0.005137690 0.323192650 #END data_-88.978_art_92_43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 9.9841 _cell_length_b 9.9841 _cell_length_c 30.5237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.593579130 0.841975940 0.617884460 O2 O 0.453957090 0.864218190 0.606253960 O3 O 0.616171280 0.644248160 0.578979320 O4 O 0.488999630 0.568733920 0.636174570 O5 O 0.392028910 0.513289820 0.698483320 C1 C 0.373928880 0.779844680 0.537391980 C2 C 0.508736710 0.792327900 0.512788370 C3 C 0.625807870 0.854543000 0.538409350 C4 C 0.658881980 0.781926270 0.581776310 C5 C 0.484431310 0.622192530 0.592392740 C6 C 0.393799890 0.745580410 0.586621820 C7 C 0.260848380 0.726315540 0.611261440 C8 C 0.171050110 0.623448720 0.588032280 C9 C 0.146339840 0.664252130 0.540355690 C10 C 0.276239460 0.682600160 0.513979580 C11 C 0.290533070 0.697515440 0.659921400 C12 C 0.390404110 0.584194340 0.666747380 C13 C 0.165813220 0.677754280 0.688366830 C14 C 0.244208220 0.727957120 0.467073780 C15 C 0.806294020 0.781093650 0.593749410 H1 H 0.209305300 0.823288450 0.609842750 H2 H 0.075537280 0.616063340 0.605328970 H3 H 0.215835740 0.523169450 0.589387520 H4 H 0.083299460 0.589461610 0.524142590 H5 H 0.089626300 0.758476000 0.539789950 H6 H 0.325484680 0.584390850 0.511770610 H7 H 0.326368440 0.878967290 0.537960620 H8 H 0.539747240 0.692730250 0.501808830 H9 H 0.493182180 0.852066300 0.483233110 H10 H 0.714723320 0.850729560 0.517526260 H11 H 0.607131610 0.959813380 0.546005680 H12 H 0.446717910 0.540843260 0.571929900 H13 H 0.344169590 0.785992370 0.671996070 H14 H 0.097697620 0.762774450 0.684642850 H15 H 0.194216110 0.669638740 0.722727310 H16 H 0.111866120 0.586280470 0.679820590 H17 H 0.332924540 0.729397590 0.446176900 H18 H 0.200653460 0.828648530 0.466957880 H19 H 0.171539010 0.660249940 0.451974940 H20 H 0.859994310 0.717598190 0.570560060 H21 H 0.818682050 0.740156720 0.626614580 H22 H 0.847062050 0.882435510 0.592526880 #END data_-88.958_art_4_4744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.6802 _cell_length_b 6.6306 _cell_length_c 8.5911 _cell_angle_alpha 90.0 _cell_angle_beta 119.2311 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.296825540 -0.102941040 0.502837620 O2 O 0.222925990 -0.014486240 0.537914940 O3 O 0.377622250 0.196636360 0.524072670 O4 O 0.240734550 0.245633330 0.254170980 O5 O 0.114106060 0.240843140 -0.017340160 C1 C 0.264227790 0.281874170 0.721285200 C2 C 0.374144060 0.232680580 0.836733680 C3 C 0.408753000 0.030137820 0.800130420 C4 C 0.385643080 0.001950100 0.604856350 C5 C 0.283783620 0.278798970 0.443300070 C6 C 0.222045060 0.204824660 0.526645200 C7 C 0.113946000 0.260691170 0.407169880 C8 C 0.097521100 0.488230030 0.414179880 C9 C 0.134220260 0.557439930 0.606567510 C10 C 0.242600140 0.508293700 0.731260790 C11 C 0.077838490 0.172134680 0.219356070 C12 C 0.142894900 0.226134190 0.139757330 C13 C -0.029665830 0.215214830 0.087129120 C14 C 0.273435400 0.575246060 0.922620150 C15 C 0.461599510 -0.117322420 0.582839150 H1 H 0.073768340 0.183276190 0.464359540 H2 H 0.019647150 0.521661870 0.333764810 H3 H 0.134003540 0.574000820 0.354204240 H4 H 0.122854550 0.719994440 0.609567870 H5 H 0.090176930 0.484763400 0.658259270 H6 H 0.285780410 0.596328530 0.685981300 H7 H 0.223909850 0.195163940 0.773250590 H8 H 0.416673840 0.352674590 0.819391420 H9 H 0.393059360 0.235390300 0.977128970 H10 H 0.488024360 0.021674650 0.885561180 H11 H 0.377127940 -0.097263370 0.834877920 H12 H 0.293583560 0.441750850 0.461182780 H13 H 0.086872460 0.008375760 0.238234920 H14 H -0.075962200 0.167353730 0.142829870 H15 H -0.051930380 0.133578090 -0.036901580 H16 H -0.042723950 0.375201560 0.053715450 H17 H 0.352038510 0.560786030 1.011300020 H18 H 0.236200360 0.485572290 0.978585310 H19 H 0.254121680 0.733336470 0.924580460 H20 H 0.528489460 -0.028325100 0.634745880 H21 H 0.434838690 -0.147037060 0.441672910 H22 H 0.477062220 -0.259671660 0.655419850 #END data_-88.934_art_18_7725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 35.8824 _cell_length_b 6.7502 _cell_length_c 6.5166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.904697930 0.780006400 0.570687760 O2 O 0.882875560 0.832850960 0.750835670 O3 O 0.900921140 1.088282350 0.416491310 O4 O 0.841423380 0.979619820 0.360631720 O5 O 0.788659970 0.828285890 0.286566470 C1 C 0.883832190 1.170485860 0.866759350 C2 C 0.923783890 1.217074700 0.792045320 C3 C 0.945585020 1.044782740 0.695100370 C4 C 0.925783820 0.947141180 0.510465660 C5 C 0.865014270 1.089324850 0.498564170 C6 C 0.863599650 1.021008210 0.723685810 C7 C 0.823184240 0.979871190 0.789587320 C8 C 0.801104640 1.173499680 0.814008460 C9 C 0.820492990 1.312743550 0.965701360 C10 C 0.860865080 1.361554790 0.904971470 C11 C 0.805923370 0.825409840 0.643533710 C12 C 0.810092760 0.879015720 0.417773520 C13 C 0.765617110 0.769324490 0.694030920 C14 C 0.878962640 1.495658760 1.067087980 C15 C 0.951751580 0.872421800 0.343975100 H1 H 0.824932200 0.910697310 0.941662370 H2 H 0.773034360 1.139683150 0.868679370 H3 H 0.797553660 1.247325660 0.665272320 H4 H 0.804635320 1.450615530 0.980042500 H5 H 0.820464900 1.244112180 1.118484280 H6 H 0.859967510 1.445252940 0.760408660 H7 H 0.885868810 1.091447680 1.013561910 H8 H 0.922476050 1.337295610 0.679674630 H9 H 0.940014710 1.273006460 0.921526480 H10 H 0.972352760 1.102737920 0.641884790 H11 H 0.951572580 0.928852630 0.807304870 H12 H 0.855408230 1.242491380 0.489094490 H13 H 0.823193750 0.692275030 0.659826430 H14 H 0.763348290 0.722613140 0.854234440 H15 H 0.756504330 0.647797170 0.596118260 H16 H 0.746465140 0.892610210 0.668626250 H17 H 0.906344200 1.549064240 1.019463240 H18 H 0.882315510 1.416780610 1.212811390 H19 H 0.861501500 1.625445650 1.096076600 H20 H 0.964680400 0.999173140 0.268315330 H21 H 0.935825480 0.788790640 0.230852540 H22 H 0.973357240 0.778140900 0.409935310 #END data_-88.904_art_5_6852 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 45.3364 _cell_length_b 6.7267 _cell_length_c 6.531 _cell_angle_alpha 90.0 _cell_angle_beta 52.2674 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.404873880 -0.037509770 0.418086810 O2 O 0.382766920 0.015132180 0.690882720 O3 O 0.401458410 0.272412240 0.279707430 O4 O 0.341966970 0.164213060 0.473415690 O5 O 0.289227740 0.013183960 0.620442650 C1 C 0.383665870 0.353528420 0.804026930 C2 C 0.423783440 0.400103030 0.561163900 C3 C 0.445690460 0.227310830 0.371789040 C4 C 0.426134570 0.130184750 0.269323420 C5 C 0.365394750 0.273564980 0.513063960 C6 C 0.363592040 0.204246950 0.745016130 C7 C 0.323026630 0.163178670 0.980986660 C8 C 0.300965390 0.357635650 1.098721440 C9 C 0.320176720 0.496627130 1.169917390 C10 C 0.360693390 0.545378860 0.939340290 C11 C 0.305929480 0.008874150 0.906482580 C12 C 0.310484380 0.063402530 0.662280470 C13 C 0.265492360 -0.047142260 1.126488230 C14 C 0.378594340 0.679190550 1.026421490 C15 C 0.452359680 0.055499590 -0.007220690 H1 H 0.324505640 0.093218900 1.126265100 H2 H 0.272774660 0.323817810 1.271542440 H3 H 0.297678480 0.432271730 0.964384580 H4 H 0.304336910 0.635101060 1.251259670 H5 H 0.319877500 0.427228640 1.323372250 H6 H 0.360058810 0.629878100 0.798065110 H7 H 0.385438470 0.273685200 0.942774840 H8 H 0.422700450 0.521144930 0.454029150 H9 H 0.439839150 0.455604200 0.623141270 H10 H 0.472584510 0.285360320 0.205955080 H11 H 0.451458390 0.110524290 0.459098330 H12 H 0.355855000 0.427401010 0.544244980 H13 H 0.323135630 -0.124967590 0.849986970 H14 H 0.262947190 -0.094545880 1.296860950 H15 H 0.256484290 -0.168653660 1.066170430 H16 H 0.246414180 0.076868190 1.181717290 H17 H 0.406091960 0.732648490 0.863614630 H18 H 0.381685930 0.599497320 1.158553790 H19 H 0.361123370 0.809518040 1.129200100 H20 H 0.465467020 0.182812570 -0.137295560 H21 H 0.436572180 -0.027857180 -0.054103680 H22 H 0.473839180 -0.039572390 -0.031959860 #END data_-88.902_art_5_3155 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 36.3624 _cell_length_b 6.7444 _cell_length_c 6.5312 _cell_angle_alpha 90.0 _cell_angle_beta 100.0547 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.404982260 1.211537530 0.580054750 O2 O 0.383135900 1.158802140 0.378937080 O3 O 0.401194310 0.902835270 0.729874740 O4 O 0.341554290 1.011450430 0.727546130 O5 O 0.288659120 1.162764110 0.750009520 C1 C 0.384124960 0.820999320 0.263866090 C2 C 0.424157690 0.774349760 0.377417550 C3 C 0.445986640 0.946719720 0.495631340 C4 C 0.426115520 1.044227780 0.660576600 C5 C 0.365218500 0.901826000 0.612886420 C6 C 0.363823880 0.970429700 0.386980020 C7 C 0.323325670 1.011613090 0.281761390 C8 C 0.301210160 0.817813690 0.235607080 C9 C 0.320665700 0.678633490 0.103079290 C10 C 0.361121500 0.629774570 0.203088030 C11 C 0.306002180 1.166032510 0.410759060 C12 C 0.310156790 1.112155310 0.640011290 C13 C 0.265610790 1.222161360 0.321031060 C14 C 0.379284390 0.495747530 0.058904400 C15 C 0.452116890 1.118876420 0.852144790 H1 H 0.325091920 1.081004300 0.131823640 H2 H 0.273083150 0.851676040 0.153655000 H3 H 0.297637560 0.743767350 0.380446010 H4 H 0.304781800 0.540636500 0.073123070 H5 H 0.320652130 0.747479970 -0.049301680 H6 H 0.360209090 0.545855590 0.346347310 H7 H 0.386179400 0.900258230 0.119481060 H8 H 0.422839710 0.653909290 0.488120630 H9 H 0.440442050 0.718525590 0.264049710 H10 H 0.472809620 0.888697810 0.574832690 H11 H 0.451994780 1.062872070 0.389664960 H12 H 0.355597880 0.748505710 0.612781530 H13 H 0.323305710 1.299321640 0.411529360 H14 H 0.263353530 1.269073600 0.159033090 H15 H 0.256460530 1.343679330 0.409932350 H16 H 0.246419980 1.098717750 0.327522060 H17 H 0.406722970 0.442285780 0.133132890 H18 H 0.382657850 0.574847000 -0.083117260 H19 H 0.361794840 0.365855300 0.012775710 H20 H 0.465071400 0.991957390 0.940135310 H21 H 0.436138460 1.202440820 0.949519260 H22 H 0.473772960 1.213335440 0.807561720 #END data_-88.880_art_19_152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.2446 _cell_length_b 6.5317 _cell_length_c 17.2041 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.097027690 0.556886750 0.270796080 O2 O 0.150132820 0.746521400 0.264403060 O3 O 0.202988270 0.393777060 0.351860940 O4 O 0.285072970 0.379236920 0.237777290 O5 O 0.341670650 0.344298270 0.119238840 C1 C 0.248720610 0.846926650 0.371010240 C2 C 0.188551680 0.746592280 0.435395370 C3 C 0.096596900 0.644303130 0.409302900 C4 C 0.109556020 0.477485330 0.346548570 C5 C 0.269824010 0.496976440 0.307389390 C6 C 0.245480700 0.723674900 0.293805530 C7 C 0.308448200 0.815338080 0.230088420 C8 C 0.409444690 0.845071470 0.259375670 C9 C 0.410928370 0.977798170 0.332729720 C10 C 0.350257530 0.890970060 0.398881200 C11 C 0.298071530 0.687523400 0.155248950 C12 C 0.312646440 0.459113500 0.168093680 C13 C 0.356662390 0.764472220 0.086616860 C14 C 0.352353420 1.035022900 0.469379360 C15 C 0.041435760 0.299746980 0.352473200 H1 H 0.279766090 0.967771960 0.217646290 H2 H 0.451328610 0.917767600 0.213899070 H3 H 0.442914910 0.696855830 0.270928280 H4 H 0.483185260 0.996033250 0.353283930 H5 H 0.385793470 1.131995880 0.318104880 H6 H 0.381563090 0.744863110 0.417087870 H7 H 0.216603140 0.994365560 0.355803400 H8 H 0.230972920 0.631130050 0.465208190 H9 H 0.171128230 0.862661480 0.478789210 H10 H 0.064570890 0.572853690 0.460305780 H11 H 0.046537510 0.756566270 0.387015620 H12 H 0.335449030 0.487175700 0.339940360 H13 H 0.223733470 0.698580330 0.139181760 H14 H 0.342339390 0.926490570 0.075833360 H15 H 0.339484870 0.678022840 0.034359580 H16 H 0.431828420 0.745941480 0.096876670 H17 H 0.317605420 0.968924190 0.520059500 H18 H 0.317794450 1.180582160 0.455936620 H19 H 0.424803350 1.069080630 0.485943810 H20 H 0.057611490 0.211690980 0.404671870 H21 H 0.049336850 0.200835150 0.301846090 H22 H -0.030629660 0.355767440 0.355722870 #END data_-88.858_art_1_4944 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.9933 _cell_length_b 11.9038 _cell_length_c 10.2033 _cell_angle_alpha 150.6995 _cell_angle_beta 63.8084 _cell_angle_gamma 130.1882 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.177607430 0.173637080 0.148732990 O2 O 0.078645600 0.085979220 -0.029875550 O3 O 0.227381270 0.607939400 0.574100890 O4 O 0.473613500 0.709521350 0.432240030 O5 O 0.727360300 0.776991090 0.283426760 C1 C -0.113167880 0.258204400 0.149184550 C2 C -0.179789290 0.281979800 0.337705900 C3 C -0.114951240 0.180807660 0.324545740 C4 C 0.119361220 0.331224130 0.395526920 C5 C 0.263071940 0.608551740 0.427016520 C6 C 0.103106230 0.322076080 0.130543550 C7 C 0.176695820 0.313136760 -0.044830350 C8 C 0.165681200 0.507726750 0.061963360 C9 C -0.052318690 0.428114890 0.061153410 C10 C -0.132146080 0.438523530 0.237849490 C11 C 0.388288280 0.368803110 -0.059576000 C12 C 0.545017410 0.636737240 0.229403600 C13 C 0.478295030 0.362401130 -0.231946940 C14 C -0.353491190 0.346788230 0.219426550 C15 C 0.201483960 0.376243010 0.547911850 H1 H 0.067358470 0.093322040 -0.260682480 H2 H 0.211022700 0.487853770 -0.073707680 H3 H 0.276156520 0.732366510 0.275298520 H4 H -0.057292220 0.570108790 0.140122010 H5 H -0.157301180 0.212187850 -0.158060750 H6 H -0.035431180 0.661274640 0.460197050 H7 H -0.216272970 0.034550130 -0.069387400 H8 H -0.118344420 0.504440210 0.558118700 H9 H -0.347299240 0.160138940 0.280966460 H10 H -0.164522750 0.223184880 0.477715620 H11 H -0.190858580 -0.048669540 0.116272170 H12 H 0.255289270 0.773622400 0.555127990 H13 H 0.362961960 0.196267170 -0.163705030 H14 H 0.367536230 0.163133020 -0.443453260 H15 H 0.618152230 0.378377570 -0.253387820 H16 H 0.519184960 0.540101840 -0.130332440 H17 H -0.408092130 0.378060670 0.363852230 H18 H -0.459530290 0.121308390 0.004417780 H19 H -0.363525620 0.470506710 0.273252290 H20 H 0.190477930 0.533594240 0.760858790 H21 H 0.362583460 0.456578390 0.563770690 H22 H 0.112431450 0.176484650 0.434056320 #END data_-88.853_art_19_359 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 26.0253 _cell_length_b 5.5061 _cell_length_c 10.4979 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.232957940 0.999007870 0.964166870 O2 O 0.182757810 0.925783970 1.011712900 O3 O 0.220102490 1.411523800 0.992302240 O4 O 0.168571980 1.348959730 0.818966780 O5 O 0.130452870 1.256670980 0.637764400 C1 C 0.141329330 1.176268720 1.168277220 C2 C 0.191247880 1.271474940 1.230629820 C3 C 0.242020650 1.168440830 1.178826510 C4 C 0.249464150 1.204227590 1.034031080 C5 C 0.169812510 1.357671040 0.956001970 C6 C 0.147909210 1.131753950 1.023029150 C7 C 0.098021480 1.048168850 0.957925470 C8 C 0.053531400 1.223383210 0.986490190 C9 C 0.045873400 1.251815950 1.130337380 C10 C 0.094450870 1.339310540 1.199904430 C11 C 0.108741240 1.000601390 0.815671830 C12 C 0.135102960 1.212258030 0.749069720 C13 C 0.062053600 0.913159110 0.739754640 C14 C 0.084561280 1.355439980 1.343836460 C15 C 0.304651090 1.245939090 0.993152850 H1 H 0.088266350 0.872666860 1.001140440 H2 H 0.018298410 1.153889680 0.943220980 H3 H 0.060456710 1.401260340 0.942599610 H4 H 0.014394870 1.378737470 1.149172090 H5 H 0.033978310 1.076497640 1.170550270 H6 H 0.103046490 1.523738550 1.166029280 H7 H 0.133362320 0.994752130 1.206768490 H8 H 0.192495290 1.469179550 1.220680810 H9 H 0.189761160 1.233835980 1.332748060 H10 H 0.273533910 1.260776690 1.227837590 H11 H 0.245722450 0.974684320 1.199198960 H12 H 0.146866140 1.515917720 0.982214890 H13 H 0.137850090 0.856616250 0.813558190 H14 H 0.044873620 0.754370380 0.785599270 H15 H 0.073569920 0.863368290 0.643456070 H16 H 0.032720620 1.054034870 0.731356680 H17 H 0.116510720 1.439302530 1.394868540 H18 H 0.078196390 1.174731690 1.384506200 H19 H 0.050259230 1.464206120 1.362925830 H20 H 0.317188570 1.422982910 1.027970560 H21 H 0.306962580 1.244749340 0.889457190 H22 H 0.329552720 1.104800580 1.032067000 #END data_-88.852_art_18_3440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 7.7528 _cell_length_b 31.2244 _cell_length_c 6.4841 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.823343730 0.198341160 4.233476320 O2 O 0.846363510 0.172502570 4.048679010 O3 O 1.073793520 0.175661970 4.394243890 O4 O 0.909575650 0.115393980 4.433924090 O5 O 0.717092320 0.064860100 4.492513060 C1 C 1.134361240 0.155417020 3.940044230 C2 C 1.219474800 0.196540530 4.025470690 C3 C 1.098256290 0.229693930 4.124079170 C4 C 0.987513490 0.211868650 4.302605120 C5 C 1.033761720 0.136396870 4.303440300 C6 C 0.980642160 0.140338400 4.075592920 C7 C 0.899319380 0.098328710 3.999025540 C8 C 1.036204690 0.063129270 3.973631530 C9 C 1.180539210 0.077911580 3.829003980 C10 C 1.268397460 0.119479570 3.900540280 C11 C 0.744898870 0.086803540 4.138153100 C12 C 0.788943980 0.086739750 4.366961300 C13 C 0.650733670 0.045642300 4.076742740 C14 C 1.407140610 0.133197040 3.745031060 C15 C 0.951447910 0.243635860 4.474179190 H1 H 0.847329860 0.105284920 3.845231960 H2 H 0.975551220 0.034312710 3.911401470 H3 H 1.090029050 0.053936720 4.123753200 H4 H 1.277763140 0.052674680 3.813949980 H5 H 1.126892980 0.082873240 3.674094600 H6 H 1.333814420 0.112704320 4.047315500 H7 H 1.074287370 0.163209510 3.791391870 H8 H 1.315951870 0.187492790 4.140645320 H9 H 1.289409310 0.212346700 3.900545190 H10 H 1.177672420 0.255718360 4.185079430 H11 H 1.010997310 0.243687790 4.010266270 H12 H 1.150708670 0.117054800 4.314098530 H13 H 0.654167410 0.113566780 4.122891740 H14 H 0.613018370 0.046940550 3.914345380 H15 H 0.535053090 0.041654060 4.170189790 H16 H 0.730686730 0.017279720 4.100490160 H17 H 1.483618530 0.160199510 3.800461760 H18 H 1.348752210 0.142432020 3.597774840 H19 H 1.496035140 0.106745610 3.714716140 H20 H 1.071476970 0.250277620 4.555990500 H21 H 0.859034920 0.229847590 4.582137820 H22 H 0.899896410 0.273386480 4.410940870 #END data_-88.851_art_19_2468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.8861 _cell_length_b 24.2409 _cell_length_c 9.1715 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.077232690 0.344517510 0.710343210 O2 O 0.976205540 0.384750460 0.800480510 O3 O 0.808683960 0.320195530 0.572816240 O4 O 0.730712360 0.277282070 0.786977870 O5 O 0.706483330 0.230066100 0.991634580 C1 C 0.702274610 0.432542150 0.699027090 C2 C 0.774091440 0.431402880 0.539310970 C3 C 0.975504120 0.405990150 0.512486460 C4 C 0.996902570 0.346195060 0.568530140 C5 C 0.708983970 0.327295130 0.703891910 C6 C 0.766168480 0.380403560 0.785118790 C7 C 0.688364180 0.379411290 0.942256200 C8 C 0.467028680 0.387396290 0.945465980 C9 C 0.409407630 0.440859300 0.867783370 C10 C 0.480856310 0.443558230 0.709124470 C11 C 0.764635950 0.327395130 1.020184850 C12 C 0.727309240 0.274404850 0.935611660 C13 C 0.699169880 0.321731700 1.178988650 C14 C 0.424085480 0.498903090 0.639779770 C15 C 1.127899740 0.309873350 0.476604470 H1 H 0.753591800 0.415106790 0.997164510 H2 H 0.417510060 0.388693030 1.058582160 H3 H 0.392977170 0.352102460 0.895258010 H4 H 0.251362660 0.445717050 0.869798520 H5 H 0.469228330 0.476079220 0.928226510 H6 H 0.406163450 0.410873090 0.647890030 H7 H 0.776352660 0.466483600 0.755474460 H8 H 0.668737500 0.408689920 0.473210220 H9 H 0.776015750 0.473573810 0.497293030 H10 H 1.001457260 0.405843360 0.394856380 H11 H 1.090412980 0.430692240 0.562274730 H12 H 0.555309620 0.329315830 0.675179460 H13 H 0.923359980 0.331127980 1.018990920 H14 H 0.734755660 0.359140010 1.240048060 H15 H 0.772043890 0.286853710 1.230169390 H16 H 0.543126540 0.314432240 1.187648530 H17 H 0.455633800 0.500173850 0.523186370 H18 H 0.501694650 0.533085740 0.691790230 H19 H 0.268537050 0.506440540 0.653170530 H20 H 1.057779570 0.302334910 0.371806270 H21 H 1.150060410 0.270511490 0.531661010 H22 H 1.267688800 0.329977630 0.458786360 #END data_-88.837_art_92_8611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 12.2917 _cell_length_b 12.2917 _cell_length_c 20.2059 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.079820730 -0.244656240 0.522257510 O2 O 0.087739340 -0.334862740 0.568675270 O3 O 0.075341560 -0.351734030 0.428056960 O4 O 0.254948020 -0.370180420 0.455308750 O5 O 0.428047120 -0.357221670 0.482801170 C1 C 0.007977840 -0.506264170 0.538722820 C2 C -0.084139840 -0.458365700 0.495510940 C3 C -0.091665840 -0.333623040 0.492347400 C4 C 0.013720260 -0.277383080 0.468557900 C5 C 0.148261870 -0.416768480 0.463182940 C6 C 0.113416910 -0.436754210 0.535303910 C7 C 0.207784460 -0.485767360 0.575394900 C8 C 0.228499000 -0.604739350 0.555723340 C9 C 0.124902610 -0.672712610 0.563561850 C10 C 0.028335030 -0.628222110 0.523484210 C11 C 0.307115270 -0.409543560 0.570947860 C12 C 0.337393470 -0.379366990 0.500232880 C13 C 0.406865070 -0.448576730 0.609596730 C14 C -0.073466520 -0.697860600 0.535480310 C15 C -0.004290990 -0.175076840 0.428066720 H1 H 0.180953230 -0.485638850 0.627190090 H2 H 0.292915120 -0.638383300 0.586851600 H3 H 0.258451980 -0.609981510 0.504665680 H4 H 0.140659790 -0.756953510 0.548802290 H5 H 0.102331520 -0.675300420 0.616122500 H6 H 0.049136310 -0.635202540 0.470759250 H7 H -0.016914700 -0.500310540 0.590775100 H8 H -0.074940700 -0.488755710 0.444927300 H9 H -0.162046860 -0.489238660 0.513538120 H10 H -0.156826060 -0.312571200 0.457796070 H11 H -0.113342780 -0.298944330 0.540342890 H12 H 0.151005410 -0.494433400 0.437036740 H13 H 0.280384920 -0.332066250 0.592409720 H14 H 0.384970670 -0.465287720 0.661060650 H15 H 0.470003800 -0.386379280 0.608884940 H16 H 0.441863270 -0.522260100 0.588201330 H17 H -0.140695190 -0.675204790 0.502981840 H18 H -0.101482500 -0.690021710 0.586718780 H19 H -0.055586870 -0.783788010 0.526636830 H20 H -0.040141040 -0.197507280 0.380592980 H21 H 0.073561550 -0.135162510 0.419177550 H22 H -0.058803250 -0.119541850 0.454061370 #END data_-88.815_art_19_348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.9587 _cell_length_b 17.8086 _cell_length_c 9.7115 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.772358540 0.735971680 0.358822550 O2 O 0.642735260 0.728795760 0.448217500 O3 O 0.733771100 0.624407860 0.241806850 O4 O 0.816219710 0.577660890 0.447483680 O5 O 0.927462980 0.546453180 0.641737180 C1 C 0.429353660 0.660965130 0.365034420 C2 C 0.452560180 0.680084530 0.211201640 C3 C 0.583126530 0.732860950 0.176733410 C4 C 0.736377830 0.705047940 0.228896300 C5 C 0.685684710 0.598500620 0.369908180 C6 C 0.579760560 0.653407920 0.443500350 C7 C 0.559540910 0.630835700 0.595192700 C8 C 0.463417360 0.559736000 0.608429970 C9 C 0.312234320 0.570524360 0.537590200 C10 C 0.326084740 0.591916990 0.384748880 C11 C 0.713725490 0.627361800 0.665391710 C12 C 0.826174290 0.579254820 0.587725070 C13 C 0.709109730 0.606202570 0.818109200 C14 C 0.170893690 0.604413210 0.321716320 C15 C 0.866936480 0.724889350 0.136404730 H1 H 0.497670740 0.676964500 0.643709730 H2 H 0.446267590 0.546959560 0.717314290 H3 H 0.521383520 0.510963740 0.564749050 H4 H 0.245624980 0.519226470 0.546786270 H5 H 0.249787720 0.614669260 0.591576380 H6 H 0.377224220 0.544196560 0.330691830 H7 H 0.374834960 0.709102870 0.414601620 H8 H 0.468848590 0.627821560 0.153922900 H9 H 0.350324190 0.705475900 0.171275710 H10 H 0.589181840 0.738104070 0.064680970 H11 H 0.564901590 0.789138910 0.218185660 H12 H 0.626570200 0.546017500 0.349961240 H13 H 0.759873180 0.684217360 0.656889050 H14 H 0.632976020 0.643381110 0.873786820 H15 H 0.820019470 0.611314740 0.863161640 H16 H 0.672707740 0.548296940 0.833543600 H17 H 0.175504380 0.612486720 0.210373410 H18 H 0.116895560 0.653778670 0.366937310 H19 H 0.099010060 0.555974290 0.341501380 H20 H 0.857780400 0.692922690 0.040939390 H21 H 0.971138940 0.709912390 0.187485530 H22 H 0.866542680 0.784823530 0.113020250 #END data_-88.774_art_5_6803 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 34.7267 _cell_length_b 6.9027 _cell_length_c 7.8614 _cell_angle_alpha 90.0 _cell_angle_beta 58.0482 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.367421930 0.664738090 0.208461090 O2 O 0.370441650 0.487826990 0.301512710 O3 O 0.360899570 0.871307110 0.454370540 O4 O 0.290091990 0.735845590 0.624182220 O5 O 0.221516020 0.617702200 0.741725630 C1 C 0.402705820 0.504977050 0.506177190 C2 C 0.435343470 0.675020160 0.392037720 C3 C 0.436224880 0.750027000 0.205866150 C4 C 0.389449460 0.814974690 0.247143870 C5 C 0.335570430 0.720216090 0.583416330 C6 C 0.357867180 0.520430230 0.507849350 C7 C 0.323988960 0.357805360 0.628852380 C8 C 0.315168380 0.345160600 0.841804500 C9 C 0.359693280 0.317762440 0.835233330 C10 C 0.394547310 0.478645430 0.718740460 C11 C 0.281455810 0.381275060 0.615960380 C12 C 0.261035130 0.583702800 0.670921210 C13 C 0.245057310 0.226249660 0.728916220 C14 C 0.438798740 0.438393540 0.712162390 C15 C 0.391032040 0.984573100 0.120968840 H1 H 0.340527310 0.222280680 0.551720780 H2 H 0.292444310 0.223657880 0.920931650 H3 H 0.297499630 0.475137020 0.928625600 H4 H 0.352910790 0.310797520 0.987877180 H5 H 0.374599140 0.177523920 0.765339400 H6 H 0.380497400 0.614917420 0.801098040 H7 H 0.418385010 0.371190200 0.422116570 H8 H 0.426652420 0.796609080 0.495474770 H9 H 0.469807500 0.631292340 0.345452370 H10 H 0.459082720 0.874726060 0.147833350 H11 H 0.449716100 0.641315830 0.086931140 H12 H 0.332841800 0.751774530 0.725470980 H13 H 0.293570220 0.369332380 0.456139110 H14 H 0.259781430 0.081589660 0.681382340 H15 H 0.218038140 0.242390660 0.698538780 H16 H 0.229487400 0.237627630 0.890955210 H17 H 0.462701860 0.558826750 0.647786040 H18 H 0.455649660 0.308706290 0.623201910 H19 H 0.431794520 0.413611280 0.863390440 H20 H 0.401104780 1.114364490 0.167047590 H21 H 0.357422430 1.007708410 0.145202400 H22 H 0.415400570 0.956655170 -0.037609750 #END data_-88.761_art_4_1353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.3844 _cell_length_b 13.2883 _cell_length_c 9.1532 _cell_angle_alpha 90.0 _cell_angle_beta 141.8675 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.082455130 0.759376410 0.346766840 O2 O 1.052336870 0.661905830 0.250475900 O3 O 0.757807260 0.822731920 -0.004360100 O4 O 0.915396600 0.829931700 -0.087577830 O5 O 1.111336800 0.849947130 -0.108513170 C1 C 0.704981720 0.595378320 -0.076312780 C2 C 0.621813310 0.645727150 -0.009812520 C3 C 0.779897760 0.706709160 0.221315090 C4 C 0.889236410 0.791470410 0.232396290 C5 C 0.788509240 0.768885600 -0.106017310 C6 C 0.870419640 0.661498370 -0.007240690 C7 C 0.947898030 0.615061280 -0.082088840 C8 C 0.764703480 0.588408210 -0.346650560 C9 C 0.610956300 0.518109930 -0.406593930 C10 C 0.525742810 0.561781020 -0.339005200 C11 C 1.116058250 0.683947820 0.000986430 C12 C 1.047270070 0.793192920 -0.074132490 C13 C 1.208355340 0.645489540 -0.060426030 C14 C 0.378811110 0.486093390 -0.396188120 C15 C 0.939455440 0.884649700 0.366163920 H1 H 1.025077260 0.544312380 0.016767300 H2 H 0.824359130 0.552013480 -0.391942200 H3 H 0.684242690 0.656685390 -0.455450800 H4 H 0.480490050 0.500554320 -0.595847500 H5 H 0.688999090 0.446304990 -0.313762210 H6 H 0.433092500 0.628762260 -0.449009960 H7 H 0.791979090 0.527610250 0.032807140 H8 H 0.492836430 0.695794260 -0.153893840 H9 H 0.556350810 0.587604310 0.002654110 H10 H 0.696194580 0.741118900 0.237940340 H11 H 0.900715630 0.658419490 0.375644030 H12 H 0.636173960 0.764822000 -0.294865520 H13 H 1.241794050 0.687071970 0.194301830 H14 H 1.265655330 0.568514130 0.003950800 H15 H 1.337873040 0.693207130 0.021445600 H16 H 1.093965530 0.646354510 -0.250864440 H17 H 0.299602170 0.518181490 -0.372143590 H18 H 0.464559370 0.419358570 -0.283262110 H19 H 0.258654520 0.461074470 -0.580016910 H20 H 0.794046500 0.922310650 0.265420590 H21 H 1.034223090 0.935853960 0.385505800 H22 H 1.023451380 0.864182800 0.540459060 #END data_-88.761_art_19_2108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.6968 _cell_length_b 10.9778 _cell_length_c 10.6709 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.324161980 0.334415350 0.311696720 O2 O 0.417172100 0.276922420 0.282464290 O3 O 0.365848930 0.524399380 0.234277900 O4 O 0.456571650 0.524617560 0.414155410 O5 O 0.520561590 0.515207580 0.603494990 C1 C 0.509319470 0.351739940 0.107179450 C2 C 0.420336800 0.393510870 0.029033480 C3 C 0.318995530 0.366920780 0.084613780 C4 C 0.302951660 0.420451850 0.216921010 C5 C 0.457827800 0.496311840 0.282422470 C6 C 0.491639990 0.366367850 0.250225870 C7 C 0.580970540 0.330880640 0.329511770 C8 C 0.672817390 0.399271240 0.286050280 C9 C 0.691848560 0.376972440 0.146523470 C10 C 0.605258060 0.413002560 0.062668010 C11 C 0.555415910 0.344199700 0.469539180 C12 C 0.512611240 0.468098350 0.502542660 C13 C 0.638287230 0.310117320 0.559179810 C14 C 0.628008870 0.384258350 -0.075078410 C15 C 0.199398930 0.462177160 0.243135890 H1 H 0.593309170 0.233602370 0.311955290 H2 H 0.735546630 0.368501740 0.340793530 H3 H 0.665906040 0.497255620 0.304328340 H4 H 0.756920970 0.427117230 0.116708220 H5 H 0.708166980 0.280044450 0.132088980 H6 H 0.595693630 0.512114920 0.070355470 H7 H 0.517923600 0.253065160 0.094643430 H8 H 0.425762170 0.491750650 0.013243920 H9 H 0.424039030 0.350565060 -0.063208560 H10 H 0.264357180 0.406567450 0.022004170 H11 H 0.304625710 0.269152650 0.089314520 H12 H 0.508223920 0.561658730 0.240461720 H13 H 0.494525170 0.281298490 0.485919480 H14 H 0.665395250 0.218706500 0.537995150 H15 H 0.612226170 0.311537650 0.655632190 H16 H 0.699226310 0.373981920 0.553231540 H17 H 0.572250600 0.419417650 -0.138595130 H18 H 0.633670180 0.285795170 -0.090006040 H19 H 0.697686040 0.424961200 -0.102452720 H20 H 0.183714450 0.542127210 0.185834240 H21 H 0.192526190 0.486902030 0.341697330 H22 H 0.147545290 0.389939490 0.220660210 #END data_-88.754_art_19_3975 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.8055 _cell_length_b 7.146 _cell_length_c 31.8798 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.079760500 -0.042803990 0.593910320 O2 O 0.987578850 0.087816070 0.622894090 O3 O 0.789044790 -0.151678220 0.565183420 O4 O 0.774663850 -0.295952650 0.629130020 O5 O 0.812802500 -0.450655320 0.688410090 C1 C 0.677081950 0.223351330 0.603995250 C2 C 0.711842360 0.220092660 0.556067600 C3 C 0.913637130 0.149922210 0.541147810 C4 C 0.966712470 -0.048477440 0.556719260 C5 C 0.718102040 -0.131532050 0.605989540 C6 C 0.776872340 0.055321510 0.626428680 C7 C 0.736244750 0.050799330 0.673867070 C8 C 0.514717480 0.059659110 0.682984330 C9 C 0.422679510 0.232960550 0.662688060 C10 C 0.456106650 0.242674960 0.615042100 C11 C 0.846399570 -0.116069630 0.693523970 C12 C 0.806534130 -0.301000300 0.671393450 C13 C 0.819881740 -0.135302720 0.741011760 C14 C 0.366244930 0.422682510 0.597060940 C15 C 1.087000830 -0.163474280 0.526076290 H1 H 0.802418460 0.178604960 0.686692100 H2 H 0.491279100 0.063732820 0.716873970 H3 H 0.440742330 -0.067359340 0.671817580 H4 H 0.264700160 0.236426220 0.669126770 H5 H 0.484914040 0.358898590 0.677287300 H6 H 0.378123410 0.124050170 0.600753710 H7 H 0.752952070 0.346010630 0.616939950 H8 H 0.599144720 0.132473840 0.541464430 H9 H 0.690728280 0.361333580 0.543743400 H10 H 0.912273100 0.147642840 0.506850650 H11 H 1.031424150 0.244504820 0.550755600 H12 H 0.558258510 -0.138316130 0.603582170 H13 H 1.002530100 -0.090426960 0.687221800 H14 H 0.857506580 -0.003945900 0.756673500 H15 H 0.915071440 -0.245438250 0.753076020 H16 H 0.669263850 -0.172526310 0.749358430 H17 H 0.370227820 0.425687950 0.562836690 H18 H 0.444519560 0.546299690 0.608614550 H19 H 0.212526250 0.435786810 0.606607330 H20 H 0.995551660 -0.198211360 0.499066920 H21 H 1.134152450 -0.292806290 0.541171290 H22 H 1.215321630 -0.084630780 0.515636950 #END data_-88.748_art_1_1555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.0164 _cell_length_b 10.1803 _cell_length_c 6.1482 _cell_angle_alpha 112.5558 _cell_angle_beta 110.4732 _cell_angle_gamma 116.933 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.402472140 0.779573520 0.567544310 O2 O 0.333731490 0.592933120 0.344841070 O3 O 0.392473960 0.870698140 0.274449030 O4 O 0.659389770 0.909129160 0.413612980 O5 O 0.933712030 0.974786810 0.628044330 C1 C 0.122164560 0.431643560 -0.187238650 C2 C 0.026075090 0.514009210 -0.161166300 C3 C 0.088176330 0.642851830 0.156235930 C4 C 0.308893820 0.819311950 0.409000970 C5 C 0.452205570 0.775933170 0.183149950 C6 C 0.337799090 0.577752430 0.102175980 C7 C 0.438907650 0.502427990 0.075206040 C8 C 0.416245600 0.437158140 -0.215795530 C9 C 0.201734810 0.284280550 -0.498878230 C10 C 0.094379070 0.353556250 -0.485968090 C11 C 0.649063980 0.653639090 0.375757300 C12 C 0.761003760 0.856209820 0.478759900 C13 C 0.765717070 0.595045840 0.380218070 C14 C -0.120780730 0.191186570 -0.771147050 C15 C 0.364346970 0.998979670 0.653470210 H1 H 0.362190040 0.373664810 0.052977430 H2 H 0.482776360 0.377446820 -0.234329080 H3 H 0.494651650 0.561145550 -0.203627240 H4 H 0.188002590 0.240557360 -0.703888860 H5 H 0.129949370 0.153854540 -0.523739620 H6 H 0.157805200 0.473461660 -0.487905060 H7 H 0.051850680 0.309502720 -0.192251840 H8 H 0.055502960 0.598003300 -0.235897730 H9 H -0.131153040 0.393497410 -0.320058510 H10 H 0.015273840 0.696648840 0.140820630 H11 H 0.042391010 0.560743560 0.229077370 H12 H 0.428127000 0.755030710 -0.019186950 H13 H 0.636615980 0.668963120 0.552490600 H14 H 0.687532410 0.453053470 0.319099500 H15 H 0.905948660 0.700588210 0.607329520 H16 H 0.793900020 0.588773010 0.221889320 H17 H -0.197445070 0.240857940 -0.784305200 H18 H -0.194612800 0.070700950 -0.774531690 H19 H -0.135748100 0.134372910 -0.977802180 H20 H 0.322475300 1.055299980 0.553492570 H21 H 0.520960510 1.108967380 0.836780510 H22 H 0.290678960 0.964292130 0.744834930 #END data_-88.670_art_19_1687 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.6242 _cell_length_b 12.5731 _cell_length_c 8.3526 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.253514020 0.714501300 0.955845630 O2 O 0.175709530 0.748913690 0.860313490 O3 O 0.333182660 0.639027240 0.745039730 O4 O 0.220976290 0.514023630 0.775695420 O5 O 0.119228640 0.394181630 0.849155760 C1 C 0.200056420 0.791592340 0.583357470 C2 C 0.299824650 0.830155810 0.603103330 C3 C 0.338069790 0.831974870 0.774532700 C4 C 0.333405380 0.723661820 0.861500510 C5 C 0.246337840 0.609656840 0.691929860 C6 C 0.176062250 0.700492440 0.701836990 C7 C 0.078516250 0.657411350 0.679046600 C8 C 0.061454120 0.625055840 0.504170260 C9 C 0.080128150 0.718393690 0.391044390 C10 C 0.177463730 0.763367820 0.407014040 C11 C 0.059987280 0.570393100 0.804961920 C12 C 0.133235580 0.484400200 0.809246560 C13 C -0.035750040 0.521489020 0.796445230 C14 C 0.190321300 0.858802540 0.294571860 C15 C 0.412012910 0.702507260 0.975551150 H1 H 0.032479030 0.723944160 0.706091180 H2 H -0.009362880 0.598871050 0.490728410 H3 H 0.104037650 0.556641490 0.471098270 H4 H 0.068502140 0.693871030 0.266932670 H5 H 0.030721790 0.782094460 0.415693100 H6 H 0.225398550 0.701120830 0.368444990 H7 H 0.154370020 0.856662070 0.619164540 H8 H 0.344457780 0.779658760 0.530492360 H9 H 0.305484400 0.910458090 0.554111790 H10 H 0.409835300 0.856016510 0.767974990 H11 H 0.302763970 0.890520510 0.848795270 H12 H 0.254632970 0.586063180 0.567001370 H13 H 0.067170350 0.609822980 0.921414980 H14 H -0.087792840 0.583883510 0.800726940 H15 H -0.046409940 0.467799870 0.897112170 H16 H -0.045604850 0.475224620 0.687169020 H17 H 0.261097990 0.886290790 0.291110040 H18 H 0.147359190 0.925733870 0.331826720 H19 H 0.170776730 0.837611280 0.172297140 H20 H 0.474569740 0.691831790 0.906214790 H21 H 0.398495380 0.629949260 1.042996200 H22 H 0.420562900 0.769099280 1.057991030 #END data_-88.636_art_5_6223 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 21.7767 _cell_length_b 10.4839 _cell_length_c 7.2711 _cell_angle_alpha 90.0 _cell_angle_beta 105.3681 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.378233300 0.960491870 0.395076790 O2 O 0.392569120 0.835087410 0.331196420 O3 O 0.331485520 0.885870960 0.625458620 O4 O 0.252474030 0.837469650 0.357904460 O5 O 0.178154490 0.824988970 0.085475890 C1 C 0.411905980 0.662175840 0.555802950 C2 C 0.440123360 0.744801840 0.734381740 C3 C 0.447504170 0.888051420 0.700338130 C4 C 0.384996620 0.954999940 0.593763270 C5 C 0.308484700 0.789338650 0.493071140 C6 C 0.359571390 0.734151300 0.404461720 C7 C 0.328686290 0.651615660 0.229584820 C8 C 0.304013150 0.525038980 0.289239100 C9 C 0.357570710 0.452491120 0.429135700 C10 C 0.389395650 0.530078070 0.608501190 C11 C 0.279237660 0.732171700 0.085125000 C12 C 0.231549820 0.798558520 0.172618030 C13 C 0.245340800 0.661206560 -0.097574140 C14 C 0.443946280 0.453467990 0.738789490 C15 C 0.379086700 1.091984940 0.653851820 H1 H 0.366879960 0.628505640 0.162438500 H2 H 0.284707310 0.466644830 0.162657940 H3 H 0.264376910 0.541756730 0.353125210 H4 H 0.339153050 0.363186420 0.471635810 H5 H 0.393854280 0.425597040 0.356316500 H6 H 0.353544540 0.546369090 0.687622090 H7 H 0.449473580 0.645375990 0.483451060 H8 H 0.410228800 0.734479850 0.832989490 H9 H 0.486975460 0.707200500 0.808069440 H10 H 0.465053490 0.933937460 0.839460880 H11 H 0.482680310 0.905478040 0.620470780 H12 H 0.291540440 0.714078580 0.571101120 H13 H 0.306131000 0.811408790 0.045901700 H14 H 0.280187740 0.618820570 -0.163505380 H15 H 0.215469940 0.726924820 -0.198945350 H16 H 0.214435200 0.585575540 -0.070208700 H17 H 0.463584490 0.500326060 0.875859650 H18 H 0.482790180 0.439446070 0.671128020 H19 H 0.427188540 0.359189660 0.767880150 H20 H 0.373862050 1.092700890 0.798991970 H21 H 0.336963100 1.135341200 0.558954180 H22 H 0.421345020 1.146375010 0.648912230 #END data_-88.622_art_19_1752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.4773 _cell_length_b 10.0516 _cell_length_c 16.4046 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.357180350 0.644677040 0.777509280 O2 O 0.308850180 0.521982670 0.815470510 O3 O 0.334322070 0.774745620 0.893202990 O4 O 0.101343040 0.749955630 0.860320310 O5 O -0.112049940 0.736603940 0.807427000 C1 C 0.348429880 0.491305930 0.958824380 C2 C 0.485419180 0.574561670 0.963209750 C3 C 0.540939150 0.631113070 0.882255230 C4 C 0.433465690 0.718714110 0.836066360 C5 C 0.215816860 0.695807520 0.907523860 C6 C 0.243406570 0.546482140 0.894423160 C7 C 0.103574960 0.469001210 0.891798400 C8 C 0.036437510 0.459901560 0.976880920 C9 C 0.139225320 0.397473880 1.037897460 C10 C 0.280126810 0.472629280 1.043955670 C11 C 0.008721850 0.527749820 0.824474210 C12 C -0.009616880 0.677850700 0.830924810 C13 C -0.133962280 0.458132980 0.814820770 C14 C 0.379593070 0.402093090 1.103866070 C15 C 0.498087310 0.833516580 0.789121680 H1 H 0.130950590 0.367465510 0.872994730 H2 H -0.059516760 0.399921770 0.973499190 H3 H 0.003221860 0.558513920 0.998211580 H4 H 0.090429820 0.392783650 1.098321710 H5 H 0.160224270 0.294177100 1.019789870 H6 H 0.257831190 0.571906480 1.068887550 H7 H 0.375507190 0.392086220 0.935636970 H8 H 0.468688040 0.657898540 1.005007640 H9 H 0.568748450 0.513447930 0.989966460 H10 H 0.633589580 0.692078420 0.895790770 H11 H 0.575040720 0.552048950 0.841039210 H12 H 0.186915220 0.712645790 0.971104840 H13 H 0.067885660 0.515063410 0.767541740 H14 H -0.118863050 0.351112720 0.806574380 H15 H -0.189451590 0.497271170 0.761830390 H16 H -0.202008370 0.473830870 0.867663230 H17 H 0.475163750 0.459512880 1.115766350 H18 H 0.411335800 0.304591100 1.080354870 H19 H 0.326857830 0.386068930 1.162336550 H20 H 0.539865490 0.905923130 0.832393080 H21 H 0.417088480 0.881359370 0.752135220 H22 H 0.583171240 0.798007450 0.749937640 #END data_-88.616_art_4_3496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.9081 _cell_length_b 9.0139 _cell_length_c 10.3167 _cell_angle_alpha 90.0 _cell_angle_beta 60.8722 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.051238300 0.872305540 1.175854990 O2 O 0.008456420 0.993870080 1.069746390 O3 O 0.085536750 0.933052420 1.297278900 O4 O 0.282521910 0.839637330 1.082102700 O5 O 0.445721370 0.716913950 0.881600610 C1 C 0.082481040 1.219681450 1.141880650 C2 C -0.035165560 1.207408980 1.309165940 C3 C -0.147113700 1.075089800 1.356876320 C4 C -0.066617300 0.922314500 1.312305630 C5 C 0.201089340 0.972867370 1.155642270 C6 C 0.140756080 1.065197620 1.069071990 C7 C 0.263497310 1.075090260 0.904275370 C8 C 0.397374280 1.177214810 0.881809740 C9 C 0.337413080 1.331457930 0.946403680 C10 C 0.216084420 1.328097090 1.111930290 C11 C 0.309983150 0.917093510 0.840687640 C12 C 0.355950110 0.817870840 0.932218330 C13 C 0.430950670 0.911303030 0.676007900 C14 C 0.157233660 1.485455890 1.167848080 C15 C -0.150782910 0.798632610 1.421963170 H1 H 0.205952910 1.126946560 0.847933040 H2 H 0.479273900 1.186530870 0.763356830 H3 H 0.462250740 1.129118520 0.932624420 H4 H 0.433849260 1.402456250 0.930787000 H5 H 0.286402630 1.383654070 0.884117640 H6 H 0.273338890 1.287501620 1.173379460 H7 H 0.021990760 1.263947600 1.084999930 H8 H 0.028040770 1.202078400 1.371338970 H9 H -0.103959040 1.308973150 1.344489290 H10 H -0.217323150 1.077876730 1.477789400 H11 H -0.226169790 1.083200460 1.311605100 H12 H 0.283934950 1.039026530 1.171898740 H13 H 0.203638170 0.865641090 0.854049610 H14 H 0.393213310 0.977695140 0.610768160 H15 H 0.447730550 0.797234600 0.636206150 H16 H 0.543083830 0.952655160 0.655936740 H17 H 0.082294140 1.489288140 1.287921160 H18 H 0.092179850 1.529430140 1.115691390 H19 H 0.254201250 1.560457780 1.140482760 H20 H -0.145202650 0.819342060 1.523443570 H21 H -0.094653930 0.692996360 1.374930300 H22 H -0.271388790 0.794111890 1.447766310 #END data_-88.612_art_19_1597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.4332 _cell_length_b 14.3135 _cell_length_c 19.2032 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.512508820 -1.832623390 0.661912240 O2 O 0.406702710 -1.922728830 0.680302220 O3 O 0.900407320 -1.889809410 0.636052060 O4 O 0.911441530 -1.901297730 0.754775010 O5 O 0.900099040 -1.887268290 0.869064920 C1 C 0.567455070 -2.060662720 0.625552410 C2 C 0.641663860 -2.012913570 0.556440570 C3 C 0.576895100 -1.908818620 0.549109140 C4 C 0.683548910 -1.846348990 0.607367980 C5 C 0.854065510 -1.950435130 0.691401410 C6 C 0.595430330 -1.994100790 0.688981660 C7 C 0.533947430 -2.041549780 0.758687280 C8 C 0.682072790 -2.132124690 0.768129220 C9 C 0.638773750 -2.198779720 0.706976470 C10 C 0.701643710 -2.155250620 0.635977470 C11 C 0.558397370 -1.969509370 0.817962610 C12 C 0.803833340 -1.918193990 0.817769870 C13 C 0.499062610 -2.007789480 0.890479380 C14 C 0.645752560 -2.224571530 0.577050150 C15 C 0.756347780 -1.748949570 0.584096070 H1 H 0.338906680 -2.061017500 0.755616330 H2 H 0.627087710 -2.165948720 0.816698510 H3 H 0.879143720 -2.116925810 0.773403430 H4 H 0.747134720 -2.262551390 0.714119990 H5 H 0.444891050 -2.220452390 0.706786310 H6 H 0.900666360 -2.141595140 0.635168750 H7 H 0.369195090 -2.075240210 0.623664470 H8 H 0.840522440 -2.020268280 0.549346770 H9 H 0.555121480 -2.050358520 0.513330160 H10 H 0.650675130 -1.884339100 0.499368090 H11 H 0.377963250 -1.897932730 0.547728650 H12 H 0.991447630 -2.005822880 0.687401320 H13 H 0.424712770 -1.914433060 0.805872550 H14 H 0.317495480 -2.040765550 0.890629660 H15 H 0.499312760 -1.951304000 0.928508290 H16 H 0.634727250 -2.059135600 0.907655160 H17 H 0.710347630 -2.199609410 0.526540930 H18 H 0.447585960 -2.237534720 0.572985520 H19 H 0.735572980 -2.291601000 0.587082880 H20 H 0.915823670 -1.754038510 0.549778590 H21 H 0.805776410 -1.707110270 0.629431850 H22 H 0.604708960 -1.715658480 0.556297520 #END data_-88.601_art_19_1194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.7683 _cell_length_b 18.1184 _cell_length_c 8.8626 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.754997960 0.417053670 0.652438960 O2 O 0.777282870 0.464794490 0.782221200 O3 O 0.952959830 0.348543760 0.683978510 O4 O 1.046277460 0.455945660 0.595797230 O5 O 1.109730510 0.558002510 0.479759080 C1 C 0.903460790 0.417107830 0.993327850 C2 C 0.859599200 0.335747810 0.972375680 C3 C 0.757286900 0.319840500 0.844631900 C4 C 0.805476980 0.345940390 0.687403600 C5 C 1.008630110 0.415822860 0.729740300 C6 C 0.916316350 0.458374550 0.840288150 C7 C 0.966242190 0.538397910 0.857982610 C8 C 1.099570960 0.541888150 0.949726520 C9 C 1.081274770 0.504877440 1.103736080 C10 C 1.033649740 0.424189820 1.092396190 C11 C 0.971095370 0.575450310 0.701486850 C12 C 1.050596460 0.531067500 0.584879910 C13 C 1.017974740 0.656064220 0.703516580 C14 C 1.012803870 0.391457570 1.250526270 C15 C 0.759952610 0.297217490 0.557635480 H1 H 0.887046880 0.566964720 0.923555210 H2 H 1.129265140 0.599517550 0.965343970 H3 H 1.183968710 0.515776720 0.887868080 H4 H 1.177357970 0.507199960 1.167160200 H5 H 1.006002900 0.536266530 1.169705940 H6 H 1.115807290 0.392596010 1.037584000 H7 H 0.820417190 0.446328250 1.051615790 H8 H 0.951033360 0.302262050 0.952454320 H9 H 0.814737060 0.315957620 1.077806590 H10 H 0.741504140 0.260136600 0.839686020 H11 H 0.657761810 0.345074690 0.866917130 H12 H 1.105043760 0.402468300 0.785709450 H13 H 0.865635840 0.573840270 0.659138360 H14 H 0.955932990 0.688015620 0.782784960 H15 H 1.007326570 0.680210540 0.591545660 H16 H 1.125386260 0.661306990 0.735894390 H17 H 0.991959540 0.332287890 1.247244170 H18 H 0.927274870 0.418416400 1.308409570 H19 H 1.104436300 0.399611630 1.319415800 H20 H 0.813272680 0.244434230 0.565185540 H21 H 0.786403300 0.323530480 0.450910980 H22 H 0.649675120 0.287907670 0.562632290 #END data_-88.598_art_19_1161 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 16.7843 _cell_length_b 11.107 _cell_length_c 8.5421 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.583500170 0.907249770 -0.772446890 O2 O 0.652045920 0.929988770 -0.872548210 O3 O 0.531729850 0.752794490 -0.923285990 O4 O 0.500211840 0.912957570 -1.079646550 O5 O 0.461291020 1.081129900 -1.193461020 C1 C 0.706104500 0.765938390 -1.021678650 C2 C 0.683149400 0.665842090 -0.904226880 C3 C 0.643561800 0.706855110 -0.750933390 C4 C 0.567188690 0.782365180 -0.774442200 C5 C 0.559290690 0.822137420 -1.048222580 C6 C 0.644358270 0.870163470 -1.023591080 C7 C 0.663997370 0.967946110 -1.145049010 C8 C 0.676075860 0.913139440 -1.308511560 C9 C 0.740780930 0.815993340 -1.304959570 C10 C 0.723344120 0.714729540 -1.187129500 C11 C 0.601312680 1.069064930 -1.134439820 C12 C 0.515924510 1.023293210 -1.142937690 C13 C 0.614603030 1.173312890 -1.248717130 C14 C 0.791790930 0.623033770 -1.185780620 C15 C 0.503821860 0.763628830 -0.650258650 H1 H 0.721158680 1.006910210 -1.108718290 H2 H 0.693016850 0.984117380 -1.390558500 H3 H 0.620119960 0.875326560 -1.353179940 H4 H 0.748186510 0.777063030 -1.421805690 H5 H 0.798022310 0.857972900 -1.275011380 H6 H 0.669580070 0.667355630 -1.227093680 H7 H 0.760994220 0.809020460 -0.979887270 H8 H 0.642774200 0.602658510 -0.962202230 H9 H 0.736645310 0.614845470 -0.874002120 H10 H 0.627682020 0.626310950 -0.684247380 H11 H 0.684537520 0.759330030 -0.678721710 H12 H 0.558632360 0.762942910 -1.150224400 H13 H 0.606049710 1.104603220 -1.015007320 H14 H 0.675043050 1.208850350 -1.236404800 H15 H 0.572383460 1.245557700 -1.225028070 H16 H 0.605855100 1.145661560 -1.370171860 H17 H 0.778022960 0.543915970 -1.114958380 H18 H 0.846421990 0.663572930 -1.139508780 H19 H 0.804455890 0.591806990 -1.304608130 H20 H 0.479492790 0.673002600 -0.662189620 H21 H 0.455941990 0.828693910 -0.667063100 H22 H 0.529326810 0.774398530 -0.533586560 #END data_-88.593_art_19_1795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.0739 _cell_length_b 12.6459 _cell_length_c 15.4514 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.131252460 0.476536300 0.289141590 O2 O 0.232004970 0.385304260 0.266187560 O3 O 0.279557200 0.596845210 0.207026810 O4 O 0.464130520 0.571162060 0.317280360 O5 O 0.605466110 0.551525240 0.438309170 C1 C 0.366594340 0.383277400 0.127612530 C2 C 0.234853470 0.450289550 0.079985890 C3 C 0.081658290 0.482752440 0.132772370 C4 C 0.122121600 0.544308280 0.216513860 C5 C 0.415528540 0.536196850 0.232318640 C6 C 0.385762230 0.416457880 0.223920540 C7 C 0.521827270 0.354260660 0.271440150 C8 C 0.687149970 0.359829250 0.222377360 C9 C 0.666681290 0.320395780 0.129293290 C10 C 0.533851520 0.381289480 0.078307950 C11 C 0.527576910 0.389858750 0.366816360 C12 C 0.540609710 0.509231590 0.377613540 C13 C 0.657399790 0.332776330 0.421869620 C14 C 0.515881770 0.335271330 -0.013161820 C15 C -0.004126510 0.628007660 0.240765920 H1 H 0.481676600 0.271363350 0.271077390 H2 H 0.779194320 0.311530240 0.255894510 H3 H 0.736080570 0.440780330 0.222494590 H4 H 0.785009360 0.325744080 0.094965500 H5 H 0.633559420 0.236186070 0.130515850 H6 H 0.576610260 0.463368200 0.071467060 H7 H 0.321350220 0.301533780 0.131248470 H8 H 0.293573250 0.522401650 0.055717240 H9 H 0.192210230 0.406545280 0.023226700 H10 H 0.004700550 0.533372590 0.091840650 H11 H 0.006768330 0.414181740 0.150573460 H12 H 0.516951750 0.559112440 0.189534020 H13 H 0.404919540 0.371379520 0.393311060 H14 H 0.641864110 0.247114330 0.416556410 H15 H 0.644268740 0.355277850 0.489586120 H16 H 0.783417670 0.352963790 0.402255100 H17 H 0.434495320 0.382855570 -0.053977360 H18 H 0.465680340 0.254855160 -0.010816350 H19 H 0.636551550 0.331356350 -0.045138090 H20 H 0.001582510 0.691988040 0.193489930 H21 H 0.025251420 0.659718430 0.304560070 H22 H -0.128580530 0.594358870 0.241313750 #END data_-88.588_art_18_5919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 6.8845 _cell_length_b 29.0152 _cell_length_c 7.9321 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.329136070 0.630018420 0.508335950 O2 O 0.506403290 0.627654940 0.408707170 O3 O 0.121609540 0.637874170 0.280530710 O4 O 0.256634710 0.709873050 0.281877710 O5 O 0.374389550 0.779317370 0.329683690 C1 C 0.489157700 0.596542540 0.128583140 C2 C 0.319082980 0.563076470 0.163616440 C3 C 0.244156440 0.561046650 0.346053080 C4 C 0.178614890 0.608093400 0.417359020 C5 C 0.272716590 0.664097320 0.213226470 C6 C 0.473314720 0.641446630 0.234436750 C7 C 0.635931920 0.676191000 0.195584640 C8 C 0.648230610 0.686290760 0.005711640 C9 C 0.676054960 0.641679400 -0.094548310 C10 C 0.515185200 0.605985540 -0.062506340 C11 C 0.612090300 0.718695160 0.310350740 C12 C 0.408887910 0.739343620 0.305063450 C13 C 0.767080180 0.755911160 0.285522330 C14 C 0.555895240 0.561656050 -0.162117550 C15 C 0.008763750 0.605656720 0.538767320 H1 H 0.772056360 0.659257610 0.232218590 H2 H 0.769764080 0.709591540 -0.018344030 H3 H 0.517646230 0.704416920 -0.037819200 H4 H 0.682762690 0.649378160 -0.229544270 H5 H 0.816882540 0.626426590 -0.061177230 H6 H 0.378323050 0.620457280 -0.110283380 H7 H 0.623543200 0.580427540 0.174144360 H8 H 0.196953380 0.572315310 0.082089880 H9 H 0.363261070 0.528314370 0.127106960 H10 H 0.119388340 0.537734550 0.348889930 H11 H 0.353433900 0.546901000 0.431441930 H12 H 0.240845670 0.667649640 0.079045420 H13 H 0.624391960 0.705626130 0.439655870 H14 H 0.912306850 0.740975260 0.297168730 H15 H 0.750732090 0.782780020 0.380413770 H16 H 0.755314780 0.772454160 0.162303180 H17 H 0.435421650 0.537262340 -0.155505580 H18 H 0.686186500 0.544336080 -0.114505950 H19 H 0.580467900 0.569579640 -0.295198060 H20 H -0.121361220 0.595760390 0.469100090 H21 H -0.014727970 0.639443960 0.595354000 H22 H 0.037175840 0.580333100 0.637446690 #END data_-88.578_art_5_5555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,+y,-z 4 1/2-x,1/2+y,-z _cell_length_a 16.5229 _cell_length_b 7.1718 _cell_length_c 13.6438 _cell_angle_alpha 90.0 _cell_angle_beta 105.7066 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.258284780 1.124147410 0.774237990 O2 O 0.290377780 1.032303010 0.697293840 O3 O 0.309932560 0.905764680 0.900630510 O4 O 0.201493150 0.737926920 0.799342270 O5 O 0.083783980 0.618926180 0.702708730 C1 C 0.415984530 0.848285560 0.751752190 C2 C 0.456049980 0.962667400 0.848838860 C3 C 0.407576390 1.136442280 0.867007230 C4 C 0.316466780 1.096521170 0.870308070 C5 C 0.289799410 0.779136070 0.820049910 C6 C 0.318527600 0.843002850 0.727150500 C7 C 0.277589410 0.722486440 0.633656560 C8 C 0.315819350 0.525751570 0.644123260 C9 C 0.411296410 0.535043020 0.661932210 C10 C 0.455585330 0.651448940 0.755748620 C11 C 0.181217500 0.731096530 0.613186160 C12 C 0.151018890 0.686419750 0.706531830 C13 C 0.132589920 0.618010310 0.520817860 C14 C 0.550492380 0.660229440 0.766869700 C15 C 0.285499220 1.218924710 0.943287530 H1 H 0.293182230 0.789685450 0.568839660 H2 H 0.287838110 0.446308680 0.574919200 H3 H 0.300385790 0.449340530 0.706376350 H4 H 0.437691000 0.394059320 0.670159970 H5 H 0.425289130 0.595263010 0.594340000 H6 H 0.446832580 0.579724030 0.823321950 H7 H 0.427828590 0.921825670 0.686431320 H8 H 0.464714710 0.871558440 0.915197160 H9 H 0.518806860 1.007077680 0.846722920 H10 H 0.441533790 1.196664620 0.940226000 H11 H 0.405179240 1.242727880 0.808945040 H12 H 0.322099520 0.649731930 0.849513090 H13 H 0.164567240 0.878459950 0.598504960 H14 H 0.152228640 0.657526970 0.453303960 H15 H 0.065380590 0.643885790 0.506012430 H16 H 0.142297170 0.468256070 0.532945090 H17 H 0.585029450 0.726210690 0.838001880 H18 H 0.563562920 0.738535430 0.703934590 H19 H 0.576060880 0.519843060 0.765787750 H20 H 0.319627610 1.182574760 1.021157280 H21 H 0.218622880 1.194320140 0.933188230 H22 H 0.295968190 1.365723550 0.929583230 #END data_-88.573_art_19_4730 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 17.2487 _cell_length_b 6.3652 _cell_length_c 14.1791 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.871623540 -0.035678270 0.615223030 O2 O 0.829655140 0.045666880 0.533996810 O3 O 0.874761410 0.279359210 0.696688060 O4 O 0.964464820 0.351174390 0.582413390 O5 O 1.059833470 0.368241080 0.479165280 C1 C 0.742102060 0.334541870 0.556797300 C2 C 0.719853930 0.278842280 0.659439180 C3 C 0.754911230 0.076016610 0.700030170 C4 C 0.844398610 0.068327680 0.696878540 C5 C 0.883686510 0.366441470 0.607055720 C6 C 0.827338710 0.274481580 0.533757060 C7 C 0.851858700 0.337741350 0.433430590 C8 C 0.835750230 0.571587830 0.414961760 C9 C 0.750266090 0.623325170 0.432530030 C10 C 0.723049930 0.566433350 0.532574390 C11 C 0.935951200 0.265431480 0.416036880 C12 C 0.992136990 0.336495550 0.492450230 C13 C 0.967312550 0.317009790 0.317730210 C14 C 0.636416140 0.615459880 0.544128400 C15 C 0.881659880 -0.046389240 0.778928630 H1 H 0.814757440 0.247169320 0.385483890 H2 H 0.850888760 0.609409940 0.342097230 H3 H 0.872833790 0.670853870 0.459324240 H4 H 0.739846870 0.790658340 0.419936120 H5 H 0.714545450 0.538006160 0.381120420 H6 H 0.754856280 0.666842420 0.582357270 H7 H 0.707830240 0.234942930 0.509286500 H8 H 0.736728160 0.408992530 0.705469550 H9 H 0.656799040 0.266349050 0.664151720 H10 H 0.736875690 0.063613050 0.773757660 H11 H 0.733011280 -0.062997130 0.663550710 H12 H 0.872230530 0.534173440 0.614990940 H13 H 0.935042920 0.094020370 0.423850080 H14 H 0.928115000 0.256764960 0.263475810 H15 H 1.024110720 0.245366840 0.307951490 H16 H 0.974259820 0.485918260 0.307277920 H17 H 0.616803980 0.596387590 0.616823340 H18 H 0.601203030 0.512563900 0.499418610 H19 H 0.624314400 0.777619370 0.523348150 H20 H 0.872980000 0.045315490 0.843073400 H21 H 0.943707970 -0.062479320 0.766162240 H22 H 0.855692810 -0.201509800 0.787652380 #END data_-88.567_art_4_1471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.4101 _cell_length_b 9.8662 _cell_length_c 37.4668 _cell_angle_alpha 90.0 _cell_angle_beta 160.2101 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -4.053581130 0.511371230 0.925221220 O2 O -4.573092040 0.483514600 0.865037310 O3 O -4.622423990 0.623584610 0.790540640 O4 O -4.932620810 0.406157840 0.729489050 O5 O -5.061274590 0.188286970 0.698020630 C1 C -5.428110410 0.637988470 0.727383030 C2 C -5.049400560 0.765884820 0.778977820 C3 C -4.348014280 0.747503600 0.888770270 C4 C -4.149279600 0.638732670 0.893423570 C5 C -5.072896590 0.527940250 0.726457350 C6 C -5.160192420 0.508293950 0.752828930 C7 C -5.546944060 0.380896600 0.698129270 C8 C -6.226207030 0.403252470 0.578812930 C9 C -6.488623260 0.526704880 0.556122800 C10 C -6.124498550 0.657583780 0.607584980 C11 C -5.234678560 0.257248610 0.730915390 C12 C -5.085998780 0.278302100 0.715528710 C13 C -5.571788280 0.122816750 0.682551160 C14 C -6.399071230 0.775830450 0.584753810 C15 C -3.552554100 0.669704060 0.970069870 H1 H -5.527242060 0.365362250 0.730278790 H2 H -6.492057630 0.313059180 0.543016210 H3 H -6.277955730 0.415908970 0.541540450 H4 H -6.970637300 0.542055920 0.470913850 H5 H -6.488950360 0.506447370 0.584890190 H6 H -6.175243510 0.682193670 0.570960580 H7 H -5.378318100 0.618717980 0.764112260 H8 H -5.217470430 0.806948140 0.726603680 H9 H -5.137018410 0.843385020 0.785074500 H10 H -4.150466190 0.844468690 0.912267650 H11 H -4.141556310 0.721440950 0.947694320 H12 H -5.501327850 0.566002800 0.645976860 H13 H -4.779306550 0.249758990 0.816763030 H14 H -5.651014090 0.106100330 0.698284540 H15 H -5.297471910 0.039136210 0.716342300 H16 H -6.015417020 0.120236200 0.597405270 H17 H -6.190739500 0.872910810 0.611240960 H18 H -6.335129290 0.760267850 0.623755530 H19 H -6.894107820 0.784088610 0.500077710 H20 H -3.626471540 0.755858300 0.940423950 H21 H -3.416673770 0.582175270 0.976019940 H22 H -3.188688320 0.694081410 1.047694550 #END data_-88.530_art_19_6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.8507 _cell_length_b 31.0604 _cell_length_c 8.3865 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.906692420 0.144404770 -0.954372860 O2 O 0.867309020 0.120959180 -0.806632980 O3 O 0.545227530 0.174492140 -0.967653580 O4 O 0.457983340 0.105106040 -1.035436230 O5 O 0.422511340 0.039246220 -1.130327460 C1 C 0.598861990 0.149674240 -0.617954660 C2 C 0.637644320 0.197528210 -0.660995950 C3 C 0.822231570 0.207012210 -0.786652550 C4 C 0.784991350 0.183687590 -0.947276670 C5 C 0.475984540 0.135001730 -0.904840420 C6 C 0.625615990 0.119676160 -0.765049170 C7 C 0.576908790 0.072149100 -0.726554890 C8 C 0.342686010 0.066785740 -0.646066160 C9 C 0.326598400 0.094673350 -0.495924610 C10 C 0.370028920 0.142702000 -0.528308660 C11 C 0.615508550 0.044834400 -0.877655670 C12 C 0.487181570 0.061632890 -1.022804500 C13 C 0.575031660 -0.003467060 -0.854879640 C14 C 0.359284550 0.168437260 -0.372185530 C15 C 0.861994610 0.208888290 -1.092538190 H1 H 0.707212710 0.062417700 -0.639624120 H2 H 0.317319240 0.032989620 -0.614607530 H3 H 0.204273240 0.074990480 -0.728960560 H4 H 0.158228700 0.090816070 -0.440779310 H5 H 0.451684790 0.083145990 -0.408130920 H6 H 0.231453450 0.154415420 -0.605401070 H7 H 0.737149150 0.139491590 -0.537918590 H8 H 0.476393810 0.211167240 -0.703564730 H9 H 0.682129270 0.215118820 -0.552531010 H10 H 0.821840960 0.241681020 -0.809366180 H11 H 0.992530980 0.198584070 -0.743348760 H12 H 0.301349620 0.139784250 -0.862591690 H13 H 0.795565370 0.049566890 -0.909547820 H14 H 0.676179060 -0.015490650 -0.754670240 H15 H 0.624704490 -0.020936410 -0.962069820 H16 H 0.395322150 -0.010749630 -0.832396500 H17 H 0.367113240 0.203124730 -0.392389990 H18 H 0.500690210 0.159656660 -0.293009510 H19 H 0.199824440 0.161690740 -0.308927210 H20 H 0.749184400 0.236532700 -1.108289990 H21 H 0.850885480 0.188475490 -1.198015010 H22 H 1.037459020 0.220055160 -1.077171620 #END data_-88.513_art_19_3650 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.4927 _cell_length_b 8.5031 _cell_length_c 24.205 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.430323480 0.955473150 0.540640400 O2 O -0.349825140 1.098586110 0.562262570 O3 O -0.670590460 0.954800430 0.600756350 O4 O -0.449798030 0.880231030 0.660476150 O5 O -0.225057920 0.778285860 0.707107040 C1 C -0.540770360 1.294549690 0.602374270 C2 C -0.705616950 1.258018230 0.566145950 C3 C -0.681765650 1.131408610 0.521407020 C4 C -0.617970030 0.970747800 0.543737570 C5 C -0.546307070 1.012674160 0.638548720 C6 C -0.428859550 1.144829080 0.614806670 C7 C -0.269001940 1.177152070 0.652995190 C8 C -0.328198450 1.260973210 0.706169800 C9 C -0.428368930 1.413156770 0.692669790 C10 C -0.591615740 1.387042370 0.655296920 C11 C -0.162979280 1.023595510 0.661323430 C12 C -0.278562760 0.885889230 0.679643230 C13 C 0.001793850 1.040140690 0.698259970 C14 C -0.681625010 1.544693880 0.641886410 C15 C -0.691402170 0.829472950 0.512988670 H1 H -0.181960950 1.258463710 0.630340010 H2 H -0.210999380 1.287772750 0.731316380 H3 H -0.412280080 1.183605660 0.731447290 H4 H -0.471064910 1.470737960 0.730906060 H5 H -0.336522270 1.495183330 0.672186040 H6 H -0.688360020 1.315887820 0.678528380 H7 H -0.449605200 1.368825940 0.578295220 H8 H -0.815622590 1.221653690 0.592983970 H9 H -0.748589630 1.366330070 0.545830410 H10 H -0.810867800 1.113928160 0.501250760 H11 H -0.587692880 1.169026690 0.489564800 H12 H -0.623772040 1.058910790 0.673116920 H13 H -0.118062580 0.988778080 0.619967900 H14 H 0.087630160 1.134868090 0.683163680 H15 H 0.077915490 0.930973270 0.698257340 H16 H -0.034124810 1.065323030 0.741074170 H17 H -0.807730910 1.529501830 0.619942150 H18 H -0.594561670 1.618250000 0.616318180 H19 H -0.710057820 1.609658090 0.679869080 H20 H -0.834271800 0.820401530 0.521091730 H21 H -0.625984840 0.722952460 0.527772180 H22 H -0.669214480 0.842216200 0.468656910 #END data_-88.467_art_19_3965 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.6128 _cell_length_b 28.8199 _cell_length_c 8.186 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.515286120 0.871792100 0.067494740 O2 O 0.591204650 0.876995250 -0.098392800 O3 O 0.830154050 0.870966820 0.191008220 O4 O 0.832823020 0.798753580 0.075324590 O5 O 0.783956760 0.727715040 -0.016499600 C1 C 0.906719650 0.916570460 -0.139273230 C2 C 0.887570730 0.949159570 0.009986610 C3 C 0.690543700 0.945771240 0.108968910 C4 C 0.644104780 0.896603770 0.174152170 C5 C 0.887665070 0.846613420 0.051249160 C6 C 0.808065150 0.868463880 -0.107736730 C7 C 0.833910120 0.834717020 -0.251735000 C8 C 1.057208850 0.830309000 -0.301316310 C9 C 1.146844150 0.877943720 -0.341578850 C10 C 1.128101210 0.912844010 -0.200342020 C11 C 0.725500100 0.788751250 -0.211638140 C12 C 0.786175110 0.768427970 -0.047121650 C13 C 0.737851650 0.752116010 -0.346674060 C14 C 1.214274800 0.960165630 -0.251082990 C15 C 0.538909000 0.895542710 0.338723360 H1 H 0.753241430 0.850439660 -0.354971850 H2 H 1.069462350 0.807605900 -0.407733430 H3 H 1.145256330 0.813595170 -0.204123980 H4 H 1.306298310 0.874293110 -0.375192160 H5 H 1.069734510 0.892078460 -0.449463880 H6 H 1.220754440 0.899920610 -0.098604310 H7 H 0.816418260 0.931207190 -0.239314220 H8 H 1.013833200 0.942474770 0.093084290 H9 H 0.903970000 0.985005920 -0.031379740 H10 H 0.703721740 0.969126680 0.213712370 H11 H 0.560296140 0.957261810 0.037562820 H12 H 1.052711690 0.847122270 0.049798590 H13 H 0.565954030 0.797930270 -0.194440780 H14 H 0.685236130 0.766583020 -0.462633290 H15 H 0.643568390 0.722388120 -0.315714960 H16 H 0.891828000 0.739276940 -0.363309370 H17 H 1.221597390 0.984486120 -0.149023770 H18 H 1.121917530 0.975950210 -0.347256730 H19 H 1.367667390 0.956216460 -0.299004790 H20 H 0.644081960 0.907657720 0.432136720 H21 H 0.494098110 0.860049680 0.367253860 H22 H 0.405714330 0.917892040 0.337271170 #END data_-88.460_art_19_261 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 11.6997 _cell_length_b 14.9761 _cell_length_c 8.8221 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.949975790 0.533012740 0.129254640 O2 O 0.854333550 0.537943250 0.234432260 O3 O 1.063236250 0.635375980 0.256099480 O4 O 0.931724810 0.730585120 0.152963350 O5 O 0.811139650 0.810314390 0.016712340 C1 C 0.892472910 0.573449570 0.494998560 C2 C 1.012991290 0.531178690 0.500204550 C3 C 1.053634830 0.483564680 0.355529570 C4 C 1.052507100 0.542993110 0.212390940 C5 C 0.959445160 0.678045230 0.284595960 C6 C 0.864730370 0.613785280 0.336948570 C7 C 0.747439600 0.660000840 0.331331080 C8 C 0.735601440 0.729455500 0.458578380 C9 C 0.756339040 0.686562640 0.613713500 C10 C 0.873497330 0.640662490 0.626315650 C11 C 0.725897600 0.694958190 0.169473320 C12 C 0.823383420 0.751791210 0.108176520 C13 C 0.610727540 0.741785790 0.147997070 C14 C 0.886808860 0.596531170 0.782401570 C15 C 1.147413970 0.523456280 0.100111090 H1 H 0.684044710 0.607506610 0.352810860 H2 H 0.649943430 0.758429350 0.455165020 H3 H 0.795078420 0.785160810 0.441076320 H4 H 0.748656170 0.736977980 0.703001710 H5 H 0.689058240 0.637071100 0.635490050 H6 H 0.939391640 0.692685300 0.617270850 H7 H 0.829275540 0.519820190 0.508127870 H8 H 1.075248370 0.583250450 0.527572530 H9 H 1.015951050 0.483047830 0.593189130 H10 H 1.141431960 0.461123610 0.374412640 H11 H 1.002318600 0.424273710 0.331678810 H12 H 0.976525610 0.726266860 0.374572900 H13 H 0.727233470 0.635718070 0.096399980 H14 H 0.541074520 0.698601460 0.186201300 H15 H 0.597481930 0.757526420 0.028714170 H16 H 0.606293440 0.804555800 0.210684210 H17 H 0.972992370 0.570826280 0.800924720 H18 H 0.826805380 0.540916270 0.795427740 H19 H 0.868944110 0.644677460 0.872526810 H20 H 1.228859770 0.543453660 0.149864320 H21 H 1.133353870 0.561853240 -0.003216840 H22 H 1.149764560 0.452356040 0.073228120 #END data_-88.446_art_4_879 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 25.2318 _cell_length_b 7.6615 _cell_length_c 12.3648 _cell_angle_alpha 90.0 _cell_angle_beta 19.0106 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.200838100 0.079533780 0.549103310 O2 O 1.316941810 0.087229380 0.236344270 O3 O 1.079550670 -0.178688080 0.728817980 O4 O 0.973887290 0.005644050 0.805322350 O5 O 0.861059220 0.212150730 0.924025400 C1 C 1.408669470 -0.181484560 -0.019836890 C2 C 1.393115100 -0.292597160 0.114058030 C3 C 1.340511780 -0.195883250 0.318726230 C4 C 1.177254210 -0.097424930 0.623035840 C5 C 1.105207430 -0.112760260 0.575541900 C6 C 1.276726160 -0.036574030 0.228576980 C7 C 1.285036060 0.070154110 0.107366490 C8 C 1.281613670 -0.049321510 0.014173700 C9 C 1.419264710 -0.183754500 -0.246395770 C10 C 1.414924510 -0.296279450 -0.135109570 C11 C 1.153882500 0.213919680 0.363392230 C12 C 0.984686420 0.145099490 0.716137680 C13 C 1.150382280 0.331473770 0.270064250 C14 C 1.559227920 -0.423510960 -0.412065890 C15 C 1.075899900 -0.093088150 0.921029030 H1 H 1.403625050 0.135926450 -0.120538270 H2 H 1.294212880 0.029806190 -0.083158750 H3 H 1.163731090 -0.115610070 0.234665690 H4 H 1.414339460 -0.268840470 -0.307954420 H5 H 1.536544820 -0.115389530 -0.476618120 H6 H 1.303071290 -0.374768390 0.078218070 H7 H 1.523457860 -0.108542740 -0.237046730 H8 H 1.305775750 -0.397728720 0.267893740 H9 H 1.509999900 -0.355313620 -0.095294900 H10 H 1.327778060 -0.292464950 0.407858960 H11 H 1.432633080 -0.102129580 0.167071500 H12 H 1.088553890 -0.222747690 0.552656990 H13 H 1.183887060 0.295193900 0.375747760 H14 H 1.271129620 0.386249220 0.021991830 H15 H 1.064948810 0.438440310 0.446968870 H16 H 1.111353360 0.260693160 0.273241670 H17 H 1.551419480 -0.516954590 -0.330558090 H18 H 1.674561960 -0.352994730 -0.626788510 H19 H 1.563866790 -0.498124480 -0.496343320 H20 H 1.031728660 -0.224535600 1.023276360 H21 H 0.971804210 -0.006912580 1.110204000 H22 H 1.148840890 -0.046938280 0.848275360 #END data_-88.434_art_18_2935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 17.1144 _cell_length_b 14.694 _cell_length_c 6.4521 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.524680840 0.097452910 -0.048284010 O2 O 0.491363260 0.126078710 0.148771770 O3 O 0.452608790 0.197239300 -0.249585820 O4 O 0.356771680 0.095087180 -0.166831870 O5 O 0.278885600 -0.021263080 -0.104594830 C1 C 0.446476960 0.280169100 0.183211500 C2 C 0.505526930 0.322115490 0.029012570 C3 C 0.566078560 0.256909370 -0.065477450 C4 C 0.530107330 0.174389110 -0.179121890 C5 C 0.393625140 0.179049410 -0.106217560 C6 C 0.422022300 0.182193860 0.119933680 C7 C 0.360441240 0.140811920 0.265666340 C8 C 0.289506190 0.204113560 0.288820640 C9 C 0.314876800 0.298456290 0.363850960 C10 C 0.375538170 0.343646510 0.221378780 C11 C 0.342021100 0.042900030 0.195099240 C12 C 0.321096620 0.036027960 -0.033702630 C13 C 0.281814680 -0.006637160 0.329484360 C14 C 0.400305890 0.436300520 0.309597600 C15 C 0.575893580 0.142339140 -0.366647310 H1 H 0.388454280 0.135887720 0.418233700 H2 H 0.248387930 0.174512550 0.399411740 H3 H 0.257691110 0.209876750 0.141753070 H4 H 0.263853870 0.342981640 0.377762900 H5 H 0.339599270 0.292354620 0.520293470 H6 H 0.347299010 0.356241010 0.071119630 H7 H 0.476219160 0.270741870 0.332427550 H8 H 0.473193330 0.353739970 -0.098307980 H9 H 0.537163810 0.376881230 0.106962910 H10 H 0.600878150 0.295398820 -0.177378480 H11 H 0.606269350 0.230946720 0.052000150 H12 H 0.349447220 0.231657920 -0.129381800 H13 H 0.397498920 0.005842260 0.205981060 H14 H 0.299385800 -0.004692200 0.492385960 H15 H 0.276999190 -0.077486520 0.281365930 H16 H 0.223745870 0.023547240 0.315754980 H17 H 0.437481300 0.474259450 0.202698720 H18 H 0.432344330 0.427894820 0.455307850 H19 H 0.348966850 0.478280870 0.341829970 H20 H 0.571785890 0.193838080 -0.487973250 H21 H 0.550886090 0.078934180 -0.424120290 H22 H 0.637113940 0.131743700 -0.325996950 #END data_-88.408_art_19_5001 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 19.4522 _cell_length_b 12.1963 _cell_length_c 6.5666 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.676326720 0.929797700 1.384296050 O2 O 0.673020160 0.874496220 1.580472510 O3 O 0.661681860 0.772992450 1.190489310 O4 O 0.772333370 0.745980300 1.296760430 O5 O 0.882021410 0.749029530 1.381143490 C1 C 0.605938680 0.709896060 1.608251190 C2 C 0.552571480 0.740900560 1.443502180 C3 C 0.560122320 0.854974610 1.346422790 C4 C 0.631108070 0.876060240 1.248426200 C5 C 0.701267910 0.724041590 1.342526350 C6 C 0.678545840 0.755921580 1.559011330 C7 C 0.733164340 0.721602240 1.715844220 C8 C 0.734098380 0.596596340 1.744958420 C9 C 0.662853590 0.554469460 1.805877040 C10 C 0.606416590 0.584961950 1.652059050 C11 C 0.802606670 0.774090220 1.658436670 C12 C 0.823502130 0.753164040 1.438418810 C13 C 0.861547760 0.747253720 1.804637050 C14 C 0.536185190 0.543627560 1.726149210 C15 C 0.629389690 0.947729470 1.059779090 H1 H 0.717145450 0.758110500 1.861012410 H2 H 0.771414860 0.575346810 1.862865120 H3 H 0.751571870 0.555367900 1.605747750 H4 H 0.664183640 0.465273230 1.824220080 H5 H 0.649236380 0.588312090 1.955501930 H6 H 0.617984180 0.542468570 1.508515790 H7 H 0.591707260 0.751639310 1.750239680 H8 H 0.554620980 0.679925660 1.321450850 H9 H 0.501155690 0.735447790 1.509703120 H10 H 0.521053500 0.862597920 1.227519590 H11 H 0.550672270 0.920162400 1.457003820 H12 H 0.694967080 0.635750670 1.322676370 H13 H 0.793854140 0.862893770 1.662974170 H14 H 0.846946130 0.767298760 1.961091770 H15 H 0.907071800 0.794601880 1.764541260 H16 H 0.875835050 0.660742060 1.798352600 H17 H 0.496011790 0.554322090 1.611791530 H18 H 0.520178960 0.587069510 1.864224770 H19 H 0.538755270 0.456253210 1.762718470 H20 H 0.604150880 0.902811750 0.937078460 H21 H 0.681788340 0.967227080 1.013278870 H22 H 0.601198710 1.023332730 1.090182350 #END data_-88.381_art_19_2730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.2284 _cell_length_b 10.1929 _cell_length_c 10.2916 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.931639530 -0.845763720 0.178610360 O2 O 0.953660790 -0.801430920 0.047663020 O3 O 1.029619600 -1.026993170 0.173802630 O4 O 0.912272110 -1.100746830 0.040735680 O5 O 0.782755750 -1.160935850 -0.060645740 C1 C 1.106216760 -0.849664940 -0.039937220 C2 C 1.158836390 -0.848207870 0.091517210 C3 C 1.100464650 -0.812516390 0.212155940 C4 C 1.013676710 -0.901007990 0.233551430 C5 C 1.001609070 -1.034502600 0.044114410 C6 C 1.003943830 -0.901253220 -0.026063100 C7 C 0.951770570 -0.909514960 -0.156658820 C8 C 1.008306150 -0.988910100 -0.256666700 C9 C 1.106737360 -0.930852790 -0.274315200 C10 C 1.162658600 -0.922498180 -0.146756510 C11 C 0.850382120 -0.956997680 -0.132608030 C12 C 0.845116530 -1.082147590 -0.052196160 C13 C 0.790194720 -0.968090420 -0.255406960 C14 C 1.259045900 -0.859294330 -0.170824930 C15 C 0.989382420 -0.925877270 0.374893950 H1 H 0.947115440 -0.808493610 -0.192938940 H2 H 0.971203650 -0.988492160 -0.349603330 H3 H 1.013290320 -1.092172100 -0.227326790 H4 H 1.146418550 -0.989103630 -0.344874900 H5 H 1.100427670 -0.832047030 -0.315945450 H6 H 1.175125260 -1.023230180 -0.112811830 H7 H 1.097193700 -0.747756090 -0.072121130 H8 H 1.189967480 -0.944957890 0.107855360 H9 H 1.217271470 -0.778976060 0.085042100 H10 H 1.146002980 -0.821673820 0.297269800 H11 H 1.076223020 -0.710900940 0.208474970 H12 H 1.051048720 -1.101184310 -0.002965470 H13 H 0.818426500 -0.882930910 -0.069170410 H14 H 0.791219660 -0.875579270 -0.309207760 H15 H 0.717744410 -0.990857150 -0.229611410 H16 H 0.814846870 -1.046138420 -0.319590150 H17 H 1.304218250 -0.863354470 -0.085186430 H18 H 1.251397370 -0.756202220 -0.198940140 H19 H 1.295742550 -0.909753450 -0.249680380 H20 H 1.044031020 -0.987005870 0.418078670 H21 H 0.922453210 -0.977611530 0.380852470 H22 H 0.984720520 -0.833366920 0.427871020 #END data_-88.368_art_19_2388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.5625 _cell_length_b 18.0133 _cell_length_c 6.4265 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.561472760 0.393833410 0.891584680 O2 O 0.486624190 0.343251050 0.970601390 O3 O 0.636715860 0.414173410 1.209821370 O4 O 0.495950300 0.481908110 1.257753740 O5 O 0.366386630 0.555800950 1.251772180 C1 C 0.524620800 0.269090450 1.270560710 C2 C 0.636548400 0.263108630 1.227932670 C3 C 0.674332940 0.299083170 1.026178920 C4 C 0.649344640 0.382439640 1.005597240 C5 C 0.540641150 0.410139420 1.286527280 C6 C 0.481537090 0.344592720 1.197032540 C7 C 0.371245830 0.353178850 1.247018340 C8 C 0.350745880 0.338860170 1.478734810 C9 C 0.388481030 0.262156500 1.543579400 C10 C 0.498993790 0.251096290 1.500243820 C11 C 0.334517090 0.428284290 1.162056370 C12 C 0.397345860 0.493832780 1.231204980 C13 C 0.224893850 0.443417920 1.199709450 C14 C 0.530913360 0.172348650 1.562030060 C15 C 0.726980330 0.428214090 0.894343470 H1 H 0.333362830 0.309603130 1.158450940 H2 H 0.271490770 0.342465180 1.507390730 H3 H 0.384755690 0.382004010 1.575573160 H4 H 0.374177400 0.253045040 1.709287340 H5 H 0.346587610 0.219426070 1.459694940 H6 H 0.539823650 0.290138730 1.599449600 H7 H 0.486704030 0.228096190 1.172710360 H8 H 0.676491910 0.288026950 1.358310360 H9 H 0.657132050 0.204478220 1.224959380 H10 H 0.754581540 0.293287120 1.023131610 H11 H 0.645616070 0.270778160 0.888616760 H12 H 0.547614230 0.403212870 1.454628410 H13 H 0.346796710 0.425970770 0.993494620 H14 H 0.180345670 0.397377860 1.140841090 H15 H 0.202643090 0.494094370 1.119966760 H16 H 0.208488980 0.450953410 1.364702950 H17 H 0.610648330 0.164811370 1.552523020 H18 H 0.496174930 0.130850060 1.461307700 H19 H 0.508757720 0.160321610 1.722125420 H20 H 0.792656360 0.431340780 0.991988130 H21 H 0.699068170 0.484219860 0.868485890 H22 H 0.745951800 0.402782350 0.745518860 #END data_-88.357_art_19_5322 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 17.0162 _cell_length_b 12.318 _cell_length_c 7.4122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.060297650 0.328338260 0.227439680 O2 O -0.134417460 0.311153470 0.321205340 O3 O 0.017035630 0.243756930 0.442504420 O4 O -0.011582490 0.400726470 0.593500230 O5 O -0.032741830 0.566156890 0.696140650 C1 C -0.147376270 0.155049460 0.512952310 C2 C -0.090495590 0.081486170 0.405603460 C3 C -0.055649600 0.129535450 0.231688410 C4 C -0.011277100 0.237676810 0.259453950 C5 C -0.035881250 0.290206860 0.563773160 C6 C -0.122263020 0.276275390 0.506949790 C7 C -0.175881010 0.350201190 0.620065080 C8 C -0.183441930 0.308182890 0.814494540 C9 C -0.213009250 0.190783900 0.816499390 C10 C -0.160629090 0.112937140 0.707745950 C11 C -0.148140250 0.468769990 0.600700910 C12 C -0.060899200 0.483782700 0.638802130 C13 C -0.197439410 0.551311870 0.705711480 C14 C -0.195172270 -0.002197030 0.710284770 C15 C 0.058970810 0.253584110 0.136358570 H1 H -0.234313220 0.345093840 0.558020110 H2 H -0.224267080 0.359875790 0.889063060 H3 H -0.127014240 0.313971370 0.885500230 H4 H -0.217402130 0.161686320 0.955701080 H5 H -0.272829710 0.188424250 0.761053350 H6 H -0.103112060 0.109434610 0.774926820 H7 H -0.204550280 0.154312380 0.444346210 H8 H -0.041694460 0.058226180 0.493588500 H9 H -0.121076560 0.006473290 0.370135070 H10 H -0.014238750 0.070381440 0.176331600 H11 H -0.100929130 0.142989790 0.129645970 H12 H -0.026420880 0.248786650 0.692142090 H13 H -0.153289850 0.487678300 0.456589000 H14 H -0.259595520 0.542851890 0.670934170 H15 H -0.178672960 0.633553460 0.673016270 H16 H -0.191111730 0.541286770 0.851355040 H17 H -0.155707690 -0.061710970 0.649465660 H18 H -0.251074840 -0.005084320 0.637180240 H19 H -0.206487720 -0.028141050 0.848961560 H20 H 0.104749570 0.195914330 0.174255520 H21 H 0.081691890 0.335777330 0.152400910 H22 H 0.042251940 0.240200540 -0.004022800 #END data_-88.351_art_18_5187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 16.9566 _cell_length_b 14.2518 _cell_length_c 6.488 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.194229280 0.568070840 0.956738640 O2 O 0.229019860 0.604248030 0.767672790 O3 O 0.183405880 0.712382040 1.117994370 O4 O 0.316738320 0.691142510 1.142488750 O5 O 0.440093740 0.646668540 1.187176160 C1 C 0.196826100 0.761088690 0.661813200 C2 C 0.113210960 0.762587060 0.756869660 C3 C 0.084874290 0.671337010 0.859284420 C4 C 0.139744020 0.634957730 1.031775740 C5 C 0.254708430 0.731031460 1.018859950 C6 C 0.255181120 0.701043860 0.791044660 C7 C 0.339634870 0.702266280 0.704738810 C8 C 0.369388870 0.803228640 0.675347470 C9 C 0.313276440 0.858979210 0.536800390 C10 C 0.228137990 0.861365560 0.618131670 C11 C 0.392337850 0.638421400 0.838221280 C12 C 0.387336180 0.660210380 1.067564350 C13 C 0.478257760 0.632577650 0.766949330 C14 C 0.174733360 0.915416760 0.468397440 C15 C 0.097614160 0.586632050 1.208525350 H1 H 0.336154720 0.669978170 0.551471350 H2 H 0.428146450 0.801683010 0.606352250 H3 H 0.376119130 0.838585530 0.824550920 H4 H 0.334848740 0.930922230 0.518856550 H5 H 0.313400420 0.827826120 0.381996230 H6 H 0.228473730 0.900011310 0.764703660 H7 H 0.193697130 0.724052830 0.513675270 H8 H 0.110448890 0.818543450 0.872087910 H9 H 0.070860170 0.781113530 0.636660480 H10 H 0.026883910 0.684743460 0.926894350 H11 H 0.077636910 0.615053980 0.746579180 H12 H 0.262992600 0.806870080 1.028142520 H13 H 0.366422370 0.568119050 0.826328550 H14 H 0.481054750 0.612747340 0.604283480 H15 H 0.509903900 0.580210510 0.857089440 H16 H 0.509140960 0.699196810 0.786781180 H17 H 0.115635060 0.926432160 0.530576570 H18 H 0.168908720 0.877798190 0.321969160 H19 H 0.199742900 0.984467110 0.434808510 H20 H 0.063656010 0.638736800 1.293974340 H21 H 0.140922780 0.555167500 1.311724410 H22 H 0.058009710 0.532452210 1.150120190 #END data_-88.344_art_4_4009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.4503 _cell_length_b 8.2979 _cell_length_c 8.8491 _cell_angle_alpha 90.0 _cell_angle_beta 97.6957 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.890432430 0.888671230 0.400968880 O2 O 0.796822610 0.949479100 0.277529790 O3 O 0.931094030 0.649877650 0.280818720 O4 O 0.730339290 0.593234960 0.342598970 O5 O 0.550394170 0.552756320 0.441759600 C1 C 0.816817460 0.869347210 0.020996930 C2 C 0.965337530 0.850233910 0.045754020 C3 C 1.034833110 0.894607130 0.204521950 C4 C 0.986075160 0.801349880 0.336734060 C5 C 0.799719750 0.656841140 0.225817680 C6 C 0.755395070 0.824585310 0.165892660 C7 C 0.607159490 0.835253780 0.141538830 C8 C 0.549432330 0.736264030 0.002123490 C9 C 0.605767510 0.789944370 -0.140826420 C10 C 0.753871450 0.778937830 -0.123470510 C11 C 0.555565500 0.794475900 0.292256000 C12 C 0.607684600 0.636293830 0.362757800 C13 C 0.408445430 0.802551660 0.283930670 C14 C 0.803878460 0.839808600 -0.268596160 C15 C 1.089310550 0.763809940 0.469388700 H1 H 0.583918280 0.962220830 0.116374870 H2 H 0.444656130 0.751522240 -0.015586920 H3 H 0.566649770 0.607085830 0.022081110 H4 H 0.564654480 0.717420270 -0.238799300 H5 H 0.576565520 0.914971040 -0.167509370 H6 H 0.780298510 0.651048960 -0.110074470 H7 H 0.794320680 0.997874630 0.004327140 H8 H 0.989354300 0.725156340 0.022353970 H9 H 1.006083070 0.924116480 -0.038191840 H10 H 1.137470830 0.867769970 0.206275710 H11 H 1.026845980 1.023257310 0.227688790 H12 H 0.784411660 0.570248390 0.132278930 H13 H 0.597390800 0.885408100 0.374337110 H14 H 0.372891540 0.919548220 0.239508740 H15 H 0.380247210 0.786291610 0.397100450 H16 H 0.360701420 0.708206040 0.210986240 H17 H 0.907290760 0.819205650 -0.266278390 H18 H 0.785936250 0.969178690 -0.284233560 H19 H 0.754487140 0.778030880 -0.368999130 H20 H 1.156019680 0.675455840 0.432588930 H21 H 1.044431440 0.712883000 0.562993040 H22 H 1.142208560 0.872948960 0.507769330 #END data_-88.330_art_18_4527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 32.6979 _cell_length_b 6.4495 _cell_length_c 7.4947 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.188655630 1.874287740 -0.966572810 O2 O 0.163993880 1.689565280 -0.937046640 O3 O 0.169580820 2.039269660 -0.705207280 O4 O 0.110570760 2.079323690 -0.865247890 O5 O 0.060604310 2.137781820 -1.056266370 C1 C 0.150282930 1.583933810 -0.635693470 C2 C 0.190430490 1.669418410 -0.555214770 C3 C 0.221037890 1.766226280 -0.686776740 C4 C 0.203200010 1.945092270 -0.799676250 C5 C 0.131626310 1.948797100 -0.739356830 C6 C 0.134606940 1.719053660 -0.793131970 C7 C 0.093660480 1.642543160 -0.869614830 C8 C 0.061338290 1.619568770 -0.722093130 C9 C 0.076631730 1.475232010 -0.574234130 C10 C 0.117212410 1.546767650 -0.490883680 C11 C 0.081372770 1.781141580 -1.028396010 C12 C 0.082007470 2.011632980 -0.984651070 C13 C 0.041132880 1.719706250 -1.118411880 C14 C 0.131423680 1.391465860 -0.348541960 C15 C 0.233379100 2.116196710 -0.843566720 H1 H 0.099618580 1.487164030 -0.923301520 H2 H 0.033193150 1.557274690 -0.779514250 H3 H 0.053259240 1.771346280 -0.666110150 H4 H 0.053452880 1.461919850 -0.469439720 H5 H 0.080669670 1.318776460 -0.629293410 H6 H 0.111545420 1.695227270 -0.423293840 H7 H 0.156968780 1.433611490 -0.697914950 H8 H 0.182850420 1.786509230 -0.454897590 H9 H 0.206021210 1.544070160 -0.484577970 H10 H 0.246694850 1.827570170 -0.609489970 H11 H 0.233426200 1.650446060 -0.778397790 H12 H 0.114289970 1.961356550 -0.615356540 H13 H 0.106032430 1.763997810 -1.126496110 H14 H 0.041816900 1.556006600 -1.156338790 H15 H 0.036347310 1.812553350 -1.238045810 H16 H 0.014855600 1.745317670 -1.031253060 H17 H 0.157979250 1.447148750 -0.274410810 H18 H 0.139503530 1.242519460 -0.409271680 H19 H 0.106988580 1.362761930 -0.252035740 H20 H 0.240951380 2.199501650 -0.721249480 H21 H 0.219480490 2.224186920 -0.937638940 H22 H 0.261201270 2.051140870 -0.901291790 #END data_-88.289_art_20_934 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 5 -x,+y,1/2-z 6 1/2-x,1/2+y,1/2-z 7 -x,-y,1/2+z 8 1/2-x,1/2-y,1/2+z _cell_length_a 20.5068 _cell_length_b 9.8065 _cell_length_c 16.1264 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.584591440 0.141482970 0.905409670 O2 O 0.562048880 0.161158220 0.820665650 O3 O 0.692690920 0.192853110 0.878351450 O4 O 0.687095360 -0.017873120 0.818074750 O5 O 0.674083110 -0.232202150 0.780246530 C1 C 0.618780820 0.321214090 0.734094540 C2 C 0.640160630 0.417583930 0.804952090 C3 C 0.616019150 0.381620790 0.892519760 C4 C 0.634800430 0.236690680 0.921513470 C5 C 0.680663970 0.126328810 0.803431510 C6 C 0.616198340 0.169857190 0.762412400 C7 C 0.598090150 0.071431810 0.691843360 C8 C 0.642944800 0.091230190 0.616467150 C9 C 0.641332450 0.239483940 0.586737040 C10 C 0.660197120 0.342185770 0.654658950 C11 C 0.594503070 -0.074957500 0.726387430 C12 C 0.655142400 -0.116812560 0.774537050 C13 C 0.576057870 -0.183344420 0.662227740 C14 C 0.655301750 0.488574590 0.621478490 C15 C 0.648521960 0.224277430 1.013609410 H1 H 0.548575850 0.099608070 0.672557240 H2 H 0.627195800 0.023825410 0.566384170 H3 H 0.693135080 0.061108970 0.631329520 H4 H 0.673942780 0.252259370 0.533547950 H5 H 0.592058870 0.263479050 0.564419120 H6 H 0.711492870 0.323794190 0.670908430 H7 H 0.567965840 0.344934380 0.718261320 H8 H 0.693465410 0.421427020 0.806558110 H9 H 0.623611450 0.520810000 0.790568320 H10 H 0.637486830 0.454743980 0.935830710 H11 H 0.563100320 0.391380130 0.897470690 H12 H 0.721148020 0.153190170 0.762629580 H13 H 0.556279050 -0.072635120 0.773937050 H14 H 0.530828290 -0.154956470 0.630719900 H15 H 0.568943420 -0.281540600 0.692505400 H16 H 0.614124890 -0.196960100 0.615616310 H17 H 0.674383020 0.563439780 0.665304410 H18 H 0.604562940 0.515418180 0.607915900 H19 H 0.683059210 0.498966020 0.563926660 H20 H 0.693463190 0.279009140 1.027875550 H21 H 0.654827730 0.117142360 1.029800000 H22 H 0.608436060 0.267518920 1.049514020 #END data_-88.274_art_19_2188 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.4783 _cell_length_b 18.0076 _cell_length_c 8.8432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.153121210 0.056979620 1.718963620 O2 O 0.233790140 0.034632880 1.586507430 O3 O 0.184052300 0.183340960 1.684182800 O4 O 0.405352130 0.152484030 1.765725570 O5 O 0.599792440 0.112854420 1.876246000 C1 C 0.242077320 0.117012730 1.373166440 C2 C 0.094850220 0.151848660 1.398511420 C3 C 0.007280430 0.120362240 1.530058120 C4 C 0.081996780 0.123974610 1.685156170 C5 C 0.317882020 0.162448580 1.634174390 C6 C 0.315271580 0.096120090 1.524526820 C7 C 0.464680560 0.064676640 1.502318540 C8 C 0.555835450 0.117221700 1.406396200 C9 C 0.485198270 0.133090890 1.254062210 C10 C 0.336166760 0.165892860 1.269863210 C11 C 0.526503810 0.043226150 1.657533790 C12 C 0.518092900 0.105466590 1.773693930 C13 C 0.675202860 0.010201250 1.651083120 C14 C 0.269951660 0.177907840 1.113314410 C15 C -0.015572040 0.137340740 1.818313810 H1 H 0.451718230 0.013054430 1.437867600 H2 H 0.659183010 0.091974590 1.387706030 H3 H 0.575732710 0.169385550 1.466881990 H4 H 0.550686300 0.171093650 1.187638710 H5 H 0.478951300 0.081255800 1.188992060 H6 H 0.346372870 0.220665900 1.323563680 H7 H 0.227719150 0.063402180 1.316100020 H8 H 0.107454720 0.211550190 1.417063250 H9 H 0.033059590 0.145720880 1.294961860 H10 H -0.090144360 0.152673190 1.537731130 H11 H -0.022811020 0.062667910 1.509686740 H12 H 0.360945820 0.210812680 1.575801640 H13 H 0.455200010 0.000793610 1.703093090 H14 H 0.678193840 -0.036577290 1.572284630 H15 H 0.706590840 -0.009453650 1.762639520 H16 H 0.753393910 0.051119940 1.615316840 H17 H 0.169888610 0.207769600 1.119448420 H18 H 0.250653070 0.124740830 1.056811400 H19 H 0.340822130 0.210254110 1.041325720 H20 H -0.057276480 0.193703420 1.811190730 H21 H 0.043514300 0.131611420 1.923449940 H22 H -0.102690640 0.097728860 1.816880260 #END data_-88.246_art_19_4341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.634 _cell_length_b 11.4503 _cell_length_c 10.682 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.953186780 0.259919190 0.532201910 O2 O 0.972739250 0.351274610 0.624085680 O3 O 1.042848830 0.350704400 0.370203630 O4 O 0.894903070 0.465568770 0.376754480 O5 O 0.737159180 0.547753120 0.382424170 C1 C 1.130950850 0.466162590 0.605306460 C2 C 1.199233360 0.369474070 0.544553400 C3 C 1.146869630 0.249159870 0.528855880 C4 C 1.042661560 0.251419170 0.453210970 C5 C 1.001430760 0.452541300 0.422547150 C6 C 1.012830850 0.457500230 0.565857530 C7 C 0.944395950 0.556212130 0.620408840 C8 C 0.991655760 0.676625030 0.590239890 C9 C 1.105903850 0.685144010 0.637206690 C10 C 1.178294620 0.589467850 0.583661940 C11 C 0.828432980 0.537972480 0.579976120 C12 C 0.815368690 0.521190260 0.439441210 C13 C 0.751359390 0.630169960 0.629575270 C14 C 1.290338440 0.600779520 0.637979190 C15 C 1.023376610 0.143826210 0.373629950 H1 H 0.947130570 0.545333400 0.722418590 H2 H 0.943642320 0.744439090 0.634412860 H3 H 0.988545350 0.693978580 0.489281820 H4 H 1.138783740 0.770929580 0.614042360 H5 H 1.106175550 0.679118510 0.739805940 H6 H 1.184106850 0.603441680 0.482110410 H7 H 1.129220110 0.450915210 0.706749940 H8 H 1.224931810 0.399188930 0.452076940 H9 H 1.270986490 0.357874640 0.600274110 H10 H 1.202778860 0.192431570 0.479764410 H11 H 1.130267270 0.208618960 0.619315380 H12 H 1.045998220 0.524482300 0.381104280 H13 H 0.805278050 0.453086440 0.618872990 H14 H 0.758240000 0.637572790 0.731320400 H15 H 0.670291250 0.605929260 0.606466070 H16 H 0.765921150 0.715941270 0.588356730 H17 H 1.346412060 0.541595970 0.593033350 H18 H 1.290557550 0.582055420 0.738535950 H19 H 1.320107470 0.689673150 0.625318550 H20 H 1.080917170 0.142312050 0.297485400 H21 H 0.943969010 0.147610430 0.333874450 H22 H 1.031739440 0.064847430 0.429942900 #END data_-88.237_art_92_9939 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 8.7828 _cell_length_b 8.7828 _cell_length_c 40.5184 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.236513510 0.761037780 0.421112700 O2 O 0.258449890 0.864544860 0.448761360 O3 O 0.445575730 0.844314240 0.391374160 O4 O 0.286420270 1.046964430 0.383312120 O5 O 0.103766380 1.212639680 0.373129350 C1 C 0.512409830 0.945856060 0.461847610 C2 C 0.592861150 0.799570880 0.449728800 C3 C 0.489525590 0.670363280 0.437334870 C4 C 0.381161540 0.717313960 0.409075480 C5 C 0.405404360 0.986601900 0.403957730 C6 C 0.368530620 0.983478630 0.441074830 C7 C 0.290871630 1.132564840 0.451687850 C8 C 0.404652710 1.265463620 0.452124350 C9 C 0.540569640 1.228956330 0.474430150 C10 C 0.624081340 1.082058180 0.464519590 C11 C 0.147006680 1.157368340 0.430563280 C12 C 0.176702010 1.146260500 0.393623810 C13 C 0.057634380 1.301912120 0.438955230 C14 C 0.755277390 1.049682060 0.488557840 C15 C 0.349559280 0.592960160 0.384029400 H1 H 0.252721290 1.114449730 0.477175350 H2 H 0.347481430 1.368059830 0.461004990 H3 H 0.444076100 1.291800170 0.427068850 H4 H 0.621214370 1.324008040 0.474251150 H5 H 0.500572030 1.217881000 0.499995680 H6 H 0.674361960 1.100621310 0.440011270 H7 H 0.467125520 0.924072780 0.486655710 H8 H 0.671223270 0.829600820 0.429773630 H9 H 0.662764450 0.754546540 0.469785140 H10 H 0.562645770 0.578658720 0.428275900 H11 H 0.420295500 0.623215310 0.457263470 H12 H 0.503667490 1.060264420 0.399812790 H13 H 0.073604030 1.059035920 0.435589160 H14 H 0.031152100 1.305039450 0.465319190 H15 H -0.048702530 1.304694810 0.425122010 H16 H 0.120870920 1.404860640 0.432602900 H17 H 0.826245310 0.954699590 0.480476640 H18 H 0.711734500 1.022797120 0.513210220 H19 H 0.828932780 1.149516470 0.490830430 H20 H 0.453373260 0.570635380 0.370055560 H21 H 0.260988590 0.630722710 0.367045320 H22 H 0.313173130 0.488861180 0.396438070 #END data_-88.201_art_19_1362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.9156 _cell_length_b 8.346 _cell_length_c 18.2865 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.660592820 -0.122727670 -0.212392910 O2 O -0.721828010 -0.281187760 -0.210768980 O3 O -0.668680820 -0.082148710 -0.087246760 O4 O -0.892192910 -0.050605800 -0.114443170 O5 O -1.095400670 0.008257360 -0.155355670 C1 C -0.690413950 -0.444640460 -0.104053840 C2 C -0.550497190 -0.376615850 -0.083303540 C3 C -0.489630140 -0.252120660 -0.135750030 C4 C -0.580325130 -0.104436900 -0.149030610 C5 C -0.790859970 -0.164272990 -0.092341510 C6 C -0.782358460 -0.315982970 -0.139925200 C7 C -0.924310460 -0.379017100 -0.157788500 C8 C -0.990583400 -0.454914390 -0.090185010 C9 C -0.901571780 -0.588081050 -0.058750430 C10 C -0.758942470 -0.530678740 -0.038722190 C11 C -1.006124300 -0.245251920 -0.195364150 C12 C -1.005638730 -0.088043380 -0.153138980 C13 C -1.149719250 -0.293354240 -0.216886970 C14 C -0.674036490 -0.671132570 -0.010079700 C15 C -0.504420440 0.051412380 -0.160160540 H1 H -0.910182700 -0.474580240 -0.198282900 H2 H -1.088782330 -0.504069690 -0.105374380 H3 H -1.010647670 -0.363960810 -0.048243520 H4 H -0.949483940 -0.639946420 -0.010281840 H5 H -0.893718920 -0.685338130 -0.098971950 H6 H -0.768625540 -0.443541230 0.006026590 H7 H -0.676216050 -0.533845760 -0.147495850 H8 H -0.557101560 -0.322013510 -0.029029320 H9 H -0.479204670 -0.475901390 -0.078615640 H10 H -0.394623400 -0.210397900 -0.112093440 H11 H -0.466038210 -0.304842170 -0.188906050 H12 H -0.817364700 -0.198373000 -0.036533030 H13 H -0.950516280 -0.216336400 -0.245503930 H14 H -1.148081870 -0.402498840 -0.249966890 H15 H -1.196774110 -0.198071380 -0.248628140 H16 H -1.213325260 -0.314348350 -0.169095650 H17 H -0.576655350 -0.632135350 0.011332820 H18 H -0.655199340 -0.758801990 -0.053467670 H19 H -0.727013160 -0.732914660 0.034143030 H20 H -0.456833520 0.085689150 -0.108690380 H21 H -0.574916570 0.145177560 -0.176352970 H22 H -0.427256050 0.037102910 -0.202205170 #END data_-88.154_art_19_714 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.3372 _cell_length_b 13.1376 _cell_length_c 9.6687 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.118265540 0.459858700 0.624316470 O2 O 0.006753400 0.424846610 0.636684360 O3 O 0.097225640 0.532333270 0.407753940 O4 O 0.095094710 0.364103260 0.347180770 O5 O 0.118542220 0.199948310 0.310414870 C1 C -0.133151550 0.518682810 0.520259010 C2 C -0.076673580 0.623549160 0.529224820 C3 C 0.031594340 0.627235570 0.607796900 C4 C 0.118403880 0.553245690 0.551619680 C5 C 0.028489510 0.449729330 0.384786390 C6 C -0.050471310 0.430165190 0.505063000 C7 C -0.105092410 0.325600580 0.489245540 C8 C -0.188424290 0.326326590 0.371127150 C9 C -0.272802890 0.410211910 0.393415220 C10 C -0.222505360 0.516780970 0.407492860 C11 C -0.017026920 0.242640630 0.479839300 C12 C 0.068747880 0.264669860 0.370669770 C13 C -0.060927230 0.134180740 0.465334500 C14 C -0.311145660 0.596376440 0.434432090 C15 C 0.233857490 0.592170840 0.561636460 H1 H -0.149690540 0.312506550 0.585812090 H2 H -0.228742430 0.252376300 0.366216520 H3 H -0.148187490 0.336499230 0.270864590 H4 H -0.330964130 0.410384240 0.307892530 H5 H -0.319502600 0.393133200 0.487278150 H6 H -0.184250880 0.535819450 0.308159430 H7 H -0.172562510 0.503567500 0.619964210 H8 H -0.062421800 0.651720730 0.424304750 H9 H -0.131978270 0.677534010 0.578300540 H10 H 0.063551700 0.704639120 0.599573610 H11 H 0.020607850 0.611112950 0.717738380 H12 H -0.017823960 0.468347300 0.291974990 H13 H 0.028088460 0.247308480 0.577377160 H14 H -0.118807740 0.117829490 0.548068820 H15 H 0.005260270 0.079470400 0.471521240 H16 H -0.101239740 0.122405870 0.366080070 H17 H -0.279773900 0.674040450 0.431574820 H18 H -0.348914320 0.584359960 0.535648260 H19 H -0.374866570 0.590779290 0.356186200 H20 H 0.243916870 0.655587640 0.489919120 H21 H 0.289951480 0.531616120 0.532959390 H22 H 0.251294360 0.617809320 0.666657970 #END data_-88.147_art_4_1313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 17.7428 _cell_length_b 9.7871 _cell_length_c 9.8718 _cell_angle_alpha 90.0 _cell_angle_beta 152.8279 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.833562980 -0.002241970 0.808214600 O2 O 0.666203600 0.022414500 0.588291290 O3 O 0.774297240 -0.206597920 0.605889710 O4 O 0.762746390 -0.277816530 0.807817960 O5 O 0.792974160 -0.328842520 1.072265130 C1 C 0.439856210 -0.066155390 0.096202920 C2 C 0.526868770 -0.057440880 0.096190840 C3 C 0.700825280 0.005282210 0.373069910 C4 C 0.824810840 -0.066847360 0.666309390 C5 C 0.667016030 -0.225791050 0.543230210 C6 C 0.562775250 -0.098577940 0.409208380 C7 C 0.477699530 -0.114241370 0.411549130 C8 C 0.336456750 -0.218798310 0.178930460 C9 C 0.211856470 -0.179523800 -0.130228220 C10 C 0.290171490 -0.164839410 -0.146114440 C11 C 0.609530280 -0.141312190 0.731697500 C12 C 0.725514240 -0.258373420 0.881771510 C13 C 0.540838790 -0.157414490 0.765432920 C14 C 0.159698690 -0.120736540 -0.458699410 C15 C 1.001010490 -0.069799230 0.896322730 H1 H 0.422473700 -0.014453610 0.345905330 H2 H 0.274534290 -0.223492640 0.178115850 H3 H 0.384597650 -0.321832820 0.236953990 H4 H 0.112881550 -0.255546180 -0.292932340 H5 H 0.153089780 -0.082390750 -0.196370640 H6 H 0.335460970 -0.266057740 -0.104374430 H7 H 0.392877110 0.035865670 0.046572460 H8 H 0.535138900 -0.160243910 0.066416840 H9 H 0.449601170 0.002035030 -0.096277640 H10 H 0.748424580 -0.001529070 0.345742930 H11 H 0.698181950 0.113436060 0.396077400 H12 H 0.585110520 -0.309234290 0.382871800 H13 H 0.690307010 -0.051397340 0.859559470 H14 H 0.463726420 -0.069635790 0.668457140 H15 H 0.641639150 -0.164209100 0.999339350 H16 H 0.467089020 -0.250171880 0.658139750 H17 H 0.207097880 -0.122187080 -0.486408740 H18 H 0.115409690 -0.017232260 -0.508074800 H19 H 0.053216540 -0.189286630 -0.625333990 H20 H 1.007298370 -0.136937220 0.818299960 H21 H 1.082056070 -0.109846950 1.104627790 H22 H 1.040914120 0.032697300 0.931479020 #END data_-88.111_art_5_2178 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 53.8081 _cell_length_b 6.9215 _cell_length_c 7.8181 _cell_angle_alpha 90.0 _cell_angle_beta 33.4037 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.633377280 0.344560990 1.689884800 O2 O 0.630005920 0.167847520 1.609145200 O3 O 0.639608650 0.549674940 1.421418050 O4 O 0.709897440 0.413315120 1.011633530 O5 O 0.778076090 0.294424320 0.661300700 C1 C 0.597378900 0.184577730 1.515832070 C2 C 0.565154770 0.354862860 1.739494340 C3 C 0.564713460 0.430301580 1.926982580 C4 C 0.611434760 0.494474390 1.725503190 C5 C 0.664518640 0.398311790 1.207766630 C6 C 0.642195330 0.199543250 1.360754000 C7 C 0.675652710 0.036620860 1.125966260 C8 C 0.684034440 0.023206290 0.884201580 C9 C 0.639529680 -0.003658250 1.043175300 C10 C 0.605086640 0.157521370 1.276829350 C11 C 0.718201830 0.059652770 0.993183790 C12 C 0.738693670 0.261143860 0.867074810 C13 C 0.754200780 -0.095688450 0.757718250 C14 C 0.560842780 0.117835440 1.434980170 C15 C 0.610265580 0.664051860 1.854967170 H1 H 0.659148430 -0.098112680 1.260297300 H2 H 0.706468280 -0.098455310 0.728842270 H3 H 0.701643810 0.152362920 0.736418340 H4 H 0.645999270 -0.011185180 0.868289180 H5 H 0.624637840 -0.143133200 1.164768360 H6 H 0.619094770 0.293006990 1.145803810 H7 H 0.581748480 0.051592210 1.654100370 H8 H 0.573752350 0.475686920 1.605952360 H9 H 0.530766480 0.311749240 1.903988120 H10 H 0.542107420 0.555081050 2.061801430 H11 H 0.551362290 0.322419550 2.092237310 H12 H 0.666995430 0.429278810 1.056951840 H13 H 0.706400270 0.048400090 1.193588430 H14 H 0.739442190 -0.239649970 0.856496180 H15 H 0.781275050 -0.079754120 0.695416880 H16 H 0.769450310 -0.085040310 0.543300170 H17 H 0.537200650 0.238392300 1.579714040 H18 H 0.544055120 -0.011033620 1.582092080 H19 H 0.567519570 0.092542260 1.260889370 H20 H 0.600234560 0.793433480 1.842530200 H21 H 0.643824350 0.686712740 1.715784600 H22 H 0.586201320 0.636983470 2.096159990 #END data_-88.103_art_19_4740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.9668 _cell_length_b 16.9517 _cell_length_c 6.4704 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.611493100 0.959241620 -0.445691560 O2 O 0.607820870 1.006933590 -0.632584790 O3 O 0.482751410 1.019747210 -0.285592380 O4 O 0.594474040 1.117421660 -0.250339190 O5 O 0.718216760 1.195420500 -0.195534300 C1 C 0.455978200 1.058619180 -0.741964300 C2 C 0.394720150 0.990579880 -0.653350170 C3 C 0.449393560 0.921910100 -0.552538830 C4 C 0.516819500 0.947099140 -0.375124820 C5 C 0.518632560 1.087698430 -0.379365470 C6 C 0.545878040 1.075426170 -0.607522580 C7 C 0.605395140 1.145401940 -0.687312010 C8 C 0.543015480 1.219328920 -0.714866030 C9 C 0.458346110 1.202322050 -0.858446430 C10 C 0.395397770 1.133603830 -0.783713860 C11 C 0.694407890 1.155716740 -0.549041820 C12 C 0.670740810 1.160277250 -0.319676130 C13 C 0.760684670 1.223284580 -0.613614220 C14 C 0.314153730 1.118063850 -0.938283620 C15 C 0.525480820 0.887600530 -0.201103880 H1 H 0.631079540 1.128122030 -0.841056040 H2 H 0.586490660 1.266919310 -0.779336860 H3 H 0.517123260 1.240789750 -0.564950760 H4 H 0.414131140 1.255274370 -0.875044780 H5 H 0.485653460 1.188540000 -1.013449160 H6 H 0.362278540 1.151506270 -0.636959760 H7 H 0.485800680 1.039251060 -0.890517460 H8 H 0.345341300 1.014733370 -0.538346700 H9 H 0.350480440 0.966339010 -0.777285780 H10 H 0.396641260 0.880769770 -0.489449770 H11 H 0.491945680 0.889451360 -0.665817490 H12 H 0.461541300 1.131522150 -0.369750490 H13 H 0.734458600 1.100308480 -0.562700730 H14 H 0.780567650 1.217295030 -0.776335750 H15 H 0.825674710 1.222510420 -0.520512290 H16 H 0.727130560 1.280851300 -0.591586130 H17 H 0.262648610 1.074900140 -0.880714850 H18 H 0.342536620 1.096205020 -1.085335010 H19 H 0.274909570 1.172530580 -0.970275880 H20 H 0.457491040 0.884792330 -0.118401040 H21 H 0.581276860 0.906429560 -0.094081500 H22 H 0.542899870 0.829393680 -0.262543540 #END data_-88.102_art_5_1898 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 14.6535 _cell_length_b 9.8016 _cell_length_c 11.1855 _cell_angle_alpha 90.0 _cell_angle_beta 74.2756 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.160541290 0.472834340 0.256129560 O2 O 0.066979470 0.472797280 0.344237680 O3 O 0.107135310 0.509903360 0.082124200 O4 O 0.062771200 0.287028890 0.120609910 O5 O 0.045196530 0.066625400 0.159403960 C1 C -0.056437330 0.605941840 0.297206850 C2 C 0.009392110 0.717348430 0.221974330 C3 C 0.115442910 0.705015540 0.214168240 C4 C 0.160340780 0.567679100 0.160953230 C5 C 0.032053400 0.426390970 0.143926750 C6 C -0.008142670 0.463473270 0.281877740 C7 C -0.073961580 0.349893130 0.351125810 C8 C -0.167974980 0.347912810 0.315109470 C9 C -0.216843440 0.487236950 0.338552770 C10 C -0.154573670 0.604341270 0.269575620 C11 C -0.019041890 0.213940590 0.334179910 C12 C 0.029603140 0.180524480 0.198992120 C13 C -0.076552140 0.092118730 0.400146790 C14 C -0.206583740 0.741181930 0.300708110 C15 C 0.262818050 0.577287030 0.084433890 H1 H -0.090558600 0.376199490 0.450046790 H2 H -0.214475930 0.269913240 0.369427070 H3 H -0.156247330 0.318545770 0.217444630 H4 H -0.283212650 0.484595530 0.311416710 H5 H -0.236438800 0.508644330 0.438653820 H6 H -0.142715030 0.586841830 0.169479860 H7 H -0.068473120 0.628781170 0.396356830 H8 H 0.002122320 0.718079780 0.127176910 H9 H -0.015035290 0.816921760 0.261931180 H10 H 0.152804240 0.786622340 0.153738370 H11 H 0.128565370 0.719328420 0.304932250 H12 H -0.023186510 0.440226640 0.096274660 H13 H 0.040304370 0.230478890 0.374787060 H14 H -0.107588420 0.115333820 0.498419700 H15 H -0.030970160 0.002986540 0.393068880 H16 H -0.133619510 0.064657530 0.358996300 H17 H -0.168441520 0.824793420 0.244240060 H18 H -0.216414770 0.767665600 0.398521910 H19 H -0.276808480 0.735420280 0.284531140 H20 H 0.265712190 0.632003370 -0.001457130 H21 H 0.291354230 0.474961750 0.061417860 H22 H 0.305045550 0.631521500 0.135951960 #END data_-88.098_art_19_3739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.7173 _cell_length_b 13.2502 _cell_length_c 9.2347 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.636151220 0.603066470 -0.131305760 O2 O 0.583268100 0.681176160 -0.214842240 O3 O 0.740459490 0.712644410 0.000899590 O4 O 0.823816190 0.722564550 -0.218027720 O5 O 0.903818020 0.703560080 -0.428073080 C1 C 0.560794370 0.844858240 -0.107607510 C2 C 0.553908610 0.807457460 0.050721650 C3 C 0.557290130 0.692603360 0.073893970 C4 C 0.655539150 0.640802690 0.009404390 C5 C 0.743843710 0.767231060 -0.128191590 C6 C 0.635536790 0.778525770 -0.200662160 C7 C 0.647517520 0.817251660 -0.356765320 C8 C 0.679802490 0.928995550 -0.359172770 C9 C 0.601095790 0.993374750 -0.274245530 C10 C 0.587512630 0.958880970 -0.116390110 C11 C 0.719764980 0.744963510 -0.441684150 C12 C 0.823829500 0.724192100 -0.365840080 C13 C 0.737288770 0.774494930 -0.600116130 C14 C 0.505003680 1.024298570 -0.039446510 C15 C 0.695344340 0.551076710 0.095357340 H1 H 0.569090760 0.812010210 -0.405734610 H2 H 0.683537850 0.955186500 -0.471230680 H3 H 0.759193310 0.938813360 -0.314820610 H4 H 0.625640260 1.072564640 -0.275816600 H5 H 0.524423260 0.990463110 -0.328784340 H6 H 0.662887720 0.970701310 -0.060715150 H7 H 0.483529300 0.834156030 -0.158348840 H8 H 0.618406950 0.840958900 0.112657820 H9 H 0.481145660 0.835803370 0.098707420 H10 H 0.556653980 0.678455450 0.190555000 H11 H 0.487929100 0.655708340 0.028448410 H12 H 0.773637210 0.841898870 -0.099712220 H13 H 0.679975060 0.671538710 -0.439638570 H14 H 0.661835600 0.784752120 -0.654984170 H15 H 0.781216160 0.715596870 -0.655951630 H16 H 0.782484990 0.844213510 -0.610093820 H17 H 0.500667070 1.008487140 0.076409740 H18 H 0.426746480 1.012014490 -0.085745640 H19 H 0.523883390 1.104344200 -0.051890460 H20 H 0.727328040 0.577905530 0.198004430 H21 H 0.757623770 0.513357100 0.034910280 H22 H 0.631446430 0.498082290 0.116303750 #END data_-88.097_art_5_723 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 28.1783 _cell_length_b 6.4716 _cell_length_c 9.6499 _cell_angle_alpha 90.0 _cell_angle_beta 68.0471 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.478705240 0.658195970 0.378256350 O2 O 0.451168520 0.853690840 0.408414970 O3 O 0.407162160 0.453426800 0.422604270 O4 O 0.394508350 0.544133400 0.662850870 O5 O 0.396058150 0.614802170 0.884625790 C1 C 0.373632110 0.880046140 0.360727500 C2 C 0.389113820 0.722526140 0.230869440 C3 C 0.443223920 0.630751520 0.182672260 C4 C 0.454478330 0.523169050 0.310022180 C5 C 0.383313530 0.598760250 0.533654250 C6 C 0.396102600 0.823293980 0.480336250 C7 C 0.379154320 0.972402810 0.614105520 C8 C 0.320609270 0.993438860 0.682231660 C9 C 0.299865290 1.062094870 0.563801630 C10 C 0.314988070 0.916034090 0.428501220 C11 C 0.404685190 0.908240560 0.723671990 C12 C 0.397021010 0.681107880 0.767482130 C13 C 0.391354020 1.046485520 0.861779240 C14 C 0.294506180 0.997946970 0.312227890 C15 C 0.489542440 0.337079780 0.261576560 H1 H 0.394780280 1.124083410 0.568908460 H2 H 0.309960650 1.106354590 0.772920230 H3 H 0.302741300 0.847279620 0.733045030 H4 H 0.258117860 1.074551430 0.613643340 H5 H 0.314228040 1.217783760 0.524989110 H6 H 0.296521460 0.766210080 0.467955180 H7 H 0.391741460 1.028609820 0.316259690 H8 H 0.361764470 0.594544950 0.261736540 H9 H 0.385583540 0.796262380 0.133322250 H10 H 0.447512760 0.516158320 0.095522110 H11 H 0.472580010 0.748406990 0.134306600 H12 H 0.342262860 0.573632120 0.566166970 H13 H 0.445990120 0.919951860 0.660086420 H14 H 0.399214500 1.208308490 0.828453320 H15 H 0.414146860 1.002791660 0.926772240 H16 H 0.351177040 1.032399650 0.935197550 H17 H 0.300178700 0.888314210 0.221449980 H18 H 0.313428000 1.142902970 0.263157850 H19 H 0.253458360 1.028818340 0.364351100 H20 H 0.469471240 0.213246020 0.229347620 H21 H 0.499457600 0.284101610 0.354587730 H22 H 0.524310720 0.376774400 0.166943840 #END data_-88.094_art_4_258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.44 _cell_length_b 13.6397 _cell_length_c 11.9651 _cell_angle_alpha 90.0 _cell_angle_beta 49.516 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.189118710 0.334225720 0.544483590 O2 O 0.106026530 0.329146180 0.454236500 O3 O -0.221716960 0.202828190 0.434164000 O4 O -0.036967440 0.316724320 0.251524860 O5 O 0.084736690 0.443168600 0.105578750 C1 C 0.326303710 0.172735450 0.358459100 C2 C 0.083432780 0.110956430 0.486415570 C3 C -0.169189470 0.167948790 0.614618200 C4 C -0.290877720 0.237746300 0.568482360 C5 C 0.025310830 0.238597100 0.306555450 C6 C 0.230375180 0.265375950 0.327404080 C7 C 0.468532850 0.325405410 0.195924550 C8 C 0.658268950 0.260872320 0.058565970 C9 C 0.763201400 0.173540490 0.089876290 C10 C 0.532841360 0.109962290 0.219004570 C11 C 0.354293140 0.417203230 0.176999280 C12 C 0.131023850 0.394148620 0.170492260 C13 C 0.571915230 0.484251070 0.050063090 C14 C 0.652288330 0.026069440 0.247467280 C15 C -0.598983590 0.247948840 0.680576510 H1 H 0.586986230 0.351013470 0.226691110 H2 H 0.830691850 0.304713760 -0.030958600 H3 H 0.552963100 0.235002030 0.019984240 H4 H 0.895939690 0.127810760 -0.008490500 H5 H 0.890744910 0.200779200 0.114103720 H6 H 0.422598580 0.076700460 0.187089900 H7 H 0.435005820 0.202622490 0.393118880 H8 H 0.018684190 0.060835090 0.442755030 H9 H 0.153802590 0.065174900 0.530995510 H10 H -0.326227390 0.114556080 0.692200110 H11 H -0.124845820 0.211147400 0.673821590 H12 H 0.110778670 0.179885430 0.225508290 H13 H 0.246642980 0.458526700 0.279742600 H14 H 0.724310610 0.503792720 0.059781960 H15 H 0.478048380 0.551291200 0.051653620 H16 H 0.676091580 0.449608550 -0.056692970 H17 H 0.496403340 -0.026061260 0.328764090 H18 H 0.753893900 0.054507820 0.286790550 H19 H 0.804166050 -0.014662470 0.146116530 H20 H -0.691422110 0.178789830 0.687048110 H21 H -0.663806740 0.305511550 0.645843490 H22 H -0.665177170 0.265867160 0.788361600 #END data_-88.078_art_18_4460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 27.6571 _cell_length_b 9.1405 _cell_length_c 6.4513 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.269377500 0.170309170 0.713598010 O2 O 0.300914750 0.174375050 0.894125990 O3 O 0.309987020 -0.017609000 0.547625630 O4 O 0.364176060 0.167784190 0.496058320 O5 O 0.405597410 0.368099870 0.427413630 C1 C 0.340476910 -0.047266400 0.999783680 C2 C 0.300607460 -0.152393420 0.921998420 C3 C 0.255085090 -0.081293690 0.829490450 C4 C 0.265287060 0.023505950 0.646759890 C5 C 0.350986600 0.048932750 0.631158150 C6 C 0.345103730 0.090847410 0.860765350 C7 C 0.386122360 0.193542540 0.929479280 C8 C 0.434290510 0.110782330 0.948055470 C9 C 0.429423140 -0.019305530 1.096136770 C10 C 0.389384900 -0.126967350 1.032386730 C11 C 0.386782840 0.329220970 0.787561420 C12 C 0.387790780 0.291499300 0.557750180 C13 C 0.425847880 0.441656110 0.841224050 C14 C 0.385395700 -0.251489000 1.191189970 C15 C 0.226488800 0.025270700 0.480674510 H1 H 0.376340960 0.231486320 1.085305770 H2 H 0.462180230 0.185296090 1.004941560 H3 H 0.446677340 0.073235530 0.795478940 H4 H 0.463865820 -0.077908510 1.106289490 H5 H 0.421718300 0.021684670 1.252694670 H6 H 0.399960000 -0.176053270 0.883639130 H7 H 0.329175800 -0.003415150 1.150613280 H8 H 0.316101960 -0.224885410 0.804531080 H9 H 0.289302910 -0.222316140 1.050520010 H10 H 0.231554740 -0.168875550 0.773287230 H11 H 0.234806860 -0.020547140 0.946553450 H12 H 0.380109800 -0.031015770 0.616633920 H13 H 0.351398260 0.381411260 0.808149170 H14 H 0.423316990 0.472681440 1.004580420 H15 H 0.421362650 0.539464670 0.746640350 H16 H 0.462158890 0.399612720 0.811805370 H17 H 0.360644390 -0.337439580 1.140772180 H18 H 0.372621050 -0.210245600 1.340898750 H19 H 0.420731400 -0.302119090 1.216434270 H20 H 0.226762500 -0.079544300 0.399769980 H21 H 0.234191130 0.112091730 0.369594310 H22 H 0.190984060 0.043070060 0.550013580 #END data_-88.054_art_19_4230 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.1052 _cell_length_b 18.1122 _cell_length_c 6.1609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.438815100 0.128338240 -0.561114470 O2 O 0.534358880 0.107478200 -0.625964530 O3 O 0.371321250 0.111089170 -0.899817100 O4 O 0.453087330 0.217858330 -0.964449590 O5 O 0.520245290 0.327716250 -0.975285810 C1 C 0.553386250 0.020579980 -0.917085660 C2 C 0.460261850 -0.022116370 -0.874869770 C3 C 0.401564310 0.002232130 -0.677161110 C4 C 0.373595550 0.084701420 -0.679095810 C5 C 0.457696970 0.138530570 -0.975033610 C6 C 0.544016870 0.103917480 -0.861187330 C7 C 0.634421380 0.148125940 -0.911848580 C8 C 0.666523460 0.135976560 -1.147505060 C9 C 0.680923330 0.053680070 -1.193863560 C10 C 0.591955430 0.007030260 -1.149395450 C11 C 0.619555120 0.229247610 -0.844181980 C12 C 0.529508680 0.263159440 -0.937037280 C13 C 0.705229880 0.279332600 -0.883961690 C14 C 0.612428320 -0.074965680 -1.191792720 C15 C 0.277616110 0.101298870 -0.579489530 H1 H 0.689821260 0.125462200 -0.806038720 H2 H 0.732791640 0.165699210 -1.175628660 H3 H 0.614902740 0.159361400 -1.261643960 H4 H 0.702916870 0.045859940 -1.362727790 H5 H 0.739376110 0.033010060 -1.093024050 H6 H 0.536978740 0.024387330 -1.265032930 H7 H 0.607055650 0.000462650 -0.802387640 H8 H 0.415138080 -0.017758680 -1.018740290 H9 H 0.476898450 -0.080661010 -0.855499380 H10 H 0.336419790 -0.030493780 -0.675014800 H11 H 0.438898100 -0.008773380 -0.525230470 H12 H 0.460329080 0.125212100 -1.147728660 H13 H 0.605889950 0.227809410 -0.668979970 H14 H 0.768556140 0.255953610 -0.808038130 H15 H 0.692435560 0.333837140 -0.815125060 H16 H 0.719264980 0.286886820 -1.056833770 H17 H 0.548565690 -0.108858900 -1.182420660 H18 H 0.663604070 -0.096541680 -1.074074620 H19 H 0.642672590 -0.082474430 -1.353724020 H20 H 0.222399660 0.078558210 -0.683942110 H21 H 0.267987840 0.160895890 -0.567931330 H22 H 0.272289360 0.076668330 -0.418303140 #END data_-88.046_art_19_4274 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.929 _cell_length_b 11.8055 _cell_length_c 13.2469 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.801897500 0.258050070 0.256220560 O2 O 0.750761350 0.373543940 0.259362340 O3 O 0.801241020 0.243233970 0.081978240 O4 O 0.574755550 0.232336810 0.111687390 O5 O 0.365725930 0.199491560 0.159617020 C1 C 0.800411690 0.497773970 0.120737590 C2 C 0.937127000 0.443260680 0.093080060 C3 C 0.985962050 0.346312550 0.161379790 C4 C 0.885651650 0.246790590 0.170478840 C5 C 0.684271320 0.308192520 0.089226150 C6 C 0.698237660 0.409327500 0.161738090 C7 C 0.559420170 0.460764680 0.185142220 C8 C 0.503435050 0.525476700 0.093656740 C9 C 0.602615910 0.616811860 0.058880520 C10 C 0.742621800 0.569521110 0.032769000 C11 C 0.466881020 0.367904420 0.228544300 C12 C 0.461099570 0.261767450 0.163412280 C13 C 0.325228790 0.408557950 0.256268280 C14 C 0.837941710 0.665946610 0.002045470 C15 C 0.950795090 0.131200240 0.180947280 H1 H 0.576117600 0.522804010 0.245541780 H2 H 0.407519890 0.564663900 0.113992560 H3 H 0.481225660 0.467208020 0.031305360 H4 H 0.561926000 0.661439540 -0.006835830 H5 H 0.613194110 0.680468790 0.118803700 H6 H 0.731196960 0.513575030 -0.032981540 H7 H 0.816558470 0.555026280 0.184909970 H8 H 0.931502470 0.411006820 0.015767800 H9 H 1.014498830 0.509066490 0.093088360 H10 H 1.079821960 0.313448590 0.129636600 H11 H 1.008464230 0.376285650 0.237547830 H12 H 0.664378430 0.339744780 0.013217480 H13 H 0.516497860 0.338753310 0.297805550 H14 H 0.330910630 0.481722840 0.306722560 H15 H 0.270086760 0.341176200 0.294346500 H16 H 0.266984550 0.432396690 0.189658040 H17 H 0.934153760 0.634612230 -0.026420920 H18 H 0.858615510 0.721830600 0.066205390 H19 H 0.792482540 0.717421240 -0.057527020 H20 H 1.000115400 0.109512640 0.109931280 H21 H 0.873645460 0.068012000 0.197038570 H22 H 1.025138900 0.131938040 0.241614600 #END data_-88.044_art_18_6215 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 25.2094 _cell_length_b 6.8406 _cell_length_c 8.7892 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.094255830 0.611757740 0.191721910 O2 O 0.131924600 0.511483480 0.093432910 O3 O 0.074653690 0.341881110 0.340324050 O4 O 0.030264250 0.257300140 0.123212260 O5 O -0.018387000 0.226653920 -0.083871660 C1 C 0.181001310 0.240565690 0.195255880 C2 C 0.182202680 0.315141350 0.361301470 C3 C 0.157162890 0.516510580 0.390901430 C4 C 0.098681130 0.533138600 0.339962510 C5 C 0.079807570 0.240076190 0.203591260 C6 C 0.129139130 0.300035330 0.111678860 C7 C 0.125966230 0.219327080 -0.051358480 C8 C 0.134772870 -0.002928130 -0.053956600 C9 C 0.187731980 -0.056119760 0.020636050 C10 C 0.192603680 0.018331130 0.185091770 C11 C 0.074292060 0.291383640 -0.126541640 C12 C 0.025023220 0.251467160 -0.031315120 C13 C 0.066538690 0.222749550 -0.290817080 C14 C 0.247225440 -0.034000760 0.250746260 C15 C 0.064637230 0.663867660 0.439375860 H1 H 0.158973640 0.286586330 -0.113676160 H2 H 0.134385230 -0.054358680 -0.171628900 H3 H 0.102119810 -0.079110300 0.003481020 H4 H 0.193214520 -0.214874820 0.019177290 H5 H 0.220218820 0.005583210 -0.047346630 H6 H 0.162644550 -0.058154690 0.253693900 H7 H 0.212250660 0.316589590 0.131487620 H8 H 0.162067370 0.208550040 0.433945500 H9 H 0.223397600 0.320575980 0.399688740 H10 H 0.158857620 0.544370420 0.513319870 H11 H 0.179431000 0.633096210 0.334929340 H12 H 0.083058010 0.085983760 0.234488100 H13 H 0.077042210 0.451395070 -0.127042890 H14 H 0.101247360 0.260202460 -0.359528300 H15 H 0.031790980 0.292952130 -0.340285200 H16 H 0.060223470 0.065081880 -0.297662960 H17 H 0.250234010 -0.000428810 0.371858160 H18 H 0.278761950 0.045659320 0.191543570 H19 H 0.255077000 -0.190230060 0.237067950 H20 H 0.059535170 0.594345120 0.550132480 H21 H 0.025791380 0.682669380 0.386846620 H22 H 0.083491130 0.806185630 0.454259780 #END data_-88.040_art_19_3910 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 20.0008 _cell_length_b 12.1326 _cell_length_c 6.4969 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.618634460 0.304111160 1.303411850 O2 O 0.665123900 0.223315140 1.220085810 O3 O 0.572076040 0.351937080 0.989684410 O4 O 0.673505800 0.437232840 0.958163600 O5 O 0.767539180 0.531310780 0.980448150 C1 C 0.634998700 0.127011740 0.910790220 C2 C 0.558648690 0.129663970 0.947891510 C3 C 0.534929470 0.181126680 1.151435360 C4 C 0.559176970 0.300616980 1.185857000 C5 C 0.637078620 0.337309030 0.916776050 C6 C 0.670349220 0.231319060 0.996901890 C7 C 0.745885630 0.232908020 0.952888670 C8 C 0.760128210 0.216219850 0.722563460 C9 C 0.728212320 0.109279830 0.645029030 C10 C 0.652351690 0.104261340 0.682076080 C11 C 0.776829430 0.337018740 1.049997810 C12 C 0.740896430 0.442841190 0.989827650 C13 C 0.852416840 0.347979830 1.019174450 C14 C 0.624150720 -0.006442970 0.607447980 C15 C 0.510134320 0.373699120 1.300152360 H1 H 0.766838540 0.161757820 1.034810620 H2 H 0.814122710 0.213367160 0.697701900 H3 H 0.741809730 0.286534270 0.632546240 H4 H 0.738259300 0.099050030 0.480481780 H5 H 0.751981310 0.039057140 0.722605690 H6 H 0.629079410 0.169371150 0.588825570 H7 H 0.656139480 0.059393990 1.002288140 H8 H 0.534926030 0.174752640 0.821657560 H9 H 0.539436220 0.045450950 0.940801830 H10 H 0.480255730 0.181607840 1.150628000 H11 H 0.550720290 0.132109550 1.283821640 H12 H 0.632990200 0.332788650 0.749443100 H13 H 0.767092380 0.330086390 1.215627310 H14 H 0.877861650 0.273304180 1.071621930 H15 H 0.871422730 0.417861150 1.106739600 H16 H 0.865382650 0.362040490 0.858043990 H17 H 0.569618070 -0.008776440 0.612761910 H18 H 0.643080880 -0.074527120 0.701587100 H19 H 0.639188390 -0.022028320 0.448264680 H20 H 0.466841070 0.388619760 1.201859860 H21 H 0.533839210 0.452368010 1.335559090 H22 H 0.493936880 0.334009150 1.442391590 #END data_-88.037_art_18_2385 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 18.6032 _cell_length_b 13.139 _cell_length_c 6.4763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.481081920 0.869581870 -0.045393110 O2 O 0.521592810 0.865755950 0.146726940 O3 O 0.546622330 0.743972450 -0.210831320 O4 O 0.628745600 0.873356220 -0.221153200 O5 O 0.692576890 1.013908390 -0.252251200 C1 C 0.576291500 0.707646510 0.246212160 C2 C 0.519846080 0.638041970 0.142395260 C3 C 0.455723550 0.691342400 0.038787520 C4 C 0.477154210 0.770016590 -0.127477840 C5 C 0.604503490 0.786583970 -0.104609300 C6 C 0.588019040 0.808078910 0.124086000 C7 C 0.646471250 0.876278570 0.219175410 C8 C 0.717015450 0.817316910 0.249637660 C9 C 0.704631580 0.722155070 0.381406750 C10 C 0.647455470 0.650323510 0.291153570 C11 C 0.652426910 0.975192250 0.092286740 C12 C 0.661710340 0.956705370 -0.138240660 C13 C 0.708511960 1.050693290 0.172620780 C14 C 0.636011270 0.558648520 0.434434840 C15 C 0.425414710 0.777540260 -0.307782870 H1 H 0.626729200 0.897566360 0.372886360 H2 H 0.756417230 0.866600540 0.324801080 H3 H 0.740501860 0.796146840 0.100268670 H4 H 0.755181550 0.680498430 0.400148950 H5 H 0.687940010 0.745493760 0.537005330 H6 H 0.668118880 0.621050440 0.143692140 H7 H 0.554477530 0.733230310 0.394920250 H8 H 0.546697150 0.591382920 0.025650720 H9 H 0.498668080 0.585412790 0.257978240 H10 H 0.422734430 0.632884760 -0.035148630 H11 H 0.421796510 0.729952900 0.151990420 H12 H 0.648002000 0.731040630 -0.114571430 H13 H 0.599429110 1.011384420 0.102929410 H14 H 0.699233050 1.066791240 0.336137160 H15 H 0.705201880 1.121832340 0.086712290 H16 H 0.763191980 1.021822300 0.154618180 H17 H 0.601020300 0.501151730 0.365868620 H18 H 0.612052680 0.582487600 0.581164910 H19 H 0.687376490 0.522002120 0.469250950 H20 H 0.428467000 0.707506110 -0.397872600 H21 H 0.440686590 0.841379330 -0.405979490 H22 H 0.370541710 0.788230710 -0.252319320 #END data_-88.017_art_4_4130 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.4633 _cell_length_b 14.7438 _cell_length_c 8.7309 _cell_angle_alpha 90.0 _cell_angle_beta 112.5983 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.743777260 0.376757150 0.315332550 O2 O 0.910426790 0.409614280 0.254381640 O3 O 0.437269870 0.434125020 0.097662970 O4 O 0.579335590 0.566147750 0.235317920 O5 O 0.717347990 0.680900070 0.406182590 C1 C 0.805155770 0.425976160 -0.039576070 C2 C 0.630497970 0.348501040 -0.090205720 C3 C 0.605574040 0.293931860 0.051785250 C4 C 0.548969460 0.352229050 0.177543040 C5 C 0.581278800 0.506090230 0.105850570 C6 C 0.815555540 0.475146580 0.120634550 C7 C 0.980472140 0.555286340 0.168794880 C8 C 0.931860460 0.621433780 0.023074550 C9 C 0.936628380 0.572142290 -0.129901500 C10 C 0.771602550 0.492212390 -0.185164180 C11 C 0.985102060 0.597559610 0.331576580 C12 C 0.753293750 0.620871450 0.326919100 C13 C 1.145667130 0.677886370 0.394530740 C14 C 0.790961700 0.444091550 -0.335041900 C15 C 0.398252430 0.306124080 0.250844670 H1 H 1.146806820 0.525984110 0.195525410 H2 H 1.057064320 0.675496930 0.059121470 H3 H 0.769351110 0.654891290 -0.006808430 H4 H 0.899719490 0.619925420 -0.233011610 H5 H 1.106956070 0.546857360 -0.102547970 H6 H 0.601183370 0.520063490 -0.225544610 H7 H 0.972307130 0.395704440 -0.004124150 H8 H 0.466402420 0.376889100 -0.165638310 H9 H 0.672768010 0.301054140 -0.169860410 H10 H 0.469929850 0.245001820 -0.003108280 H11 H 0.757174390 0.255305130 0.120655360 H12 H 0.502005750 0.544009080 -0.009413520 H13 H 1.042159840 0.543264500 0.424313830 H14 H 1.313891190 0.658929620 0.404361900 H15 H 1.154348620 0.698874530 0.516498780 H16 H 1.090709380 0.736633880 0.312659500 H17 H 0.661479250 0.392636120 -0.387703800 H18 H 0.954349040 0.410964850 -0.300403160 H19 H 0.774630810 0.492956190 -0.433244100 H20 H 0.231538670 0.298177540 0.153890360 H21 H 0.385714710 0.348188970 0.349622350 H22 H 0.465103360 0.239628360 0.300272360 #END data_-88.010_art_18_2824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 19.0852 _cell_length_b 12.702 _cell_length_c 6.5092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.067483770 1.945636220 0.064348470 O2 O 0.096242820 1.982027810 0.258895420 O3 O 0.153398010 2.021176260 -0.138826570 O4 O 0.092798180 2.169349370 -0.048135800 O5 O 0.018302780 2.296974930 0.022533430 C1 C 0.220537010 2.008042070 0.285363180 C2 C 0.241187720 1.922075010 0.128439540 C3 C 0.181023930 1.856687350 0.036857860 C4 C 0.123731910 1.922944750 -0.069915050 C5 C 0.150616720 2.102033180 0.005983920 C6 C 0.150030200 2.061979510 0.229060910 C7 C 0.130162430 2.151242600 0.377636050 C8 C 0.190059160 2.231348410 0.398945840 C9 C 0.257758330 2.176886650 0.467077450 C10 C 0.280685250 2.087996390 0.321538210 C11 C 0.058638700 2.197235920 0.313933710 C12 C 0.055137750 2.228220140 0.088231540 C13 C 0.032284940 2.286522500 0.451699400 C14 C 0.347311620 2.034591560 0.402852890 C15 C 0.090376410 1.870708840 -0.255179480 H1 H 0.122960080 2.114013770 0.528283420 H2 H 0.175407920 2.291268790 0.511427530 H3 H 0.198574010 2.273386280 0.253808690 H4 H 0.300058470 2.234744190 0.479746290 H5 H 0.250245390 2.144236210 0.621727690 H6 H 0.293744070 2.123857100 0.172738910 H7 H 0.209614250 1.969518970 0.432901660 H8 H 0.269501610 1.959082740 0.001381240 H9 H 0.277933920 1.867804800 0.201582530 H10 H 0.203441660 1.803230460 -0.077255900 H11 H 0.155602520 1.808139210 0.153608130 H12 H 0.197595480 2.149384760 -0.018750320 H13 H 0.021436830 2.131679710 0.325269220 H14 H 0.032101940 2.261557410 0.612488260 H15 H -0.020868160 2.308510650 0.408275980 H16 H 0.064699130 2.357008860 0.438016340 H17 H 0.368970770 1.978064240 0.293657760 H18 H 0.336750450 1.992836910 0.546792210 H19 H 0.387883860 2.093269980 0.433831140 H20 H 0.129054520 1.866032250 -0.378266000 H21 H 0.046150920 1.917899180 -0.307722120 H22 H 0.072461480 1.791626050 -0.216050830 #END data_-88.007_art_18_4242 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 6.7512 _cell_length_b 35.7639 _cell_length_c 6.5238 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.897513860 0.094944560 0.926029010 O2 O 0.844308770 0.116963410 0.746652630 O3 O 0.588950130 0.098262120 1.079668450 O4 O 0.695780990 0.158011750 1.137426160 O5 O 0.845445460 0.211030830 1.213235900 C1 C 0.506927500 0.115770640 0.630285340 C2 C 0.461398600 0.075565300 0.703641570 C3 C 0.634154030 0.053773860 0.800101670 C4 C 0.730930850 0.073557010 0.985281140 C5 C 0.586983970 0.134367520 0.998763400 C6 C 0.655580850 0.136081420 0.774046830 C7 C 0.695632300 0.176737590 0.709498360 C8 C 0.501428580 0.198714190 0.685454690 C9 C 0.362995520 0.179269530 0.533125340 C10 C 0.315277480 0.138654040 0.592496910 C11 C 0.849350630 0.194069120 0.856155450 C12 C 0.795541370 0.189605950 1.081450920 C13 C 0.904328430 0.234615880 0.807014860 C14 C 0.181961300 0.120520080 0.429802670 C15 C 0.806148040 0.047415320 1.150926400 H1 H 0.765070450 0.175206690 0.557652980 H2 H 0.534503440 0.226965970 0.631741970 H3 H 0.427291550 0.202052560 0.834011500 H4 H 0.224705500 0.195051270 0.519053650 H5 H 0.431840600 0.179520640 0.380625300 H6 H 0.231353250 0.139324250 0.736789520 H7 H 0.586228970 0.113955060 0.483713790 H8 H 0.340993120 0.076641490 0.815731510 H9 H 0.406139480 0.059352380 0.573728260 H10 H 0.576908680 0.026805440 0.852360820 H11 H 0.750405350 0.047997980 0.688030370 H12 H 0.433548660 0.143837620 1.008263550 H13 H 0.982990600 0.176895640 0.839577610 H14 H 0.951202770 0.237099860 0.647134410 H15 H 1.025426280 0.243786500 0.905287320 H16 H 0.780467730 0.253678220 0.832766810 H17 H 0.129291030 0.092946090 0.476466170 H18 H 0.261139480 0.117382680 0.284269300 H19 H 0.051730020 0.137933480 0.401161070 H20 H 0.679681740 0.034237920 1.225908840 H21 H 0.889135110 0.063367390 1.264535010 H22 H 0.901139910 0.025901690 1.084543940 #END data_-88.006_art_19_1761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.4184 _cell_length_b 16.0625 _cell_length_c 12.9669 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.775223570 0.928723630 0.745420720 O2 O 0.671246030 0.855640590 0.774843140 O3 O 0.553760950 1.024469490 0.787232930 O4 O 0.431340590 0.970791490 0.639689910 O5 O 0.359264370 0.923018750 0.485716260 C1 C 0.449725020 0.869290770 0.908806540 C2 C 0.547887810 0.939110500 0.968694370 C3 C 0.733185100 0.965795960 0.927140080 C4 C 0.731114110 0.994460070 0.813413040 C5 C 0.436985950 0.963275780 0.750284460 C6 C 0.481648600 0.875585600 0.790631790 C7 C 0.378178390 0.809137840 0.729116420 C8 C 0.176544210 0.809910070 0.756242740 C9 C 0.148857930 0.798347180 0.872382500 C10 C 0.247119610 0.864189160 0.937542970 C11 C 0.423109530 0.818460450 0.613615700 C12 C 0.397305110 0.906692640 0.573353940 C13 C 0.329783650 0.755012610 0.543551310 C14 C 0.218822820 0.847112940 1.052911350 C15 C 0.863519190 1.063471920 0.788284140 H1 H 0.432625310 0.748903710 0.754089240 H2 H 0.108334300 0.759954560 0.714453140 H3 H 0.113136690 0.868041120 0.730557480 H4 H 0.004794050 0.799796660 0.890617420 H5 H 0.197147980 0.736291290 0.894736010 H6 H 0.185826790 0.924918580 0.920395850 H7 H 0.511649450 0.809590470 0.929869140 H8 H 0.461256510 0.994210650 0.970671680 H9 H 0.565413700 0.919283560 1.048667390 H10 H 0.780972330 1.017743880 0.974298250 H11 H 0.832229170 0.915801390 0.934232860 H12 H 0.302727690 0.980964110 0.776871510 H13 H 0.569085130 0.808738550 0.607716770 H14 H 0.356164930 0.691717710 0.570711430 H15 H 0.379996850 0.760809860 0.464921450 H16 H 0.184124000 0.764528420 0.540832210 H17 H 0.271753360 0.897054080 1.101315040 H18 H 0.284924740 0.789035970 1.075926540 H19 H 0.075166910 0.840879990 1.070159740 H20 H 0.819598230 1.120559310 0.826328990 H21 H 0.865817710 1.073819500 0.705196120 H22 H 0.998370270 1.047041260 0.815042450 #END data_-87.987_art_4_2329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.4888 _cell_length_b 8.3221 _cell_length_c 14.1419 _cell_angle_alpha 90.0 _cell_angle_beta 83.5345 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.967661270 0.500612520 0.376182180 O2 O 0.943221770 0.459485460 0.278029800 O3 O 0.624684930 0.572053680 0.417854030 O4 O 0.732254300 0.789240850 0.326256940 O5 O 0.880571700 1.000358760 0.253031580 C1 C 0.612565290 0.362467950 0.241766420 C2 C 0.549737500 0.282003210 0.339315770 C3 C 0.710906660 0.286661120 0.411062610 C4 C 0.783829910 0.457595220 0.433966000 C5 C 0.639162760 0.632295070 0.325286790 C6 C 0.745722010 0.515760530 0.250683420 C7 C 0.801543090 0.602087960 0.155089530 C8 C 0.606791040 0.637207110 0.106023470 C9 C 0.485644540 0.482449750 0.092811880 C10 C 0.422716180 0.392683570 0.186648270 C11 C 0.939171380 0.748671610 0.170457880 C12 C 0.847527240 0.858658960 0.250386690 C13 C 1.007986200 0.844621460 0.080041970 C14 C 0.308632070 0.236333820 0.167726600 C15 C 0.832769860 0.480627030 0.535445240 H1 H 0.897141210 0.517325530 0.109740770 H2 H 0.652400190 0.692611180 0.036789820 H3 H 0.507040210 0.725039460 0.146963050 H4 H 0.346496810 0.509573430 0.058600750 H5 H 0.580917700 0.402509620 0.043957720 H6 H 0.313239860 0.469452530 0.231120630 H7 H 0.717501690 0.280661440 0.198665810 H8 H 0.407657320 0.338749710 0.372617420 H9 H 0.511401450 0.156254050 0.327612330 H10 H 0.640665250 0.232228730 0.477364370 H11 H 0.848199980 0.215761630 0.386438090 H12 H 0.479979690 0.652955730 0.310204840 H13 H 1.078200340 0.699724940 0.197443080 H14 H 1.081935340 0.765271250 0.024618180 H15 H 1.118665750 0.937141710 0.094927580 H16 H 0.877819150 0.905117880 0.052531260 H17 H 0.243941490 0.177327800 0.233380350 H18 H 0.413139940 0.151216970 0.127400250 H19 H 0.180285510 0.260669980 0.125881930 H20 H 0.688794870 0.473948900 0.583230480 H21 H 0.902324180 0.598651810 0.542537850 H22 H 0.939237670 0.387557350 0.554407870 #END data_-87.978_art_92_3367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 10.6241 _cell_length_b 10.6241 _cell_length_c 28.65 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.192604370 0.304587740 0.634321590 O2 O 0.081101320 0.378366290 0.623237830 O3 O 0.220536530 0.225551430 0.559745000 O4 O 0.049549270 0.109543420 0.582077370 O5 O -0.096364020 -0.009332940 0.614498270 C1 C 0.057460980 0.458440230 0.545351580 C2 C 0.199707800 0.472309140 0.535147550 C3 C 0.290029430 0.440310900 0.575359330 C4 C 0.273586390 0.306051980 0.595160330 C5 C 0.089263800 0.223206260 0.559013570 C6 C 0.029179380 0.344802720 0.577843820 C7 C -0.112306100 0.325586890 0.586635760 C8 C -0.185546920 0.317394760 0.540484700 C9 C -0.162053080 0.434312040 0.510471170 C10 C -0.021929650 0.456683210 0.499938040 C11 C -0.130687780 0.214082590 0.620387870 C12 C -0.062004470 0.095244080 0.605124720 C13 C -0.268133450 0.185763630 0.632505490 C14 C -0.005020390 0.577497570 0.471209360 C15 C 0.394438060 0.244634750 0.611733880 H1 H -0.144657540 0.410436660 0.604883630 H2 H -0.286031260 0.308827190 0.547936060 H3 H -0.159569230 0.232175760 0.521108800 H4 H -0.213875660 0.426585700 0.477565550 H5 H -0.200071150 0.517185630 0.528525340 H6 H 0.011288240 0.377786180 0.478405590 H7 H 0.027243320 0.540319780 0.565864660 H8 H 0.223949050 0.412405460 0.505415110 H9 H 0.218423840 0.569113880 0.524309460 H10 H 0.386260580 0.448921390 0.562195870 H11 H 0.280333760 0.506607770 0.604278590 H12 H 0.062723180 0.211177400 0.522477070 H13 H -0.081995730 0.241092030 0.652624200 H14 H -0.314786210 0.270670760 0.645404480 H15 H -0.272948740 0.113596200 0.659463350 H16 H -0.320463590 0.150703680 0.602390870 H17 H 0.091710720 0.589886920 0.459211760 H18 H -0.030898950 0.660553530 0.491726880 H19 H -0.065449590 0.575496100 0.440320900 H20 H 0.453747220 0.224792220 0.581528760 H21 H 0.372489790 0.156289400 0.629302860 H22 H 0.444556230 0.306936140 0.635642170 #END data_-87.962_art_4_5260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.2171 _cell_length_b 6.6545 _cell_length_c 12.3131 _cell_angle_alpha 90.0 _cell_angle_beta 143.1016 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.142555330 0.761917550 0.392196450 O2 O 0.261815270 0.696971010 0.439983800 O3 O 0.180969450 0.520757080 0.562610530 O4 O 0.081078520 0.323058600 0.331313290 O5 O -0.044916220 0.172094810 0.077697140 C1 C 0.471701690 0.540672430 0.728921960 C2 C 0.462290350 0.654433390 0.828900800 C3 C 0.341274630 0.813907210 0.719249480 C4 C 0.185419600 0.733022470 0.543790580 C5 C 0.216171030 0.398207390 0.509267200 C6 C 0.318109260 0.500746620 0.527412840 C7 C 0.324509380 0.379237230 0.427617620 C8 C 0.412135650 0.184113370 0.529283990 C9 C 0.566139950 0.229144320 0.724084600 C10 C 0.565964960 0.347609500 0.831111360 C11 C 0.168165620 0.353455400 0.228116700 C12 C 0.060671020 0.270522790 0.205044910 C13 C 0.159342760 0.236349220 0.112589400 C14 C 0.723412220 0.393516900 1.022549180 C15 C 0.066426910 0.831785650 0.493450020 H1 H 0.384672020 0.472913600 0.428887790 H2 H 0.419560910 0.105476370 0.458931740 H3 H 0.355219120 0.081379390 0.528488660 H4 H 0.626708220 0.088719880 0.795198490 H5 H 0.626297150 0.315451100 0.722009740 H6 H 0.516597160 0.251293930 0.844886660 H7 H 0.524748670 0.639635600 0.721856810 H8 H 0.446891370 0.545108900 0.879054730 H9 H 0.567167100 0.728022520 0.947911460 H10 H 0.344374730 0.873670430 0.805011840 H11 H 0.360083590 0.939854690 0.682683850 H12 H 0.271570410 0.267245490 0.598079440 H13 H 0.127954320 0.506274430 0.173444900 H14 H 0.232227090 0.303048230 0.124088810 H15 H 0.047865660 0.239547960 -0.028955630 H16 H 0.189417980 0.078750170 0.152857630 H17 H 0.728080200 0.460136610 1.108102830 H18 H 0.776376500 0.497446830 1.018201990 H19 H 0.788532460 0.255685060 1.088770120 H20 H 0.080345310 0.788176530 0.591994870 H21 H -0.040455140 0.780488220 0.359848840 H22 H 0.073074300 0.995011180 0.493073300 #END data_-87.962_art_92_1214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 7.4457 _cell_length_b 7.4457 _cell_length_c 55.7345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.193634780 0.029804470 0.183758380 O2 O -0.351467880 0.133827110 0.190415210 O3 O -0.007723570 0.275192030 0.177973130 O4 O -0.183083840 0.299725440 0.144453120 O5 O -0.341546530 0.274120300 0.111211300 C1 C -0.309067210 0.419511620 0.209587700 C2 C -0.130613190 0.370753650 0.222195660 C3 C -0.063664000 0.176848800 0.219050320 C4 C -0.039609830 0.118855100 0.192629570 C5 C -0.163193610 0.355585940 0.169040890 C6 C -0.329061270 0.323874370 0.184952500 C7 C -0.501625620 0.377185820 0.171571440 C8 C -0.517509590 0.582222940 0.169251900 C9 C -0.508688790 0.671984110 0.193942190 C10 C -0.336919720 0.625537440 0.207938050 C11 C -0.512724560 0.271246300 0.147852610 C12 C -0.343250530 0.285344070 0.132686890 C13 C -0.680370920 0.310629340 0.132848990 C14 C -0.340015600 0.714658860 0.232776000 C15 C 0.114696930 -0.010067230 0.188297560 H1 H -0.613351680 0.331503280 0.182867430 H2 H -0.644595190 0.615800600 0.160541660 H3 H -0.411590440 0.635635690 0.157569810 H4 H -0.518512180 0.817961260 0.191982020 H5 H -0.625870350 0.630361260 0.204535830 H6 H -0.222563630 0.682133200 0.198026470 H7 H -0.419939600 0.364670650 0.220307560 H8 H -0.025326380 0.461148960 0.215740590 H9 H -0.144755990 0.396466010 0.241402720 H10 H 0.066666720 0.165784200 0.227974300 H11 H -0.153741180 0.080603830 0.227652110 H12 H -0.134959790 0.499336720 0.168282640 H13 H -0.516149660 0.129242420 0.153064150 H14 H -0.801472520 0.292144060 0.143673680 H15 H -0.686543210 0.219970650 0.117527270 H16 H -0.680062920 0.447457330 0.125800630 H17 H -0.212845750 0.699173300 0.242299980 H18 H -0.446316600 0.657216830 0.243986490 H19 H -0.366253260 0.858610350 0.231091450 H20 H 0.241090520 0.060730510 0.191236890 H21 H 0.110485580 -0.057520880 0.169799900 H22 H 0.106049660 -0.124179160 0.200529600 #END data_-87.962_art_92_239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 7.4457 _cell_length_b 7.4457 _cell_length_c 55.7345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.306365230 0.470195100 0.566241630 O2 O 0.148532020 0.366172450 0.559584810 O3 O 0.492276540 0.224807410 0.572026850 O4 O 0.316916350 0.200273840 0.605546850 O5 O 0.158453760 0.225878830 0.638788670 C1 C 0.190932590 0.080487900 0.540412300 C2 C 0.369386640 0.129245950 0.527804330 C3 C 0.436335890 0.323150870 0.530949690 C4 C 0.460390210 0.381144480 0.557370420 C5 C 0.336806470 0.144413420 0.580959080 C6 C 0.170938660 0.176125080 0.565047490 C7 C -0.001625710 0.122813550 0.578428560 C8 C -0.017509690 -0.082223680 0.580748090 C9 C -0.008689020 -0.171984770 0.556057800 C10 C 0.163080070 -0.125538010 0.542061940 C11 C -0.012724540 0.228753000 0.602147380 C12 C 0.156749650 0.214655160 0.617313090 C13 C -0.180370900 0.189369870 0.617151010 C14 C 0.159984060 -0.214659360 0.517223990 C15 C 0.614697070 0.510066840 0.561702430 H1 H -0.113351890 0.168496150 0.567132590 H2 H -0.144595300 -0.115801400 0.589458330 H3 H 0.088409570 -0.135636500 0.592430160 H4 H -0.018512420 -0.317961990 0.558017960 H5 H -0.125870690 -0.130361860 0.545464180 H6 H 0.277436270 -0.182133840 0.551973500 H7 H 0.080060100 0.135328940 0.529692460 H8 H 0.474673540 0.038850580 0.534259380 H9 H 0.355243730 0.103533670 0.508597280 H10 H 0.566666620 0.334215520 0.522025700 H11 H 0.346258620 0.419395920 0.522347910 H12 H 0.365040300 0.000662580 0.581717330 H13 H -0.016149660 0.370756960 0.596935860 H14 H -0.301472620 0.207855200 0.606326340 H15 H -0.186543130 0.280028520 0.632472730 H16 H -0.180062880 0.052541790 0.624199360 H17 H 0.287153930 -0.199173750 0.507700000 H18 H 0.053682950 -0.157217250 0.506013510 H19 H 0.133746390 -0.358610920 0.518908530 H20 H 0.741090690 0.439269090 0.558763080 H21 H 0.610485820 0.557520430 0.580200080 H22 H 0.606049730 0.624178880 0.549470400 #END data_-87.948_art_19_5052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.3079 _cell_length_b 25.0063 _cell_length_c 8.2382 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.469880930 0.107710440 0.335490210 O2 O 0.343955190 0.083205870 0.220576100 O3 O 0.571175110 0.173855340 0.160658040 O4 O 0.717791000 0.101806850 0.049778370 O5 O 0.874651100 0.029494640 -0.014122430 C1 C 0.207018290 0.138490920 0.015529750 C2 C 0.206238360 0.190573020 0.116712510 C3 C 0.275295520 0.186243870 0.292501100 C4 C 0.471108140 0.163533740 0.308191650 C5 C 0.554490050 0.133944170 0.043270840 C6 C 0.374167930 0.102450460 0.055808620 C7 C 0.382458660 0.051633740 -0.049046260 C8 C 0.372645700 0.065291970 -0.230700860 C9 C 0.200601920 0.097954650 -0.268459790 C10 C 0.187152940 0.149771240 -0.168719760 C11 C 0.548317790 0.017684070 0.003405420 C12 C 0.726776960 0.049059830 0.007798500 C13 C 0.571119290 -0.034646100 -0.090869820 C14 C 0.008779100 0.179452250 -0.208450210 C15 C 0.581862110 0.186783300 0.446945510 H1 H 0.259247830 0.028584540 -0.019035470 H2 H 0.371477460 0.028327950 -0.301384470 H3 H 0.495165680 0.087260000 -0.269198910 H4 H 0.196386950 0.107786840 -0.397906890 H5 H 0.079340110 0.073281740 -0.244199840 H6 H 0.301153460 0.175765360 -0.205363930 H7 H 0.088935130 0.114269710 0.052678960 H8 H 0.289591810 0.220549450 0.054339160 H9 H 0.066876520 0.206352790 0.120076530 H10 H 0.274453320 0.226397220 0.345079360 H11 H 0.184734020 0.161487620 0.366531510 H12 H 0.559489750 0.154361360 -0.073761730 H13 H 0.524072540 0.007708320 0.131253450 H14 H 0.444436610 -0.057888170 -0.086865920 H15 H 0.680706650 -0.058464030 -0.037836700 H16 H 0.606917110 -0.027585350 -0.217752310 H17 H 0.002824450 0.218898930 -0.151943170 H18 H -0.110343200 0.156582570 -0.167309130 H19 H -0.004543580 0.185130700 -0.339531350 H20 H 0.612601110 0.228548820 0.420042550 H21 H 0.710059940 0.164834680 0.458931580 H22 H 0.504992750 0.184344750 0.560265730 #END data_-87.932_art_19_4774 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 11.709 _cell_length_b 9.0189 _cell_length_c 14.9965 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.010159610 0.878506620 1.017589720 O2 O 0.890046670 0.918813660 1.011466270 O3 O 1.026776110 0.924489610 1.168893070 O4 O 1.018878940 1.163023090 1.117598390 O5 O 1.034245940 1.380845860 1.051948900 C1 C 0.770877090 0.884559570 1.140141540 C2 C 0.837049610 0.750475180 1.178350230 C3 C 0.937624780 0.692563910 1.122400130 C4 C 1.029195930 0.810814490 1.101325330 C5 C 0.951947980 1.041060330 1.150857150 C6 C 0.850851610 0.995510160 1.091311130 C7 C 0.787638000 1.133302400 1.056509440 C8 C 0.719066680 1.208665040 1.131202610 C9 C 0.635884170 1.099041060 1.174339380 C10 C 0.695062050 0.960133030 1.211712810 C11 C 0.872804980 1.233788370 1.006573180 C12 C 0.979513980 1.269270220 1.060506700 C13 C 0.820136190 1.374884750 0.967480400 C14 C 0.606413680 0.853045010 1.250993570 C15 C 1.150410620 0.751996320 1.097159160 H1 H 0.726122690 1.092609410 1.007030740 H2 H 0.671686800 1.302386570 1.103603980 H3 H 0.776367500 1.255336350 1.181841860 H4 H 0.588451960 1.153915550 1.227903510 H5 H 0.572250020 1.064877790 1.124626320 H6 H 0.750949410 0.995720300 1.266558010 H7 H 0.714081480 0.844106240 1.087221880 H8 H 0.869755910 0.779781590 1.244378090 H9 H 0.777342100 0.658854400 1.188270620 H10 H 0.978609190 0.603133360 1.159825850 H11 H 0.908599540 0.645593820 1.059201870 H12 H 0.919444440 1.077641270 1.215434980 H13 H 0.905400000 1.166493900 0.951226090 H14 H 0.746658270 1.347207580 0.925654300 H15 H 0.882849470 1.433190010 0.926850550 H16 H 0.792139030 1.451486070 1.019453330 H17 H 0.646021660 0.760069550 1.285859350 H18 H 0.551361580 0.807872990 1.198561480 H19 H 0.551656910 0.910699870 1.298815320 H20 H 1.176942730 0.719097120 1.164034630 H21 H 1.207343060 0.839041070 1.073301590 H22 H 1.155123600 0.656480970 1.052642280 #END data_-87.929_art_19_1869 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.8785 _cell_length_b 12.0725 _cell_length_c 10.2432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.826297900 0.439328820 0.201074180 O2 O 0.908161530 0.356518480 0.209588230 O3 O 0.930463400 0.577610430 0.115309800 O4 O 0.989309580 0.577974320 0.325919310 O5 O 1.017602740 0.579820320 0.538189080 C1 C 1.048831990 0.364791290 0.056028820 C2 C 0.985246380 0.415970470 -0.056926980 C3 C 0.868635700 0.433204980 -0.032031970 C4 C 0.844102840 0.504978700 0.088972360 C5 C 1.005733470 0.532555990 0.197606150 C6 C 1.010663730 0.405309900 0.191778530 C7 C 1.076041540 0.359604740 0.305261640 C8 C 1.192129880 0.383151780 0.284469480 C9 C 1.229023200 0.336172380 0.153592610 C10 C 1.167278090 0.380778480 0.036383200 C11 C 1.030267990 0.400961200 0.435503140 C12 C 1.014733330 0.525919560 0.439834650 C13 C 1.087856190 0.360089580 0.557039610 C14 C 1.205854800 0.327385840 -0.090714390 C15 C 0.748215510 0.577021310 0.075742460 H1 H 1.065792020 0.269389920 0.303119490 H2 H 1.236668580 0.345880860 0.363905480 H3 H 1.207802480 0.472407280 0.289068440 H4 H 1.311545310 0.354462370 0.139643640 H5 H 1.222261960 0.245517370 0.155870200 H6 H 1.182440570 0.470161340 0.029348800 H7 H 1.033666610 0.275320240 0.057831530 H8 H 1.019015880 0.496275900 -0.082374410 H9 H 0.993485240 0.363411060 -0.143137650 H10 H 0.835762000 0.474368520 -0.117678560 H11 H 0.828054000 0.354331570 -0.020745750 H12 H 1.079815440 0.566551040 0.164804230 H13 H 0.950843610 0.368298830 0.438871200 H14 H 1.094355800 0.269778380 0.555519420 H15 H 1.045941110 0.384527630 0.644824050 H16 H 1.165791580 0.395203970 0.564031030 H17 H 1.170856170 0.364895340 -0.177122380 H18 H 1.188247410 0.238631860 -0.092317870 H19 H 1.290037550 0.336516050 -0.099577020 H20 H 0.763461840 0.641614370 0.003756310 H21 H 0.730993600 0.615888620 0.169347340 H22 H 0.681939660 0.527431040 0.044277800 #END data_-87.921_art_19_1873 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 28.3369 _cell_length_b 6.3506 _cell_length_c 8.409 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.690524360 0.559847820 0.156394090 O2 O 0.641274860 0.598596070 0.195901820 O3 O 0.707540270 0.904015130 0.086177000 O4 O 0.663603390 0.807218090 -0.129866660 O5 O 0.629265850 0.666247950 -0.339678240 C1 C 0.619256200 0.941105060 0.291453380 C2 C 0.666956380 0.991454430 0.372265500 C3 C 0.704528070 0.816877900 0.368537290 C4 C 0.717126420 0.739295900 0.199655980 C5 C 0.661729850 0.902298280 0.025436250 C6 C 0.625534380 0.804017610 0.139864880 C7 C 0.578741120 0.760545380 0.053274070 C8 C 0.552169300 0.966213880 0.017910420 C9 C 0.543885330 1.091649070 0.170897130 C10 C 0.589715320 1.142620590 0.260869280 C11 C 0.588268830 0.617983690 -0.091596340 C12 C 0.627271880 0.700291030 -0.199479960 C13 C 0.544222350 0.560525550 -0.187646220 C14 C 0.578664180 1.261652120 0.415363010 C15 C 0.768272260 0.675069660 0.178098070 H1 H 0.557059190 0.669342320 0.136614160 H2 H 0.518323000 0.929439520 -0.037757780 H3 H 0.571614670 1.062276850 -0.068521610 H4 H 0.525325750 1.238478080 0.143630060 H5 H 0.520464130 1.001273050 0.249422260 H6 H 0.610786290 1.248106960 0.185428380 H7 H 0.598806200 0.840056690 0.371896040 H8 H 0.682051270 1.131779150 0.316502000 H9 H 0.660424750 1.032179110 0.496567960 H10 H 0.736636780 0.879202910 0.423206710 H11 H 0.693670360 0.680211090 0.438412300 H12 H 0.652456480 1.066877230 0.004796290 H13 H 0.603181710 0.472285570 -0.042820010 H14 H 0.517288510 0.492836240 -0.109786030 H15 H 0.553088770 0.445513580 -0.279020630 H16 H 0.529172880 0.697258220 -0.247858520 H17 H 0.610503380 1.318402060 0.474551180 H18 H 0.559583980 1.160649180 0.499115400 H19 H 0.556419330 1.398532440 0.390762580 H20 H 0.790424100 0.815265310 0.185278200 H21 H 0.772845160 0.603133030 0.061385980 H22 H 0.778726150 0.563714200 0.270441040 #END data_-87.908_art_19_3391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.6879 _cell_length_b 10.2476 _cell_length_c 11.8475 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.885864870 0.321472490 0.091708080 O2 O 0.985647020 0.375040980 0.052625410 O3 O 0.801091760 0.520598540 0.108053760 O4 O 0.910159190 0.533300780 0.261301880 O5 O 1.004882350 0.511929550 0.416217870 C1 C 0.983767500 0.575592030 -0.052182790 C2 C 0.873995180 0.555266730 -0.106085670 C3 C 0.818252570 0.425560550 -0.079835010 C4 C 0.803224560 0.398619700 0.047456670 C5 C 0.899814680 0.564506730 0.143333310 C6 C 0.990603070 0.515946090 0.068175020 C7 C 1.097492340 0.540540180 0.125534870 C8 C 1.125495740 0.686429210 0.125001290 C9 C 1.124598430 0.740583850 0.004548400 C10 C 1.018691270 0.720534700 -0.056077430 C11 C 1.098103490 0.474122130 0.242285980 C12 C 1.003524860 0.510159220 0.314960510 C13 C 1.201143700 0.490036260 0.308076710 C14 C 1.024619430 0.772817710 -0.177355060 C15 C 0.702884050 0.325803560 0.076954500 H1 H 1.156368870 0.490176010 0.073526370 H2 H 1.203524930 0.699964650 0.162192530 H3 H 1.070739840 0.741838060 0.178315650 H4 H 1.143723050 0.844756340 0.005636100 H5 H 1.187111300 0.692820280 -0.044467420 H6 H 0.959055600 0.778382650 -0.011113410 H7 H 1.041415810 0.519031730 -0.100980560 H8 H 0.822114630 0.634717200 -0.079287030 H9 H 0.881503370 0.563466600 -0.197679050 H10 H 0.740333620 0.428398580 -0.119209390 H11 H 0.860457450 0.342686610 -0.116158900 H12 H 0.896496170 0.670854340 0.139446710 H13 H 1.086506180 0.369838560 0.225561240 H14 H 1.267972670 0.458274570 0.256661770 H15 H 1.198962180 0.431349130 0.384720420 H16 H 1.214368950 0.591086810 0.333645950 H17 H 0.948041070 0.771867830 -0.219344150 H18 H 1.079307990 0.714694730 -0.228245510 H19 H 1.053031380 0.873561330 -0.177679400 H20 H 0.635542160 0.389423180 0.061102260 H21 H 0.703946930 0.299660180 0.166150930 H22 H 0.695724540 0.237738390 0.025741890 #END data_-87.882_art_19_5355 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 16.0491 _cell_length_b 11.0513 _cell_length_c 8.8122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.583801260 0.175360820 0.881790740 O2 O 0.527779600 0.237219590 0.777608300 O3 O 0.588735250 -0.004007410 0.746435480 O4 O 0.457374200 -0.019188660 0.845080680 O5 O 0.341002610 -0.026403600 0.977733870 C1 C 0.530822440 0.182227540 0.514042840 C2 C 0.623904010 0.146247930 0.509961270 C3 C 0.673596530 0.164773750 0.657296070 C4 C 0.636660840 0.098858940 0.796506140 C5 C 0.505185580 0.021383370 0.716540690 C6 C 0.489942410 0.153696840 0.669826930 C7 C 0.396359610 0.183365900 0.674009720 C8 C 0.349936550 0.122142720 0.542234000 C9 C 0.388334600 0.157951520 0.389636540 C10 C 0.481720640 0.128248100 0.378447760 C11 C 0.362117420 0.156226280 0.833875520 C12 C 0.383218400 0.029592980 0.889994990 C13 C 0.269228430 0.183362890 0.853850570 C14 C 0.516657520 0.170347050 0.225087640 C15 C 0.700801460 0.052616250 0.908783130 H1 H 0.391616580 0.281479700 0.656944290 H2 H 0.284411770 0.148847160 0.544919870 H3 H 0.350610010 0.023393490 0.555160730 H4 H 0.355123810 0.112811360 0.297049250 H5 H 0.379629140 0.255517570 0.372127950 H6 H 0.488268190 0.029330240 0.383070740 H7 H 0.526783090 0.281152260 0.505403670 H8 H 0.628698980 0.050794630 0.478209120 H9 H 0.654765470 0.197580660 0.420136120 H10 H 0.736626000 0.130242080 0.638667390 H11 H 0.679270570 0.260602430 0.685859050 H12 H 0.487274910 -0.037977400 0.623060360 H13 H 0.397083320 0.215356460 0.910925190 H14 H 0.255618330 0.276381200 0.819520050 H15 H 0.251380760 0.172127540 0.972300430 H16 H 0.230337440 0.122286570 0.786997310 H17 H 0.580692930 0.140309720 0.207060820 H18 H 0.515592200 0.269219620 0.216639530 H19 H 0.479033040 0.134416910 0.131959730 H20 H 0.735535510 -0.021311640 0.856518530 H21 H 0.669299810 0.018611810 1.009765090 H22 H 0.743746230 0.124899040 0.940410080 #END data_-87.858_art_19_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.6032 _cell_length_b 8.0623 _cell_length_c 13.8409 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.262309790 0.685461180 0.735805580 O2 O 0.312294400 0.842101890 0.753704370 O3 O 0.209543660 0.647828070 0.893286290 O4 O 0.372869760 0.589492230 0.912538600 O5 O 0.526926950 0.504680920 0.909642690 C1 C 0.252116430 1.018408830 0.880409540 C2 C 0.143321350 0.964601930 0.872303850 C3 C 0.118237550 0.840865010 0.791461800 C4 C 0.178007360 0.678059530 0.795410950 C5 C 0.299978900 0.718767510 0.916766770 C6 C 0.323916270 0.874159000 0.856670600 C7 C 0.432533050 0.922713960 0.868818620 C8 C 0.451822390 0.996373570 0.969445410 C9 C 0.384266720 1.144766790 0.988394340 C10 C 0.274530650 1.102180250 0.978825570 C11 C 0.497881400 0.774249800 0.840497370 C12 C 0.469889460 0.613965940 0.891729850 C13 C 0.608429630 0.807082050 0.848361690 C14 C 0.211439580 1.257517760 0.995335000 C15 C 0.122389510 0.525345430 0.762189930 H1 H 0.446321400 1.021138080 0.815764630 H2 H 0.528537930 1.035568430 0.974365760 H3 H 0.441703790 0.902103580 1.025755860 H4 H 0.398226300 1.194905300 1.060613890 H5 H 0.402319800 1.244254360 0.937192080 H6 H 0.256265650 1.013106060 1.036183650 H7 H 0.266822800 1.110166930 0.823617250 H8 H 0.120495910 0.909793920 0.941048020 H9 H 0.097978240 1.075022120 0.861903060 H10 H 0.040327930 0.809323340 0.797908500 H11 H 0.128836450 0.895658030 0.720038840 H12 H 0.295018020 0.753258590 0.992875560 H13 H 0.480683040 0.748551650 0.764540060 H14 H 0.628198440 0.918426920 0.807632590 H15 H 0.649529070 0.702367350 0.819311150 H16 H 0.631710040 0.823634670 0.923241270 H17 H 0.133062250 1.228956910 0.998441250 H18 H 0.222862560 1.348207800 0.937490020 H19 H 0.231317090 1.317146000 1.063554150 H20 H 0.064879210 0.497367560 0.814661390 H21 H 0.172646820 0.420235820 0.758115250 H22 H 0.089225790 0.546917760 0.691509310 #END data_-87.824_art_19_2397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.8399 _cell_length_b 10.362 _cell_length_c 16.8323 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.471954660 0.716662010 0.952687020 O2 O -0.602115730 0.634337340 0.968061360 O3 O -0.509772130 0.730728340 0.816883440 O4 O -0.422779360 0.523302750 0.824702920 O5 O -0.307103620 0.337561880 0.844501230 C1 C -0.817696720 0.650657010 0.881850090 C2 C -0.796386200 0.794925650 0.861202280 C3 C -0.665713300 0.865336790 0.903084390 C4 C -0.509171750 0.802366200 0.890310400 C5 C -0.556428330 0.602711660 0.824490850 C6 C -0.664212860 0.580749390 0.894980820 C7 C -0.682440090 0.435720710 0.911813340 C8 C -0.778023420 0.369824270 0.847246490 C9 C -0.932282570 0.435731740 0.839114480 C10 C -0.920494850 0.580760340 0.820849610 C11 C -0.525318480 0.375899030 0.926748360 C12 C -0.411128570 0.406496220 0.861715250 C13 C -0.527755420 0.231265850 0.945232970 C14 C -1.078766390 0.641327560 0.816303370 C15 C -0.378395630 0.896849350 0.886200010 H1 H -0.745663870 0.428819530 0.967753210 H2 H -0.793858590 0.268270200 0.862578260 H3 H -0.718638370 0.370612240 0.790003530 H4 H -0.998469650 0.388520870 0.792448980 H5 H -0.995981450 0.422722390 0.894549040 H6 H -0.868170580 0.590995400 0.761961370 H7 H -0.873506290 0.644475990 0.939989080 H8 H -0.779307390 0.804018120 0.797069790 H9 H -0.901036250 0.846402090 0.874928830 H10 H -0.660979650 0.963747570 0.879752750 H11 H -0.685029400 0.872575160 0.967026480 H12 H -0.615325600 0.579250200 0.769352010 H13 H -0.479988230 0.426455680 0.978809690 H14 H -0.605140830 0.211414370 0.994427580 H15 H -0.414973870 0.198551780 0.961837140 H16 H -0.563106330 0.174201240 0.893956760 H17 H -1.075554960 0.741254210 0.795838140 H18 H -1.134126900 0.639738660 0.874512400 H19 H -1.150244290 0.587284350 0.775017770 H20 H -0.388012850 0.953075340 0.831630920 H21 H -0.271870130 0.843844380 0.885204030 H22 H -0.380469090 0.961678720 0.937278780 #END data_-87.818_art_19_2541 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 19.7935 _cell_length_b 8.7754 _cell_length_c 9.0368 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.967880650 -0.041391130 0.393775130 O2 O 0.958153870 -0.140116330 0.521437670 O3 O 0.874990060 0.111727050 0.439706900 O4 O 0.821023300 -0.102696580 0.357880620 O5 O 0.781223120 -0.307594450 0.246814790 C1 C 0.904606890 -0.036743500 0.737714260 C2 C 0.929791300 0.128509490 0.715689050 C3 C 0.977277440 0.156612050 0.583853090 C4 C 0.947741800 0.107874530 0.432844690 C5 C 0.845436830 -0.024092340 0.487098740 C6 C 0.891779440 -0.118997090 0.588060580 C7 C 0.863589430 -0.281074870 0.607344810 C8 C 0.800467880 -0.281180330 0.706341900 C9 C 0.815777740 -0.208050770 0.856486000 C10 C 0.843052210 -0.044544060 0.843593240 C11 C 0.854816550 -0.355093930 0.453831350 C12 C 0.814696000 -0.257132150 0.346082680 C13 C 0.827646800 -0.518372830 0.457562270 C14 C 0.859511720 0.019553690 0.997511870 C15 C 0.968946990 0.207178320 0.303597260 H1 H 0.902922350 -0.345746300 0.665468090 H2 H 0.783326950 -0.398328960 0.722607200 H3 H 0.758555660 -0.221295300 0.652169280 H4 H 0.770222460 -0.207694180 0.925198220 H5 H 0.853046580 -0.278300880 0.915217940 H6 H 0.802726670 0.026409870 0.796263700 H7 H 0.945590270 -0.102905960 0.788428340 H8 H 0.885998260 0.203482220 0.703186370 H9 H 0.955885190 0.165127980 0.816119050 H10 H 0.987990040 0.278762020 0.579038590 H11 H 1.025543870 0.098113840 0.598261470 H12 H 0.800318480 0.008697600 0.548833350 H13 H 0.905546930 -0.357779060 0.405078770 H14 H 0.858760680 -0.589133680 0.530218810 H15 H 0.828435650 -0.567337580 0.346787030 H16 H 0.775483800 -0.522923480 0.496624550 H17 H 0.872732970 0.140265820 0.993963330 H18 H 0.901822830 -0.042096250 1.047699580 H19 H 0.815998810 0.007541180 1.071153260 H20 H 0.945679010 0.319197220 0.315690320 H21 H 0.951531370 0.155986230 0.200497260 H22 H 1.023796720 0.219443360 0.300988550 #END data_-87.788_art_4_1691 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.0675 _cell_length_b 13.5741 _cell_length_c 9.6759 _cell_angle_alpha 90.0 _cell_angle_beta 151.8014 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.220178240 0.798280800 0.333362210 O2 O 0.400679930 0.745812630 0.485412520 O3 O 0.093286220 0.665436650 0.308598650 O4 O -0.014936700 0.618093150 -0.036229040 O5 O -0.142968800 0.598114170 -0.399469230 C1 C 0.561957270 0.611672060 0.802200610 C2 C 0.514464050 0.652756230 0.891612750 C3 C 0.406668840 0.754728330 0.770349580 C4 C 0.190214820 0.761837460 0.433253270 C5 C 0.156590980 0.611279160 0.268263610 C6 C 0.382480580 0.639689030 0.483104080 C7 C 0.421134120 0.595573480 0.384826360 C8 C 0.455620440 0.483601950 0.433767470 C9 C 0.642355280 0.458560190 0.754046670 C10 C 0.609972870 0.499559540 0.862174370 C11 C 0.239818080 0.630108630 0.070790860 C12 C 0.013250490 0.611864180 -0.142344690 C13 C 0.260711500 0.592033680 -0.052660330 C14 C 0.806168810 0.474766730 1.186751800 C15 C 0.023971660 0.829680360 0.300581740 H1 H 0.572704940 0.628235230 0.527741160 H2 H 0.491132060 0.455203000 0.372847770 H3 H 0.306954110 0.446343660 0.290400730 H4 H 0.663647030 0.378585690 0.784909220 H5 H 0.793619120 0.488301680 0.891406900 H6 H 0.468479490 0.462393480 0.738798700 H7 H 0.707047070 0.648712010 0.934895440 H8 H 0.410594460 0.600543760 0.822994740 H9 H 0.666246770 0.656438400 1.130071590 H10 H 0.374704490 0.771360010 0.840989520 H11 H 0.513793190 0.812334770 0.858607630 H12 H 0.158752020 0.534331570 0.303585160 H13 H 0.251919950 0.710700680 0.082698600 H14 H 0.420897570 0.609552660 0.096520160 H15 H 0.138577670 0.626233940 -0.263613380 H16 H 0.236770090 0.512455070 -0.087288380 H17 H 0.779883690 0.494251980 1.263628750 H18 H 0.950973930 0.513735790 1.323232120 H19 H 0.840785340 0.395813030 1.223980090 H20 H -0.031944920 0.796994090 0.330662910 H21 H -0.113819620 0.837913290 0.067073740 H22 H 0.095163870 0.901738040 0.406204180 #END data_-87.732_art_18_2710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 29.3782 _cell_length_b 6.5577 _cell_length_c 7.805 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.853857930 0.862520560 1.157753830 O2 O 0.843822120 1.037488830 1.049406330 O3 O 0.899010060 0.696089560 0.958954490 O4 O 0.829120170 0.640756760 0.838699310 O5 O 0.758281830 0.569664370 0.767059630 C1 C 0.898933300 1.138344520 0.838593030 C2 C 0.941196900 1.065202710 0.939424990 C3 C 0.932528460 0.977897150 1.119300290 C4 C 0.898787620 0.797238640 1.122962210 C5 C 0.867923980 0.774823670 0.841142140 C6 C 0.856726620 1.001111490 0.871771290 C7 C 0.814887150 1.065238370 0.766357250 C8 C 0.826409850 1.079617630 0.574691970 C9 C 0.866279040 1.225777950 0.544907460 C10 C 0.909324410 1.166457030 0.645239450 C11 C 0.774488720 0.925481610 0.812208080 C12 C 0.785763490 0.699390520 0.799535340 C13 C 0.730300070 0.974956710 0.716946620 C14 C 0.947282190 1.323086470 0.614196530 C15 C 0.909042150 0.637068210 1.257689290 H1 H 0.806033610 1.219280230 0.809992810 H2 H 0.796551680 1.133214090 0.504449440 H3 H 0.834432000 0.928557770 0.522304300 H4 H 0.874351430 1.232980540 0.408099410 H5 H 0.855952270 1.380365900 0.582519960 H6 H 0.921271130 1.019321950 0.595032540 H7 H 0.888740400 1.287591540 0.889458790 H8 H 0.958734390 0.948449550 0.864132960 H9 H 0.964923360 1.192603350 0.952135710 H10 H 0.965092270 0.924624760 1.170323800 H11 H 0.919791180 1.094655840 1.206848000 H12 H 0.883834830 0.758209640 0.715528640 H13 H 0.768540660 0.948597850 0.949570380 H14 H 0.721524710 1.135814390 0.733534160 H15 H 0.702516470 0.882212210 0.766709060 H16 H 0.732985880 0.943069790 0.580011490 H17 H 0.979684350 1.275603620 0.669824830 H18 H 0.938268400 1.471354430 0.669194540 H19 H 0.952716330 1.345052850 0.476827430 H20 H 0.940297580 0.557556660 1.222522270 H21 H 0.881238540 0.527104820 1.262648890 H22 H 0.913303770 0.708174370 1.383074000 #END data_-87.722_art_5_2258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,+y,-z 4 1/2-x,1/2+y,-z _cell_length_a 30.3689 _cell_length_b 9.9437 _cell_length_c 6.5062 _cell_angle_alpha 90.0 _cell_angle_beta 128.9876 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.945627930 0.486587060 0.473015410 O2 O 0.927843220 0.417292050 0.606980980 O3 O 0.858665580 0.473063090 0.054515080 O4 O 0.886981010 0.254040660 0.107554230 O5 O 0.928000500 0.057476430 0.178683380 C1 C 0.830472550 0.433509680 0.424964390 C2 C 0.819939190 0.574979630 0.303061950 C3 C 0.871141760 0.645219080 0.354414830 C4 C 0.899525600 0.563536070 0.263994860 C5 C 0.855748250 0.347548210 0.141150460 C6 C 0.873289980 0.350960910 0.420368120 C7 C 0.882315390 0.207552160 0.529025710 C8 C 0.825614200 0.133556410 0.388463780 C9 C 0.785602100 0.213221550 0.410567920 C10 C 0.774338650 0.356877990 0.300257930 C11 C 0.926741080 0.135450820 0.525248000 C12 C 0.913554770 0.141590440 0.257666620 C13 C 0.940172140 -0.008589020 0.631926550 C14 C 0.735637610 0.432247820 0.337275330 C15 C 0.923666340 0.647863420 0.161549990 H1 H 0.900887310 0.219066820 0.737170210 H2 H 0.833306010 0.034231510 0.477178410 H3 H 0.805588480 0.115807840 0.179892340 H4 H 0.745246740 0.159907930 0.307541710 H5 H 0.803917720 0.218389510 0.619304320 H6 H 0.751600240 0.349085370 0.086572170 H7 H 0.851922130 0.445605630 0.636522860 H8 H 0.786474790 0.567969350 0.088938450 H9 H 0.803742760 0.640416230 0.376924390 H10 H 0.856472560 0.740465790 0.246322210 H11 H 0.903633160 0.669157060 0.563640210 H12 H 0.811560330 0.316011460 0.000256530 H13 H 0.965560990 0.195320720 0.653679240 H14 H 0.952043470 -0.010658900 0.829230830 H15 H 0.975222090 -0.048482980 0.644567210 H16 H 0.904141370 -0.075857490 0.503615570 H17 H 0.722253870 0.529850080 0.238470170 H18 H 0.757121240 0.449035390 0.547364310 H19 H 0.697382230 0.373635900 0.255913850 H20 H 0.888791610 0.693863710 -0.025529180 H21 H 0.947653610 0.583629050 0.127736950 H22 H 0.951201920 0.726422940 0.303526080 #END data_-87.718_art_5_2229 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 23.623 _cell_length_b 6.4498 _cell_length_c 15.1302 _cell_angle_alpha 90.0 _cell_angle_beta 137.0764 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.073847960 0.733172210 0.369603260 O2 O -0.111789720 0.929076250 0.351776350 O3 O -0.183459410 0.527357430 0.290386730 O4 O -0.129533510 0.616327600 0.486623910 O5 O -0.056920310 0.685345600 0.689672050 C1 C -0.260655580 0.955948990 0.180225510 C2 C -0.274933420 0.798999950 0.088151920 C3 C -0.196759950 0.707310970 0.134073100 C4 C -0.137237370 0.598278960 0.267400060 C5 C -0.189558790 0.672241490 0.351565300 C6 C -0.184189080 0.897980960 0.325317080 C7 C -0.171213740 1.046457650 0.418464720 C8 C -0.250792370 1.067001670 0.382967620 C9 C -0.323901710 1.136903070 0.241839930 C10 C -0.340509560 0.991498260 0.144292030 C11 C -0.092633040 0.981139190 0.559540120 C12 C -0.092154170 0.752871470 0.585692900 C13 C -0.072051160 1.118677460 0.662569380 C14 C -0.412480780 1.074682700 0.005587190 C15 C -0.092061740 0.411965660 0.281224790 H1 H -0.158419320 1.199028870 0.404029650 H2 H -0.240538030 1.179528400 0.447548490 H3 H -0.265684240 0.919923230 0.398773460 H4 H -0.380251090 1.148989460 0.217659490 H5 H -0.311273610 1.293442080 0.231087720 H6 H -0.360017090 0.840839600 0.148836480 H7 H -0.243345770 1.105385860 0.170557310 H8 H -0.312471620 0.670333340 0.070280400 H9 H -0.311743110 0.873815840 -0.005559430 H10 H -0.216878120 0.593072860 0.062136480 H11 H -0.161278010 0.825765500 0.139439380 H12 H -0.250184370 0.646764050 0.312776680 H13 H -0.041369090 0.993419120 0.570650570 H14 H -0.068915310 1.281326390 0.646008360 H15 H -0.012238070 1.074276550 0.758918080 H16 H -0.118269650 1.103930930 0.662200860 H17 H -0.431351730 0.965452200 -0.067315600 H18 H -0.395220740 1.220538690 -0.006900640 H19 H -0.466895170 1.105226230 -0.015316350 H20 H -0.136923120 0.287995460 0.218459420 H21 H -0.045650890 0.358014430 0.381491400 H22 H -0.061855660 0.452589310 0.253546970 #END data_-87.715_art_19_1950 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 11.3303 _cell_length_b 14.6464 _cell_length_c 9.2898 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.476839400 -0.135325000 0.896212100 O2 O 0.498829350 -0.202473860 1.008556820 O3 O 0.293331070 -0.091283180 0.980911840 O4 O 0.245516970 -0.231145500 0.888399080 O5 O 0.215384060 -0.357891390 0.765746810 C1 C 0.411452980 -0.179171340 1.241167470 C2 C 0.411467280 -0.073674830 1.234738400 C3 C 0.467720820 -0.029978910 1.100816430 C4 C 0.413123660 -0.061783520 0.956907920 C5 C 0.282142190 -0.183438080 1.016330200 C6 C 0.392381300 -0.222814170 1.090497730 C7 C 0.386358700 -0.327654860 1.095394770 C8 C 0.293999640 -0.360408590 1.204966870 C9 C 0.319357700 -0.320883970 1.354393870 C10 C 0.324277630 -0.215987070 1.356013480 C11 C 0.371573660 -0.364681910 0.941105070 C12 C 0.270065910 -0.320521070 0.859363550 C13 C 0.365712350 -0.468891990 0.930708520 C14 C 0.354087920 -0.181285650 1.507667260 C15 C 0.409696840 0.010718550 0.840442170 H1 H 0.472999080 -0.350554300 1.133897170 H2 H 0.295236850 -0.434925620 1.209982930 H3 H 0.204699020 -0.341545940 1.170256580 H4 H 0.252283310 -0.344124820 1.430905660 H5 H 0.403985070 -0.347859400 1.393266830 H6 H 0.235775610 -0.190566950 1.328868390 H7 H 0.500301870 -0.201789000 1.271998880 H8 H 0.320345450 -0.049424060 1.242279460 H9 H 0.457400780 -0.047370580 1.329466600 H10 H 0.456057260 0.043959530 1.108894400 H11 H 0.562547350 -0.043097850 1.096108130 H12 H 0.207351020 -0.187763200 1.090085420 H13 H 0.450018460 -0.341649080 0.882227850 H14 H 0.441945750 -0.499583330 0.984297400 H15 H 0.365709180 -0.490033910 0.818267620 H16 H 0.285491430 -0.496089430 0.979732450 H17 H 0.347035880 -0.107151950 1.516195360 H18 H 0.443998760 -0.200751450 1.538245960 H19 H 0.293852840 -0.210917200 1.586889520 H20 H 0.346472520 0.063365970 0.871381000 H21 H 0.381158290 -0.019942920 0.739321280 H22 H 0.496741020 0.041392150 0.826689300 #END data_-87.699_art_20_8726 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 5 -x,+y,1/2-z 6 1/2-x,1/2+y,1/2-z 7 -x,-y,1/2+z 8 1/2-x,1/2-y,1/2+z _cell_length_a 18.5809 _cell_length_b 9.0194 _cell_length_c 19.1683 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.823244660 0.487269080 0.204973570 O2 O 0.774770110 0.611295590 0.217313130 O3 O 0.848678370 0.548165810 0.090280270 O4 O 0.733913240 0.461249080 0.076823020 O5 O 0.629750900 0.344302030 0.074216410 C1 C 0.793478280 0.836897800 0.153314060 C2 C 0.875959300 0.820204390 0.146009790 C3 C 0.910288440 0.685541710 0.182213310 C4 C 0.878481200 0.534856060 0.159442890 C5 C 0.776687640 0.591940880 0.088687600 C6 C 0.754391870 0.684604440 0.152524400 C7 C 0.672020920 0.698960000 0.156336680 C8 C 0.643461770 0.803400950 0.099369320 C9 C 0.679673960 0.955556400 0.104196950 C10 C 0.762183520 0.947736570 0.099422480 C11 C 0.638287960 0.542830990 0.157752660 C12 C 0.664675250 0.442982540 0.099045900 C13 C 0.556041330 0.541489670 0.162347180 C14 C 0.794943700 1.103157550 0.107098690 C15 C 0.932176570 0.408281250 0.157783570 H1 H 0.660310870 0.750759370 0.206875560 H2 H 0.585289330 0.815825140 0.105236230 H3 H 0.651941840 0.755557510 0.047382560 H4 H 0.659285030 1.028216950 0.062932690 H5 H 0.664657710 1.007889090 0.153833820 H6 H 0.776036640 0.907102560 0.047066860 H7 H 0.781933020 0.881077470 0.205493570 H8 H 0.889597650 0.814881070 0.090541430 H9 H 0.901710330 0.920054560 0.166462930 H10 H 0.967698040 0.685350440 0.169655350 H11 H 0.905665840 0.693133360 0.238910920 H12 H 0.770578160 0.659058550 0.041670630 H13 H 0.659643460 0.489579540 0.204844110 H14 H 0.537968580 0.608255350 0.206631880 H15 H 0.536689810 0.428415240 0.169264230 H16 H 0.531070950 0.584845080 0.114989070 H17 H 0.852798070 1.103950750 0.097205240 H18 H 0.785925780 1.146901260 0.159684440 H19 H 0.770032160 1.180009820 0.070170760 H20 H 0.970337490 0.427468170 0.115476860 H21 H 0.903912320 0.304350890 0.148137060 H22 H 0.961160400 0.401500600 0.207194540 #END data_-87.691_art_19_479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.8843 _cell_length_b 12.8214 _cell_length_c 9.0835 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 2.054813840 0.945048490 0.739368240 O2 O 2.031513580 0.867439870 0.627977070 O3 O 2.136484000 1.055890290 0.581635140 O4 O 2.248133750 0.925519110 0.601114670 O5 O 2.352013930 0.802574080 0.661003470 C1 C 2.012237700 0.923548730 0.377490460 C2 C 1.974948340 1.034159280 0.414294660 C3 C 1.960831560 1.059671920 0.578258970 C4 C 2.052205700 1.044770540 0.673019980 C5 C 2.167684810 0.963319140 0.516527320 C6 C 2.086160550 0.883760040 0.492993410 C7 C 2.127698860 0.775934230 0.454736630 C8 C 2.169259980 0.774428860 0.297961140 C9 C 2.093014600 0.807691290 0.185578120 C10 C 2.050254300 0.915992220 0.217324960 C11 C 2.197362850 0.741566430 0.577666950 C12 C 2.273501010 0.823051380 0.613966820 C13 C 2.243115710 0.634275040 0.553680630 C14 C 1.972146570 0.942647250 0.103748070 C15 C 2.062275250 1.121474270 0.799168810 H1 H 2.066532970 0.721755250 0.456717930 H2 H 2.194619770 0.695864960 0.272162440 H3 H 2.232582720 0.825323050 0.289975410 H4 H 2.123907680 0.807156630 0.074687230 H5 H 2.034604910 0.749944010 0.185004810 H6 H 2.108349970 0.973519130 0.204738400 H7 H 1.951769350 0.868856570 0.387698630 H8 H 2.024902520 1.091537010 0.368275570 H9 H 1.906092350 1.046099020 0.358560580 H10 H 1.938788880 1.141340390 0.586609820 H11 H 1.903408770 1.012685050 0.626824890 H12 H 2.197555220 0.985312910 0.409788610 H13 H 2.153654210 0.737982540 0.678116810 H14 H 2.187340210 0.575637690 0.534286010 H15 H 2.284477970 0.611584230 0.650443290 H16 H 2.292500840 0.634067620 0.460132040 H17 H 1.946799420 1.022907740 0.114083040 H18 H 1.909869150 0.890887740 0.115649760 H19 H 2.000012020 0.933027520 -0.008028090 H20 H 2.075966850 1.198973330 0.754195530 H21 H 2.122969890 1.098843910 0.868303010 H22 H 1.996504980 1.123100720 0.864900200 #END data_-87.676_art_19_3540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.3938 _cell_length_b 16.9718 _cell_length_c 7.4864 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.567691390 0.448716330 0.414814210 O2 O 0.453269970 0.429622890 0.408130640 O3 O 0.611659310 0.386507580 0.149449870 O4 O 0.585804720 0.278380870 0.326563060 O5 O 0.579469110 0.184504030 0.529859150 C1 C 0.369138390 0.413829370 0.121422530 C2 C 0.442998130 0.472290110 0.020693430 C3 C 0.527497060 0.516246110 0.133273970 C4 C 0.604424340 0.461661240 0.238425010 C5 C 0.534365570 0.331759750 0.203722550 C6 C 0.430003670 0.370066870 0.273355790 C7 C 0.359446880 0.308850180 0.369724530 C8 C 0.307858740 0.251253420 0.236349860 C9 C 0.242828580 0.295798820 0.094766460 C10 C 0.310179380 0.356916740 -0.007924340 C11 C 0.425289380 0.270699950 0.521522620 C12 C 0.534109210 0.238961420 0.460513130 C13 C 0.363579030 0.208920070 0.629958700 C14 C 0.239206240 0.401155050 -0.142814720 C15 C 0.718468230 0.492810740 0.258440220 H1 H 0.293760800 0.342158830 0.432625270 H2 H 0.255006270 0.210618250 0.308138900 H3 H 0.369644870 0.214600970 0.172193630 H4 H 0.207425950 0.254075220 -0.000126330 H5 H 0.174896480 0.325844470 0.159797200 H6 H 0.371872260 0.324818180 -0.084228440 H7 H 0.307152480 0.447906450 0.192167190 H8 H 0.485557400 0.440480710 -0.085102610 H9 H 0.392583820 0.516244110 -0.045666860 H10 H 0.576202410 0.552166960 0.042698410 H11 H 0.489541600 0.556315600 0.228613070 H12 H 0.515686100 0.296531010 0.085714000 H13 H 0.446958990 0.319175440 0.611519790 H14 H 0.287827790 0.233628540 0.679700950 H15 H 0.411840700 0.189795790 0.743605180 H16 H 0.345194020 0.156585300 0.550777890 H17 H 0.286244460 0.439533760 -0.230149320 H18 H 0.179104370 0.437508720 -0.074153300 H19 H 0.195746780 0.359481820 -0.227865960 H20 H 0.757613480 0.492404530 0.127908910 H21 H 0.763685980 0.454758330 0.348793530 H22 H 0.717321800 0.552815020 0.310775540 #END data_-87.661_art_4_4135 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.9511 _cell_length_b 14.2879 _cell_length_c 5.4403 _cell_angle_alpha 90.0 _cell_angle_beta 64.4672 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.181827080 0.789715250 0.845737160 O2 O 0.144964430 0.699214790 0.774742340 O3 O 0.226008880 0.734402990 1.199191020 O4 O -0.005051330 0.725819430 1.402139270 O5 O -0.226564390 0.742536180 1.573655910 C1 C 0.245795960 0.560832520 0.858119120 C2 C 0.380441600 0.607487280 0.818505670 C3 C 0.398189680 0.711129320 0.734325630 C4 C 0.285417230 0.775797780 0.931389080 C5 C 0.117431540 0.674707730 1.245635870 C6 C 0.124009330 0.629200360 0.983879540 C7 C -0.011930920 0.582945040 1.037261790 C8 C -0.034398450 0.493447730 1.207983090 C9 C 0.083142990 0.424939410 1.070438550 C10 C 0.221476000 0.467247240 1.016639970 C11 C -0.125462400 0.656676340 1.152411000 C12 C -0.126608700 0.709694290 1.396133220 C13 C -0.266646650 0.619685150 1.211860750 C14 C 0.334771520 0.396038800 0.870158600 C15 C 0.332342570 0.873266430 0.960746280 H1 H -0.004194430 0.562078420 0.836948410 H2 H -0.128996390 0.460373560 1.232982300 H3 H -0.046551400 0.510105570 1.414178930 H4 H 0.066313570 0.361965390 1.195540870 H5 H 0.085211590 0.401941400 0.876078250 H6 H 0.221075970 0.482226450 1.215120590 H7 H 0.251401170 0.544870320 0.656130930 H8 H 0.391698160 0.601273430 1.008133360 H9 H 0.464212080 0.568377540 0.664401330 H10 H 0.494597020 0.734942020 0.727029340 H11 H 0.403489100 0.720675760 0.530748120 H12 H 0.122130710 0.620055560 1.381504620 H13 H -0.098956840 0.710655160 0.994401050 H14 H -0.265682000 0.585457100 1.031235390 H15 H -0.339032510 0.677167970 1.269472620 H16 H -0.302956310 0.569577200 1.379797900 H17 H 0.432791410 0.420255330 0.852330690 H18 H 0.344646620 0.381641690 0.664652430 H19 H 0.312460830 0.329748260 0.981433520 H20 H 0.397004190 0.868406760 1.066697360 H21 H 0.244799920 0.916583690 1.080705090 H22 H 0.388998300 0.904931680 0.760831630 #END