
data_-189.803_gel25_14_34205 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 44.5121
_cell_length_b 4.4379
_cell_length_c 166.1845
_cell_angle_alpha 90.0
_cell_angle_beta 3.8592
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.628567080    -3.645027440    -0.213104230 
C2 C     1.230248250    -3.462348610    -0.103595480 
C3 C     0.870462700    -3.657446560    -0.003493030 
C4 C     0.470690130    -3.476843140     0.106434290 
C5 C     0.111118460    -3.671877290     0.206481080 
C6 C    -0.287657980    -3.490793560     0.316165870 
C7 C    -0.647658670    -3.685488030     0.416325790 
C8 C    -1.044892380    -3.503771030     0.525635760 
C9 C    -1.405786910    -3.698125380     0.626019780 
C10 C    -1.801003540    -3.515625070     0.734840280 
C11 C    -2.163373090    -3.709826600     0.835578080 
C12 C    -2.556222490    -3.526443100     0.943825850 
C13 C    -2.920947190    -3.721428190     1.045083370 
C14 C    -3.309408830    -3.533477200     1.152143800 
C15 C    -3.993871330    -3.834675970     1.333850500 
C16 C    -4.670045610    -4.164712990     1.515894360 
C17 C    -4.922370340    -4.332324750     1.588890400 
C18 C    -5.297711510    -4.489287710     1.686790250 
C19 C    -5.424105270    -4.479482050     1.712515470 
C20 C    -5.179792560    -4.315271000     1.641622560 
C21 C    -4.803255100    -4.157530630     1.543387040 
N1 N    -3.665202850    -3.714781120     1.250752270 
N2 N    -4.296386880    -4.013237850     1.418970880 
N3 N    -5.821656770    -4.645776360     1.816160060 
O1 O    -4.019974630    -3.787097770     1.333625690 
O2 O    -5.924489600    -4.633292460     1.836511540 
O3 O    -6.028263690    -4.787879260     1.876492750 
H1 H     1.880337680    -3.500314520    -0.283169030 
H2 H     1.789452650    -3.767892590    -0.251181290 
H3 H     1.523688360    -3.810804360    -0.189569960 
H4 H     1.081623200    -3.336342610    -0.068879830 
H5 H     1.345935730    -3.293200300    -0.130178130 
H6 H     1.018959040    -3.783831580    -0.038171670 
H7 H     0.754242380    -3.826723550     0.023231000 
H8 H     0.322411690    -3.350495330     0.141053380 
H9 H     0.587278870    -3.307617890     0.079608920 
H10 H     0.259552070    -3.798734650     0.171809890 
H11 H    -0.006385950    -3.840647860     0.233547240 
H12 H    -0.435872050    -3.363712710     0.350780660 
H13 H    -0.169926750    -3.322177990     0.289042020 
H14 H    -0.499171890    -3.813403320     0.381620710 
H15 H    -0.766784550    -3.853348110     0.443814660 
H16 H    -1.192798300    -3.375330180     0.560190400 
H17 H    -0.925562230    -3.336331580     0.498102920 
H18 H    -1.257577470    -3.827759080     0.591359740 
H19 H    -1.526992940    -3.864461130     0.654042220 
H20 H    -1.948113630    -3.385057990     0.769215060 
H21 H    -1.679754440    -3.350113120     0.706830000 
H22 H    -2.016204940    -3.842040360     0.801156890 
H23 H    -2.287330880    -3.873666980     0.864297330 
H24 H    -2.701328460    -3.392757120     0.977707880 
H25 H    -2.432600640    -3.363963340     0.915243400 
H26 H    -2.779937780    -3.857148380     1.012293650 
H27 H    -3.052748470    -3.878943040     1.075831800 
H28 H    -3.456354390    -3.401503320     1.186546720 
H29 H    -3.192835220    -3.375880920     1.125591610 
H30 H    -3.654341520    -3.759165790     1.253784490 
H31 H    -4.242933960    -4.037519330     1.410640470 
H32 H    -4.821380520    -4.338770170     1.568168900 
H33 H    -5.494159200    -4.618893240     1.743501370 
H34 H    -5.287796950    -4.312691230     1.664281300 
H35 H    -4.610093700    -4.029112370     1.487506140 

#END
data_-186.539_gel25_14_17157 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 38.384
_cell_length_b 4.4823
_cell_length_c 16.0338
_cell_angle_alpha 90.0
_cell_angle_beta 127.5322
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.216192440     1.290680980     1.345872530 
C2 C     0.178905370     1.476382540     1.254115330 
C3 C     0.137402410     1.293740790     1.176286060 
C4 C     0.099880310     1.477488050     1.084243850 
C5 C     0.058386240     1.294917500     1.006465820 
C6 C     0.020840120     1.479238120     0.914679850 
C7 C    -0.020673620     1.296990740     0.836795940 
C8 C    -0.058260920     1.482093130     0.745408810 
C9 C    -0.099772470     1.300114620     0.667294640 
C10 C    -0.137416470     1.486197450     0.576430160 
C11 C    -0.178863760     1.304201570     0.497921570 
C12 C    -0.216581410     1.491405690     0.407672800 
C13 C    -0.257754460     1.308204820     0.328492630 
C14 C    -0.295080940     1.499914100     0.239209460 
C15 C    -0.338550550     1.189448210     0.080315090 
C16 C    -0.391912070     0.860019270    -0.073383190 
C17 C    -0.432440720     0.711812240    -0.124416530 
C18 C    -0.449241250     0.543270990    -0.213653950 
C19 C    -0.425421660     0.521763420    -0.252735730 
C20 C    -0.385305510     0.666372250    -0.203591230 
C21 C    -0.368354570     0.835637210    -0.114099630 
N1 N    -0.334491720     1.329352430     0.161680610 
N2 N    -0.377375960     1.025057660     0.016125980 
N3 N    -0.443023490     0.343029560    -0.347309250 
O1 O    -0.311111310     1.209632000     0.065361690 
O2 O    -0.421294360     0.327855490    -0.379822010 
O3 O    -0.478498530     0.218944860    -0.388394570 
H1 H     0.245365830     1.426499550     1.400234780 
H2 H     0.206236810     1.189831380     1.390567530 
H3 H     0.225726990     1.109521080     1.317753850 
H4 H     0.190046270     1.580183070     1.212166070 
H5 H     0.170760550     1.660426650     1.284549990 
H6 H     0.126239250     1.189574670     1.218212020 
H7 H     0.145514590     1.109558930     1.145726530 
H8 H     0.111062980     1.581615650     1.042367860 
H9 H     0.091803800     1.661613460     1.114887000 
H10 H     0.047252060     1.190251220     1.048371100 
H11 H     0.066421070     1.111213190     0.975598710 
H12 H     0.031981830     1.584135820     0.872826420 
H13 H     0.012807440     1.662803530     0.945605140 
H14 H    -0.031734630     1.191211120     0.878701680 
H15 H    -0.012696940     1.114122370     0.805526860 
H16 H    -0.047175770     1.588415930     0.703639530 
H17 H    -0.066270010     1.664588810     0.776742410 
H18 H    -0.110750500     1.192532180     0.709119160 
H19 H    -0.091832480     1.118637710     0.635496140 
H20 H    -0.126391110     1.594745520     0.534863890 
H21 H    -0.145455220     1.666950010     0.608274590 
H22 H    -0.189775860     1.193919300     0.539482470 
H23 H    -0.170932140     1.125004100     0.465407380 
H24 H    -0.205566660     1.603209980     0.366594480 
H25 H    -0.224735000     1.669430180     0.440176560 
H26 H    -0.269050450     1.194331780     0.368627870 
H27 H    -0.250025380     1.134886520     0.293996350 
H28 H    -0.284320730     1.610113820     0.197750990 
H29 H    -0.304333390     1.673568180     0.270279620 
H30 H    -0.357863170     1.307478140     0.171558940 
H31 H    -0.397808280     1.023639280     0.035813300 
H32 H    -0.450794300     0.729755740    -0.093397300 
H33 H    -0.480307600     0.428320900    -0.253534180 
H34 H    -0.367704040     0.644754190    -0.236143940 
H35 H    -0.337326040     0.949197350    -0.075033850 

#END
data_-183.705_gel25_19_24501 
loop_
_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 8.1656
_cell_length_b 59.975
_cell_length_c 4.4732
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.324453660     0.391407210     1.351509550 
C2 C     0.244703350     0.409982830     1.167848510 
C3 C     0.210495170     0.431056290     1.350516260 
C4 C     0.130872960     0.449752780     1.168792950 
C5 C     0.096739360     0.470821910     1.351385440 
C6 C     0.017676500     0.489531950     1.169052840 
C7 C    -0.016615890     0.510610390     1.351329570 
C8 C    -0.094795650     0.529343540     1.168158590 
C9 C    -0.129550680     0.550419300     1.350193250 
C10 C    -0.206564780     0.569184200     1.165967110 
C11 C    -0.242271830     0.590224460     1.348079260 
C12 C    -0.317893130     0.609030300     1.162642310 
C13 C    -0.355658310     0.629925820     1.346100380 
C14 C    -0.430551030     0.648532610     1.156127000 
C15 C    -0.616094980     0.670221290     1.475770480 
C16 C    -0.763634540     0.697058100     1.811592750 
C17 C    -0.748581410     0.717765950     1.956884670 
C18 C    -0.874032260     0.726014220     2.132272010 
C19 C    -1.016491640     0.713502970     2.163664730 
C20 C    -1.034041550     0.692999090     2.022103250 
C21 C    -0.908522530     0.684674240     1.845995250 
N1 N    -0.470194040     0.668520310     1.327129360 
N2 N    -0.631299310     0.689982320     1.639176120 
N3 N    -1.150006710     0.722139600     2.349699640 
O1 O    -0.722002490     0.655958660     1.463420320 
O2 O    -1.273882870     0.710742170     2.373520660 
O3 O    -1.129897100     0.740283020     2.470808650 
H1 H     0.347689690     0.376587300     1.215701850 
H2 H     0.441580840     0.396876620     1.445099910 
H3 H     0.246000310     0.386436960     1.538327440 
H4 H     0.129619350     0.403916180     1.071249140 
H5 H     0.323789960     0.414247810     0.978183950 
H6 H     0.325601750     0.437134530     1.447479470 
H7 H     0.131256660     0.426807510     1.540325960 
H8 H     0.015810900     0.443664790     1.071866870 
H9 H     0.210177470     0.453983700     0.979038050 
H10 H     0.211733710     0.476885400     1.448858420 
H11 H     0.017103770     0.466610900     1.540735280 
H12 H    -0.097241100     0.483464730     1.071343760 
H13 H     0.097422760     0.493742290     0.979835830 
H14 H     0.098195780     0.516636840     1.449933830 
H15 H    -0.096893450     0.506426450     1.539875880 
H16 H    -0.209416240     0.523305090     1.068999920 
H17 H    -0.014294890     0.533544830     0.979970800 
H18 H    -0.015096970     0.556403620     1.450630940 
H19 H    -0.210789640     0.546250250     1.537399250 
H20 H    -0.320660270     0.563176370     1.064542980 
H21 H    -0.124948580     0.573404970     0.979459130 
H22 H    -0.128470830     0.596174940     1.451266070 
H23 H    -0.324932090     0.586053980     1.533083610 
H24 H    -0.431059270     0.603028740     1.057898200 
H25 H    -0.234616150     0.613316030     0.978764290 
H26 H    -0.243524910     0.636068250     1.452962850 
H27 H    -0.441748830     0.625844240     1.525401550 
H28 H    -0.543727720     0.642661190     1.052977070 
H29 H    -0.346957660     0.653379730     0.976546670 
H30 H    -0.385512460     0.680654570     1.342669740 
H31 H    -0.535896370     0.700644910     1.633749240 
H32 H    -0.637060020     0.727410680     1.931217340 
H33 H    -0.863964450     0.741883700     2.245077930 
H34 H    -1.146417900     0.683735750     2.051460420 
H35 H    -0.920058750     0.668820320     1.734667350 

#END
data_-183.705_gel25_19_11078 
loop_
_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 8.1656
_cell_length_b 4.4732
_cell_length_c 59.975
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.074453310    -0.398491150     0.858592810 
C2 C     0.994703130    -0.582152220     0.840017180 
C3 C     0.960494940    -0.399484360     0.818943720 
C4 C     0.880872860    -0.581207700     0.800247220 
C5 C     0.846739260    -0.398615100     0.779178100 
C6 C     0.767676530    -0.580947720     0.760468050 
C7 C     0.733384140    -0.398670890     0.739389620 
C8 C     0.655204510    -0.581841900     0.720656450 
C9 C     0.620449480    -0.399807120     0.699580700 
C10 C     0.543435500    -0.584033290     0.680815790 
C11 C     0.507728460    -0.401921030     0.659775530 
C12 C     0.432107280    -0.587358010     0.640969690 
C13 C     0.394342110    -0.403899830     0.620074170 
C14 C     0.319449510    -0.593873230     0.601467370 
C15 C     0.133905530    -0.274229810     0.579778700 
C16 C    -0.013634050     0.061592490     0.552941890 
C17 C     0.001419090     0.206884580     0.532234050 
C18 C    -0.124031790     0.382271840     0.523985780 
C19 C    -0.266491210     0.413664320     0.536497020 
C20 C    -0.284041120     0.272102670     0.557000890 
C21 C    -0.158522090     0.095994750     0.565325740 
N1 N     0.279806510    -0.422870790     0.581479680 
N2 N     0.118701210    -0.110824040     0.560017670 
N3 N    -0.400006300     0.599699140     0.527860390 
O1 O     0.027997990    -0.286580190     0.594041320 
O2 O    -0.523882510     0.623519940     0.539257810 
O3 O    -0.379896690     0.720808300     0.509716980 
H1 H     1.097689340    -0.534298930     0.873412710 
H2 H     1.191580460    -0.304900590     0.853123410 
H3 H     0.995999880    -0.211673350     0.863563070 
H4 H     0.879619150    -0.678751790     0.846083820 
H5 H     1.073789800    -0.771816690     0.835752200 
H6 H     1.075601500    -0.302520950     0.812865490 
H7 H     0.881256360    -0.209674750     0.823192510 
H8 H     0.765810830    -0.678133980     0.806335200 
H9 H     0.960177440    -0.770962510     0.796016310 
H10 H     0.961733590    -0.301141920     0.773114630 
H11 H     0.767103600    -0.209265350     0.783389110 
H12 H     0.652758950    -0.678657010     0.766535260 
H13 H     0.847422860    -0.770164640     0.756257710 
H14 H     0.848195780    -0.300066420     0.733363180 
H15 H     0.653106510    -0.210124670     0.743573560 
H16 H     0.540583940    -0.681000770     0.726694890 
H17 H     0.735705330    -0.770029590     0.716455160 
H18 H     0.734903160    -0.299369230     0.693596390 
H19 H     0.539210450    -0.212601210     0.703749760 
H20 H     0.429340040    -0.685457620     0.686823610 
H21 H     0.625051780    -0.770541180     0.676595020 
H22 H     0.621529420    -0.298734030     0.653825070 
H23 H     0.425068130    -0.216916770     0.663946020 
H24 H     0.318941170    -0.692102310     0.646971240 
H25 H     0.515384340    -0.771235930     0.636683950 
H26 H     0.506475480    -0.297037160     0.613931750 
H27 H     0.308251520    -0.224598750     0.624155750 
H28 H     0.206272860    -0.697023360     0.607338780 
H29 H     0.403042960    -0.773453470     0.596620250 
H30 H     0.364488110    -0.407330210     0.569345430 
H31 H     0.214104170    -0.116250740     0.549355090 
H32 H     0.112940510     0.181217440     0.522589330 
H33 H    -0.113963970     0.495077890     0.508116300 
H34 H    -0.396417510     0.301459650     0.566264220 
H35 H    -0.170058310    -0.015333280     0.581179650 

#END
data_-183.648_gel25_2_11474 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 31.6677
_cell_length_b 4.456
_cell_length_c 30.244
_cell_angle_alpha 78.21
_cell_angle_beta 160.5033
_cell_angle_gamma 112.7769
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.714204850     3.155313490     0.483101360 
C2 C     0.623513980     3.149928420     0.433531360 
C3 C     0.551920410     2.794582370     0.402477620 
C4 C     0.461074060     2.786570540     0.352970390 
C5 C     0.389560590     2.431407910     0.321988870 
C6 C     0.299252900     2.424537450     0.273056530 
C7 C     0.227594870     2.069480870     0.241954730 
C8 C     0.138128410     2.064272900     0.193922470 
C9 C     0.066053830     1.708999290     0.162403120 
C10 C    -0.022306760     1.705924490     0.115556130 
C11 C    -0.095228120     1.349786170     0.083117560 
C12 C    -0.182274320     1.349189620     0.037685260 
C13 C    -0.256995630     0.990366410     0.003132270 
C14 C    -0.342831470     0.996488000    -0.041430040 
C15 C    -0.564630670     0.335303670    -0.223269030 
C16 C    -0.758909860    -0.334263120    -0.367327460 
C17 C    -0.781773780    -0.596577380    -0.349913430 
C18 C    -0.920517530    -0.961920320    -0.474192530 
C19 C    -1.038228770    -1.068043380    -0.617839750 
C20 C    -1.018195090    -0.813493760    -0.637718050 
C21 C    -0.879240670    -0.446859110    -0.513374630 
N1 N    -0.417358150     0.654240730    -0.077458460 
N2 N    -0.615519180     0.028055220    -0.236050530 
N3 N    -1.185658180    -1.455350990    -0.750156450 
O1 O    -0.643233510     0.323964490    -0.330796410 
O2 O    -1.287098000    -1.540836780    -0.875160080 
O3 O    -1.198865160    -1.671443300    -0.727990280 
H1 H     0.764186510     3.412020320     0.504687800 
H2 H     0.811184840     3.147273120     0.589674090 
H3 H     0.637395820     2.908105440     0.393345990 
H4 H     0.529450400     3.166903810     0.328690910 
H5 H     0.702060450     3.405079740     0.523618060 
H6 H     0.645968970     2.777179990     0.507321210 
H7 H     0.473200940     2.539021020     0.312249200 
H8 H     0.367078850     2.804040440     0.248159460 
H9 H     0.539877420     3.042253110     0.443245010 
H10 H     0.483496680     2.413445250     0.426682050 
H11 H     0.310441270     2.175678910     0.231445980 
H12 H     0.205406900     2.442850060     0.168449290 
H13 H     0.378469590     2.680248090     0.363693190 
H14 H     0.321349600     2.050370870     0.346373380 
H15 H     0.147880030     1.813751190     0.150885390 
H16 H     0.044599980     2.084235930     0.089713650 
H17 H     0.218008480     2.319756790     0.285186770 
H18 H     0.159431550     1.687855570     0.266330650 
H19 H    -0.014509400     1.453568210     0.070538250 
H20 H    -0.115261740     1.728618340     0.012017590 
H21 H     0.058499310     1.960707370     0.207758690 
H22 H    -0.002565460     1.325292100     0.186219370 
H23 H    -0.177000680     1.095169510    -0.009923260 
H24 H    -0.274185040     1.376289040    -0.064746710 
H25 H    -0.100146940     1.602574650     0.131299240 
H26 H    -0.166366270     0.959109580     0.104541480 
H27 H    -0.341794880     0.737558400    -0.092658940 
H28 H    -0.435021760     1.021117110    -0.143898750 
H29 H    -0.261429540     1.242290610     0.052545060 
H30 H    -0.355842190     0.652933980     0.008597730 
H31 H    -0.540744040     0.068895060    -0.139454480 
H32 H    -0.689356750    -0.511448310    -0.237483150 
H33 H    -0.939495430    -1.166014090    -0.462323300 
H34 H    -1.112149930    -0.905702700    -0.750957940 
H35 H    -0.861741830    -0.245947050    -0.526711120 

#END
data_-183.573_gel25_2_21939 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 10.5761
_cell_length_b 4.456
_cell_length_c 36.2608
_cell_angle_alpha 120.3891
_cell_angle_beta 56.463
_cell_angle_gamma 125.0894
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.252039000     1.155264470     0.731097930 
C2 C     0.243572730     1.149885250     0.689982530 
C3 C     0.253064420     0.794538640     0.649439340 
C4 C     0.244879280     0.786532610     0.608105640 
C5 C     0.254435320     0.431369410     0.567570320 
C6 C     0.246861280     0.424504730     0.526200390 
C7 C     0.256321270     0.069447600     0.485640810 
C8 C     0.249706120     0.064245340     0.444212040 
C9 C     0.258747560    -0.291028790     0.403653450 
C10 C     0.253397050    -0.294097950     0.362145280 
C11 C     0.261446800    -0.650236710     0.321659170 
C12 C     0.257611230    -0.650827700     0.280050700 
C13 C     0.263232160    -1.009651230     0.239879050 
C14 C     0.259925990    -1.003524080     0.198611040 
C15 C     0.118056410    -1.664699760     0.158647450 
C16 C     0.024229000    -2.334260970     0.108422170 
C17 C     0.081925880    -2.596578850     0.068140700 
C18 C    -0.027883480    -2.961915180     0.053674670 
C19 C    -0.197466450    -3.068027870     0.079612800 
C20 C    -0.257261520    -2.813474510     0.119528270 
C21 C    -0.147534220    -2.446846480     0.134140670 
N1 N     0.262400810    -1.345771370     0.160109770 
N2 N     0.143387220    -1.971949820     0.120537110 
N3 N    -0.314665020    -3.455328430     0.064498630 
O1 O    -0.018396450    -1.676030600     0.187574380 
O2 O    -0.463232360    -3.540805150     0.088064390 
O3 O    -0.257121580    -3.671424330     0.029122400 
H1 H     0.245225800     1.411971820     0.759495700 
H2 H     0.368212390     1.147214890     0.721500860 
H3 H     0.149347170     0.908060570     0.744041760 
H4 H     0.127947490     1.166869780     0.700763770 
H5 H     0.345189790     1.405032460     0.678444860 
H6 H     0.368711010     0.777127100     0.638639920 
H7 H     0.151336940     0.538981410     0.660945730 
H8 H     0.129244690     0.804011650     0.618925730 
H9 H     0.346615300     1.042211050     0.596636920 
H10 H     0.369893580     0.413397610     0.556808840 
H11 H     0.152478690     0.175644570     0.578991350 
H12 H     0.131484800     0.442826480     0.536966020 
H13 H     0.348908080     0.680211210     0.514782950 
H14 H     0.371411900     0.050328460     0.474972480 
H15 H     0.153907190    -0.186277880     0.496992800 
H16 H     0.134808830     0.084217510     0.454896840 
H17 H     0.352344930     0.319725010     0.432830290 
H18 H     0.373233070    -0.312181630     0.393099200 
H19 H     0.155590700    -0.546455590     0.414952640 
H20 H     0.139266740    -0.271394980     0.372733300 
H21 H     0.356986490    -0.039319380     0.350751230 
H22 H     0.374996070    -0.674739880     0.311215530 
H23 H     0.157147200    -0.904848970     0.332925040 
H24 H     0.144649640    -0.623719210     0.290576450 
H25 H     0.362702420    -0.397447140     0.268566430 
H26 H     0.375429650    -1.040917090     0.229094670 
H27 H     0.156458000    -1.262454570     0.250868820 
H28 H     0.147170570    -0.978885920     0.208893930 
H29 H     0.366465010    -0.757726020     0.186040110 
H30 H     0.372998170    -1.347084880     0.135567510 
H31 H     0.261804490    -1.931117210     0.098714410 
H32 H     0.214369180    -2.511457870     0.048125800 
H33 H     0.014836680    -3.166011630     0.022824840 
H34 H    -0.389786120    -2.905675360     0.138814910 
H35 H    -0.191709790    -2.245931640     0.164978690 

#END
data_-183.387_gel25_14_27024 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.0249
_cell_length_b 38.7149
_cell_length_c 16.4465
_cell_angle_alpha 90.0
_cell_angle_beta 44.5061
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     2.051987930     0.842221280     0.672309510 
C2 C     1.629108530     0.848625470     0.779341980 
C3 C     1.537931010     0.886407010     0.818478910 
C4 C     1.115546870     0.893100660     0.925426610 
C5 C     1.024400340     0.930872720     0.964518080 
C6 C     0.601702720     0.937545510     1.071217690 
C7 C     0.510062880     0.975301860     1.110463720 
C8 C     0.086962170     0.981953070     1.216759920 
C9 C    -0.005180290     1.019680210     1.256317640 
C10 C    -0.428780490     1.026308250     1.362077470 
C11 C    -0.521112290     1.063983840     1.402150010 
C12 C    -0.945297680     1.070591500     1.507268640 
C13 C    -1.036236390     1.108165570     1.548182460 
C14 C    -1.461802130     1.114210650     1.653019710 
C15 C    -1.540167350     1.160514770     1.770781180 
C16 C    -1.634696110     1.214679410     1.872738980 
C17 C    -1.721769130     1.250039450     1.885096290 
C18 C    -1.740760090     1.270793720     1.957472390 
C19 C    -1.672280960     1.256192910     2.018451150 
C20 C    -1.585808400     1.221310430     2.007580820 
C21 C    -1.566575250     1.200413620     1.935104260 
N1 N    -1.555204640     1.149753820     1.694885180 
N2 N    -1.621232630     1.195631520     1.797950520 
N3 N    -1.691495880     1.278068690     2.095286400 
O1 O    -1.466724360     1.141182620     1.811018520 
O2 O    -1.629371170     1.264506000     2.147748140 
O3 O    -1.768614740     1.308698400     2.102562330 
H1 H     2.108969050     0.815082070     0.646185700 
H2 H     2.155541670     0.857643520     0.598581870 
H3 H     2.220454320     0.849235690     0.689015640 
H4 H     1.530812200     0.832314510     0.851030890 
H5 H     1.466270940     0.840585010     0.761248550 
H6 H     1.636441310     0.902759370     0.746753920 
H7 H     1.700617270     0.894474740     0.836679880 
H8 H     1.017207230     0.876740510     0.997100940 
H9 H     0.953151000     0.885017360     0.907144080 
H10 H     1.123452790     0.947244550     0.892773140 
H11 H     1.185989140     0.938942990     0.983093150 
H12 H     0.502532010     0.921152790     1.142936450 
H13 H     0.440315620     0.929486370     1.052556520 
H14 H     0.610410960     0.991713010     1.038625080 
H15 H     0.670197260     0.983332080     1.129586290 
H16 H    -0.013620460     0.965489250     1.288524160 
H17 H    -0.072889610     0.973973940     1.197488190 
H18 H     0.097028820     1.036174880     1.184399580 
H19 H     0.152935080     1.027610200     1.276228060 
H20 H    -0.531370770     1.009717640     1.433847730 
H21 H    -0.586581650     1.018497630     1.341946300 
H22 H    -0.416513870     1.080635970     1.330240570 
H23 H    -0.365921580     1.071721730     1.423207330 
H24 H    -1.050297180     1.053772820     1.578875130 
H25 H    -1.100325280     1.063083420     1.485910470 
H26 H    -0.931590560     1.125291100     1.477228600 
H27 H    -0.889467670     1.115517940     1.572230210 
H28 H    -1.566810480     1.097663920     1.724686770 
H29 H    -1.618931340     1.107686760     1.632010100 
H30 H    -1.616873950     1.166490260     1.663412020 
H31 H    -1.678211180     1.209249130     1.759560460 
H32 H    -1.774713240     1.261212740     1.837208910 
H33 H    -1.807180120     1.297977660     1.967677850 
H34 H    -1.534331260     1.210845970     2.056276590 
H35 H    -1.500002960     1.173334810     1.925661890 

#END
data_-183.019_gel25_2_11214 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 4.5653
_cell_length_b 10.2857
_cell_length_c 38.189
_cell_angle_alpha 125.5761
_cell_angle_beta 122.0487
_cell_angle_gamma 54.6491
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.069804470     0.114756610     0.799574860 
C2 C     0.077283950     0.257126010     0.837988600 
C3 C    -0.077760680     0.359171120     0.877833790 
C4 C     0.067957800     0.501803580     0.916470110 
C5 C    -0.086930190     0.603763960     0.956308420 
C6 C     0.060167960     0.745919480     0.994986280 
C7 C    -0.094573390     0.848067730     1.034844850 
C8 C     0.054584350     0.989474270     1.073590320 
C9 C    -0.100516520     1.092057500     1.113440230 
C10 C     0.051312210     1.232478840     1.152276830 
C11 C    -0.105212680     1.335845700     1.192042010 
C12 C     0.049767580     1.475099460     1.230992990 
C13 C    -0.111259420     1.579909580     1.270424800 
C14 C     0.048539910     1.717855810     1.309036870 
C15 C    -0.436844670     1.964039280     1.346575270 
C16 C    -0.871879280     2.191437700     1.394778870 
C17 C    -0.927237460     2.245888900     1.434959980 
C18 C    -1.236594730     2.390963440     1.447903170 
C19 C    -1.494592380     2.483252010     1.420520950 
C20 C    -1.445494940     2.431820970     1.380674760 
C21 C    -1.135589060     2.286429910     1.367586690 
N1 N    -0.105489230     1.821530200     1.346760810 
N2 N    -0.552610030     2.043781990     1.384249680 
N3 N    -1.823695640     2.637175490     1.434018050 
O1 O    -0.609865540     2.016181620     1.316648720 
O2 O    -2.046329970     2.715701670     1.409205290 
O3 O    -1.857068640     2.678387340     1.469384410 
H1 H     0.045582240     0.043885750     0.771626990 
H2 H     0.005254540     0.020568780     0.811035660 
H3 H    -0.376131300     0.169604780     0.786418340 
H4 H     0.005812690     0.347366790     0.825387810 
H5 H     0.384849430     0.199300530     0.849767580 
H6 H    -0.006587040     0.268943070     0.890454020 
H7 H    -0.385611480     0.417194530     0.866083720 
H8 H    -0.003229870     0.591955270     0.903830430 
H9 H     0.375776170     0.443655250     0.928184470 
H10 H    -0.016465710     0.513584530     0.968891700 
H11 H    -0.394696490     0.662301880     0.944634410 
H12 H    -0.009972830     0.836016630     0.982399210 
H13 H     0.367940200     0.687271900     1.006658880 
H14 H    -0.025612370     0.757918240     1.047338320 
H15 H    -0.402260470     0.907321790     1.023226060 
H16 H    -0.013613930     1.079409050     1.061081550 
H17 H     0.362256850     0.930061760     1.085242820 
H18 H    -0.034009570     1.002076800     1.125823330 
H19 H    -0.408035790     1.152298170     1.101854120 
H20 H    -0.013821700     1.322052740     1.139862400 
H21 H     0.358791610     1.172045690     1.163963880 
H22 H    -0.042432760     1.246329040     1.204317100 
H23 H    -0.412343100     1.397467950     1.180459620 
H24 H    -0.010804040     1.563860010     1.218641270 
H25 H     0.356954200     1.413268010     1.242802350 
H26 H    -0.053661570     1.492583230     1.283022110 
H27 H    -0.416738580     1.645188660     1.259041550 
H28 H    -0.013201260     1.807048420     1.296928510 
H29 H     0.353746260     1.657582420     1.321930230 
H30 H     0.029674260     1.782255270     1.372093090 
H31 H    -0.387639030     1.989570780     1.407002160 
H32 H    -0.724686280     2.173146950     1.456107520 
H33 H    -1.282377490     2.434068070     1.478660120 
H34 H    -1.651542110     2.506628540     1.360240870 
H35 H    -1.093128460     2.244754520     1.336824960 

#END
data_-182.954_gel25_2_7793 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 12.6573
_cell_length_b 60.8728
_cell_length_c 4.5048
_cell_angle_alpha 34.9439
_cell_angle_beta 42.5325
_cell_angle_gamma 66.9389
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.420294340     0.229666760    -3.274901710 
C2 C     0.411020450     0.190593190    -2.994334290 
C3 C     0.353422130     0.148785620    -2.218051820 
C4 C     0.343521290     0.109477000    -1.931584380 
C5 C     0.285868890     0.067677410    -1.155354910 
C6 C     0.275356210     0.028333720    -0.867822380 
C7 C     0.217809730    -0.013486460    -0.091893180 
C8 C     0.206325720    -0.052888160     0.197484800 
C9 C     0.149233390    -0.094702220     0.972159400 
C10 C     0.136462710    -0.134182640     1.264058450 
C11 C     0.080449400    -0.175918360     2.035676290 
C12 C     0.066128820    -0.215498690     2.330729690 
C13 C     0.012773430    -0.256916890     3.094551260 
C14 C    -0.001446760    -0.296124590     3.380653390 
C15 C     0.086871250    -0.337440840     3.984078980 
C16 C     0.115827020    -0.389411160     4.848060480 
C17 C     0.011602830    -0.430987190     5.681519250 
C18 C     0.099185130    -0.446033520     5.844656740 
C19 C     0.293134180    -0.419378390     5.169744800 
C20 C     0.398928310    -0.378181880     4.341040830 
C21 C     0.311608490    -0.362983740     4.174916580 
N1 N    -0.049169920    -0.335757590     4.100101330 
N2 N     0.016421840    -0.376787370     4.739981530 
N3 N     0.386967640    -0.435105020     5.338195120 
O1 O     0.252530230    -0.307688130     3.289326470 
O2 O     0.557864320    -0.410887270     4.731382520 
O3 O     0.288853490    -0.471612070     6.077326330 
H1 H     0.461456710     0.259019370    -3.828938830 
H2 H     0.284537550     0.218504860    -2.772755530 
H3 H     0.521681940     0.241618960    -3.435800950 
H4 H     0.547413130     0.202950040    -3.514368210 
H5 H     0.312115060     0.180066240    -2.857617000 
H6 H     0.216962700     0.136407450    -1.697275300 
H7 H     0.452404660     0.159281120    -2.354428080 
H8 H     0.479981920     0.121875230    -2.452554430 
H9 H     0.244555800     0.099018270    -1.795606840 
H10 H     0.149593070     0.055333780    -0.634845740 
H11 H     0.385057720     0.078094010    -1.291721060 
H12 H     0.411570160     0.040682910    -1.388500780 
H13 H     0.176065960     0.017918870    -0.731133240 
H14 H     0.081896520    -0.025744940     0.428019270 
H15 H     0.317482760    -0.003127950    -0.229405060 
H16 H     0.342097690    -0.040609980    -0.322908800 
H17 H     0.106366410    -0.063280880     0.336337050 
H18 H     0.013887760    -0.106859150     1.491560600 
H19 H     0.249743450    -0.084379000     0.831975410 
H20 H     0.271549080    -0.121986310     0.743768260 
H21 H     0.035370640    -0.144609010     1.407318430 
H22 H    -0.054064040    -0.187982700     2.555027980 
H23 H     0.182297350    -0.165600770     1.890585260 
H24 H     0.200228330    -0.203343810     1.809662250 
H25 H    -0.036807870    -0.226048110     2.481837950 
H26 H    -0.120918110    -0.269340690     3.619931020 
H27 H     0.117431060    -0.246805390     2.940289050 
H28 H     0.132111900    -0.284225570     2.865201920 
H29 H    -0.107113760    -0.307798080     3.554480760 
H30 H    -0.184779900    -0.361006600     4.684376450 
H31 H    -0.123363340    -0.399218200     5.280082600 
H32 H    -0.139579700    -0.451554420     6.204031390 
H33 H     0.020757500    -0.477877380     6.481622910 
H34 H     0.549303290    -0.358367320     3.832426110 
H35 H     0.391411880    -0.331153770     3.536716470 

#END
data_-182.034_gel25_2_19116 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 8.2905
_cell_length_b 84.0904
_cell_length_c 113.1314
_cell_angle_alpha 16.4806
_cell_angle_beta 42.4243
_cell_angle_gamma 26.0109
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C   -13.156615520     3.586235300    -0.935932630 
C2 C   -12.147270010     3.411236480    -0.867804900 
C3 C    -8.522149320     2.570187680    -0.467437340 
C4 C    -7.487632530     2.389166050    -0.396408800 
C5 C    -3.863966750     1.548450070     0.003796630 
C6 C    -2.836150420     1.369002490     0.074024820 
C7 C     0.787161220     0.528450040     0.474137360 
C8 C     1.805466370     0.351223230     0.543232940 
C9 C     5.429737150    -0.489447350     0.943404160 
C10 C     6.435983230    -0.663864160     1.011064410 
C11 C    10.063457540    -1.505180660     1.411589640 
C12 C    11.055955130    -1.676397460     1.477610860 
C13 C    14.692221050    -2.519790810     1.879313300 
C14 C    15.627427570    -2.677357430     1.938690310 
C15 C    21.284724400    -3.986505490     2.572385240 
C16 C    27.321904660    -5.386647870     3.246743210 
C17 C    30.321664650    -6.084960760     3.576169620 
C18 C    33.218357850    -6.755354970     3.903400660 
C19 C    33.132239370    -6.731316510     3.903192830 
C20 C    30.195796810    -6.047654850     3.580895270 
C21 C    27.285878470    -5.374175220     3.252194300 
N1 N    19.095790280    -3.480595790     2.321150380 
N2 N    24.517957520    -4.738043850     2.929295620 
N3 N    36.196604170    -7.440559950     4.249473490 
O1 O    20.472346470    -3.794870890     2.490088380 
O2 O    36.045379280    -7.401968640     4.240944540 
O3 O    38.735254490    -8.031737570     4.527781250 
H1 H   -15.754099740     4.190091590    -1.223718620 
H2 H   -12.692414400     3.452292180    -0.873451360 
H3 H   -11.782361230     3.246284970    -0.760660890 
H4 H   -12.705371440     3.566475920    -0.940349610 
H5 H   -13.615799350     3.772648970    -1.053122240 
H6 H    -7.960406270     2.414057600    -0.394457150 
H7 H    -7.049990070     2.207951590    -0.281724210 
H8 H    -8.050353280     2.545500360    -0.469481160 
H9 H    -8.961580100     2.751779990    -0.582292750 
H10 H    -3.299247490     1.391555000     0.077175390 
H11 H    -2.388867570     1.185701210     0.189725360 
H12 H    -3.403447900     1.526515360     0.000340220 
H13 H    -4.311063080     1.731670520    -0.111861810 
H14 H     1.357633080     0.370040330     0.548313630 
H15 H     2.263224730     0.165724540     0.660021710 
H16 H     1.228549460     0.511169270     0.468298930 
H17 H     0.332280140     0.713211480     0.357702570 
H18 H     6.011694520    -0.650785250     1.019091780 
H19 H     6.903721430    -0.851326820     1.128841220 
H20 H     5.842227760    -0.499721070     0.933994950 
H21 H     4.969737120    -0.303888140     0.826532650 
H22 H    10.666274810    -1.671704740     1.489911830 
H23 H    11.530458220    -1.864893900     1.595929880 
H24 H    10.432688730    -1.505047050     1.396922320 
H25 H     9.604523130    -1.320438640     1.295041660 
H26 H    15.351427700    -2.699490410     1.964041750 
H27 H    16.148635740    -2.875575280     2.061563610 
H28 H    15.028642820    -2.511787430     1.860770260 
H29 H    14.260518520    -2.341111780     1.765443850 
H30 H    19.858486800    -3.660153670     2.399422820 
H31 H    24.914078850    -4.832604580     2.966480880 
H32 H    30.366414050    -6.098513150     3.573842200 
H33 H    35.537316950    -7.295162060     4.158183470 
H34 H    30.220966800    -6.050345400     3.590979870 
H35 H    24.988666460    -4.839393040     2.999908080 

#END
data_-181.873_gel25_2_20665 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.5512
_cell_length_b 38.1156
_cell_length_c 4.9315
_cell_angle_alpha 54.8318
_cell_angle_beta 124.7967
_cell_angle_gamma 122.6118
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.722765970     0.286179720     1.075429610 
C2 C     0.801158400     0.332225790     0.820104600 
C3 C     0.716699650     0.367438290     0.670422020 
C4 C     0.794315460     0.413640290     0.414971480 
C5 C     0.709928900     0.448844500     0.265460250 
C6 C     0.788170840     0.495075390     0.011101600 
C7 C     0.703877540     0.530315630    -0.138800610 
C8 C     0.783046230     0.576590760    -0.391435830 
C9 C     0.698633300     0.611852170    -0.542316890 
C10 C     0.779000220     0.658186100    -0.792679540 
C11 C     0.694002590     0.693410870    -0.945419440 
C12 C     0.775779350     0.739819000    -1.193076480 
C13 C     0.688815840     0.774787440    -1.349489250 
C14 C     0.773059800     0.820955390    -1.595028570 
C15 C     0.539366030     0.857731770    -2.059385440 
C16 C     0.323999670     0.902480840    -2.463958800 
C17 C     0.284158230     0.936587620    -2.510135980 
C18 C     0.138709790     0.950549200    -2.799712100 
C19 C     0.031340010     0.930326510    -3.046955470 
C20 C     0.068215460     0.896565750    -3.006693570 
C21 C     0.213970980     0.882480450    -2.716695130 
N1 N     0.690363070     0.854706270    -1.752318060 
N2 N     0.473067590     0.890427890    -2.164545290 
N3 N    -0.123322510     0.944934040    -3.354592110 
O1 O     0.471428860     0.834425950    -2.224560100 
O2 O    -0.215575220     0.926475750    -3.567624010 
O3 O    -0.151406180     0.974797380    -3.380773210 
H1 H     0.785542670     0.261727660     1.178562840 
H2 H     0.742695550     0.288888700     1.305138240 
H3 H     0.578286490     0.272293150     0.940493050 
H4 H     0.783058880     0.328396250     0.597022550 
H5 H     0.946503310     0.344828000     0.959147280 
H6 H     0.734637760     0.371275600     0.893523410 
H7 H     0.571221760     0.354867600     0.530999360 
H8 H     0.776368340     0.409780990     0.192006500 
H9 H     0.939775530     0.426171740     0.554610530 
H10 H     0.727524360     0.452637830     0.488413420 
H11 H     0.564532570     0.436379460     0.125017680 
H12 H     0.770732920     0.491281010    -0.211686870 
H13 H     0.933555180     0.507529970     0.151787800 
H14 H     0.720741520     0.534000570     0.083981600 
H15 H     0.558598800     0.517957630    -0.280754380 
H16 H     0.766553510     0.572896630    -0.613794860 
H17 H     0.928278760     0.588960490    -0.249063300 
H18 H     0.714303360     0.615398480    -0.320016620 
H19 H     0.553567440     0.599609890    -0.686434870 
H20 H     0.763997370     0.654618560    -1.014179410 
H21 H     0.923970120     0.670488180    -0.647941550 
H22 H     0.707861030     0.696810560    -0.724208220 
H23 H     0.549334360     0.681302560    -1.092651730 
H24 H     0.762991800     0.736356090    -1.412819780 
H25 H     0.920339390     0.752085260    -1.044958670 
H26 H     0.700153640     0.778481210    -1.132395690 
H27 H     0.545432550     0.763196730    -1.504641720 
H28 H     0.759613770     0.817684700    -1.815247220 
H29 H     0.916305780     0.834135960    -1.448336800 
H30 H     0.742721000     0.874542630    -1.622967070 
H31 H     0.539932550     0.907810420    -2.007592110 
H32 H     0.368577330     0.952170030    -2.316026330 
H33 H     0.106652820     0.976685490    -2.838120920 
H34 H    -0.018054430     0.881614680    -3.203989430 
H35 H     0.244515500     0.856372300    -2.681371330 

#END
data_-181.462_gel25_2_7308 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 19.1376
_cell_length_b 8.9888
_cell_length_c 112.415
_cell_angle_alpha 14.1367
_cell_angle_beta 13.6768
_cell_angle_gamma 16.8662
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.627713610    -0.922793540     0.737284230 
C2 C     1.325157470    -0.964583000     0.784993350 
C3 C     1.050933180    -0.732068350     0.820606150 
C4 C     0.747054620    -0.771241410     0.868409470 
C5 C     0.472914730    -0.538561410     0.903991470 
C6 C     0.169057460    -0.575847980     0.951614720 
C7 C    -0.105314770    -0.343634110     0.987261210 
C8 C    -0.409147680    -0.377887890     1.034602360 
C9 C    -0.683730630    -0.147293320     1.070405410 
C10 C    -0.987542040    -0.177513860     1.117375680 
C11 C    -1.262101160     0.049459930     1.153469100 
C12 C    -1.565921230     0.024113670     1.199999690 
C13 C    -1.839405230     0.242574730     1.236648490 
C14 C    -2.140746500     0.215685420     1.282695480 
C15 C    -2.480177760    -0.007827500     1.371700020 
C16 C    -2.867647030    -0.028869510     1.453290020 
C17 C    -3.117687000     0.351474060     1.471357970 
C18 C    -3.267034670     0.098894630     1.524334510 
C19 C    -3.166450440    -0.540886140     1.559865840 
C20 C    -2.919881560    -0.925630280     1.542896900 
C21 C    -2.769570160    -0.674094370     1.489810230 
N1 N    -2.404505670     0.411989590     1.318958720 
N2 N    -2.730158730     0.263821270     1.399235990 
N3 N    -3.323596870    -0.811878540     1.616089280 
O1 O    -2.343874080    -0.562927150     1.392535490 
O2 O    -3.229679890    -1.376442570     1.646403560 
O3 O    -3.540053070    -0.457362410     1.629509410 
H1 H     1.819377370    -1.090791170     0.712505570 
H2 H     1.621408610    -0.436603320     0.703032710 
H3 H     1.676136510    -1.206634860     0.759393060 
H4 H     1.339978850    -1.453304290     0.817869320 
H5 H     1.286022270    -0.689415180     0.761877730 
H6 H     1.036009140    -0.243019160     0.787736080 
H7 H     1.089798530    -1.007469780     0.843792610 
H8 H     0.762132300    -1.260274250     0.901253420 
H9 H     0.708462100    -0.495864680     0.845180520 
H10 H     0.458186870    -0.049968540     0.871145180 
H11 H     0.511043750    -0.814841610     0.927356040 
H12 H     0.183845330    -1.064298670     0.984429750 
H13 H     0.131004170    -0.299180920     0.928211440 
H14 H    -0.119518970     0.144103050     0.954439920 
H15 H    -0.067934370    -0.621835250     1.010875940 
H16 H    -0.394754480    -0.865301910     1.067342880 
H17 H    -0.446611920    -0.098617680     1.010930470 
H18 H    -0.697351440     0.339108800     1.037665870 
H19 H    -0.647148120    -0.428770540     1.094366030 
H20 H    -0.973547810    -0.663311890     1.149962800 
H21 H    -1.024551320     0.106112130     1.093343450 
H22 H    -1.275288850     0.533897290     1.120924750 
H23 H    -1.226413230    -0.237248410     1.177914620 
H24 H    -1.551926990    -0.459341210     1.232263960 
H25 H    -1.602713140     0.314769600     1.175471070 
H26 H    -1.855517600     0.725155410     1.204902750 
H27 H    -1.807135600    -0.055534750     1.262365540 
H28 H    -2.128299980    -0.265560140     1.315111360 
H29 H    -2.184321720     0.516437590     1.258689290 
H30 H    -2.522501080     0.867631820     1.303121160 
H31 H    -2.825932190     0.728655840     1.378007550 
H32 H    -3.194575860     0.849915250     1.443374900 
H33 H    -3.459192700     0.385894130     1.538692610 
H34 H    -2.848026180    -1.420546550     1.571607060 
H35 H    -2.578155240    -0.965345580     1.475981190 

#END
data_-181.196_gel25_14_8676 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 29.4716
_cell_length_b 4.5492
_cell_length_c 16.2949
_cell_angle_alpha 90.0
_cell_angle_beta 90.7004
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.718733850     1.250005590     0.455575990 
C2 C     0.682567050     1.060446450     0.496425880 
C3 C     0.638948400     1.229682600     0.514680960 
C4 C     0.602524140     1.041969000     0.555473290 
C5 C     0.558914180     1.211133360     0.573690760 
C6 C     0.522461740     1.022814950     0.614203310 
C7 C     0.478835760     1.191664380     0.632500740 
C8 C     0.442334650     1.002511710     0.672571710 
C9 C     0.398718790     1.171124170     0.691100760 
C10 C     0.362150660     0.980920290     0.730588920 
C11 C     0.318613390     1.149625280     0.749593270 
C12 C     0.281958770     0.958212970     0.788385230 
C13 C     0.238723060     1.128308940     0.808413970 
C14 C     0.202493210     0.932536250     0.846829560 
C15 C     0.157947150     1.235936960     0.940987850 
C16 C     0.102570720     1.552770190     1.016366250 
C17 C     0.059549850     1.685500620     1.009907710 
C18 C     0.042702990     1.853727520     1.073235580 
C19 C     0.068988830     1.890522110     1.143999610 
C20 C     0.111592130     1.761356120     1.151720610 
C21 C     0.128598230     1.592458320     1.088354510 
N1 N     0.161186260     1.090831800     0.867750060 
N2 N     0.116967700     1.386899370     0.949648570 
N3 N     0.051350910     2.069016030     1.211390990 
O1 O     0.187775160     1.230630760     0.993335310 
O2 O     0.075280890     2.097846190     1.272897060 
O3 O     0.013642490     2.179232750     1.202262630 
H1 H     0.749455590     1.123770520     0.443147430 
H2 H     0.706248920     1.339419510     0.397184950 
H3 H     0.728359710     1.435922550     0.494689550 
H4 H     0.696268350     0.968367510     0.553762120 
H5 H     0.674386420     0.872075170     0.456958640 
H6 H     0.625221350     1.322113470     0.457334090 
H7 H     0.647096400     1.418188520     0.554225190 
H8 H     0.616270480     0.949579380     0.612797370 
H9 H     0.594411700     0.853525660     0.515895110 
H10 H     0.545215080     1.304072210     0.516399520 
H11 H     0.566990780     1.399168710     0.613435740 
H12 H     0.536169180     0.929645980     0.671455840 
H13 H     0.514384960     0.834910550     0.574402880 
H14 H     0.465206950     1.285732680     0.575299480 
H15 H     0.486866430     1.378896440     0.672568560 
H16 H     0.455989580     0.907904630     0.729676450 
H17 H     0.434265090     0.815623720     0.632393020 
H18 H     0.385167980     1.267014190     0.634077260 
H19 H     0.406733610     1.357031120     0.731650720 
H20 H     0.375752210     0.884072680     0.787431470 
H21 H     0.354024100     0.795674460     0.689852730 
H22 H     0.305120730     1.248232530     0.692895880 
H23 H     0.326653630     1.333368250     0.790854760 
H24 H     0.295559430     0.858100820     0.844761480 
H25 H     0.273673500     0.775521370     0.746820810 
H26 H     0.224831600     1.230433380     0.752562910 
H27 H     0.246639070     1.306401590     0.851397300 
H28 H     0.215820460     0.833927410     0.903218090 
H29 H     0.193040300     0.753795480     0.805136090 
H30 H     0.135820290     1.100287180     0.825932440 
H31 H     0.094633760     1.376475440     0.902378460 
H32 H     0.039282460     1.655696050     0.954503710 
H33 H     0.009736300     1.956880240     1.069022180 
H34 H     0.131069660     1.794600580     1.207573280 
H35 H     0.161535570     1.490749080     1.093304930 

#END
data_-180.917_gel25_15_69245 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 59.4341
_cell_length_b 4.4593
_cell_length_c 17.234
_cell_angle_alpha 90.0
_cell_angle_beta 100.5582
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.136746880     0.531910510     0.131897020 
C2 C     0.155782780     0.722347630     0.179787160 
C3 C     0.176901540     0.538956030     0.215734240 
C4 C     0.196058360     0.727401860     0.263696670 
C5 C     0.217173150     0.544075220     0.299603900 
C6 C     0.236347530     0.733039740     0.347301890 
C7 C     0.257471750     0.550050430     0.383284280 
C8 C     0.276675380     0.739709880     0.430568630 
C9 C     0.297795220     0.557034580     0.466761000 
C10 C     0.317038620     0.747559520     0.513501350 
C11 C     0.338117620     0.564963890     0.550114610 
C12 C     0.357411540     0.756472160     0.596208300 
C13 C     0.378330310     0.572890950     0.633703440 
C14 C     0.397431830     0.768878040     0.679209860 
C15 C     0.418244650     0.471760390     0.789415040 
C16 C     0.444478460     0.151119030     0.886074490 
C17 C     0.465513760    -0.002411830     0.897870680 
C18 C     0.473081370    -0.160732480     0.966628480 
C19 C     0.459549480    -0.166502170     1.024494200 
C20 C     0.438705180    -0.016373480     1.014101900 
C21 C     0.431060670     0.142679080     0.945238640 
N1 N     0.417434310     0.598297410     0.716634450 
N2 N     0.438138840     0.305068780     0.815047730 
N3 N     0.467459240    -0.334332510     1.097550260 
O1 O     0.403162670     0.504576560     0.827897830 
O2 O     0.455167510    -0.335724720     1.147399020 
O3 O     0.485932260    -0.463731510     1.104512860 
H1 H     0.121905130     0.668348860     0.106851810 
H2 H     0.142708980     0.418733830     0.083071920 
H3 H     0.130947230     0.358760530     0.168708140 
H4 H     0.149222940     0.838389740     0.227134300 
H5 H     0.160867230     0.898449610     0.142079840 
H6 H     0.183472690     0.422543460     0.168392850 
H7 H     0.171832730     0.362727720     0.253528190 
H8 H     0.189477340     0.843773280     0.311010460 
H9 H     0.201109030     0.903570410     0.225859180 
H10 H     0.223727720     0.427174830     0.252314270 
H11 H     0.212142170     0.368356720     0.337603650 
H12 H     0.229789930     0.850165320     0.394547830 
H13 H     0.241378080     0.908608630     0.309252440 
H14 H     0.263985390     0.432058450     0.336075100 
H15 H     0.252467140     0.375226040     0.421589440 
H16 H     0.270151320     0.858229920     0.477667630 
H17 H     0.281698120     0.914136540     0.392179430 
H18 H     0.304260610     0.437277860     0.419724950 
H19 H     0.292804050     0.383693520     0.505501050 
H20 H     0.310552560     0.868253610     0.560331150 
H21 H     0.322083220     0.920129850     0.474638310 
H22 H     0.344540230     0.442570400     0.503415050 
H23 H     0.333122700     0.394042560     0.589475110 
H24 H     0.350942300     0.880338850     0.642539020 
H25 H     0.362525340     0.926139350     0.556669980 
H26 H     0.384935430     0.447025640     0.588008520 
H27 H     0.373421780     0.408172030     0.674624230 
H28 H     0.391093040     0.891115460     0.725677980 
H29 H     0.403114810     0.934038570     0.640041690 
H30 H     0.430231850     0.566184510     0.686540340 
H31 H     0.449514380     0.292683290     0.778366950 
H32 H     0.475955680     0.003239710     0.852434710 
H33 H     0.489192460    -0.279624930     0.976387040 
H34 H     0.428643680    -0.025691340     1.060306930 
H35 H     0.414956180     0.260316420     0.936211020 

#END
data_-180.880_gel25_2_8263 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 50.1921
_cell_length_b 122.3579
_cell_length_c 30.0603
_cell_angle_alpha 176.0806
_cell_angle_beta 42.6757
_cell_angle_gamma 141.207
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.321746720     2.055448600     6.629688180 
C2 C     1.114813350     1.119832490     3.055083650 
C3 C     1.274232610     1.689678470     5.133245550 
C4 C     1.069125170     0.761287730     1.585481560 
C5 C     1.228478990     1.330949950     3.662981860 
C6 C     1.022791620     0.400746350     0.108511340 
C7 C     1.181809870     0.968898670     2.180286990 
C8 C     0.975328540     0.036316820    -1.382960530 
C9 C     1.134074050     0.602942420     0.682987090 
C10 C     0.926594850    -0.332579990    -2.891103430 
C11 C     1.085382210     0.233368810    -0.827826600 
C12 C     0.876757650    -0.705484400    -4.414194770 
C13 C     1.036876440    -0.135915970    -2.337453510 
C14 C     0.823971630    -1.090871940    -5.983579870 
C15 C     1.108365430    -0.165615080    -2.608267360 
C16 C     1.406720260     0.842895490     1.075449160 
C17 C     1.532811690     1.326763360     2.843261120 
C18 C     1.690645460     1.825339980     4.664682060 
C19 C     1.723588600     1.843085100     4.729360980 
C20 C     1.600839320     1.369876600     3.000464740 
C21 C     1.442365420     0.868932410     1.170365460 
N1 N     0.972402330    -0.568331590    -4.081478080 
N2 N     1.251224300     0.358227490    -0.695096810 
N3 N     1.891079710     2.371996540     6.661783210 
O1 O     1.102034230    -0.267374140    -2.979231390 
O2 O     1.916756580     2.376422350     6.678015390 
O3 O     1.995887540     2.779828240     8.151802530 
H1 H     1.202246550     1.624349610     5.054141560 
H2 H     1.418407660     2.544364920     8.477540500 
H3 H     1.507151950     2.731480720     9.160357200 
H4 H     1.015875500     0.624757310     1.186067690 
H5 H     0.927294040     0.437137070     0.501300580 
H6 H     1.373523900     2.186170180     7.007552890 
H7 H     1.461870000     2.372674730     7.688082450 
H8 H     0.969883560     0.265053720    -0.287824560 
H9 H     0.881564490     0.078691560    -0.967794910 
H10 H     1.328284790     1.829419550     5.544720770 
H11 H     1.415592210     2.011406660     6.208105810 
H12 H     0.922759500    -0.098549900    -1.776302280 
H13 H     0.835819640    -0.279038710    -2.434065510 
H14 H     1.282766480     1.471864000     4.078943150 
H15 H     1.368048510     1.645198710     4.709600720 
H16 H     0.873844420    -0.468558060    -3.288707660 
H17 H     0.789447150    -0.638370580    -3.906215110 
H18 H     1.236873950     1.113017460     2.608340290 
H19 H     1.318891020     1.272613080     3.187169600 
H20 H     0.822859790    -0.846018010    -4.828933970 
H21 H     0.742451990    -0.999281710    -5.384187390 
H22 H     1.190909300     0.753797470     1.136306430 
H23 H     1.267900340     0.892489720     1.636450010 
H24 H     0.769772730    -1.231058480    -6.397361100 
H25 H     0.695297190    -1.359981300    -6.861264790 
H26 H     1.145763280     0.396050750    -0.330887490 
H27 H     1.213368870     0.495675190     0.022523500 
H28 H     0.718450850    -1.610816340    -7.945947440 
H29 H     0.646280740    -1.730932430    -8.377797650 
H30 H     0.982412930    -0.468399490    -3.716999690 
H31 H     1.242520990     0.395936850    -0.557977090 
H32 H     1.506077270     1.309340770     2.779748490 
H33 H     1.788626060     2.200162570     6.034153980 
H34 H     1.630824640     1.398852060     3.106185380 
H35 H     1.345736770     0.498099760    -0.184512610 

#END
data_-180.492_gel25_2_3628 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 21.2128
_cell_length_b 21.9827
_cell_length_c 9.4666
_cell_angle_alpha 110.0693
_cell_angle_beta 107.8563
_cell_angle_gamma 15.2057
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.134141020     1.644290750     1.082404150 
C2 C     0.227009240     1.495868720     1.101494510 
C3 C     0.401591220     1.292358650     0.967841240 
C4 C     0.495775710     1.142605400     0.985879190 
C5 C     0.670373670     0.939109290     0.852293550 
C6 C     0.765092090     0.788996570     0.870770770 
C7 C     0.939627520     0.585483250     0.737253660 
C8 C     1.035212030     0.434782180     0.756365910 
C9 C     1.209337150     0.231500960     0.622802510 
C10 C     1.306079190     0.080009380     0.642727620 
C11 C     1.479123940    -0.122507330     0.508869060 
C12 C     1.577279450    -0.274975330     0.529737350 
C13 C     1.747445550    -0.475185090     0.394843990 
C14 C     1.844104280    -0.625825400     0.418370520 
C15 C     1.911279250    -0.774578160     0.170148140 
C16 C     2.056546270    -0.992108320    -0.082026190 
C17 C     2.265037590    -1.211974340    -0.181292390 
C18 C     2.249864400    -1.246546930    -0.318671710 
C19 C     2.024243320    -1.059930100    -0.357940220 
C20 C     1.815825170    -0.841161330    -0.261591370 
C21 C     1.830315370    -0.805823500    -0.123720310 
N1 N     2.003778260    -0.815702960     0.290128310 
N2 N     2.088039970    -0.972420780     0.054161300 
N3 N     2.006772040    -1.095273590    -0.503599710 
O1 O     1.696433630    -0.584684840     0.166374400 
O2 O     1.805676770    -0.927663830    -0.535202920 
O3 O     2.194615080    -1.290702240    -0.585420310 
H1 H     0.010255200     1.787967970     1.179395270 
H2 H     0.283388050     1.536184530     1.070537690 
H3 H     0.037711510     1.722876950     0.981364980 
H4 H     0.073809300     1.609221490     1.116550440 
H5 H     0.317386710     1.424220570     1.205370650 
H6 H     0.554936590     1.178868800     0.952608400 
H7 H     0.311247390     1.363904140     0.863816950 
H8 H     0.342380090     1.256173660     1.001129410 
H9 H     0.586014060     1.071210760     1.089935890 
H10 H     0.823526870     0.825802260     0.836822390 
H11 H     0.580024990     1.010455940     0.748265640 
H12 H     0.611952210     0.902315020     0.886380990 
H13 H     0.855531700     0.717605490     0.974778760 
H14 H     1.092368520     0.472597000     0.721284760 
H15 H     0.848959330     0.656854010     0.633311700 
H16 H     0.882481540     0.547723490     0.772671340 
H17 H     1.126238440     0.363130290     0.860191510 
H18 H     1.361522480     0.119142260     0.605971410 
H19 H     1.117949840     0.303170950     0.519099450 
H20 H     1.153907630     0.192480080     0.660167920 
H21 H     1.398280300     0.007635350     0.746150170 
H22 H     1.630648560    -0.234321770     0.490649130 
H23 H     1.386447800    -0.050151880     0.405662280 
H24 H     1.425705750    -0.162872570     0.548969600 
H25 H     1.671563080    -0.348791720     0.632433510 
H26 H     1.899596450    -0.588329050     0.374040090 
H27 H     1.652470980    -0.402097920     0.292832700 
H28 H     1.693798450    -0.515078550     0.436638350 
H29 H     1.943988600    -0.705573140     0.518183640 
H30 H     2.182523390    -0.975078080     0.289220220 
H31 H     2.260772400    -1.120922230     0.069129150 
H32 H     2.440240200    -1.356522020    -0.149778490 
H33 H     2.408554080    -1.414453680    -0.395903730 
H34 H     1.643616570    -0.700206540    -0.295777020 
H35 H     1.670679600    -0.637486680    -0.047684840 

#END
data_-179.889_gel25_2_13160 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 15.6004
_cell_length_b 22.7771
_cell_length_c 19.6236
_cell_angle_alpha 156.7674
_cell_angle_beta 72.6059
_cell_angle_gamma 127.9561
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -1.006110250    -3.476251590    -2.269935110 
C2 C    -0.779689820    -3.156854220    -1.958359530 
C3 C    -0.642708660    -3.039403770    -1.915637260 
C4 C    -0.415818410    -2.719806700    -1.604468210 
C5 C    -0.278869810    -2.602325710    -1.561704000 
C6 C    -0.051818620    -2.281905870    -1.249734820 
C7 C     0.085331030    -2.164161530    -1.206661270 
C8 C     0.312616940    -1.842506700    -0.893515400 
C9 C     0.449911500    -1.724825650    -0.850397210 
C10 C     0.677503590    -1.401560990    -0.535729190 
C11 C     0.814682200    -1.284772510    -0.493291990 
C12 C     1.042652090    -0.959581850    -0.176817600 
C13 C     1.178675750    -0.846364500    -0.137499140 
C14 C     1.406036600    -0.520177720     0.181036100 
C15 C     1.543670840    -0.553822000     0.072243600 
C16 C     1.712457820    -0.519475460     0.010843840 
C17 C     1.845831960    -0.359821550     0.095250600 
C18 C     1.895367420    -0.432995580    -0.006712750 
C19 C     1.811158720    -0.668179610    -0.195225850 
C20 C     1.679044060    -0.828968100    -0.281474880 
C21 C     1.629038710    -0.756205730    -0.179635270 
N1 N     1.538154010    -0.410293460     0.221393640 
N2 N     1.670601070    -0.431079780     0.123693760 
N3 N     1.862840860    -0.747360540    -0.304600450 
O1 O     1.448565180    -0.764776580    -0.086365990 
O2 O     1.786152910    -0.955810320    -0.470661100 
O3 O     1.979887940    -0.600275150    -0.223505540 
H1 H    -1.100241450    -3.554146850    -2.294073910 
H2 H    -1.010816320    -3.423869170    -2.261600000 
H3 H    -1.082751230    -3.698862530    -2.496730850 
H4 H    -0.779697170    -3.213598750    -1.969411690 
H5 H    -0.708420140    -2.940637950    -1.735868880 
H6 H    -0.642707490    -2.982758120    -1.904769930 
H7 H    -0.713846950    -3.255586600    -2.138134830 
H8 H    -0.415922680    -2.776578080    -1.615448780 
H9 H    -0.344862090    -2.503851950    -1.382171620 
H10 H    -0.279110180    -2.546258660    -1.551438120 
H11 H    -0.349472460    -2.817899550    -1.783562510 
H12 H    -0.051561830    -2.337823420    -1.259817820 
H13 H     0.018717600    -2.066384390    -1.027962320 
H14 H     0.084503400    -2.109402880    -1.197753170 
H15 H     0.015320700    -2.379125380    -1.427767490 
H16 H     0.313452960    -1.896949490    -0.902022670 
H17 H     0.382627830    -1.627482210    -0.672476420 
H18 H     0.448298330    -1.671995030    -0.843533030 
H19 H     0.380607110    -1.939095350    -1.070512010 
H20 H     0.679109260    -1.453848270    -0.541896030 
H21 H     0.746974560    -1.186978430    -0.315587100 
H22 H     0.812166700    -1.234523710    -0.489240060 
H23 H     0.746282140    -1.498151100    -0.711985160 
H24 H     1.045021450    -1.009114110    -0.179884840 
H25 H     1.111590490    -0.745306240     0.042231410 
H26 H     1.177151010    -0.797006430    -0.135124810 
H27 H     1.113353250    -1.056195530    -0.351536880 
H28 H     1.409079770    -0.569219680     0.177900290 
H29 H     1.478512070    -0.301859700     0.402047420 
H30 H     1.618868020    -0.236588170     0.350586470 
H31 H     1.742186040    -0.256383460     0.259134000 
H32 H     1.910778690    -0.176788550     0.242282370 
H33 H     1.997497830    -0.312274470     0.056333800 
H34 H     1.616522360    -1.010239880    -0.428121380 
H35 H     1.526955550    -0.878377960    -0.244183000 

#END
data_-179.826_gel25_2_5569 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 43.7663
_cell_length_b 101.782
_cell_length_c 30.4882
_cell_angle_alpha 122.3432
_cell_angle_beta 50.171
_cell_angle_gamma 172.4905
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     5.090743680     1.999341570    -0.292273480 
C2 C     2.345944060     0.922246640     0.336719980 
C3 C     2.091249040     0.832787810     0.452339750 
C4 C    -0.645376760    -0.241029780     1.079936700 
C5 C    -0.899132420    -0.330128440     1.195330580 
C6 C    -3.630307560    -1.401869460     1.821671450 
C7 C    -3.888455110    -1.492691290     1.938031110 
C8 C    -6.610455650    -2.560925810     2.562277880 
C9 C    -6.877109630    -2.655061380     2.680507800 
C10 C    -9.586778160    -3.718578390     3.301948550 
C11 C    -9.867155930    -3.818029690     3.423186190 
C12 C   -12.561928470    -4.875844720     4.041249060 
C13 C   -12.864038200    -4.983633360     4.167210940 
C14 C   -15.564054920    -6.043739280     4.785597080 
C15 C   -17.560673720    -6.800675500     5.305896460 
C16 C   -19.023640420    -7.350048750     5.718329860 
C17 C   -18.670209650    -7.205845170     5.693479690 
C18 C   -20.033861380    -7.724885730     6.032005920 
C19 C   -21.774051060    -8.397010730     6.400583740 
C20 C   -22.154601730    -8.551525380     6.432266820 
C21 C   -20.791204250    -8.032620750     6.093578090 
N1 N   -15.931612590    -6.177590690     4.923173320 
N2 N   -17.570251660    -6.796113850     5.362268140 
N3 N   -23.224289020    -8.949027080     6.760299410 
O1 O   -18.885989170    -7.314370410     5.573912280 
O2 O   -24.739521490    -9.534437250     7.079916670 
O3 O   -22.835433880    -8.792336020     6.720185240 
H1 H     5.219903310     2.042436540    -0.363189690 
H2 H     7.264039330     2.847501070    -0.757791250 
H3 H     4.926274580     1.947141690    -0.245336690 
H4 H     0.207855400     0.087608680     0.792934070 
H5 H     2.527183230     0.980834930     0.284412810 
H6 H     4.231179210     1.668160980    -0.004225970 
H7 H     1.907836900     0.773364130     0.505178040 
H8 H    -2.784121440    -1.075940150     1.536223100 
H9 H    -0.460106580    -0.180880750     1.026655400 
H10 H     1.242007080     0.505745530     0.738520220 
H11 H    -1.092302720    -0.393367580     1.250372100 
H12 H    -5.771298660    -2.237699750     2.278416960 
H13 H    -3.434687490    -1.337672100     1.766095210 
H14 H    -1.743446600    -0.655245890     1.480404950 
H15 H    -4.096691690    -1.561824570     1.996405800 
H16 H    -8.754845750    -3.398163680     3.019685340 
H17 H    -6.397379230    -2.489895110     2.502891920 
H18 H    -4.727348950    -1.815659470     2.221932340 
H19 H    -7.107833840    -2.732998620     2.743794800 
H20 H   -11.735083860    -4.557473320     3.760051590 
H21 H    -9.348077240    -3.637509310     3.237049500 
H22 H    -7.712989350    -2.976751270     2.963850110 
H23 H   -10.131533730    -3.909152290     3.493759600 
H24 H   -14.712277830    -5.715732020     4.499473390 
H25 H   -12.285497520    -4.779988330     3.968316980 
H26 H   -10.723698190    -4.147512210     3.711709310 
H27 H   -13.214339160    -5.108432470     4.256553210 
H28 H   -17.710439830    -6.882003280     5.243346930 
H29 H   -15.277702330    -5.943820070     4.711952820 
H30 H   -14.865187370    -5.763956830     4.709334520 
H31 H   -16.394495440    -6.341217510     5.119042630 
H32 H   -17.308976810    -6.680142860     5.404783120 
H33 H   -19.779066250    -7.620515570     6.016702390 
H34 H   -23.522274950    -9.079533840     6.723505100 
H35 H   -21.062439140    -8.143280010     6.112738600 

#END
data_-179.404_gel25_15_63866 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 17.3008
_cell_length_b 4.5614
_cell_length_c 58.1309
_cell_angle_alpha 90.0
_cell_angle_beta 78.8424
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.351983310     1.072900120     0.633639570 
C2 C     0.307306990     1.225488420     0.655680310 
C3 C     0.271805740     1.010773080     0.675105060 
C4 C     0.227052460     1.161196790     0.697243790 
C5 C     0.191591290     0.946544270     0.716664820 
C6 C     0.147108880     1.097374700     0.738823910 
C7 C     0.111575970     0.883042760     0.758259500 
C8 C     0.067516500     1.034393340     0.780450810 
C9 C     0.031775220     0.820417480     0.799888650 
C10 C    -0.011728280     0.972402620     0.822123060 
C11 C    -0.047894660     0.758679690     0.841526560 
C12 C    -0.090737330     0.911368320     0.863814900 
C13 C    -0.127810720     0.697225310     0.883057610 
C14 C    -0.170047080     0.854522190     0.905199640 
C15 C    -0.280919970     0.546409490     0.923930660 
C16 C    -0.377890750     0.201109770     0.947628870 
C17 C    -0.388953330     0.010295380     0.967009200 
C18 C    -0.458423770    -0.144194760     0.973593120 
C19 C    -0.517751770    -0.108487260     0.960732550 
C20 C    -0.508105540     0.078930730     0.941521170 
C21 C    -0.438530810     0.234269830     0.934867640 
N1 N    -0.207032370     0.654868510     0.923680820 
N2 N    -0.306064830     0.348266830     0.942192490 
N3 N    -0.591574310    -0.271979660     0.967601510 
O1 O    -0.320657360     0.618585390     0.909725310 
O2 O    -0.642714160    -0.236403670     0.955929990 
O3 O    -0.597841220    -0.435028730     0.984641630 
H1 H     0.376775190     1.231124460     0.620083090 
H2 H     0.400580860     0.940743750     0.637586580 
H3 H     0.313150790     0.926213080     0.626214000 
H4 H     0.260157250     1.361384360     0.651149070 
H5 H     0.346993770     1.376373320     0.662412750 
H6 H     0.318947820     0.874496930     0.679643210 
H7 H     0.232032590     0.859750870     0.668387930 
H8 H     0.179936780     1.297448770     0.692694880 
H9 H     0.266867050     1.312191360     0.703941420 
H10 H     0.238676010     0.809844480     0.721181100 
H11 H     0.151619520     0.795975080     0.709994570 
H12 H     0.100069470     1.234288920     0.734306740 
H13 H     0.187129220     1.247790210     0.745491240 
H14 H     0.158567440     0.745395840     0.762722560 
H15 H     0.071307730     0.733342550     0.751630650 
H16 H     0.020638710     1.172548560     0.775982250 
H17 H     0.107867510     1.183653530     0.787091880 
H18 H     0.078574460     0.681209800     0.804284210 
H19 H    -0.008915780     0.672209150     0.793297130 
H20 H    -0.058315240     1.112515070     0.817715410 
H21 H     0.029084880     1.119727220     0.828757130 
H22 H    -0.001457850     0.617093210     0.845851690 
H23 H    -0.089188550     0.612941710     0.834969010 
H24 H    -0.136797050     1.054397920     0.859455980 
H25 H    -0.049264010     1.055604210     0.870474000 
H26 H    -0.082391430     0.552109920     0.887536980 
H27 H    -0.170610710     0.557606370     0.876682980 
H28 H    -0.216245220     0.995729230     0.900953540 
H29 H    -0.128927000     0.993266010     0.912379540 
H30 H    -0.175913860     0.590048220     0.935716960 
H31 H    -0.268320820     0.304143410     0.952954550 
H32 H    -0.342377550    -0.016266620     0.976937160 
H33 H    -0.467632580    -0.291444230     0.988430530 
H34 H    -0.555445540     0.101300730     0.931940340 
H35 H    -0.430064080     0.380448490     0.920031390 

#END
data_-179.268_gel25_14_11363 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 40.3647
_cell_length_b 4.4717
_cell_length_c 17.001
_cell_angle_alpha 90.0
_cell_angle_beta 133.3475
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.229904690     0.911358720     0.909002200 
C2 C    -0.189541650     1.081423420     0.939582980 
C3 C    -0.148802730     0.879621370     0.987489880 
C4 C    -0.108218140     1.047611130     1.018468610 
C5 C    -0.067487340     0.845881550     1.066399010 
C6 C    -0.026869300     1.014408700     1.097709480 
C7 C     0.013884900     0.812998590     1.145606550 
C8 C     0.054557700     0.982249250     1.177442220 
C9 C     0.095310920     0.781127930     1.225119170 
C10 C     0.136057870     0.951281020     1.257650440 
C11 C     0.176740810     0.750214020     1.304754320 
C12 C     0.217581890     0.921392310     1.338125090 
C13 C     0.257959720     0.719344700     1.383722130 
C14 C     0.298449810     0.895188290     1.416929770 
C15 C     0.339205040     0.571012360     1.390358750 
C16 C     0.390122800     0.221362200     1.398471090 
C17 C     0.430429800     0.052397650     1.469819930 
C18 C     0.445429000    -0.119152630     1.431813690 
C19 C     0.420005910    -0.122783260     1.321313330 
C20 C     0.380075490     0.042484340     1.249332860 
C21 C     0.364929140     0.214830000     1.287140320 
N1 N     0.337140300     0.706725110     1.459030900 
N2 N     0.377452540     0.387993230     1.443560650 
N3 N     0.435688260    -0.304580640     1.280411460 
O1 O     0.310647300     0.609319770     1.292857150 
O2 O     0.412569650    -0.303704420     1.182713140 
O3 O     0.471059320    -0.447129180     1.346421950 
H1 H    -0.258460160     1.060669410     0.875175530 
H2 H    -0.220299980     0.800793740     0.979634450 
H3 H    -0.242110380     0.738466490     0.848719400 
H4 H    -0.200331320     1.195445280     0.868027710 
H5 H    -0.178738530     1.257866860     0.997907040 
H6 H    -0.137994060     0.765222300     1.059082060 
H7 H    -0.159574220     0.703030280     0.929142850 
H8 H    -0.119047260     1.161979680     0.946863690 
H9 H    -0.097483940     1.224160990     1.076785320 
H10 H    -0.056714720     0.731002150     1.137871060 
H11 H    -0.078174920     0.669745060     1.008005710 
H12 H    -0.037646800     1.129519820     1.026269550 
H13 H    -0.016185080     1.190402960     1.156148480 
H14 H     0.024568560     0.697051550     1.216829090 
H15 H     0.003264450     0.637694390     1.087026810 
H16 H     0.043855930     1.098742950     1.106289360 
H17 H     0.065208320     1.157155740     1.236173510 
H18 H     0.105887040     0.663436870     1.295967790 
H19 H     0.084740490     0.607234820     1.166179200 
H20 H     0.125445060     1.069945360     1.186927220 
H21 H     0.146723730     1.124385560     1.316918190 
H22 H     0.187215770     0.629886740     1.375085300 
H23 H     0.166199350     0.578652090     1.245211080 
H24 H     0.207020340     1.043264800     1.267978300 
H25 H     0.228342050     1.091645910     1.398307350 
H26 H     0.268784910     0.595307890     1.453776680 
H27 H     0.247681110     0.553694870     1.323045050 
H28 H     0.288133410     1.015331070     1.347158000 
H29 H     0.310298490     1.060512940     1.478990400 
H30 H     0.361390570     0.669649000     1.539236380 
H31 H     0.398934230     0.372376290     1.524657560 
H32 H     0.450041060     0.056492120     1.555860990 
H33 H     0.476304670    -0.249951250     1.485744900 
H34 H     0.361197480     0.034378300     1.164033660 
H35 H     0.334071320     0.344282350     1.232513410 

#END
data_-179.249_gel25_15_50942 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 17.4854
_cell_length_b 4.4174
_cell_length_c 64.6024
_cell_angle_alpha 90.0
_cell_angle_beta 114.9113
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.128167340     1.887781850     0.855135030 
C2 C     0.132430610     2.074802340     0.835718890 
C3 C     0.127123500     1.881494340     0.815492160 
C4 C     0.131240440     2.066434430     0.795962750 
C5 C     0.125900900     1.873187150     0.775739500 
C6 C     0.129708870     2.058586190     0.756189000 
C7 C     0.124418230     1.865686130     0.735955580 
C8 C     0.127741230     2.051684500     0.716370710 
C9 C     0.122662910     1.859144100     0.696141860 
C10 C     0.125346240     2.045880930     0.676510660 
C11 C     0.120770580     1.853531250     0.656325030 
C12 C     0.122687520     2.041097700     0.636635660 
C13 C     0.119342340     1.848041560     0.616619390 
C14 C     0.120999240     2.040147640     0.597102520 
C15 C     0.192182120     1.746731220     0.578062280 
C16 C     0.238944260     1.423056820     0.553600790 
C17 C     0.209271530     1.255263570     0.533196810 
C18 C     0.264568280     1.103417060     0.526636800 
C19 C     0.350588740     1.118596940     0.540554240 
C20 C     0.381316990     1.283092250     0.560788410 
C21 C     0.326063680     1.435712090     0.567422000 
N1 N     0.119274590     1.860843560     0.577955090 
N2 N     0.178893260     1.569166830     0.558934370 
N3 N     0.409610080     0.957744180     0.533713650 
O1 O     0.261498410     1.798200990     0.593267630 
O2 O     0.484980650     0.974889910     0.546324520 
O3 O     0.380078220     0.815209080     0.515753940 
H1 H     0.131978400     2.031285140     0.869324020 
H2 H     0.069141080     1.760078190     0.849272380 
H3 H     0.180020590     1.724682020     0.861791330 
H4 H     0.191190780     2.205547240     0.842159500 
H5 H     0.081134500     2.241228010     0.829761360 
H6 H     0.068351930     1.750369120     0.809041620 
H7 H     0.178475150     1.714946530     0.821435040 
H8 H     0.190006020     2.197520150     0.802423140 
H9 H     0.079884640     2.232927000     0.790037940 
H10 H     0.067224290     1.741592650     0.769307630 
H11 H     0.177368660     1.707164480     0.781644040 
H12 H     0.188344390     2.190401340     0.762622810 
H13 H     0.078195280     2.224448970     0.750285120 
H14 H     0.065926950     1.733037590     0.729569070 
H15 H     0.176118290     1.700603120     0.741832460 
H16 H     0.186135410     2.184851430     0.722765020 
H17 H     0.075926690     2.216337540     0.710476600 
H18 H     0.064476470     1.724786630     0.689811050 
H19 H     0.174740610     1.695628460     0.702002710 
H20 H     0.183354280     2.181158180     0.682857440 
H21 H     0.073047920     2.208557590     0.670598380 
H22 H     0.063055470     1.716613800     0.650048630 
H23 H     0.173429740     1.692574240     0.662184840 
H24 H     0.180107530     2.179462540     0.642951040 
H25 H     0.069624540     2.200670410     0.630660390 
H26 H     0.062304910     1.707685830     0.610179390 
H27 H     0.173260540     1.693566820     0.622380340 
H28 H     0.178311190     2.176802170     0.603294200 
H29 H     0.067190330     2.194834990     0.590576740 
H30 H     0.063078290     1.813361680     0.565084470 
H31 H     0.118781030     1.541335810     0.547372680 
H32 H     0.142093120     1.244607960     0.522448100 
H33 H     0.242584450     0.973730080     0.511018530 
H34 H     0.448527070     1.289923550     0.571174840 
H35 H     0.348782680     1.564269980     0.583042830 

#END
data_-179.249_gel25_15_58130 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 17.4854
_cell_length_b 4.4174
_cell_length_c 59.3937
_cell_angle_alpha 90.0
_cell_angle_beta 99.425
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.476967880    -9.362219340     0.644864950 
C2 C     0.453288440    -9.175198850     0.664281100 
C3 C     0.438368770    -9.368506810     0.684507830 
C4 C     0.414722390    -9.183566700     0.704037240 
C5 C     0.399838650    -9.376813940     0.724260490 
C6 C     0.376480140    -9.191414880     0.743811000 
C7 C     0.361537320    -9.384314890     0.764044420 
C8 C     0.338629410    -9.198316510     0.783629300 
C9 C     0.323478850    -9.390856860     0.803858140 
C10 C     0.301164280    -9.204120020     0.823489350 
C11 C     0.285554270    -9.396469650     0.843674980 
C12 C     0.263947930    -9.208903180     0.863364350 
C13 C     0.247276800    -9.401959290     0.883380630 
C14 C     0.226102990    -9.209853200     0.902897500 
C15 C     0.135879860    -9.503269580     0.921937740 
C16 C     0.064656210    -9.826943940     0.946399220 
C17 C     0.073924920    -9.994737150     0.966803210 
C18 C     0.012068160   -10.146583650     0.973363220 
C19 C    -0.060034800   -10.131403810     0.959445780 
C20 C    -0.070528830    -9.966908550     0.939211600 
C21 C    -0.008641950    -9.814288710     0.932578020 
N1 N     0.208680170    -9.389157240     0.922044930 
N2 N     0.130040780    -9.680833930     0.941065650 
N3 N    -0.125896720   -10.292256560     0.966286360 
O1 O     0.081768990    -9.451799850     0.906732380 
O2 O    -0.188656380   -10.275110870     0.953675500 
O3 O    -0.114324610   -10.434791620     0.984246080 
H1 H     0.487345830    -9.218716090     0.630675970 
H2 H     0.530131450    -9.489922980     0.650727610 
H3 H     0.431770950    -9.525319190     0.638208660 
H4 H     0.400968910    -9.044453970     0.657840490 
H5 H     0.498626990    -9.008773160     0.670238630 
H6 H     0.490689770    -9.499631980     0.690958380 
H7 H     0.392960040    -9.535054620     0.678564940 
H8 H     0.362417230    -9.052481000     0.697576850 
H9 H     0.460153350    -9.017074100     0.709962050 
H10 H     0.452083350    -9.508408400     0.730692370 
H11 H     0.354275460    -9.542836610     0.718355960 
H12 H     0.324278460    -9.059599750     0.737377180 
H13 H     0.422089810    -9.025552080     0.749714880 
H14 H     0.413642060    -9.516963400     0.770430930 
H15 H     0.315714170    -9.549397910     0.758167540 
H16 H     0.286629580    -9.065149610     0.777234980 
H17 H     0.384549820    -9.033663460     0.789523410 
H18 H     0.375334450    -9.525214300     0.810188960 
H19 H     0.277262030    -9.554372510     0.797997290 
H20 H     0.249503050    -9.068842790     0.817142570 
H21 H     0.347550290    -9.041443350     0.829401630 
H22 H     0.336992950    -9.533387080     0.849951380 
H23 H     0.238754950    -9.557426680     0.837815170 
H24 H     0.212843320    -9.070538380     0.857048970 
H25 H     0.311035600    -9.049330470     0.869339630 
H26 H     0.297874200    -9.542314980     0.889820630 
H27 H     0.199119590    -9.556434040     0.877619670 
H28 H     0.174982760    -9.073198690     0.896705810 
H29 H     0.273386090    -9.055165830     0.909423280 
H30 H     0.252005820    -9.436639080     0.934915550 
H31 H     0.178591280    -9.708664920     0.952627340 
H32 H     0.130354570   -10.005392720     0.977551930 
H33 H     0.018433680   -10.276270590     0.988981500 
H34 H    -0.127352440    -9.960077270     0.928825170 
H35 H    -0.015740070    -9.685730860     0.916957180 

#END
data_-179.166_gel25_33_18123 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 9.1766
_cell_length_b 54.575
_cell_length_c 4.5324
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.133242720     0.099490480     0.718600020 
C2 C     1.037394730     0.082023290     0.897549320 
C3 C     0.985434970     0.059847400     0.719527330 
C4 C     0.889589630     0.042242220     0.896603810 
C5 C     0.837698820     0.020069090     0.718660940 
C6 C     0.742313730     0.002435020     0.896385450 
C7 C     0.690266720    -0.019743120     0.718743400 
C8 C     0.595608580    -0.037424900     0.897369570 
C9 C     0.543155970    -0.059586830     0.719928930 
C10 C     0.449456900    -0.077333040     0.899694800 
C11 C     0.396217350    -0.099430410     0.722094340 
C12 C     0.303661530    -0.117256940     0.903173430 
C13 C     0.248826470    -0.139143760     0.724050410 
C14 C     0.157060800    -0.156766330     0.909614340 
C15 C    -0.025175380    -0.175691670     0.584712600 
C16 C    -0.180160990    -0.201261390     0.248035070 
C17 C    -0.189372670    -0.224331630     0.110677440 
C18 C    -0.305575210    -0.230117640    -0.070293510 
C19 C    -0.414186070    -0.212726110    -0.115352280 
C20 C    -0.407330870    -0.189814500     0.018176180 
C21 C    -0.290989660    -0.183946220     0.199845650 
N1 N     0.101446980    -0.177595540     0.742416600 
N2 N    -0.059313210    -0.196938070     0.426887740 
N3 N    -0.537697980    -0.218729640    -0.307370690 
O1 O    -0.100578600    -0.157333090     0.585275240 
O2 O    -0.631578310    -0.203040190    -0.343241560 
O3 O    -0.539844090    -0.239122060    -0.421067650 
H1 H     1.168923070     0.115123460     0.850971580 
H2 H     1.230729670     0.090147550     0.636846130 
H3 H     1.074400330     0.106648630     0.527090680 
H4 H     0.942360570     0.091960510     0.982296260 
H5 H     1.097592870     0.075614800     1.091755590 
H6 H     1.080481860     0.049896300     0.634426100 
H7 H     0.925087270     0.066242330     0.525169600 
H8 H     0.794594220     0.052202530     0.981669760 
H9 H     0.950017790     0.035864650     1.090908690 
H10 H     0.932675570     0.010135980     0.633044940 
H11 H     0.776949320     0.026435170     0.524733680 
H12 H     0.647403960     0.012370500     0.982239440 
H13 H     0.803163300    -0.003933690     1.090190370 
H14 H     0.785151000    -0.029633490     0.631989290 
H15 H     0.628907820    -0.013386810     0.525563590 
H16 H     0.500895000    -0.027525740     0.984682660 
H17 H     0.657148330    -0.043806860     1.090217540 
H18 H     0.637814570    -0.069425550     0.631329470 
H19 H     0.480913000    -0.053217200     0.527997690 
H20 H     0.355120580    -0.067476850     0.989289770 
H21 H     0.511980110    -0.083770380     1.090979470 
H22 H     0.490400570    -0.109220120     0.630725360 
H23 H     0.332691610    -0.093015330     0.532220730 
H24 H     0.210064680    -0.107426490     0.996116380 
H25 H     0.367607760    -0.123815840     1.092011570 
H26 H     0.341391100    -0.149101990     0.628969190 
H27 H     0.182084840    -0.132717900     0.539547730 
H28 H     0.063327490    -0.147079340     1.001014300 
H29 H     0.220684200    -0.163948850     1.094367720 
H30 H     0.160960070    -0.193074520     0.736546690 
H31 H     0.010947150    -0.211082580     0.442204160 
H32 H    -0.104188360    -0.237782660     0.146993680 
H33 H    -0.313888610    -0.247759830    -0.177114530 
H34 H    -0.493654090    -0.176759060    -0.021759070 
H35 H    -0.283949110    -0.166283160     0.305096830 

#END
data_-178.624_gel25_15_47090 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 17.4725
_cell_length_b 4.4454
_cell_length_c 122.7503
_cell_angle_alpha 90.0
_cell_angle_beta 151.962
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.436765840     0.334535820     0.115700900 
C2 C     0.337362310     0.512199730     0.094864780 
C3 C     0.237538090     0.310927520     0.074722930 
C4 C     0.137501510     0.486457990     0.053779300 
C5 C     0.037663080     0.285242890     0.033641260 
C6 C    -0.062776430     0.461175350     0.012678350 
C7 C    -0.162632370     0.260307200    -0.007472140 
C8 C    -0.263706650     0.436750040    -0.028466160 
C9 C    -0.363357370     0.236270850    -0.048616170 
C10 C    -0.465272230     0.413334810    -0.069652050 
C11 C    -0.564253450     0.213135190    -0.089764960 
C12 C    -0.667186860     0.390887500    -0.110853540 
C13 C    -0.764172740     0.190236130    -0.130805540 
C14 C    -0.866627930     0.372528870    -0.151728800 
C15 C    -0.887352640     0.083383380    -0.171325250 
C16 C    -0.956551190    -0.241608600    -0.196083600 
C17 C    -1.080359900    -0.421124220    -0.216168050 
C18 C    -1.057727170    -0.566698790    -0.223155520 
C19 C    -0.909932550    -0.533336620    -0.209994140 
C20 C    -0.785902030    -0.357015330    -0.190087730 
C21 C    -0.808151870    -0.210635580    -0.183027590 
N1 N    -0.958230650     0.186125610    -0.170854810 
N2 N    -0.989482090    -0.102934070    -0.190278570 
N3 N    -0.885007630    -0.687434890    -0.217289890 
O1 O    -0.749556360     0.150917680    -0.156735550 
O2 O    -0.753550860    -0.654208430    -0.205341230 
O3 O    -0.997272370    -0.840816780    -0.234940440 
H1 H     0.506615590     0.483573980     0.129800030 
H2 H     0.357630940     0.196916310     0.110916900 
H3 H     0.522787770     0.183051150     0.122476140 
H4 H     0.419048680     0.653048810     0.100239200 
H5 H     0.255239730     0.667366070     0.088792600 
H6 H     0.155803950     0.169695310     0.069339780 
H7 H     0.319642100     0.155641620     0.080779650 
H8 H     0.219280710     0.627654470     0.059172850 
H9 H     0.055485990     0.641696380     0.047741540 
H10 H    -0.043875520     0.143566880     0.028277860 
H11 H     0.119664080     0.130477720     0.039654770 
H12 H     0.018727170     0.603065210     0.018043520 
H13 H    -0.144810810     0.615775700     0.006666750 
H14 H    -0.243740170     0.117631870    -0.012787280 
H15 H    -0.080588130     0.106495090    -0.001493900 
H16 H    -0.182665360     0.579929060    -0.023143520 
H17 H    -0.345927760     0.590111880    -0.034459070 
H18 H    -0.443852090     0.091968200    -0.053871560 
H19 H    -0.281099320     0.084060150    -0.042665470 
H20 H    -0.384890520     0.558531220    -0.064381060 
H21 H    -0.547962050     0.564659590    -0.075649820 
H22 H    -0.643961670     0.066384310    -0.094961100 
H23 H    -0.481552560     0.063544640    -0.083832760 
H24 H    -0.587600300     0.539048820    -0.105618350 
H25 H    -0.750789800     0.538997350    -0.116894550 
H26 H    -0.843968790     0.040100590    -0.136167590 
H27 H    -0.681027270     0.047211370    -0.125016800 
H28 H    -0.787703710     0.518924720    -0.146613790 
H29 H    -0.953509670     0.515447800    -0.158311120 
H30 H    -1.072477950     0.125430840    -0.183223910 
H31 H    -1.101394430    -0.144128020    -0.201312030 
H32 H    -1.195218520    -0.445937010    -0.226326570 
H33 H    -1.151789770    -0.705244540    -0.238534620 
H34 H    -0.672703780    -0.336148470    -0.180290380 
H35 H    -0.713367880    -0.073103810    -0.167651780 

#END
data_-178.419_gel25_19_22361 
loop_
_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 55.1183
_cell_length_b 9.0648
_cell_length_c 4.5277
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.848924660    -0.134125920     1.395739850 
C2 C     0.831606480    -0.036435660     1.573096600 
C3 C     0.809490540     0.013726810     1.394977840 
C4 C     0.792034740     0.111393060     1.570471190 
C5 C     0.769921670     0.161486510     1.392433660 
C6 C     0.752438180     0.258690890     1.568593000 
C7 C     0.730320120     0.308944650     1.390851840 
C8 C     0.712790770     0.405418430     1.567941280 
C9 C     0.690688360     0.456085080     1.390387120 
C10 C     0.673097030     0.551594510     1.568653850 
C11 C     0.651057470     0.603059250     1.390908790 
C12 C     0.633388740     0.697418600     1.570533800 
C13 C     0.611554850     0.750495260     1.391195720 
C14 C     0.594091440     0.844100300     1.575319240 
C15 C     0.574953200     1.025076930     1.245659090 
C16 C     0.549264060     1.178080730     0.905635270 
C17 C     0.526337590     1.185265200     0.769690080 
C18 C     0.520367580     1.301156230     0.585208120 
C19 C     0.537427500     1.411495520     0.535162950 
C20 C     0.560191930     1.406658080     0.667210920 
C21 C     0.566243940     1.290636020     0.852390020 
N1 N     0.573310070     0.898108930     1.407807340 
N2 N     0.553790520     1.057405780     1.088265850 
N3 N     0.531227120     1.534685540     0.339401330 
O1 O     0.593036290     1.102217650     1.242287910 
O2 O     0.546625070     1.630114020     0.299170790 
O3 O     0.510973370     1.535029420     0.227156360 
H1 H     0.864517860    -0.168471940     1.528154640 
H2 H     0.839752140    -0.233877370     1.317853650 
H3 H     0.855836470    -0.075803490     1.201560300 
H4 H     0.841372050     0.060883850     1.654011610 
H5 H     0.825440040    -0.096075160     1.769960250 
H6 H     0.799711050    -0.083609070     1.313709750 
H7 H     0.815643290     0.073515850     1.197958780 
H8 H     0.801823400     0.208676960     1.651704920 
H9 H     0.785899250     0.051522920     1.767438610 
H10 H     0.760159630     0.064218260     1.310646600 
H11 H     0.776045580     0.221684460     1.195834570 
H12 H     0.762202780     0.355893390     1.650620270 
H13 H     0.746311730     0.198390540     1.765073140 
H14 H     0.720599670     0.211762650     1.307919220 
H15 H     0.736433990     0.369765040     1.194981660 
H16 H     0.722520430     0.502432580     1.651438270 
H17 H     0.706651550     0.344411160     1.763487300 
H18 H     0.681017790     0.359118830     1.305595990 
H19 H     0.696814990     0.517811020     1.195736570 
H20 H     0.682785830     0.648243410     1.654450560 
H21 H     0.666903360     0.489576670     1.762671830 
H22 H     0.641433350     0.506553860     1.303326180 
H23 H     0.657228600     0.666102280     1.198272020 
H24 H     0.643054760     0.793345060     1.659707760 
H25 H     0.627075190     0.633935170     1.762159400 
H26 H     0.601759880     0.655590560     1.299857910 
H27 H     0.617735500     0.816837370     1.203828380 
H28 H     0.603614430     0.940145990     1.662955790 
H29 H     0.587157860     0.780882790     1.762895520 
H30 H     0.558055420     0.837136530     1.405116180 
H31 H     0.539881820     0.985786520     1.107026080 
H32 H     0.513145300     1.098741610     0.809903000 
H33 H     0.502832800     1.307920390     0.479424020 
H34 H     0.572989210     1.494287520     0.623369920 
H35 H     0.583796960     1.285148390     0.956559490 

#END
data_-178.419_gel25_19_13814 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 4.5277
_cell_length_b 9.0648
_cell_length_c 55.1183
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     2.145740260     0.115874200     0.598924660 
C2 C     2.323096990     0.213564440     0.581606480 
C3 C     2.144978220     0.263726880     0.559490540 
C4 C     2.320471540     0.361393120     0.542034740 
C5 C     2.142434000     0.411486530     0.519921670 
C6 C     2.318593320     0.508690890     0.502438180 
C7 C     2.140852160     0.558944620     0.480320120 
C8 C     2.317941570     0.655418380     0.462790770 
C9 C     2.140387390     0.706085000     0.440688360 
C10 C     2.318654110     0.801594410     0.423097040 
C11 C     2.140909030     0.853059110     0.401057480 
C12 C     2.320534020     0.947418450     0.383388740 
C13 C     2.141195930     1.000495080     0.361554860 
C14 C     2.325319430     1.094100100     0.344091450 
C15 C     1.995659250     1.275076710     0.324953210 
C16 C     1.655635390     1.428080490     0.299264060 
C17 C     1.519690200     1.435264920     0.276337600 
C18 C     1.335208220     1.551155950     0.270367580 
C19 C     1.285163030     1.661495280     0.287427500 
C20 C     1.417211000     1.656657880     0.310191930 
C21 C     1.602390120     1.540635820     0.316243940 
N1 N     2.157807520     1.148108710     0.323310080 
N2 N     1.838266000     1.307405530     0.303790530 
N3 N     1.089401370     1.784685310     0.281227120 
O1 O     1.992288050     1.352217480     0.343036290 
O2 O     1.049170830     1.880113820     0.296625060 
O3 O     0.977156410     1.785029140     0.260973370 
H1 H     2.278155060     0.081528200     0.614517850 
H2 H     2.067854090     0.016122720     0.589752140 
H3 H     1.951560690     0.174196650     0.605836460 
H4 H     2.404011990     0.310883980     0.591372050 
H5 H     2.519960650     0.153924930     0.575440040 
H6 H     2.063710140     0.166390970     0.549711060 
H7 H     1.947959150     0.323515940     0.565643280 
H8 H     2.401705260     0.458677040     0.551823390 
H9 H     2.517438980     0.301522960     0.535899250 
H10 H     2.060646960     0.314218240     0.510159630 
H11 H     1.945834900     0.471684490     0.526045580 
H12 H     2.400620580     0.605893420     0.512202780 
H13 H     2.515073470     0.448390530     0.496311730 
H14 H     2.057919550     0.461762590     0.470599670 
H15 H     1.944981960     0.619765030     0.486433990 
H16 H     2.401438540     0.752432560     0.472520430 
H17 H     2.513487600     0.594411090     0.456651550 
H18 H     2.055596290     0.609118720     0.431017800 
H19 H     1.945736840     0.767810960     0.446814990 
H20 H     2.404450800     0.898243340     0.432785840 
H21 H     2.512672100     0.739576560     0.416903370 
H22 H     2.053326440     0.756553700     0.391433360 
H23 H     1.948272250     0.916102160     0.407228600 
H24 H     2.409707970     1.043344940     0.393054770 
H25 H     2.512159640     0.883935010     0.377075200 
H26 H     2.049858140     0.905590350     0.351759890 
H27 H     1.953828580     1.066837210     0.367735510 
H28 H     2.412955960     1.190145820     0.353614430 
H29 H     2.512895720     1.030882570     0.337157870 
H30 H     2.155116380     1.087136270     0.308055430 
H31 H     1.857026240     1.235786240     0.289881840 
H32 H     1.559903130     1.348741290     0.263145310 
H33 H     1.229424110     1.557920070     0.252832810 
H34 H     1.373369990     1.744287350     0.322989200 
H35 H     1.706559600     1.535148220     0.333796960 

#END
data_-178.341_gel25_15_81869 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 58.0658
_cell_length_b 4.5527
_cell_length_c 17.4708
_cell_angle_alpha 90.0
_cell_angle_beta 96.1183
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.153952800     0.380868510     0.660038060 
C2 C     0.172114030     0.545902360     0.713539770 
C3 C     0.192589360     0.352615520     0.744479770 
C4 C     0.210871430     0.515685570     0.798001660 
C5 C     0.231343950     0.322479210     0.828904870 
C6 C     0.249652390     0.486170350     0.882189000 
C7 C     0.270132440     0.293259590     0.913175580 
C8 C     0.288483890     0.457809060     0.966084430 
C9 C     0.308953190     0.265111600     0.997282440 
C10 C     0.327362520     0.430742850     1.049696400 
C11 C     0.347777090     0.237936880     1.081298950 
C12 C     0.366258530     0.404809930     1.133123550 
C13 C     0.386481220     0.210652510     1.165532710 
C14 C     0.404785500     0.382131760     1.216909420 
C15 C     0.422617850     0.045681000     1.315973600 
C16 C     0.446414600    -0.307500640     1.401739660 
C17 C     0.467558190    -0.461165740     1.410293990 
C18 C     0.473139140    -0.644982250     1.472450510 
C19 C     0.457482470    -0.676485440     1.526889090 
C20 C     0.436490170    -0.526736990     1.519601890 
C21 C     0.430833920    -0.342165420     1.457359150 
N1 N     0.424076800     0.200614480     1.249562820 
N2 N     0.442160750    -0.126892580     1.337370070 
N3 N     0.463278170    -0.871421310     1.592931660 
O1 O     0.405983240     0.060139290     1.352758420 
O2 O     0.449141350    -0.895104880     1.639881340 
O3 O     0.481952950    -0.999598430     1.597333530 
H1 H     0.139560400     0.523959710     0.638730770 
H2 H     0.161506530     0.292403980     0.610092440 
H3 H     0.146789100     0.196082340     0.689818010 
H4 H     0.163993680     0.637777520     0.762095990 
H5 H     0.178572860     0.733923810     0.682923670 
H6 H     0.200720950     0.260377940     0.695918930 
H7 H     0.186143870     0.164433870     0.775176910 
H8 H     0.202730550     0.607894820     0.846533830 
H9 H     0.217299620     0.703827440     0.767259220 
H10 H     0.239456690     0.229743770     0.780377850 
H11 H     0.224931230     0.134704840     0.859818900 
H12 H     0.241537980     0.579143860     0.930680430 
H13 H     0.256066110     0.673820940     0.851222540 
H14 H     0.278200180     0.199425440     0.864689790 
H15 H     0.263737880     0.106222240     0.944413060 
H16 H     0.280409100     0.552204710     1.014479000 
H17 H     0.294899420     0.644497060     0.934755560 
H18 H     0.316965250     0.169483050     0.948906370 
H19 H     0.302559860     0.079327180     1.028984750 
H20 H     0.319336050     0.527372710     1.097900090 
H21 H     0.333814050     0.615833560     1.017856970 
H22 H     0.355733630     0.139594340     1.033164310 
H23 H     0.341362150     0.054234290     1.113671590 
H24 H     0.358266170     0.504745180     1.180942980 
H25 H     0.372800250     0.587375230     1.100552020 
H26 H     0.394592530     0.108500120     1.118277610 
H27 H     0.380110310     0.032303270     1.199602790 
H28 H     0.396921960     0.480427230     1.264823480 
H29 H     0.411897590     0.560174060     1.184607890 
H30 H     0.438111330     0.183073960     1.220688510 
H31 H     0.454947790    -0.122415720     1.302618900 
H32 H     0.479664290    -0.435346290     1.367567010 
H33 H     0.489310380    -0.764259060     1.479660760 
H34 H     0.424749010    -0.556444340     1.562992430 
H35 H     0.414646470    -0.224429410     1.450816200 

#END
data_-178.274_gel25_4_15762 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,-z
_cell_length_a 28.2839
_cell_length_b 4.492
_cell_length_c 29.9466
_cell_angle_alpha 90.0
_cell_angle_beta 17.2246
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.808269620    -0.061306760    -0.072133600 
C2 C     0.722499630    -0.237299530    -0.031326360 
C3 C     0.607220230    -0.046736110     0.045170440 
C4 C     0.520915590    -0.220604420     0.086319700 
C5 C     0.405723890    -0.030064540     0.162736330 
C6 C     0.319963850    -0.204034730     0.203300230 
C7 C     0.204665520    -0.013869540     0.279793080 
C8 C     0.119739910    -0.187885980     0.319458280 
C9 C     0.004094670     0.001718610     0.396291750 
C10 C    -0.079741420    -0.172309860     0.434781580 
C11 C    -0.196119030     0.016580450     0.512414080 
C12 C    -0.278669640    -0.157410280     0.549511060 
C13 C    -0.396651060     0.030818820     0.629068260 
C14 C    -0.477292430    -0.147185710     0.664542560 
C15 C    -0.746439470     0.056711740     0.896189300 
C16 C    -0.999386990     0.315615280     1.101779870 
C17 C    -1.065364270     0.507865550     1.129116540 
C18 C    -1.223642500     0.593391340     1.274186690 
C19 C    -1.317695490     0.486268880     1.393798860 
C20 C    -1.255013190     0.296033970     1.369418550 
C21 C    -1.096354350     0.209723910     1.224106460 
N1 N    -0.592393610     0.026291730     0.742719770 
N2 N    -0.838810150     0.240686390     0.952127160 
N3 N    -1.485670420     0.576379910     1.547993390 
O1 O    -0.797327140    -0.067137280     0.975346420 
O2 O    -1.565508930     0.478837320     1.651032520 
O3 O    -1.536526970     0.744348290     1.564879490 
H1 H     0.889879190    -0.202479470    -0.126696640 
H2 H     0.878080100     0.121390410    -0.149365990 
H3 H     0.722829960     0.035846990     0.028439180 
H4 H     0.656506620    -0.422677750     0.043263160 
H5 H     0.810809540    -0.338287680    -0.133379150 
H6 H     0.673140710     0.139012300    -0.029359600 
H7 H     0.518713750     0.054311010     0.147388900 
H8 H     0.455052390    -0.406311440     0.160814310 
H9 H     0.609516010    -0.321598910    -0.015953160 
H10 H     0.471501270     0.156020400     0.088394190 
H11 H     0.316857110     0.070376080     0.265218700 
H12 H     0.254301570    -0.390283690     0.277528750 
H13 H     0.408904410    -0.304277590     0.100750550 
H14 H     0.270193220     0.172999930     0.205809650 
H15 H     0.115315540     0.085452230     0.382671850 
H16 H     0.054500290    -0.375140810     0.393164000 
H17 H     0.209174340    -0.286681490     0.216471850 
H18 H     0.069117990     0.189858880     0.322951510 
H19 H    -0.085888530     0.099178710     0.499723110 
H20 H    -0.144230940    -0.361127870     0.507611160 
H21 H     0.010310290    -0.268742570     0.331198620 
H22 H    -0.132027870     0.206614550     0.440151910 
H23 H    -0.286939760     0.111033410     0.616606020 
H24 H    -0.341822270    -0.348498440     0.620901050 
H25 H    -0.187814940    -0.250120450     0.445084940 
H26 H    -0.335106580     0.223394910     0.559045860 
H27 H    -0.489669590     0.117896130     0.735068300 
H28 H    -0.541064380    -0.336534320     0.736328270 
H29 H    -0.388365170    -0.234430570     0.561006120 
H30 H    -0.554575590     0.132194470     0.680946480 
H31 H    -0.784445700     0.332034030     0.876354730 
H32 H    -0.991160610     0.590377070     1.035183060 
H33 H    -1.275703700     0.740955290     1.296664430 
H34 H    -1.331569240     0.217141840     1.465011600 
H35 H    -1.045836440     0.062446210     1.203168900 

#END
data_-178.115_gel25_19_14834 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 4.4837
_cell_length_b 8.8785
_cell_length_c 56.0212
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.457765360     1.293038180     0.619304860 
C2 C     0.634454220     1.257377060     0.596638890 
C3 C     0.443482010     1.186155110     0.577003060 
C4 C     0.618042580     1.150180950     0.554239350 
C5 C     0.427094550     1.079038150     0.534607360 
C6 C     0.601763290     1.043653790     0.511823350 
C7 C     0.411190460     0.972437660     0.492176060 
C8 C     0.585914930     0.937959290     0.469360010 
C9 C     0.395900670     0.866402190     0.449709520 
C10 C     0.570649510     0.833109040     0.426850660 
C11 C     0.381342320     0.760743470     0.407233610 
C12 C     0.556068050     0.728855670     0.384321160 
C13 C     0.367400090     0.654525430     0.364865310 
C14 C     0.546157210     0.624214540     0.342098920 
C15 C     0.340367870     0.397806840     0.323041840 
C16 C     0.079877980     0.198784970     0.299012210 
C17 C    -0.112331150     0.176680970     0.279468450 
C18 C    -0.199136440     0.033525640     0.272726780 
C19 C    -0.093353420    -0.089419820     0.285592050 
C20 C     0.096814940    -0.070223940     0.304963330 
C21 C     0.184405860     0.073154230     0.311775210 
N1 N     0.372255600     0.551043650     0.323403440 
N2 N     0.156147640     0.346826720     0.304601470 
N3 N    -0.184827300    -0.241612800     0.278556880 
O1 O     0.463237500     0.314919240     0.337294830 
O2 O    -0.088448710    -0.347681590     0.290237360 
O3 O    -0.352691400    -0.253905330     0.261378440 
H1 H     0.599249560     1.343902260     0.633000800 
H2 H     0.275573370     1.371573210     0.615556920 
H3 H     0.359249020     1.190890010     0.626877750 
H4 H     0.819337000     1.181332300     0.600981040 
H5 H     0.736802440     1.360824000     0.589768750 
H6 H     0.258228020     1.262142930     0.572654220 
H7 H     0.341073700     1.082546560     0.583857530 
H8 H     0.803255060     1.074225950     0.558599220 
H9 H     0.720398000     1.253839140     0.547404840 
H10 H     0.241500940     1.154833450     0.530280970 
H11 H     0.325293030     0.975176280     0.541413210 
H12 H     0.787522270     0.967971470     0.516150570 
H13 H     0.703367220     1.147582600     0.505020750 
H14 H     0.224805720     1.047862890     0.487904370 
H15 H     0.310507600     0.868187650     0.498938180 
H16 H     0.772688120     0.862809410     0.473637130 
H17 H     0.686071940     1.042320990     0.462586140 
H18 H     0.208234520     0.941170510     0.445507340 
H19 H     0.297079120     0.761605420     0.456431100 
H20 H     0.758998970     0.758846630     0.431064870 
H21 H     0.668444590     0.938069990     0.420087030 
H22 H     0.191766450     0.834420870     0.403104210 
H23 H     0.285527660     0.655188930     0.413916630 
H24 H     0.746706880     0.656039280     0.388484610 
H25 H     0.650142250     0.834673070     0.377536890 
H26 H     0.175261960     0.726008200     0.360579630 
H27 H     0.278964350     0.547194370     0.371352430 
H28 H     0.735053380     0.551034340     0.346149050 
H29 H     0.634765210     0.729283600     0.334789630 
H30 H     0.267131910     0.615983490     0.311323160 
H31 H     0.065692760     0.425409150     0.293815080 
H32 H    -0.193793560     0.273186140     0.269538120 
H33 H    -0.346683940     0.015055850     0.257763250 
H34 H     0.174647550    -0.168293780     0.314542720 
H35 H     0.331652360     0.090085800     0.326736480 

#END
data_-177.973_gel25_2_8247 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 21.2002
_cell_length_b 27.4913
_cell_length_c 20.7294
_cell_angle_alpha 124.501
_cell_angle_beta 28.0203
_cell_angle_gamma 151.2444
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.319759510    -0.061929940     1.479365610 
C2 C     0.089861000     0.105576580     1.292844950 
C3 C     0.124844140     0.175428930     1.356611120 
C4 C     0.533984790     0.343214200     1.170863620 
C5 C     0.569112880     0.413120190     1.234508540 
C6 C     0.980115290     0.581703990     1.047523380 
C7 C     1.015563160     0.651695750     1.111014100 
C8 C     1.429368790     0.821502630     0.922171020 
C9 C     1.464392080     0.891216130     0.985986410 
C10 C     1.881849210     1.062625970     0.794727730 
C11 C     1.914774530     1.131280080     0.859897710 
C12 C     2.336575740     1.304609050     0.665777000 
C13 C     2.362356530     1.369922200     0.735322420 
C14 C     2.788145340     1.544081520     0.537714230 
C15 C     2.422680410     1.444654800     0.885302490 
C16 C     2.173562790     1.410038350     1.172028070 
C17 C     2.326827330     1.530618800     1.150685290 
C18 C     2.033672220     1.427845990     1.390803420 
C19 C     1.581774450     1.202014590     1.655897620 
C20 C     1.422978180     1.079614670     1.681976500 
C21 C     1.715995840     1.182114020     1.441640240 
N1 N     2.813376500     1.605714540     0.604291790 
N2 N     2.491469630     1.526501390     0.919410920 
N3 N     1.268395840     1.091734810     1.911800780 
O1 O     2.056634790     1.251031440     1.082702100 
O2 O     0.871972350     0.892569110     2.142565340 
O3 O     1.421332960     1.205323680     1.880008710 
H1 H    -0.335929360    -0.108613020     1.429084270 
H2 H    -0.180358670     0.034275960     1.394991740 
H3 H    -0.762099650    -0.241519950     1.759942840 
H4 H    -0.051758250     0.007313530     1.376086750 
H5 H     0.525951140     0.281065940     1.013531650 
H6 H     0.266198470     0.273652150     1.273585970 
H7 H    -0.311416030    -0.000105890     1.636118020 
H8 H     0.392497600     0.244929940     1.253932410 
H9 H     0.969995120     0.518630570     0.891442740 
H10 H     0.709396240     0.510922350     1.152142610 
H11 H     0.133443270     0.237780640     1.513823980 
H12 H     0.840201490     0.484029460     1.129622680 
H13 H     1.415767460     0.757068020     0.768203320 
H14 H     1.153503590     0.748579520     1.030063970 
H15 H     0.580398730     0.476418160     1.390181960 
H16 H     1.292262030     0.724900260     1.002503380 
H17 H     1.864669210     0.996944930     0.642954690 
H18 H     1.598719660     0.986710360     0.907287470 
H19 H     1.029766000     0.715878380     1.264976030 
H20 H     1.748999030     0.967628800     0.872320660 
H21 H     2.316931760     1.238387100     0.515595050 
H22 H     2.043964740     1.224841590     0.784519540 
H23 H     1.480870210     0.955753460     1.138580700 
H24 H     2.209606030     1.211771360     0.739419400 
H25 H     2.771723030     1.481085750     0.386654240 
H26 H     2.487158350     1.462229670     0.663781450 
H27 H     1.932142590     1.194859940     1.012347640 
H28 H     2.661082180     1.451635250     0.611929250 
H29 H     3.226835810     1.723606040     0.258425820 
H30 H     3.109943430     1.764146100     0.446765200 
H31 H     2.809049410     1.689932880     0.741012540 
H32 H     2.679702330     1.706638280     0.943156600 
H33 H     2.146974550     1.518506350     1.377352930 
H34 H     1.069872770     0.904516350     1.891255060 
H35 H     1.598760950     1.089827500     1.457913160 

#END
data_-177.851_gel25_5_46951 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,-z
_cell_length_a 62.8005
_cell_length_b 4.4583
_cell_length_c 8.1365
_cell_angle_alpha 90.0
_cell_angle_beta 98.9393
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.355166890     0.915853850     0.698015180 
C2 C     0.337143870     1.100972760     0.597809310 
C3 C     0.316779500     0.917718950     0.538721880 
C4 C     0.298639960     1.100888370     0.438498420 
C5 C     0.278279800     0.917708930     0.379491150 
C6 C     0.260127360     1.101479920     0.279816980 
C7 C     0.239758080     0.918619720     0.220641260 
C8 C     0.221583610     1.103216460     0.121831750 
C9 C     0.201216660     0.920606940     0.062195690 
C10 C     0.183011940     1.106241960    -0.035474130 
C11 C     0.162678840     0.923571590    -0.096026330 
C12 C     0.144435070     1.110397000    -0.192338050 
C13 C     0.124241060     0.926414580    -0.254799610 
C14 C     0.106189450     1.117784460    -0.350132400 
C15 C     0.085173860     0.799622520    -0.562542870 
C16 C     0.059202520     0.464455450    -0.742697180 
C17 C     0.039210980     0.317884880    -0.751724430 
C18 C     0.031198780     0.143802980    -0.887881150 
C19 C     0.043227280     0.115024200    -1.016921940 
C20 C     0.063020910     0.257888460    -1.010650750 
C21 C     0.071107070     0.432694280    -0.874335420 
N1 N     0.086870400     0.946354420    -0.413391490 
N2 N     0.066085070     0.635410500    -0.600969050 
N3 N     0.034837090    -0.069615540    -1.161667490 
O1 O     0.098907650     0.814164720    -0.652686040 
O2 O     0.045797020    -0.091138450    -1.273272070 
O3 O     0.017323870    -0.191940380    -1.162597500 
H1 H     0.369486700     1.052111810     0.738779940 
H2 H     0.349950720     0.819845170     0.808979550 
H3 H     0.359958610     0.729862940     0.623953060 
H4 H     0.342938020     1.199981850     0.489587080 
H5 H     0.333033890     1.289827690     0.673319300 
H6 H     0.310974200     0.818344110     0.646951890 
H7 H     0.320873760     0.728720510     0.463040330 
H8 H     0.304454710     1.200225460     0.330323960 
H9 H     0.294563010     1.289831190     0.514266200 
H10 H     0.272488780     0.817824910     0.487622690 
H11 H     0.282337280     0.729177550     0.303370370 
H12 H     0.265921990     1.201599640     0.171767870 
H13 H     0.256070600     1.289876200     0.356048990 
H14 H     0.234002930     0.817604700     0.328625770 
H15 H     0.243788960     0.730904580     0.143849140 
H16 H     0.227350380     1.204784830     0.014055390 
H17 H     0.217536120     1.290567680     0.198826600 
H18 H     0.195502310     0.817759530     0.169859510 
H19 H     0.205232490     0.734252280    -0.015572090 
H20 H     0.188749060     1.210073690    -0.142746840 
H21 H     0.178946400     1.291888590     0.042610540 
H22 H     0.156997270     0.817977790     0.011006990 
H23 H     0.166695040     0.739449760    -0.175208940 
H24 H     0.150166130     1.217543970    -0.298668490 
H25 H     0.140307920     1.293375400    -0.112672090 
H26 H     0.118373590     0.817155840    -0.149675900 
H27 H     0.128168810     0.748070020    -0.337499440 
H28 H     0.111794910     1.223328730    -0.456628470 
H29 H     0.101520330     1.296430870    -0.270804990 
H30 H     0.075184060     0.929023340    -0.342168650 
H31 H     0.055823890     0.638975100    -0.517213070 
H32 H     0.029939040     0.341513490    -0.650533060 
H33 H     0.015877710     0.030036960    -0.896280540 
H34 H     0.071924230     0.230562080    -1.113150200 
H35 H     0.086412570     0.545001610    -0.867435310 

#END
data_-177.823_gel25_14_2621 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 8.5283
_cell_length_b 4.4663
_cell_length_c 68.856
_cell_angle_alpha 90.0
_cell_angle_beta 121.2762
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.894602730     0.862493230     0.114008140 
C2 C     0.887873010     1.039396460     0.094564560 
C3 C     0.837607350     0.845997150     0.073767670 
C4 C     0.830303590     1.020883610     0.054207460 
C5 C     0.779982190     0.827558160     0.033414640 
C6 C     0.772065640     1.003015950     0.013837940 
C7 C     0.721848560     0.810009260    -0.006965250 
C8 C     0.712960960     0.986244470    -0.026569320 
C9 C     0.663192960     0.793506260    -0.047370090 
C10 C     0.653019950     0.970715430    -0.067011360 
C11 C     0.604318970     0.777971850    -0.087774650 
C12 C     0.592598880     0.956293010    -0.107463290 
C13 C     0.546524920     0.762399740    -0.128072330 
C14 C     0.534807050     0.945337310    -0.147574510 
C15 C     0.631527980     0.622686550    -0.168362640 
C16 C     0.670545500     0.278755110    -0.194380120 
C17 C     0.573340630     0.120314770    -0.214987090 
C18 C     0.664493570    -0.053282490    -0.222648490 
C19 C     0.854987140    -0.069601370    -0.209643710 
C20 C     0.953845970     0.085120440    -0.189228930 
C21 C     0.862928030     0.259480370    -0.181492090 
N1 N     0.493987100     0.764542220    -0.167299400 
N2 N     0.567933040     0.448314690    -0.187910120 
N3 N     0.952577060    -0.253646630    -0.217655300 
O1 O     0.792940440     0.649200110    -0.153764330 
O2 O     1.120296510    -0.264051290    -0.205831130 
O3 O     0.860572140    -0.386645770    -0.235739130 
H1 H     0.930525780     1.005892830     0.128609590 
H2 H     0.761725990     0.759360680     0.108624580 
H3 H     0.996422420     0.682812270     0.119789860 
H4 H     1.021205380     1.145784360     0.100543660 
H5 H     0.788323560     1.222310240     0.089490510 
H6 H     0.704215270     0.739237250     0.067777980 
H7 H     0.937239150     0.662936720     0.078825900 
H8 H     0.963694900     1.127609800     0.060207150 
H9 H     0.730685030     1.203896340     0.049167540 
H10 H     0.646774980     0.720303210     0.027441830 
H11 H     0.879823640     0.644956430     0.038433300 
H12 H     0.905207750     1.110505130     0.019813660 
H13 H     0.672124460     1.185479290     0.008820290 
H14 H     0.589005870     0.701654710    -0.012896320 
H15 H     0.822170130     0.628229450    -0.001976150 
H16 H     0.845654010     1.095150400    -0.020628130 
H17 H     0.612362360     1.167643420    -0.031575130 
H18 H     0.530925390     0.683362310    -0.053251640 
H19 H     0.764337280     0.613109590    -0.042399590 
H20 H     0.785012820     1.081840760    -0.061109620 
H21 H     0.551316070     1.150363010    -0.072032570 
H22 H     0.472902060     0.665133540    -0.093611700 
H23 H     0.706771590     0.599854110    -0.082808550 
H24 H     0.723574090     1.070685210    -0.101580220 
H25 H     0.489102030     1.133182640    -0.112543600 
H26 H     0.416013360     0.645860390    -0.134090460 
H27 H     0.651735620     0.590116780    -0.123212190 
H28 H     0.665292510     1.058058260    -0.141818530 
H29 H     0.428773740     1.117577680    -0.153212160 
H30 H     0.362023920     0.737241820    -0.179696070 
H31 H     0.431225230     0.442285620    -0.198891680 
H32 H     0.424812430     0.134270930    -0.225019170 
H33 H     0.591455460    -0.176086250    -0.238434060 
H34 H     1.101702590     0.067292800    -0.179571670 
H35 H     0.937356410     0.380875330    -0.165715700 

#END
data_-177.502_gel25_2_17817 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 22.2771
_cell_length_b 5.5633
_cell_length_c 25.6353
_cell_angle_alpha 66.2374
_cell_angle_beta 156.542
_cell_angle_gamma 103.7811
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.557131460     1.256724040     0.319805530 
C2 C     0.679262030     1.070538450     0.394257390 
C3 C     0.603460930     1.050245870     0.282828480 
C4 C     0.724583660     0.864217420     0.356178090 
C5 C     0.648787140     0.843850690     0.244784560 
C6 C     0.769961820     0.656891160     0.318366220 
C7 C     0.694386750     0.636392970     0.207129700 
C8 C     0.815583270     0.448025450     0.281015330 
C9 C     0.740326810     0.427780530     0.169940940 
C10 C     0.861527040     0.237576410     0.244201190 
C11 C     0.786649370     0.218428180     0.133215270 
C12 C     0.907829500     0.026037130     0.207895130 
C13 C     0.833204550     0.010487950     0.096606540 
C14 C     0.956290080    -0.183749040     0.173675840 
C15 C     0.879582290    -0.001375860     0.007944610 
C16 C     0.778052040     0.120726870    -0.175198520 
C17 C     0.699058460     0.040086260    -0.272274660 
C18 C     0.667563760     0.187147630    -0.356755010 
C19 C     0.715285900     0.417631890    -0.344558720 
C20 C     0.793532550     0.501044170    -0.249328730 
C21 C     0.825354690     0.354068170    -0.164410740 
N1 N     0.888613020    -0.198453830     0.069722130 
N2 N     0.805008950    -0.039039940    -0.094179170 
N3 N     0.682083980     0.574837880    -0.433993720 
O1 O     0.932847090     0.185799400     0.040381330 
O2 O     0.725316920     0.777061830    -0.421069980 
O3 O     0.612875910     0.494747980    -0.516634540 
H1 H     0.614363350     1.267213610     0.401827540 
H2 H     0.460337460     1.176010530     0.257243990 
H3 H     0.500891330     1.471960250     0.241440340 
H4 H     0.776685250     1.152260260     0.458823790 
H5 H     0.736674300     0.858382410     0.474801670 
H6 H     0.505850110     0.968638640     0.218068540 
H7 H     0.546042600     1.262492370     0.202207300 
H8 H     0.822158000     0.945884230     0.420927660 
H9 H     0.781948350     0.652084950     0.436788110 
H10 H     0.550978770     0.762756120     0.179803240 
H11 H     0.591761080     1.055858970     0.164377630 
H12 H     0.867851900     0.737807650     0.383460530 
H13 H     0.826875380     0.444877600     0.398699350 
H14 H     0.596111530     0.556414160     0.141656420 
H15 H     0.638027150     0.848236640     0.127139220 
H16 H     0.914045930     0.527601820     0.346756880 
H17 H     0.871670260     0.236084910     0.360790310 
H18 H     0.641320250     0.349525600     0.103654360 
H19 H     0.685034150     0.639488330     0.090671730 
H20 H     0.960859410     0.315116620     0.310966080 
H21 H     0.916312190     0.025591640     0.323034400 
H22 H     0.686593860     0.142631840     0.065684280 
H23 H     0.733043140     0.429978560     0.055147960 
H24 H     1.008370570     0.100753690     0.276191880 
H25 H     0.960610460    -0.186206940     0.285220120 
H26 H     0.732069910    -0.063159990     0.027197550 
H27 H     0.783849230     0.220724660     0.021519540 
H28 H     1.056049520    -0.109039920     0.241039190 
H29 H     1.006795040    -0.397886360     0.248201960 
H30 H     0.843205090    -0.350194000     0.040145320 
H31 H     0.765266330    -0.201183060    -0.112698460 
H32 H     0.662244300    -0.139877260    -0.281109940 
H33 H     0.606954360     0.127440130    -0.431733740 
H34 H     0.828890760     0.681066890    -0.242676800 
H35 H     0.885882080     0.415759960    -0.090043140 

#END
data_-177.074_gel25_15_17712 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 89.7395
_cell_length_b 4.5823
_cell_length_c 16.474
_cell_angle_alpha 90.0
_cell_angle_beta 138.9318
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.382737000     0.073290140     0.034072730 
C2 C     0.404154000    -0.075737600     0.089933460 
C3 C     0.423749260     0.137145130     0.155926330 
C4 C     0.445265920    -0.009776470     0.212260130 
C5 C     0.464856860     0.203031530     0.278272140 
C6 C     0.486387820     0.055592100     0.334953290 
C7 C     0.505993080     0.268099940     0.400952690 
C8 C     0.527547030     0.119965420     0.458182530 
C9 C     0.547156900     0.332197420     0.523975400 
C10 C     0.568741890     0.183197400     0.581931870 
C11 C     0.588325060     0.395361400     0.647135160 
C12 C     0.609949650     0.245381080     0.705970120 
C13 C     0.629394350     0.458408610     0.769532960 
C14 C     0.650859340     0.303736860     0.828091570 
C15 C     0.671182280     0.637809050     0.820443600 
C16 C     0.696116110     1.000159050     0.851512850 
C17 C     0.715232350     1.180245240     0.940333720 
C18 C     0.722957260     1.354833810     0.909499670 
C19 C     0.711520420     1.350334730     0.788660290 
C20 C     0.692595390     1.174029030     0.699385740 
C21 C     0.684800450     0.998607460     0.729957920 
N1 N     0.669542690     0.502897050     0.887565240 
N2 N     0.689467050     0.831179140     0.890406470 
N3 N     0.719606010     1.535276670     0.755260840 
O1 O     0.658071940     0.590760170     0.711007850 
O2 O     0.709177120     1.527041840     0.648122530 
O3 O     0.736349130     1.687642900     0.836568510 
H1 H     0.369042550    -0.083576730    -0.012279280 
H2 H     0.386041680     0.183249350     0.105415330 
H3 H     0.376579390     0.238027780    -0.033965840 
H4 H     0.400260080    -0.189551210     0.017079090 
H5 H     0.409626610    -0.244487880     0.155341970 
H6 H     0.427650750     0.251333360     0.228820330 
H7 H     0.418292940     0.306053490     0.090511510 
H8 H     0.441353790    -0.123943480     0.139341470 
H9 H     0.450703030    -0.178659980     0.277623460 
H10 H     0.468739310     0.317675260     0.351021290 
H11 H     0.459447430     0.371534590     0.212869900 
H12 H     0.482503330    -0.059280290     0.262236290 
H13 H     0.491794050    -0.112775090     0.400394860 
H14 H     0.509828260     0.383751800     0.473391550 
H15 H     0.500625900     0.435826290     0.335425630 
H16 H     0.523703670     0.003771420     0.385809840 
H17 H     0.532925560    -0.047364550     0.523865320 
H18 H     0.550934100     0.449511530     0.595961630 
H19 H     0.541828680     0.498580530     0.458157310 
H20 H     0.564947790     0.064916090     0.510062170 
H21 H     0.574110820     0.017614860     0.648105630 
H22 H     0.592045970     0.515213380     0.718518490 
H23 H     0.583033220     0.559502480     0.580797260 
H24 H     0.606187320     0.123981690     0.634741020 
H25 H     0.615339050     0.082591790     0.773024520 
H26 H     0.633286460     0.582032470     0.840787770 
H27 H     0.624287200     0.616934900     0.702366800 
H28 H     0.647211040     0.184118170     0.757333490 
H29 H     0.656764140     0.146168660     0.897491560 
H30 H     0.680699200     0.547347120     0.977928330 
H31 H     0.699256150     0.853507530     0.980402570 
H32 H     0.724046830     1.182434200     1.034340920 
H33 H     0.737606680     1.494135450     0.976819420 
H34 H     0.684133930     1.176044430     0.606443970 
H35 H     0.670166170     0.860643390     0.661956900 

#END
data_-176.847_gel25_14_20191 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 40.9947
_cell_length_b 11.7547
_cell_length_c 9.341
_cell_angle_alpha 90.0
_cell_angle_beta 146.553
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.832406090     0.853864550     4.380591580 
C2 C     0.786337010     0.772623070     4.149038070 
C3 C     0.736115150     0.834163980     3.887037060 
C4 C     0.689817240     0.753654440     3.654078970 
C5 C     0.639625790     0.815178700     3.392167640 
C6 C     0.593482500     0.734524780     3.159377070 
C7 C     0.543242700     0.795907540     2.897306660 
C8 C     0.497336410     0.715071520     2.664753130 
C9 C     0.446980770     0.776295840     2.402501450 
C10 C     0.401383530     0.695238520     2.170243670 
C11 C     0.350818370     0.756352610     1.907910240 
C12 C     0.305583740     0.675049250     1.675969100 
C13 C     0.254635530     0.736367290     1.414128140 
C14 C     0.210085770     0.653497790     1.185055000 
C15 C     0.112020510     0.743475210     0.832390830 
C16 C     0.015565570     0.844788320     0.440482870 
C17 C    -0.019064060     0.899763700     0.209320910 
C18 C    -0.073491310     0.945851040     0.044495570 
C19 C    -0.093793510     0.937158420     0.110351230 
C20 C    -0.060320360     0.883187000     0.337776870 
C21 C    -0.005724230     0.836846550     0.503530650 
N1 N     0.160528800     0.709962600     0.933169070 
N2 N     0.069891990     0.800754560     0.595548780 
N3 N    -0.151466390     0.985984070    -0.063460680 
O1 O     0.106257730     0.724050010     0.938568660 
O2 O    -0.168154440     0.977164690    -0.000236470 
O3 O    -0.179668070     1.032876670    -0.262165380 
H1 H     0.867751930     0.807733100     4.564946980 
H2 H     0.852798350     0.905693190     4.371370830 
H3 H     0.812198650     0.911981580     4.383973810 
H4 H     0.767591180     0.720015490     4.166062580 
H5 H     0.807969380     0.713584940     4.153947330 
H6 H     0.754835700     0.886909460     3.869870630 
H7 H     0.714409110     0.893232550     3.881864400 
H8 H     0.671123660     0.700929960     3.671372300 
H9 H     0.711568860     0.694617130     3.659477550 
H10 H     0.658321460     0.868097940     3.375073650 
H11 H     0.617763750     0.874015100     3.386414450 
H12 H     0.574822450     0.681529380     3.176566190 
H13 H     0.615371770     0.675754210     3.165182870 
H14 H     0.561908610     0.849222510     2.880453550 
H15 H     0.521185990     0.854348360     2.890994500 
H16 H     0.478762470     0.661579530     2.681870890 
H17 H     0.519414410     0.656796020     2.670958810 
H18 H     0.465552080     0.830241860     2.385810790 
H19 H     0.424679120     0.834094910     2.395644740 
H20 H     0.382984460     0.640980360     2.187438050 
H21 H     0.423681470     0.637751720     2.176667020 
H22 H     0.369167760     0.811225870     1.891082430 
H23 H     0.328200480     0.813122510     1.900522270 
H24 H     0.287548320     0.619694360     1.693780410 
H25 H     0.328146030     0.618782470     1.682310730 
H26 H     0.272080470     0.792347860     1.394108140 
H27 H     0.231117360     0.790502850     1.404465580 
H28 H     0.191779790     0.598726000     1.201314840 
H29 H     0.231671280     0.598841180     1.185060010 
H30 H     0.163749160     0.727555980     0.839822390 
H31 H     0.079221860     0.812233810     0.525163070 
H32 H    -0.002889260     0.906171680     0.159491890 
H33 H    -0.100488790     0.988306950    -0.133478490 
H34 H    -0.077483000     0.878000520     0.382721710 
H35 H     0.020788190     0.794721340     0.680508770 

#END
data_-176.783_gel25_2_9081 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.0047
_cell_length_b 23.7426
_cell_length_c 6.6593
_cell_angle_alpha 82.0524
_cell_angle_beta 100.6503
_cell_angle_gamma 58.4146
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.683812940     0.752965780     0.971478240 
C2 C     0.704028090     0.736797860     0.759732470 
C3 C     0.875493190     0.665848700     0.786699260 
C4 C     0.896914450     0.649132260     0.575821000 
C5 C     1.068287060     0.578194630     0.602795400 
C6 C     1.089139140     0.561453940     0.391803760 
C7 C     1.260487860     0.490547940     0.418472960 
C8 C     1.280504150     0.473750010     0.207371910 
C9 C     1.452004060     0.402930960     0.233655850 
C10 C     1.470944910     0.386048250     0.022437790 
C11 C     1.642928660     0.315415530     0.048371390 
C12 C     1.660617230     0.298418000    -0.162965570 
C13 C     1.833979690     0.228219800    -0.136862960 
C14 C     1.848504620     0.212180380    -0.349943390 
C15 C     2.174531010     0.140303020    -0.322532120 
C16 C     2.501968710     0.049300680    -0.281057620 
C17 C     2.625950130    -0.021784210    -0.249347070 
C18 C     2.807218410    -0.049385050    -0.235551960 
C19 C     2.866094740    -0.005706740    -0.253562770 
C20 C     2.745958010     0.064700080    -0.284977190 
C21 C     2.564073240     0.092571740    -0.298934720 
N1 N     2.014321160     0.145955420    -0.329572130 
N2 N     2.321731770     0.072827700    -0.293027590 
N3 N     3.058276580    -0.034650050    -0.238819540 
O1 O     2.186067350     0.189508240    -0.342127630 
O2 O     3.106222540     0.005048690    -0.254976920 
O3 O     3.159959220    -0.096969090    -0.211099110 
H1 H     0.560300570     0.803822840     0.947619960 
H2 H     0.675662800     0.715044610     1.073699120 
H3 H     0.801036980     0.752090350     1.058411980 
H4 H     0.707694290     0.776353290     0.658635010 
H5 H     0.582883750     0.739717610     0.673604760 
H6 H     0.872019280     0.626218430     0.887993390 
H7 H     0.996845370     0.662887860     0.872783600 
H8 H     0.900348660     0.688777740     0.474603470 
H9 H     0.775492500     0.652124300     0.489860730 
H10 H     1.065069370     0.538553620     0.704384780 
H11 H     1.189778400     0.575237290     0.688271430 
H12 H     1.092190280     0.601123760     0.290123710 
H13 H     0.967642310     0.564384890     0.306469400 
H14 H     1.257786170     0.450886570     0.520766330 
H15 H     1.382068940     0.487689110     0.503034950 
H16 H     1.282798090     0.513486040     0.104881540 
H17 H     1.159013100     0.476497750     0.123092430 
H18 H     1.450231490     0.363198370     0.337001450 
H19 H     1.573574950     0.400300550     0.316845760 
H20 H     1.471974440     0.425917120    -0.081241880 
H21 H     1.349639580     0.388423600    -0.060288450 
H22 H     1.642710030     0.275515120     0.153141610 
H23 H     1.764308270     0.313207930     0.129472240 
H24 H     1.659577970     0.338561010    -0.268182740 
H25 H     1.539761780     0.300132970    -0.243412940 
H26 H     1.837054770     0.187585740    -0.031350170 
H27 H     1.955008190     0.226846060    -0.061327720 
H28 H     1.848622700     0.251807640    -0.454604260 
H29 H     1.731230890     0.211935930    -0.429362360 
H30 H     2.010032530     0.104100320    -0.312739840 
H31 H     2.296755070     0.035972330    -0.278614140 
H32 H     2.578881100    -0.055470790    -0.235445040 
H33 H     2.903773860    -0.103870700    -0.211147340 
H34 H     2.796447250     0.097083390    -0.298284120 
H35 H     2.469116980     0.147006530    -0.323274570 

#END
data_-176.652_gel25_2_10617 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 42.6108
_cell_length_b 8.2383
_cell_length_c 4.5727
_cell_angle_alpha 74.6765
_cell_angle_beta 112.7748
_cell_angle_gamma 131.7202
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.285559440     0.381962500     0.408621840 
C2 C     0.324313950     0.421517950     0.688679860 
C3 C     0.364626760     0.523316150     0.589661220 
C4 C     0.403602420     0.563780860     0.868120810 
C5 C     0.443906650     0.665625480     0.769132240 
C6 C     0.482908950     0.706734510     1.048016300 
C7 C     0.523235470     0.808479940     0.949442700 
C8 C     0.562282210     0.850617460     1.228878400 
C9 C     0.602609510     0.951883430     1.130732450 
C10 C     0.641716920     0.995386580     1.410848640 
C11 C     0.681982150     1.095474080     1.312903670 
C12 C     0.721167580     1.140628450     1.593792770 
C13 C     0.761155250     1.237733050     1.494870030 
C14 C     0.799979010     1.282325150     1.779352120 
C15 C     0.841738510     1.237298500     1.607823600 
C16 C     0.893165000     1.263359020     1.421355420 
C17 C     0.932623240     1.411900420     1.338135030 
C18 C     0.948556510     1.340097250     1.241688390 
C19 C     0.924936700     1.117471100     1.227801350 
C20 C     0.885872010     0.967757240     1.308994050 
C21 C     0.869793200     1.039134310     1.405881120 
N1 N     0.838296740     1.371690280     1.690706930 
N2 N     0.879454830     1.349583080     1.515857070 
N3 N     0.941620020     1.040138430     1.125311290 
O1 O     0.814700170     1.039801660     1.616814980 
O2 O     0.920089250     0.843211940     1.115000860 
O3 O     0.976180430     1.177180170     1.055732480 
H1 H     0.257276000     0.309539260     0.485987720 
H2 H     0.294533430     0.534241610     0.283868720 
H3 H     0.274963320     0.272043620     0.236896660 
H4 H     0.314170460     0.267429670     0.813610710 
H5 H     0.333539080     0.527525650     0.860647280 
H6 H     0.374789930     0.677502230     0.464393750 
H7 H     0.355433670     0.417261280     0.417665340 
H8 H     0.393419370     0.409576570     0.993299780 
H9 H     0.412759300     0.669786710     1.039974300 
H10 H     0.454037670     0.819605640     0.643349690 
H11 H     0.434795170     0.559416480     0.597890850 
H12 H     0.472771830     0.552806530     1.173991810 
H13 H     0.492017070     0.813049940     1.219075670 
H14 H     0.533286070     0.962041660     0.822474990 
H15 H     0.514189440     0.701802740     0.779367860 
H16 H     0.552210770     0.697168170     1.356283790 
H17 H     0.571357530     0.957629770     1.398557460 
H18 H     0.612565550     1.104820370     1.001929630 
H19 H     0.593612100     0.844339790     0.962456660 
H20 H     0.631719380     0.842653970     1.540415380 
H21 H     0.650807150     1.103640840     1.578437700 
H22 H     0.691855170     1.247547160     1.181495600 
H23 H     0.673012280     0.986498320     1.147430680 
H24 H     0.711200930     0.988857300     1.726331230 
H25 H     0.730349760     1.250963470     1.758260570 
H26 H     0.771391260     1.389383890     1.361103000 
H27 H     0.752436790     1.125894380     1.336861800 
H28 H     0.790255770     1.131383890     1.910726530 
H29 H     0.810228810     1.396596280     1.941241230 
H30 H     0.861307640     1.534313590     1.680259260 
H31 H     0.899642920     1.513398030     1.517102560 
H32 H     0.950828130     1.585215040     1.349605320 
H33 H     0.978796580     1.452469560     1.177055790 
H34 H     0.868395690     0.796050290     1.295444100 
H35 H     0.839584850     0.925399410     1.469692450 

#END
data_-176.482_gel25_2_15883 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 5.6571
_cell_length_b 8.8425
_cell_length_c 26.9977
_cell_angle_alpha 106.3667
_cell_angle_beta 118.7786
_cell_angle_gamma 94.3971
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.074833920     0.434521910     0.734173110 
C2 C    -0.038876190     0.310300580     0.687438870 
C3 C     0.054505920     0.387248250     0.653510770 
C4 C     0.091390280     0.264041110     0.606692470 
C5 C     0.184849030     0.340980560     0.572794440 
C6 C     0.222644280     0.217686870     0.526153290 
C7 C     0.315971190     0.294405450     0.492191310 
C8 C     0.355208980     0.171036900     0.445827970 
C9 C     0.447892350     0.247453040     0.411710770 
C10 C     0.489039840     0.124011400     0.365712850 
C11 C     0.580144830     0.200094990     0.331307560 
C12 C     0.623592740     0.076590870     0.285743070 
C13 C     0.710717470     0.152549260     0.250786100 
C14 C     0.754025430     0.027069610     0.205681670 
C15 C     0.633741320     0.113248770     0.119330500 
C16 C     0.602217860     0.222156320     0.040547370 
C17 C     0.763489000     0.299718950     0.023854850 
C18 C     0.638368200     0.337929470    -0.027764820 
C19 C     0.348814650     0.298463150    -0.063306450 
C20 C     0.185325850     0.221778990    -0.047683260 
C21 C     0.310033320     0.183238360     0.004040540 
N1 N     0.832788430     0.096102430     0.171042410 
N2 N     0.745150630     0.188070290     0.093285560 
N3 N     0.214664960     0.338823610    -0.118094880 
O1 O     0.384885240     0.066299780     0.098140550 
O2 O    -0.040642730     0.302791950    -0.148453820 
O3 O     0.365934340     0.406394290    -0.130352510 
H1 H    -0.141166180     0.376407670     0.757755120 
H2 H     0.120677140     0.527017970     0.768419270 
H3 H    -0.231337720     0.497581500     0.712519200 
H4 H    -0.235688820     0.217130320     0.654520470 
H5 H     0.113584170     0.246101070     0.710052220 
H6 H     0.251410160     0.480608950     0.686424570 
H7 H    -0.098056720     0.451460030     0.630828420 
H8 H    -0.105525320     0.170716970     0.573804130 
H9 H     0.243911330     0.199883590     0.629416160 
H10 H     0.381458470     0.434553320     0.605685220 
H11 H     0.032040300     0.404804390     0.549936790 
H12 H     0.026129260     0.124026160     0.493292750 
H13 H     0.375592660     0.153972980     0.549049420 
H14 H     0.511987040     0.388475070     0.525058200 
H15 H     0.162522330     0.357573780     0.469086040 
H16 H     0.159406320     0.076765200     0.413039220 
H17 H     0.509068910     0.108134690     0.468991140 
H18 H     0.642990090     0.342302670     0.444498970 
H19 H     0.293308110     0.309572490     0.388261730 
H20 H     0.294330990     0.028809460     0.333072180 
H21 H     0.644474900     0.062386660     0.389236180 
H22 H     0.773917740     0.296067210     0.363907280 
H23 H     0.423726740     0.260554790     0.307375020 
H24 H     0.430428590    -0.019909610     0.253414650 
H25 H     0.781624900     0.016930790     0.309764750 
H26 H     0.903336030     0.249698230     0.282612570 
H27 H     0.550566780     0.208803570     0.225589630 
H28 H     0.561685450    -0.068643580     0.173212160 
H29 H     0.916279660    -0.030344020     0.229219350 
H30 H     1.036686140     0.136440350     0.187215320 
H31 H     0.954579540     0.222189540     0.114678810 
H32 H     0.989149190     0.330075320     0.051835500 
H33 H     0.759833930     0.397525870    -0.041059500 
H34 H    -0.038995250     0.192915000    -0.076358690 
H35 H     0.186554230     0.123805610     0.016816400 

#END
data_-176.482_gel25_2_8488 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 18.5259
_cell_length_b 5.6571
_cell_length_c 22.2795
_cell_angle_alpha 81.4923
_cell_angle_beta 97.7072
_cell_angle_gamma 151.582
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.200349340     1.878401470     0.265826820 
C2 C     1.122862060     1.469779250     0.312561030 
C3 C     1.233737850     1.607240190     0.346489150 
C4 C     1.157348810     1.200733880     0.393307430 
C5 C     1.268186310     1.338093510     0.427205460 
C6 C     1.191533580     0.930416680     0.473846590 
C7 C     1.302214160     1.067245530     0.507808590 
C8 C     1.225208740     0.657901590     0.554171890 
C9 C     1.335742100     0.794466650     0.588289110 
C10 C     1.258298180     0.382993720     0.634287000 
C11 C     1.368787080     0.520139530     0.668692310 
C12 C     1.290847260     0.106178750     0.714256780 
C13 C     1.401762640     0.246929220     0.749213760 
C14 C     1.321387210    -0.172818230     0.794318160 
C15 C     1.493917760     0.206003930     0.880669370 
C16 C     1.681608610     0.564250460     0.959452550 
C17 C     1.775863710     0.635667050     0.976145070 
C18 C     1.865694060     0.875419840     1.027764770 
C19 C     1.861769570     1.046575010     1.063306420 
C20 C     1.769462260     0.980011460     1.047683230 
C21 C     1.679197680     0.739681700     0.995959400 
N1 N     1.425059310    -0.044482740     0.828957430 
N2 N     1.594784220     0.319059140     0.906714330 
N3 N     1.956918630     1.301806530     1.118094880 
O1 O     1.468158870     0.314013480     0.901859340 
O2 O     1.951246080     1.449019740     1.148453840 
O3 O     2.036746900     1.353249050     1.130352520 
H1 H     1.118653080     1.770391010     0.242244800 
H2 H     1.258599200     1.960378460     0.231580660 
H3 H     1.285063060     2.224084650     0.287480760 
H4 H     1.062610260     1.387081290     0.345479440 
H5 H     1.036048990     1.124719800     0.289947650 
H6 H     1.294184700     1.690417870     0.313575350 
H7 H     1.320632200     1.952438760     0.369171530 
H8 H     1.096913070     1.117677240     0.426195760 
H9 H     1.070467380     0.855739700     0.370583700 
H10 H     1.328868250     1.422202190     0.394314690 
H11 H     1.354868000     1.682374300     0.450063150 
H12 H     1.130733460     0.845949740     0.506707130 
H13 H     1.104923340     0.586326060     0.450950430 
H14 H     1.363416840     1.153438370     0.474941700 
H15 H     1.388487970     1.410199960     0.530913880 
H16 H     1.163725840     0.570889320     0.586960650 
H17 H     1.139143150     0.315334450     0.531008690 
H18 H     1.397803500     0.883917670     0.555500910 
H19 H     1.421310810     1.135409810     0.611738190 
H20 H     1.195736960     0.292096900     0.666927680 
H21 H     1.173149900     0.042683850     0.610763640 
H22 H     1.432159550     0.614283140     0.636092590 
H23 H     1.453179630     0.857937590     0.692624880 
H24 H     1.226675230     0.009841600     0.746585190 
H25 H     1.207165270    -0.230834240     0.690235060 
H26 H     1.467085100     0.345757410     0.717387290 
H27 H     1.483213630     0.575843390     0.774410260 
H28 H     1.258143570    -0.267617690     0.826787670 
H29 H     1.240435680    -0.507313930     0.770780450 
H30 H     1.449224200    -0.127367060     0.812784510 
H31 H     1.607510080     0.211987570     0.885321070 
H32 H     1.778239280     0.501075540     0.948164400 
H33 H     1.938585110     0.932743200     1.041059450 
H34 H     1.769273870     1.117741060     1.076358680 
H35 H     1.606989100     0.684862650     0.983183530 

#END
data_-176.347_gel25_14_4535 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 28.9107
_cell_length_b 8.8814
_cell_length_c 9.0004
_cell_angle_alpha 90.0
_cell_angle_beta 79.7579
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.224518220     1.521322160     0.641264710 
C2 C    -0.179324750     1.486905340     0.529850540 
C3 C    -0.141095880     1.415866670     0.605012750 
C4 C    -0.095715570     1.381134580     0.494561480 
C5 C    -0.057494320     1.310174960     0.569715960 
C6 C    -0.012074730     1.276033450     0.459193670 
C7 C     0.026177850     1.205002030     0.534144760 
C8 C     0.071659110     1.171767410     0.423567730 
C9 C     0.109920190     1.100396730     0.498234390 
C10 C     0.155483800     1.068348420     0.387609060 
C11 C     0.193682460     0.996170290     0.461951290 
C12 C     0.239349120     0.965528590     0.351291850 
C13 C     0.277235590     0.891382720     0.425465680 
C14 C     0.322623650     0.862323100     0.312948740 
C15 C     0.359934110     0.636094710     0.395163660 
C16 C     0.406830180     0.437265800     0.499854430 
C17 C     0.444790780     0.415321380     0.576024230 
C18 C     0.458056600     0.272214710     0.611726720 
C19 C     0.433241790     0.149157870     0.571122310 
C20 C     0.395619830     0.168195610     0.495780490 
C21 C     0.382217640     0.311524750     0.459757710 
N1 N     0.359053700     0.789349540     0.380518800 
N2 N     0.395794500     0.585268210     0.468281880 
N3 N     0.447087350    -0.002985700     0.608806690 
O1 O     0.332368370     0.553079910     0.347664670 
O2 O     0.424549310    -0.109156670     0.571806570 
O3 O     0.480444690    -0.015137610     0.675259980 
H1 H    -0.251160920     1.572079880     0.584707930 
H2 H    -0.217797900     1.599474670     0.728997280 
H3 H    -0.239537680     1.418694180     0.697531390 
H4 H    -0.187211420     1.411229270     0.441388790 
H5 H    -0.165680000     1.590818050     0.472386920 
H6 H    -0.133197010     1.491485050     0.693652900 
H7 H    -0.154709660     1.311792770     0.662489580 
H8 H    -0.103636330     1.305548520     0.405953410 
H9 H    -0.082141300     1.485257290     0.437131540 
H10 H    -0.049640310     1.385599250     0.658547350 
H11 H    -0.071010200     1.205851080     0.626838900 
H12 H    -0.019930090     1.200722510     0.370281160 
H13 H     0.001434070     1.380423620     0.402173160 
H14 H     0.033922510     1.280052440     0.623424540 
H15 H     0.012751930     1.100294580     0.590662150 
H16 H     0.063904410     1.096993100     0.334100970 
H17 H     0.085106480     1.276585530     0.367301900 
H18 H     0.117525440     1.174784720     0.588220790 
H19 H     0.096580390     0.995149000     0.553777370 
H20 H     0.147855990     0.994467540     0.297296400 
H21 H     0.168903170     1.173758980     0.332537530 
H22 H     0.201140780     1.069460250     0.552958980 
H23 H     0.180428510     0.890174300     0.515948130 
H24 H     0.231825380     0.893100990     0.259792570 
H25 H     0.252796960     1.071786160     0.298064030 
H26 H     0.284997940     0.962477340     0.517582620 
H27 H     0.264391610     0.783636940     0.475566410 
H28 H     0.315318590     0.789531040     0.222203620 
H29 H     0.337090620     0.967835870     0.261917500 
H30 H     0.382423550     0.854396450     0.421236840 
H31 H     0.416636070     0.663948000     0.503059330 
H32 H     0.463942440     0.511912450     0.607281120 
H33 H     0.487122370     0.253866630     0.670228120 
H34 H     0.377151280     0.070042680     0.465973440 
H35 H     0.353158100     0.328334430     0.401395140 

#END
data_-176.347_gel25_14_25203 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 31.2216
_cell_length_b 8.8814
_cell_length_c 9.0004
_cell_angle_alpha 90.0
_cell_angle_beta 114.3243
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.224518210    -0.021322120    -0.807771680 
C2 C    -0.179324740     0.013094680    -0.828798930 
C3 C    -0.141095870     0.084133360    -0.677178970 
C4 C    -0.095715570     0.118865420    -0.696869650 
C5 C    -0.057494310     0.189825050    -0.545272660 
C6 C    -0.012074730     0.223966550    -0.564955800 
C7 C     0.026177850     0.294997970    -0.413499550 
C8 C     0.071659110     0.328232590    -0.433114070 
C9 C     0.109920190     0.399603270    -0.281925250 
C10 C     0.155483800     0.431651560    -0.301423370 
C11 C     0.193682460     0.503829700    -0.150683820 
C12 C     0.239349110     0.534471380    -0.170009970 
C13 C     0.277235580     0.608617250    -0.020063200 
C14 C     0.322623640     0.637676860    -0.041804030 
C15 C     0.359934100     0.863905260     0.115031830 
C16 C     0.406830170     1.062734190     0.313514750 
C17 C     0.444790770     1.084678620     0.465605740 
C18 C     0.458056600     1.227785290     0.527839890 
C19 C     0.433241780     1.350842130     0.437605860 
C20 C     0.395619820     1.331804390     0.287020130 
C21 C     0.382217630     1.188475240     0.224192960 
N1 N     0.359053690     0.710650430     0.098626140 
N2 N     0.395794490     0.914731770     0.259870830 
N3 N     0.447087340     1.502985710     0.502981370 
O1 O     0.332368360     0.946920070     0.012401370 
O2 O     0.424549300     1.609156690     0.420905180 
O3 O     0.480444680     1.515137620     0.636149340 
H1 H    -0.251160910    -0.072079840    -0.917613870 
H2 H    -0.217797880    -0.099474630    -0.706598470 
H3 H    -0.239537660     0.081305870    -0.781543900 
H4 H    -0.187211420     0.088770740    -0.933034030 
H5 H    -0.165679990    -0.090818040    -0.858973060 
H6 H    -0.133197000     0.008514980    -0.572741090 
H7 H    -0.154709650     0.188207270    -0.646929690 
H8 H    -0.103636330     0.194451480    -0.801319240 
H9 H    -0.082141300     0.014742710    -0.727151070 
H10 H    -0.049640300     0.114400780    -0.440733250 
H11 H    -0.071010190     0.294148960    -0.515181470 
H12 H    -0.019930090     0.299277490    -0.669579030 
H13 H     0.001434070     0.119576370    -0.594958720 
H14 H     0.033922520     0.219947570    -0.308730440 
H15 H     0.012751940     0.399705440    -0.383833970 
H16 H     0.063904400     0.403006890    -0.538090230 
H17 H     0.085106470     0.223414450    -0.462485180 
H18 H     0.117525440     0.325215280    -0.176728360 
H19 H     0.096580390     0.504851010    -0.253061860 
H20 H     0.147855970     0.505532430    -0.406991670 
H21 H     0.168903160     0.326240990    -0.329656190 
H22 H     0.201140780     0.430539740    -0.044759490 
H23 H     0.180428510     0.609825700    -0.123194870 
H24 H     0.231825360     0.606898970    -0.276556730 
H25 H     0.252796940     0.428213790    -0.196342130 
H26 H     0.284997930     0.537522640     0.087578440 
H27 H     0.264391610     0.716363040     0.004349600 
H28 H     0.315318570     0.710468920    -0.147159270 
H29 H     0.337090600     0.532164070    -0.063901350 
H30 H     0.382423540     0.645603510     0.186083870 
H31 H     0.416636060     0.836051970     0.336331410 
H32 H     0.463942440     0.988087540     0.535165940 
H33 H     0.487122370     1.246133370     0.644472830 
H34 H     0.377151270     1.429957330     0.220276000 
H35 H     0.353158090     1.171665560     0.107711300 

#END
data_-176.258_gel25_2_19269 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.4123
_cell_length_b 29.8251
_cell_length_c 9.1694
_cell_angle_alpha 54.1292
_cell_angle_beta 150.8399
_cell_angle_gamma 109.263
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.108077230     0.254726630    -0.719441600 
C2 C     0.155072010     0.304276680    -0.843654990 
C3 C     0.270776920     0.337578840    -0.683552440 
C4 C     0.318826950     0.387198930    -0.805762880 
C5 C     0.434594910     0.420470870    -0.645573690 
C6 C     0.483476040     0.469914450    -0.766844010 
C7 C     0.599121670     0.503254710    -0.607065660 
C8 C     0.649325340     0.552420450    -0.726781210 
C9 C     0.764367310     0.585922010    -0.568078390 
C10 C     0.816325050     0.634721940    -0.685708810 
C11 C     0.929878580     0.668518290    -0.529147750 
C12 C     0.983954400     0.716883980    -0.644242500 
C13 C     1.093734770     0.751234480    -0.492210050 
C14 C     1.147299680     0.799166320    -0.609331810 
C15 C     1.072027040     0.885084290    -0.687885840 
C16 C     1.084670680     0.963112990    -0.646495120 
C17 C     1.261088170     0.979050660    -0.406388220 
C18 C     1.161367300     1.030533650    -0.522354210 
C19 C     0.882309860     1.066698180    -0.882139630 
C20 C     0.704210930     1.051826250    -1.124170710 
C21 C     0.803441230     1.000242390    -1.008927980 
N1 N     1.247939630     0.833294700    -0.473207420 
N2 N     1.202177990     0.910460060    -0.507158400 
N3 N     0.775092800     1.121342270    -1.006819150 
O1 O     0.826909860     0.906893730    -1.005961400 
O2 O     0.528497830     1.152257060    -1.324837850 
O3 O     0.938613040     1.132929930    -0.785307280 
H1 H     0.025836140     0.231654500    -0.837208200 
H2 H     0.297327830     0.218811150    -0.399306860 
H3 H    -0.034690170     0.275339820    -0.823744560 
H4 H    -0.036142790     0.338854220    -1.165107280 
H5 H     0.293239400     0.282701770    -0.744194220 
H6 H     0.462101820     0.303002950    -0.361802230 
H7 H     0.132538490     0.359223350    -0.783143700 
H8 H     0.127482180     0.421748360    -1.127470730 
H9 H     0.457009370     0.365511510    -0.706132110 
H10 H     0.625650590     0.385914230    -0.323908750 
H11 H     0.296155290     0.442299220    -0.745936950 
H12 H     0.292494650     0.504442070    -1.088490470 
H13 H     0.622048150     0.448045490    -0.666196590 
H14 H     0.789630940     0.468712860    -0.285483980 
H15 H     0.460094230     0.525343970    -0.708935980 
H16 H     0.458979090     0.586886830    -1.048319420 
H17 H     0.788762950     0.530268780    -0.624168020 
H18 H     0.954051160     0.551445190    -0.246636530 
H19 H     0.624263770     0.608375380    -0.672444580 
H20 H     0.626937670     0.669055750    -1.007050850 
H21 H     0.957293390     0.612186540    -0.579891600 
H22 H     1.118404800     0.634211360    -0.207953100 
H23 H     0.788007500     0.691486390    -0.637467360 
H24 H     0.795876040     0.750925710    -0.965232910 
H25 H     1.127477880     0.693815110    -0.533349940 
H26 H     1.281542540     0.717690000    -0.171358690 
H27 H     0.948323600     0.775547950    -0.609631680 
H28 H     0.960180240     0.833339540    -0.928702600 
H29 H     1.295480710     0.776558750    -0.491945600 
H30 H     1.449462820     0.816599930    -0.211236470 
H31 H     1.406414590     0.888584730    -0.243317590 
H32 H     1.478408570     0.950587250    -0.126270060 
H33 H     1.294662860     1.043250420    -0.340640580 
H34 H     0.488675460     1.080971950    -1.401688510 
H35 H     0.668363590     0.988045330    -1.192821280 

#END
data_-176.233_gel25_14_17443 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 23.4234
_cell_length_b 5.599
_cell_length_c 17.9347
_cell_angle_alpha 90.0
_cell_angle_beta 112.24
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.765688530     2.287771610     0.038654090 
C2 C     0.717800020     2.127809930     0.052801330 
C3 C     0.682579740     1.969322580    -0.019597100 
C4 C     0.634600500     1.808392070    -0.006039530 
C5 C     0.599410820     1.649893360    -0.078404550 
C6 C     0.551610300     1.488426050    -0.064635180 
C7 C     0.516355770     1.329883520    -0.136954370 
C8 C     0.468835420     1.167569560    -0.122882850 
C9 C     0.433424260     1.009283270    -0.195203010 
C10 C     0.386272340     0.845847100    -0.180746650 
C11 C     0.350571500     0.688459320    -0.253177900 
C12 C     0.303856410     0.523660160    -0.238277250 
C13 C     0.267603400     0.369038730    -0.311164890 
C14 C     0.221363340     0.205108190    -0.294833600 
C15 C     0.133085570     0.146509320    -0.422314170 
C16 C     0.052238490     0.018675830    -0.554134630 
C17 C     0.034465440    -0.169710000    -0.610197720 
C18 C    -0.018107480    -0.153023990    -0.679434960 
C19 C    -0.053526730     0.053848370    -0.693140150 
C20 C    -0.036844140     0.242215100    -0.638557080 
C21 C     0.015837430     0.226129130    -0.569050450 
N1 N     0.185473920     0.058583350    -0.363933670 
N2 N     0.105892670    -0.012866480    -0.485952860 
N3 N    -0.109322080     0.072890450    -0.766520580 
O1 O     0.112258740     0.343253430    -0.418360720 
O2 O    -0.139546300     0.257298690    -0.777022560 
O3 O    -0.122498900    -0.096995550    -0.813170530 
H1 H     0.790179780     2.398660900     0.091262410 
H2 H     0.800026200     2.181113650     0.025770490 
H3 H     0.743923850     2.407041840    -0.012658650 
H4 H     0.684829530     2.238651520     0.067350750 
H5 H     0.740564030     2.014597090     0.105663640 
H6 H     0.715544940     1.858407310    -0.034245430 
H7 H     0.659745280     2.082486150    -0.072533420 
H8 H     0.601661400     1.919381400     0.008616310 
H9 H     0.657477430     1.695371350     0.046911690 
H10 H     0.632353110     1.539256810    -0.093177660 
H11 H     0.576397910     1.762853670    -0.131323050 
H12 H     0.518698820     1.599021440    -0.049789470 
H13 H     0.574662050     1.375427660    -0.011733450 
H14 H     0.549274900     1.219869190    -0.151990640 
H15 H     0.493091950     1.442835750    -0.189792510 
H16 H     0.435995970     1.277512510    -0.107671100 
H17 H     0.492156870     1.054372480    -0.070121070 
H18 H     0.466264750     0.900139660    -0.210693610 
H19 H     0.409813110     1.122452150    -0.247859360 
H20 H     0.353582330     0.954874200    -0.164938970 
H21 H     0.409956130     0.732060870    -0.128266190 
H22 H     0.383221640     0.580403920    -0.269397340 
H23 H     0.326472890     0.802144060    -0.305486020 
H24 H     0.271483200     0.631627060    -0.221532620 
H25 H     0.328039910     0.408667100    -0.186286260 
H26 H     0.299462750     0.260598650    -0.328724290 
H27 H     0.242226740     0.483020300    -0.362636660 
H28 H     0.188841550     0.312047340    -0.278623190 
H29 H     0.245033040     0.085111070    -0.244463280 
H30 H     0.201316240    -0.104991690    -0.369277640 
H31 H     0.127079080    -0.171295310    -0.483080260 
H32 H     0.062358490    -0.330364440    -0.599038680 
H33 H    -0.032236130    -0.296348210    -0.722959460 
H34 H    -0.065456380     0.400190230    -0.651153110 
H35 H     0.029440540     0.370350730    -0.526107430 

#END
data_-176.227_gel25_14_8972 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 62.5069
_cell_length_b 4.5827
_cell_length_c 15.9526
_cell_angle_alpha 90.0
_cell_angle_beta 151.3197
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.715465070     0.414226260     0.959733100 
C2 C     0.677503760     0.246217960     0.871316160 
C3 C     0.635609380     0.431340460     0.740437740 
C4 C     0.597411500     0.265230400     0.651103910 
C5 C     0.555526010     0.450271640     0.520219390 
C6 C     0.517302670     0.283516790     0.430520260 
C7 C     0.475397020     0.468267150     0.299651570 
C8 C     0.437130320     0.300615060     0.209362900 
C9 C     0.395227010     0.485173200     0.078742510 
C10 C     0.356900750     0.316387170    -0.012333280 
C11 C     0.315063480     0.501105320    -0.142238580 
C12 C     0.276660130     0.331013630    -0.234276180 
C13 C     0.235104170     0.517213810    -0.362171710 
C14 C     0.197092420     0.342595170    -0.453152430 
C15 C     0.153465950     0.675781000    -0.514742580 
C16 C     0.099788940     1.022039690    -0.630939800 
C17 C     0.058804920     1.165964120    -0.783276120 
C18 C     0.042040640     1.350377230    -0.780048970 
C19 C     0.066356090     1.392307660    -0.623172650 
C20 C     0.106927420     1.252294440    -0.471050420 
C21 C     0.123843530     1.067158550    -0.473773860 
N1 N     0.157313110     0.516670440    -0.573725210 
N2 N     0.114253170     0.840077190    -0.645725870 
N3 N     0.048796280     1.587938700    -0.618748050 
O1 O     0.181379430     0.671270260    -0.363388810 
O2 O     0.070967880     1.620917020    -0.478710090 
O3 O     0.012910810     1.707345750    -0.755583810 
H1 H     0.744906540     0.276957200     1.052231310 
H2 H     0.705367190     0.495246420     0.863347120 
H3 H     0.725396490     0.602891200     1.031553000 
H4 H     0.688799530     0.161961630     0.970866560 
H5 H     0.668978980     0.054590110     0.804104660 
H6 H     0.624291370     0.515951340     0.640793040 
H7 H     0.644101300     0.623127210     0.807610540 
H8 H     0.608749310     0.180649680     0.750794110 
H9 H     0.588955770     0.073487500     0.584022360 
H10 H     0.544238020     0.535387390     0.420728750 
H11 H     0.563939280     0.641655000     0.587328700 
H12 H     0.528597990     0.198162930     0.530000680 
H13 H     0.508891620     0.092252210     0.363360090 
H14 H     0.464184600     0.554496180     0.200500010 
H15 H     0.483750970     0.658933600     0.366895000 
H16 H     0.448366510     0.213825280     0.308507720 
H17 H     0.428743680     0.110279860     0.141886350 
H18 H     0.384100980     0.573215630    -0.019953360 
H19 H     0.403543100     0.674627910     0.146365980 
H20 H     0.368073490     0.227344860     0.086356630 
H21 H     0.348484870     0.127586130    -0.080506960 
H22 H     0.304007740     0.591883260    -0.240397790 
H23 H     0.323369940     0.688549760    -0.073888880 
H24 H     0.287817900     0.238648020    -0.136063490 
H25 H     0.268129130     0.144628930    -0.303738590 
H26 H     0.223664060     0.611768210    -0.460869670 
H27 H     0.243201920     0.699443650    -0.292708050 
H28 H     0.207993580     0.251807880    -0.355850270 
H29 H     0.187450660     0.160470730    -0.526702090 
H30 H     0.133547360     0.525931290    -0.699858380 
H31 H     0.093439290     0.827612010    -0.766764570 
H32 H     0.040066330     1.132048170    -0.905037310 
H33 H     0.010627910     1.462238300    -0.896079380 
H34 H     0.124907400     1.289957450    -0.351544460 
H35 H     0.155220590     0.956881060    -0.357138930 

#END
data_-176.048_gel25_14_20060 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 28.6288
_cell_length_b 4.4817
_cell_length_c 18.1776
_cell_angle_alpha 90.0
_cell_angle_beta 83.3194
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.692731930    -0.289287260     0.397740870 
C2 C     0.658864210    -0.478356110     0.449802080 
C3 C     0.616444680    -0.301883280     0.485771900 
C4 C     0.582314350    -0.489047430     0.537902040 
C5 C     0.539900120    -0.312647590     0.573835150 
C6 C     0.505714200    -0.500415670     0.625734890 
C7 C     0.463289790    -0.324335450     0.661744750 
C8 C     0.429012200    -0.512934130     0.713282800 
C9 C     0.386618120    -0.337101000     0.749489240 
C10 C     0.352216830    -0.526745010     0.800551230 
C11 C     0.309945760    -0.350838360     0.837134650 
C12 C     0.275390290    -0.541682300     0.887630940 
C13 C     0.233522990    -0.364423490     0.924966490 
C14 C     0.199354710    -0.559734000     0.974938990 
C15 C     0.163171950    -0.248765690     1.077346280 
C16 C     0.114288000     0.077551730     1.168414610 
C17 C     0.070161600     0.217483010     1.182619240 
C18 C     0.059114660     0.388719610     1.245455970 
C19 C     0.092399620     0.421306320     1.294886720 
C20 C     0.136222940     0.285012260     1.281972390 
C21 C     0.147427120     0.113076880     1.219029030 
N1 N     0.159501930    -0.394699580     1.012159110 
N2 N     0.122536480    -0.090925470     1.103758650 
N3 N     0.080938450     0.602961010     1.361622010 
O1 O     0.198303630    -0.258893430     1.109129350 
O2 O     0.110965740     0.627959160     1.404086950 
O3 O     0.041932850     0.719479350     1.371057100 
H1 H     0.722626250    -0.420734070     0.372776850 
H2 H     0.675030450    -0.195704710     0.352762490 
H3 H     0.706618720    -0.102653860     0.427371980 
H4 H     0.677706040    -0.574762180     0.493303800 
H5 H     0.646414850    -0.667642570     0.419198510 
H6 H     0.597576640    -0.205116770     0.442272900 
H7 H     0.628867990    -0.112458140     0.516457410 
H8 H     0.601200180    -0.585773810     0.581372380 
H9 H     0.569924520    -0.678412460     0.507170690 
H10 H     0.521067140    -0.215370140     0.530371820 
H11 H     0.552267020    -0.123696290     0.604727790 
H12 H     0.524551550    -0.597926750     0.669160670 
H13 H     0.493342560    -0.689232750     0.594794190 
H14 H     0.444540060    -0.225922130     0.618327700 
H15 H     0.475636200    -0.136201510     0.692938810 
H16 H     0.447778370    -0.611895070     0.756603800 
H17 H     0.416617210    -0.700711690     0.682010380 
H18 H     0.367969420    -0.236852210     0.706191420 
H19 H     0.398987400    -0.150321300     0.781109160 
H20 H     0.370898320    -0.627967380     0.843668140 
H21 H     0.339718740    -0.712836200     0.768821040 
H22 H     0.291393770    -0.247846400     0.794094450 
H23 H     0.322398080    -0.166274480     0.869360540 
H24 H     0.294019400    -0.646206790     0.930341900 
H25 H     0.262663760    -0.725143170     0.855254750 
H26 H     0.214649780    -0.257834750     0.882846300 
H27 H     0.245985210    -0.185619630     0.958744010 
H28 H     0.217710120    -0.662700850     1.017786800 
H29 H     0.185435720    -0.739044500     0.942988650 
H30 H     0.129881670    -0.381133480     0.987477920 
H31 H     0.095466760    -0.097764660     1.072938550 
H32 H     0.044418070     0.190921230     1.143773790 
H33 H     0.025370870     0.497394570     1.256980820 
H34 H     0.161210010     0.315147800     1.321571960 
H35 H     0.181211110     0.005853130     1.208158680 

#END
data_-175.911_gel25_2_21899 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 27.9805
_cell_length_b 8.4667
_cell_length_c 8.061
_cell_angle_alpha 113.4326
_cell_angle_beta 61.9263
_cell_angle_gamma 138.1317
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.206318180     1.582953560     0.763817910 
C2 C     1.198491340     1.692993430     0.678716070 
C3 C     1.123771490     1.625274830     0.772926020 
C4 C     1.115338520     1.734235350     0.688699900 
C5 C     1.040630060     1.666455280     0.782835340 
C6 C     1.032174520     1.774846940     0.697969840 
C7 C     0.957512030     1.707343720     0.791997100 
C8 C     0.948998270     1.814794770     0.706189330 
C9 C     0.874443650     1.747968660     0.800317180 
C10 C     0.865842350     1.854159070     0.713292980 
C11 C     0.791499200     1.788628740     0.807986390 
C12 C     0.782778400     1.893289570     0.719533110 
C13 C     0.708887380     1.830378170     0.816191300 
C14 C     0.701231220     1.936019960     0.725068950 
C15 C     0.626077410     2.019463940     0.971496120 
C16 C     0.530332160     2.035407030     1.201653180 
C17 C     0.455097930     1.916705220     1.250554290 
C18 C     0.426301430     2.002580100     1.402070630 
C19 C     0.472952050     2.209412540     1.506459630 
C20 C     0.547478470     2.329644670     1.460660510 
C21 C     0.576562850     2.244105650     1.308798240 
N1 N     0.631711550     1.881750000     0.816786590 
N2 N     0.554794880     1.936658660     1.046923180 
N3 N     0.442750670     2.301374730     1.667535340 
O1 O     0.678404590     2.197293590     1.035077140 
O2 O     0.485121870     2.483663320     1.756983040 
O3 O     0.376772160     2.190363110     1.703427140 
H1 H     1.260068550     1.633890190     0.693861870 
H2 H     1.162288000     1.388947570     0.750689320 
H3 H     1.202126330     1.639714700     0.913981810 
H4 H     1.244166510     1.886870240     0.689848680 
H5 H     1.204772500     1.638153990     0.527487200 
H6 H     1.078010380     1.431226580     0.761971950 
H7 H     1.117449960     1.680222520     0.924293220 
H8 H     1.161112130     1.928240620     0.699664090 
H9 H     1.121687140     1.679233060     0.537351680 
H10 H     0.994846090     1.472433910     0.772241160 
H11 H     1.034338570     1.721955710     0.934099360 
H12 H     1.077991880     1.968851840     0.708397560 
H13 H     1.038432370     1.719164970     0.546725310 
H14 H     0.911678680     1.513307920     0.782173370 
H15 H     0.951362760     1.763846080     0.943101630 
H16 H     0.994916620     2.008786510     0.715620660 
H17 H     0.955019700     1.757849060     0.555152400 
H18 H     0.828494400     1.553941900     0.791751670 
H19 H     0.868591540     1.806081300     0.951136960 
H20 H     0.911945640     2.048089690     0.721153690 
H21 H     0.871408980     1.795209700     0.562612070 
H22 H     0.745319470     1.594687390     0.801330640 
H23 H     0.786177390     1.849251500     0.958290070 
H24 H     0.829226310     2.087026740     0.725058100 
H25 H     0.787559170     1.831222370     0.569411220 
H26 H     0.661920730     1.636948020     0.812203740 
H27 H     0.704672980     1.896934710     0.964919930 
H28 H     0.747120330     2.128937340     0.731335820 
H29 H     0.703932240     1.870742620     0.576519990 
H30 H     0.587213730     1.735892330     0.768243960 
H31 H     0.515553630     1.787323200     0.983004880 
H32 H     0.419112520     1.755520890     1.168403450 
H33 H     0.368636640     1.913054410     1.441104160 
H34 H     0.582088070     2.489789210     1.544850250 
H35 H     0.634177460     2.335026960     1.271313570 

#END
data_-175.751_gel25_15_84680 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 77.9122
_cell_length_b 4.7016
_cell_length_c 17.0128
_cell_angle_alpha 90.0
_cell_angle_beta 133.6514
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.370857600    -0.850526920     0.616395520 
C2 C     0.347766110    -0.979573360     0.574364220 
C3 C     0.328694870    -0.756487650     0.531425710 
C4 C     0.305511960    -0.883387350     0.489070770 
C5 C     0.286444610    -0.660373390     0.446107830 
C6 C     0.263242320    -0.787724690     0.403408210 
C7 C     0.244158540    -0.564998360     0.360460410 
C8 C     0.220925970    -0.692943490     0.317220210 
C9 C     0.201836730    -0.470510490     0.274470920 
C10 C     0.178563780    -0.599188410     0.230516890 
C11 C     0.159504170    -0.376909540     0.188323230 
C12 C     0.136180690    -0.506408390     0.143509770 
C13 C     0.117275630    -0.283560910     0.102841240 
C14 C     0.094088290    -0.417714840     0.058035240 
C15 C     0.075346740    -0.086345940     0.091512460 
C16 C     0.051878590     0.279384860     0.091481320 
C17 C     0.032993680     0.473439040     0.024790120 
C18 C     0.026287470     0.641950880     0.066321200 
C19 C     0.038524250     0.617204560     0.175699190 
C20 C     0.057238450     0.426836800     0.243098720 
C21 C     0.064012510     0.257454140     0.201744550 
N1 N     0.075897180    -0.209171240     0.020370310 
N2 N     0.057480420     0.117801310     0.043059810 
N3 N     0.031523470     0.795574370     0.220338760 
O1 O     0.088985920    -0.151567140     0.187117220 
O2 O     0.042642670     0.769397670     0.316960770 
O3 O     0.014934230     0.960791800     0.158321080 
H1 H     0.384137690    -1.014322260     0.646396700 
H2 H     0.367815750    -0.733040480     0.552172670 
H3 H     0.378476360    -0.701888740     0.683060110 
H4 H     0.351394770    -1.101231930     0.639487990 
H5 H     0.340836370    -1.132722030     0.509617460 
H6 H     0.325060550    -0.634457050     0.466279950 
H7 H     0.335608910    -0.603179930     0.596196310 
H8 H     0.309157420    -1.005404730     0.554232830 
H9 H     0.298617970    -1.036685200     0.424336080 
H10 H     0.282833220    -0.537926880     0.381102290 
H11 H     0.293308130    -0.507439410     0.510891860 
H12 H     0.266854260    -0.910389840     0.468373910 
H13 H     0.256382740    -0.940522770     0.338586940 
H14 H     0.240603110    -0.441631990     0.295750990 
H15 H     0.250974640    -0.412818760     0.425378310 
H16 H     0.224486170    -0.816830880     0.381842370 
H17 H     0.214099940    -0.844713160     0.252169980 
H18 H     0.198352850    -0.345611880     0.210207790 
H19 H     0.208606100    -0.319658710     0.339666830 
H20 H     0.182058540    -0.725017630     0.294623990 
H21 H     0.171755960    -0.749199920     0.165027540 
H22 H     0.156096130    -0.249647390     0.124680730 
H23 H     0.166225040    -0.228289690     0.253993680 
H24 H     0.139621020    -0.635169260     0.206922750 
H25 H     0.129364870    -0.653582920     0.077253050 
H26 H     0.113715830    -0.152585630     0.039571480 
H27 H     0.123777040    -0.140431700     0.169310010 
H28 H     0.097420540    -0.544639750     0.121128650 
H29 H     0.086765760    -0.559308680    -0.009960700 
H30 H     0.064330140    -0.149748140    -0.058144650 
H31 H     0.047180600     0.155158200    -0.036831590 
H32 H     0.023550900     0.491384840    -0.060405040 
H33 H     0.011826630     0.791821010     0.015984320 
H34 H     0.066340480     0.413252290     0.327652260 
H35 H     0.078469110     0.108799230     0.252801370 

#END
data_-175.739_gel25_14_7462 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 29.8907
_cell_length_b 4.4881
_cell_length_c 17.244
_cell_angle_alpha 90.0
_cell_angle_beta 71.8444
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.269198590     0.235301010     0.320743420 
C2 C     0.307066020     0.431449230     0.337351850 
C3 C     0.351070940     0.257183560     0.337441440 
C4 C     0.389196110     0.451399890     0.353913610 
C5 C     0.433192990     0.277197450     0.353970000 
C6 C     0.471354950     0.471937060     0.370148180 
C7 C     0.515368910     0.298072830     0.370265160 
C8 C     0.553592620     0.493516020     0.385980160 
C9 C     0.597593780     0.319960860     0.386316440 
C10 C     0.635901640     0.516281730     0.401419950 
C11 C     0.679813510     0.342787830     0.402248300 
C12 C     0.718228280     0.540108100     0.416619350 
C13 C     0.761804300     0.365569400     0.418601310 
C14 C     0.799808240     0.567267560     0.432717940 
C15 C     0.842875740     0.279536270     0.507665280 
C16 C     0.897384590    -0.029414460     0.559806160 
C17 C     0.941349490    -0.173925270     0.535838670 
C18 C     0.956919700    -0.328643820     0.591792160 
C19 C     0.928386960    -0.339854160     0.672727460 
C20 C     0.884816000    -0.198656900     0.697775520 
C21 C     0.869084990    -0.043240240     0.641847430 
N1 N     0.841435380     0.405290990     0.436206550 
N2 N     0.884392850     0.121444310     0.499492710 
N3 N     0.944658650    -0.503909890     0.732400240 
O1 O     0.811184540     0.306160430     0.571829060 
O2 O     0.918753460    -0.510255820     0.803200380 
O3 O     0.983281230    -0.625406360     0.707952220 
H1 H     0.238236090     0.365273070     0.320919450 
H2 H     0.282558130     0.125438020     0.261319630 
H3 H     0.257615900     0.060921030     0.367045640 
H4 H     0.292476720     0.543937730     0.396303900 
H5 H     0.317169790     0.608492700     0.291360680 
H6 H     0.365685200     0.144331430     0.278475130 
H7 H     0.340999070     0.080020140     0.383493020 
H8 H     0.374561990     0.564207550     0.412868670 
H9 H     0.399231320     0.628497280     0.307848640 
H10 H     0.447774690     0.163854210     0.295082340 
H11 H     0.423194530     0.100553690     0.400166160 
H12 H     0.456766460     0.585503020     0.428997640 
H13 H     0.481353760     0.648432330     0.323902390 
H14 H     0.529870270     0.183629400     0.311524330 
H15 H     0.505417360     0.122325500     0.416726350 
H16 H     0.539068600     0.608480510     0.444629190 
H17 H     0.563584320     0.668875710     0.339402900 
H18 H     0.612001750     0.203745390     0.327826120 
H19 H     0.587658350     0.145689490     0.433196170 
H20 H     0.621449060     0.633421380     0.459740250 
H21 H     0.645952190     0.689808690     0.354324560 
H22 H     0.694141520     0.223935460     0.344161160 
H23 H     0.669852380     0.170914900     0.449764580 
H24 H     0.703801440     0.660407780     0.474418180 
H25 H     0.728442350     0.710781820     0.368720820 
H26 H     0.776513500     0.243333240     0.361207500 
H27 H     0.751975710     0.199881080     0.467557340 
H28 H     0.785656430     0.685998180     0.490430900 
H29 H     0.811212970     0.733680830     0.384221180 
H30 H     0.868317390     0.378447590     0.384323290 
H31 H     0.908324500     0.113685850     0.443435110 
H32 H     0.963370090    -0.164079400     0.472600110 
H33 H     0.990590640    -0.440622750     0.574159380 
H34 H     0.863588400    -0.212002860     0.761136880 
H35 H     0.835425280     0.067490740     0.660200520 

#END
data_-175.735_gel25_2_2253 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 31.4343
_cell_length_b 8.3361
_cell_length_c 4.5967
_cell_angle_alpha 82.665
_cell_angle_beta 103.9501
_cell_angle_gamma 105.7763
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.201809790     0.247587480     0.462685730 
C2 C     0.162545940     0.129618050     0.265499660 
C3 C     0.122261190     0.054995960     0.414789400 
C4 C     0.082774760    -0.063074070     0.219263050 
C5 C     0.042497430    -0.137614900     0.368469190 
C6 C     0.002972890    -0.255169660     0.172186410 
C7 C    -0.037326020    -0.329888530     0.321100420 
C8 C    -0.076912750    -0.446632050     0.123742230 
C9 C    -0.117206210    -0.521802060     0.272529590 
C10 C    -0.156876900    -0.637476730     0.073800410 
C11 C    -0.197091650    -0.713508180     0.222950890 
C12 C    -0.236868190    -0.827911360     0.022627330 
C13 C    -0.276761240    -0.905654670     0.173852040 
C14 C    -0.316192970    -1.018983640    -0.030750990 
C15 C    -0.355162000    -1.242014060     0.287753370 
C16 C    -0.404597560    -1.438055950     0.603885420 
C17 C    -0.444890900    -1.463959610     0.705519410 
C18 C    -0.458733230    -1.602108440     0.892526360 
C19 C    -0.432150150    -1.716154660     0.979729500 
C20 C    -0.392210050    -1.693079110     0.881980500 
C21 C    -0.378221640    -1.554714780     0.694387940 
N1 N    -0.354383730    -1.096848780     0.110292030 
N2 N    -0.393136320    -1.295506240     0.416044280 
N3 N    -0.446602580    -1.862901570     1.178401380 
O1 O    -0.325778370    -1.317060880     0.326528300 
O2 O    -0.422479280    -1.961051300     1.251755690 
O3 O    -0.482022290    -1.878867110     1.259731700 
H1 H     0.230058540     0.299184910     0.350635120 
H2 H     0.191111260     0.352376270     0.517783260 
H3 H     0.214562570     0.182598640     0.674529040 
H4 H     0.174405040     0.028020110     0.208062340 
H5 H     0.151183100     0.196635360     0.052003920 
H6 H     0.110382790     0.156596170     0.472559260 
H7 H     0.133593920    -0.012201950     0.628433740 
H8 H     0.094673060    -0.164610360     0.161537540 
H9 H     0.071478440     0.004225560     0.005690570 
H10 H     0.030655590    -0.036089620     0.426795670 
H11 H     0.053750750    -0.205284170     0.581681760 
H12 H     0.014819000    -0.356614420     0.113615910 
H13 H    -0.008278200    -0.187389050    -0.040919470 
H14 H    -0.049078410    -0.228455660     0.380654720 
H15 H    -0.026132950    -0.398251250     0.533618600 
H16 H    -0.065143810    -0.547858580     0.063618450 
H17 H    -0.088138110    -0.378081930    -0.088505880 
H18 H    -0.128849470    -0.420616120     0.334054990 
H19 H    -0.106053050    -0.591152410     0.483920080 
H20 H    -0.145199930    -0.738273220     0.011261490 
H21 H    -0.168128850    -0.567854250    -0.137084180 
H22 H    -0.208629920    -0.612866050     0.287404520 
H23 H    -0.185952680    -0.784273170     0.432500240 
H24 H    -0.225248850    -0.927842160    -0.043416590 
H25 H    -0.248231000    -0.756764160    -0.186166390 
H26 H    -0.288634270    -0.807002820     0.241966390 
H27 H    -0.265848030    -0.980025840     0.378402360 
H28 H    -0.304818170    -1.119173510    -0.095459380 
H29 H    -0.328643320    -0.948625030    -0.236413890 
H30 H    -0.379289300    -1.038271600     0.083530740 
H31 H    -0.415377490    -1.223622350     0.368817470 
H32 H    -0.465411310    -1.374387740     0.636452470 
H33 H    -0.489585670    -1.623386020     0.972197100 
H34 H    -0.372412710    -1.784229110     0.954183060 
H35 H    -0.347374110    -1.534895250     0.616488380 

#END
data_-175.393_gel25_15_9029 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 15.6982
_cell_length_b 4.6184
_cell_length_c 69.9066
_cell_angle_alpha 90.0
_cell_angle_beta 59.601
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.269561620     1.399225640     0.608765710 
C2 C    -0.183320120     1.552477530     0.589099950 
C3 C    -0.127538160     1.357116800     0.568755920 
C4 C    -0.041176710     1.508435050     0.548979100 
C5 C     0.014559070     1.313160230     0.528639500 
C6 C     0.100670150     1.465134350     0.508849960 
C7 C     0.156519240     1.270135540     0.488498870 
C8 C     0.242234740     1.423024830     0.468688050 
C9 C     0.298331640     1.228197000     0.448335900 
C10 C     0.383525890     1.382243810     0.428496000 
C11 C     0.440053240     1.187233400     0.408173810 
C12 C     0.524629320     1.342613050     0.388296390 
C13 C     0.581910850     1.146118450     0.368111390 
C14 C     0.665832100     1.306110140     0.348416720 
C15 C     0.799015400     0.957231030     0.327149280 
C16 C     0.922080980     0.594494170     0.301064370 
C17 C     0.952104020     0.442265650     0.281215160 
C18 C     1.030239330     0.250061690     0.273030920 
C19 C     1.079243950     0.208599230     0.284741110 
C20 C     1.050850320     0.356743850     0.304388940 
C21 C     0.972543890     0.549704770     0.312646550 
N1 N     0.722633790     1.121988430     0.329069290 
N2 N     0.842604490     0.783984500     0.308138080 
N3 N     1.162130050     0.004741720     0.276168880 
O1 O     0.826364410     0.964226670     0.340628110 
O2 O     1.203785810    -0.027603870     0.286851130 
O3 O     1.184950980    -0.121705050     0.258792400 
H1 H    -0.308125630     1.543582810     0.623037090 
H2 H    -0.323462350     1.321495430     0.604416900 
H3 H    -0.243904540     1.211608770     0.614019440 
H4 H    -0.131638150     1.633803180     0.594040700 
H5 H    -0.210673910     1.743411690     0.584537760 
H6 H    -0.179219640     1.275435500     0.563805330 
H7 H    -0.100074930     1.166010480     0.573301760 
H8 H     0.010459930     1.590093430     0.553939780 
H9 H    -0.068713430     1.699509980     0.544451610 
H10 H    -0.037108950     1.230981940     0.523705020 
H11 H     0.042325170     1.122416200     0.533143600 
H12 H     0.152297090     1.547553510     0.513787600 
H13 H     0.072839750     1.655766120     0.504347720 
H14 H     0.104837000     1.186866510     0.483604800 
H15 H     0.184707000     1.080058530     0.492968990 
H16 H     0.293808060     1.506863210     0.473592830 
H17 H     0.213952900     1.612775220     0.464203520 
H18 H     0.246695980     1.143139370     0.443489210 
H19 H     0.327102420     1.039268580     0.452780010 
H20 H     0.434953640     1.468318500     0.433363990 
H21 H     0.354639220     1.570516050     0.424005710 
H22 H     0.388609290     1.099457610     0.403368380 
H23 H     0.469644650     1.000231440     0.412601810 
H24 H     0.575679490     1.432013710     0.393149700 
H25 H     0.494911980     1.528535480     0.383762370 
H26 H     0.531632810     1.054434980     0.363121130 
H27 H     0.613684680     0.964078060     0.372407210 
H28 H     0.717105630     1.393882800     0.353147530 
H29 H     0.636966230     1.487546940     0.343345560 
H30 H     0.702089730     1.110430520     0.317591180 
H31 H     0.813993630     0.795143890     0.298095130 
H32 H     0.913468730     0.475879460     0.272191780 
H33 H     1.053982040     0.131788250     0.257816970 
H34 H     1.090608510     0.319191460     0.313044350 
H35 H     0.949567290     0.666338410     0.327842630 

#END
data_-174.978_gel25_19_25018 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 4.9738
_cell_length_b 59.6099
_cell_length_c 7.726
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.173903590     0.354084500    -0.480020170 
C2 C    -0.060445140     0.330495270    -0.507314690 
C3 C    -0.161980750     0.313537730    -0.373662280 
C4 C    -0.049901850     0.289878840    -0.399917690 
C5 C    -0.151495940     0.272925810    -0.266346610 
C6 C    -0.040009060     0.249256280    -0.293179090 
C7 C    -0.141294010     0.232283480    -0.159670780 
C8 C    -0.030796180     0.208598150    -0.187350990 
C9 C    -0.131333240     0.191610280    -0.053725100 
C10 C    -0.022165500     0.167904020    -0.082497290 
C11 C    -0.121275980     0.150925670     0.051620050 
C12 C    -0.013728100     0.127192610     0.021571480 
C13 C    -0.109960180     0.110324040     0.157254100 
C14 C    -0.000925330     0.086702500     0.124338080 
C15 C     0.052660390     0.067988090     0.405431120 
C16 C     0.027969470     0.045777660     0.680935230 
C17 C    -0.126248380     0.029701030     0.769971980 
C18 C    -0.050392110     0.022245340     0.932136330 
C19 C     0.182091080     0.030889880     1.006863220 
C20 C     0.337577820     0.046785610     0.921220570 
C21 C     0.262190760     0.054300200     0.758571560 
N1 N    -0.086336610     0.070376910     0.253733260 
N2 N    -0.062971820     0.052374270     0.518065870 
N3 N     0.263593190     0.023075640     1.178971010 
O1 O     0.257764460     0.078345120     0.437339690 
O2 O     0.469023080     0.031008390     1.241604830 
O3 O     0.121246680     0.009045240     1.250309370 
H1 H    -0.098501540     0.365832070    -0.577227040 
H2 H    -0.393573960     0.354058110    -0.488023600 
H3 H    -0.118868380     0.360624550    -0.352497750 
H4 H     0.159766110     0.331077140    -0.502582920 
H5 H    -0.112639520     0.324578200    -0.637423840 
H6 H    -0.382407790     0.312953230    -0.378211480 
H7 H    -0.109691400     0.319438490    -0.243382680 
H8 H     0.170484960     0.290474530    -0.395384940 
H9 H    -0.102238040     0.283997910    -0.530225900 
H10 H    -0.371910150     0.272363030    -0.270602290 
H11 H    -0.098615410     0.278770430    -0.136043060 
H12 H     0.180403880     0.249819650    -0.289084910 
H13 H    -0.093092760     0.243418090    -0.423475180 
H14 H    -0.361756150     0.231774740    -0.163314760 
H15 H    -0.087308150     0.238068200    -0.029399060 
H16 H     0.189659950     0.209111630    -0.184095780 
H17 H    -0.085296350     0.202810650    -0.317540300 
H18 H    -0.351853300     0.191170550    -0.056324070 
H19 H    -0.075543720     0.197326630     0.076400270 
H20 H     0.198326520     0.168354710    -0.080602140 
H21 H    -0.078943110     0.162163790    -0.212410900 
H22 H    -0.341830290     0.150558580     0.050683540 
H23 H    -0.062647520     0.156558400     0.181391770 
H24 H     0.206737230     0.127592060     0.021344010 
H25 H    -0.074080060     0.121491500    -0.107824590 
H26 H    -0.330333820     0.109808580     0.159238500 
H27 H    -0.044671230     0.115659460     0.286089860 
H28 H     0.218452520     0.087012520     0.125062650 
H29 H    -0.065469920     0.080570700    -0.002418540 
H30 H    -0.255243510     0.061525980     0.231904490 
H31 H    -0.233194590     0.044758130     0.478494430 
H32 H    -0.307264320     0.023051850     0.710752820 
H33 H    -0.167101560     0.009916390     1.001858650 
H34 H     0.516935260     0.053129660     0.983171740 
H35 H     0.380311870     0.066606190     0.690365230 

#END
data_-174.798_gel25_15_28747 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 56.5401
_cell_length_b 4.5019
_cell_length_c 18.2031
_cell_angle_alpha 90.0
_cell_angle_beta 83.8565
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.110888130     0.430204220     0.758785350 
C2 C     0.090244210     0.594639210     0.728983620 
C3 C     0.070260860     0.387321070     0.710448950 
C4 C     0.049508070     0.549634940     0.680663720 
C5 C     0.029527720     0.342384190     0.662164130 
C6 C     0.008748390     0.505172540     0.632646350 
C7 C    -0.011243350     0.298245230     0.614084210 
C8 C    -0.032065110     0.461658660     0.584985630 
C9 C    -0.052051600     0.255057000     0.566221920 
C10 C    -0.072930130     0.419243000     0.537675450 
C11 C    -0.092868250     0.212795470     0.518480140 
C12 C    -0.113817280     0.377850670     0.490592300 
C13 C    -0.133566920     0.170690750     0.470429160 
C14 C    -0.154360520     0.340388900     0.442969980 
C15 C    -0.171969940     0.025078940     0.353086480 
C16 C    -0.195247800    -0.321363390     0.280201080 
C17 C    -0.215755030    -0.500335700     0.284695770 
C18 C    -0.221312760    -0.663121900     0.224514020 
C19 C    -0.206274570    -0.647770510     0.158923560 
C20 C    -0.185917470    -0.472338090     0.153227770 
C21 C    -0.180287110    -0.308732550     0.213453140 
N1 N    -0.173260980     0.147267390     0.422218550 
N2 N    -0.190969580    -0.164646220     0.343477720 
N3 N    -0.212046380    -0.820175280     0.094879290 
O1 O    -0.155924200     0.079579640     0.304888700 
O2 O    -0.198459020    -0.802572130     0.037897300 
O3 O    -0.230151500    -0.972163570     0.102080250 
H1 H     0.124874340     0.583357850     0.771638880 
H2 H     0.104838050     0.308262650     0.809331800 
H3 H     0.118893790     0.269193040     0.718475650 
H4 H     0.096871590     0.720134700     0.679388910 
H5 H     0.082946490     0.759476120     0.769600800 
H6 H     0.063624770     0.261445630     0.760045330 
H7 H     0.077544620     0.222342920     0.669761050 
H8 H     0.056154350     0.675481750     0.631085700 
H9 H     0.042243030     0.714576440     0.721378590 
H10 H     0.022913650     0.216052890     0.711696130 
H11 H     0.036771090     0.177867710     0.621312440 
H12 H     0.015363140     0.631727660     0.583154550 
H13 H     0.001505920     0.669539730     0.673544260 
H14 H    -0.017804730     0.170897250     0.663502810 
H15 H    -0.004030000     0.134589410     0.572966870 
H16 H    -0.025498820     0.589535530     0.535666060 
H17 H    -0.039295440     0.624894040     0.626195190 
H18 H    -0.058545810     0.126043440     0.615430220 
H19 H    -0.044857560     0.092866200     0.524708440 
H20 H    -0.066425110     0.549197820     0.488651370 
H21 H    -0.080175540     0.580596440     0.579344000 
H22 H    -0.099291440     0.081257760     0.567323130 
H23 H    -0.085680300     0.053024690     0.476385010 
H24 H    -0.107363010     0.510884530     0.442070290 
H25 H    -0.121121750     0.536217120     0.532943460 
H26 H    -0.140136960     0.035536240     0.518443640 
H27 H    -0.126495130     0.016992560     0.426946610 
H28 H    -0.148026990     0.471648770     0.394411680 
H29 H    -0.162216260     0.493567960     0.485392710 
H30 H    -0.186802660     0.096943040     0.460663060 
H31 H    -0.203289070    -0.193945350     0.387164430 
H32 H    -0.227380970    -0.511038470     0.336059320 
H33 H    -0.236997810    -0.801445440     0.227262550 
H34 H    -0.174646720    -0.465721360     0.101413170 
H35 H    -0.164587620    -0.171618610     0.210009180 

#END
data_-174.747_gel25_14_4810 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.6584
_cell_length_b 41.2702
_cell_length_c 12.0636
_cell_angle_alpha 90.0
_cell_angle_beta 75.4349
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.317214170     0.922786360     0.386021660 
C2 C     0.088524970     0.935660830     0.490904500 
C3 C     0.214206950     0.961573200     0.556388060 
C4 C    -0.012871820     0.974640860     0.661407390 
C5 C     0.112752000     1.000553810     0.726839030 
C6 C    -0.114916430     1.013682960     0.831589870 
C7 C     0.010366710     1.039587590     0.897156490 
C8 C    -0.218116230     1.052817840     1.001481600 
C9 C    -0.093093370     1.078671050     1.067330170 
C10 C    -0.322604160     1.092037070     1.171093880 
C11 C    -0.197484010     1.117755530     1.237416120 
C12 C    -0.428181400     1.131288310     1.340514280 
C13 C    -0.301539390     1.156647960     1.407625400 
C14 C    -0.536139010     1.169932470     1.510005490 
C15 C    -0.288315620     1.184159090     1.660581870 
C16 C    -0.034472090     1.208736440     1.800886660 
C17 C     0.058879510     1.238354120     1.837879100 
C18 C     0.202003070     1.239308940     1.925220260 
C19 C     0.253034380     1.210413170     1.976538830 
C20 C     0.162670310     1.180868060     1.941375120 
C21 C     0.019030860     1.179812820     1.853832440 
N1 N    -0.419606410     1.193784870     1.576532160 
N2 N    -0.177038010     1.209958210     1.712301170 
N3 N     0.405085070     1.211241960     2.069160690 
O1 O    -0.273361550     1.155914040     1.687758630 
O2 O     0.447303700     1.185412890     2.112625940 
O3 O     0.481295480     1.237762630     2.097749470 
H1 H     0.221608220     0.904373740     0.340834330 
H2 H     0.403202860     0.942304130     0.325346250 
H3 H     0.506100330     0.911842150     0.410617640 
H4 H     0.001159900     0.915544480     0.548972040 
H5 H    -0.101414860     0.945738050     0.464256800 
H6 H     0.301900770     0.981711750     0.498318400 
H7 H     0.404239720     0.951503900     0.583160920 
H8 H    -0.100503260     0.954494910     0.719423430 
H9 H    -0.202804180     0.984694900     0.634546220 
H10 H     0.200970800     1.020670780     0.668772540 
H11 H     0.302219930     0.990486850     0.753970010 
H12 H    -0.203351570     0.993565120     0.889612890 
H13 H    -0.304245900     1.023761720     0.804384280 
H14 H     0.099765190     1.059657650     0.839046250 
H15 H     0.198943950     1.029480830     0.924781820 
H16 H    -0.308014240     1.032742700     1.059474840 
H17 H    -0.406370380     1.062973210     0.973749350 
H18 H    -0.001829800     1.098681580     1.009232170 
H19 H     0.094077540     1.068470430     1.095636670 
H20 H    -0.414750190     1.072016520     1.228967250 
H21 H    -0.509192570     1.102349310     1.142659690 
H22 H    -0.103501410     1.137702470     1.179481400 
H23 H    -0.012551070     1.107383440     1.266680440 
H24 H    -0.523519270     1.111314700     1.398016940 
H25 H    -0.612249680     1.141881200     1.311121110 
H26 H    -0.204539270     1.176731170     1.350995540 
H27 H    -0.122607860     1.145972010     1.439459200 
H28 H    -0.630232840     1.150145180     1.567768880 
H29 H    -0.717332590     1.181324900     1.481651760 
H30 H    -0.427777720     1.217370590     1.556396170 
H31 H    -0.201444510     1.232410150     1.683028280 
H32 H     0.018221620     1.260770600     1.797375710 
H33 H     0.274871520     1.261887630     1.954372860 
H34 H     0.205961690     1.158903700     1.983185120 
H35 H    -0.052530050     1.157135040     1.825522670 

#END
data_-174.667_gel25_14_9181 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 21.852
_cell_length_b 15.8624
_cell_length_c 6.8195
_cell_angle_alpha 90.0
_cell_angle_beta 74.0582
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.240936100     0.370872950     3.025319950 
C2 C     0.251160890     0.370834100     2.794221150 
C3 C     0.321519770     0.371443620     2.674106800 
C4 C     0.332276490     0.371318380     2.442745950 
C5 C     0.402613260     0.371893730     2.322681070 
C6 C     0.413287310     0.371448240     2.091340650 
C7 C     0.483597950     0.372063530     1.971032970 
C8 C     0.494163890     0.371118660     1.739747740 
C9 C     0.564444590     0.371936310     1.619146150 
C10 C     0.574878180     0.370334160     1.387939540 
C11 C     0.645127290     0.371647410     1.267118550 
C12 C     0.655416340     0.369259370     1.035998100 
C13 C     0.725645740     0.371814900     0.915540340 
C14 C     0.734825720     0.369039200     0.684960250 
C15 C     0.831638250     0.448717360     0.519896320 
C16 C     0.939988230     0.505001050     0.341761550 
C17 C     1.002524370     0.480586840     0.239564220 
C18 C     1.049139400     0.540145900     0.163315610 
C19 C     1.033370510     0.625187180     0.188984960 
C20 C     0.971877030     0.650750590     0.289441680 
C21 C     0.924999080     0.591211560     0.366080860 
N1 N     0.801408330     0.372814190     0.566591220 
N2 N     0.895939060     0.440889640     0.413894110 
N3 N     1.082607690     0.688719350     0.108695300 
O1 O     0.804698370     0.516048680     0.565115260 
O2 O     1.067345090     0.763113840     0.133818150 
O3 O     1.136256170     0.663680590     0.021024360 
H1 H     0.190345800     0.370322000     3.107245900 
H2 H     0.262880650     0.315524080     3.073867260 
H3 H     0.262151340     0.426810510     3.074100480 
H4 H     0.227527300     0.425814590     2.750267330 
H5 H     0.228108590     0.315338740     2.750129670 
H6 H     0.345231540     0.316462280     2.718092100 
H7 H     0.344630300     0.426998280     2.718041140 
H8 H     0.308550150     0.426294430     2.398866300 
H9 H     0.309137630     0.315760390     2.398993270 
H10 H     0.426377810     0.317019160     2.366861910 
H11 H     0.425737680     0.427551750     2.365996690 
H12 H     0.389476970     0.426275770     2.047159750 
H13 H     0.390179050     0.315748680     2.048126460 
H14 H     0.507469410     0.317400720     2.015714310 
H15 H     0.506668980     0.427929530     2.013580560 
H16 H     0.470178250     0.425670280     1.695095840 
H17 H     0.471176030     0.315150390     1.697293620 
H18 H     0.588526020     0.317621820     1.664474730 
H19 H     0.587364310     0.428138280     1.660692360 
H20 H     0.550588830     0.424445170     1.342688810 
H21 H     0.552157040     0.313936070     1.346413570 
H22 H     0.669584170     0.317870450     1.313141330 
H23 H     0.667743500     0.428361950     1.307292930 
H24 H     0.630602000     0.422701290     0.990237260 
H25 H     0.633182620     0.312182590     0.995627330 
H26 H     0.751090700     0.318813120     0.960332150 
H27 H     0.747650190     0.429617580     0.951614430 
H28 H     0.710512270     0.422423430     0.638697450 
H29 H     0.714345180     0.311367910     0.641873710 
H30 H     0.825252030     0.318401000     0.526707750 
H31 H     0.913375920     0.381989690     0.384432970 
H32 H     1.014407720     0.414136630     0.220251810 
H33 H     1.097329420     0.522220110     0.084642340 
H34 H     0.961332680     0.717348040     0.306566240 
H35 H     0.877107510     0.609902090     0.444290370 

#END
data_-174.453_gel25_2_16978 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 23.9269
_cell_length_b 72.5994
_cell_length_c 8.9985
_cell_angle_alpha 87.0842
_cell_angle_beta 73.4426
_cell_angle_gamma 14.3054
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -1.903073800     1.218639250     2.247400320 
C2 C    -1.332431540     1.023047130     1.868314320 
C3 C    -1.697040300     1.120928760     2.034554720 
C4 C    -1.131193700     0.926752280     1.658191510 
C5 C    -1.495779060     1.024629960     1.824493470 
C6 C    -0.929687770     0.830363830     1.448569140 
C7 C    -1.293231120     0.927904730     1.614158040 
C8 C    -0.727038240     0.733585650     1.239078910 
C9 C    -1.089078910     0.830654670     1.403398520 
C10 C    -0.522870910     0.636302280     1.029498840 
C11 C    -0.883117780     0.732835510     1.191889460 
C12 C    -0.317008520     0.538477750     0.819462220 
C13 C    -0.676030670     0.634747620     0.979076170 
C14 C    -0.100857680     0.437688120     0.602492690 
C15 C    -0.470875240     0.537064860     0.618893970 
C16 C    -0.959451960     0.669584140     0.738469050 
C17 C    -1.338720860     0.772306440     0.962186290 
C18 C    -1.490748900     0.813781320     0.918993200 
C19 C    -1.262450130     0.752246040     0.649527380 
C20 C    -0.886786320     0.650499380     0.425271510 
C21 C    -0.733188140     0.608591420     0.467673070 
N1 N    -0.426802460     0.524257160     0.742299330 
N2 N    -0.829168480     0.633999110     0.800567980 
N3 N    -1.422709090     0.796017030     0.602692530 
O1 O    -0.215640450     0.468393200     0.371466130 
O2 O    -1.215834910     0.740296240     0.363764600 
O3 O    -1.754952430     0.885986730     0.805666970 
H1 H    -1.628132280     1.143948200     2.119784490 
H2 H    -2.361140280     1.358678920     2.611596810 
H3 H    -2.167655050     1.306537370     2.307648470 
H4 H    -0.871199090     0.882496910     1.504311930 
H5 H    -1.062096110     0.933912460     1.805422960 
H6 H    -2.159162050     1.261750460     2.399057520 
H7 H    -1.967410140     1.210061220     2.097315890 
H8 H    -0.669240950     0.785991980     1.293820790 
H9 H    -0.861071320     0.837712710     1.595623460 
H10 H    -1.958830030     1.165757800     2.189373690 
H11 H    -1.764310280     1.113150740     1.885884890 
H12 H    -0.466249290     0.689116430     1.083558750 
H13 H    -0.661686910     0.742011030     1.387572040 
H14 H    -1.758476700     1.069757280     1.980012220 
H15 H    -1.558627060     1.015413320     1.673237790 
H16 H    -0.260902530     0.591461280     0.872939640 
H17 H    -0.462933590     0.646470440     1.180918330 
H18 H    -1.557767840     0.973631210     1.770713650 
H19 H    -1.349446490     0.916563370     1.458831000 
H20 H    -0.052633860     0.492855140     0.661713220 
H21 H    -0.264913490     0.551111900     0.975748110 
H22 H    -1.356754400     0.877405270     1.561172150 
H23 H    -1.135529270     0.816233280     1.241644330 
H24 H     0.158940680     0.393218030     0.449572620 
H25 H    -0.068525770     0.456225290     0.772460010 
H26 H    -1.154832390     0.780794470     1.349485950 
H27 H    -0.908414660     0.711747880     1.014716390 
H28 H     0.371360490     0.293500100     0.234621110 
H29 H     0.136707380     0.358421590     0.561801670 
H30 H    -0.644415920     0.582839190     0.947574890 
H31 H    -1.019512170     0.685158080     1.001689860 
H32 H    -1.514824620     0.819775050     1.171692260 
H33 H    -1.781753920     0.892616750     1.089143270 
H34 H    -0.717679950     0.604928720     0.218748360 
H35 H    -0.442584310     0.529872780     0.296257930 

#END
data_-174.193_gel25_2_5152 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 6.9846
_cell_length_b 14.5839
_cell_length_c 32.7382
_cell_angle_alpha 118.4827
_cell_angle_beta 111.4586
_cell_angle_gamma 22.9778
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.740030380     1.225099230     0.464232160 
C2 C    -0.915516070     1.194727580     0.452566670 
C3 C    -0.498362800     0.920721150     0.421705450 
C4 C    -0.669849840     0.888201080     0.409871020 
C5 C    -0.252766090     0.614262310     0.379035750 
C6 C    -0.424419070     0.581900660     0.367382670 
C7 C    -0.007865610     0.308097670     0.336530370 
C8 C    -0.179588640     0.275899290     0.325153030 
C9 C     0.236115420     0.002335400     0.294207580 
C10 C     0.064384600    -0.029687820     0.283189610 
C11 C     0.478888810    -0.302854410     0.252017250 
C12 C     0.307247400    -0.334722380     0.241423560 
C13 C     0.720219430    -0.607170050     0.209690970 
C14 C     0.541047570    -0.634858460     0.199714380 
C15 C     1.002341700    -0.970218370     0.120450250 
C16 C     1.573023320    -1.363224890     0.047318580 
C17 C     1.984590500    -1.620162130     0.031694090 
C18 C     2.179914350    -1.770577040    -0.016256650 
C19 C     1.963024040    -1.664082820    -0.049148340 
C20 C     1.556049110    -1.410605190    -0.034512160 
C21 C     1.359069990    -1.259151960     0.013541520 
N1 N     0.926030460    -0.892258430     0.168857100 
N2 N     1.399757500    -1.225232530     0.096288500 
N3 N     2.168717240    -1.822640560    -0.100078740 
O1 O     0.744979160    -0.829551990     0.100697520 
O2 O     1.970437630    -1.723762780    -0.128209150 
O3 O     2.527659520    -2.045226240    -0.111571130 
H1 H    -1.044726330     1.422256810     0.486324510 
H2 H    -0.435237300     1.106447580     0.483450290 
H3 H    -0.600103210     1.168166070     0.431778030 
H4 H    -1.227925350     1.319693870     0.434312500 
H5 H    -1.065273790     1.258988010     0.485665330 
H6 H    -0.185305400     0.795442250     0.439931640 
H7 H    -0.348407980     0.856267630     0.388551840 
H8 H    -0.982896930     1.013530410     0.391656370 
H9 H    -0.819820890     0.952757410     0.443043010 
H10 H     0.060767890     0.488821330     0.397198830 
H11 H    -0.103534830     0.549835750     0.345807690 
H12 H    -0.738244280     0.707498800     0.349258790 
H13 H    -0.573352160     0.646236520     0.400627470 
H14 H     0.306755600     0.182321380     0.354571280 
H15 H     0.139800230     0.244027500     0.303199290 
H16 H    -0.494912090     0.402069400     0.307208040 
H17 H    -0.326353470     0.339580650     0.358503680 
H18 H     0.552597540    -0.124120240     0.312028700 
H19 H     0.381007830    -0.060911120     0.260742720 
H20 H    -0.253347780     0.097483230     0.265544450 
H21 H    -0.078649640     0.032664730     0.316671900 
H22 H     0.798308230    -0.430549190     0.269469510 
H23 H     0.619153410    -0.364562410     0.218380950 
H24 H    -0.014201200    -0.205795420     0.224271260 
H25 H     0.170279190    -0.274717540     0.275078220 
H26 H     1.044903180    -0.738327890     0.226367370 
H27 H     0.849600640    -0.665688460     0.175638160 
H28 H     0.223048220    -0.507930720     0.182383300 
H29 H     0.415653780    -0.582015860     0.232894100 
H30 H     1.146547840    -1.014026100     0.183926130 
H31 H     1.588066900    -1.324368870     0.116219040 
H32 H     2.151458740    -1.701666430     0.057585620 
H33 H     2.495882120    -1.968105780    -0.028708510 
H34 H     1.397033750    -1.334248110    -0.061051000 
H35 H     1.043830500    -1.062384620     0.025508210 

#END
data_-173.923_gel25_5_21689 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,-z
_cell_length_a 17.2984
_cell_length_b 4.5431
_cell_length_c 29.6093
_cell_angle_alpha 90.0
_cell_angle_beta 80.2741
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.157631520     1.200673010     0.727112990 
C2 C     0.200473130     1.354637650     0.684120810 
C3 C     0.234441830     1.139721540     0.646089380 
C4 C     0.277352940     1.291516040     0.602904850 
C5 C     0.311281850     1.076662820     0.564880700 
C6 C     0.353920340     1.228865810     0.521656350 
C7 C     0.387919730     1.014335050     0.483603920 
C8 C     0.430132550     1.167060520     0.440316520 
C9 C     0.464340030     0.952887710     0.402259980 
C10 C     0.505993250     1.106250630     0.358888230 
C11 C     0.540628540     0.892331480     0.320899160 
C12 C     0.581616400     1.046401190     0.277421850 
C13 C     0.617171850     0.832056930     0.239747510 
C14 C     0.657564250     0.990747850     0.196557630 
C15 C     0.766979650     0.682172720     0.159893750 
C16 C     0.862098000     0.336389140     0.113496880 
C17 C     0.871627180     0.145424780     0.075546010 
C18 C     0.940594840    -0.009358930     0.062660030 
C19 C     1.000958800     0.026202140     0.087850690 
C20 C     0.992832950     0.213764180     0.125470890 
C21 C     0.923766460     0.369397940     0.138493200 
N1 N     0.693090150     0.790927600     0.160377540 
N2 N     0.790683260     0.483841430     0.124135350 
N3 N     1.074257290    -0.137603440     0.074406790 
O1 O     0.807854790     0.754272210     0.187714870 
O2 O     1.126336690    -0.102152430     0.097267920 
O3 O     1.079175000    -0.300771570     0.041038190 
H1 H     0.133907180     1.359071170     0.753658360 
H2 H     0.108746860     1.068018460     0.719313730 
H3 H     0.197102290     1.053235680     0.741594020 
H4 H     0.247956740     1.491026160     0.693062600 
H5 H     0.160203590     1.506266790     0.670995730 
H6 H     0.186965400     1.002951510     0.637133930 
H7 H     0.274796520     0.987955160     0.659184520 
H8 H     0.324803850     1.428261410     0.611881310 
H9 H     0.236958400     1.443253990     0.589847770 
H10 H     0.263864660     0.939466880     0.555967850 
H11 H     0.351831220     0.925353100     0.577884520 
H12 H     0.401292250     1.366276930     0.530570990 
H13 H     0.313322680     1.380021060     0.508658140 
H14 H     0.340600340     0.876186680     0.474794770 
H15 H     0.428761970     0.863899620     0.496527360 
H16 H     0.477338590     1.305718860     0.449136540 
H17 H     0.389206660     1.317054380     0.427368970 
H18 H     0.417218740     0.813170560     0.393582270 
H19 H     0.505601600     0.803952080     0.415111320 
H20 H     0.552903030     1.246875440     0.367589770 
H21 H     0.464606260     1.254300050     0.345953280 
H22 H     0.493875980     0.750224410     0.312358420 
H23 H     0.582489610     0.745878290     0.333685490 
H24 H     0.627994300     1.189955450     0.286028970 
H25 H     0.539568000     1.191349040     0.264436320 
H26 H     0.571425040     0.686413350     0.230904530 
H27 H     0.660522570     0.691755810     0.252179700 
H28 H     0.704071810     1.132475940     0.204943590 
H29 H     0.615827960     1.130198230     0.182552150 
H30 H     0.661008380     0.726161890     0.136805010 
H31 H     0.752075140     0.439804640     0.103057180 
H32 H     0.824251470     0.118978450     0.056099490 
H33 H     0.948629940    -0.156726560     0.033605190 
H34 H     1.040945560     0.236013730     0.144237710 
H35 H     0.916473570     0.515691830     0.167545830 

#END
data_-173.852_gel25_14_19229 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 8.3728
_cell_length_b 17.5163
_cell_length_c 16.2545
_cell_angle_alpha 90.0
_cell_angle_beta 71.9351
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.191190970     0.047533290     0.938174980 
C2 C     0.337451120     0.103254860     0.925833570 
C3 C     0.288883190     0.186266810     0.916261600 
C4 C     0.434268100     0.242493470     0.903973910 
C5 C     0.385690500     0.325480470     0.894440120 
C6 C     0.531063740     0.381667520     0.882482500 
C7 C     0.482730050     0.464678230     0.872896490 
C8 C     0.628028370     0.520816080     0.861453990 
C9 C     0.580061600     0.603840830     0.851648020 
C10 C     0.725237980     0.659920960     0.840883400 
C11 C     0.677730370     0.742912640     0.830563060 
C12 C     0.822740210     0.798936760     0.820608060 
C13 C     0.775613860     0.881708450     0.809043470 
C14 C     0.922176770     0.936739830     0.799553790 
C15 C     0.893538340     1.042708700     0.706184650 
C16 C     0.840753150     1.163383220     0.635492130 
C17 C     0.782173020     1.238832690     0.652610550 
C18 C     0.776372570     1.286989450     0.586258560 
C19 C     0.829579940     1.259769240     0.501681210 
C20 C     0.887966540     1.185423160     0.483263010 
C21 C     0.894001170     1.136965780     0.549625050 
N1 N     0.881146200     1.015923750     0.786997980 
N2 N     0.842367930     1.118676190     0.706162800 
N3 N     0.823578050     1.310519340     0.430976060 
O1 O     0.945547370     1.004045090     0.641071090 
O2 O     0.871027790     1.284940830     0.357182540 
O3 O     0.771330700     1.375671880     0.449827150 
H1 H     0.229245740    -0.011236170     0.944941910 
H2 H     0.087283730     0.061637620     0.996154110 
H3 H     0.142638260     0.049393050     0.882974510 
H4 H     0.441124590     0.086845240     0.868532800 
H5 H     0.386379870     0.098862720     0.980898420 
H6 H     0.185036610     0.202735130     0.973561840 
H7 H     0.239984310     0.190733320     0.861126020 
H8 H     0.538064250     0.225991990     0.846685090 
H9 H     0.483089370     0.237966620     0.959123390 
H10 H     0.281654110     0.341941630     0.951639830 
H11 H     0.337259400     0.330074170     0.839166760 
H12 H     0.635165230     0.365173170     0.825332410 
H13 H     0.579370800     0.377070870     0.937802750 
H14 H     0.378232050     0.481104040     0.929902600 
H15 H     0.435054000     0.469362740     0.817373770 
H16 H     0.732670430     0.504300830     0.804566950 
H17 H     0.675427900     0.516192310     0.917082370 
H18 H     0.474865150     0.620272840     0.908325180 
H19 H     0.533558390     0.608569050     0.795737410 
H20 H     0.830678800     0.643321260     0.784425330 
H21 H     0.771249960     0.655374250     0.896986900 
H22 H     0.571576060     0.759459210     0.886714850 
H23 H     0.633044080     0.747615200     0.774071590 
H24 H     0.929229930     0.782074160     0.764824560 
H25 H     0.866656910     0.794630270     0.877443090 
H26 H     0.668823040     0.899247840     0.864304520 
H27 H     0.735575110     0.886626360     0.751255960 
H28 H     1.028037020     0.920402530     0.743783570 
H29 H     0.964387750     0.934508680     0.856784970 
H30 H     0.837534180     1.049576030     0.839365480 
H31 H     0.801393320     1.145336200     0.763883450 
H32 H     0.740903910     1.259585330     0.718753850 
H33 H     0.731605700     1.345021720     0.598550950 
H34 H     0.928306950     1.166216160     0.416804630 
H35 H     0.938899850     1.079196900     0.536519030 

#END
data_-173.677_gel25_19_6127 
loop_
_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 44.0861
_cell_length_b 4.6732
_cell_length_c 11.0587
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.915439340     1.112793280     0.104389970 
C2 C     0.928665080     1.275686690     0.212172990 
C3 C     0.954478760     1.114728910     0.274965600 
C4 C     0.967892610     1.275980870     0.382845500 
C5 C     0.993705700     1.115115080     0.445583390 
C6 C     1.007170120     1.277146360     0.553167270 
C7 C     1.032976830     1.116529690     0.616049670 
C8 C     1.046525190     1.279677650     0.723163160 
C9 C     1.072288250     1.119122440     0.786354640 
C10 C     1.085949720     1.283697540     0.892847220 
C11 C     1.111596000     1.122699870     0.956568340 
C12 C     1.125397110     1.288936630     1.062323420 
C13 C     1.150727770     1.125810920     1.126955680 
C14 C     1.164271180     1.296337250     1.232017510 
C15 C     1.181136540     0.954996600     1.386921860 
C16 C     1.207498050     0.617156640     1.528616750 
C17 C     1.236141740     0.508004990     1.560603780 
C18 C     1.239107480     0.308663650     1.652138650 
C19 C     1.213233980     0.216523370     1.712759520 
C20 C     1.184701450     0.321524590     1.682676910 
C21 C     1.181636550     0.521484310     1.590953750 
N1 N     1.188150900     1.143258460     1.296396260 
N2 N     1.206543830     0.817342330     1.435269160 
N3 N     1.216208290     0.004807300     1.809870610 
O1 O     1.155308660     0.914732340     1.422025930 
O2 O     1.193025340    -0.072599100     1.861528500 
O3 O     1.241749290    -0.082618100     1.833748110 
H1 H     0.897101400     1.232565640     0.061194710 
H2 H     0.932822550     1.071983980     0.035885460 
H3 H     0.906280480     0.905586510     0.132541410 
H4 H     0.910670250     1.319407450     0.278071750 
H5 H     0.936972960     1.485047970     0.182062760 
H6 H     0.972495340     1.070687950     0.209059040 
H7 H     0.946180890     0.905195490     0.305205650 
H8 H     0.949868340     1.319992660     0.448697220 
H9 H     0.976174930     1.485467740     0.352515860 
H10 H     1.011703880     1.070543150     0.379684390 
H11 H     0.985414820     0.905911390     0.476200750 
H12 H     0.989169640     1.321961980     0.619021000 
H13 H     1.015471090     1.486263970     0.522468430 
H14 H     1.050934180     1.070798250     0.550113760 
H15 H     1.024655040     0.907880100     0.647197950 
H16 H     1.028559320     1.325981780     0.788977780 
H17 H     1.054891440     1.488088220     0.691890650 
H18 H     1.090196230     1.071508610     0.720442700 
H19 H     1.063886870     0.911404200     0.818243740 
H20 H     1.068025400     1.332334490     0.958526230 
H21 H     1.094454860     1.490948870     0.860797120 
H22 H     1.129456360     1.072253170     0.890839110 
H23 H     1.103044990     0.916540130     0.989508590 
H24 H     1.107499500     1.341008420     1.127605820 
H25 H     1.134154720     1.494378580     1.029195370 
H26 H     1.168749190     1.071542970     1.062564580 
H27 H     1.141921140     0.923871940     1.162679800 
H28 H     1.146556400     1.347049700     1.297529710 
H29 H     1.173803950     1.498452630     1.199795440 
H30 H     1.209779330     1.170911390     1.269769750 
H31 H     1.226892370     0.866827610     1.399307200 
H32 H     1.256197420     0.581001660     1.512848890 
H33 H     1.260966730     0.223135270     1.677523340 
H34 H     1.165100620     0.245173480     1.731699510 
H35 H     1.159704530     0.605133140     1.566477440 

#END
data_-173.677_gel25_19_9990 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 4.6732
_cell_length_b 44.0862
_cell_length_c 11.0587
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     2.362795040     0.334560580     0.645610860 
C2 C     2.525687720     0.321334890     0.537827370 
C3 C     2.364730360     0.295521190     0.475034930 
C4 C     2.525981580     0.282107380     0.367154560 
C5 C     2.365116210     0.256294290     0.304416840 
C6 C     2.527146760     0.242829910     0.196832500 
C7 C     2.366530510     0.217023190     0.133950270 
C8 C     2.529677740     0.203474880     0.026836310 
C9 C     2.369122940     0.177711810    -0.036355010 
C10 C     2.533697320     0.164050380    -0.142848050 
C11 C     2.372700060     0.138404090    -0.206569010 
C12 C     2.538936100     0.124603030    -0.312324540 
C13 C     2.375810790     0.099272360    -0.376956640 
C14 C     2.546336400     0.085728990    -0.482018940 
C15 C     2.204995500     0.068863520    -0.636923230 
C16 C     1.867155640     0.042501920    -0.778617950 
C17 C     1.758004640     0.013858250    -0.810604770 
C18 C     1.558662970     0.010892420    -0.902139640 
C19 C     1.466521720     0.036765820    -0.962760730 
C20 C     1.571522290     0.065298320    -0.932678330 
C21 C     1.771482330     0.068363310    -0.840955170 
N1 N     2.393257950     0.061849260    -0.546397550 
N2 N     2.067341720     0.043456230    -0.685270340 
N3 N     1.254805310     0.033791410    -1.059871830 
O1 O     2.164730390     0.094691300    -0.672027500 
O2 O     1.177398040     0.056974260    -1.111529910 
O3 O     1.167380490     0.008250440    -1.083749130 
H1 H     2.482567090     0.352898530     0.688805980 
H2 H     2.321986770     0.317177430     0.714115730 
H3 H     2.155588140     0.343719340     0.617459540 
H4 H     2.569407460     0.339329660     0.471928250 
H5 H     2.735049120     0.313027100     0.567937470 
H6 H     2.320690420     0.277504670     0.540941860 
H7 H     2.155196810     0.303818970     0.444795010 
H8 H     2.569992340     0.300131600     0.301302470 
H9 H     2.735468570     0.273825160     0.397484070 
H10 H     2.320545310     0.238296170     0.370316210 
H11 H     2.155912390     0.264585080     0.273799620 
H12 H     2.571961350     0.260830340     0.130978400 
H13 H     2.736264500     0.234529030     0.227531210 
H14 H     2.320800100     0.199065900     0.199886540 
H15 H     2.157880790     0.225344890     0.102802110 
H16 H     2.575980840     0.221440690    -0.038978680 
H17 H     2.738088450     0.195108720     0.058108700 
H18 H     2.321510140     0.159803880     0.029557310 
H19 H     2.161404560     0.186113100    -0.068243980 
H20 H     2.582333250     0.181974650    -0.208527430 
H21 H     2.740948790     0.155545330    -0.110798070 
H22 H     2.322254390     0.120543780    -0.140839400 
H23 H     2.166540160     0.146955010    -0.239509130 
H24 H     2.591006870     0.142500590    -0.377607320 
H25 H     2.744378230     0.115845510    -0.279196620 
H26 H     2.321543870     0.081250990    -0.312565170 
H27 H     2.173871620     0.108078890    -0.412680660 
H28 H     2.597047830     0.103443720    -0.547531510 
H29 H     2.748451960     0.076196320    -0.449796980 
H30 H     2.420911590     0.040220900    -0.519770860 
H31 H     2.116827710     0.023107760    -0.649308220 
H32 H     1.831002070    -0.006197330    -0.762849710 
H33 H     1.473135080    -0.010966800    -0.927524170 
H34 H     1.495170420     0.084899050    -0.981701100 
H35 H     1.855130670     0.090295300    -0.816479020 

#END
data_-173.469_gel25_14_34119 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 13.9773
_cell_length_b 57.7511
_cell_length_c 4.5053
_cell_angle_alpha 90.0
_cell_angle_beta 38.2887
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.056147160     0.383679590     1.252517010 
C2 C     0.004730260     0.404886430     1.270712110 
C3 C     0.051136260     0.424745700     0.951128940 
C4 C     0.112045280     0.446056440     0.967110040 
C5 C     0.158375870     0.465911870     0.647771670 
C6 C     0.218717220     0.487241630     0.665554670 
C7 C     0.265172070     0.507110280     0.346246410 
C8 C     0.324626660     0.528470550     0.366727860 
C9 C     0.371494390     0.548340020     0.046777580 
C10 C     0.429782430     0.569741280     0.070758980 
C11 C     0.477542850     0.589575590    -0.251123250 
C12 C     0.534440930     0.611028410    -0.223023430 
C13 C     0.584219160     0.630704450    -0.550320420 
C14 C     0.640086510     0.651998050    -0.515132440 
C15 C     0.838072520     0.671408090    -1.297940640 
C16 C     1.001994800     0.695860460    -2.032924990 
C17 C     0.999605180     0.715620740    -2.209769240 
C18 C     1.130186310     0.722566740    -2.679867230 
C19 C     1.265077960     0.709690240    -2.978447460 
C20 C     1.270085850     0.690106660    -2.811311530 
C21 C     1.139384100     0.683089210    -2.340098860 
N1 N     0.690641220     0.670873940    -0.830067070 
N2 N     0.865252780     0.690074310    -1.554658430 
N3 N     1.404001410     0.716943310    -3.477773190 
O1 O     0.935496490     0.657101890    -1.469294640 
O2 O     1.521017690     0.705249470    -3.732408720 
O3 O     1.394982310     0.734305230    -3.611671890 
H1 H    -0.088576790     0.369791920     1.484129640 
H2 H    -0.158082360     0.388066660     1.368673030 
H3 H     0.031115910     0.376798610     0.888091480 
H4 H     0.104514330     0.399911510     1.163254090 
H5 H    -0.083359780     0.411069920     1.641022940 
H6 H    -0.048640820     0.429728710     1.058189030 
H7 H     0.139379450     0.418577710     0.580315160 
H8 H     0.211783400     0.441062920     0.860114400 
H9 H     0.023744220     0.452205320     1.338026020 
H10 H     0.058741900     0.470874640     0.754043760 
H11 H     0.246955330     0.459788450     0.276624050 
H12 H     0.318261520     0.482277300     0.559716940 
H13 H     0.130044680     0.493362730     1.036771510 
H14 H     0.165793680     0.512023590     0.450910830 
H15 H     0.354289650     0.501024540    -0.025307830 
H16 H     0.423784270     0.523550240     0.263111230 
H17 H     0.235328760     0.534569910     0.738281750 
H18 H     0.272588410     0.553191690     0.148679020 
H19 H     0.461406700     0.542285730    -0.325178960 
H20 H     0.528278520     0.564874870    -0.029237550 
H21 H     0.339572980     0.575840660     0.442566470 
H22 H     0.379454170     0.594365300    -0.153652050 
H23 H     0.568612640     0.583545980    -0.623375680 
H24 H     0.631817460     0.606200910    -0.317322250 
H25 H     0.442885080     0.617163480     0.148945120 
H26 H     0.487971030     0.635657190    -0.460809350 
H27 H     0.678055320     0.624833500    -0.923008220 
H28 H     0.737598010     0.647287880    -0.611542500 
H29 H     0.548578750     0.658665290    -0.148557680 
H30 H     0.613194950     0.683005180    -0.700983740 
H31 H     0.776169820     0.700885230    -1.377040560 
H32 H     0.893920640     0.725558450    -1.974487250 
H33 H     1.129835490     0.737698180    -2.820028240 
H34 H     1.376859450     0.680524910    -3.053294950 
H35 H     1.141217320     0.667961750    -2.204623020 

#END
data_-173.469_gel25_14_33888 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.0269
_cell_length_b 57.7511
_cell_length_c 4.5053
_cell_angle_alpha 90.0
_cell_angle_beta 73.6242
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.943852930     0.883679550    -0.084079420 
C2 C     1.004730220     0.904886420    -0.284906070 
C3 C     1.051136370     0.924745680    -0.104540530 
C4 C     1.112045270     0.946056450    -0.303247990 
C5 C     1.158376010     0.965911860    -0.122901030 
C6 C     1.218717230     0.987241650    -0.321707390 
C7 C     1.265172230     1.007110290    -0.141763300 
C8 C     1.324626700     1.028470580    -0.340607820 
C9 C     1.371494580     1.048340040    -0.161260360 
C10 C     1.429782490     1.069741330    -0.360105190 
C11 C     1.477543060     1.089575630    -0.181503840 
C12 C     1.534441010     1.111028480    -0.380297210 
C13 C     1.584219400     1.130704500    -0.202334540 
C14 C     1.640086620     1.151998140    -0.405123890 
C15 C     1.838072820     1.171408150    -0.216273050 
C16 C     2.001995330     1.195860500     0.026945090 
C17 C     1.999605840     1.215620760     0.210958480 
C18 C     2.130187070     1.222566750     0.289313420 
C19 C     2.265078670     1.209690240     0.183218750 
C20 C     2.270086420     1.190106680     0.001058890 
C21 C     2.139384580     1.183089250    -0.078048880 
N1 N     1.690641460     1.170874010    -0.241852980 
N2 N     1.865253230     1.190074360    -0.041095750 
N3 N     2.404002220     1.216943300     0.265774470 
O1 O     1.935496720     1.157101950    -0.337191000 
O2 O     2.521018450     1.205249460     0.169361210 
O3 O     2.394983240     1.234305210     0.426730720 
H1 H     0.911423180     0.869791890    -0.218403400 
H2 H     0.841917850     0.888066610     0.105569930 
H3 H     1.031116090     0.876798560     0.018556850 
H4 H     1.104514180     0.899911520    -0.476800070 
H5 H     0.916640090     0.911069930    -0.390946770 
H6 H     0.951359410     0.929728670     0.087730400 
H7 H     1.139379660     0.918577670     0.001543620 
H8 H     1.211783270     0.941062940    -0.495466510 
H9 H     1.023744120     0.952205350    -0.409260780 
H10 H     1.058742160     0.970874620     0.069728570 
H11 H     1.246955560     0.959788420    -0.017491810 
H12 H     1.318261410     0.982277340    -0.514502340 
H13 H     1.130044600     0.993362770    -0.426906560 
H14 H     1.165793960     1.012023580     0.051707240 
H15 H     1.354289910     1.001024520    -0.037561840 
H16 H     1.423784190     1.023550290    -0.534463810 
H17 H     1.235328700     1.034569970    -0.444267970 
H18 H     1.272588720     1.053191700     0.033555920 
H19 H     1.461406980     1.042285730    -0.059040790 
H20 H     1.528278460     1.064874940    -0.555596710 
H21 H     1.339572940     1.075840730    -0.461284290 
H22 H     1.379454510     1.094365320     0.015290760 
H23 H     1.568612940     1.083545990    -0.082460790 
H24 H     1.631817430     1.106200990    -0.578127770 
H25 H     1.442885080     1.117163570    -0.477598190 
H26 H     1.487971390     1.135657230    -0.003101420 
H27 H     1.678055650     1.124833530    -0.111155230 
H28 H     1.737597990     1.147287980    -0.601248080 
H29 H     1.548578780     1.158665390    -0.497175340 
H30 H     1.613195260     1.183005250    -0.138597490 
H31 H     1.776170310     1.200885280     0.048535270 
H32 H     1.893921350     1.225558470     0.292730060 
H33 H     2.129836360     1.237698180     0.430527090 
H34 H     2.376859990     1.180524930    -0.077278450 
H35 H     2.141217690     1.167961790    -0.219024580 

#END
data_-173.469_gel25_14_32118 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 14.4408
_cell_length_b 57.7511
_cell_length_c 4.5053
_cell_angle_alpha 90.0
_cell_angle_beta 36.8509
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.056146530     0.616320500    -1.028212020 
C2 C     0.995269330     0.595113600    -0.705631330 
C3 C     0.948863300     0.575254360    -0.793184980 
C4 C     0.887954490     0.553943570    -0.472660260 
C5 C     0.841623860     0.534088170    -0.560346120 
C6 C     0.781282720     0.512758360    -0.240857860 
C7 C     0.734827840     0.492889730    -0.327892340 
C8 C     0.675373460     0.471529420    -0.010139440 
C9 C     0.628505700     0.451659970    -0.095751530 
C10 C     0.570217870     0.430258660     0.219668580 
C11 C     0.522457420     0.410424370     0.136587980 
C12 C     0.465559550     0.388971500     0.449176700 
C13 C     0.415781280     0.369295490     0.370770430 
C14 C     0.359914150     0.348001840     0.685293660 
C15 C     0.161928060     0.328591830     0.892414960 
C16 C    -0.001994300     0.304139480     0.977041450 
C17 C     0.000395300     0.284379230     0.788248670 
C18 C    -0.130185890     0.277433240     0.971056130 
C19 C    -0.265077570     0.290309730     1.346934400 
C20 C    -0.270085430     0.309893280     1.539110170 
C21 C    -0.139383630     0.316910720     1.356814300 
N1 N     0.309359420     0.329125970     0.623132070 
N2 N     0.134747770     0.309925630     0.771598100 
N3 N    -0.404001070     0.283056670     1.542225720 
O1 O     0.064504080     0.342898010     1.208181100 
O2 O    -0.521017370     0.294750500     1.872671800 
O3 O    -0.394981990     0.265694770     1.363231140 
H1 H     1.088576190     0.630208150    -0.958747250 
H2 H     1.158081660     0.611933450    -1.421731650 
H3 H     0.968883350     0.623201490    -0.956321710 
H4 H     0.895485320     0.600088490    -0.314169280 
H5 H     1.083359480     0.588930100    -0.775771160 
H6 H     1.048640300     0.570271380    -1.185009950 
H7 H     0.860619980     0.581422370    -0.722782270 
H8 H     0.788216440     0.558937060    -0.080965600 
H9 H     0.976255660     0.547794670    -0.543250020 
H10 H     0.941257760     0.529125420    -0.952243560 
H11 H     0.753044290     0.540211610    -0.488595990 
H12 H     0.681738490     0.517722650     0.151025590 
H13 H     0.869955380     0.506637240    -0.313004220 
H14 H     0.834206160     0.487976460    -0.720119560 
H15 H     0.645710140     0.498975500    -0.253858190 
H16 H     0.576215930     0.476449690     0.382031660 
H17 H     0.764671480     0.465430030    -0.085075540 
H18 H     0.727411600     0.446808320    -0.488379660 
H19 H     0.538593270     0.457714280    -0.018146040 
H20 H     0.471721850     0.435125030     0.612152170 
H21 H     0.660427440     0.424159260     0.140428340 
H22 H     0.620546020     0.405634700    -0.256383860 
H23 H     0.431387520     0.416454010     0.219684940 
H24 H     0.368183090     0.393798970     0.841760220 
H25 H     0.557115510     0.382836410     0.363365570 
H26 H     0.512029340     0.364342780    -0.020958850 
H27 H     0.321945010     0.375166460     0.467263850 
H28 H     0.262402730     0.352711980     1.076440730 
H29 H     0.451422020     0.341334580     0.594329160 
H30 H     0.386805690     0.316994740     0.364983850 
H31 H     0.223830750     0.299114710     0.503800940 
H32 H     0.106079850     0.274441530     0.495107800 
H33 H    -0.129835090     0.262301820     0.829140730 
H34 H    -0.376859050     0.319475030     1.830994930 
H35 H    -0.141216830     0.332038170     1.501456540 

#END
data_-173.411_gel25_14_10317 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 8.976
_cell_length_b 8.2814
_cell_length_c 34.3408
_cell_angle_alpha 90.0
_cell_angle_beta 116.722
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.219188020     0.202504120     0.313449260 
C2 C     1.226780760     0.340190230     0.343986240 
C3 C     1.229099890     0.281025260     0.386484510 
C4 C     1.236868880     0.417816960     0.417289140 
C5 C     1.239254070     0.358660790     0.459780160 
C6 C     1.247656000     0.495588010     0.490618620 
C7 C     1.249970330     0.436652700     0.533117800 
C8 C     1.259358360     0.573733440     0.564014910 
C9 C     1.261282450     0.515070130     0.606490900 
C10 C     1.271968080     0.652328860     0.637468610 
C11 C     1.272919760     0.593905090     0.679848000 
C12 C     1.285157110     0.731354440     0.710928620 
C13 C     1.283641060     0.672786330     0.752986330 
C14 C     1.296633590     0.812075050     0.783633990 
C15 C     1.143954700     0.734628910     0.824811960 
C16 C     1.037886610     0.641719820     0.877352120 
C17 C     1.089135430     0.584708520     0.920073860 
C18 C     0.973614780     0.546311570     0.934889220 
C19 C     0.804742150     0.564866830     0.906843280 
C20 C     0.751272340     0.621033770     0.864497020 
C21 C     0.866742130     0.659692890     0.849524610 
N1 N     1.292659660     0.759471480     0.823686010 
N2 N     1.162526950     0.677539780     0.865058850 
N3 N     0.681483880     0.524172620     0.922327300 
O1 O     1.009518860     0.761332160     0.793823260 
O2 O     0.533674530     0.541529460     0.896884790 
O3 O     0.733543430     0.475049030     0.959874290 
H1 H     1.217888830     0.248080110     0.283422040 
H2 H     1.326890410     0.122261740     0.329077380 
H3 H     1.106877450     0.129367430     0.304366330 
H4 H     1.119665980     0.420663580     0.327220640 
H5 H     1.338074180     0.413832260     0.351682290 
H6 H     1.336214850     0.200373160     0.403278870 
H7 H     1.117694040     0.207376880     0.378817310 
H8 H     1.129760990     0.498425740     0.400477910 
H9 H     1.348275520     0.491397750     0.424924710 
H10 H     1.346151220     0.277774250     0.476550580 
H11 H     1.127664070     0.285413520     0.452166510 
H12 H     1.140852100     0.576564200     0.473839680 
H13 H     1.359324680     0.568731180     0.498236470 
H14 H     1.356431830     0.355219570     0.549828800 
H15 H     1.137994660     0.364049510     0.525524080 
H16 H     1.153116390     0.655370190     0.547277930 
H17 H     1.371532640     0.646100110     0.571654610 
H18 H     1.367032860     0.432789830     0.623138260 
H19 H     1.148676290     0.443474310     0.598875350 
H20 H     1.166618610     0.734963220     0.620771410 
H21 H     1.384960130     0.723501370     0.645206540 
H22 H     1.377582540     0.510422700     0.696453000 
H23 H     1.159347050     0.523885490     0.672151500 
H24 H     1.181150220     0.815358640     0.694220110 
H25 H     1.399450160     0.800720710     0.718884250 
H26 H     1.386805870     0.588200860     0.769968260 
H27 H     1.168055120     0.606860900     0.745266680 
H28 H     1.192754260     0.895413000     0.767201400 
H29 H     1.412180700     0.879745490     0.792750600 
H30 H     1.401400080     0.736012300     0.849962470 
H31 H     1.279833530     0.659590000     0.888495070 
H32 H     1.221068560     0.570580410     0.941723380 
H33 H     1.011349350     0.502370830     0.967606810 
H34 H     0.619111980     0.633975880     0.843615400 
H35 H     0.827509150     0.703391070     0.816815070 

#END
data_-173.396_gel25_2_18799 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.9669
_cell_length_b 6.9485
_cell_length_c 24.4084
_cell_angle_alpha 124.986
_cell_angle_beta 122.1616
_cell_angle_gamma 59.8644
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.446955310     0.566067200     0.306644850 
C2 C     0.458063530     0.362250870     0.317709050 
C3 C     0.579265720     0.362982200     0.390793500 
C4 C     0.591176720     0.159949570     0.402437490 
C5 C     0.712291620     0.160751930     0.475509570 
C6 C     0.723590870    -0.041832100     0.487167880 
C7 C     0.844710830    -0.041375650     0.560200800 
C8 C     0.855093470    -0.243203390     0.571903000 
C9 C     0.976446970    -0.243435090     0.644842080 
C10 C     0.985640870    -0.444245260     0.656612340 
C11 C     1.107654690    -0.445614930     0.729363990 
C12 C     1.115451130    -0.645193140     0.741229910 
C13 C     1.239251750    -0.648444190     0.813571750 
C14 C     1.244546620    -0.848658580     0.824406460 
C15 C     1.526243600    -0.986803290     0.900303590 
C16 C     1.793765110    -1.076969440     0.995522930 
C17 C     1.865250040    -1.027848960     1.068280590 
C18 C     2.031875340    -1.128741370     1.098188080 
C19 C     2.128832220    -1.280656750     1.055162360 
C20 C     2.060806530    -1.331744050     0.983130980 
C21 C     1.893759110    -1.230949490     0.952943520 
N1 N     1.363766390    -0.858111920     0.892576660 
N2 N     1.624899620    -0.967712010     0.969711380 
N3 N     2.305745590    -1.388088380     1.086556860 
O1 O     1.578297670    -1.107245000     0.851183600 
O2 O     2.388058560    -1.520868300     1.047388720 
O3 O     2.361103130    -1.338710060     1.150255090 
H1 H     0.359511460     0.561497750     0.254138420 
H2 H     0.406346540     0.746650790     0.346652710 
H3 H     0.567283890     0.548960710     0.311078550 
H4 H     0.495297660     0.183908980     0.276054160 
H5 H     0.335284090     0.380012370     0.311220860 
H6 H     0.542168900     0.541485200     0.432529760 
H7 H     0.702229440     0.345062200     0.397323880 
H8 H     0.628243280    -0.018467270     0.360687550 
H9 H     0.468163600     0.178002080     0.395878380 
H10 H     0.675449160     0.339340510     0.517266860 
H11 H     0.835412180     0.142081040     0.482023210 
H12 H     0.760284170    -0.220413490     0.445377760 
H13 H     0.600441220    -0.022964110     0.480683820 
H14 H     0.808380030     0.137494050     0.602001890 
H15 H     0.968017830    -0.061236520     0.566595390 
H16 H     0.891062030    -0.422037640     0.530018090 
H17 H     0.731786590    -0.222934650     0.565626570 
H18 H     0.941012720    -0.064214680     0.686750970 
H19 H     1.099947700    -0.265097400     0.650976350 
H20 H     1.020414810    -0.623376140     0.614551100 
H21 H     0.862204480    -0.421887890     0.650745560 
H22 H     1.073685440    -0.266059170     0.771493200 
H23 H     1.231327630    -0.469996980     0.735025390 
H24 H     1.148310430    -0.824498730     0.698833890 
H25 H     0.991917740    -0.619724680     0.736079320 
H26 H     1.208115550    -0.469797610     0.856486610 
H27 H     1.363312540    -0.679681340     0.818265320 
H28 H     1.278188810    -1.027511870     0.782549490 
H29 H     1.123152780    -0.821829350     0.821267190 
H30 H     1.325249170    -0.760535700     0.934430530 
H31 H     1.568871420    -0.862862210     1.006297530 
H32 H     1.788739600    -0.909158210     1.101443920 
H33 H     2.088257490    -1.092382490     1.153976880 
H34 H     2.139824160    -1.450566970     0.951315890 
H35 H     1.839003350    -1.268608730     0.897226190 

#END
data_-173.136_gel25_60_46528 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 9.9385
_cell_length_b 9.0535
_cell_length_c 49.2081
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.366148540     0.430403910     0.367551940 
C2 C     0.435177660     0.337204980     0.345687610 
C3 C     0.507256000     0.430302740     0.324185610 
C4 C     0.576774540     0.338126080     0.302231640 
C5 C     0.648872220     0.431198810     0.280743470 
C6 C     0.718764100     0.338837400     0.258861030 
C7 C     0.790860130     0.431733900     0.237348460 
C8 C     0.861339650     0.339141320     0.215576380 
C9 C     0.933229760     0.431835380     0.194006600 
C10 C     1.004486740     0.338963140     0.172378780 
C11 C     1.075759570     0.431502270     0.150706420 
C12 C     1.147956110     0.338321570     0.129248280 
C13 C     1.217465970     0.431057810     0.107389820 
C14 C     1.289398960     0.335715920     0.086219060 
C15 C     1.283647190     0.467638970     0.042623430 
C16 C     1.319156550     0.617030230     0.000264100 
C17 C     1.415170670     0.700879580    -0.014006190 
C18 C     1.383326110     0.767012560    -0.038484850 
C19 C     1.254209770     0.749538180    -0.048931240 
C20 C     1.157736380     0.667141910    -0.035179000 
C21 C     1.189297860     0.600632970    -0.010629080 
N1 N     1.354639310     0.421619220     0.064889170 
N2 N     1.359642560     0.554208720     0.024795780 
N3 N     1.219677640     0.819544490    -0.074875890 
O1 O     1.166385130     0.434792160     0.038766890 
O2 O     1.105161340     0.802396650    -0.083553940 
O3 O     1.307491890     0.891285130    -0.086389410 
H1 H     0.315685210     0.361240340     0.382642690 
H2 H     0.439002400     0.499787410     0.378281030 
H3 H     0.290489820     0.503563660     0.358612870 
H4 H     0.360596730     0.266424110     0.335687820 
H5 H     0.507920670     0.262411790     0.355242960 
H6 H     0.581873980     0.501269370     0.334176260 
H7 H     0.434510220     0.505146900     0.314596930 
H8 H     0.502126430     0.267180260     0.292253450 
H9 H     0.649458980     0.263310840     0.311841230 
H10 H     0.723324790     0.502382990     0.290724170 
H11 H     0.576165940     0.505769010     0.271079930 
H12 H     0.644348040     0.267551350     0.248895760 
H13 H     0.791507110     0.264351070     0.268538380 
H14 H     0.864955110     0.503410650     0.247318950 
H15 H     0.718056670     0.505814080     0.227588690 
H16 H     0.787319500     0.267225590     0.205645860 
H17 H     0.934300940     0.265283940     0.225349730 
H18 H     1.006804090     0.504308690     0.203939600 
H19 H     0.860166900     0.505102000     0.184122440 
H20 H     0.931043410     0.266066800     0.162520870 
H21 H     1.077918030     0.266129420     0.182269010 
H22 H     1.148642960     0.505164490     0.160546870 
H23 H     1.002216980     0.503447470     0.140657370 
H24 H     1.075243270     0.263996690     0.119545550 
H25 H     1.222252030     0.267093320     0.139285580 
H26 H     1.290217250     0.506291310     0.116831930 
H27 H     1.143248100     0.499675160     0.096881360 
H28 H     1.217185260     0.262227310     0.076405300 
H29 H     1.366226180     0.266917170     0.095853410 
H30 H     1.451496520     0.451004340     0.067393010 
H31 H     1.455971620     0.574650140     0.030000780 
H32 H     1.515607340     0.713952660    -0.005710510 
H33 H     1.456111580     0.831707950    -0.049632430 
H34 H     1.058464220     0.655895920    -0.043899410 
H35 H     1.115791800     0.536391250     0.000295700 

#END
data_-173.136_gel25_60_12843 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 9.9385
_cell_length_b 9.0535
_cell_length_c 49.2081
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.133851610     1.069596060     0.132448050 
C2 C    -0.064822480     1.162794960     0.154312380 
C3 C     0.007255870     1.069697230     0.175814380 
C4 C     0.076774420     1.161873870     0.197768350 
C5 C     0.148872110     1.068801160     0.219256520 
C6 C     0.218764010     1.161162540     0.241138960 
C7 C     0.290860050     1.068266070     0.262651540 
C8 C     0.361339580     1.160858630     0.284423610 
C9 C     0.433229710     1.068164590     0.305993390 
C10 C     0.504486700     1.161036810     0.327621210 
C11 C     0.575759550     1.068497700     0.349293570 
C12 C     0.647956090     1.161678380     0.370751710 
C13 C     0.717465970     1.068942160     0.392610170 
C14 C     0.789398970     1.164284030     0.413780930 
C15 C     0.783647210     1.032361010     0.457376560 
C16 C     0.819156570     0.882969780     0.499735890 
C17 C     0.915170710     0.799120450     0.514006190 
C18 C     0.883326140     0.732987490     0.538484840 
C19 C     0.754209790     0.750461870     0.548931230 
C20 C     0.657736380     0.832858120     0.535178990 
C21 C     0.689297860     0.899367050     0.510629070 
N1 N     0.854639340     1.078380750     0.435110820 
N2 N     0.859642590     0.945791280     0.475204220 
N3 N     0.719677650     0.680455580     0.574875880 
O1 O     0.666385130     1.065207810     0.461233100 
O2 O     0.605161330     0.697603410     0.583553940 
O3 O     0.807491920     0.608714950     0.586389400 
H1 H    -0.184314960     1.138759620     0.117357300 
H2 H    -0.060997750     1.000212580     0.121718970 
H3 H    -0.209510350     0.996436330     0.141387120 
H4 H    -0.139403430     1.233575820     0.164312170 
H5 H     0.007920530     1.237588140     0.144757030 
H6 H     0.081873860     0.998730620     0.165823730 
H7 H    -0.065489930     0.994853090     0.185403060 
H8 H     0.002126300     1.232819670     0.207746540 
H9 H     0.149458870     1.236689090     0.188158760 
H10 H     0.223324690     0.997617000     0.209275820 
H11 H     0.076165820     0.994230980     0.228920060 
H12 H     0.144347940     1.232448580     0.251104230 
H13 H     0.291507030     1.235648860     0.231461610 
H14 H     0.364955050     0.996589340     0.252681040 
H15 H     0.218056580     0.994185910     0.272411300 
H16 H     0.287319420     1.232774340     0.294354130 
H17 H     0.434300890     1.234715990     0.274650260 
H18 H     0.506804050     0.995691290     0.296060400 
H19 H     0.360166840     0.994897980     0.315877550 
H20 H     0.431043360     1.233933130     0.337479120 
H21 H     0.577918000     1.233870500     0.317730980 
H22 H     0.648642950     0.994835490     0.339453120 
H23 H     0.502216940     0.996552520     0.359342630 
H24 H     0.575243240     1.236003240     0.380454440 
H25 H     0.722252030     1.232906610     0.360714410 
H26 H     0.790217260     0.993708680     0.383168060 
H27 H     0.643248080     1.000324830     0.403118630 
H28 H     0.717185260     1.237772620     0.423594690 
H29 H     0.866226210     1.233082760     0.404146580 
H30 H     0.951496550     1.048995640     0.432606980 
H31 H     0.955971660     0.925349860     0.469999210 
H32 H     1.015607390     0.786047380     0.505710500 
H33 H     0.956111630     0.668292120     0.549632420 
H34 H     0.558464200     0.844104110     0.543899410 
H35 H     0.615791790     0.963608750     0.499704290 

#END
data_-173.136_gel25_60_8591 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 9.9385
_cell_length_b 9.0535
_cell_length_c 49.2081
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.633851460     0.569596050     0.367551940 
C2 C     0.564822340     0.662794980     0.345687610 
C3 C     0.492744000     0.569697230     0.324185600 
C4 C     0.423225460     0.661873890     0.302231640 
C5 C     0.351127780     0.568801150     0.280743470 
C6 C     0.281235900     0.661162560     0.258861030 
C7 C     0.209139880     0.568266070     0.237348450 
C8 C     0.138660350     0.660858650     0.215576380 
C9 C     0.066770240     0.568164580     0.194006600 
C10 C    -0.004486740     0.661036820     0.172378780 
C11 C    -0.075759570     0.568497700     0.150706420 
C12 C    -0.147956110     0.661678390     0.129248280 
C13 C    -0.217465970     0.568942160     0.107389820 
C14 C    -0.289398960     0.664284040     0.086219060 
C15 C    -0.283647190     0.532361000     0.042623430 
C16 C    -0.319156550     0.382969740     0.000264090 
C17 C    -0.415170670     0.299120390    -0.014006200 
C18 C    -0.383326110     0.232987410    -0.038484860 
C19 C    -0.254209770     0.250461810    -0.048931250 
C20 C    -0.157736380     0.332858090    -0.035179000 
C21 C    -0.189297860     0.399367020    -0.010629080 
N1 N    -0.354639310     0.578380750     0.064889170 
N2 N    -0.359642560     0.445791250     0.024795770 
N3 N    -0.219677640     0.180455510    -0.074875900 
O1 O    -0.166385130     0.565207820     0.038766900 
O2 O    -0.105161340     0.197603360    -0.083553950 
O3 O    -0.307491890     0.108714860    -0.086389420 
H1 H     0.684314790     0.638759630     0.382642690 
H2 H     0.560997610     0.500212550     0.378281020 
H3 H     0.709510180     0.496436310     0.358612860 
H4 H     0.639403270     0.733575860     0.335687820 
H5 H     0.492079340     0.737588170     0.355242960 
H6 H     0.418126020     0.498730590     0.334176260 
H7 H     0.565489780     0.494853080     0.314596930 
H8 H     0.497873570     0.732819710     0.292253460 
H9 H     0.350541020     0.736689120     0.311841230 
H10 H     0.276675220     0.497616970     0.290724160 
H11 H     0.423834060     0.494230960     0.271079930 
H12 H     0.355651960     0.732448620     0.248895760 
H13 H     0.208492890     0.735648890     0.268538380 
H14 H     0.135044890     0.496589300     0.247318940 
H15 H     0.281943330     0.494185890     0.227588680 
H16 H     0.212680500     0.732774380     0.205645860 
H17 H     0.065699060     0.734716020     0.225349730 
H18 H    -0.006804090     0.495691260     0.203939590 
H19 H     0.139833100     0.494897960     0.184122430 
H20 H     0.068956590     0.733933170     0.162520880 
H21 H    -0.077918030     0.733870530     0.182269010 
H22 H    -0.148642960     0.494835460     0.160546860 
H23 H    -0.002216980     0.496552500     0.140657360 
H24 H    -0.075243260     0.736003280     0.119545550 
H25 H    -0.222252030     0.732906640     0.139285590 
H26 H    -0.290217240     0.493708640     0.116831930 
H27 H    -0.143248100     0.500324810     0.096881350 
H28 H    -0.217185260     0.737772660     0.076405310 
H29 H    -0.366226180     0.733082790     0.095853410 
H30 H    -0.451496510     0.548995620     0.067393000 
H31 H    -0.455971620     0.425349820     0.030000770 
H32 H    -0.515607330     0.286047310    -0.005710520 
H33 H    -0.456111580     0.168292020    -0.049632440 
H34 H    -0.058464220     0.344104090    -0.043899420 
H35 H    -0.115791800     0.463608740     0.000295700 

#END
data_-173.069_gel25_19_21171 
loop_
_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 7.4519
_cell_length_b 4.9603
_cell_length_c 59.6423
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.047922010    -0.477999170     0.130512710 
C2 C     0.008888370    -0.594301160     0.153761980 
C3 C     0.130576150    -0.478591950     0.172062810 
C4 C     0.092504250    -0.593404150     0.195392140 
C5 C     0.214108620    -0.477645010     0.213687550 
C6 C     0.175408120    -0.591925670     0.237020860 
C7 C     0.296948290    -0.476482360     0.255335430 
C8 C     0.257318860    -0.589862770     0.278674690 
C9 C     0.379003620    -0.475155220     0.297005930 
C10 C     0.338174710    -0.587319900     0.320353400 
C11 C     0.460436570    -0.473987820     0.338681270 
C12 C     0.418201130    -0.584666270     0.362040620 
C13 C     0.542280150    -0.474049340     0.380277750 
C14 C     0.497231750    -0.586517720     0.403495380 
C15 C     0.776665620    -0.610463570     0.425239050 
C16 C     1.044449300    -0.556676560     0.450363780 
C17 C     1.118381790    -0.392963940     0.467272090 
C18 C     1.283875110    -0.451750950     0.476511740 
C19 C     1.377208600    -0.676492330     0.468838310 
C20 C     1.306708700    -0.841116350     0.452147970 
C21 C     1.140776900    -0.782849990     0.442844590 
N1 N     0.615685050    -0.487390070     0.421128310 
N2 N     0.876968580    -0.482869520     0.441964360 
N3 N     1.552961070    -0.739879290     0.478546800 
O1 O     0.825797710    -0.812328890     0.415377330 
O2 O     1.632131570    -0.938826980     0.471436150 
O3 O     1.610573600    -0.589913570     0.493229380 
H1 H    -0.040910380    -0.563708540     0.117786510 
H2 H     0.029781500    -0.259078560     0.130341220 
H3 H     0.186268010    -0.519650910     0.125424620 
H4 H     0.024057930    -0.814109240     0.153344720 
H5 H    -0.131573470    -0.555765920     0.158202770 
H6 H     0.115583290    -0.258548750     0.172484580 
H7 H     0.271206890    -0.517204190     0.167640180 
H8 H     0.107485950    -0.813408880     0.194959010 
H9 H    -0.048144630    -0.554748130     0.199794680 
H10 H     0.199433600    -0.257583800     0.214090930 
H11 H     0.354752540    -0.516845980     0.209321390 
H12 H     0.189917030    -0.812002620     0.236615140 
H13 H     0.034767130    -0.552520690     0.241380600 
H14 H     0.282938230    -0.256308970     0.255691660 
H15 H     0.437568440    -0.516792270     0.251029130 
H16 H     0.270931160    -0.810071110     0.278309480 
H17 H     0.116758650    -0.549029640     0.282984400 
H18 H     0.366114850    -0.254814070     0.297304860 
H19 H     0.519507610    -0.517284740     0.292767020 
H20 H     0.350344230    -0.807707150     0.320035830 
H21 H     0.197828360    -0.544179500     0.324617930 
H22 H     0.449309020    -0.253437590     0.338926050 
H23 H     0.600646960    -0.518994440     0.334523170 
H24 H     0.428146940    -0.805250170     0.361750810 
H25 H     0.278254080    -0.537895630     0.366270060 
H26 H     0.534070630    -0.253371770     0.380702390 
H27 H     0.681623550    -0.525816840     0.376408820 
H28 H     0.508049270    -0.805913110     0.403304520 
H29 H     0.359524550    -0.535273290     0.408180560 
H30 H     0.579590690    -0.320680830     0.429618750 
H31 H     0.823365480    -0.316716340     0.449030060 
H32 H     1.044698770    -0.218085220     0.473154140 
H33 H     1.342128440    -0.327608990     0.489495070 
H34 H     1.382926060    -1.014047160     0.446598880 
H35 H     1.084133960    -0.908244490     0.429901440 

#END
data_-172.969_gel25_18_58283 
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 8.4317
_cell_length_b 57.9669
_cell_length_c 4.5605
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.011380430     0.379280580    -1.614704760 
C2 C     0.952357410     0.401194090    -1.766457550 
C3 C     0.923164430     0.421144090    -1.553282130 
C4 C     0.864248830     0.443158450    -1.702911510 
C5 C     0.835128460     0.463103930    -1.489808280 
C6 C     0.776784160     0.485131890    -1.639934090 
C7 C     0.747529210     0.505092220    -1.427137810 
C8 C     0.690082630     0.527142050    -1.577924450 
C9 C     0.660391050     0.547107910    -1.365423400 
C10 C     0.604127940     0.569187310    -1.517030130 
C11 C     0.573497490     0.589127710    -1.304636950 
C12 C     0.518647990     0.611245000    -1.457169410 
C13 C     0.485901700     0.631048240    -1.243999180 
C14 C     0.431836110     0.653002520    -1.401217670 
C15 C     0.251556900     0.673946080    -1.072493650 
C16 C     0.109966030     0.699505290    -0.713643110 
C17 C     0.129561380     0.718885230    -0.531416220 
C18 C     0.005908730     0.726937980    -0.360907540 
C19 C    -0.139303870     0.715567910    -0.371704690 
C20 C    -0.161348730     0.696386270    -0.550229460 
C21 C    -0.037641660     0.688262320    -0.721574620 
N1 N     0.397313600     0.672036750    -1.202075020 
N2 N     0.240755000     0.692533060    -0.878195170 
N3 N    -0.270955560     0.724000310    -0.191114390 
O1 O     0.142416180     0.660815480    -1.124595460 
O2 O    -0.397360240     0.713622110    -0.204863730 
O3 O    -0.246865530     0.740962750    -0.036612860 
H1 H     1.031428250     0.365340120    -1.771831570 
H2 H     1.123160360     0.382423010    -1.499483140 
H3 H     0.925340880     0.373146850    -1.452842970 
H4 H     0.842347470     0.397449750    -1.885492550 
H5 H     1.038744540     0.406631110    -1.932352880 
H6 H     1.033187120     0.424896050    -1.433869910 
H7 H     0.836633750     0.415723890    -1.387233510 
H8 H     0.754262180     0.439395600    -1.822301130 
H9 H     0.950831080     0.448559020    -1.868933430 
H10 H     0.945013770     0.466836700    -1.369944400 
H11 H     0.748255260     0.457732100    -1.324180170 
H12 H     0.666980620     0.481396930    -1.760024430 
H13 H     0.863757950     0.490500260    -1.805421540 
H14 H     0.857171200     0.508777200    -1.306271850 
H15 H     0.660086380     0.499764510    -1.262313000 
H16 H     0.580641330     0.523448490    -1.699327130 
H17 H     0.777734660     0.532480870    -1.742341950 
H18 H     0.769588810     0.550734440    -1.242906540 
H19 H     0.572087020     0.541821590    -1.201983450 
H20 H     0.495303630     0.565543070    -1.640503940 
H21 H     0.692793800     0.574514260    -1.679649570 
H22 H     0.681933400     0.592697980    -1.179602300 
H23 H     0.483916860     0.583881060    -1.143502470 
H24 H     0.410860880     0.607631680    -1.583733260 
H25 H     0.608837380     0.616589580    -1.616917900 
H26 H     0.592682060     0.634795030    -1.115238560 
H27 H     0.393306300     0.625995750    -1.088628690 
H28 H     0.324042370     0.649504920    -1.525989630 
H29 H     0.522453410     0.658869730    -1.555689680 
H30 H     0.484737640     0.683219650    -1.153528970 
H31 H     0.338582790     0.702309830    -0.851480760 
H32 H     0.243203050     0.727645340    -0.524308150 
H33 H     0.019451120     0.741791940    -0.220020020 
H34 H    -0.275761880     0.687985940    -0.553136230 
H35 H    -0.052651100     0.673426190    -0.861178350 

#END
data_-172.969_gel25_18_7140 
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 57.9669
_cell_length_b 8.4317
_cell_length_c 4.5605
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.620719420     0.511380340    -0.114704520 
C2 C     0.598805900     0.452357370    -0.266457250 
C3 C     0.578855910     0.423164360    -0.053281850 
C4 C     0.556841540     0.364248800    -0.202911180 
C5 C     0.536896060     0.335128400     0.010192020 
C6 C     0.514868100     0.276784150    -0.139933740 
C7 C     0.494907780     0.247529170     0.072862520 
C8 C     0.472857940     0.190082630    -0.077924070 
C9 C     0.452892090     0.160391020     0.134576950 
C10 C     0.430812670     0.104127960    -0.017029720 
C11 C     0.410872280     0.073497480     0.195363430 
C12 C     0.388754990     0.018648030     0.042831020 
C13 C     0.368951750    -0.014098290     0.256001220 
C14 C     0.346997460    -0.068163830     0.098782790 
C15 C     0.326053900    -0.248443070     0.427506640 
C16 C     0.300494700    -0.390033990     0.786357030 
C17 C     0.281114760    -0.370438670     0.968583940 
C18 C     0.273062010    -0.494091330     1.139092490 
C19 C     0.284432080    -0.639303920     1.128295220 
C20 C     0.303613710    -0.661348760     0.949770420 
C21 C     0.311737660    -0.537641680     0.778425390 
N1 N     0.327963230    -0.102686370     0.297925410 
N2 N     0.307466930    -0.259245010     0.621805100 
N3 N     0.275999670    -0.770955630     1.308885380 
O1 O     0.339184500    -0.357583780     0.375404720 
O2 O     0.286377870    -0.897360300     1.295135930 
O3 O     0.259037250    -0.746865620     1.463386930 
H1 H     0.634659880     0.531428180    -0.271831300 
H2 H     0.617577000     0.623160230     0.000517170 
H3 H     0.626853160     0.425340760     0.047157150 
H4 H     0.602550240     0.342347460    -0.385492310 
H5 H     0.593368890     0.538744520    -0.432352450 
H6 H     0.575103950     0.533187010     0.066130420 
H7 H     0.584276110     0.336633650     0.112766640 
H8 H     0.560604390     0.254262180    -0.322300860 
H9 H     0.551440970     0.450831070    -0.368932990 
H10 H     0.533163300     0.445013680     0.130055950 
H11 H     0.542267900     0.248255180     0.175820000 
H12 H     0.518603050     0.166980640    -0.260024140 
H13 H     0.509499730     0.363757970    -0.305421060 
H14 H     0.491222800     0.357171130     0.193728520 
H15 H     0.500235480     0.160086310     0.237687190 
H16 H     0.476551500     0.080641360    -0.199326800 
H17 H     0.467519120     0.277734690    -0.242341440 
H18 H     0.449265550     0.269588760     0.257093870 
H19 H     0.458178400     0.072086970     0.298016770 
H20 H     0.434456910    -0.004696310    -0.140503590 
H21 H     0.425485720     0.192793840    -0.179649040 
H22 H     0.407302020     0.181933350     0.320398130 
H23 H     0.416118940    -0.016083170     0.356497780 
H24 H     0.392368300    -0.089139050    -0.083732880 
H25 H     0.383410400     0.108837440    -0.116917340 
H26 H     0.365204970     0.092682040     0.384761890 
H27 H     0.374004240    -0.106693720     0.411371580 
H28 H     0.350495060    -0.175957540    -0.025989210 
H29 H     0.341130250     0.022453490    -0.055689090 
H30 H     0.316780340    -0.015262350     0.346471540 
H31 H     0.297690160    -0.161417230     0.648519600 
H32 H     0.272354650    -0.256797000     0.975692110 
H33 H     0.258208060    -0.480548970     1.279980020 
H34 H     0.312014040    -0.775761900     0.946863560 
H35 H     0.326573790    -0.552651090     0.638821660 

#END
data_-172.837_gel25_15_100434 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 76.1057
_cell_length_b 4.5275
_cell_length_c 17.4871
_cell_angle_alpha 90.0
_cell_angle_beta 129.418
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.155606010     0.629815030     0.544319840 
C2 C     0.173473790     0.462074410     0.547245210 
C3 C     0.193584780     0.655612170     0.578748650 
C4 C     0.211571130     0.489848040     0.582019580 
C5 C     0.231679340     0.683306320     0.613551290 
C6 C     0.249691460     0.516928030     0.617142210 
C7 C     0.269807140     0.710085820     0.648614800 
C8 C     0.287861320     0.542860840     0.652714710 
C9 C     0.307966560     0.735795220     0.683943960 
C10 C     0.326077340     0.567504120     0.688718520 
C11 C     0.346129070     0.760529760     0.719375740 
C12 C     0.364310370     0.591015810     0.724963380 
C13 C     0.384174110     0.785362950     0.754222450 
C14 C     0.402181430     0.611231840     0.759725710 
C15 C     0.419729280     0.945866020     0.714740770 
C16 C     0.443124700     1.298002440     0.701301530 
C17 C     0.463881040     1.452634380     0.757302300 
C18 C     0.469386860     1.635035840     0.711922470 
C19 C     0.454044430     1.664128140     0.609414700 
C20 C     0.433437160     1.513385780     0.552603640 
C21 C     0.427857400     1.330226970     0.597840250 
N1 N     0.421131440     0.792838310     0.785915420 
N2 N     0.438920430     1.118947570     0.752957980 
N3 N     0.459762760     1.857555450     0.560786450 
O1 O     0.403418910     0.929446740     0.626969690 
O2 O     0.445908660     1.879126460     0.470442040 
O3 O     0.478094080     1.986674450     0.613415800 
H1 H     0.141470280     0.486489430     0.521756800 
H2 H     0.162990230     0.720988460     0.617096530 
H3 H     0.148581170     0.814238930     0.492064680 
H4 H     0.165532660     0.367516040     0.474122960 
H5 H     0.179806280     0.274416070     0.598177580 
H6 H     0.201536930     0.750535390     0.651909000 
H7 H     0.187265430     0.843428560     0.527775990 
H8 H     0.203609830     0.394954270     0.508859170 
H9 H     0.217873460     0.302073120     0.632984130 
H10 H     0.239612980     0.778728350     0.686618550 
H11 H     0.225392290     0.870704980     0.562464170 
H12 H     0.241756180     0.421268040     0.544106040 
H13 H     0.255979450     0.329656000     0.668284340 
H14 H     0.277696570     0.806609940     0.721499450 
H15 H     0.263538140     0.896730520     0.597263000 
H16 H     0.279964940     0.445775710     0.579901010 
H17 H     0.294150840     0.356571640     0.704221100 
H18 H     0.315801310     0.834117900     0.756542840 
H19 H     0.301699090     0.921160990     0.632135930 
H20 H     0.318228390     0.468181340     0.616250180 
H21 H     0.332401840     0.382842810     0.740840160 
H22 H     0.353909320     0.861570260     0.791555330 
H23 H     0.339840840     0.943774170     0.666838690 
H24 H     0.356494850     0.488385950     0.652992730 
H25 H     0.370722900     0.408925960     0.778085110 
H26 H     0.392106630     0.890201650     0.825989330 
H27 H     0.377930300     0.963155680     0.700143100 
H28 H     0.394492350     0.510249790     0.688051810 
H29 H     0.409153890     0.433691540     0.814317900 
H30 H     0.434893380     0.811974020     0.857796550 
H31 H     0.451455300     1.116158090     0.826931060 
H32 H     0.475743860     1.428697060     0.837200080 
H33 H     0.485262200     1.755034340     0.754082450 
H34 H     0.421932820     1.541213310     0.473154240 
H35 H     0.411966430     1.211749990     0.554960340 

#END
data_-172.752_gel25_15_34439 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 59.1324
_cell_length_b 4.4757
_cell_length_c 16.7925
_cell_angle_alpha 90.0
_cell_angle_beta 90.6525
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.119968400     0.349809310     0.263880010 
C2 C    -0.100456340     0.144704990     0.240369360 
C3 C    -0.079108310     0.315743230     0.217129110 
C4 C    -0.059476790     0.112618250     0.193585890 
C5 C    -0.038133520     0.283611920     0.170384640 
C6 C    -0.018490920     0.080124120     0.147144830 
C7 C     0.002863110     0.250748960     0.123888820 
C8 C     0.022524770     0.046809290     0.101121030 
C9 C     0.043879150     0.217010230     0.077659870 
C10 C     0.063567180     0.012524660     0.055512290 
C11 C     0.084891230     0.182404220     0.031589410 
C12 C     0.104613760    -0.022683960     0.010180470 
C13 C     0.125801970     0.147626540    -0.014822760 
C14 C     0.145323660    -0.061651750    -0.035653380 
C15 C     0.168047360     0.181800390    -0.138560560 
C16 C     0.195740270     0.458082410    -0.223507690 
C17 C     0.216464680     0.612520360    -0.221273320 
C18 C     0.225374650     0.735335990    -0.289589870 
C19 C     0.213518140     0.704169360    -0.361152880 
C20 C     0.193011130     0.552422430    -0.364753980 
C21 C     0.184023980     0.428907150    -0.296376180 
N1 N     0.165617640     0.095466010    -0.060969970 
N2 N     0.187973490     0.341331500    -0.151896880 
N3 N     0.222857870     0.834222720    -0.433849320 
O1 O     0.154246840     0.122232840    -0.190537870 
O2 O     0.212026910     0.803564440    -0.495964260 
O3 O     0.240981300     0.966304900    -0.428247760 
H1 H    -0.134968010     0.222037110     0.280271090 
H2 H    -0.115238330     0.490178670     0.314763590 
H3 H    -0.124747570     0.498439510     0.214754280 
H4 H    -0.105800380     0.002034830     0.190524090 
H5 H    -0.096392320    -0.006673820     0.289836790 
H6 H    -0.073753080     0.458780800     0.266965570 
H7 H    -0.083155190     0.467207290     0.167584070 
H8 H    -0.064842210    -0.030368340     0.143766550 
H9 H    -0.055448490    -0.038771590     0.243155700 
H10 H    -0.032793140     0.427095880     0.220135050 
H11 H    -0.042139190     0.434479690     0.120685700 
H12 H    -0.023835260    -0.063560030     0.097444100 
H13 H    -0.014486740    -0.070569680     0.196888160 
H14 H     0.008165750     0.395249000     0.173478930 
H15 H    -0.001110360     0.400583020     0.073938510 
H16 H     0.017209460    -0.098157490     0.051652120 
H17 H     0.026514070    -0.102579460     0.151158850 
H18 H     0.049139150     0.363137800     0.126964110 
H19 H     0.039928080     0.365154370     0.027336630 
H20 H     0.058282340    -0.134426710     0.006431960 
H21 H     0.067567580    -0.134769800     0.105982030 
H22 H     0.090117700     0.330934880     0.080415380 
H23 H     0.080949790     0.327827820    -0.019276330 
H24 H     0.099333500    -0.172491710    -0.038261700 
H25 H     0.108666970    -0.166722860     0.061292110 
H26 H     0.131228740     0.299126450     0.033030140 
H27 H     0.121977790     0.286135010    -0.066958030 
H28 H     0.140173500    -0.209867930    -0.084171720 
H29 H     0.149938850    -0.201191360     0.015454120 
H30 H     0.177385550     0.148854250    -0.019614630 
H31 H     0.198209910     0.378147690    -0.104486350 
H32 H     0.225596130     0.635805400    -0.165213800 
H33 H     0.241263970     0.854519260    -0.288659380 
H34 H     0.184267010     0.532511430    -0.421368560 
H35 H     0.168157560     0.310574760    -0.298086800 

#END
data_-172.672_gel25_14_28957 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.928
_cell_length_b 60.3936
_cell_length_c 9.0104
_cell_angle_alpha 90.0
_cell_angle_beta 59.7436
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.948415230     0.104456290    -0.018608400 
C2 C     0.789466650     0.081928540     0.005542750 
C3 C     1.005140220     0.064549260    -0.123961630 
C4 C     0.848501940     0.041944080    -0.100801480 
C5 C     1.064156940     0.024568940    -0.230223610 
C6 C     0.907522510     0.001950090    -0.206474430 
C7 C     1.122795380    -0.015442630    -0.335842770 
C8 C     0.966283370    -0.038082430    -0.311224960 
C9 C     1.180925540    -0.055485590    -0.440730710 
C10 C     1.024625660    -0.078153280    -0.414992390 
C11 C     1.238361200    -0.095538850    -0.545025680 
C12 C     1.082371050    -0.118241830    -0.517975780 
C13 C     1.294921270    -0.135503070    -0.649643390 
C14 C     1.134757080    -0.158085680    -0.619792800 
C15 C     1.341688250    -0.176356030    -0.899850090 
C16 C     1.616717600    -0.198532010    -1.172128510 
C17 C     1.840973610    -0.215332120    -1.255918250 
C18 C     1.919289240    -0.222315300    -1.418784070 
C19 C     1.772580160    -0.212461730    -1.499514080 
C20 C     1.550253540    -0.195834160    -1.419123900 
C21 C     1.471054540    -0.188789890    -1.255791260 
N1 N     1.331012630    -0.174744040    -0.745534850 
N2 N     1.551726070    -0.192484180    -1.008130470 
N3 N     1.854811070    -0.219770090    -1.672395380 
O1 O     1.181274140    -0.164954620    -0.937367400 
O2 O     1.722098900    -0.210771560    -1.740365220 
O3 O     2.051872490    -0.234474410    -1.738989590 
H1 H     0.789509880     0.116529000     0.075544570 
H2 H     1.155765260     0.103123270    -0.004506270 
H3 H     1.025552240     0.111147010    -0.146693120 
H4 H     0.578867330     0.083813560    -0.005336270 
H5 H     0.707559560     0.075869580     0.136106010 
H6 H     1.216127950     0.062660250    -0.113257580 
H7 H     1.087107170     0.070592620    -0.254696410 
H8 H     0.637547430     0.043843880    -0.111488220 
H9 H     0.766570430     0.035919970     0.029962760 
H10 H     1.275439700     0.022701210    -0.219811260 
H11 H     1.145518250     0.030560550    -0.360998100 
H12 H     0.696082900     0.003818480    -0.216726600 
H13 H     0.826373310    -0.004036410    -0.075701720 
H14 H     1.334773920    -0.017257810    -0.326036310 
H15 H     1.202989160    -0.009503360    -0.466616030 
H16 H     0.753933090    -0.036262390    -0.320645740 
H17 H     0.886671980    -0.044027550    -0.180518950 
H18 H     1.394048540    -0.057233800    -0.431959770 
H19 H     1.259147550    -0.049602770    -0.571408670 
H20 H     0.810848620    -0.076394020    -0.423064680 
H21 H     0.947558520    -0.084065640    -0.284496440 
H22 H     1.453215130    -0.097216750    -0.537903280 
H23 H     1.313379930    -0.089721180    -0.675431650 
H24 H     0.866489880    -0.116531910    -0.523941710 
H25 H     1.009349170    -0.124137330    -0.387893210 
H26 H     1.512335020    -0.137327690    -0.645421110 
H27 H     1.362230420    -0.129937740    -0.779304720 
H28 H     0.920796960    -0.156470860    -0.626671350 
H29 H     1.068052530    -0.164431780    -0.492205290 
H30 H     1.467199570    -0.184452670    -0.719046710 
H31 H     1.672874310    -0.200974540    -0.964023630 
H32 H     1.954259880    -0.222923320    -1.192034440 
H33 H     2.091156980    -0.235190630    -1.484514320 
H34 H     1.441004210    -0.188554850    -1.485667090 
H35 H     1.299272150    -0.175929650    -1.191603810 

#END
data_-172.613_gel25_15_93698 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2+y,+z
3 -x,+y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2-x,1/2-y,-z
7 +x,-y,1/2+z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 8.9145
_cell_length_b 8.9038
_cell_length_c 58.3318
_cell_angle_alpha 90.0
_cell_angle_beta 90.6848
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.270103390     0.754844890     0.887160920 
C2 C     0.182872710     0.728095160     0.909214320 
C3 C     0.278820330     0.658602010     0.928392910 
C4 C     0.192660600     0.631526570     0.950540960 
C5 C     0.288598330     0.562111720     0.969715400 
C6 C     0.202407200     0.535630530     0.991879440 
C7 C     0.298155720     0.466153160     1.011069190 
C8 C     0.211971950     0.440583020     1.033258540 
C9 C     0.307428310     0.370776930     1.052453700 
C10 C     0.221278700     0.346398010     1.074677020 
C11 C     0.316347500     0.275791260     1.093845300 
C12 C     0.230264890     0.252824560     1.116111590 
C13 C     0.324924300     0.180233110     1.135137280 
C14 C     0.236852070     0.158872800     1.157255920 
C15 C     0.334793910    -0.065557330     1.176804620 
C16 C     0.461794420    -0.262469670     1.200933960 
C17 C     0.560055490    -0.283097710     1.219728350 
C18 C     0.599555780    -0.425537300     1.227016120 
C19 C     0.540530890    -0.549243750     1.215460450 
C20 C     0.443216040    -0.531505500     1.196848070 
C21 C     0.403319930    -0.388847280     1.189491960 
N1 N     0.324035830     0.087512560     1.175552160 
N2 N     0.427901660    -0.115068560     1.194717600 
N3 N     0.582100620    -0.700693890     1.223081910 
O1 O     0.268398250    -0.149412100     1.163684780 
O2 O     0.528534500    -0.807471070     1.212557210 
O3 O     0.668172820    -0.711699910     1.239559310 
H1 H     0.199058990     0.804646440     0.873780830 
H2 H     0.364861290     0.830709520     0.890196220 
H3 H     0.315136970     0.649495120     0.880458930 
H4 H     0.086775100     0.654611740     0.905595110 
H5 H     0.135871130     0.834633330     0.915235970 
H6 H     0.375103360     0.732023720     0.932018700 
H7 H     0.325848450     0.551905700     0.922387260 
H8 H     0.096398200     0.558134060     0.946904360 
H9 H     0.145658300     0.738266440     0.956527140 
H10 H     0.385042590     0.635330100     0.973320630 
H11 H     0.335318730     0.455186020     0.963758230 
H12 H     0.105883630     0.462527390     0.988272810 
H13 H     0.155788030     0.642618540     0.997832990 
H14 H     0.394977980     0.538975370     1.014623760 
H15 H     0.344305830     0.358871800     1.005156860 
H16 H     0.114963320     0.368040620     1.029697300 
H17 H     0.166091460     0.547969090     1.039181230 
H18 H     0.404863220     0.442904890     1.055944880 
H19 H     0.352628980     0.262994480     1.046584470 
H20 H     0.123516410     0.274783060     1.071171590 
H21 H     0.176604830     0.454335940     1.080585120 
H22 H     0.414695390     0.346780760     1.097272260 
H23 H     0.360015420     0.167317620     1.088019100 
H24 H     0.131408390     0.182703060     1.112647310 
H25 H     0.187493390     0.361553770     1.122032520 
H26 H     0.424503260     0.249029970     1.138726160 
H27 H     0.364846250     0.070171000     1.129513400 
H28 H     0.138872870     0.088385780     1.153901710 
H29 H     0.196867040     0.266888550     1.163682510 
H30 H     0.380620640     0.153277000     1.186703490 
H31 H     0.477426560    -0.035775990     1.204552390 
H32 H     0.605576120    -0.186008570     1.228638280 
H33 H     0.674928040    -0.442877360     1.241415010 
H34 H     0.399509020    -0.630131060     1.188282560 
H35 H     0.328045890    -0.373043760     1.175104350 

#END
data_-172.613_gel25_15_28130 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 8.9145
_cell_length_b 8.9038
_cell_length_c 60.7916
_cell_angle_alpha 90.0
_cell_angle_beta 106.3684
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.495781530     1.245155070     0.612839080 
C2 C     0.364444050     1.271904810     0.590785680 
C3 C     0.422034490     1.341397970     0.571607090 
C4 C     0.291578670     1.368473410     0.549459040 
C5 C     0.349167520     1.437888270     0.530284600 
C6 C     0.218648320     1.464369460     0.508120560 
C7 C     0.276017340     1.533846840     0.488930810 
C8 C     0.145454870     1.559416980     0.466741450 
C9 C     0.202520920     1.629223090     0.447546300 
C10 C     0.071924660     1.653602010     0.425322970 
C11 C     0.128656920     1.724208770     0.406154700 
C12 C    -0.001958280     1.747175470     0.383888400 
C13 C     0.054649750     1.819766930     0.364862710 
C14 C    -0.077659740     1.841127250     0.342744070 
C15 C    -0.018815340     2.065557350     0.323195360 
C16 C     0.059926480     2.262469680     0.299066030 
C17 C     0.120598790     2.283097740     0.280271640 
C18 C     0.145523530     2.425537300     0.272983880 
C19 C     0.109609970     2.549243710     0.284539550 
C20 C     0.049519880     2.531505440     0.303151930 
C21 C     0.024335990     2.388847230     0.310508040 
N1 N    -0.027068480     1.912487500     0.324447820 
N2 N     0.038466470     2.115068590     0.305282390 
N3 N     0.135936750     2.700693820     0.276918090 
O1 O    -0.058971310     2.149412080     0.336315210 
O2 O     0.103420030     2.807470960     0.287442800 
O3 O     0.189054160     2.711699870     0.260440690 
H1 H     0.451497310     1.195353510     0.626219170 
H2 H     0.584468840     1.169290470     0.609803790 
H3 H     0.554219080     1.350504820     0.619541080 
H4 H     0.275584860     1.345388200     0.594404890 
H5 H     0.305399200     1.165366660     0.584764030 
H6 H     0.511065950     1.267976290     0.567981300 
H7 H     0.481073910     1.448094260     0.577612750 
H8 H     0.202589460     1.441865880     0.553095640 
H9 H     0.232604030     1.261733570     0.543472850 
H10 H     0.438401330     1.364669920     0.526679370 
H11 H     0.407802260     1.544813940     0.536241780 
H12 H     0.129338010     1.537472560     0.511727190 
H13 H     0.160122060     1.357381480     0.502167000 
H14 H     0.365730470     1.461024660     0.485376240 
H15 H     0.333992100     1.641128170     0.494843140 
H16 H     0.055568720     1.631959360     0.470302700 
H17 H     0.087729020     1.452030940     0.460818760 
H18 H     0.292973470     1.557095160     0.444055120 
H19 H     0.259460030     1.737005510     0.453415530 
H20 H    -0.018826770     1.725216920     0.428828400 
H21 H     0.015434630     1.545664110     0.419414870 
H22 H     0.220150900     1.653219300     0.402727740 
H23 H     0.183977210     1.832682380     0.411980890 
H24 H    -0.093886210     1.817296940     0.387352680 
H25 H    -0.056571620     1.638446280     0.377967460 
H26 H     0.147050970     1.750970100     0.361273830 
H27 H     0.105819440     1.929829010     0.370486590 
H28 H    -0.168930530     1.911614230     0.346098280 
H29 H    -0.130497930     1.733111530     0.336317470 
H30 H     0.007213690     1.846723090     0.313296490 
H31 H     0.068321800     2.035776050     0.295447600 
H32 H     0.148299570     2.186008640     0.271361710 
H33 H     0.192098010     2.442877380     0.258584990 
H34 H     0.022943860     2.630130950     0.311717440 
H35 H    -0.022162840     2.373043700     0.324895640 

#END
data_-172.607_gel25_14_27395 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 27.0427
_cell_length_b 9.8847
_cell_length_c 9.0391
_cell_angle_alpha 90.0
_cell_angle_beta 113.5262
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.775509030    -0.109466160    -0.315105760 
C2 C     0.819423750    -0.042147560    -0.169325710 
C3 C     0.862517060     0.028743880    -0.211107280 
C4 C     0.906612280     0.096549570    -0.066134980 
C5 C     0.949678280     0.167461550    -0.107923900 
C6 C     0.993634230     0.235648100     0.037068980 
C7 C     1.036748760     0.306555920    -0.004485710 
C8 C     1.080489840     0.375341900     0.140485000 
C9 C     1.123716620     0.446037390     0.099265900 
C10 C     1.167176900     0.515616360     0.244185220 
C11 C     1.210603160     0.585682280     0.203356610 
C12 C     1.253733300     0.656219240     0.348195180 
C13 C     1.297516770     0.724497720     0.307588510 
C14 C     1.340076310     0.794788370     0.453912390 
C15 C     1.426458110     0.785680450     0.424479620 
C16 C     1.510654430     0.818200720     0.375078780 
C17 C     1.539565790     0.913738700     0.325769880 
C18 C     1.587880170     0.879837840     0.316885150 
C19 C     1.607746860     0.749115330     0.357614440 
C20 C     1.579859420     0.653075850     0.406684100 
C21 C     1.531401960     0.686697130     0.415774370 
N1 N     1.382786550     0.858801660     0.418860230 
N2 N     1.462291140     0.860801710     0.380615150 
N3 N     1.658949500     0.712399410     0.348276440 
O1 O     1.433338780     0.667389370     0.465200340 
O2 O     1.675405830     0.596503660     0.384668210 
O3 O     1.682343020     0.799894750     0.304508980 
H1 H     0.745268230    -0.159105640    -0.281946930 
H2 H     0.754666300    -0.035147330    -0.409160690 
H3 H     0.792686640    -0.186089300    -0.368188660 
H4 H     0.838808570    -0.118144920    -0.075610130 
H5 H     0.801004600     0.031592020    -0.116092070 
H6 H     0.843150500     0.104778180    -0.304987090 
H7 H     0.881002290    -0.045001170    -0.264313390 
H8 H     0.925953890     0.020486080     0.027694220 
H9 H     0.888085110     0.170234780    -0.013007890 
H10 H     0.930330220     0.243329280    -0.202000120 
H11 H     0.968312530     0.093749220    -0.160678300 
H12 H     1.012952000     0.159818110     0.131211330 
H13 H     0.974972780     0.309398730     0.089707150 
H14 H     1.017418200     0.382064580    -0.099035590 
H15 H     1.055573620     0.232736560    -0.056522960 
H16 H     1.099741750     0.299911220     0.235180930 
H17 H     1.061638950     0.449321650     0.192268620 
H18 H     1.104456420     0.521021530     0.004000270 
H19 H     1.142787100     0.371944710     0.048334800 
H20 H     1.186289260     0.440769140     0.339699160 
H21 H     1.148096590     0.590081030     0.294672170 
H22 H     1.191521140     0.659967090     0.107109920 
H23 H     1.229998460     0.511090090     0.154133820 
H24 H     1.272543630     0.582115760     0.444783040 
H25 H     1.234365940     0.731569600     0.396735420 
H26 H     1.279223250     0.798620270     0.210705240 
H27 H     1.317821320     0.649179560     0.262778000 
H28 H     1.359109780     0.721179480     0.549929510 
H29 H     1.321524060     0.872655780     0.500996300 
H30 H     1.378454260     0.956457310     0.384574330 
H31 H     1.452601200     0.958130500     0.348914700 
H32 H     1.523775590     1.015437700     0.294208210 
H33 H     1.610450480     0.952237560     0.279149100 
H34 H     1.596499090     0.552516500     0.437429470 
H35 H     1.509268580     0.613555460     0.453573380 

#END
data_-172.580_gel25_14_16462 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 21.5544
_cell_length_b 5.6202
_cell_length_c 18.242
_cell_angle_alpha 90.0
_cell_angle_beta 87.8083
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.247955970     1.801662480     0.846395870 
C2 C     0.297050390     1.640592170     0.809396030 
C3 C     0.330333710     1.482104190     0.863682760 
C4 C     0.379499400     1.320070400     0.827219860 
C5 C     0.412752530     1.161571860     0.881488540 
C6 C     0.461741460     0.999007630     0.844904260 
C7 C     0.495062310     0.840462890     0.899096470 
C8 C     0.543773160     0.677062220     0.862351310 
C9 C     0.577254580     0.518767510     0.916468390 
C10 C     0.625599330     0.354258190     0.879523950 
C11 C     0.659374980     0.196849740     0.933609290 
C12 C     0.707285170     0.030993740     0.896440420 
C13 C     0.741615710    -0.123673800     0.950705140 
C14 C     0.789089470    -0.288659940     0.912358210 
C15 C     0.874983140    -0.348980700     0.995055260 
C16 C     0.952998150    -0.477988520     1.085675270 
C17 C     0.968928380    -0.665806060     1.132366390 
C18 C     1.020406830    -0.650395280     1.175001720 
C19 C     1.056574200    -0.445389850     1.171166930 
C20 C     1.041709530    -0.257616110     1.125403630 
C21 C     0.990130160    -0.272427630     1.082555440 
N1 N     0.823190110    -0.435279700     0.963066440 
N2 N     0.900349560    -0.508154310     1.044613600 
N3 N     1.111214020    -0.427707050     1.216315500 
O1 O     0.896799160    -0.153716180     0.980924630 
O2 O     1.142132030    -0.244931430     1.211863380 
O3 O     1.122795250    -0.597016090     1.255958160 
H1 H     0.224887970     1.912531590     0.806417950 
H2 H     0.212216120     1.696664870     0.875790140 
H3 H     0.268744490     1.920156810     0.886244680 
H4 H     0.331456380     1.749790060     0.779022060 
H5 H     0.275303930     1.528153320     0.768502220 
H6 H     0.295929710     1.372833520     0.894151540 
H7 H     0.352149620     1.594492190     0.904615300 
H8 H     0.413877120     1.429415660     0.796756270 
H9 H     0.357640860     1.207826020     0.786293130 
H10 H     0.378368360     1.052579070     0.912068790 
H11 H     0.434751010     1.273751250     0.922317250 
H12 H     0.496096450     1.107959870     0.814267550 
H13 H     0.439702630     0.886791730     0.804110920 
H14 H     0.460694360     0.732091270     0.929923940 
H15 H     0.517319910     0.952625180     0.939724540 
H16 H     0.578065310     0.785364010     0.831389850 
H17 H     0.521453620     0.564658560     0.821826480 
H18 H     0.542953740     0.411264260     0.947704080 
H19 H     0.599873670     0.631132520     0.956749150 
H20 H     0.659756620     0.461647880     0.848049290 
H21 H     0.602898920     0.241282010     0.839451910 
H22 H     0.625246770     0.090429980     0.965469010 
H23 H     0.682504890     0.309709530     0.973310860 
H24 H     0.741147540     0.137330430     0.864198220 
H25 H     0.684055370    -0.083164020     0.857092990 
H26 H     0.708250660    -0.230492620     0.983500350 
H27 H     0.766080250    -0.010567810     0.988964390 
H28 H     0.823083940    -0.183347810     0.880570410 
H29 H     0.766321080    -0.407807020     0.874360180 
H30 H     0.806489880    -0.597657620     0.976124790 
H31 H     0.878469330    -0.665291850     1.052173280 
H32 H     0.940462860    -0.825001810     1.135024460 
H33 H     1.033118050    -0.793300570     1.211087910 
H34 H     1.070857190    -0.101102140     1.123812950 
H35 H     0.977938670    -0.128641390     1.046786030 

#END
data_-172.442_gel25_14_29422 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 21.9555
_cell_length_b 5.5746
_cell_length_c 17.9555
_cell_angle_alpha 90.0
_cell_angle_beta 91.1068
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.225238800    -5.083605740     0.413244780 
C2 C     0.273404510    -4.922941590     0.450481200 
C3 C     0.309263760    -4.773765180     0.394753120 
C4 C     0.357526160    -4.612202820     0.431437140 
C5 C     0.393355220    -4.463010010     0.375726320 
C6 C     0.441444110    -4.300877790     0.412522430 
C7 C     0.477337300    -4.151637580     0.356890640 
C8 C     0.525154300    -3.988610450     0.393832580 
C9 C     0.561200410    -3.839632510     0.338284400 
C10 C     0.608659950    -3.675421190     0.375405550 
C11 C     0.644986590    -3.527367500     0.319907780 
C12 C     0.692022520    -3.361721040     0.357229040 
C13 C     0.728878070    -3.216515770     0.301595320 
C14 C     0.775436990    -3.051553390     0.340106920 
C15 C     0.863146850    -3.010941340     0.258200200 
C16 C     0.943956360    -2.901143360     0.167293500 
C17 C     0.962751470    -2.719439460     0.118433550 
C18 C     1.014659210    -2.746207710     0.076917680 
C19 C     1.048373050    -2.956570320     0.084075230 
C20 C     1.030656910    -3.138468290     0.132026040 
C21 C     0.978637770    -3.112266200     0.173761060 
N1 N     0.811876400    -2.914004560     0.288157130 
N2 N     0.891074390    -2.859560740     0.207021620 
N3 N     1.103454170    -2.986305010     0.040130490 
O1 O     0.882489670    -3.208546280     0.275261670 
O2 O     1.132172790    -3.173574670     0.047519560 
O3 O     1.117582940    -2.821882680    -0.001516830 
H1 H     0.200293950    -5.187750230     0.454264480 
H2 H     0.192046450    -4.977031760     0.381265380 
H3 H     0.246100480    -5.210156300     0.374743870 
H4 H     0.305219370    -5.033468870     0.483458860 
H5 H     0.251517070    -4.802250260     0.490077600 
H6 H     0.277454790    -4.663176060     0.361678640 
H7 H     0.331221140    -4.894418260     0.355119000 
H8 H     0.389308920    -4.722864510     0.464506360 
H9 H     0.335525990    -4.491689930     0.471065640 
H10 H     0.361567440    -4.352716300     0.342542450 
H11 H     0.415489790    -4.583462740     0.336200640 
H12 H     0.473201590    -4.411120470     0.445762240 
H13 H     0.419271500    -4.180387620     0.452010680 
H14 H     0.445569200    -4.042000620     0.323463340 
H15 H     0.499719200    -4.272080600     0.317575840 
H16 H     0.556843840    -4.098152100     0.427392690 
H17 H     0.502717200    -3.867929080     0.433038330 
H18 H     0.529505650    -3.730926420     0.304454640 
H19 H     0.583923160    -3.960282220     0.299334530 
H20 H     0.640206290    -3.783967350     0.409472030 
H21 H     0.585869690    -3.554170870     0.414134910 
H22 H     0.613474640    -3.419847160     0.285462270 
H23 H     0.668186190    -3.648508600     0.281565420 
H24 H     0.723260680    -3.469080440     0.392053400 
H25 H     0.668747830    -3.239302630     0.395195600 
H26 H     0.698151430    -3.108796180     0.266220100 
H27 H     0.753334480    -3.337895190     0.264757140 
H28 H     0.806829120    -3.157950650     0.374463690 
H29 H     0.752702970    -2.924325570     0.376666120 
H30 H     0.797252350    -2.750008820     0.272686730 
H31 H     0.871129840    -2.699567680     0.197026310 
H32 H     0.936186960    -2.556000010     0.113188230 
H33 H     1.029559100    -2.608091550     0.039191280 
H34 H     1.057950210    -3.299415470     0.136181100 
H35 H     0.964252110    -3.251369670     0.211191290 

#END
data_-172.290_gel25_33_14555 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 57.1616
_cell_length_b 8.8778
_cell_length_c 4.469
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.616936500     0.458008340     0.479350380 
C2 C     0.594737630     0.493379270     0.657157700 
C3 C     0.575459390     0.564627520     0.466149750 
C4 C     0.553164420     0.600312560     0.641824600 
C5 C     0.533889950     0.671481660     0.450840600 
C6 C     0.511575200     0.706576630     0.626622500 
C7 C     0.492285770     0.777818660     0.436015440 
C8 C     0.469939780     0.812007330     0.611851010 
C9 C     0.450647220     0.883589880     0.421805490 
C10 C     0.428259470     0.916592920     0.597662600 
C11 C     0.408999630     0.988983670     0.408328380 
C12 C     0.386559590     1.020580910     0.584158890 
C13 C     0.367457490     1.094937060     0.395469160 
C14 C     0.345161320     1.124955020     0.575336620 
C15 C     0.326422990     1.351416620     0.369939690 
C16 C     0.302809390     1.550500620     0.109669560 
C17 C     0.283629310     1.572628750    -0.082735480 
C18 C     0.276988380     1.715819170    -0.169249820 
C19 C     0.289589170     1.838775830    -0.062973910 
C20 C     0.308599500     1.819556530     0.127396030 
C21 C     0.315309370     1.676143100     0.214696560 
N1 N     0.326806340     1.198145030     0.401443880 
N2 N     0.308320470     1.402424110     0.185619870 
N3 N     0.282658560     1.991006360    -0.154138270 
O1 O     0.340392430     1.434308020     0.493206460 
O2 O     0.294099880     2.097084630    -0.057328530 
O3 O     0.265801080     2.003318680    -0.322193430 
H1 H     0.630384200     0.407119220     0.620883010 
H2 H     0.613254850     0.379587590     0.296382720 
H3 H     0.624329910     0.560293710     0.380689000 
H4 H     0.599002380     0.569311410     0.842806030 
H5 H     0.588033610     0.389796680     0.759646290 
H6 H     0.571188040     0.488752590     0.280129300 
H7 H     0.582148010     0.668371680     0.363601670 
H8 H     0.557446580     0.676154780     0.827803100 
H9 H     0.546495360     0.496518930     0.744319080 
H10 H     0.529640540     0.595799680     0.264479590 
H11 H     0.540530950     0.775478360     0.348903010 
H12 H     0.515825470     0.782145500     0.813149040 
H13 H     0.504937370     0.602513170     0.728361570 
H14 H     0.488089810     0.702507780     0.248860850 
H15 H     0.498883980     0.882202340     0.335202240 
H16 H     0.474141160     0.887042560     0.799394370 
H17 H     0.463330000     0.707512280     0.712136510 
H18 H     0.446519120     0.808937450     0.233366040 
H19 H     0.457205830     0.988518600     0.322862200 
H20 H     0.432399520     0.990738950     0.786785800 
H21 H     0.421659550     0.811500550     0.695576310 
H22 H     0.404942450     0.915424260     0.217974990 
H23 H     0.415520680     1.094667560     0.312404980 
H24 H     0.390650400     1.093278630     0.775575390 
H25 H     0.379939140     0.914634860     0.678337190 
H26 H     0.363246480     1.023573430     0.202554910 
H27 H     0.373787120     1.202390400     0.306958190 
H28 H     0.349140810     1.198017220     0.765008000 
H29 H     0.338025560     1.019758210     0.664042940 
H30 H     0.314965400     1.133203160     0.295997060 
H31 H     0.297751580     1.323835560     0.094822940 
H32 H     0.273903400     1.476114650    -0.164582760 
H33 H     0.262302990     1.734307850    -0.316943710 
H34 H     0.317980780     1.917635960     0.205613080 
H35 H     0.329992240     1.659192970     0.362093340 

#END
data_-172.290_gel25_33_8927 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,+z
_cell_length_a 57.1615
_cell_length_b 8.8778
_cell_length_c 4.469
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.883063490     0.041991640     0.477407410 
C2 C     0.905262360     0.006620730     0.655214670 
C3 C     0.924540600    -0.064627540     0.464206740 
C4 C     0.946835570    -0.100312560     0.639881530 
C5 C     0.966110040    -0.171481690     0.448897540 
C6 C     0.988424800    -0.206576630     0.624679380 
C7 C     1.007714230    -0.277818690     0.434072340 
C8 C     1.030060220    -0.312007330     0.609907850 
C9 C     1.049352780    -0.383589920     0.419862340 
C10 C     1.071740530    -0.416592920     0.595719390 
C11 C     1.091000380    -0.488983710     0.406385180 
C12 C     1.113440420    -0.520580920     0.582215630 
C13 C     1.132542520    -0.594937100     0.393525920 
C14 C     1.154838700    -0.624955040     0.573393310 
C15 C     1.173577020    -0.851416630     0.367996460 
C16 C     1.197190620    -1.050500650     0.107726400 
C17 C     1.216370700    -1.072628830    -0.084678640 
C18 C     1.223011630    -1.215819230    -0.171192920 
C19 C     1.210410830    -1.338775840    -0.064916960 
C20 C     1.191400510    -1.319556500     0.125452980 
C21 C     1.184690630    -1.176143080     0.212753450 
N1 N     1.173193670    -0.698145070     0.399500590 
N2 N     1.191679540    -0.902424160     0.183676650 
N3 N     1.217341440    -1.491006350    -0.156081260 
O1 O     1.159607580    -0.934307990     0.491263270 
O2 O     1.205900120    -1.597084570    -0.059271470 
O3 O     1.234198920    -1.503318710    -0.324136430 
H1 H     0.869615790     0.092880790     0.618940030 
H2 H     0.886745140     0.120412340     0.294439740 
H3 H     0.875670070    -0.060293720     0.378746110 
H4 H     0.900997620    -0.069311340     0.840863010 
H5 H     0.911966380     0.110203320     0.757703190 
H6 H     0.928811950     0.011247330     0.278186280 
H7 H     0.917851980    -0.168371690     0.361658730 
H8 H     0.942553410    -0.176154720     0.825860030 
H9 H     0.953504640     0.003481070     0.742375940 
H10 H     0.970359460    -0.095799760     0.262536530 
H11 H     0.959469040    -0.275478380     0.346960020 
H12 H     0.984174530    -0.282145440     0.811205930 
H13 H     0.995062630    -0.102513180     0.726418380 
H14 H     1.011910190    -0.202507870     0.246917740 
H15 H     1.001116010    -0.382202360     0.333259210 
H16 H     1.025858850    -0.387042510     0.797451220 
H17 H     1.036670010    -0.207512300     0.710193270 
H18 H     1.053480880    -0.308937540     0.231422880 
H19 H     1.042794170    -0.488518620     0.320919120 
H20 H     1.067600480    -0.490738900     0.784842590 
H21 H     1.078340460    -0.311500570     0.693633030 
H22 H     1.095057550    -0.415424350     0.216031790 
H23 H     1.084479320    -0.594667590     0.310461850 
H24 H     1.109349610    -0.593278580     0.773632140 
H25 H     1.120060870    -0.414634880     0.676393860 
H26 H     1.136753530    -0.523573530     0.200611660 
H27 H     1.126212890    -0.702390430     0.305015020 
H28 H     1.150859200    -0.698017180     0.763064700 
H29 H     1.161974450    -0.519758240     0.662099560 
H30 H     1.185034610    -0.633203240     0.294053730 
H31 H     1.202248430    -0.823835650     0.092879680 
H32 H     1.226096610    -0.976114770    -0.166525970 
H33 H     1.237697020    -1.234307950    -0.318886820 
H34 H     1.182019220    -1.417635890     0.203670080 
H35 H     1.170007760    -1.159192920     0.360150240 

#END
data_-172.256_gel25_14_15044 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 39.7117
_cell_length_b 4.7062
_cell_length_c 15.8202
_cell_angle_alpha 90.0
_cell_angle_beta 49.1535
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.724415830    -0.479294440    -0.362517960 
C2 C     0.680965030    -0.612922780    -0.260155970 
C3 C     0.643103720    -0.397471090    -0.188760420 
C4 C     0.599468360    -0.529026350    -0.086202050 
C5 C     0.561616180    -0.313653650    -0.014858250 
C6 C     0.517958160    -0.445745940     0.087440160 
C7 C     0.480074750    -0.230651030     0.158909990 
C8 C     0.436380630    -0.363471740     0.260798660 
C9 C     0.398481070    -0.148613840     0.332531440 
C10 C     0.354738140    -0.282345200     0.433880950 
C11 C     0.316878000    -0.067498910     0.506053440 
C12 C     0.273072080    -0.202265150     0.606765400 
C13 C     0.235458810     0.013516710     0.679662720 
C14 C     0.191955400    -0.125915430     0.779562550 
C15 C     0.151175720     0.217766050     0.933987070 
C16 C     0.102002580     0.587865650     1.080492910 
C17 C     0.065590460     0.767986550     1.124170300 
C18 C     0.049560650     0.948611670     1.212262250 
C19 C     0.070010190     0.950203740     1.257601110 
C20 C     0.106031350     0.773986680     1.215778630 
C21 C     0.122195490     0.592524780     1.127460930 
N1 N     0.155749030     0.076253730     0.851435340 
N2 N     0.116044120     0.412570950     0.991625320 
N3 N     0.053211820     1.141552420     1.350986030 
O1 O     0.175201720     0.175006340     0.955211450 
O2 O     0.071921520     1.138582200     1.389098730 
O3 O     0.021389220     1.293632060     1.385532520 
H1 H     0.750834890    -0.637704690    -0.412020450 
H2 H     0.719931680    -0.378876930    -0.416963790 
H3 H     0.736066750    -0.315458040    -0.337825640 
H4 H     0.686611060    -0.717404020    -0.208413560 
H5 H     0.670643900    -0.780912820    -0.287054670 
H6 H     0.637444680    -0.292624090    -0.240495670 
H7 H     0.653391680    -0.229312240    -0.161735780 
H8 H     0.605148840    -0.633858740    -0.034520080 
H9 H     0.589218870    -0.697171000    -0.113315100 
H10 H     0.555994660    -0.208361110    -0.066587160 
H11 H     0.571805790    -0.145849740     0.012510620 
H12 H     0.523583750    -0.551266900     0.139123040 
H13 H     0.507776790    -0.613425690     0.060002330 
H14 H     0.474547130    -0.124378250     0.107145680 
H15 H     0.490170380    -0.063549210     0.186743770 
H16 H     0.441924550    -0.470287710     0.312439760 
H17 H     0.426267320    -0.530198680     0.232874290 
H18 H     0.393068580    -0.040715150     0.280794100 
H19 H     0.408482720     0.017253930     0.360995350 
H20 H     0.360184460    -0.391214750     0.485382780 
H21 H     0.344665100    -0.447445710     0.405322490 
H22 H     0.311576950     0.042898650     0.454503010 
H23 H     0.326781130     0.096288540     0.535391670 
H24 H     0.278456150    -0.314224300     0.657866270 
H25 H     0.262991880    -0.364747220     0.577357580 
H26 H     0.229816670     0.127749360     0.629465690 
H27 H     0.244934190     0.172113580     0.711377980 
H28 H     0.197123750    -0.236105230     0.830975220 
H29 H     0.180893770    -0.283178980     0.751379060 
H30 H     0.135249960     0.117297900     0.836287970 
H31 H     0.098267250     0.430953510     0.967035670 
H32 H     0.049847310     0.765400470     1.088302310 
H33 H     0.021642760     1.088003040     1.246519210 
H34 H     0.121090770     0.780829580     1.253059920 
H35 H     0.150069940     0.454537530     1.094031140 

#END
data_-172.175_gel25_61_13236 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,1/2-y,1/2+z
8 1/2+x,+y,1/2-z
_cell_length_a 60.4923
_cell_length_b 4.4736
_cell_length_c 16.5774
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.610858910     0.620204200     0.227559790 
C2 C     0.591140470     0.441879390     0.259535050 
C3 C     0.571068820     0.637661610     0.278776420 
C4 C     0.551241530     0.461400660     0.310727140 
C5 C     0.531174160     0.657117180     0.329930450 
C6 C     0.511333290     0.480364030     0.361589200 
C7 C     0.491254270     0.675748050     0.380860720 
C8 C     0.471390910     0.498342110     0.412061620 
C9 C     0.451310860     0.693401140     0.431553560 
C10 C     0.431416860     0.515185840     0.462151370 
C11 C     0.411367280     0.710118150     0.482115850 
C12 C     0.391433940     0.530988290     0.511994050 
C13 C     0.371523490     0.726749870     0.533019700 
C14 C     0.351767470     0.543052770     0.562441840 
C15 C     0.330993420     0.848518610     0.659434130 
C16 C     0.305414090     1.181810530     0.737650390 
C17 C     0.285771420     1.348885480     0.731796340 
C18 C     0.277858000     1.508733760     0.797019680 
C19 C     0.289634670     1.502397150     0.869095860 
C20 C     0.309081730     1.338780410     0.876249880 
C21 C     0.317067510     1.178154260     0.810982590 
N1 N     0.332680570     0.725233030     0.584156850 
N2 N     0.312220150     1.027276540     0.668999190 
N3 N     0.281349540     1.671760460     0.938511400 
O1 O     0.344469210     0.803547380     0.712629400 
O2 O     0.292084350     1.662294340     1.001151800 
O3 O     0.264144080     1.813229890     0.929825460 
H1 H     0.624932360     0.475083050     0.214232590 
H2 H     0.606548600     0.739222090     0.172071830 
H3 H     0.616315210     0.786847360     0.271595740 
H4 H     0.596036380     0.319655210     0.314010120 
H5 H     0.586369960     0.271835380     0.215193730 
H6 H     0.566163440     0.760262230     0.224298750 
H7 H     0.575823270     0.807838500     0.323194200 
H8 H     0.556156960     0.338835280     0.365185130 
H9 H     0.546505360     0.291272430     0.266280580 
H10 H     0.526285380     0.780189450     0.275523190 
H11 H     0.535886830     0.826804030     0.374525990 
H12 H     0.516224950     0.357067420     0.415952940 
H13 H     0.506622540     0.310828020     0.316943100 
H14 H     0.486406930     0.799874570     0.326577680 
H15 H     0.495932700     0.844549810     0.425745970 
H16 H     0.476248280     0.373687560     0.466237510 
H17 H     0.466698340     0.329952740     0.367074680 
H18 H     0.446512670     0.819242700     0.377500120 
H19 H     0.455962670     0.860716480     0.476871960 
H20 H     0.436235120     0.388405880     0.516005490 
H21 H     0.426719510     0.348680720     0.416661000 
H22 H     0.406613190     0.838539350     0.428460080 
H23 H     0.416001750     0.874994590     0.528071370 
H24 H     0.396233900     0.401084320     0.565302800 
H25 H     0.386694590     0.367451640     0.465753430 
H26 H     0.366589730     0.858710410     0.480257620 
H27 H     0.376022850     0.885443610     0.580491730 
H28 H     0.356446910     0.414856090     0.615783640 
H29 H     0.346496960     0.384385360     0.516097100 
H30 H     0.321213000     0.767526360     0.541691140 
H31 H     0.302156050     1.049227470     0.620886930 
H32 H     0.276694400     1.352616180     0.675360840 
H33 H     0.262804570     1.637961550     0.793291970 
H34 H     0.317796220     1.338932150     0.933159480 
H35 H     0.332105390     1.050147940     0.815467620 

#END
data_-172.168_gel25_60_92997 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 4.4855
_cell_length_b 16.1155
_cell_length_c 62.8552
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.789642210     0.467776300     0.395568830 
C2 C     0.975760900     0.505085680     0.413580700 
C3 C     0.793314920     0.523119390     0.433635190 
C4 C     0.977477570     0.560377560     0.451760800 
C5 C     0.795101950     0.578372960     0.471811050 
C6 C     0.979830770     0.615340630     0.489948820 
C7 C     0.797779670     0.633412480     0.510008490 
C8 C     0.983278990     0.669922730     0.528167010 
C9 C     0.801501860     0.688226360     0.548225270 
C10 C     0.987966770     0.724133310     0.566412320 
C11 C     0.806183840     0.742921820     0.586438670 
C12 C     0.993752300     0.778108280     0.604662640 
C13 C     0.810791650     0.797961680     0.624554340 
C14 C     1.002856150     0.832742390     0.642589930 
C15 C     0.694431420     0.928822070     0.663458770 
C16 C     0.366535480     1.005531920     0.689148140 
C17 C     0.217933130     0.998247950     0.708774990 
C18 C     0.050845180     1.063151410     0.716791190 
C19 C     0.031210660     1.136345740     0.705134520 
C20 C     0.176243270     1.144921680     0.685705030 
C21 C     0.344054810     1.079980490     0.677616100 
N1 N     0.832560250     0.853466430     0.661627820 
N2 N     0.530024400     0.937105950     0.682234010 
N3 N    -0.145974610     1.205422980     0.713531120 
O1 O     0.716060400     0.983146310     0.650083440 
O2 O    -0.159514210     1.269062700     0.702902940 
O3 O    -0.270490480     1.195471100     0.730716960 
H1 H     0.925325620     0.455430900     0.381472150 
H2 H     0.687447620     0.409161520     0.400477510 
H3 H     0.609638790     0.509789210     0.390867810 
H4 H     1.080890640     0.562669050     0.408099960 
H5 H     1.158650870     0.462763250     0.417609450 
H6 H     0.687819490     0.465527800     0.439126700 
H7 H     0.610288800     0.565519320     0.429622110 
H8 H     1.082934200     0.617947580     0.446259870 
H9 H     1.160446850     0.517945860     0.455756660 
H10 H     0.689108360     0.520844520     0.477288390 
H11 H     0.612556830     0.620966750     0.467835150 
H12 H     1.086054740     0.672827900     0.484467920 
H13 H     1.162235860     0.572692270     0.493923750 
H14 H     0.690676520     0.575990840     0.515450130 
H15 H     0.616076600     0.676321060     0.506060310 
H16 H     1.090922820     0.727242410     0.522713900 
H17 H     1.164606850     0.626903980     0.532131040 
H18 H     0.692602430     0.631008070     0.553626240 
H19 H     0.621199730     0.731606400     0.544294210 
H20 H     1.097827240     0.781161060     0.560988820 
H21 H     1.167540010     0.680566720     0.570391460 
H22 H     0.694595180     0.686065440     0.591806890 
H23 H     0.628175340     0.786997880     0.582510700 
H24 H     1.106855150     0.834629580     0.599245380 
H25 H     1.170579830     0.733725280     0.608698510 
H26 H     0.695631360     0.741977600     0.630106750 
H27 H     0.638694620     0.843707920     0.620722230 
H28 H     1.114353790     0.889278450     0.637295780 
H29 H     1.175303950     0.788212190     0.647157820 
H30 H     0.809523050     0.810047520     0.673015250 
H31 H     0.527326610     0.888121330     0.692208860 
H32 H     0.234411930     0.940946380     0.717758330 
H33 H    -0.064389740     1.058328260     0.731834370 
H34 H     0.156096510     1.202673150     0.677084880 
H35 H     0.457917650     1.085561960     0.662589890 

#END
data_-172.150_gel25_14_33575 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.6411
_cell_length_b 16.8181
_cell_length_c 28.6786
_cell_angle_alpha 90.0
_cell_angle_beta 125.9263
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.214221110     0.731690070     0.202018350 
C2 C    -0.145486050     0.669725850     0.172467370 
C3 C    -0.119710520     0.705463970     0.126526130 
C4 C    -0.050666510     0.643985120     0.096740390 
C5 C    -0.024787130     0.679720180     0.050830980 
C6 C     0.045349120     0.618203700     0.021237980 
C7 C     0.071169240     0.653829810    -0.024704300 
C8 C     0.142999130     0.592283750    -0.054003940 
C9 C     0.168223870     0.627759330    -0.100059910 
C10 C     0.242279880     0.566186600    -0.128977420 
C11 C     0.265890210     0.601494540    -0.175277540 
C12 C     0.342608700     0.539901810    -0.203745370 
C13 C     0.361889320     0.575138820    -0.250587150 
C14 C     0.439895260     0.512607400    -0.278296560 
C15 C     0.207333730     0.551408350    -0.378920670 
C16 C     0.056851140     0.601264130    -0.475211940 
C17 C     0.163204080     0.637768100    -0.503706580 
C18 C    -0.021785690     0.654659360    -0.561873060 
C19 C    -0.316692310     0.634976600    -0.592152850 
C20 C    -0.426550450     0.598863650    -0.564876150 
C21 C    -0.241715210     0.581817550    -0.506554840 
N1 N     0.454837800     0.544525630    -0.323795250 
N2 N     0.258249370     0.586365060    -0.416520500 
N3 N    -0.514279850     0.652813530    -0.653860360 
O1 O    -0.031945220     0.528534400    -0.393492260 
O2 O    -0.772895190     0.634898360    -0.679379520 
O3 O    -0.409126480     0.684672380    -0.676361150 
H1 H    -0.231029880     0.704612060     0.234628420 
H2 H    -0.043402240     0.777235180     0.223292490 
H3 H    -0.421632170     0.761808450     0.170819000 
H4 H    -0.316238080     0.623907330     0.152647630 
H5 H     0.059225680     0.639101950     0.204815440 
H6 H     0.051025510     0.751374260     0.146313260 
H7 H    -0.324583310     0.736091490     0.094105940 
H8 H    -0.221414720     0.598093500     0.076973900 
H9 H     0.154166120     0.613385510     0.129194860 
H10 H     0.145520550     0.725733020     0.070563830 
H11 H    -0.229825960     0.710154020     0.018288820 
H12 H    -0.124793190     0.572149180     0.001548770 
H13 H     0.250496510     0.587824160     0.053803220 
H14 H     0.240593140     0.700083790    -0.005068030 
H15 H    -0.134338000     0.683938770    -0.057402800 
H16 H    -0.026042030     0.545934330    -0.073531100 
H17 H     0.348815710     0.562304700    -0.021285580 
H18 H     0.336243060     0.674390290    -0.080617300 
H19 H    -0.038104540     0.657350700    -0.132954980 
H20 H     0.074953700     0.519389620    -0.148218270 
H21 H     0.449244910     0.536835270    -0.096079510 
H22 H     0.431827600     0.648665250    -0.156190420 
H23 H     0.058270660     0.630269260    -0.208421940 
H24 H     0.177773850     0.492483960    -0.222478870 
H25 H     0.551472880     0.511513340    -0.170628150 
H26 H     0.525445300     0.622853240    -0.232460250 
H27 H     0.151883710     0.601840400    -0.284403550 
H28 H     0.275348020     0.465563230    -0.297289770 
H29 H     0.651390250     0.485277340    -0.246004840 
H30 H     0.648969370     0.564128290    -0.313342820 
H31 H     0.465250750     0.603138250    -0.399836060 
H32 H     0.393467880     0.652923930    -0.479762260 
H33 H     0.057128250     0.682696550    -0.584243800 
H34 H    -0.656814350     0.584400800    -0.589748650 
H35 H    -0.323124080     0.553845400    -0.484735920 

#END
data_-172.122_gel25_14_33062 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 30.7521
_cell_length_b 4.8595
_cell_length_c 15.0562
_cell_angle_alpha 90.0
_cell_angle_beta 91.089
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.273756560     0.706779030     0.772336370 
C2 C     0.317971650     0.841775420     0.757554850 
C3 C     0.354438920     0.718136850     0.815520260 
C4 C     0.398820880     0.851538420     0.801177640 
C5 C     0.435277840     0.727856860     0.859100240 
C6 C     0.479669820     0.860799590     0.844433420 
C7 C     0.516161690     0.737456920     0.902333970 
C8 C     0.560569400     0.869604970     0.887184960 
C9 C     0.597088980     0.747000370     0.945177630 
C10 C     0.641518370     0.878068420     0.929404610 
C11 C     0.678023400     0.756787230     0.987718860 
C12 C     0.722482990     0.886528370     0.971212590 
C13 C     0.758797640     0.767731100     1.030491240 
C14 C     0.802965330     0.899574440     1.012637380 
C15 C     0.845481020     0.899716490     1.152384400 
C16 C     0.895042170     0.824046930     1.284483500 
C17 C     0.929037480     0.656938190     1.317516230 
C18 C     0.946871070     0.700503290     1.401273590 
C19 C     0.930688650     0.913229340     1.452932860 
C20 C     0.897116330     1.080942140     1.421630600 
C21 C     0.879154920     1.037929100     1.337667290 
N1 N     0.838022170     0.792857070     1.069415690 
N2 N     0.878932720     0.765895090     1.199389220 
N3 N     0.949420010     0.960413420     1.541902230 
O1 O     0.825124720     1.093657030     1.181495710 
O2 O     0.934472150     1.148998450     1.585911760 
O3 O     0.978979460     0.808202600     1.567126450 
H1 H     0.248354840     0.798620310     0.730091420 
H2 H     0.274839400     0.486472460     0.757475990 
H3 H     0.263883120     0.729048120     0.841414320 
H4 H     0.315736200     1.063058900     0.770939620 
H5 H     0.326565870     0.822610950     0.687479850 
H6 H     0.356685010     0.496594390     0.802216580 
H7 H     0.345879710     0.737367520     0.885681710 
H8 H     0.396553030     1.073037390     0.814474120 
H9 H     0.407341430     0.832255290     0.731004910 
H10 H     0.437488990     0.506246590     0.845951810 
H11 H     0.426824190     0.747713050     0.929287310 
H12 H     0.477453690     1.082445640     0.857500190 
H13 H     0.488112380     0.840732390     0.774241920 
H14 H     0.518283490     0.515624600     0.889507830 
H15 H     0.507816660     0.758473760     0.972542650 
H16 H     0.558429210     1.091518450     0.899815300 
H17 H     0.568924620     0.848050500     0.816991940 
H18 H     0.599102970     0.524826720     0.932896830 
H19 H     0.588862300     0.769915690     1.015381950 
H20 H     0.639466580     1.100370240     0.941330770 
H21 H     0.649801700     0.854118790     0.859252280 
H22 H     0.679937190     0.534151050     0.976298130 
H23 H     0.669933740     0.782705130     1.057860550 
H24 H     0.720479450     1.109325030     0.982048660 
H25 H     0.730723110     0.858820670     0.901157360 
H26 H     0.761066420     0.544688750     1.020516950 
H27 H     0.751221970     0.800777690     1.100404140 
H28 H     0.801163100     1.121103510     1.023877140 
H29 H     0.812122620     0.867269210     0.943592760 
H30 H     0.855512810     0.632303170     1.047604820 
H31 H     0.893625010     0.607390680     1.168873940 
H32 H     0.941455220     0.491497150     1.276791820 
H33 H     0.972967360     0.573591980     1.427412190 
H34 H     0.885361620     1.244253140     1.463571910 
H35 H     0.853131280     1.165930620     1.312359200 

#END
data_-172.058_gel25_14_21241 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 18.1838
_cell_length_b 49.8996
_cell_length_c 8.9157
_cell_angle_alpha 90.0
_cell_angle_beta 164.0476
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.751948510     0.368172380     0.682731810 
C2 C     0.847403360     0.381632460     1.014492300 
C3 C     0.735245880     0.409938230     0.815208170 
C4 C     0.829287480     0.423572960     1.144004920 
C5 C     0.717074570     0.451865190     0.944627440 
C6 C     0.810516170     0.465433170     1.272581580 
C7 C     0.698595620     0.493732370     1.073925070 
C8 C     0.791037140     0.507202030     1.400406130 
C9 C     0.679849490     0.535528880     1.203230000 
C10 C     0.770946660     0.548872130     1.527704990 
C11 C     0.661186600     0.577258430     1.333068150 
C12 C     0.750645980     0.590455340     1.655078780 
C13 C     0.643836040     0.618970060     1.464920910 
C14 C     0.734832420     0.631734190     1.790845150 
C15 C     0.776570060     0.680241310     1.832304620 
C16 C     0.737979760     0.730248320     1.735705620 
C17 C     0.573801560     0.752178320     1.450828670 
C18 C     0.644941330     0.777965060     1.550288020 
C19 C     0.882681100     0.782013360     1.938501940 
C20 C     1.048013590     0.760639480     2.224929370 
C21 C     0.977379020     0.734752230     2.126402700 
N1 N     0.639118850     0.659114900     1.623026090 
N2 N     0.651228340     0.704927080     1.610194720 
N3 N     0.959242240     0.809315360     2.045633240 
O1 O     0.988039420     0.677636890     2.180747110 
O2 O     1.169505060     0.812260760     2.389180560 
O3 O     0.808208230     0.827631660     1.784827620 
H1 H     0.834642090     0.348000520     0.833079220 
H2 H     0.533651970     0.366491390     0.252520630 
H3 H     0.812273340     0.379749090     0.702413860 
H4 H     1.066615120     0.382516080     1.445178210 
H5 H     0.790332280     0.369304240     0.999224260 
H6 H     0.515819180     0.409078660     0.384015830 
H7 H     0.792400750     0.422299540     0.830644630 
H8 H     1.048682190     0.424422510     1.575081280 
H9 H     0.772100200     0.411194040     1.128411040 
H10 H     0.497678430     0.451027240     0.513228800 
H11 H     0.774776290     0.464270700     0.961444410 
H12 H     1.029910300     0.466250480     1.704055290 
H13 H     0.752617320     0.453023460     1.255333680 
H14 H     0.479195380     0.492933070     0.641913880 
H15 H     0.757351830     0.506179340     1.093181530 
H16 H     1.010432020     0.507949260     1.832578850 
H17 H     0.731768600     0.494765700     1.380103200 
H18 H     0.460449190     0.534812050     0.770312600 
H19 H     0.740346940     0.548011120     1.226396920 
H20 H     0.990321930     0.549492990     1.960871380 
H21 H     0.709451900     0.536430030     1.502575100 
H22 H     0.441816860     0.576698970     0.898971500 
H23 H     0.724441230     0.589763910     1.362355450 
H24 H     0.969942310     0.590845960     2.089446280 
H25 H     0.685632520     0.578039370     1.622470790 
H26 H     0.424559660     0.618881170     1.030327840 
H27 H     0.713485410     0.631587570     1.509022730 
H28 H     0.952990680     0.632303330     2.222948150 
H29 H     0.665361740     0.619937390     1.750358780 
H30 H     0.464769640     0.662042560     1.335158840 
H31 H     0.476336160     0.704762010     1.323582610 
H32 H     0.388744270     0.748839290     1.148744630 
H33 H     0.520593590     0.794968440     1.334187260 
H34 H     1.231222520     0.764529360     2.523598860 
H35 H     1.103123490     0.717959400     2.344635910 

#END
data_-171.926_gel25_14_364 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 5.758
_cell_length_b 16.5987
_cell_length_c 34.3048
_cell_angle_alpha 90.0
_cell_angle_beta 42.9056
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.675928980     0.267825860     0.313984110 
C2 C     0.695785520     0.331139710     0.343867990 
C3 C     0.669658710     0.294981440     0.388019570 
C4 C     0.689614090     0.357806010     0.418122050 
C5 C     0.663631020     0.321652160     0.462242020 
C6 C     0.684916580     0.384527990     0.492151260 
C7 C     0.658812610     0.348483590     0.536305930 
C8 C     0.682159010     0.411409760     0.565920340 
C9 C     0.655287830     0.375510510     0.610192280 
C10 C     0.681340780     0.438490470     0.639422300 
C11 C     0.652514610     0.402741680     0.683944520 
C12 C     0.681797500     0.465773870     0.712721770 
C13 C     0.647941060     0.430045960     0.757796650 
C14 C     0.679304270     0.494046980     0.785843980 
C15 C     0.325935940     0.451620050     0.884729790 
C16 C     0.062150610     0.398933650     0.978754870 
C17 C     0.138903300     0.362990550     1.005416700 
C18 C    -0.116917090     0.343513160     1.062932070 
C19 C    -0.453838950     0.360006920     1.094399550 
C20 C    -0.535573230     0.395508450     1.068939500 
C21 C    -0.279738690     0.415141770     1.011276360 
N1 N     0.642213550     0.461638500     0.829691540 
N2 N     0.335406100     0.416578550     0.920606490 
N3 N    -0.726583850     0.339412690     1.155424350 
O1 O     0.064018380     0.472049140     0.900609960 
O2 O    -1.020848180     0.354545310     1.182019510 
O3 O    -0.644256460     0.308193200     1.176315170 
H1 H     0.695649580     0.295239550     0.282672180 
H2 H     0.882055350     0.223729880     0.291401970 
H3 H     0.434388520     0.234867100     0.344920030 
H4 H     0.491525250     0.375521620     0.365030690 
H5 H     0.935995630     0.364587040     0.311829980 
H6 H     0.873878240     0.250506270     0.366887030 
H7 H     0.429196530     0.261528240     0.420128930 
H8 H     0.485412030     0.402262260     0.439234050 
H9 H     0.930084790     0.391230700     0.385978730 
H10 H     0.867371980     0.277068140     0.441162590 
H11 H     0.422812490     0.288392490     0.494475590 
H12 H     0.481388840     0.429156290     0.513188000 
H13 H     0.925882900     0.417734030     0.459893450 
H14 H     0.861591150     0.303645160     0.515320400 
H15 H     0.417267810     0.315546720     0.568701510 
H16 H     0.479884450     0.456349680     0.586799090 
H17 H     0.924062010     0.444218660     0.533501170 
H18 H     0.856484470     0.330273830     0.589395460 
H19 H     0.412577800     0.343087390     0.642794890 
H20 H     0.481063260     0.483904030     0.660021560 
H21 H     0.924734630     0.470677650     0.606808990 
H22 H     0.851276340     0.356933580     0.663494840 
H23 H     0.408047940     0.371129550     0.716814160 
H24 H     0.484542610     0.511846370     0.732824840 
H25 H     0.927544360     0.497008590     0.679864940 
H26 H     0.843200190     0.383655630     0.738287840 
H27 H     0.399856710     0.400502220     0.791378220 
H28 H     0.482074850     0.539742870     0.806192460 
H29 H     0.926824660     0.524234550     0.753761690 
H30 H     0.853161100     0.443998630     0.818128170 
H31 H     0.566628100     0.401981030     0.902934770 
H32 H     0.402317640     0.350329060     0.980555530 
H33 H    -0.061354110     0.315873350     1.083898400 
H34 H    -0.800041460     0.407463080     1.094695760 
H35 H    -0.338485770     0.442685000     0.990861140 

#END
data_-171.869_gel25_2_7057 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 6.9936
_cell_length_b 20.9926
_cell_length_c 12.8244
_cell_angle_alpha 95.6764
_cell_angle_beta 138.525
_cell_angle_gamma 100.9331
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.877408870     0.300980320     0.948106450 
C2 C     0.667968070     0.313143080     0.947657440 
C3 C     0.822035950     0.384497560     1.075246780 
C4 C     0.614324790     0.397223910     1.075690570 
C5 C     0.768306280     0.468566850     1.203192770 
C6 C     0.559807000     0.481313710     1.203024130 
C7 C     0.713479540     0.552619520     1.330510470 
C8 C     0.503860380     0.565419040     1.329429490 
C9 C     0.657395230     0.636631770     1.457117680 
C10 C     0.446348640     0.649510510     1.454855830 
C11 C     0.600257040     0.720533050     1.583163950 
C12 C     0.387550430     0.733520340     1.579516220 
C13 C     0.543624670     0.804118280     1.709574660 
C14 C     0.326459090     0.816114190     1.703261990 
C15 C     0.656182100     0.888792340     1.990335180 
C16 C     0.983337540     0.980716700     2.265688220 
C17 C     1.088028810     1.052172940     2.344200970 
C18 C     1.281878130     1.080285050     2.512683040 
C19 C     1.372938160     1.036750400     2.604435230 
C20 C     1.272272050     0.965982430     2.529429150 
C21 C     1.077817040     0.937596950     2.360496700 
N1 N     0.471926890     0.882642980     1.828112300 
N2 N     0.788575570     0.956684350     2.095413040 
N3 N     1.578888910     1.066240340     2.783297270 
O1 O     0.697049660     0.839622120     2.036963560 
O2 O     1.655528070     1.026661920     2.860932770 
O3 O     1.662601630     1.128865580     2.844861800 
H1 H     0.761647030     0.249747030     0.855815330 
H2 H     0.935944320     0.340495470     0.916931090 
H3 H     1.099116870     0.303763760     1.072908590 
H4 H     0.607060920     0.272015390     0.975420190 
H5 H     0.444603850     0.308335660     0.820308570 
H6 H     0.883290860     0.425703670     1.047638160 
H7 H     1.045552680     0.389345480     1.202779300 
H8 H     0.553117840     0.356004020     1.103272560 
H9 H     0.390885890     0.392347150     0.948114020 
H10 H     0.830144940     0.509789760     1.175855380 
H11 H     0.991362210     0.473400350     1.330844120 
H12 H     0.497713740     0.440060090     1.230205650 
H13 H     0.336864230     0.476509020     1.075354520 
H14 H     0.776607030     0.593877050     1.303725220 
H15 H     0.935797640     0.557338490     1.458284110 
H16 H     0.440139150     0.524082710     1.355837240 
H17 H     0.281826200     0.560815800     1.201681760 
H18 H     0.722589370     0.677981920     1.431291790 
H19 H     0.878518890     0.641098530     1.584983020 
H20 H     0.380098240     0.608017020     1.479995100 
H21 H     0.225754520     0.645306210     1.327102460 
H22 H     0.668517160     0.762080180     1.558892000 
H23 H     0.819434710     0.724540850     1.711041070 
H24 H     0.317635140     0.691720920     1.602639830 
H25 H     0.169160540     0.730014950     1.451855950 
H26 H     0.615685250     0.846415750     1.688218800 
H27 H     0.757514360     0.807194150     1.837435800 
H28 H     0.257931110     0.774839920     1.727237300 
H29 H     0.111300080     0.814581730     1.577943110 
H30 H     0.443626140     0.924485440     1.794180280 
H31 H     0.739082690     0.993466930     2.043550810 
H32 H     1.015918420     1.085744700     2.271717290 
H33 H     1.363961740     1.135061060     2.574446870 
H34 H     1.347622890     0.933723930     2.604541410 
H35 H     0.997572410     0.882876690     2.300355930 

#END
data_-171.860_gel25_2_14239 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 11.0649
_cell_length_b 4.5111
_cell_length_c 33.7621
_cell_angle_alpha 92.6097
_cell_angle_beta 108.9566
_cell_angle_gamma 49.5614
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.276443890     0.628401930     0.826452020 
C2 C     0.253554600     0.850324890     0.862878370 
C3 C     0.269545500     0.643382830     0.901423450 
C4 C     0.247036890     0.862752810     0.938066840 
C5 C     0.263092410     0.655777800     0.976605110 
C6 C     0.241192420     0.874741720     1.013286470 
C7 C     0.257127050     0.668282500     1.051843590 
C8 C     0.236188200     0.886482100     1.088587120 
C9 C     0.251667940     0.681020490     1.127135810 
C10 C     0.231999280     0.898157610     1.163963310 
C11 C     0.246443290     0.694340370     1.202431880 
C12 C     0.228298610     0.910148010     1.239365080 
C13 C     0.240281950     0.709078160     1.277519250 
C14 C     0.222483220     0.928808980     1.314117840 
C15 C     0.086161530     0.839163440     1.350873930 
C16 C     0.000440730     0.649543220     1.397838300 
C17 C     0.065321940     0.398384520     1.436584160 
C18 C    -0.042500480     0.403922590     1.449447950 
C19 C    -0.217314310     0.662837750     1.423432210 
C20 C    -0.284243890     0.913708340     1.385016870 
C21 C    -0.176532980     0.909067690     1.372012840 
N1 N     0.230631790     0.746450840     1.350612660 
N2 N     0.118065900     0.624811110     1.387285010 
N3 N    -0.332423270     0.669937710     1.436855470 
O1 O    -0.055757800     1.086726760     1.322299820 
O2 O    -0.485691130     0.900596390     1.413266760 
O3 O    -0.268539300     0.444326290     1.470938390 
H1 H     0.264642930     0.782164450     0.799400180 
H2 H     0.403235610     0.324662710     0.837522840 
H3 H     0.179416390     0.603769400     0.814328950 
H4 H     0.127293350     1.156135930     0.850708640 
H5 H     0.349429560     0.879661840     0.873676740 
H6 H     0.395847240     0.337143280     0.913612550 
H7 H     0.173558800     0.614088530     0.890653180 
H8 H     0.120751840     1.168927050     0.925859170 
H9 H     0.343039240     0.891965450     0.948803000 
H10 H     0.389226660     0.349309080     0.988760040 
H11 H     0.166830570     0.627401110     0.965906950 
H12 H     0.115132100     1.181321960     1.001127360 
H13 H     0.337557000     0.902815260     1.023983480 
H14 H     0.382943580     0.361215120     1.063915160 
H15 H     0.160331990     0.641594040     1.041197070 
H16 H     0.110547340     1.193807740     1.076499560 
H17 H     0.333237070     0.912392710     1.099266490 
H18 H     0.376956110     0.373006390     1.139106010 
H19 H     0.154010880     0.657100480     1.116518460 
H20 H     0.107035890     1.206610750     1.151960720 
H21 H     0.330141670     0.920579010     1.174678430 
H22 H     0.370902870     0.384969050     1.214305160 
H23 H     0.147457180     0.674821670     1.191814530 
H24 H     0.104382980     1.220159600     1.227414610 
H25 H     0.328160300     0.927096710     1.250201510 
H26 H     0.363480670     0.398161860     1.289710100 
H27 H     0.138347280     0.700144000     1.267083010 
H28 H     0.098848110     1.236776530     1.302403640 
H29 H     0.324001000     0.938763050     1.326000430 
H30 H     0.345853280     0.540010950     1.374815130 
H31 H     0.240670080     0.426843740     1.408965240 
H32 H     0.201811710     0.197373340     1.456672070 
H33 H     0.005723200     0.212486740     1.479110880 
H34 H    -0.420690090     1.111001580     1.365620420 
H35 H    -0.226214180     1.101460250     1.342349720 

#END
data_-171.804_gel25_15_33947 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 62.6224
_cell_length_b 4.455
_cell_length_c 16.4476
_cell_angle_alpha 90.0
_cell_angle_beta 88.7926
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.097985830     0.633270360     0.741460750 
C2 C     0.078729610     0.813719940     0.713192760 
C3 C     0.059319400     0.617457960     0.695352330 
C4 C     0.039958850     0.795825750     0.667110840 
C5 C     0.020552940     0.599626640     0.649308570 
C6 C     0.001180430     0.778461670     0.621366250 
C7 C    -0.018237160     0.582601570     0.603499090 
C8 C    -0.037629540     0.762049680     0.576025290 
C9 C    -0.057049240     0.566535320     0.557938420 
C10 C    -0.076468750     0.746740220     0.531081580 
C11 C    -0.095861210     0.551397180     0.512515360 
C12 C    -0.115315760     0.732453500     0.486394730 
C13 C    -0.134578380     0.536382070     0.466734880 
C14 C    -0.153861130     0.721995490     0.441078520 
C15 C    -0.174266360     0.422475560     0.344317560 
C16 C    -0.199218530     0.093013220     0.266958270 
C17 C    -0.218109850    -0.076627040     0.274518600 
C18 C    -0.225996640    -0.231869240     0.208898640 
C19 C    -0.214950540    -0.218272670     0.134700000 
C20 C    -0.196252920    -0.052002580     0.125835340 
C21 C    -0.188296300     0.104021750     0.191494490 
N1 N    -0.172335990     0.539677800     0.420697620 
N2 N    -0.192384050     0.242537450     0.336151080 
N3 N    -0.223212240    -0.382721140     0.064848100 
O1 O    -0.161506130     0.473301660     0.289147750 
O2 O    -0.213130690    -0.366894570     0.000318820 
O3 O    -0.239745030    -0.526734490     0.075085700 
H1 H     0.111592040     0.778772870     0.753855800 
H2 H     0.094115890     0.508559840     0.797168770 
H3 H     0.103113710     0.470278430     0.695257200 
H4 H     0.083168770     0.941600980     0.658443580 
H5 H     0.074264440     0.980147620     0.759629830 
H6 H     0.054871230     0.489198120     0.750103000 
H7 H     0.063768750     0.450902520     0.648839660 
H8 H     0.044416840     0.924049180     0.612378350 
H9 H     0.035527320     0.962331080     0.713649620 
H10 H     0.016120640     0.470900760     0.703982920 
H11 H     0.024960940     0.433575960     0.602625940 
H12 H     0.005615620     0.907409100     0.566736790 
H13 H    -0.003225430     0.944356580     0.668098540 
H14 H    -0.022629630     0.452831340     0.658035630 
H15 H    -0.013863860     0.417462670     0.556535290 
H16 H    -0.033227080     0.892341200     0.521598710 
H17 H    -0.042015890     0.926764560     0.623090780 
H18 H    -0.061394680     0.435067270     0.612225620 
H19 H    -0.052704160     0.402925150     0.510551860 
H20 H    -0.072103340     0.879134040     0.476998420 
H21 H    -0.080856780     0.909518520     0.578642420 
H22 H    -0.100164980     0.417377930     0.566379020 
H23 H    -0.091536620     0.390290660     0.464505550 
H24 H    -0.110966630     0.867933730     0.432883820 
H25 H    -0.119739920     0.892182270     0.534697620 
H26 H    -0.139058550     0.398876300     0.519700590 
H27 H    -0.130393360     0.381607190     0.417257200 
H28 H    -0.149627980     0.855756150     0.387540060 
H29 H    -0.158796250     0.876789080     0.489528990 
H30 H    -0.183206020     0.492635240     0.464797440 
H31 H    -0.201879550     0.215514860     0.385873470 
H32 H    -0.226620150    -0.086027250     0.332603800 
H33 H    -0.240477300    -0.363000240     0.213920840 
H34 H    -0.188093660    -0.046483580     0.067298170 
H35 H    -0.173833680     0.233992680     0.185703800 

#END
data_-171.493_gel25_5_24937 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,-z
_cell_length_a 17.4305
_cell_length_b 4.4095
_cell_length_c 29.5431
_cell_angle_alpha 90.0
_cell_angle_beta 86.3503
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.011668660     0.475389140     0.209437440 
C2 C    -0.018415030     0.288557630     0.170694180 
C3 C    -0.040021100     0.482767800     0.130487540 
C4 C    -0.070108950     0.298023650     0.091519790 
C5 C    -0.091677850     0.492172940     0.051320160 
C6 C    -0.121483880     0.306969940     0.012311100 
C7 C    -0.143115310     0.500771600    -0.027909030 
C8 C    -0.172480650     0.314969670    -0.066985370 
C9 C    -0.194318870     0.508410670    -0.107197100 
C10 C    -0.223104290     0.321870940    -0.146364160 
C11 C    -0.245389090     0.515119130    -0.186491310 
C12 C    -0.273483210     0.327750730    -0.225772300 
C13 C    -0.296776760     0.521700690    -0.265565400 
C14 C    -0.324380160     0.329780130    -0.304503580 
C15 C    -0.421125280     0.624160140    -0.342529950 
C16 C    -0.500595590     0.949027070    -0.391274910 
C17 C    -0.498000060     1.117708870    -0.431774260 
C18 C    -0.562196520     1.269943820    -0.444945760 
C19 C    -0.629944800     1.254262040    -0.417474320 
C20 C    -0.633825080     1.088887520    -0.377315060 
C21 C    -0.569574240     0.935875790    -0.363997390 
N1 N    -0.348141530     0.509927950    -0.342575290 
N2 N    -0.433263540     0.802577550    -0.380530770 
N3 N    -0.698250620     1.415522820    -0.431212180 
O1 O    -0.470404860     0.572107140    -0.312458200 
O2 O    -0.757056740     1.397919120    -0.406313610 
O3 O    -0.692542050     1.558834620    -0.466852020 
H1 H     0.026737720     0.331238760     0.237639440 
H2 H     0.063049120     0.603546710     0.197969000 
H3 H    -0.031494480     0.638541760     0.222601610 
H4 H    -0.068759480     0.157337940     0.183313470 
H5 H     0.025119290     0.122053580     0.158919060 
H6 H     0.010321520     0.614368760     0.117848620 
H7 H    -0.083630620     0.649394540     0.142233390 
H8 H    -0.120432480     0.166461980     0.104178340 
H9 H    -0.026471240     0.131451750     0.079809970 
H10 H    -0.041405680     0.624243400     0.038718310 
H11 H    -0.135454770     0.658274520     0.062989120 
H12 H    -0.171712240     0.174678400     0.024916870 
H13 H    -0.077660150     0.141028560     0.000643630 
H14 H    -0.092968760     0.633896550    -0.040420710 
H15 H    -0.187161870     0.665932320    -0.016296110 
H16 H    -0.222519380     0.181325300    -0.054458030 
H17 H    -0.128342240     0.150240280    -0.078632140 
H18 H    -0.144404120     0.643245750    -0.119598150 
H19 H    -0.238765290     0.672001240    -0.095617680 
H20 H    -0.272818780     0.186114180    -0.133931090 
H21 H    -0.178505120     0.159122490    -0.158045110 
H22 H    -0.195874890     0.652516780    -0.198784480 
H23 H    -0.290419720     0.676145880    -0.174916430 
H24 H    -0.322649470     0.188902390    -0.213401150 
H25 H    -0.228201370     0.168114360    -0.237575560 
H26 H    -0.248160180     0.662546450    -0.278185190 
H27 H    -0.343200800     0.676234840    -0.254193060 
H28 H    -0.373602770     0.192648620    -0.292377910 
H29 H    -0.279083120     0.175053660    -0.317399560 
H30 H    -0.308912790     0.557907750    -0.368035310 
H31 H    -0.388364420     0.830840090    -0.403379250 
H32 H    -0.444931410     1.128751030    -0.452989270 
H33 H    -0.560941200     1.400312360    -0.475947730 
H34 H    -0.687407850     1.081686330    -0.356820440 
H35 H    -0.571563520     0.806637470    -0.332992030 

#END
data_-171.464_gel25_14_20765 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 30.7657
_cell_length_b 4.5227
_cell_length_c 16.9701
_cell_angle_alpha 90.0
_cell_angle_beta 96.4786
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.177508280     0.580726840     0.327701940 
C2 C     1.143609360     0.763102960     0.275658750 
C3 C     1.102843030     0.585357980     0.244969750 
C4 C     1.068700260     0.765846040     0.192908100 
C5 C     1.027940750     0.588177270     0.162257280 
C6 C     0.993759280     0.769290160     0.110448370 
C7 C     0.952986210     0.591929800     0.079714170 
C8 C     0.918740020     0.773907300     0.028303580 
C9 C     0.877984070     0.596769420    -0.002649040 
C10 C     0.843649900     0.779837540    -0.053534540 
C11 C     0.802986370     0.602582550    -0.084912450 
C12 C     0.768541090     0.786904980    -0.135172510 
C13 C     0.728207390     0.608218520    -0.167415540 
C14 C     0.694143950     0.797013610    -0.217205580 
C15 C     0.655546860     0.478607060    -0.319495190 
C16 C     0.605925760     0.146541800    -0.407425750 
C17 C     0.564759100     0.007421450    -0.414657360 
C18 C     0.551293250    -0.168828900    -0.479347880 
C19 C     0.579139660    -0.207320660    -0.537690810 
C20 C     0.619959980    -0.071937520    -0.531774480 
C21 C     0.633575490     0.105012970    -0.466999300 
N1 N     0.655659280     0.630400910    -0.249735080 
N2 N     0.616925900     0.320324820    -0.340307650 
N3 N     0.565086790    -0.394308540    -0.606439750 
O1 O     0.686025770     0.484318460    -0.359429960 
O2 O     0.590321370    -0.424441920    -0.656811850 
O3 O     0.528863810    -0.509835440    -0.609521540 
H1 H     1.206214810     0.712961070     0.348863290 
H2 H     1.163738230     0.493382540     0.379670170 
H3 H     1.188688330     0.392275840     0.294910000 
H4 H     1.158503360     0.853379020     0.225078570 
H5 H     1.133798360     0.954254520     0.309249260 
H6 H     1.087924980     0.494725190     0.295553800 
H7 H     1.112625780     0.394060680     0.211296130 
H8 H     1.083636180     0.856441800     0.142352370 
H9 H     1.058950690     0.957088030     0.226626190 
H10 H     1.013053030     0.497033630     0.212800990 
H11 H     1.037660490     0.397327950     0.128366090 
H12 H     1.008652960     0.860669240     0.059942720 
H13 H     0.984037830     0.960011910     0.144393080 
H14 H     0.938172610     0.499653960     0.130202950 
H15 H     0.962670690     0.401857550     0.045495600 
H16 H     0.933573720     0.866735730    -0.022088310 
H17 H     0.909015340     0.963636290     0.062616940 
H18 H     0.863257140     0.502659970     0.047708410 
H19 H     0.887666160     0.407991350    -0.037339910 
H20 H     0.858416360     0.874930450    -0.103709390 
H21 H     0.833855900     0.967948760    -0.018699270 
H22 H     0.788334940     0.505725280    -0.034828120 
H23 H     0.812711250     0.415930940    -0.120285520 
H24 H     0.783280520     0.885314600    -0.184925570 
H25 H     0.758573320     0.972487010    -0.099585660 
H26 H     0.713212950     0.507705140    -0.118244950 
H27 H     0.737856040     0.427102070    -0.204503630 
H28 H     0.708625620     0.893871770    -0.267051020 
H29 H     0.683061550     0.978466050    -0.181856710 
H30 H     0.629849120     0.620373700    -0.218308280 
H31 H     0.593778640     0.331123080    -0.302822810 
H32 H     0.543254660     0.038604920    -0.368881300 
H33 H     0.519777520    -0.276940660    -0.485579580 
H34 H     0.640731480    -0.106725770    -0.578216120 
H35 H     0.665093160     0.211614470    -0.461468660 

#END
data_-171.461_gel25_14_24303 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.9283
_cell_length_b 60.1862
_cell_length_c 7.7932
_cell_angle_alpha 90.0
_cell_angle_beta 86.9728
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.431808830     0.104870310     0.981023560 
C2 C    -0.297458850     0.082258700     1.005500100 
C3 C    -0.382466380     0.064820010     0.875825880 
C4 C    -0.249426230     0.042130750     0.899308670 
C5 C    -0.334498210     0.024696220     0.769716580 
C6 C    -0.202056710     0.001993290     0.793787360 
C7 C    -0.286801100    -0.015458890     0.664249770 
C8 C    -0.155359180    -0.038182770     0.689187430 
C9 C    -0.239334350    -0.055645460     0.559513980 
C10 C    -0.109236040    -0.078397240     0.585569760 
C11 C    -0.191772050    -0.095842370     0.455371530 
C12 C    -0.063307890    -0.118629430     0.482735970 
C13 C    -0.143007780    -0.135949990     0.350908490 
C14 C    -0.013197310    -0.158616260     0.381076840 
C15 C     0.062533160    -0.176961850     0.101139000 
C16 C     0.062296530    -0.199222410    -0.171164040 
C17 C    -0.077442350    -0.216075730    -0.255224120 
C18 C     0.008641380    -0.223092290    -0.417942700 
C19 C     0.236902660    -0.213218920    -0.498250690 
C20 C     0.378143570    -0.196538910    -0.417587640 
C21 C     0.292472180    -0.189461060    -0.254401410 
N1 N    -0.082584250    -0.175332220     0.255196120 
N2 N    -0.038258730    -0.193143640    -0.007340380 
N3 N     0.329181500    -0.220562400    -0.670974070 
O1 O     0.260879120    -0.165532480     0.063990920 
O2 O     0.530559170    -0.211545250    -0.738571390 
O3 O     0.199286110    -0.235312700    -0.737818560 
H1 H    -0.367905920     0.116984150     1.075305440 
H2 H    -0.653359420     0.103544530     0.994682540 
H3 H    -0.379555360     0.111577580     0.852998110 
H4 H    -0.075909540     0.084138470     0.995063920 
H5 H    -0.347440790     0.076185330     1.136008030 
H6 H    -0.604227380     0.062936240     0.886086630 
H7 H    -0.332371230     0.070877730     0.745146640 
H8 H    -0.027715830     0.044025350     0.889065110 
H9 H    -0.299586390     0.036092360     1.030017200 
H10 H    -0.556259480     0.022833790     0.779685510 
H11 H    -0.283757870     0.030701970     0.638999040 
H12 H     0.019699660     0.003856390     0.783978650 
H13 H    -0.253007270    -0.004007320     0.924502690 
H14 H    -0.508645850    -0.017268600     0.673612370 
H15 H    -0.234895160    -0.009505720     0.533535940 
H16 H     0.066467870    -0.036368170     0.680210560 
H17 H    -0.207779510    -0.044141780     0.819832960 
H18 H    -0.461277270    -0.057388010     0.567840460 
H19 H    -0.185553760    -0.049749040     0.428899390 
H20 H     0.112655460    -0.076643590     0.577941980 
H21 H    -0.163987710    -0.084323260     0.716000390 
H22 H    -0.413780490    -0.097514400     0.462048760 
H23 H    -0.135064040    -0.090011460     0.325035070 
H24 H     0.158560190    -0.116925220     0.477215160 
H25 H    -0.121686380    -0.124538350     0.612745730 
H26 H    -0.364648520    -0.137769360     0.354685910 
H27 H    -0.079345800    -0.130372630     0.221331500 
H28 H     0.207670840    -0.157007450     0.374641340 
H29 H    -0.075376090    -0.164977210     0.508584110 
H30 H    -0.245559780    -0.185065130     0.281380470 
H31 H    -0.203978020    -0.201653420     0.036459100 
H32 H    -0.255262070    -0.223682040    -0.191669000 
H33 H    -0.096924040    -0.236008520    -0.483877420 
H34 H     0.554609870    -0.189245580    -0.483804930 
H35 H     0.399509810    -0.176560080    -0.190006860 

#END
data_-171.454_gel25_60_67761 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 59.5228
_cell_length_b 4.61
_cell_length_c 16.3332
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.883108860     1.922462730     0.490527680 
C2 C     0.904491790     2.074113080     0.519985170 
C3 C     0.923944510     1.864018020     0.535515520 
C4 C     0.945425600     2.013565310     0.564924010 
C5 C     0.964873870     1.803539780     0.580416690 
C6 C     0.986367750     1.953563430     0.609528080 
C7 C     1.005830580     1.743845010     0.625088740 
C8 C     1.027345090     1.894499260     0.653733740 
C9 C     1.046813620     1.685084120     0.669518520 
C10 C     1.068356040     1.836519140     0.697548860 
C11 C     1.087800490     1.627234840     0.713818310 
C12 C     1.109378710     1.779549250     0.741114650 
C13 C     1.128691190     1.569550580     0.758481870 
C14 C     1.150110030     1.726479940     0.785358230 
C15 C     1.170645210     1.405976160     0.879310320 
C16 C     1.195646610     1.054681450     0.953323990 
C17 C     1.214507160     0.873943830     0.943560320 
C18 C     1.222444240     0.708471660     1.007904570 
C19 C     1.211480470     0.722876510     1.083030990 
C20 C     1.192814920     0.900015330     1.094069840 
C21 C     1.184808460     1.066313450     1.029695560 
N1 N     1.168674770     1.530401850     0.803601670 
N2 N     1.188756510     1.214079010     0.885299220 
N3 N     1.219793400     0.547638100     1.151536580 
O1 O     1.157939370     1.460308410     0.935688330 
O2 O     1.209781410     0.564480270     1.216924600 
O3 O     1.236295960     0.394207440     1.139389480 
H1 H     0.869516050     2.077357680     0.479824820 
H2 H     0.886086510     1.805616140     0.433223340 
H3 H     0.877202100     1.764561470     0.535690180 
H4 H     0.900926590     2.194685580     0.576372240 
H5 H     0.909719730     2.235994530     0.474640530 
H6 H     0.927517130     1.743072080     0.479123210 
H7 H     0.918733040     1.701988650     0.580934540 
H8 H     0.941842350     2.134487970     0.621298020 
H9 H     0.950617900     2.175566930     0.519478850 
H10 H     0.968427900     1.682150580     0.524097420 
H11 H     0.959709750     1.641935240     0.626009940 
H12 H     0.982811520     2.075174540     0.665804290 
H13 H     0.991528420     2.115026260     0.563883510 
H14 H     1.009338270     1.621470790     0.568899890 
H15 H     1.000709870     1.583049770     0.670972040 
H16 H     1.023828880     2.017399210     0.709817040 
H17 H     1.032476480     2.054886230     0.607743850 
H18 H     1.050264760     1.561088240     0.613566560 
H19 H     1.041733850     1.525680930     0.715840120 
H20 H     1.064887370     1.961451970     0.753304630 
H21 H     1.073475130     1.995101450     0.651042950 
H22 H     1.091197420     1.500767990     0.658270550 
H23 H     1.082760260     1.470145030     0.760789060 
H24 H     1.105939350     1.907511980     0.796322320 
H25 H     1.114513870     1.935252500     0.693833270 
H26 H     1.132261310     1.439440900     0.703799970 
H27 H     1.123842250     1.418240110     0.806982460 
H28 H     1.146783380     1.852670480     0.840574190 
H29 H     1.155753880     1.876953390     0.737866860 
H30 H     1.179500110     1.480143640     0.758455920 
H31 H     1.198204430     1.185146860     0.834724060 
H32 H     1.222952890     0.863997750     0.884764590 
H33 H     1.236901230     0.568776800     1.001188100 
H34 H     1.184720200     0.905825830     1.153273520 
H35 H     1.170369950     1.204776190     1.037173980 

#END
data_-171.293_gel25_14_33845 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 8.888
_cell_length_b 5.6021
_cell_length_c 47.0248
_cell_angle_alpha 90.0
_cell_angle_beta 69.7935
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.577581190    -0.117387700     0.117917230 
C2 C     0.698064770     0.044747000     0.094935750 
C3 C     0.620947220     0.202851780     0.077216840 
C4 C     0.740422880     0.365944450     0.054186070 
C5 C     0.663312430     0.524060130     0.036482390 
C6 C     0.782859890     0.687687040     0.013541160 
C7 C     0.705967010     0.845850220    -0.004193520 
C8 C     0.825567270     1.010319060    -0.026994690 
C9 C     0.748979070     1.168232480    -0.044805740 
C10 C     0.868623780     1.333817010    -0.067422840 
C11 C     0.792383410     1.490841560    -0.085376650 
C12 C     0.912056580     1.657781070    -0.107775610 
C13 C     0.835997200     1.812052550    -0.126005040 
C14 C     0.957609880     1.978138530    -0.148159170 
C15 C     0.874374170     2.037262520    -0.192325100 
C16 C     0.767551480     2.165175220    -0.232860700 
C17 C     0.688912480     2.352839830    -0.241903920 
C18 C     0.653028410     2.336656210    -0.268184970 
C19 C     0.695939790     2.131021110    -0.285730980 
C20 C     0.773744390     1.943384750    -0.277233000 
C21 C     0.809959080     1.958970650    -0.250896920 
N1 N     0.888463430     2.124393160    -0.166180250 
N2 N     0.799125310     2.196137260    -0.206051360 
N3 N     0.658066020     2.112515430    -0.313623110 
O1 O     0.924094510     1.841575990    -0.202587430 
O2 O     0.697118290     1.929196000    -0.328590540 
O3 O     0.589407160     2.281727970    -0.320352370 
H1 H     0.635735980    -0.227957060     0.130261220 
H2 H     0.484289270    -0.012489260     0.134571050 
H3 H     0.518189850    -0.236915440     0.106700080 
H4 H     0.792050390    -0.064348470     0.078959740 
H5 H     0.758645860     0.158217250     0.106649010 
H6 H     0.526773770     0.312018750     0.093189320 
H7 H     0.560355080     0.089431870     0.065468620 
H8 H     0.834561000     0.256702580     0.038226290 
H9 H     0.800963010     0.479220220     0.065954950 
H10 H     0.568936030     0.632946530     0.052442200 
H11 H     0.603102050     0.410851000     0.024647820 
H12 H     0.877321120     0.578842230    -0.002402880 
H13 H     0.842960860     0.800932260     0.025394480 
H14 H     0.611113830     0.954109510     0.011751740 
H15 H     0.646405730     0.732661210    -0.016149210 
H16 H     0.920615500     0.902132020    -0.042899340 
H17 H     0.884862170     1.123748630    -0.015011550 
H18 H     0.653376770     1.275614050    -0.028904190 
H19 H     0.690458750     1.054845300    -0.056928560 
H20 H     0.964565960     1.226553290    -0.083247880 
H21 H     0.926647180     1.447814060    -0.055265960 
H22 H     0.695702300     1.597126070    -0.069576140 
H23 H     0.735511420     1.376966790    -0.097733270 
H24 H     1.009247410     1.551586200    -0.123436030 
H25 H     0.968121150     1.772952420    -0.095379810 
H26 H     0.738175730     1.918721860    -0.110602340 
H27 H     0.783286900     1.697952600    -0.138974450 
H28 H     1.054015840     1.872964170    -0.163896370 
H29 H     1.011404020     2.098293380    -0.136025200 
H30 H     0.845883570     2.287099960    -0.158385330 
H31 H     0.762592280     2.353678830    -0.195579080 
H32 H     0.655865340     2.512529970    -0.228084540 
H33 H     0.592639670     2.479435720    -0.275369010 
H34 H     0.805303070     1.786367430    -0.291414280 
H35 H     0.870214920     1.815301860    -0.243975120 

#END
data_-171.245_gel25_2_19460 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 41.1118
_cell_length_b 8.2271
_cell_length_c 7.5925
_cell_angle_alpha 35.7445
_cell_angle_beta 53.3668
_cell_angle_gamma 47.7425
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.720546790    -0.178134240     0.911259110 
C2 C     0.679741000     0.036388850     0.754199770 
C3 C     0.639760270    -0.046458610     0.976280240 
C4 C     0.598744150     0.166948070     0.821499230 
C5 C     0.558772740     0.084186780     1.043530230 
C6 C     0.517735210     0.298500660     0.888475090 
C7 C     0.477737710     0.215988810     1.110157090 
C8 C     0.436664610     0.431630890     0.954792360 
C9 C     0.396658460     0.349087300     1.176014530 
C10 C     0.355536640     0.566441700     1.020294050 
C11 C     0.315579120     0.483166390     1.241028720 
C12 C     0.274393780     0.702535810     1.084940020 
C13 C     0.234690430     0.616282800     1.305539840 
C14 C     0.193856280     0.839198130     1.144862190 
C15 C     0.150871730     0.556704900     1.427484450 
C16 C     0.098841680     0.303754540     1.759293040 
C17 C     0.060256580     0.278551310     1.968051700 
C18 C     0.043312500     0.093874600     2.100774500 
C19 C     0.065026100    -0.068034220     2.024888740 
C20 C     0.103198610    -0.046534010     1.819121380 
C21 C     0.120285950     0.138466410     1.685510480 
N1 N     0.155738230     0.758950840     1.349917120 
N2 N     0.113675090     0.494893860     1.636246250 
N3 N     0.047264250    -0.264691300     2.165114380 
O1 O     0.176332080     0.445035850     1.321933460 
O2 O     0.067121860    -0.404799330     2.094235070 
O3 O     0.013540360    -0.277576020     2.345407880 
H1 H     0.748550170    -0.113620770     0.747673560 
H2 H     0.713709080    -0.176534970     1.073066670 
H3 H     0.730888480    -0.412144850     1.037197470 
H4 H     0.687764630     0.035722210     0.588680520 
H5 H     0.670767120     0.269939990     0.623704900 
H6 H     0.631718990    -0.046055460     1.142192900 
H7 H     0.648700560    -0.280142620     1.106890430 
H8 H     0.606806150     0.166487560     0.655613670 
H9 H     0.589841310     0.400530890     0.690918610 
H10 H     0.550764400     0.083998290     1.209831480 
H11 H     0.567623430    -0.149103750     1.173626590 
H12 H     0.525749670     0.298925470     0.721973640 
H13 H     0.508890130     0.531724460     0.758556320 
H14 H     0.469812510     0.214501030     1.277339290 
H15 H     0.486509790    -0.016773700     1.239262160 
H16 H     0.444610830     0.433663660     0.787135380 
H17 H     0.427868150     0.664265880     0.826188730 
H18 H     0.388831310     0.345547440     1.344649230 
H19 H     0.405361600     0.117117320     1.303426450 
H20 H     0.363405890     0.570950310     0.850816700 
H21 H     0.346749370     0.798219580     0.893885480 
H22 H     0.307838490     0.476629960     1.411875060 
H23 H     0.324223690     0.252456060     1.365656160 
H24 H     0.282230010     0.710570630     0.912754050 
H25 H     0.265551000     0.933092390     0.962031890 
H26 H     0.226579580     0.606463780     1.479683990 
H27 H     0.243006720     0.389408180     1.423355200 
H28 H     0.201456270     0.846401470     0.974588490 
H29 H     0.183969910     1.068698080     1.027912460 
H30 H     0.134014670     0.846583550     1.441939430 
H31 H     0.094833700     0.600074300     1.708890150 
H32 H     0.043538990     0.405575910     2.025960830 
H33 H     0.013727080     0.072474360     2.261452640 
H34 H     0.119192020    -0.175528590     1.765485680 
H35 H     0.149825220     0.157840070     1.525591150 

#END
data_-171.163_gel25_14_25304 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 30.9719
_cell_length_b 8.9089
_cell_length_c 8.8875
_cell_angle_alpha 90.0
_cell_angle_beta 80.7423
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.819769740     0.025943200     0.119005530 
C2 C     0.861899290     0.057667320     0.008100650 
C3 C     0.897832220     0.127479100     0.085383550 
C4 C     0.940137720     0.159516750    -0.024540480 
C5 C     0.976063230     0.229249980     0.052734950 
C6 C     1.018402890     0.260696890    -0.057253630 
C7 C     1.054357700     0.330499010     0.019816770 
C8 C     1.096751120     0.361039090    -0.090215900 
C9 C     1.132714990     0.431177070    -0.013436120 
C10 C     1.175180310     0.460531000    -0.123502780 
C11 C     1.211089030     0.531474060    -0.047061850 
C12 C     1.253644650     0.559421540    -0.157145110 
C13 C     1.289270440     0.632337310    -0.080907870 
C14 C     1.331558960     0.658705910    -0.192870340 
C15 C     1.367261100     0.883296390    -0.109919130 
C16 C     1.411795600     1.080349950    -0.003500350 
C17 C     1.447283720     1.101242450     0.075240670 
C18 C     1.460232560     1.243611320     0.110708240 
C19 C     1.437588960     1.366980050     0.067272790 
C20 C     1.402428350     1.348977200    -0.010640400 
C21 C     1.389351420     1.206389760    -0.046436750 
N1 N     1.365819070     0.730465040    -0.123377580 
N2 N     1.400906720     0.933040930    -0.034634310 
N3 N     1.451115110     1.518347620     0.104691580 
O1 O     1.341891360     0.966812830    -0.160098940 
O2 O     1.430526670     1.624818930     0.065170110 
O3 O     1.482270990     1.529594650     0.173463960 
H1 H     0.794718990    -0.023984660     0.060931130 
H2 H     0.825781530    -0.051613400     0.208856760 
H3 H     0.806238060     0.129235380     0.174290310 
H4 H     0.854791160     0.132796840    -0.082522470 
H5 H     0.874145030    -0.046858990    -0.048450550 
H6 H     0.904952080     0.052407840     0.176187310 
H7 H     0.885615970     0.232164930     0.141948140 
H8 H     0.932997370     0.234556890    -0.115312530 
H9 H     0.952317020     0.054784170    -0.081059080 
H10 H     0.983142240     0.154375330     0.143728340 
H11 H     0.963938850     0.334178630     0.108943770 
H12 H     1.011322100     0.335458050    -0.148328160 
H13 H     1.030520490     0.155703170    -0.113358500 
H14 H     1.061336740     0.256004540     0.111255310 
H15 H     1.042318150     0.435802170     0.075413460 
H16 H     1.089761490     0.435257450    -0.181841650 
H17 H     1.108810390     0.255626530    -0.145555880 
H18 H     1.139567400     0.357353390     0.078704850 
H19 H     1.120757030     0.537008520     0.041173430 
H20 H     1.168304610     0.533847800    -0.215970440 
H21 H     1.187212050     0.354537360    -0.177629750 
H22 H     1.217809800     0.458757910     0.046095710 
H23 H     1.199212820     0.638037130     0.005979910 
H24 H     1.246859160     0.631277270    -0.250795530 
H25 H     1.265700920     0.452595370    -0.209396630 
H26 H     1.296283870     0.561805100     0.013367090 
H27 H     1.277779950     0.740600960    -0.031806160 
H28 H     1.324979090     0.730921480    -0.285750110 
H29 H     1.344568720     0.552596850    -0.242855820 
H30 H     1.387348790     0.664978900    -0.080430270 
H31 H     1.420023630     0.854024880     0.002302400 
H32 H     1.464753160     1.004415280     0.108696390 
H33 H     1.487411500     1.261150270     0.171166380 
H34 H     1.385602250     1.447344120    -0.042609760 
H35 H     1.362184520     1.190385010    -0.106768190 

#END
data_-171.118_gel25_18_38704 
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 53.814
_cell_length_b 9.3422
_cell_length_c 4.5737
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.886590510    -0.091401040     0.432537200 
C2 C     0.907861140    -0.012424220     0.280182420 
C3 C     0.928656950     0.031923140     0.489786820 
C4 C     0.950041990     0.110880610     0.339515780 
C5 C     0.970834860     0.155159740     0.549044330 
C6 C     0.992249030     0.233633130     0.398235910 
C7 C     1.013053270     0.278053090     0.607464420 
C8 C     1.034514020     0.355764440     0.455930230 
C9 C     1.055311420     0.400582940     0.664893530 
C10 C     1.076834460     0.477289650     0.512453290 
C11 C     1.097578700     0.522915390     0.721380250 
C12 C     1.119178970     0.598424020     0.567910780 
C13 C     1.139721030     0.645764560     0.777791320 
C14 C     1.161160150     0.720475000     0.619638320 
C15 C     1.179081560     0.898143110     0.954580430 
C16 C     1.203028940     1.046045480     1.315748220 
C17 C     1.224502420     1.046962870     1.491278890 
C18 C     1.229986180     1.162787680     1.667775040 
C19 C     1.213898680     1.279376890     1.669804480 
C20 C     1.192575640     1.280791260     1.498084020 
C21 C     1.187016110     1.164853590     1.320767860 
N1 N     1.180807960     0.768777240     0.815851750 
N2 N     1.198900420     0.924975490     1.144432630 
N3 N     1.219585420     1.402554640     1.856807080 
O1 O     1.162036320     0.981452570     0.913385450 
O2 O     1.205062660     1.503586120     1.854354840 
O3 O     1.238561290     1.397279480     2.004985960 
H1 H     0.872031810    -0.121943690     0.277960810 
H2 H     0.893257140    -0.189069200     0.538829460 
H3 H     0.878058400    -0.024419780     0.601220230 
H4 H     0.900597260     0.083073580     0.170113090 
H5 H     0.915655730    -0.080413720     0.107624250 
H6 H     0.935930070    -0.063583780     0.600229230 
H7 H     0.920876530     0.100056040     0.662503600 
H8 H     0.942758370     0.206343210     0.229096010 
H9 H     0.957803070     0.042679920     0.166826740 
H10 H     0.978084810     0.059746260     0.659950820 
H11 H     0.963095350     0.223656780     0.721354290 
H12 H     0.984998540     0.328975340     0.287098670 
H13 H     0.999987950     0.165040680     0.226059940 
H14 H     1.020247990     0.182786630     0.719397530 
H15 H     1.005343070     0.347117520     0.779002950 
H16 H     1.027314600     0.450852120     0.343450580 
H17 H     1.042242660     0.286519840     0.284780310 
H18 H     1.062435450     0.305619490     0.778516120 
H19 H     1.047618320     0.470480110     0.835102130 
H20 H     1.069699930     0.571917800     0.397855740 
H21 H     1.084582380     0.407102470     0.343027290 
H22 H     1.104627430     0.428525100     0.837577420 
H23 H     1.089887420     0.594027290     0.889370950 
H24 H     1.112099260     0.692216130     0.450155580 
H25 H     1.126993840     0.526856610     0.401235180 
H26 H     1.146919100     0.552976840     0.897772690 
H27 H     1.132139890     0.719860830     0.940201900 
H28 H     1.154206740     0.814370790     0.503640940 
H29 H     1.169552100     0.649015620     0.458064220 
H30 H     1.195181020     0.702663820     0.855475880 
H31 H     1.212023800     0.848438890     1.161924470 
H32 H     1.236943190     0.955591870     1.488387190 
H33 H     1.246406560     1.164781740     1.803627840 
H34 H     1.180503900     1.373173670     1.505128230 
H35 H     1.170576850     1.164160420     1.186291330 

#END
data_-171.118_gel25_18_45201 
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 53.814
_cell_length_b 9.3422
_cell_length_c 4.5737
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.613409490     0.408599000     1.567462790 
C2 C     0.592138860     0.487575810     1.719817570 
C3 C     0.571343050     0.531923170     1.510213180 
C4 C     0.549958010     0.610880630     1.660484210 
C5 C     0.529165140     0.655159750     1.450955680 
C6 C     0.507750970     0.733633130     1.601764100 
C7 C     0.486946730     0.778053090     1.392535600 
C8 C     0.465485980     0.855764430     1.544069780 
C9 C     0.444688580     0.900582930     1.335106500 
C10 C     0.423165540     0.977289630     1.487546740 
C11 C     0.402421300     1.022915370     1.278619790 
C12 C     0.380821020     1.098423980     1.432089250 
C13 C     0.360278970     1.145764510     1.222208730 
C14 C     0.338839850     1.220474950     1.380361720 
C15 C     0.320918430     1.398143060     1.045419580 
C16 C     0.296971060     1.546045430     0.684251770 
C17 C     0.275497580     1.546962810     0.508721140 
C18 C     0.270013820     1.662787620     0.332224950 
C19 C     0.286101320     1.779376840     0.330195450 
C20 C     0.307424360     1.780791210     0.501915890 
C21 C     0.312983880     1.664853550     0.679232080 
N1 N     0.319192040     1.268777190     1.184148300 
N2 N     0.301099580     1.424975440     0.855567390 
N3 N     0.280414580     1.902554590     0.143192830 
O1 O     0.337963680     1.481452520     1.086614510 
O2 O     0.294937350     2.003586080     0.145645010 
O3 O     0.261438710     1.897279430    -0.004986030 
H1 H     0.627968190     0.378056340     1.722039180 
H2 H     0.606742860     0.310930840     1.461170580 
H3 H     0.621941600     0.475580260     1.398779740 
H4 H     0.599402740     0.583073600     1.829886850 
H5 H     0.584344270     0.419586300     1.892375770 
H6 H     0.564069930     0.436416250     1.399770820 
H7 H     0.579123470     0.600056070     1.337496370 
H8 H     0.557241630     0.706343220     1.770903940 
H9 H     0.542196930     0.542679920     1.833173290 
H10 H     0.521915190     0.559746280     1.340049230 
H11 H     0.536904650     0.723656790     1.278645690 
H12 H     0.515001460     0.828975340     1.712901300 
H13 H     0.500012040     0.665040670     1.773940100 
H14 H     0.479752010     0.682786630     1.280602530 
H15 H     0.494656930     0.847117520     1.220997040 
H16 H     0.472685400     0.950852100     1.656549390 
H17 H     0.457757340     0.786519820     1.715219730 
H18 H     0.437564550     0.805619480     1.221483950 
H19 H     0.452381680     0.970480100     1.164897870 
H20 H     0.430300070     1.071917770     1.602144240 
H21 H     0.415417610     0.907102440     1.656972760 
H22 H     0.395372570     0.928525070     1.162422660 
H23 H     0.410112580     1.094027260     1.110629050 
H24 H     0.387900740     1.192216090     1.549844410 
H25 H     0.373006150     1.026856570     1.598764890 
H26 H     0.353080900     1.052976810     1.102227390 
H27 H     0.367860110     1.219860800     1.059798120 
H28 H     0.345793250     1.314370740     1.496359060 
H29 H     0.330447900     1.149015570     1.541935860 
H30 H     0.304818980     1.202663770     1.144524210 
H31 H     0.287976190     1.348438830     0.838075590 
H32 H     0.263056810     1.455591820     0.511612870 
H33 H     0.253593440     1.664781680     0.196372180 
H34 H     0.319496100     1.873173620     0.494871630 
H35 H     0.329423150     1.664160380     0.813708580 

#END
data_-171.097_gel25_14_1281 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 4.7248
_cell_length_b 42.8593
_cell_length_c 16.2411
_cell_angle_alpha 90.0
_cell_angle_beta 44.4837
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     2.114471020     0.403626660    -0.164725570 
C2 C     1.710760370     0.419239230    -0.060883620 
C3 C     1.747201690     0.444865260    -0.003219940 
C4 C     1.345073180     0.460658330     0.100690210 
C5 C     1.381551440     0.486284090     0.158301110 
C6 C     0.979393130     0.502133170     0.261921010 
C7 C     1.015276820     0.527755390     0.319673840 
C8 C     0.613195640     0.543696170     0.422831710 
C9 C     0.648248310     0.569276260     0.480889660 
C10 C     0.246317790     0.585340100     0.583437230 
C11 C     0.280451850     0.610800600     0.642020640 
C12 C    -0.121261480     0.627015730     0.743842650 
C13 C    -0.087455910     0.652141950     0.803337540 
C14 C    -0.492045650     0.668122200     0.904528730 
C15 C    -0.501739480     0.683775440     1.051997120 
C16 C    -0.474818580     0.709102800     1.185627910 
C17 C    -0.414623890     0.737829370     1.213245370 
C18 C    -0.429302040     0.739919230     1.301145510 
C19 C    -0.504948390     0.713073900     1.362484660 
C20 C    -0.565398800     0.684441510     1.336690680 
C21 C    -0.550985490     0.682253580     1.248620440 
N1 N    -0.469006610     0.691838820     0.963968010 
N2 N    -0.454809980     0.709069850     1.095754110 
N3 N    -0.520453160     0.715112740     1.455757270 
O1 O    -0.568796600     0.657212710     1.088726260 
O2 O    -0.587090190     0.691081580     1.508152870 
O3 O    -0.465681000     0.740774220     1.475906060 
H1 H     2.079852290     0.385475160    -0.204298840 
H2 H     2.332974300     0.420650360    -0.233273980 
H3 H     2.245620790     0.392778480    -0.137118970 
H4 H     1.494927050     0.401593370     0.005209460 
H5 H     1.581282670     0.429218270    -0.090294070 
H6 H     1.963392510     0.462530810    -0.069324060 
H7 H     1.876554030     0.434896020     0.026314930 
H8 H     1.129033430     0.442984260     0.166741780 
H9 H     1.215963710     0.470610610     0.071069820 
H10 H     1.598235340     0.503926590     0.092204470 
H11 H     1.509692750     0.476327270     0.188202870 
H12 H     0.762571320     0.484489930     0.327974780 
H13 H     0.851539070     0.512099070     0.231938720 
H14 H     1.233162870     0.545346520     0.253541690 
H15 H     1.141585970     0.517775000     0.350096550 
H16 H     0.395017720     0.526100020     0.488848950 
H17 H     0.487459120     0.553719380     0.392282720 
H18 H     0.867904170     0.586801930     0.414779540 
H19 H     0.771809210     0.559226840     0.512043730 
H20 H     0.026177750     0.567804210     0.649326410 
H21 H     0.123698880     0.595491080     0.552114010 
H22 H     0.502450570     0.628256120     0.576083250 
H23 H     0.399842800     0.600617470     0.674217220 
H24 H    -0.343858720     0.609531860     0.809355660 
H25 H    -0.239300710     0.637403700     0.711438990 
H26 H     0.135341720     0.669741500     0.738669370 
H27 H     0.020931230     0.641749750     0.838280330 
H28 H    -0.713659820     0.650816580     0.970240620 
H29 H    -0.608180190     0.679284860     0.872910350 
H30 H    -0.413348970     0.714053570     0.935880170 
H31 H    -0.400071340     0.730081110     1.058811620 
H32 H    -0.355750230     0.758645570     1.164961120 
H33 H    -0.383442470     0.761830720     1.323159930 
H34 H    -0.623494910     0.664073840     1.386145850 
H35 H    -0.597185260     0.660258810     1.227489630 

#END
data_-171.094_gel25_14_9401 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 9.1434
_cell_length_b 5.6241
_cell_length_c 47.3169
_cell_angle_alpha 90.0
_cell_angle_beta 66.0589
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.047274460    -0.787379200     0.378762870 
C2 C     0.170579840    -0.629166020     0.354350380 
C3 C     0.097134850    -0.469097100     0.337387010 
C4 C     0.219454300    -0.309898700     0.312935720 
C5 C     0.146015550    -0.149819380     0.295987480 
C6 C     0.268407720     0.009907450     0.271624410 
C7 C     0.195187750     0.170028030     0.254642740 
C8 C     0.317634630     0.330589480     0.230418320 
C9 C     0.244718970     0.490453360     0.213357210 
C10 C     0.367213080     0.652121620     0.189315250 
C11 C     0.294640400     0.811092110     0.172108390 
C12 C     0.417166840     0.974105390     0.148282930 
C13 C     0.344755220     1.130333110     0.130800940 
C14 C     0.469182440     1.292433940     0.107199150 
C15 C     0.390022740     1.354540810     0.063967570 
C16 C     0.288097960     1.485806640     0.024569820 
C17 C     0.212983030     1.675219450     0.016264850 
C18 C     0.178764850     1.660609900    -0.009571730 
C19 C     0.219813000     1.454808250    -0.027411460 
C20 C     0.294133430     1.265457570    -0.019641780 
C21 C     0.328668860     1.279461000     0.006246560 
N1 N     0.403522200     1.440465930     0.089854810 
N2 N     0.318193580     1.515255450     0.050970340 
N3 N     0.183688470     1.437972230    -0.054833160 
O1 O     0.437509490     1.158323640     0.053318880 
O2 O     0.221032290     1.254469370    -0.070072150 
O3 O     0.118103460     1.608670220    -0.060923540 
H1 H     0.102837470    -0.899448660     0.390531740 
H2 H    -0.045105610    -0.680369170     0.396347930 
H3 H    -0.012608780    -0.904445870     0.368311110 
H4 H     0.263551520    -0.740387810     0.337437810 
H5 H     0.231534650    -0.518175950     0.365289110 
H6 H     0.003977680    -0.357798380     0.354298090 
H7 H     0.036171930    -0.580036150     0.326413460 
H8 H     0.312574580    -0.421271140     0.296037770 
H9 H     0.280362350    -0.199101970     0.323930610 
H10 H     0.052653810    -0.038793760     0.312888360 
H11 H     0.085440200    -0.260558630     0.284923280 
H12 H     0.361853310    -0.101079550     0.254738290 
H13 H     0.328873630     0.120685620     0.282708500 
H14 H     0.101344890     0.280443700     0.271534880 
H15 H     0.135265330     0.059291240     0.243450390 
H16 H     0.411669710     0.220239230     0.213564520 
H17 H     0.377293760     0.441573430     0.241640860 
H18 H     0.150122900     0.600018200     0.230214660 
H19 H     0.185838920     0.379490560     0.201986540 
H20 H     0.462143630     0.542662670     0.172530340 
H21 H     0.425605180     0.763706220     0.200724960 
H22 H     0.198964220     0.919598540     0.188877750 
H23 H     0.237406690     0.699597840     0.160486350 
H24 H     0.513341910     0.865670630     0.131647760 
H25 H     0.473612730     1.086914640     0.159952050 
H26 H     0.247975900     1.239263570     0.147185350 
H27 H     0.291692810     1.018499110     0.118520940 
H28 H     0.564595780     1.185040410     0.090495210 
H29 H     0.523453990     1.410278950     0.118628100 
H30 H     0.362853700     1.603663250     0.097985680 
H31 H     0.283297800     1.673083020     0.061712050 
H32 H     0.181368890     1.835027440     0.030308990 
H33 H     0.121079910     1.804741220    -0.016187520 
H34 H     0.324326270     1.108362180    -0.034032930 
H35 H     0.386226570     1.134452300     0.012602610 

#END
data_-170.964_gel25_2_2402 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 6.9457
_cell_length_b 12.3864
_cell_length_c 24.6811
_cell_angle_alpha 120.8027
_cell_angle_beta 130.1941
_cell_angle_gamma 44.0905
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.346565230     0.640387510     0.693432880 
C2 C     1.539318430     0.640365300     0.682334610 
C3 C     1.369223050     0.688520280     0.609266880 
C4 C     1.560166190     0.688721550     0.597589050 
C5 C     1.390162030     0.736801600     0.524533670 
C6 C     1.581894640     0.736376680     0.512841420 
C7 C     1.412187250     0.784500840     0.439825160 
C8 C     1.605041030     0.783115270     0.428088890 
C9 C     1.435460920     0.831566710     0.355166440 
C10 C     1.629743150     0.828924130     0.343361920 
C11 C     1.459792860     0.878223270     0.270626940 
C12 C     1.655734240     0.874087360     0.258726570 
C13 C     1.483681180     0.925583350     0.186401670 
C14 C     1.684232160     0.919975990     0.175531930 
C15 C     1.334782360     1.125836000     0.099672050 
C16 C     0.985027960     1.298204010     0.004489590 
C17 C     0.865665710     1.296963120    -0.068256920 
C18 C     0.663156630     1.433713350    -0.098142110 
C19 C     0.578103120     1.573696730    -0.055105010 
C20 C     0.693238790     1.577671270     0.016915690 
C21 C     0.896410180     1.440778740     0.047080780 
N1 N     1.523375020     0.971059590     0.107377330 
N2 N     1.187748760     1.155118590     0.030278680 
N3 N     0.363040430     1.719250000    -0.086475800 
O1 O     1.301981570     1.227003100     0.148797670 
O2 O     0.292001390     1.840731070    -0.047298010 
O3 O     0.266621810     1.710936160    -0.150165200 
H1 H     1.473549710     0.605421800     0.745926500 
H2 H     1.287180830     0.559805110     0.653434910 
H3 H     1.127370910     0.756328360     0.689028760 
H4 H     1.601563810     0.719219740     0.723979430 
H5 H     1.760705220     0.524027670     0.688793110 
H6 H     1.306623160     0.609721890     0.567540730 
H7 H     1.147668340     0.805000020     0.602766200 
H8 H     1.622726720     0.767503390     0.639328880 
H9 H     1.781658400     0.572221180     0.604118470 
H10 H     1.326988670     0.658236680     0.482786580 
H11 H     1.169028000     0.853454740     0.518049650 
H12 H     1.645326410     0.814825220     0.554621310 
H13 H     1.802919270     0.619664930     0.519295880 
H14 H     1.347752770     0.706404090     0.398034450 
H15 H     1.191751590     0.901459180     0.433460080 
H16 H     1.670080910     0.860933480     0.469963350 
H17 H     1.825186630     0.666039000     0.434335860 
H18 H     1.368989710     0.754259190     0.313268210 
H19 H     1.216179430     0.948978620     0.349061470 
H20 H     1.697293460     0.905723470     0.385412370 
H21 H     1.848468200     0.711309270     0.349199470 
H22 H     1.390275520     0.802161130     0.228508800 
H23 H     1.242414620     0.996279520     0.264994540 
H24 H     1.726955030     0.949306000     0.301111310 
H25 H     1.872257520     0.755660150     0.263848250 
H26 H     1.410191410     0.851569370     0.143498320 
H27 H     1.271416690     1.044993360     0.181736280 
H28 H     1.753973460     0.995438860     0.217377800 
H29 H     1.897125950     0.801677960     0.178642660 
H30 H     1.544697350     0.890695270     0.065519420 
H31 H     1.231558090     1.062506940    -0.006313920 
H32 H     0.933182420     1.187288510    -0.101429250 
H33 H     0.569799010     1.434331360    -0.153922150 
H34 H     0.622187160     1.688505590     0.048740140 
H35 H     0.987886250     1.441715910     0.102789560 

#END
data_-170.843_gel25_2_7058 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 22.4994
_cell_length_b 8.946
_cell_length_c 6.978
_cell_angle_alpha 73.3461
_cell_angle_beta 65.8995
_cell_angle_gamma 102.2309
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.200040710     1.039115210     0.410102750 
C2 C     0.187274240     1.039470230     0.210826960 
C3 C     0.115417420     0.911671320     0.291399970 
C4 C     0.102084890     0.911130200     0.093389670 
C5 C     0.030239690     0.783417770     0.173955730 
C6 C     0.016885940     0.783482490    -0.024204340 
C7 C    -0.054922530     0.655786780     0.056039890 
C8 C    -0.068330040     0.656753500    -0.142271740 
C9 C    -0.140045440     0.528860240    -0.062443240 
C10 C    -0.153533630     0.530994200    -0.260920300 
C11 C    -0.225057750     0.402491590    -0.181497410 
C12 C    -0.238656300     0.405995110    -0.380141140 
C13 C    -0.309750990     0.275768810    -0.300664660 
C14 C    -0.322354780     0.281932130    -0.501838910 
C15 C    -0.395478320    -0.003749710    -0.406584070 
C16 C    -0.487987100    -0.278244410    -0.286858390 
C17 C    -0.559956160    -0.357473820    -0.205729760 
C18 C    -0.588208760    -0.524833510    -0.160928280 
C19 C    -0.544299620    -0.614724370    -0.197314400 
C20 C    -0.473022650    -0.538980430    -0.277438880 
C21 C    -0.444494870    -0.371169140    -0.322603490 
N1 N    -0.389360660     0.156950290    -0.430875650 
N2 N    -0.463846150    -0.109196660    -0.327542500 
N3 N    -0.573935410    -0.792387540    -0.149872800 
O1 O    -0.345907460    -0.048858600    -0.451755500 
O2 O    -0.534018470    -0.868390060    -0.183227840 
O3 O    -0.637013320    -0.854654110    -0.079450570 
H1 H     0.251623830     1.131553360     0.347805390 
H2 H     0.160409570     1.069066440     0.531328410 
H3 H     0.197490240     0.915461900     0.507160720 
H4 H     0.228533110     1.012929600     0.089426990 
H5 H     0.191867080     1.165685950     0.113107060 
H6 H     0.074079970     0.938057600     0.413052680 
H7 H     0.110783700     0.785273020     0.389117710 
H8 H     0.143436400     0.884770500    -0.028198920 
H9 H     0.106747970     1.037572590    -0.004228280 
H10 H    -0.011113900     0.809535010     0.295929680 
H11 H     0.025619140     0.656902640     0.271081010 
H12 H     0.058270220     0.757520240    -0.146298640 
H13 H     0.021477760     0.910014990    -0.121175330 
H14 H    -0.096309150     0.681356250     0.178768540 
H15 H    -0.059429660     0.529153690     0.152213600 
H16 H    -0.026864560     0.631559470    -0.265272510 
H17 H    -0.063938970     0.783358290    -0.238097000 
H18 H    -0.181522590     0.553477390     0.061449640 
H19 H    -0.144301340     0.402142740     0.032245350 
H20 H    -0.111912960     0.507059920    -0.385284480 
H21 H    -0.149541320     0.657595030    -0.354986930 
H22 H    -0.266729590     0.425565460    -0.055963110 
H23 H    -0.228855620     0.275773660    -0.089126460 
H24 H    -0.196731510     0.384063490    -0.506362230 
H25 H    -0.235363570     0.532487400    -0.471549770 
H26 H    -0.352176720     0.295940100    -0.173702420 
H27 H    -0.312621940     0.149090510    -0.214294940 
H28 H    -0.280958040     0.259146090    -0.627125140 
H29 H    -0.321048710     0.406064890    -0.590843730 
H30 H    -0.431541260     0.189647850    -0.391798370 
H31 H    -0.500936190    -0.058644360    -0.295421800 
H32 H    -0.593817400    -0.286443170    -0.177803640 
H33 H    -0.643376980    -0.587130650    -0.098510670 
H34 H    -0.440483560    -0.612640740    -0.303762040 
H35 H    -0.389382040    -0.310479690    -0.384787110 

#END
data_-170.738_gel25_2_17321 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 9.0365
_cell_length_b 6.1906
_cell_length_c 43.884
_cell_angle_alpha 148.5118
_cell_angle_beta 80.7182
_cell_angle_gamma 86.8686
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C    -0.254949920     2.562004510     0.211204410 
C2 C    -0.201752740     2.229325030     0.195780610 
C3 C    -0.064639140     1.793072640     0.130099190 
C4 C    -0.010624360     1.457724280     0.114169230 
C5 C     0.126400280     1.021555000     0.048498610 
C6 C     0.179858870     0.685920350     0.032546820 
C7 C     0.316929620     0.249632460    -0.033095250 
C8 C     0.369552010    -0.086503890    -0.049098940 
C9 C     0.506880900    -0.522630360    -0.114661800 
C10 C     0.558418360    -0.859459910    -0.130742480 
C11 C     0.696370930    -1.294730820    -0.196134800 
C12 C     0.746635290    -1.632454900    -0.212319950 
C13 C     0.886107520    -2.064673230    -0.277312740 
C14 C     0.933932540    -2.397989760    -0.292612770 
C15 C     1.224706840    -2.838388900    -0.359370210 
C16 C     1.506489540    -3.389546060    -0.443753770 
C17 C     1.595312330    -3.822072720    -0.509482340 
C18 C     1.762272550    -3.987149990    -0.535189750 
C19 C     1.842091660    -3.718509500    -0.494991750 
C20 C     1.756771800    -3.290089930    -0.429893970 
C21 C     1.589337230    -3.123410690    -0.403936030 
N1 N     1.068566280    -2.810273150    -0.353939600 
N2 N     1.338561590    -3.249306510    -0.421804550 
N3 N     2.019211700    -3.891299330    -0.521951910 
O1 O     1.259862250    -2.535538790    -0.314006110 
O2 O     2.086168450    -3.646961090    -0.485407990 
O3 O     2.090106190    -4.270641420    -0.579565330 
H1 H    -0.352990080     2.869864740     0.258276320 
H2 H    -0.297600330     2.421807230     0.176435620 
H3 H    -0.154676390     2.650366770     0.210422060 
H4 H    -0.163119810     2.381432130     0.232066950 
H5 H    -0.305255790     2.155236120     0.198457550 
H6 H    -0.103147510     1.640685400     0.093743920 
H7 H     0.039062580     1.866846850     0.127383930 
H8 H     0.027836280     1.610293130     0.150538770 
H9 H    -0.114406170     1.384287370     0.116913670 
H10 H     0.088087810     0.869415420     0.012133710 
H11 H     0.230355960     1.094702840     0.045785020 
H12 H     0.218033930     0.838150910     0.068938350 
H13 H     0.075860500     0.612750420     0.035236360 
H14 H     0.278991720     0.098116910    -0.069478120 
H15 H     0.421185770     0.322451470    -0.035720040 
H16 H     0.407150500     0.065288200    -0.012647000 
H17 H     0.265287670    -0.159750550    -0.046576190 
H18 H     0.469643730    -0.673479950    -0.151109410 
H19 H     0.611476310    -0.449776610    -0.117078760 
H20 H     0.595032450    -0.708078390    -0.094168750 
H21 H     0.453897420    -0.933493110    -0.128560330 
H22 H     0.660348630    -1.445145430    -0.232736380 
H23 H     0.801338110    -1.221332080    -0.198165800 
H24 H     0.781585420    -1.480934480    -0.175493610 
H25 H     0.641868440    -1.708390370    -0.210743030 
H26 H     0.852932650    -2.219088310    -0.314594640 
H27 H     0.992104340    -1.991745930    -0.278585790 
H28 H     0.969723170    -2.249255980    -0.256262960 
H29 H     0.831748940    -2.485680890    -0.292847500 
H30 H     1.044140320    -3.067656090    -0.392534860 
H31 H     1.295989800    -3.476584350    -0.455760180 
H32 H     1.532093940    -4.029263570    -0.540482360 
H33 H     1.831856510    -4.318555590    -0.585571790 
H34 H     1.822759970    -3.090803310    -0.400100610 
H35 H     1.521315120    -2.792254980    -0.353603060 

#END
data_-170.732_gel25_15_5842 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 58.1093
_cell_length_b 4.4825
_cell_length_c 18.0987
_cell_angle_alpha 90.0
_cell_angle_beta 97.7354
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.608835540     1.918507490     0.840755220 
C2 C     0.588627940     2.085287960     0.795900450 
C3 C     0.568997300     1.878447950     0.762352480 
C4 C     0.548682790     2.043103170     0.717431830 
C5 C     0.529055190     1.836329930     0.683921460 
C6 C     0.508715590     2.001457340     0.639251380 
C7 C     0.489076780     1.795010810     0.605670170 
C8 C     0.468697000     1.960759210     0.561392050 
C9 C     0.449062870     1.754643730     0.527612160 
C10 C     0.428629290     1.921159160     0.483849560 
C11 C     0.409041310     1.715205210     0.449670670 
C12 C     0.388540830     1.882583130     0.406520940 
C13 C     0.369134270     1.675924910     0.371504240 
C14 C     0.348788020     1.847949090     0.328906140 
C15 C     0.331258720     1.534041520     0.225102320 
C16 C     0.308227540     1.188786820     0.134229490 
C17 C     0.288153730     1.009954450     0.123526000 
C18 C     0.282519940     0.848009830     0.058643890 
C19 C     0.297043970     0.864074200     0.003608600 
C20 C     0.316966940     1.039384140     0.012988130 
C21 C     0.322672030     1.202147150     0.077968350 
N1 N     0.330213380     1.655360440     0.293937000 
N2 N     0.312617690     1.344633700     0.201284670 
N3 N     0.291188170     0.692561600    -0.065332370 
O1 O     0.346823870     1.589007360     0.188369810 
O2 O     0.304318020     0.710776890    -0.112756630 
O3 O     0.273475890     0.540654560    -0.071518730 
H1 H     0.622576710     2.071363600     0.864126910 
H2 H     0.603025890     1.795272200     0.887059080 
H3 H     0.616508340     1.757262580     0.805790900 
H4 H     0.595005160     2.212044120     0.750981490 
H5 H     0.581648730     2.250333910     0.831696790 
H6 H     0.562611460     1.751310600     0.807266210 
H7 H     0.575962630     1.713262320     0.726474520 
H8 H     0.555078620     2.170210870     0.672543970 
H9 H     0.541735800     2.208250490     0.753350550 
H10 H     0.522690580     1.708735040     0.728785820 
H11 H     0.535980750     1.671613410     0.647849740 
H12 H     0.515081030     2.129276130     0.594428300 
H13 H     0.501790980     2.166022920     0.675370080 
H14 H     0.482763080     1.666394690     0.650457410 
H15 H     0.495972530     1.631165710     0.569310250 
H16 H     0.475015890     2.089904160     0.516708840 
H17 H     0.461784790     2.124180950     0.597831820 
H18 H     0.442813810     1.624356010     0.572234400 
H19 H     0.455939090     1.592279240     0.490841340 
H20 H     0.434889650     2.052387770     0.439422040 
H21 H     0.421703060     2.082681940     0.520737830 
H22 H     0.402860010     1.582386720     0.493973430 
H23 H     0.415910680     1.555283700     0.412313130 
H24 H     0.394753750     2.016895910     0.362566160 
H25 H     0.381557920     2.041094580     0.444049200 
H26 H     0.362806310     1.539498740     0.414860490 
H27 H     0.375888040     1.522137040     0.332673410 
H28 H     0.354882410     1.980486930     0.284824150 
H29 H     0.341265260     2.001276330     0.366096540 
H30 H     0.317070210     1.604672010     0.322684100 
H31 H     0.300688270     1.314890470     0.236232080 
H32 H     0.276927340     0.998691660     0.166735540 
H33 H     0.267164190     0.709801690     0.049761290 
H34 H     0.327843980     1.046570240    -0.030940710 
H35 H     0.338039730     1.339154450     0.086159610 

#END
data_-170.633_gel25_60_42011 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 58.8926
_cell_length_b 4.5714
_cell_length_c 16.705
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.619968230     0.042975840     0.241310300 
C2 C     0.598383390    -0.113641890     0.268851540 
C3 C     0.578763210     0.096167620     0.286613490 
C4 C     0.557079290    -0.058322860     0.314131050 
C5 C     0.537463560     0.151421730     0.331855360 
C6 C     0.515766240    -0.003507550     0.359077800 
C7 C     0.496135860     0.205918370     0.376865510 
C8 C     0.474417010     0.050418370     0.403625930 
C9 C     0.454781140     0.259507760     0.421629470 
C10 C     0.433033170     0.103306300     0.447781530 
C11 C     0.413422300     0.312196560     0.466256760 
C12 C     0.391637040     0.155210880     0.491682940 
C13 C     0.372161130     0.364667540     0.511235980 
C14 C     0.350535960     0.203087480     0.536199750 
C15 C     0.329939490     0.513327780     0.631777360 
C16 C     0.304804480     0.857408370     0.708283350 
C17 C     0.285745400     1.041123710     0.701009180 
C18 C     0.277826910     1.199073950     0.765780940 
C19 C     0.289009680     1.174034780     0.838830410 
C20 C     0.307873750     0.993772100     0.847392310 
C21 C     0.315862260     0.834992830     0.782581160 
N1 N     0.331815710     0.398385980     0.556446940 
N2 N     0.311660310     0.706101450     0.639999210 
N3 N     0.280717920     1.341255850     0.907778720 
O1 O     0.342853570     0.450623860     0.686052480 
O2 O     0.290925150     1.315118830     0.971304720 
O3 O     0.264036280     1.497753930     0.897842510 
H1 H     0.633677520    -0.111802370     0.228958310 
H2 H     0.616890730     0.168679710     0.186624510 
H3 H     0.626014510     0.195773390     0.287014510 
H4 H     0.602053120    -0.242980950     0.322590940 
H5 H     0.593022570    -0.270433640     0.222914820 
H6 H     0.575086010     0.225883810     0.232873090 
H7 H     0.584107490     0.253098360     0.332624750 
H8 H     0.560767220    -0.188013200     0.367853620 
H9 H     0.551754340    -0.215222270     0.268094200 
H10 H     0.533805280     0.281574260     0.278190730 
H11 H     0.542760180     0.307900890     0.378033160 
H12 H     0.519426660    -0.133877770     0.412697960 
H13 H     0.510473050    -0.159836860     0.312851330 
H14 H     0.492524690     0.337044860     0.323338000 
H15 H     0.501388950     0.361542460     0.423318810 
H16 H     0.478036600    -0.081223430     0.457044570 
H17 H     0.469153030    -0.104779460     0.357073040 
H18 H     0.451227600     0.392234930     0.368349690 
H19 H     0.459993330     0.413669030     0.468496860 
H20 H     0.436604070    -0.030338120     0.500859310 
H21 H     0.427781080    -0.050001790     0.400743530 
H22 H     0.409924320     0.447357130     0.413397300 
H23 H     0.418595190     0.463937420     0.513734370 
H24 H     0.395177300     0.018589380     0.544193420 
H25 H     0.386367910     0.004911360     0.443918340 
H26 H     0.368489620     0.503381460     0.459264430 
H27 H     0.377142260     0.510375580     0.560149950 
H28 H     0.353962470     0.068252090     0.588739240 
H29 H     0.344752880     0.058093440     0.488294870 
H30 H     0.320817270     0.455408110     0.513068760 
H31 H     0.302044610     0.742366660     0.591064360 
H32 H     0.277129590     1.059380550     0.643822360 
H33 H     0.263218910     1.340954070     0.760967410 
H34 H     0.316135740     0.979630680     0.905028090 
H35 H     0.330452740     0.694249210     0.788152600 

#END
data_-170.633_gel25_60_72497 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 58.8925
_cell_length_b 4.5714
_cell_length_c 16.705
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.380031760     0.542975810     0.258689780 
C2 C     0.401616610     0.386358090     0.231148520 
C3 C     0.421236790     0.596167560     0.213386570 
C4 C     0.442920710     0.441677090     0.185868990 
C5 C     0.462536440     0.651421650     0.168144670 
C6 C     0.484233760     0.496492370     0.140922210 
C7 C     0.503864140     0.705918260     0.123134490 
C8 C     0.525583000     0.550418270     0.096374050 
C9 C     0.545218870     0.759507630     0.078370510 
C10 C     0.566966840     0.603306170     0.052218420 
C11 C     0.586577710     0.812196400     0.033743190 
C12 C     0.608362970     0.655210720     0.008316980 
C13 C     0.627838890     0.864667370    -0.011236060 
C14 C     0.649464050     0.703087310    -0.036199850 
C15 C     0.670060520     1.013327590    -0.131777460 
C16 C     0.695195530     1.357408160    -0.208283440 
C17 C     0.714254610     1.541123450    -0.201009280 
C18 C     0.722173100     1.699073700    -0.265781030 
C19 C     0.710990310     1.674034560    -0.338830470 
C20 C     0.692126240     1.493771920    -0.347392370 
C21 C     0.684137740     1.334992660    -0.282581230 
N1 N     0.668184310     0.898385780    -0.056447040 
N2 N     0.688339700     1.206101230    -0.139999310 
N3 N     0.719282070     1.841255650    -0.407778780 
O1 O     0.657146430     0.950623710    -0.186052550 
O2 O     0.709074830     1.815118650    -0.471304750 
O3 O     0.735963720     1.997753690    -0.397842570 
H1 H     0.366322470     0.388197620     0.271041780 
H2 H     0.383109280     0.668679640     0.313375560 
H3 H     0.373985480     0.695773370     0.212985590 
H4 H     0.397946870     0.257019060     0.177409130 
H5 H     0.406977430     0.229566320     0.277085220 
H6 H     0.424913990     0.725883730     0.267126960 
H7 H     0.415892500     0.753098310     0.167375330 
H8 H     0.439232780     0.311986790     0.132146420 
H9 H     0.448245670     0.284777680     0.231905820 
H10 H     0.466194730     0.781574140     0.221809290 
H11 H     0.457239820     0.807900820     0.121966890 
H12 H     0.480573330     0.366122190     0.087302050 
H13 H     0.489526960     0.340163060     0.187148660 
H14 H     0.507475320     0.837044720     0.176662000 
H15 H     0.498611050     0.861542360     0.076681210 
H16 H     0.521963410     0.418776500     0.042955420 
H17 H     0.530846980     0.395220430     0.142926930 
H18 H     0.548772410     0.892234760     0.131650280 
H19 H     0.540006680     0.913668900     0.031503130 
H20 H     0.563395930     0.469661780    -0.000859350 
H21 H     0.572218940     0.449998070     0.099256400 
H22 H     0.590075690     0.947356940     0.086602640 
H23 H     0.581404810     0.963937270    -0.013734410 
H24 H     0.604822700     0.518589260    -0.044193490 
H25 H     0.613632110     0.504911200     0.056081560 
H26 H     0.631510390     1.003381250     0.040735480 
H27 H     0.622857750     1.010375410    -0.060150010 
H28 H     0.646037530     0.568251940    -0.088739330 
H29 H     0.655247140     0.558093260     0.011705010 
H30 H     0.679182760     0.955407880    -0.013068890 
H31 H     0.697955400     1.242366410    -0.091064480 
H32 H     0.722870420     1.559380270    -0.143822470 
H33 H     0.736781100     1.840953790    -0.260967500 
H34 H     0.683864250     1.479630530    -0.405028130 
H35 H     0.669547260     1.194249070    -0.288152660 

#END
data_-170.520_gel25_15_56507 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 18.1729
_cell_length_b 5.6531
_cell_length_c 46.4108
_cell_angle_alpha 90.0
_cell_angle_beta 111.1818
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.274708140     2.821638660     0.121726610 
C2 C     0.335670540     2.663897220     0.145247070 
C3 C     0.299582890     2.502672160     0.163131400 
C4 C     0.360059950     2.343937100     0.186700370 
C5 C     0.323975440     2.182702820     0.204569220 
C6 C     0.384489280     2.023448980     0.228047140 
C7 C     0.348512670     1.862173730     0.245947830 
C8 C     0.409054940     1.702099840     0.269283220 
C9 C     0.373227930     1.541077760     0.287262060 
C10 C     0.433795400     1.379916010     0.310410110 
C11 C     0.398136080     1.219776310     0.328534810 
C12 C     0.458721790     1.057291910     0.351460790 
C13 C     0.423137740     0.899863420     0.369866560 
C14 C     0.484660800     0.738323130     0.392546450 
C15 C     0.445556260     0.672663400     0.437338420 
C16 C     0.395316490     0.538219900     0.478392320 
C17 C     0.358466310     0.348386770     0.487445280 
C18 C     0.341490660     0.360748730     0.514127220 
C19 C     0.361436800     0.564694130     0.532070170 
C20 C     0.397893510     0.754419520     0.523570570 
C21 C     0.415025080     0.742667610     0.496833230 
N1 N     0.452398030     0.589131500     0.410751610 
N2 N     0.410278130     0.511089550     0.451164340 
N3 N     0.343513240     0.579139890     0.560388290 
O1 O     0.468711800     0.867644650     0.447881150 
O2 O     0.361666850     0.761042230     0.575699190 
O3 O     0.311348230     0.408183180     0.567105190 
H1 H     0.302017470     2.934555460     0.109273820 
H2 H     0.229312500     2.715393470     0.104635800 
H3 H     0.244987390     2.936716400     0.133070640 
H4 H     0.381354810     2.774385620     0.161650180 
H5 H     0.365913880     2.554910240     0.133401180 
H6 H     0.253807190     2.392105090     0.146731590 
H7 H     0.269335510     2.611605860     0.175012810 
H8 H     0.405817390     2.454578020     0.203087230 
H9 H     0.390280140     2.235145860     0.174797890 
H10 H     0.278098440     2.072404480     0.188182060 
H11 H     0.293919260     2.291435680     0.216538990 
H12 H     0.430407740     2.133710840     0.244418380 
H13 H     0.414491570     1.914677570     0.216058150 
H14 H     0.302397520     1.752476310     0.229574880 
H15 H     0.318778280     1.970902400     0.258041700 
H16 H     0.455265130     1.811736960     0.285615130 
H17 H     0.438659830     1.593124510     0.257161000 
H18 H     0.326739990     1.432216120     0.270932650 
H19 H     0.344007030     1.650030290     0.299527460 
H20 H     0.480448710     1.488681030     0.326662170 
H21 H     0.462776430     1.270342270     0.298109250 
H22 H     0.351113660     1.111949630     0.312306800 
H23 H     0.369726070     1.329258110     0.341040460 
H24 H     0.505990830     1.165062100     0.367547030 
H25 H     0.486744860     0.946496580     0.338913910 
H26 H     0.375570460     0.791576040     0.354041460 
H27 H     0.396783470     1.009683130     0.383001510 
H28 H     0.531555090     0.845044350     0.408709480 
H29 H     0.511616620     0.622477570     0.380261760 
H30 H     0.432558350     0.426898780     0.402734380 
H31 H     0.393287540     0.354443620     0.440433520 
H32 H     0.343106850     0.190036340     0.473314740 
H33 H     0.313189030     0.216271190     0.521323070 
H34 H     0.412554070     0.910031670     0.538066620 
H35 H     0.443262110     0.887998540     0.489904070 

#END
data_-170.384_gel25_60_75413 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,-z
3 -x,+y,1/2-z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,+z
7 +x,-y,1/2+z
8 1/2+x,1/2+y,1/2-z
_cell_length_a 8.844
_cell_length_b 8.8848
_cell_length_c 59.2868
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     1.006147470    -5.297656320     0.648757440 
C2 C     0.969500710    -5.204521030     0.669759730 
C3 C     0.901552500    -5.298277190     0.688902940 
C4 C     0.864623750    -5.206201390     0.710003480 
C5 C     0.796754450    -5.299944270     0.729142890 
C6 C     0.760417460    -5.207795300     0.750261430 
C7 C     0.692470820    -5.301347460     0.769414430 
C8 C     0.657044230    -5.209141580     0.790561700 
C9 C     0.588748650    -5.302419640     0.809716800 
C10 C     0.554513730    -5.210163590     0.830902640 
C11 C     0.485396050    -5.303111910     0.850025570 
C12 C     0.452574930    -5.210821980     0.871259940 
C13 C     0.381468150    -5.303530330     0.890231970 
C14 C     0.350170900    -5.209201320     0.911315640 
C15 C     0.126634280    -5.314299640     0.930185970 
C16 C    -0.068447060    -5.445240390     0.953851560 
C17 C    -0.087092500    -5.538454510     0.972836510 
C18 C    -0.229282820    -5.584217830     0.979643910 
C19 C    -0.354736990    -5.536635230     0.967408600 
C20 C    -0.338974540    -5.444482920     0.948596210 
C21 C    -0.196574470    -5.398333320     0.941720130 
N1 N     0.279999510    -5.294601060     0.929529770 
N2 N     0.078845740    -5.404421690     0.948152170 
N3 N    -0.505921900    -5.584907070     0.974518910 
O1 O     0.041086730    -5.257435470     0.916535360 
O2 O    -0.614252780    -5.541402290     0.963401080 
O3 O    -0.515162470    -5.666121680     0.991192560 
H1 H     1.054629530    -5.228057370     0.635381940 
H2 H     1.087444740    -5.386811210     0.652647530 
H3 H     0.904412680    -5.351434510     0.642015300 
H4 H     0.890634160    -5.114078000     0.665297780 
H5 H     1.072449930    -5.148931610     0.675826390 
H6 H     0.980366890    -5.388907310     0.693372240 
H7 H     0.798442750    -5.353897410     0.682851470 
H8 H     0.785842160    -5.115593790     0.705523820 
H9 H     0.967782800    -5.150610960     0.716036170 
H10 H     0.875378540    -5.390755140     0.733592160 
H11 H     0.693385800    -5.355254130     0.723136150 
H12 H     0.681904650    -5.116898500     0.745810780 
H13 H     0.863855550    -5.152584150     0.756265500 
H14 H     0.770730110    -5.392578000     0.773814640 
H15 H     0.588701340    -5.356093180     0.763446690 
H16 H     0.579056110    -5.117709700     0.786154940 
H17 H     0.760933020    -5.154655750     0.796541730 
H18 H     0.666360510    -5.394327190     0.814055680 
H19 H     0.484409750    -5.356231300     0.803783380 
H20 H     0.477400370    -5.117901910     0.826549870 
H21 H     0.659032610    -5.156856420     0.836878180 
H22 H     0.561932530    -5.396024440     0.854302300 
H23 H     0.380261620    -5.355417420     0.844121940 
H24 H     0.376887320    -5.117360090     0.866947010 
H25 H     0.558000720    -5.159365750     0.877263280 
H26 H     0.455843210    -5.397753890     0.894666230 
H27 H     0.274470810    -5.352115800     0.884497010 
H28 H     0.274146490    -5.116602330     0.907114750 
H29 H     0.454944470    -5.160405540     0.917829980 
H30 H     0.347187120    -5.343421380     0.941110100 
H31 H     0.159466200    -5.445796800     0.958452100 
H32 H     0.011352460    -5.575048330     0.982277670 
H33 H    -0.245105320    -5.655817460     0.994182930 
H34 H    -0.438924010    -5.409681040     0.939498190 
H35 H    -0.182291800    -5.326922080     0.927186370 

#END
data_-170.347_gel25_2_3847 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 6.9898
_cell_length_b 16.0912
_cell_length_c 51.4137
_cell_angle_alpha 32.9281
_cell_angle_beta 21.7012
_cell_angle_gamma 33.9903
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.109726380     0.888595160     0.697537240 
C2 C    -0.106191830     0.913370190     0.690515140 
C3 C     0.111541150     1.034450930     0.615981710 
C4 C    -0.101542110     1.059994260     0.608352910 
C5 C     0.116299710     1.180989900     0.533830920 
C6 C    -0.095640290     1.205956640     0.526181050 
C7 C     0.121593310     1.326972340     0.451705850 
C8 C    -0.088430310     1.351073530     0.443999970 
C9 C     0.127333750     1.472327600     0.369632980 
C10 C    -0.080109810     1.495305760     0.361842400 
C11 C     0.132850210     1.617195330     0.287685790 
C12 C    -0.071447230     1.638853600     0.279779090 
C13 C     0.135849270     1.762402770     0.206068320 
C14 C    -0.071630800     1.781680270     0.199229780 
C15 C    -0.151587840     2.056460660     0.124012670 
C16 C    -0.074963340     2.318628960     0.028305660 
C17 C     0.244083110     2.391846150    -0.046678470 
C18 C     0.107234940     2.553123640    -0.075602960 
C19 C    -0.353349900     2.642910280    -0.029334280 
C20 C    -0.674616540     2.573050590     0.044940040 
C21 C    -0.538757180     2.411353260     0.074151850 
N1 N     0.113547940     1.900812760     0.129890690 
N2 N     0.092169570     2.155480780     0.052920730 
N3 N    -0.500608240     2.814105930    -0.059674280 
O1 O    -0.561336990     2.102837990     0.175997840 
O2 O    -0.907946470     2.890137480    -0.017641730 
O3 O    -0.207178620     2.871299220    -0.125421670 
H1 H    -0.051445520     0.801532440     0.751170170 
H2 H     0.545099710     0.847188880     0.653477100 
H3 H     0.005529050     0.998683510     0.692866790 
H4 H    -0.543101560     0.951325540     0.736211000 
H5 H    -0.008082540     0.800695620     0.697262520 
H6 H     0.548891770     0.996622340     0.570199530 
H7 H     0.013261720     1.147308360     0.609194090 
H8 H    -0.538819130     1.097787890     0.654147280 
H9 H    -0.003180720     0.947079220     0.615167090 
H10 H     0.553633310     1.143388210     0.488024550 
H11 H     0.016874760     1.294033400     0.527075110 
H12 H    -0.532981820     1.243418240     0.572021170 
H13 H     0.004185260     1.092879330     0.532902970 
H14 H     0.559035510     1.289820400     0.405847030 
H15 H     0.020000940     1.440239560     0.445094390 
H16 H    -0.525887260     1.387883440     0.489944520 
H17 H     0.014189030     1.237800030     0.450483360 
H18 H     0.564924730     1.435977870     0.323653760 
H19 H     0.022185050     1.585840610     0.363321510 
H20 H    -0.517694540     1.531030510     0.407976920 
H21 H     0.027023850     1.381850670     0.367868410 
H22 H     0.570580200     1.582178860     0.241470070 
H23 H     0.022084970     1.730958020     0.281908600 
H24 H    -0.509088960     1.672811400     0.326264640 
H25 H     0.042793060     1.525231820     0.285016070 
H26 H     0.573473410     1.730122960     0.159063550 
H27 H     0.011947150     1.876790200     0.201411220 
H28 H    -0.507013400     1.816402790     0.245156830 
H29 H     0.051294040     1.670229360     0.202393100 
H30 H     0.451412840     1.866868440     0.085674090 
H31 H     0.430956340     2.104448120     0.013963550 
H32 H     0.602600450     2.320939060    -0.082366600 
H33 H     0.348906480     2.610759730    -0.133078900 
H34 H    -1.029529800     2.646444700     0.079255010 
H35 H    -0.783123610     2.355275010     0.131575140 

#END
data_-170.317_gel25_2_3057 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
_cell_length_a 23.4047
_cell_length_b 19.2374
_cell_length_c 17.1639
_cell_angle_alpha 68.9862
_cell_angle_beta 170.9958
_cell_angle_gamma 111.3058
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.255333240     0.197482690    -0.830904290 
C2 C     0.428320770     0.190457200    -0.675678500 
C3 C     0.322605040     0.115927330    -0.827910740 
C4 C     0.494538780     0.108295180    -0.673900030 
C5 C     0.388963110     0.033776750    -0.825918560 
C6 C     0.562228710     0.026123550    -0.669978330 
C7 C     0.456806610    -0.048348100    -0.821910170 
C8 C     0.632066650    -0.056057310    -0.663053890 
C9 C     0.526294570    -0.130420760    -0.815682370 
C10 C     0.704144800    -0.138214630    -0.653028110 
C11 C     0.596951220    -0.212367740    -0.807924090 
C12 C     0.777864620    -0.220277710    -0.640770560 
C13 C     0.666127950    -0.293985030    -0.802315300 
C14 C     0.851200950    -0.300826900    -0.629690070 
C15 C     0.433783880    -0.376043260    -1.246643420 
C16 C     0.074191950    -0.471747560    -1.772659590 
C17 C     0.062243190    -0.546727140    -1.782808890 
C18 C    -0.214641320    -0.575652330    -2.192037330 
C19 C    -0.483465700    -0.529388940    -2.596940650 
C20 C    -0.477048520    -0.455119180    -2.594970400 
C21 C    -0.199794580    -0.425906700    -2.185240120 
N1 N     0.744269800    -0.370162880    -0.786386390 
N2 N     0.362757810    -0.447131430    -1.345567660 
N3 N    -0.778290440    -0.559729700    -3.032611570 
O1 O     0.242037600    -0.324063010    -1.536777230 
O2 O    -1.011439310    -0.517701860    -3.383845830 
O3 O    -0.774429300    -0.625472970    -3.020167630 
H1 H     0.335640020     0.251112980    -0.717190120 
H2 H     0.338159190     0.153428150    -0.662586120 
H3 H    -0.043493470     0.192811930    -1.235145210 
H4 H     0.347747970     0.236147420    -0.839928880 
H5 H     0.726962660     0.197204800    -0.271113910 
H6 H     0.402920560     0.070150800    -0.663958040 
H7 H     0.023723800     0.109139490    -1.232857290 
H8 H     0.414191920     0.154083910    -0.837861320 
H9 H     0.793356040     0.115109580    -0.268986420 
H10 H     0.468581590    -0.012023970    -0.662865580 
H11 H     0.090228420     0.027020710    -1.230936500 
H12 H     0.482908610     0.071958020    -0.832626590 
H13 H     0.860969300     0.032845700    -0.264886760 
H14 H     0.534936990    -0.094201270    -0.660742540 
H15 H     0.158189320    -0.054959820    -1.227178890 
H16 H     0.554633300    -0.010118410    -0.823268220 
H17 H     0.930706880    -0.049573640    -0.257627810 
H18 H     0.602030410    -0.176394310    -0.657591010 
H19 H     0.227849930    -0.136732540    -1.221324430 
H20 H     0.629660240    -0.092085780    -0.809398570 
H21 H     1.002657040    -0.132188280    -0.247090750 
H22 H     0.669106950    -0.258577780    -0.654509450 
H23 H     0.298849040    -0.218145320    -1.214008000 
H24 H     0.707696640    -0.173797840    -0.791408720 
H25 H     1.076250620    -0.215040290    -0.234003260 
H26 H     0.733755460    -0.340984110    -0.655376180 
H27 H     0.369700710    -0.298642710    -1.208469900 
H28 H     0.780183550    -0.254905500    -0.781383620 
H29 H     1.148810670    -0.297663010    -0.223795370 
H30 H     0.896001700    -0.414375370    -0.556472420 
H31 H     0.539844320    -0.486084620    -1.078472120 
H32 H     0.272947230    -0.582411150    -1.465491370 
H33 H    -0.226978730    -0.633124800    -2.204510000 
H34 H    -0.690318180    -0.420808270    -2.915966820 
H35 H    -0.190573040    -0.368486900    -2.177388540 

#END
data_-170.207_gel25_15_14575 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a 50.7716
_cell_length_b 9.5111
_cell_length_c 9.6622
_cell_angle_alpha 90.0
_cell_angle_beta 82.9372
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.379516040     1.008660050     0.504230620 
C2 C     0.395396750     1.127233350     0.426255880 
C3 C     0.420372630     1.075233340     0.335860480 
C4 C     0.436389860     1.193015220     0.257282160 
C5 C     0.461351550     1.141018360     0.166875510 
C6 C     0.477293010     1.258873620     0.087960430 
C7 C     0.502268630     1.207073190    -0.002448570 
C8 C     0.518095920     1.324992690    -0.081897900 
C9 C     0.543114570     1.273455550    -0.172115160 
C10 C     0.558793770     1.391438700    -0.252273600 
C11 C     0.583899710     1.340177860    -0.341902300 
C12 C     0.599405820     1.458217740    -0.422921680 
C13 C     0.624693290     1.407006320    -0.510844970 
C14 C     0.639820290     1.526595000    -0.591329880 
C15 C     0.687339080     1.469478590    -0.615369870 
C16 C     0.734649730     1.395584200    -0.682110470 
C17 C     0.752419510     1.342063110    -0.792816540 
C18 C     0.778653190     1.316568760    -0.776456550 
C19 C     0.787350370     1.344691490    -0.648235210 
C20 C     0.770138840     1.397629270    -0.537406590 
C21 C     0.743818900     1.423356470    -0.553418050 
N1 N     0.664259780     1.480752650    -0.674228980 
N2 N     0.708547830     1.418181350    -0.707505550 
N3 N     0.815149480     1.317731610    -0.630087660 
O1 O     0.689102250     1.502322050    -0.495054130 
O2 O     0.822229600     1.343325520    -0.515968140 
O3 O     0.829710020     1.271059650    -0.730267200 
H1 H     0.361793820     1.048650750     0.567740330 
H2 H     0.373091290     0.931397120     0.431432830 
H3 H     0.391474120     0.953086130     0.573620350 
H4 H     0.401064630     1.204669530     0.501291440 
H5 H     0.382773850     1.183332620     0.360279150 
H6 H     0.414722780     0.997641700     0.260772460 
H7 H     0.433029330     1.019135990     0.401819700 
H8 H     0.442029050     1.270568980     0.332406780 
H9 H     0.423714930     1.249054250     0.191395770 
H10 H     0.455721770     1.063238680     0.091941380 
H11 H     0.474064600     1.085281150     0.232768070 
H12 H     0.482903240     1.336724730     0.162870390 
H13 H     0.464571320     1.314515010     0.022033160 
H14 H     0.496672780     1.128850130    -0.077045120 
H15 H     0.515046890     1.151921270     0.063517620 
H16 H     0.523642350     1.403377520    -0.007344910 
H17 H     0.505316460     1.379925100    -0.148030650 
H18 H     0.537593340     1.194547430    -0.246236290 
H19 H     0.555967800     1.219221570    -0.105906920 
H20 H     0.564223440     1.470626850    -0.178225740 
H21 H     0.545957370     1.445277230    -0.318879860 
H22 H     0.578524270     1.260302550    -0.415422060 
H23 H     0.596839790     1.287379330    -0.275220990 
H24 H     0.604618950     1.538501630    -0.349470320 
H25 H     0.586514250     1.510396470    -0.490421150 
H26 H     0.619770420     1.326273140    -0.584521090 
H27 H     0.637894320     1.357899710    -0.443544320 
H28 H     0.645180590     1.606288700    -0.518494050 
H29 H     0.627433330     1.577201730    -0.661773380 
H30 H     0.663556200     1.452558640    -0.774086660 
H31 H     0.704859640     1.394208340    -0.804924100 
H32 H     0.745468860     1.320414690    -0.892440080 
H33 H     0.792490140     1.275442700    -0.860612960 
H34 H     0.777581820     1.418255260    -0.439301150 
H35 H     0.730212520     1.464375700    -0.468661830 

#END
data_-170.150_gel25_14_3123 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +x,1/2-y,1/2+z
_cell_length_a 27.4814
_cell_length_b 11.7515
_cell_length_c 9.3249
_cell_angle_alpha 90.0
_cell_angle_beta 124.5351
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.667776620     0.854280160    -0.217004850 
C2 C     0.713774950     0.773026520    -0.077249230 
C3 C     0.764074560     0.834620640     0.084307220 
C4 C     0.810302810     0.754099880     0.225009400 
C5 C     0.860572080     0.815677520     0.386537240 
C6 C     0.906646490     0.735013960     0.527383700 
C7 C     0.956963860     0.796449840     0.688974080 
C8 C     1.002802490     0.715606670     0.830061450 
C9 C     1.053234970     0.776883000     0.991600450 
C10 C     1.098766210     0.695821820     1.133015300 
C11 C     1.149406650     0.756985310     1.294213750 
C12 C     1.194577280     0.675682020     1.436043300 
C13 C     1.245597370     0.737043030     1.595973370 
C14 C     1.290082460     0.654174600     1.736309650 
C15 C     1.388031980     0.743816690     1.892252360 
C16 C     1.484452900     0.844925580     2.090824490 
C17 C     1.519223900     0.900078030     2.252905810 
C18 C     1.573536790     0.945894380     2.308428490 
C19 C     1.593580380     0.936748280     2.201333760 
C20 C     1.559963800     0.882594680     2.040667190 
C21 C     1.505481660     0.836524910     1.984553740 
N1 N     1.339702150     0.710672740     1.889064410 
N2 N     1.430256700     0.801188490     2.044893320 
N3 N     1.651130810     0.985284500     2.259321490 
O1 O     1.393573780     0.724020890     1.774045330 
O2 O     1.667591040     0.976067260     2.162165610 
O3 O     1.679465340     1.032350230     2.401806680 
H1 H     0.632373490     0.808110590    -0.330660080 
H2 H     0.647598720     0.906421490    -0.166721210 
H3 H     0.687882740     0.912132470    -0.261354120 
H4 H     0.732306210     0.720106960    -0.132043820 
H5 H     0.692241180     0.714249490    -0.038347490 
H6 H     0.745568730     0.887678190     0.139192910 
H7 H     0.785681880     0.893427840     0.045521160 
H8 H     0.828781690     0.701063360     0.170050660 
H9 H     0.788649940     0.695323940     0.263660500 
H10 H     0.842091010     0.868908340     0.441299480 
H11 H     0.882334900     0.874251970     0.348019880 
H12 H     0.925092000     0.681707180     0.472598040 
H13 H     0.884856620     0.676505580     0.565903020 
H14 H     0.938512320     0.850075440     0.743433270 
H15 H     0.978920360     0.854627510     0.650626170 
H16 H     1.021162180     0.661804520     0.775522650 
H17 H     0.980825170     0.657594940     0.868558820 
H18 H     1.034877680     0.831138110     1.045703780 
H19 H     1.075434800     0.834416930     0.953306700 
H20 H     1.116951490     0.641255430     1.078754680 
H21 H     1.076571000     0.638601360     1.171735910 
H22 H     1.131270700     0.812165300     1.348004280 
H23 H     1.171920210     0.813486990     1.255817920 
H24 H     1.212399670     0.620021820     1.381900280 
H25 H     1.172120960     0.619685680     1.475376280 
H26 H     1.228364980     0.793327160     1.651140720 
H27 H     1.269005460     0.790903750     1.558051570 
H28 H     1.308176260     0.599098220     1.683176860 
H29 H     1.268606680     0.599792950     1.780029780 
H30 H     1.336662790     0.728567300     1.989258630 
H31 H     1.421113080     0.812986980     2.134379590 
H32 H     1.503250680     0.906840000     2.335580350 
H33 H     1.600640740     0.988482150     2.432538470 
H34 H     1.576926010     0.877054530     1.960899950 
H35 H     1.478860970     0.794264120     1.860463810 

#END
data_-170.020_gel25_62_91665 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 1/2+x,1/2-y,1/2-z
3 -x,1/2+y,-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,1/2+z
7 +x,1/2-y,+z
8 1/2+x,+y,1/2-z
_cell_length_a 16.1018
_cell_length_b 65.1211
_cell_length_c 4.4852
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C     0.464472980     0.600354080     0.787896710 
C2 C     0.503176810     0.583105690     0.973120050 
C3 C     0.520901220     0.563708790     0.791152940 
C4 C     0.559547630     0.546349770     0.974432440 
C5 C     0.577233920     0.526956920     0.792537690 
C6 C     0.615592630     0.509585900     0.976402040 
C7 C     0.633357220     0.490184200     0.794827850 
C8 C     0.671262420     0.472792680     0.979492270 
C9 C     0.689260200     0.453392850     0.798177700 
C10 C     0.726567040     0.435973150     0.983846790 
C11 C     0.745049140     0.416604940     0.802494240 
C12 C     0.781641210     0.399148810     0.989313790 
C13 C     0.801179700     0.379911900     0.806707900 
C14 C     0.837381960     0.362638680     0.998033210 
C15 C     0.932630820     0.342538440     0.685383250 
C16 C     1.008534870     0.317745190     0.354826560 
C17 C     1.001073060     0.298731460     0.208216950 
C18 C     1.065446200     0.291038800     0.037796020 
C19 C     1.138282020     0.302405550     0.012770640 
C20 C     1.147025090     0.321229580     0.155747150 
C21 C     1.082615670     0.328992650     0.326888230 
N1 N     0.857828580     0.344232270     0.827970890 
N2 N     0.940649590     0.324366800     0.521950570 
N3 N     1.206794230     0.294348860    -0.167972550 
O1 O     0.986732650     0.355548230     0.702638880 
O2 O     1.270125620     0.304709160    -0.186238140 
O3 O     1.196710750     0.277696040    -0.290525190 
H1 H     0.452380460     0.613992010     0.923222560 
H2 H     0.405466960     0.595477180     0.689684460 
H3 H     0.505534660     0.604891870     0.604970090 
H4 H     0.561149150     0.588534140     1.074285650 
H5 H     0.461800890     0.579217360     1.158899400 
H6 H     0.462919220     0.558269790     0.689623020 
H7 H     0.562354480     0.567582070     0.605233920 
H8 H     0.617507610     0.551797800     1.075924140 
H9 H     0.518061840     0.542493030     1.160295220 
H10 H     0.519312370     0.521531520     0.690504680 
H11 H     0.618884460     0.530794830     0.607090660 
H12 H     0.673473990     0.515014750     1.078667660 
H13 H     0.573886810     0.505748760     1.161712320 
H14 H     0.575536320     0.484793010     0.691676050 
H15 H     0.675327510     0.493996230     0.610205670 
H16 H     0.728983540     0.478194990     1.083190030 
H17 H     0.629180540     0.468965030     1.163747250 
H18 H     0.631633190     0.448040550     0.693214170 
H19 H     0.731709360     0.457189700     0.614928800 
H20 H     0.784007330     0.441347260     1.089781180 
H21 H     0.683929050     0.432129300     1.166382040 
H22 H     0.687770650     0.411283800     0.694817010 
H23 H     0.788205740     0.420400880     0.621496380 
H24 H     0.838590240     0.404517310     1.098521770 
H25 H     0.738174790     0.395247760     1.169158010 
H26 H     0.744762180     0.374413060     0.695420340 
H27 H     0.846038230     0.383620470     0.631526170 
H28 H     0.894341480     0.367887750     1.105644830 
H29 H     0.793761890     0.358222160     1.173548670 
H30 H     0.814579060     0.333159030     0.808484090 
H31 H     0.891888700     0.314655490     0.523031810 
H32 H     0.944053560     0.289970570     0.228904850 
H33 H     1.060480940     0.276466320    -0.075957950 
H34 H     1.204487250     0.329639260     0.131392430 
H35 H     1.088333720     0.343549510     0.439225140 

#END